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 2wri_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.101 56.100 0.002 0.000 0.921 8 R CB 0.000 30.302 30.300 0.003 0.000 0.687 9 N N 0.343 119.046 118.700 0.004 0.000 2.455 9 N HA 0.490 5.230 4.740 -0.000 0.000 0.278 9 N C -1.571 173.942 175.510 0.005 0.000 1.291 9 N CA -0.615 52.438 53.050 0.005 0.000 0.780 9 N CB 2.560 41.052 38.487 0.008 0.000 1.520 9 N HN -0.114 nan 8.380 nan 0.000 0.486 10 L N 0.784 122.011 121.223 0.006 0.000 2.439 10 L HA 0.332 4.672 4.340 -0.000 0.000 0.270 10 L C -0.319 176.557 176.870 0.010 0.000 0.972 10 L CA -0.225 54.618 54.840 0.006 0.000 0.836 10 L CB 1.725 43.786 42.059 0.003 0.000 1.255 10 L HN 0.477 nan 8.230 nan 0.000 0.404 11 S N 4.155 119.861 115.700 0.011 0.000 4.027 11 S HA 0.282 4.752 4.470 -0.000 0.000 0.188 11 S C 0.964 175.573 174.600 0.016 0.000 1.230 11 S CA 0.505 58.714 58.200 0.014 0.000 0.920 11 S CB -0.190 63.017 63.200 0.012 0.000 1.577 11 S HN 0.701 nan 8.310 nan 0.000 0.445 12 A N 0.876 123.708 122.820 0.019 0.000 2.456 12 A HA 0.317 4.637 4.320 -0.000 0.000 0.237 12 A C 1.289 178.895 177.584 0.038 0.000 1.217 12 A CA -0.187 51.862 52.037 0.021 0.000 0.962 12 A CB -0.006 19.000 19.000 0.011 0.000 1.079 12 A HN 0.547 nan 8.150 nan 0.000 0.536 13 L N 0.249 121.500 121.223 0.046 0.000 2.275 13 L HA 0.051 4.391 4.340 -0.000 0.000 0.215 13 L C 2.009 178.932 176.870 0.088 0.000 1.119 13 L CA 1.868 56.760 54.840 0.087 0.000 0.790 13 L CB -0.954 41.153 42.059 0.080 0.000 0.919 13 L HN 0.401 nan 8.230 nan 0.000 0.443 14 K N 0.099 120.529 120.400 0.051 0.000 2.218 14 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 14 K C 2.247 178.874 176.600 0.045 0.000 1.046 14 K CA 1.039 57.347 56.287 0.036 0.000 0.933 14 K CB 0.051 32.565 32.500 0.024 0.000 0.728 14 K HN 0.167 nan 8.250 nan 0.000 0.454 15 R N -0.536 120.000 120.500 0.060 0.000 2.119 15 R HA -0.064 4.276 4.340 -0.000 0.000 0.222 15 R C 2.082 178.452 176.300 0.118 0.000 1.088 15 R CA 1.189 57.329 56.100 0.066 0.000 0.984 15 R CB -0.522 29.808 30.300 0.050 0.000 0.884 15 R HN 0.545 nan 8.270 nan 0.000 0.447 16 H N 0.249 119.320 119.070 0.003 0.000 2.317 16 H HA 0.036 4.592 4.556 -0.000 0.000 0.304 16 H C 1.930 177.259 175.328 0.002 0.000 1.067 16 H CA 0.935 56.984 56.048 0.003 0.000 1.352 16 H CB 0.370 30.134 29.762 0.002 0.000 1.398 16 H HN -0.003 nan 8.280 nan 0.000 0.510 17 R N 0.369 120.859 120.500 -0.017 0.000 2.133 17 R HA -0.241 4.099 4.340 -0.000 0.000 0.245 17 R C 2.648 178.902 176.300 -0.076 0.000 1.137 17 R CA 2.478 58.518 56.100 -0.101 0.000 0.947 17 R CB -0.186 30.092 30.300 -0.036 0.000 0.865 17 R HN 0.576 nan 8.270 nan 0.000 0.437 18 Q N -0.586 119.204 119.800 -0.017 0.000 2.020 18 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 18 Q C 2.233 178.231 176.000 -0.003 0.000 0.982 18 Q CA 1.658 57.457 55.803 -0.006 0.000 0.838 18 Q CB -0.281 28.465 28.738 0.014 0.000 0.899 18 Q HN 0.247 nan 8.270 nan 0.000 0.423 19 S N 0.589 116.308 115.700 0.032 0.000 2.399 19 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 19 S C 1.853 176.462 174.600 0.015 0.000 1.063 19 S CA 1.352 59.590 58.200 0.063 0.000 1.070 19 S CB -0.287 63.032 63.200 0.197 0.000 0.904 19 S HN 0.293 nan 8.310 nan 0.000 0.456 20 L N 0.536 121.720 121.223 -0.064 0.000 2.005 20 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 20 L C 2.726 179.566 176.870 -0.049 0.000 1.072 20 L CA 1.450 56.237 54.840 -0.087 0.000 0.744 20 L CB -0.549 41.400 42.059 -0.183 0.000 0.895 20 L HN 0.275 nan 8.230 nan 0.000 0.433 21 K N 0.249 120.621 120.400 -0.047 0.000 1.977 21 K HA -0.227 4.093 4.320 -0.000 0.000 0.218 21 K C 2.163 178.753 176.600 -0.017 0.000 1.051 21 K CA 1.801 58.070 56.287 -0.029 0.000 0.953 21 K CB -0.343 32.143 32.500 -0.024 0.000 0.727 21 K HN 0.246 nan 8.250 nan 0.000 0.445 22 R N 0.644 121.139 120.500 -0.009 0.000 2.136 22 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 22 R C 2.540 178.838 176.300 -0.003 0.000 1.131 22 R CA 2.075 58.174 56.100 -0.002 0.000 0.937 22 R CB -0.692 29.612 30.300 0.007 0.000 0.863 22 R HN 0.304 nan 8.270 nan 0.000 0.435 23 R N 0.963 121.464 120.500 0.001 0.000 2.133 23 R HA -0.204 4.136 4.340 -0.000 0.000 0.245 23 R C 2.279 178.576 176.300 -0.005 0.000 1.137 23 R CA 1.881 57.982 56.100 0.002 0.000 0.947 23 R CB -0.545 29.759 30.300 0.007 0.000 0.865 23 R HN 0.242 nan 8.270 nan 0.000 0.437 24 L N 1.313 122.530 121.223 -0.010 0.000 2.081 24 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 24 L C 2.400 179.263 176.870 -0.011 0.000 1.080 24 L CA 1.865 56.698 54.840 -0.012 0.000 0.754 24 L CB -0.930 41.118 42.059 -0.017 0.000 0.893 24 L HN 0.373 nan 8.230 nan 0.000 0.433 25 R N 0.348 120.841 120.500 -0.011 0.000 2.089 25 R HA -0.161 4.179 4.340 -0.000 0.000 0.222 25 R C 2.020 178.312 176.300 -0.013 0.000 1.151 25 R CA 1.809 57.902 56.100 -0.012 0.000 0.908 25 R CB -0.429 29.864 30.300 -0.011 0.000 0.813 25 R HN 0.672 nan 8.270 nan 0.000 0.440 26 N N 0.615 119.306 118.700 -0.015 0.000 2.334 26 N HA -0.217 4.523 4.740 -0.000 0.000 0.187 26 N C 1.632 177.133 175.510 -0.016 0.000 1.016 26 N CA 0.582 53.620 53.050 -0.020 0.000 0.879 26 N CB -0.184 38.289 38.487 -0.023 0.000 0.965 26 N HN 0.084 nan 8.380 nan 0.000 0.438 27 K N 1.410 121.804 120.400 -0.011 0.000 2.160 27 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 27 K C 1.942 178.536 176.600 -0.009 0.000 1.047 27 K CA 1.468 57.751 56.287 -0.008 0.000 0.930 27 K CB -0.320 32.177 32.500 -0.006 0.000 0.720 27 K HN 0.368 nan 8.250 nan 0.000 0.450 28 A N 1.884 124.698 122.820 -0.011 0.000 1.843 28 A HA -0.136 4.184 4.320 -0.000 0.000 0.213 28 A C 1.908 179.485 177.584 -0.012 0.000 1.202 28 A CA 1.661 53.692 52.037 -0.011 0.000 0.607 28 A CB -0.450 18.544 19.000 -0.011 0.000 0.847 28 A HN 0.456 nan 8.150 nan 0.000 0.445 29 K N -0.292 120.098 120.400 -0.016 0.000 2.360 29 K HA -0.158 4.162 4.320 -0.000 0.000 0.201 29 K C 1.692 178.281 176.600 -0.018 0.000 1.046 29 K CA 1.573 57.849 56.287 -0.018 0.000 0.945 29 K CB -0.105 32.381 32.500 -0.023 0.000 0.750 29 K HN 0.265 nan 8.250 nan 0.000 0.464 30 K N 2.253 122.643 120.400 -0.017 0.000 1.975 30 K HA -0.092 4.228 4.320 -0.000 0.000 0.210 30 K C 2.174 178.767 176.600 -0.011 0.000 1.041 30 K CA 2.112 58.389 56.287 -0.015 0.000 0.942 30 K CB -0.500 31.992 32.500 -0.013 0.000 0.729 30 K HN 0.248 nan 8.250 nan 0.000 0.439 31 S N 0.049 115.744 115.700 -0.009 0.000 2.469 31 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 31 S C 1.979 176.575 174.600 -0.007 0.000 0.998 31 S CA 0.866 59.062 58.200 -0.007 0.000 0.957 31 S CB -0.492 62.704 63.200 -0.005 0.000 0.764 31 S HN 0.385 nan 8.310 nan 0.000 0.514 32 A N 2.792 125.607 122.820 -0.009 0.000 1.832 32 A HA 0.176 4.495 4.320 -0.000 0.000 0.214 32 A C 2.167 179.746 177.584 -0.008 0.000 1.204 32 A CA 1.236 53.267 52.037 -0.008 0.000 0.606 32 A CB -0.932 18.062 19.000 -0.010 0.000 0.849 32 A HN 0.505 nan 8.150 nan 0.000 0.445 33 I N -0.041 120.524 120.570 -0.010 0.000 2.300 33 I HA -0.358 3.812 4.170 -0.000 0.000 0.252 33 I C 2.388 178.501 176.117 -0.007 0.000 1.119 33 I CA 1.740 63.035 61.300 -0.009 0.000 1.384 33 I CB -0.543 37.450 38.000 -0.011 0.000 1.062 33 I HN 0.382 nan 8.210 nan 0.000 0.426 34 K N 0.793 121.190 120.400 -0.006 0.000 1.965 34 K HA -0.188 4.132 4.320 -0.000 0.000 0.220 34 K C 2.183 178.781 176.600 -0.004 0.000 1.046 34 K CA 2.453 58.738 56.287 -0.005 0.000 0.974 34 K CB -0.876 31.622 32.500 -0.004 0.000 0.738 34 K HN 0.425 nan 8.250 nan 0.000 0.444 35 T N 1.616 116.168 114.554 -0.004 0.000 2.680 35 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 35 T C 1.871 176.569 174.700 -0.003 0.000 1.033 35 T CA 1.315 63.413 62.100 -0.003 0.000 1.152 35 T CB -0.457 68.409 68.868 -0.004 0.000 0.859 35 T HN 0.060 nan 8.240 nan 0.000 0.452 36 L N 1.175 122.395 121.223 -0.004 0.000 2.027 36 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 36 L C 2.723 179.591 176.870 -0.003 0.000 1.074 36 L CA 1.911 56.749 54.840 -0.004 0.000 0.745 36 L CB -1.432 40.624 42.059 -0.005 0.000 0.898 36 L HN 0.357 nan 8.230 nan 0.000 0.433 37 S N 0.103 115.800 115.700 -0.004 0.000 2.392 37 S HA -0.245 4.226 4.470 -0.000 0.000 0.232 37 S C 1.800 176.399 174.600 -0.002 0.000 1.041 37 S CA 1.640 59.839 58.200 -0.003 0.000 1.026 37 S CB -0.083 63.115 63.200 -0.003 0.000 0.845 37 S HN 0.469 nan 8.310 nan 0.000 0.465 38 K N 1.162 121.560 120.400 -0.002 0.000 1.980 38 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 38 K C 2.208 178.807 176.600 -0.002 0.000 1.043 38 K CA 0.996 57.282 56.287 -0.002 0.000 0.938 38 K CB -0.274 32.225 32.500 -0.002 0.000 0.724 38 K HN 0.157 nan 8.250 nan 0.000 0.438 39 K N 0.896 121.295 120.400 -0.002 0.000 2.163 39 K HA -0.286 4.034 4.320 -0.000 0.000 0.210 39 K C 1.947 178.546 176.600 -0.002 0.000 1.048 39 K CA 1.599 57.885 56.287 -0.002 0.000 0.928 39 K CB -0.133 32.365 32.500 -0.002 0.000 0.716 39 K HN 0.241 nan 8.250 nan 0.000 0.459 40 A N 1.694 124.513 122.820 -0.002 0.000 1.823 40 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 40 A C 2.091 179.675 177.584 -0.001 0.000 1.225 40 A CA 1.438 53.474 52.037 -0.001 0.000 0.604 40 A CB -0.879 18.120 19.000 -0.002 0.000 0.878 40 A HN 0.486 nan 8.150 nan 0.000 0.450 41 I N -1.561 119.009 120.570 -0.001 0.000 2.290 41 I HA -0.361 3.809 4.170 -0.000 0.000 0.253 41 I C 2.339 178.455 176.117 -0.001 0.000 1.112 41 I CA 2.521 63.821 61.300 -0.001 0.000 1.377 41 I CB -0.776 37.224 38.000 -0.001 0.000 1.060 41 I HN 0.460 nan 8.210 nan 0.000 0.428 42 Q N 2.378 122.178 119.800 -0.001 0.000 1.948 42 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 42 Q C 2.113 178.112 176.000 -0.001 0.000 0.992 42 Q CA 2.504 58.307 55.803 -0.001 0.000 0.849 42 Q CB -0.808 27.929 28.738 -0.001 0.000 0.918 42 Q HN 0.685 nan 8.270 nan 0.000 0.421 43 L N 0.241 121.463 121.223 -0.001 0.000 1.956 43 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 43 L C 2.544 179.413 176.870 -0.001 0.000 1.073 43 L CA 1.399 56.238 54.840 -0.001 0.000 0.762 43 L CB -1.416 40.642 42.059 -0.001 0.000 0.889 43 L HN 0.434 nan 8.230 nan 0.000 0.433 44 A N -0.353 122.467 122.820 -0.001 0.000 1.969 44 A HA -0.351 3.969 4.320 -0.000 0.000 0.223 44 A C 2.331 179.915 177.584 -0.000 0.000 1.218 44 A CA 2.648 54.685 52.037 -0.000 0.000 0.667 44 A CB -0.787 18.213 19.000 -0.000 0.000 0.826 44 A HN 0.641 nan 8.150 nan 0.000 0.472 45 Q N -0.450 119.350 119.800 -0.000 0.000 2.163 45 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 45 Q C 1.901 177.901 176.000 -0.000 0.000 0.954 45 Q CA 1.755 57.558 55.803 -0.000 0.000 0.851 45 Q CB -0.329 28.409 28.738 -0.000 0.000 0.928 45 Q HN 0.812 nan 8.270 nan 0.000 0.459 46 E N -0.857 119.343 120.200 -0.000 0.000 2.333 46 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 46 E C 0.621 177.221 176.600 -0.000 0.000 1.007 46 E CA 0.981 57.381 56.400 -0.000 0.000 0.845 46 E CB -0.041 29.659 29.700 -0.000 0.000 0.766 46 E HN 0.641 nan 8.360 nan 0.000 0.507 47 G N 0.551 109.351 108.800 -0.000 0.000 2.278 47 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.210 47 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.210 47 G C 0.361 175.261 174.900 -0.000 0.000 1.000 47 G CA 0.047 45.147 45.100 -0.000 0.000 0.635 47 G HN 0.066 nan 8.290 nan 0.000 0.495 48 K N 2.081 122.481 120.400 -0.000 0.000 3.443 48 K HA 0.352 4.672 4.320 -0.000 0.000 0.290 48 K C 2.063 178.663 176.600 -0.000 0.000 0.785 48 K CA 0.919 57.206 56.287 -0.000 0.000 1.004 48 K CB -0.813 31.687 32.500 -0.001 0.000 1.084 48 K HN 0.885 nan 8.250 nan 0.000 0.366 49 A N 2.198 125.018 122.820 -0.000 0.000 1.900 49 A HA -0.401 3.919 4.320 -0.000 0.000 0.250 49 A C 2.249 179.833 177.584 -0.000 0.000 2.132 49 A CA 2.738 54.775 52.037 -0.000 0.000 0.861 49 A CB -0.681 18.319 19.000 -0.000 0.000 0.830 49 A HN 0.714 nan 8.150 nan 0.000 0.499 50 E N -0.039 120.160 120.200 -0.000 0.000 2.028 50 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 50 E C 1.882 178.482 176.600 -0.001 0.000 0.984 50 E CA 1.206 57.606 56.400 -0.000 0.000 0.800 50 E CB -0.640 29.060 29.700 -0.000 0.000 0.758 50 E HN 0.850 nan 8.360 nan 0.000 0.448 51 E N 1.106 121.306 120.200 -0.001 0.000 2.396 51 E HA -0.183 4.167 4.350 -0.000 0.000 0.200 51 E C 1.823 178.423 176.600 -0.001 0.000 1.023 51 E CA 1.033 57.433 56.400 -0.001 0.000 0.857 51 E CB -0.052 29.648 29.700 -0.001 0.000 0.775 51 E HN 0.388 nan 8.360 nan 0.000 0.525 52 A N 1.731 124.551 122.820 -0.001 0.000 1.850 52 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 52 A C 2.242 179.825 177.584 -0.001 0.000 1.208 52 A CA 0.733 52.770 52.037 -0.001 0.000 0.609 52 A CB -0.668 18.331 19.000 -0.001 0.000 0.860 52 A HN 0.259 nan 8.150 nan 0.000 0.448 53 L N -0.062 121.160 121.223 -0.001 0.000 2.137 53 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 53 L C 2.601 179.470 176.870 -0.001 0.000 1.085 53 L CA 2.040 56.880 54.840 -0.001 0.000 0.760 53 L CB -0.514 41.545 42.059 -0.001 0.000 0.893 53 L HN 0.511 nan 8.230 nan 0.000 0.434 54 K N 0.638 121.037 120.400 -0.001 0.000 1.969 54 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 54 K C 2.122 178.721 176.600 -0.002 0.000 1.048 54 K CA 1.662 57.949 56.287 -0.001 0.000 0.948 54 K CB -0.037 32.462 32.500 -0.001 0.000 0.726 54 K HN 0.099 nan 8.250 nan 0.000 0.442 55 I N 1.668 122.237 120.570 -0.002 0.000 2.151 55 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 55 I C 2.605 178.720 176.117 -0.002 0.000 1.080 55 I CA 1.537 62.836 61.300 -0.002 0.000 1.339 55 I CB -1.232 36.767 38.000 -0.002 0.000 1.039 55 I HN 0.519 nan 8.210 nan 0.000 0.409 56 M N 0.461 120.060 119.600 -0.002 0.000 2.144 56 M HA -0.268 4.212 4.480 -0.000 0.000 0.260 56 M C 2.459 178.758 176.300 -0.002 0.000 1.067 56 M CA 1.786 57.085 55.300 -0.002 0.000 1.095 56 M CB -0.323 32.277 32.600 -0.001 0.000 1.365 56 M HN 0.145 nan 8.290 nan 0.000 0.406 57 R N 0.115 120.614 120.500 -0.002 0.000 2.092 57 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 57 R C 2.157 178.456 176.300 -0.002 0.000 1.119 57 R CA 1.753 57.852 56.100 -0.002 0.000 0.970 57 R CB -0.050 30.249 30.300 -0.001 0.000 0.864 57 R HN 0.209 nan 8.270 nan 0.000 0.440 58 K N 0.428 120.826 120.400 -0.003 0.000 1.991 58 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 58 K C 1.771 178.369 176.600 -0.004 0.000 1.045 58 K CA 1.735 58.020 56.287 -0.004 0.000 0.937 58 K CB -0.564 31.934 32.500 -0.003 0.000 0.720 58 K HN 0.159 nan 8.250 nan 0.000 0.438 59 A N 1.256 124.074 122.820 -0.004 0.000 1.881 59 A HA -0.362 3.958 4.320 -0.000 0.000 0.219 59 A C 2.201 179.782 177.584 -0.005 0.000 1.215 59 A CA 2.553 54.587 52.037 -0.005 0.000 0.648 59 A CB -1.210 17.788 19.000 -0.004 0.000 0.832 59 A HN 0.685 nan 8.150 nan 0.000 0.455 60 E N -0.502 119.696 120.200 -0.004 0.000 2.086 60 E HA -0.283 4.067 4.350 -0.000 0.000 0.205 60 E C 2.199 178.796 176.600 -0.005 0.000 1.027 60 E CA 1.954 58.352 56.400 -0.004 0.000 0.830 60 E CB -0.320 29.379 29.700 -0.002 0.000 0.751 60 E HN 0.595 nan 8.360 nan 0.000 0.456 61 S N 0.046 115.743 115.700 -0.005 0.000 2.378 61 S HA -0.213 4.257 4.470 -0.000 0.000 0.221 61 S C 2.084 176.679 174.600 -0.009 0.000 1.037 61 S CA 1.808 60.005 58.200 -0.006 0.000 1.069 61 S CB -0.641 62.556 63.200 -0.005 0.000 1.006 61 S HN 0.422 nan 8.310 nan 0.000 0.423 62 L N 0.892 122.109 121.223 -0.010 0.000 2.230 62 L HA -0.216 4.124 4.340 -0.000 0.000 0.217 62 L C 2.239 179.098 176.870 -0.017 0.000 1.090 62 L CA 1.318 56.151 54.840 -0.013 0.000 0.771 62 L CB -0.620 41.432 42.059 -0.012 0.000 0.892 62 L HN 0.459 nan 8.230 nan 0.000 0.438 63 I N -0.398 120.163 120.570 -0.015 0.000 2.201 63 I HA -0.251 3.919 4.170 -0.000 0.000 0.233 63 I C 1.876 177.980 176.117 -0.021 0.000 1.067 63 I CA 1.550 62.839 61.300 -0.018 0.000 1.354 63 I CB -0.380 37.614 38.000 -0.011 0.000 1.108 63 I HN 0.125 nan 8.210 nan 0.000 0.411 64 D N 0.897 121.289 120.400 -0.013 0.000 2.271 64 D HA -0.183 4.457 4.640 -0.000 0.000 0.207 64 D C 2.093 178.382 176.300 -0.018 0.000 0.983 64 D CA 0.884 54.878 54.000 -0.011 0.000 0.878 64 D CB 0.056 40.855 40.800 -0.002 0.000 0.920 64 D HN 0.146 nan 8.370 nan 0.000 0.479 65 K N 0.250 120.638 120.400 -0.020 0.000 2.025 65 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 65 K C 2.100 178.676 176.600 -0.039 0.000 1.049 65 K CA 1.019 57.293 56.287 -0.023 0.000 0.933 65 K CB -0.364 32.125 32.500 -0.019 0.000 0.714 65 K HN 0.135 nan 8.250 nan 0.000 0.438 66 A N 1.252 124.043 122.820 -0.049 0.000 2.015 66 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 66 A C 2.296 179.803 177.584 -0.129 0.000 1.163 66 A CA 1.657 53.650 52.037 -0.074 0.000 0.646 66 A CB -0.417 18.545 19.000 -0.063 0.000 0.806 66 A HN 0.307 nan 8.150 nan 0.000 0.448 67 A N 0.097 122.851 122.820 -0.111 0.000 1.978 67 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 67 A C 2.058 179.530 177.584 -0.186 0.000 1.170 67 A CA 1.771 53.717 52.037 -0.152 0.000 0.636 67 A CB -0.389 18.587 19.000 -0.042 0.000 0.810 67 A HN 0.561 nan 8.150 nan 0.000 0.448 68 K N -0.398 119.949 120.400 -0.088 0.000 1.987 68 K HA -0.121 4.199 4.320 -0.000 0.000 0.216 68 K C 1.885 178.460 176.600 -0.041 0.000 1.051 68 K CA 1.207 57.478 56.287 -0.028 0.000 0.942 68 K CB -0.673 31.819 32.500 -0.014 0.000 0.722 68 K HN 0.466 nan 8.250 nan 0.000 0.444 69 G N -0.015 108.729 108.800 -0.093 0.000 2.572 69 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.144 69 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.144 69 G C 0.754 175.582 174.900 -0.121 0.000 1.747 69 G CA 0.427 45.487 45.100 -0.066 0.000 1.007 69 G HN 0.271 nan 8.290 nan 0.000 0.452 70 S N -1.085 114.556 115.700 -0.098 0.000 2.701 70 S HA 0.165 4.635 4.470 -0.000 0.000 0.242 70 S C 1.902 176.442 174.600 -0.100 0.000 1.025 70 S CA 0.330 58.513 58.200 -0.027 0.000 1.016 70 S CB 0.608 63.859 63.200 0.086 0.000 0.977 70 S HN 0.476 nan 8.310 nan 0.000 0.546 71 T N 2.846 117.304 114.554 -0.161 0.000 2.542 71 T HA 0.108 4.458 4.350 -0.000 0.000 0.257 71 T C 0.873 175.504 174.700 -0.115 0.000 1.111 71 T CA 0.998 63.035 62.100 -0.105 0.000 1.203 71 T CB -0.145 68.667 68.868 -0.094 0.000 0.866 71 T HN 0.205 nan 8.240 nan 0.000 0.399 72 L N -0.742 120.374 121.223 -0.178 0.000 2.492 72 L HA 0.538 4.878 4.340 -0.000 0.000 0.263 72 L C 0.298 177.031 176.870 -0.227 0.000 1.062 72 L CA -0.971 53.800 54.840 -0.115 0.000 0.817 72 L CB 1.049 43.063 42.059 -0.074 0.000 1.441 72 L HN 0.388 nan 8.230 nan 0.000 0.493 73 H N -1.404 117.667 119.070 0.002 0.000 3.012 73 H HA 0.188 4.745 4.556 0.000 0.000 0.258 73 H C -0.557 174.772 175.328 0.001 0.000 1.530 73 H CA -0.662 55.386 56.048 0.002 0.000 1.187 73 H CB 0.704 30.467 29.762 0.002 0.000 1.907 73 H HN 0.392 nan 8.280 nan 0.000 0.695 74 K N 0.467 120.985 120.400 0.197 0.000 2.258 74 K HA -0.308 4.012 4.320 -0.000 0.000 0.100 74 K C 0.807 177.445 176.600 0.063 0.000 1.153 74 K CA 1.759 58.096 56.287 0.084 0.000 0.617 74 K CB -1.297 31.231 32.500 0.047 0.000 0.467 74 K HN 0.684 nan 8.250 nan 0.000 1.045 75 N N 1.801 120.525 118.700 0.041 0.000 2.515 75 N HA 0.047 4.787 4.740 -0.000 0.000 0.185 75 N C 1.746 177.273 175.510 0.028 0.000 1.109 75 N CA 0.663 53.730 53.050 0.029 0.000 0.903 75 N CB -0.072 38.427 38.487 0.020 0.000 0.969 75 N HN 0.545 nan 8.380 nan 0.000 0.450 76 A N 1.833 124.676 122.820 0.039 0.000 1.903 76 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 76 A C 2.386 179.979 177.584 0.016 0.000 1.191 76 A CA 2.103 54.158 52.037 0.029 0.000 0.638 76 A CB -0.736 18.287 19.000 0.039 0.000 0.823 76 A HN 0.361 nan 8.150 nan 0.000 0.451 77 A N -0.598 122.232 122.820 0.016 0.000 1.819 77 A HA 0.239 4.559 4.320 -0.000 0.000 0.215 77 A C 2.586 180.176 177.584 0.009 0.000 1.226 77 A CA 2.350 54.390 52.037 0.006 0.000 0.608 77 A CB -1.524 17.479 19.000 0.005 0.000 0.877 77 A HN 1.428 nan 8.150 nan 0.000 0.452 78 A N -0.335 122.493 122.820 0.013 0.000 1.969 78 A HA -0.348 3.972 4.320 -0.000 0.000 0.223 78 A C 2.246 179.836 177.584 0.009 0.000 1.218 78 A CA 2.679 54.723 52.037 0.011 0.000 0.667 78 A CB -0.693 18.315 19.000 0.014 0.000 0.826 78 A HN 0.632 nan 8.150 nan 0.000 0.472 79 R N -0.860 119.646 120.500 0.010 0.000 2.075 79 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 79 R C 2.458 178.761 176.300 0.006 0.000 1.140 79 R CA 1.600 57.705 56.100 0.008 0.000 0.928 79 R CB -0.317 29.988 30.300 0.010 0.000 0.834 79 R HN 0.539 nan 8.270 nan 0.000 0.429 80 R N 0.411 120.914 120.500 0.005 0.000 2.133 80 R HA -0.188 4.152 4.340 -0.000 0.000 0.247 80 R C 2.332 178.633 176.300 0.002 0.000 1.151 80 R CA 2.179 58.280 56.100 0.002 0.000 0.971 80 R CB -0.135 30.165 30.300 -0.000 0.000 0.866 80 R HN 0.282 nan 8.270 nan 0.000 0.447 81 K N 0.042 120.444 120.400 0.002 0.000 1.984 81 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 81 K C 2.131 178.733 176.600 0.002 0.000 1.046 81 K CA 1.677 57.965 56.287 0.002 0.000 0.934 81 K CB -0.200 32.301 32.500 0.002 0.000 0.717 81 K HN 0.172 nan 8.250 nan 0.000 0.438 82 S N 1.080 116.782 115.700 0.003 0.000 2.520 82 S HA -0.164 4.306 4.470 -0.000 0.000 0.249 82 S C 1.721 176.322 174.600 0.002 0.000 0.983 82 S CA 1.083 59.285 58.200 0.003 0.000 0.958 82 S CB -0.280 62.922 63.200 0.004 0.000 0.750 82 S HN 0.245 nan 8.310 nan 0.000 0.527 83 R N -0.958 119.543 120.500 0.002 0.000 2.191 83 R HA 0.326 4.666 4.340 -0.000 0.000 0.196 83 R C 2.014 178.314 176.300 0.001 0.000 0.991 83 R CA 0.127 56.228 56.100 0.002 0.000 1.075 83 R CB -0.392 29.910 30.300 0.002 0.000 1.040 83 R HN 0.274 nan 8.270 nan 0.000 0.526 84 L N 2.096 123.319 121.223 0.001 0.000 1.937 84 L HA -0.057 4.283 4.340 -0.000 0.000 0.213 84 L C 1.774 178.644 176.870 0.000 0.000 1.077 84 L CA 1.937 56.777 54.840 0.000 0.000 0.758 84 L CB -0.796 41.262 42.059 -0.000 0.000 0.888 84 L HN 0.183 nan 8.230 nan 0.000 0.433 85 M N -1.124 118.476 119.600 0.000 0.000 2.843 85 M HA 0.036 4.516 4.480 -0.000 0.000 0.201 85 M C 1.379 177.680 176.300 0.001 0.000 1.148 85 M CA 0.903 56.203 55.300 0.001 0.000 1.054 85 M CB -0.413 32.187 32.600 0.001 0.000 1.810 85 M HN 0.261 nan 8.290 nan 0.000 0.464 86 R N 0.668 121.169 120.500 0.001 0.000 2.191 86 R HA 0.123 4.463 4.340 -0.000 0.000 0.187 86 R C 1.874 178.174 176.300 0.001 0.000 1.078 86 R CA 0.166 56.267 56.100 0.001 0.000 1.139 86 R CB 0.171 30.472 30.300 0.001 0.000 1.120 86 R HN 0.199 nan 8.270 nan 0.000 0.536 87 K N 0.627 121.027 120.400 0.001 0.000 2.103 87 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 87 K C 1.780 178.380 176.600 0.000 0.000 1.052 87 K CA 1.280 57.568 56.287 0.001 0.000 0.945 87 K CB -0.325 32.175 32.500 0.000 0.000 0.722 87 K HN 0.077 nan 8.250 nan 0.000 0.443 88 V N 0.853 120.767 119.914 0.000 0.000 2.255 88 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 88 V C 2.502 178.596 176.094 0.000 0.000 1.051 88 V CA 2.318 64.618 62.300 0.000 0.000 1.018 88 V CB -0.477 31.346 31.823 -0.000 0.000 0.641 88 V HN 0.395 nan 8.190 nan 0.000 0.445 89 R N -0.065 120.435 120.500 0.000 0.000 2.152 89 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 89 R C 1.659 177.959 176.300 0.000 0.000 1.117 89 R CA 1.276 57.376 56.100 0.000 0.000 0.981 89 R CB -0.088 30.212 30.300 0.001 0.000 0.870 89 R HN 0.590 nan 8.270 nan 0.000 0.451 90 Q N -0.004 119.796 119.800 0.000 0.000 2.412 90 Q HA 0.142 4.482 4.340 -0.000 0.000 0.298 90 Q C 0.301 176.302 176.000 0.000 0.000 0.938 90 Q CA -0.002 55.801 55.803 0.000 0.000 0.968 90 Q CB 0.664 29.402 28.738 0.001 0.000 1.187 90 Q HN 0.386 nan 8.270 nan 0.000 0.421 91 L N -1.990 119.233 121.223 0.000 0.000 3.927 91 L HA 0.067 4.407 4.340 -0.000 0.000 0.388 91 L C 1.152 178.022 176.870 0.000 0.000 1.022 91 L CA 0.166 55.006 54.840 0.000 0.000 1.497 91 L CB 0.398 42.457 42.059 0.000 0.000 2.031 91 L HN 0.224 nan 8.230 nan 0.000 0.625 92 L N 1.237 122.460 121.223 0.000 0.000 2.492 92 L HA -0.003 4.337 4.340 -0.000 0.000 0.223 92 L C 2.151 179.021 176.870 0.000 0.000 1.132 92 L CA 0.537 55.377 54.840 0.000 0.000 0.850 92 L CB -0.120 41.939 42.059 0.000 0.000 0.966 92 L HN 0.312 nan 8.230 nan 0.000 0.454 93 E N 1.200 121.400 120.200 0.000 0.000 2.489 93 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 93 E C 1.068 177.668 176.600 0.000 0.000 1.057 93 E CA 0.425 56.825 56.400 0.000 0.000 0.866 93 E CB 0.184 29.885 29.700 0.000 0.000 0.916 93 E HN 0.235 nan 8.360 nan 0.000 0.500 94 A N 1.337 124.157 122.820 0.000 0.000 2.543 94 A HA 0.535 4.855 4.320 -0.000 0.000 0.258 94 A C 0.706 178.290 177.584 0.000 0.000 1.391 94 A CA 0.356 52.393 52.037 0.000 0.000 1.066 94 A CB -1.062 17.938 19.000 0.000 0.000 0.972 94 A HN 0.765 nan 8.150 nan 0.000 0.560 95 A N -1.973 120.847 122.820 0.000 0.000 2.102 95 A HA 0.198 4.518 4.320 -0.000 0.000 0.249 95 A C 1.014 178.598 177.584 0.000 0.000 1.348 95 A CA 0.909 52.946 52.037 0.000 0.000 0.694 95 A CB -1.320 17.680 19.000 0.000 0.000 1.175 95 A HN 1.956 nan 8.150 nan 0.000 0.287 96 G N -0.034 108.766 108.800 0.000 0.000 2.540 96 G HA2 0.707 4.667 3.960 -0.000 0.000 0.163 96 G HA3 0.707 4.667 3.960 -0.000 0.000 0.163 96 G C 0.854 175.754 174.900 0.000 0.000 1.501 96 G CA 1.768 46.868 45.100 -0.000 0.000 0.715 96 G HN 2.768 nan 8.290 nan 0.000 1.086 97 A N 1.063 123.883 122.820 0.000 0.000 1.442 97 A HA 0.089 4.409 4.320 -0.000 0.000 0.185 97 A C -1.703 175.881 177.584 0.000 0.000 1.221 97 A CA 0.346 52.383 52.037 0.000 0.000 0.594 97 A CB -1.196 17.804 19.000 0.000 0.000 1.144 97 A HN 0.495 nan 8.150 nan 0.000 0.160 98 P HA 0.073 nan 4.420 nan 0.000 0.247 98 P C 1.109 178.409 177.300 0.000 0.000 1.147 98 P CA 0.439 63.539 63.100 0.000 0.000 0.964 98 P CB 0.014 31.714 31.700 0.000 0.000 0.944 99 L N 3.897 125.120 121.223 -0.000 0.000 1.845 99 L HA -0.093 4.247 4.340 -0.000 0.000 0.239 99 L C 1.777 178.647 176.870 -0.000 0.000 1.068 99 L CA 0.140 54.980 54.840 -0.000 0.000 1.094 99 L CB -0.911 41.148 42.059 -0.000 0.000 0.996 99 L HN 0.171 nan 8.230 nan 0.000 0.528 100 I N 0.487 121.057 120.570 -0.000 0.000 3.141 100 I HA -0.104 4.066 4.170 -0.000 0.000 0.295 100 I C 1.092 177.209 176.117 -0.000 0.000 1.252 100 I CA 0.444 61.743 61.300 -0.000 0.000 1.406 100 I CB 0.504 38.504 38.000 -0.000 0.000 1.333 100 I HN 0.354 nan 8.210 nan 0.000 0.594 101 G N 6.586 115.386 108.800 -0.000 0.000 3.090 101 G HA2 0.372 4.332 3.960 -0.000 0.000 0.259 101 G HA3 0.372 4.332 3.960 -0.000 0.000 0.259 101 G C 0.566 175.466 174.900 -0.000 0.000 0.797 101 G CA 0.058 45.157 45.100 -0.000 0.000 2.032 101 G HN 1.025 nan 8.290 nan 0.000 0.614 102 G N 0.451 109.251 108.800 -0.000 0.000 2.529 102 G HA2 0.380 4.340 3.960 -0.000 0.000 0.277 102 G HA3 0.380 4.340 3.960 -0.000 0.000 0.277 102 G C 1.362 176.262 174.900 -0.000 0.000 1.383 102 G CA 0.095 45.195 45.100 -0.000 0.000 1.050 102 G HN 0.434 nan 8.290 nan 0.000 0.526 103 G N -0.667 108.133 108.800 -0.000 0.000 2.639 103 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 103 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 103 G C 1.093 175.993 174.900 0.000 0.000 1.267 103 G CA 0.573 45.673 45.100 0.000 0.000 0.801 103 G HN 0.832 nan 8.290 nan 0.000 0.592 104 L N 2.196 123.420 121.223 0.000 0.000 2.954 104 L HA -0.006 4.334 4.340 -0.000 0.000 0.316 104 L C 0.782 177.653 176.870 0.001 0.000 1.192 104 L CA 0.028 54.869 54.840 0.001 0.000 0.863 104 L CB 0.154 42.214 42.059 0.000 0.000 1.198 104 L HN 0.400 nan 8.230 nan 0.000 0.519 105 S N 4.708 120.409 115.700 0.001 0.000 2.586 105 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 105 S C 0.562 175.162 174.600 0.001 0.000 1.281 105 S CA -0.543 57.658 58.200 0.001 0.000 1.035 105 S CB 1.561 64.762 63.200 0.001 0.000 0.962 105 S HN 1.087 nan 8.310 nan 0.000 0.512 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486