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 2ebe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAVRLFQGY MWHPRALALD 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 2.492 122.294 119.800 0.003 0.000 2.394 2 Q HA 0.384 4.726 4.340 0.003 0.000 0.303 2 Q C -0.080 175.923 176.000 0.005 0.000 1.117 2 Q CA 1.214 57.019 55.803 0.004 0.000 0.966 2 Q CB 0.988 29.728 28.738 0.004 0.000 1.275 2 Q HN 0.524 nan 8.270 nan 0.000 0.429 3 A N 2.122 124.945 122.820 0.005 0.000 2.312 3 A HA 0.578 4.899 4.320 0.003 0.000 0.326 3 A C -0.899 176.691 177.584 0.010 0.000 1.172 3 A CA -0.581 51.461 52.037 0.007 0.000 0.821 3 A CB 1.158 20.161 19.000 0.005 0.000 1.166 3 A HN 0.429 nan 8.150 nan 0.000 0.493 4 V N 3.044 122.966 119.914 0.013 0.000 2.483 4 V HA 0.362 4.484 4.120 0.003 0.000 0.297 4 V C 0.015 176.124 176.094 0.025 0.000 1.027 4 V CA -0.614 61.697 62.300 0.019 0.000 0.855 4 V CB 1.582 33.416 31.823 0.019 0.000 0.995 4 V HN 0.925 nan 8.190 nan 0.000 0.424 5 R N 4.862 125.381 120.500 0.032 0.000 2.248 5 R HA 0.461 4.802 4.340 0.003 0.000 0.337 5 R C -0.895 175.445 176.300 0.067 0.000 1.106 5 R CA -0.277 55.850 56.100 0.045 0.000 0.959 5 R CB 0.485 30.814 30.300 0.049 0.000 1.075 5 R HN 0.582 nan 8.270 nan 0.000 0.480 6 L N 4.936 126.195 121.223 0.060 0.000 2.261 6 L HA 0.252 4.594 4.340 0.003 0.000 0.289 6 L C 0.118 177.047 176.870 0.098 0.000 1.059 6 L CA -0.675 54.210 54.840 0.075 0.000 0.816 6 L CB 0.194 42.276 42.059 0.038 0.000 1.191 6 L HN 0.431 nan 8.230 nan 0.000 0.431 7 F N 3.662 123.607 119.950 -0.009 0.000 2.538 7 F HA 0.031 4.560 4.527 0.003 0.000 0.371 7 F C 1.193 176.979 175.800 -0.023 0.000 1.087 7 F CA 0.351 58.334 58.000 -0.028 0.000 1.250 7 F CB 0.636 39.614 39.000 -0.038 0.000 1.110 7 F HN 0.508 nan 8.300 nan 0.000 0.570 8 Q N 4.309 123.662 119.800 -0.744 0.000 2.353 8 Q HA 0.364 4.705 4.340 0.003 0.000 0.240 8 Q C 0.889 176.442 176.000 -0.746 0.000 0.868 8 Q CA 0.629 56.104 55.803 -0.548 0.000 0.944 8 Q CB 0.875 29.436 28.738 -0.295 0.000 1.104 8 Q HN 1.001 nan 8.270 nan 0.000 0.531 9 G N -0.270 107.645 108.800 -1.475 0.000 2.278 9 G HA2 0.036 3.998 3.960 0.003 0.000 0.265 9 G HA3 0.036 3.998 3.960 0.003 0.000 0.265 9 G C -1.878 172.686 174.900 -0.560 0.000 1.329 9 G CA -0.959 43.618 45.100 -0.872 0.000 1.017 9 G HN -0.006 nan 8.290 nan 0.000 0.472 10 Y N -0.358 120.102 120.300 0.266 0.000 2.524 10 Y HA 0.842 5.393 4.550 0.002 0.000 0.344 10 Y C 0.641 176.819 175.900 0.464 0.000 1.012 10 Y CA -0.736 57.657 58.100 0.488 0.000 1.068 10 Y CB 2.333 41.235 38.460 0.737 0.000 1.249 10 Y HN 0.717 nan 8.280 nan 0.000 0.468 11 M N 3.116 123.100 119.600 0.640 0.000 2.518 11 M HA 0.606 5.088 4.480 0.003 0.000 0.300 11 M C -2.186 174.403 176.300 0.483 0.000 1.175 11 M CA -0.448 55.050 55.300 0.331 0.000 0.890 11 M CB 2.574 35.276 32.600 0.170 0.000 1.710 11 M HN 0.871 nan 8.290 nan 0.000 0.453 12 W N 2.125 123.513 121.300 0.147 0.000 3.146 12 W HA 0.732 5.393 4.660 0.002 0.000 0.319 12 W C -2.199 174.306 176.519 -0.023 0.000 1.258 12 W CA -0.723 56.532 57.345 -0.151 0.000 1.189 12 W CB 0.214 29.149 29.460 -0.876 0.000 1.412 12 W HN 0.953 nan 8.180 nan 0.000 0.567 13 H N -2.374 116.826 119.070 0.217 0.000 3.042 13 H HA 0.697 5.254 4.556 0.003 0.000 0.346 13 H C -3.157 172.262 175.328 0.152 0.000 1.294 13 H CA -2.558 53.576 56.048 0.143 0.000 1.141 13 H CB 1.400 31.203 29.762 0.069 0.000 1.872 13 H HN 0.170 nan 8.280 nan 0.000 0.541 14 P HA 0.018 nan 4.420 nan 0.000 0.262 14 P C 0.627 178.091 177.300 0.273 0.000 1.182 14 P CA 0.069 63.299 63.100 0.218 0.000 0.761 14 P CB 0.706 32.508 31.700 0.171 0.000 0.795 15 R N 4.080 124.673 120.500 0.154 0.000 2.152 15 R HA -0.159 4.183 4.340 0.003 0.000 0.232 15 R C 1.691 178.096 176.300 0.175 0.000 1.117 15 R CA 1.693 57.888 56.100 0.159 0.000 0.981 15 R CB -0.550 29.814 30.300 0.106 0.000 0.870 15 R HN 0.524 nan 8.270 nan 0.000 0.451 16 A N 0.691 123.596 122.820 0.142 0.000 2.119 16 A HA -0.015 4.307 4.320 0.003 0.000 0.217 16 A C 0.785 178.431 177.584 0.103 0.000 1.153 16 A CA 0.213 52.315 52.037 0.108 0.000 0.692 16 A CB -0.111 18.940 19.000 0.086 0.000 0.799 16 A HN 0.281 nan 8.150 nan 0.000 0.458 17 L N 0.572 121.878 121.223 0.139 0.000 2.260 17 L HA 0.640 4.981 4.340 0.003 0.000 0.289 17 L C 0.242 177.124 176.870 0.019 0.000 1.057 17 L CA -0.600 54.283 54.840 0.073 0.000 0.811 17 L CB 0.580 42.680 42.059 0.069 0.000 1.184 17 L HN 0.175 nan 8.230 nan 0.000 0.429 18 A N 6.719 129.529 122.820 -0.017 0.000 2.409 18 A HA 0.636 4.958 4.320 0.003 0.000 0.262 18 A C -0.714 176.780 177.584 -0.151 0.000 1.113 18 A CA -0.252 51.761 52.037 -0.040 0.000 0.790 18 A CB 0.027 19.023 19.000 -0.007 0.000 1.046 18 A HN 0.781 nan 8.150 nan 0.000 0.496 19 L N 1.999 123.097 121.223 -0.209 0.000 2.464 19 L HA 0.289 4.630 4.340 0.003 0.000 0.266 19 L C -1.174 175.577 176.870 -0.198 0.000 0.965 19 L CA -0.694 53.978 54.840 -0.281 0.000 0.833 19 L CB 2.438 44.172 42.059 -0.541 0.000 1.296 19 L HN 0.786 nan 8.230 nan 0.000 0.405 20 D N 3.093 123.392 120.400 -0.168 0.000 2.564 20 D HA 0.262 4.903 4.640 0.003 0.000 0.226 20 D C 1.169 177.338 176.300 -0.218 0.000 1.149 20 D CA -0.187 53.739 54.000 -0.123 0.000 0.994 20 D CB 0.595 41.357 40.800 -0.064 0.000 1.029 20 D HN 0.408 nan 8.370 nan 0.000 0.517 21 L N 1.950 122.931 121.223 -0.404 0.000 2.081 21 L HA -0.194 4.147 4.340 0.003 0.000 0.212 21 L C 2.335 178.921 176.870 -0.475 0.000 1.080 21 L CA 1.073 55.479 54.840 -0.723 0.000 0.754 21 L CB -0.298 40.779 42.059 -1.636 0.000 0.893 21 L HN 0.355 nan 8.230 nan 0.000 0.433 22 K N 0.247 120.588 120.400 -0.098 0.000 2.209 22 K HA -0.142 4.180 4.320 0.003 0.000 0.204 22 K C 1.902 178.517 176.600 0.025 0.000 1.048 22 K CA 1.218 57.603 56.287 0.162 0.000 0.940 22 K CB 0.020 32.688 32.500 0.279 0.000 0.729 22 K HN 0.314 nan 8.250 nan 0.000 0.451 23 A N -0.097 122.696 122.820 -0.044 0.000 2.147 23 A HA 0.158 4.480 4.320 0.003 0.000 0.211 23 A C 1.661 179.190 177.584 -0.092 0.000 1.160 23 A CA 0.194 52.201 52.037 -0.051 0.000 0.781 23 A CB 0.076 19.050 19.000 -0.044 0.000 0.842 23 A HN 0.234 nan 8.150 nan 0.000 0.475 24 L N -0.781 120.349 121.223 -0.154 0.000 2.357 24 L HA 0.278 4.620 4.340 0.003 0.000 0.211 24 L C 0.252 177.009 176.870 -0.188 0.000 1.075 24 L CA 0.114 54.847 54.840 -0.177 0.000 0.830 24 L CB -0.057 41.866 42.059 -0.228 0.000 0.996 24 L HN 0.196 nan 8.230 nan 0.000 0.467 25 L N 1.452 122.543 121.223 -0.220 0.000 2.357 25 L HA 0.325 4.667 4.340 0.003 0.000 0.273 25 L C -1.944 174.874 176.870 -0.086 0.000 1.080 25 L CA -1.858 52.866 54.840 -0.193 0.000 0.803 25 L CB 0.675 42.564 42.059 -0.284 0.000 1.174 25 L HN -0.109 nan 8.230 nan 0.000 0.443 26 P HA 0.085 nan 4.420 nan 0.000 0.274 26 P C 0.439 177.743 177.300 0.007 0.000 1.231 26 P CA -0.379 62.700 63.100 -0.035 0.000 0.790 26 P CB 1.171 32.840 31.700 -0.051 0.000 0.951 27 G N 1.435 110.244 108.800 0.016 0.000 2.422 27 G HA2 -0.073 3.889 3.960 0.003 0.000 0.218 27 G HA3 -0.073 3.889 3.960 0.003 0.000 0.218 27 G C 0.387 175.302 174.900 0.024 0.000 1.140 27 G CA 0.429 45.550 45.100 0.035 0.000 0.775 27 G HN 0.616 nan 8.290 nan 0.000 0.545 28 E N -1.888 118.314 120.200 0.004 0.000 2.433 28 E HA 0.622 4.974 4.350 0.003 0.000 0.273 28 E C -1.724 174.865 176.600 -0.019 0.000 0.950 28 E CA -0.839 55.559 56.400 -0.003 0.000 0.796 28 E CB 3.012 32.709 29.700 -0.005 0.000 1.330 28 E HN -0.101 nan 8.360 nan 0.000 0.455 29 V N 1.116 121.017 119.914 -0.022 0.000 2.612 29 V HA 0.447 4.569 4.120 0.003 0.000 0.301 29 V C -0.105 175.972 176.094 -0.028 0.000 1.059 29 V CA 0.004 62.283 62.300 -0.035 0.000 0.886 29 V CB 1.358 33.152 31.823 -0.048 0.000 1.007 29 V HN 0.973 nan 8.190 nan 0.000 0.426 30 A N 3.746 126.549 122.820 -0.028 0.000 2.826 30 A HA 0.031 4.352 4.320 0.003 0.000 0.274 30 A C 1.856 179.431 177.584 -0.016 0.000 1.443 30 A CA 1.704 53.728 52.037 -0.022 0.000 0.833 30 A CB -1.563 17.424 19.000 -0.022 0.000 1.023 30 A HN 2.775 nan 8.150 nan 0.000 0.600 31 G N -3.227 105.564 108.800 -0.015 0.000 2.205 31 G HA2 0.187 4.149 3.960 0.003 0.000 0.261 31 G HA3 0.187 4.149 3.960 0.003 0.000 0.261 31 G C 0.776 175.671 174.900 -0.008 0.000 0.980 31 G CA 1.276 46.370 45.100 -0.010 0.000 0.632 31 G HN 2.551 nan 8.290 nan 0.000 0.533 32 A N -0.248 122.566 122.820 -0.009 0.000 2.306 32 A HA 0.832 5.154 4.320 0.003 0.000 0.314 32 A C 0.484 178.067 177.584 -0.003 0.000 1.164 32 A CA -0.005 52.029 52.037 -0.006 0.000 0.822 32 A CB 0.794 19.790 19.000 -0.007 0.000 1.130 32 A HN 0.886 nan 8.150 nan 0.000 0.496 33 R N 1.097 121.598 120.500 0.002 0.000 2.449 33 R HA 0.279 4.620 4.340 0.003 0.000 0.296 33 R C -0.815 175.493 176.300 0.014 0.000 1.047 33 R CA -0.156 55.949 56.100 0.007 0.000 1.018 33 R CB -0.165 30.138 30.300 0.005 0.000 0.962 33 R HN 0.595 nan 8.270 nan 0.000 0.428 34 L N 6.047 127.287 121.223 0.029 0.000 2.275 34 L HA 0.474 4.815 4.340 0.003 0.000 0.288 34 L C -1.340 175.588 176.870 0.097 0.000 1.046 34 L CA -0.144 54.726 54.840 0.050 0.000 0.805 34 L CB 0.920 43.005 42.059 0.044 0.000 1.193 34 L HN 0.643 nan 8.230 nan 0.000 0.426 35 L N 5.638 126.916 121.223 0.091 0.000 2.346 35 L HA 0.608 4.950 4.340 0.003 0.000 0.274 35 L C -1.132 175.849 176.870 0.184 0.000 1.007 35 L CA -0.666 54.213 54.840 0.065 0.000 0.818 35 L CB 1.804 43.864 42.059 0.002 0.000 1.284 35 L HN 0.699 nan 8.230 nan 0.000 0.424 36 W N 1.474 122.801 121.300 0.046 0.000 2.781 36 W HA 0.578 5.239 4.660 0.002 0.000 0.333 36 W C -1.557 175.069 176.519 0.179 0.000 1.047 36 W CA -0.746 56.656 57.345 0.095 0.000 1.236 36 W CB 1.406 30.872 29.460 0.010 0.000 1.394 36 W HN 0.429 nan 8.180 nan 0.000 0.466 37 D N 2.371 123.005 120.400 0.391 0.000 2.757 37 D HA 0.115 4.757 4.640 0.003 0.000 0.249 37 D C -0.871 175.676 176.300 0.412 0.000 1.168 37 D CA -0.563 53.608 54.000 0.284 0.000 0.870 37 D CB 3.045 43.926 40.800 0.134 0.000 1.411 37 D HN 0.454 nan 8.370 nan 0.000 0.525 38 E N 1.416 121.829 120.200 0.355 0.000 2.360 38 E HA 0.304 4.656 4.350 0.003 0.000 0.269 38 E C -0.436 176.206 176.600 0.069 0.000 1.022 38 E CA -0.369 56.070 56.400 0.064 0.000 0.887 38 E CB 0.921 30.604 29.700 -0.030 0.000 0.990 38 E HN 0.306 nan 8.360 nan 0.000 0.426 39 V N 0.903 120.848 119.914 0.052 0.000 3.182 39 V HA 0.642 4.763 4.120 0.003 0.000 0.308 39 V C -2.698 173.401 176.094 0.009 0.000 1.240 39 V CA -2.249 60.093 62.300 0.070 0.000 1.063 39 V CB 1.151 33.073 31.823 0.164 0.000 1.076 39 V HN 0.597 nan 8.190 nan 0.000 0.446 40 P HA 0.423 nan 4.420 nan 0.000 0.274 40 P C -2.837 174.278 177.300 -0.307 0.000 1.246 40 P CA -1.382 61.639 63.100 -0.131 0.000 0.795 40 P CB -0.415 31.207 31.700 -0.130 0.000 1.006 41 P HA 0.029 nan 4.420 nan 0.000 0.263 41 P C -1.608 175.176 177.300 -0.860 0.000 1.195 41 P CA -0.669 61.770 63.100 -1.103 0.000 0.762 41 P CB -0.373 30.808 31.700 -0.866 0.000 0.799 42 P HA -0.038 nan 4.420 nan 0.000 0.237 42 P C 0.023 177.011 177.300 -0.520 0.000 1.178 42 P CA 1.122 63.818 63.100 -0.673 0.000 0.766 42 P CB 0.589 31.743 31.700 -0.910 0.000 0.876 43 T N -0.369 113.810 114.554 -0.624 0.000 3.047 43 T HA 0.305 4.657 4.350 0.003 0.000 0.340 43 T C -2.420 171.955 174.700 -0.542 0.000 1.421 43 T CA -1.406 60.422 62.100 -0.452 0.000 1.090 43 T CB 1.826 70.483 68.868 -0.351 0.000 1.292 43 T HN -0.283 nan 8.240 nan 0.000 0.480 44 P HA 0.105 nan 4.420 nan 0.000 0.218 44 P C -0.107 176.623 177.300 -0.950 0.000 1.149 44 P CA 0.864 63.602 63.100 -0.604 0.000 0.817 44 P CB 0.127 31.598 31.700 -0.382 0.000 0.785 45 F N -2.288 117.484 119.950 -0.297 0.000 2.588 45 F HA 0.389 4.918 4.527 0.002 0.000 0.310 45 F C 0.603 176.237 175.800 -0.277 0.000 1.082 45 F CA -1.226 56.615 58.000 -0.265 0.000 0.929 45 F CB 0.858 39.791 39.000 -0.113 0.000 1.254 45 F HN -0.318 nan 8.300 nan 0.000 0.455 46 F N 1.073 121.069 119.950 0.076 0.000 2.399 46 F HA 0.158 4.686 4.527 0.003 0.000 0.313 46 F C 1.940 177.767 175.800 0.044 0.000 1.202 46 F CA -0.113 57.889 58.000 0.003 0.000 1.192 46 F CB 0.425 39.417 39.000 -0.014 0.000 1.256 46 F HN 0.651 nan 8.300 nan 0.000 0.558 47 E N 0.543 120.904 120.200 0.268 0.000 2.160 47 E HA -0.253 4.098 4.350 0.003 0.000 0.195 47 E C 1.186 177.853 176.600 0.112 0.000 0.991 47 E CA 1.566 58.053 56.400 0.146 0.000 0.810 47 E CB -0.173 29.595 29.700 0.114 0.000 0.742 47 E HN 0.700 nan 8.360 nan 0.000 0.466 48 D N -1.259 119.220 120.400 0.130 0.000 2.324 48 D HA 0.003 4.645 4.640 0.003 0.000 0.235 48 D C 1.219 177.571 176.300 0.086 0.000 1.095 48 D CA 0.833 54.882 54.000 0.082 0.000 0.871 48 D CB 0.147 40.981 40.800 0.057 0.000 0.906 48 D HN 0.357 nan 8.370 nan 0.000 0.522 49 G N 0.594 109.461 108.800 0.112 0.000 2.205 49 G HA2 -0.316 3.646 3.960 0.003 0.000 0.261 49 G HA3 -0.316 3.646 3.960 0.003 0.000 0.261 49 G C 0.574 175.577 174.900 0.171 0.000 0.980 49 G CA 0.708 45.839 45.100 0.051 0.000 0.632 49 G HN 0.776 nan 8.290 nan 0.000 0.533 50 T N 0.712 115.422 114.554 0.261 0.000 2.918 50 T HA 0.553 4.904 4.350 0.003 0.000 0.302 50 T C -1.809 173.127 174.700 0.393 0.000 1.045 50 T CA -0.800 61.481 62.100 0.302 0.000 1.114 50 T CB 2.087 71.106 68.868 0.252 0.000 0.965 50 T HN 0.286 nan 8.240 nan 0.000 0.540 51 P HA 0.140 nan 4.420 nan 0.000 0.271 51 P C 0.901 177.951 177.300 -0.416 0.000 1.216 51 P CA -0.336 62.627 63.100 -0.228 0.000 0.776 51 P CB 0.922 32.420 31.700 -0.335 0.000 0.881 52 T N -1.335 112.828 114.554 -0.652 0.000 3.065 52 T HA -0.062 4.289 4.350 0.003 0.000 0.252 52 T C 1.404 175.947 174.700 -0.262 0.000 1.099 52 T CA 0.689 62.442 62.100 -0.578 0.000 1.063 52 T CB -1.237 67.107 68.868 -0.874 0.000 0.948 52 T HN 0.532 nan 8.240 nan 0.000 0.506 53 H N 1.624 120.570 119.070 -0.207 0.000 2.543 53 H HA 0.048 4.605 4.556 0.003 0.000 0.286 53 H C 1.879 177.197 175.328 -0.015 0.000 1.037 53 H CA 1.329 57.307 56.048 -0.118 0.000 1.250 53 H CB -1.162 28.509 29.762 -0.151 0.000 1.373 53 H HN 0.520 nan 8.280 nan 0.000 0.580 54 T N -3.070 111.376 114.554 -0.181 0.000 3.129 54 T HA 0.064 4.416 4.350 0.003 0.000 0.251 54 T C 0.598 175.335 174.700 0.061 0.000 1.117 54 T CA -0.290 61.806 62.100 -0.006 0.000 1.034 54 T CB 0.125 68.960 68.868 -0.054 0.000 0.968 54 T HN 0.252 nan 8.240 nan 0.000 0.526 55 Q N 0.951 120.797 119.800 0.075 0.000 2.351 55 Q HA 0.530 4.872 4.340 0.003 0.000 0.273 55 Q C -0.670 175.331 176.000 0.002 0.000 1.077 55 Q CA -0.657 55.162 55.803 0.027 0.000 0.843 55 Q CB 2.181 30.884 28.738 -0.059 0.000 1.367 55 Q HN 0.352 nan 8.270 nan 0.000 0.449 56 R N 0.873 121.261 120.500 -0.188 0.000 2.294 56 R HA 0.510 4.852 4.340 0.003 0.000 0.319 56 R C -0.703 175.407 176.300 -0.316 0.000 0.984 56 R CA -0.258 55.712 56.100 -0.217 0.000 0.861 56 R CB 0.737 30.850 30.300 -0.311 0.000 1.104 56 R HN 0.332 nan 8.270 nan 0.000 0.451 57 F N 2.180 121.979 119.950 -0.253 0.000 2.458 57 F HA 0.448 4.976 4.527 0.003 0.000 0.330 57 F C -0.335 175.318 175.800 -0.244 0.000 1.082 57 F CA -0.559 57.421 58.000 -0.033 0.000 0.995 57 F CB 1.126 40.134 39.000 0.013 0.000 1.170 57 F HN 0.321 nan 8.300 nan 0.000 0.478 58 Y N 0.218 120.849 120.300 0.552 0.000 2.457 58 Y HA 0.378 4.930 4.550 0.003 0.000 0.343 58 Y C -0.524 175.693 175.900 0.527 0.000 0.994 58 Y CA -1.224 57.165 58.100 0.481 0.000 1.031 58 Y CB 1.599 40.303 38.460 0.406 0.000 1.246 58 Y HN 0.431 nan 8.280 nan 0.000 0.449 59 Q N 3.018 123.154 119.800 0.561 0.000 2.267 59 Q HA 0.492 4.834 4.340 0.003 0.000 0.255 59 Q C -1.109 175.053 176.000 0.270 0.000 0.923 59 Q CA -0.488 55.541 55.803 0.376 0.000 0.925 59 Q CB 1.435 30.393 28.738 0.367 0.000 1.195 59 Q HN 0.578 nan 8.270 nan 0.000 0.417 60 L N 2.662 123.920 121.223 0.059 0.000 2.295 60 L HA 0.505 4.847 4.340 0.003 0.000 0.285 60 L C 0.105 176.932 176.870 -0.072 0.000 1.035 60 L CA -0.407 54.440 54.840 0.011 0.000 0.806 60 L CB 1.475 43.488 42.059 -0.077 0.000 1.214 60 L HN 0.698 nan 8.230 nan 0.000 0.426 61 T N 1.029 115.596 114.554 0.021 0.000 2.903 61 T HA 0.675 5.027 4.350 0.003 0.000 0.299 61 T C -0.805 173.904 174.700 0.015 0.000 1.093 61 T CA -0.818 61.296 62.100 0.024 0.000 1.002 61 T CB 1.540 70.462 68.868 0.090 0.000 1.127 61 T HN 0.317 nan 8.240 nan 0.000 0.488 62 L N 2.543 123.770 121.223 0.007 0.000 2.325 62 L HA 0.522 4.864 4.340 0.003 0.000 0.281 62 L C -0.788 176.091 176.870 0.014 0.000 1.004 62 L CA -1.212 53.630 54.840 0.004 0.000 0.823 62 L CB 1.706 43.759 42.059 -0.011 0.000 1.236 62 L HN 0.563 nan 8.230 nan 0.000 0.415 63 L N 5.563 126.794 121.223 0.012 0.000 2.295 63 L HA 0.355 4.697 4.340 0.003 0.000 0.288 63 L C -0.446 176.429 176.870 0.008 0.000 1.079 63 L CA 0.078 54.925 54.840 0.012 0.000 0.830 63 L CB 1.077 43.141 42.059 0.007 0.000 1.200 63 L HN 0.254 nan 8.230 nan 0.000 0.438 64 V N 6.915 126.835 119.914 0.009 0.000 2.370 64 V HA 0.341 4.462 4.120 0.003 0.000 0.283 64 V C 0.151 176.249 176.094 0.006 0.000 1.023 64 V CA -0.580 61.724 62.300 0.007 0.000 0.857 64 V CB 1.402 33.230 31.823 0.008 0.000 0.985 64 V HN 0.524 nan 8.190 nan 0.000 0.443 65 L N 5.330 126.556 121.223 0.004 0.000 2.255 65 L HA 0.671 5.012 4.340 0.003 0.000 0.289 65 L C 0.234 177.106 176.870 0.003 0.000 1.046 65 L CA 0.384 55.226 54.840 0.003 0.000 0.816 65 L CB 1.265 43.325 42.059 0.002 0.000 1.197 65 L HN 0.777 nan 8.230 nan 0.000 0.427 66 T N 0.418 114.975 114.554 0.004 0.000 2.711 66 T HA 0.237 4.589 4.350 0.003 0.000 0.302 66 T C 0.055 174.757 174.700 0.004 0.000 1.373 66 T CA -0.268 61.834 62.100 0.004 0.000 1.000 66 T CB 2.145 71.016 68.868 0.005 0.000 1.483 66 T HN 0.716 nan 8.240 nan 0.000 0.499 67 E N -0.476 119.727 120.200 0.004 0.000 2.441 67 E HA 0.205 4.557 4.350 0.003 0.000 0.207 67 E C -0.113 176.490 176.600 0.005 0.000 0.803 67 E CA -0.259 56.143 56.400 0.004 0.000 1.240 67 E CB 0.398 30.100 29.700 0.003 0.000 1.233 67 E HN 0.559 nan 8.360 nan 0.000 0.590 68 E N 2.670 122.873 120.200 0.005 0.000 2.461 68 E HA 0.007 4.359 4.350 0.003 0.000 0.263 68 E C -2.120 174.484 176.600 0.006 0.000 1.143 68 E CA -0.840 55.563 56.400 0.005 0.000 0.994 68 E CB -0.130 29.573 29.700 0.005 0.000 0.973 68 E HN 0.277 nan 8.360 nan 0.000 0.457 69 P HA 0.073 nan 4.420 nan 0.000 0.271 69 P C -2.242 175.063 177.300 0.009 0.000 1.218 69 P CA -1.208 61.897 63.100 0.008 0.000 0.780 69 P CB 0.197 31.901 31.700 0.008 0.000 0.901 70 P HA -0.166 nan 4.420 nan 0.000 0.216 70 P C 1.050 178.358 177.300 0.014 0.000 1.150 70 P CA 1.552 64.660 63.100 0.014 0.000 0.843 70 P CB -0.171 31.539 31.700 0.016 0.000 0.787 71 E N -0.668 119.540 120.200 0.013 0.000 2.357 71 E HA 0.100 4.452 4.350 0.003 0.000 0.194 71 E C 0.796 177.403 176.600 0.011 0.000 1.177 71 E CA 0.480 56.888 56.400 0.013 0.000 0.998 71 E CB -0.586 29.122 29.700 0.012 0.000 1.106 71 E HN 0.209 nan 8.360 nan 0.000 0.470 72 A N 0.296 123.122 122.820 0.010 0.000 2.653 72 A HA 0.262 4.584 4.320 0.003 0.000 0.248 72 A C 1.512 179.100 177.584 0.007 0.000 1.211 72 A CA -0.382 51.660 52.037 0.008 0.000 0.991 72 A CB 0.124 19.128 19.000 0.007 0.000 1.252 72 A HN 0.207 nan 8.150 nan 0.000 0.593 73 L N -0.309 120.920 121.223 0.009 0.000 2.592 73 L HA 0.098 4.439 4.340 0.003 0.000 0.227 73 L C 2.076 178.951 176.870 0.008 0.000 1.127 73 L CA 0.308 55.153 54.840 0.008 0.000 0.884 73 L CB -0.018 42.047 42.059 0.010 0.000 1.065 73 L HN 0.215 nan 8.230 nan 0.000 0.457 74 K N 1.757 122.162 120.400 0.009 0.000 2.074 74 K HA -0.153 4.169 4.320 0.003 0.000 0.209 74 K C -0.651 175.952 176.600 0.006 0.000 1.048 74 K CA 1.860 58.153 56.287 0.010 0.000 0.926 74 K CB -1.151 31.356 32.500 0.011 0.000 0.713 74 K HN 0.093 nan 8.250 nan 0.000 0.444 75 P HA -0.158 nan 4.420 nan 0.000 0.215 75 P C 1.300 178.600 177.300 -0.000 0.000 1.157 75 P CA 1.039 64.140 63.100 0.002 0.000 0.868 75 P CB -0.050 31.651 31.700 0.002 0.000 0.788 76 L N -0.227 120.996 121.223 -0.001 0.000 2.046 76 L HA -0.109 4.232 4.340 0.003 0.000 0.208 76 L C 2.198 179.064 176.870 -0.006 0.000 1.077 76 L CA 2.146 56.984 54.840 -0.004 0.000 0.747 76 L CB -1.615 40.443 42.059 -0.002 0.000 0.896 76 L HN -0.116 nan 8.230 nan 0.000 0.432 77 A N -0.918 121.901 122.820 -0.002 0.000 1.940 77 A HA -0.256 4.065 4.320 0.003 0.000 0.219 77 A C 2.221 179.801 177.584 -0.006 0.000 1.176 77 A CA 1.786 53.822 52.037 -0.003 0.000 0.631 77 A CB -0.679 18.324 19.000 0.005 0.000 0.814 77 A HN 0.568 nan 8.150 nan 0.000 0.446 78 E N 0.566 120.764 120.200 -0.002 0.000 2.017 78 E HA -0.221 4.131 4.350 0.003 0.000 0.193 78 E C 2.055 178.650 176.600 -0.009 0.000 0.997 78 E CA 1.866 58.265 56.400 -0.002 0.000 0.804 78 E CB -0.359 29.342 29.700 0.001 0.000 0.757 78 E HN 0.813 nan 8.360 nan 0.000 0.448 79 E N -0.112 120.082 120.200 -0.011 0.000 2.150 79 E HA -0.148 4.204 4.350 0.003 0.000 0.193 79 E C 2.023 178.608 176.600 -0.025 0.000 0.985 79 E CA 1.058 57.448 56.400 -0.016 0.000 0.814 79 E CB -0.274 29.417 29.700 -0.015 0.000 0.752 79 E HN 0.251 nan 8.360 nan 0.000 0.466 80 A N 1.927 124.732 122.820 -0.025 0.000 1.873 80 A HA 0.027 4.348 4.320 0.003 0.000 0.215 80 A C 2.546 180.100 177.584 -0.048 0.000 1.186 80 A CA 1.739 53.755 52.037 -0.036 0.000 0.616 80 A CB -0.831 18.151 19.000 -0.030 0.000 0.823 80 A HN 0.408 nan 8.150 nan 0.000 0.442 81 A N -0.526 122.270 122.820 -0.039 0.000 1.933 81 A HA -0.164 4.158 4.320 0.003 0.000 0.218 81 A C 1.988 179.546 177.584 -0.044 0.000 1.175 81 A CA 1.896 53.907 52.037 -0.043 0.000 0.628 81 A CB -0.467 18.520 19.000 -0.021 0.000 0.814 81 A HN 0.659 nan 8.150 nan 0.000 0.444 82 E N -0.335 119.845 120.200 -0.033 0.000 2.046 82 E HA -0.032 4.320 4.350 0.003 0.000 0.190 82 E C 2.161 178.730 176.600 -0.053 0.000 0.982 82 E CA 0.967 57.348 56.400 -0.031 0.000 0.800 82 E CB -0.247 29.441 29.700 -0.019 0.000 0.756 82 E HN 0.530 nan 8.360 nan 0.000 0.449 83 A N 0.776 123.561 122.820 -0.058 0.000 1.902 83 A HA -0.156 4.166 4.320 0.003 0.000 0.217 83 A C 2.119 179.636 177.584 -0.112 0.000 1.181 83 A CA 1.205 53.198 52.037 -0.073 0.000 0.623 83 A CB -0.658 18.306 19.000 -0.061 0.000 0.818 83 A HN 0.373 nan 8.150 nan 0.000 0.443 84 L N 0.239 121.388 121.223 -0.124 0.000 2.083 84 L HA -0.036 4.306 4.340 0.003 0.000 0.209 84 L C 2.354 179.061 176.870 -0.272 0.000 1.083 84 L CA 2.226 56.955 54.840 -0.185 0.000 0.752 84 L CB -1.075 40.884 42.059 -0.167 0.000 0.899 84 L HN 0.304 nan 8.230 nan 0.000 0.433 85 G N -1.146 107.529 108.800 -0.207 0.000 2.418 85 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 85 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 85 G C 1.387 176.149 174.900 -0.231 0.000 1.158 85 G CA 0.618 45.586 45.100 -0.220 0.000 0.771 85 G HN 0.438 nan 8.290 nan 0.000 0.545 86 E N 0.532 120.640 120.200 -0.153 0.000 2.077 86 E HA -0.093 4.259 4.350 0.003 0.000 0.193 86 E C 2.847 179.336 176.600 -0.185 0.000 0.989 86 E CA 0.777 57.101 56.400 -0.127 0.000 0.800 86 E CB -0.712 28.936 29.700 -0.088 0.000 0.746 86 E HN 0.320 nan 8.360 nan 0.000 0.452 87 V N 1.840 121.618 119.914 -0.226 0.000 2.295 87 V HA -0.250 3.872 4.120 0.003 0.000 0.246 87 V C 2.578 178.457 176.094 -0.358 0.000 1.049 87 V CA 1.496 63.647 62.300 -0.249 0.000 1.024 87 V CB -0.582 31.100 31.823 -0.235 0.000 0.648 87 V HN 0.192 nan 8.190 nan 0.000 0.447 88 L N -0.241 120.632 121.223 -0.583 0.000 2.079 88 L HA -0.211 4.131 4.340 0.003 0.000 0.210 88 L C 2.459 178.886 176.870 -0.739 0.000 1.081 88 L CA 1.701 55.976 54.840 -0.942 0.000 0.752 88 L CB -0.741 40.168 42.059 -1.918 0.000 0.896 88 L HN 0.413 nan 8.230 nan 0.000 0.433 89 E N -0.049 119.878 120.200 -0.455 0.000 2.409 89 E HA -0.122 4.230 4.350 0.003 0.000 0.198 89 E C 2.043 178.619 176.600 -0.041 0.000 1.024 89 E CA 0.697 57.088 56.400 -0.015 0.000 0.861 89 E CB -0.151 29.581 29.700 0.054 0.000 0.788 89 E HN 0.566 nan 8.360 nan 0.000 0.521 90 G N 0.543 109.264 108.800 -0.131 0.000 2.744 90 G HA2 0.077 4.039 3.960 0.003 0.000 0.211 90 G HA3 0.077 4.039 3.960 0.003 0.000 0.211 90 G C 0.704 175.543 174.900 -0.102 0.000 1.146 90 G CA -0.235 44.805 45.100 -0.101 0.000 0.787 90 G HN -0.013 nan 8.290 nan 0.000 0.534 91 L N 0.589 121.735 121.223 -0.129 0.000 2.475 91 L HA 0.293 4.635 4.340 0.003 0.000 0.253 91 L C -1.846 174.986 176.870 -0.063 0.000 1.198 91 L CA -1.880 52.887 54.840 -0.121 0.000 0.814 91 L CB 0.277 42.237 42.059 -0.166 0.000 1.134 91 L HN -0.112 nan 8.230 nan 0.000 0.478 92 P HA -0.021 nan 4.420 nan 0.000 0.265 92 P C -1.941 175.348 177.300 -0.018 0.000 1.187 92 P CA -0.753 62.317 63.100 -0.051 0.000 0.766 92 P CB -0.003 31.653 31.700 -0.074 0.000 0.820 93 P HA -0.176 nan 4.420 nan 0.000 0.223 93 P C 0.794 178.079 177.300 -0.024 0.000 1.144 93 P CA 1.430 64.524 63.100 -0.010 0.000 0.783 93 P CB 0.194 31.883 31.700 -0.018 0.000 0.771 94 E N -0.262 119.928 120.200 -0.017 0.000 2.427 94 E HA 0.026 4.378 4.350 0.003 0.000 0.196 94 E C 0.461 177.060 176.600 -0.002 0.000 1.028 94 E CA 0.229 56.627 56.400 -0.004 0.000 0.864 94 E CB 0.135 29.846 29.700 0.018 0.000 0.813 94 E HN 0.173 nan 8.360 nan 0.000 0.514 95 V N 1.088 120.993 119.914 -0.015 0.000 2.530 95 V HA 0.306 4.428 4.120 0.003 0.000 0.282 95 V C 0.673 176.664 176.094 -0.171 0.000 1.048 95 V CA -0.123 62.152 62.300 -0.040 0.000 0.997 95 V CB 1.333 33.158 31.823 0.003 0.000 0.987 95 V HN 0.088 nan 8.190 nan 0.000 0.477 96 G N 3.608 112.035 108.800 -0.621 0.000 2.600 96 G HA2 0.815 4.777 3.960 0.003 0.000 0.303 96 G HA3 0.815 4.777 3.960 0.003 0.000 0.303 96 G C -1.503 172.533 174.900 -1.441 0.000 1.253 96 G CA -0.680 43.745 45.100 -1.125 0.000 0.974 96 G HN 1.041 nan 8.290 nan 0.000 0.483 97 W N -1.041 119.445 121.300 -1.357 0.000 3.057 97 W HA 0.668 5.329 4.660 0.002 0.000 0.328 97 W C -2.632 173.801 176.519 -0.144 0.000 1.232 97 W CA -1.321 55.534 57.345 -0.816 0.000 1.187 97 W CB 1.279 30.514 29.460 -0.375 0.000 1.417 97 W HN 0.609 nan 8.180 nan 0.000 0.569 98 L N 2.840 124.349 121.223 0.477 0.000 2.491 98 L HA 0.637 4.979 4.340 0.003 0.000 0.267 98 L C -1.411 175.695 176.870 0.394 0.000 0.971 98 L CA -0.684 54.436 54.840 0.466 0.000 0.857 98 L CB 1.209 43.633 42.059 0.608 0.000 1.226 98 L HN 0.643 nan 8.230 nan 0.000 0.408 99 L N 4.093 125.500 121.223 0.307 0.000 2.335 99 L HA 0.443 4.785 4.340 0.003 0.000 0.268 99 L C 1.291 178.233 176.870 0.119 0.000 1.016 99 L CA -1.014 53.914 54.840 0.147 0.000 0.805 99 L CB 1.312 43.440 42.059 0.115 0.000 1.311 99 L HN 0.616 nan 8.230 nan 0.000 0.456 100 L N 0.214 121.465 121.223 0.047 0.000 2.129 100 L HA -0.224 4.118 4.340 0.003 0.000 0.212 100 L C 2.409 179.331 176.870 0.087 0.000 1.087 100 L CA 1.685 56.570 54.840 0.075 0.000 0.757 100 L CB -0.579 41.507 42.059 0.044 0.000 0.896 100 L HN 0.781 nan 8.230 nan 0.000 0.434 101 E N -0.388 119.859 120.200 0.078 0.000 2.338 101 E HA -0.201 4.151 4.350 0.003 0.000 0.197 101 E C 0.889 177.543 176.600 0.091 0.000 1.007 101 E CA 1.159 57.604 56.400 0.076 0.000 0.849 101 E CB -0.183 29.558 29.700 0.068 0.000 0.774 101 E HN 0.508 nan 8.360 nan 0.000 0.506 102 D N 0.837 121.307 120.400 0.117 0.000 2.349 102 D HA 0.102 4.744 4.640 0.003 0.000 0.215 102 D C 0.496 176.869 176.300 0.121 0.000 1.016 102 D CA 0.178 54.250 54.000 0.120 0.000 0.870 102 D CB 0.310 41.200 40.800 0.150 0.000 0.917 102 D HN 0.233 nan 8.370 nan 0.000 0.524 103 L N 1.264 122.561 121.223 0.123 0.000 2.417 103 L HA 0.225 4.567 4.340 0.003 0.000 0.268 103 L C 1.053 177.978 176.870 0.091 0.000 1.158 103 L CA -0.340 54.573 54.840 0.121 0.000 0.819 103 L CB 0.868 43.005 42.059 0.131 0.000 1.112 103 L HN -0.330 nan 8.230 nan 0.000 0.458 104 R N 1.980 122.531 120.500 0.084 0.000 2.615 104 R HA 0.285 4.627 4.340 0.003 0.000 0.270 104 R C -2.148 174.189 176.300 0.060 0.000 1.081 104 R CA -1.536 54.603 56.100 0.065 0.000 1.154 104 R CB -0.107 30.228 30.300 0.058 0.000 1.063 104 R HN 0.379 nan 8.270 nan 0.000 0.519 105 P HA -0.057 nan 4.420 nan 0.000 0.264 105 P C -0.384 176.943 177.300 0.045 0.000 1.183 105 P CA 0.319 63.446 63.100 0.045 0.000 0.763 105 P CB 0.426 32.148 31.700 0.036 0.000 0.807 106 L N 0.000 121.250 121.223 0.045 0.000 2.949 106 L HA 0.000 4.342 4.340 0.003 0.000 0.249 106 L CA 0.000 54.866 54.840 0.043 0.000 0.813 106 L CB 0.000 42.086 42.059 0.044 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502