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 2pjs_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVRRVVANIA TPEPARAQAF YGDILGXPVA XDHGWIVTHA SPLEAHAQVS DATA SEQUENCE FAREGGSGTD VPDLSIEVDN FDEVHARILK AGLPIEYGPV TEAWGVQRLF DATA SEQUENCE LRDPFGKLIN ILSH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 V N 4.004 123.910 119.914 -0.012 0.000 2.461 3 V HA 0.298 4.418 4.120 -0.001 0.000 0.275 3 V C 1.268 177.350 176.094 -0.020 0.000 1.047 3 V CA 0.070 62.365 62.300 -0.008 0.000 0.955 3 V CB 1.030 32.855 31.823 0.003 0.000 0.988 3 V HN 0.995 nan 8.190 nan 0.000 0.471 4 R N 3.341 123.833 120.500 -0.014 0.000 2.146 4 R HA 0.271 4.610 4.340 -0.001 0.000 0.206 4 R C 0.604 176.897 176.300 -0.011 0.000 1.049 4 R CA 0.229 56.318 56.100 -0.019 0.000 1.029 4 R CB 0.359 30.652 30.300 -0.012 0.000 0.949 4 R HN 0.768 nan 8.270 nan 0.000 0.471 5 R N -0.308 120.192 120.500 -0.001 0.000 2.643 5 R HA 0.442 4.781 4.340 -0.001 0.000 0.269 5 R C -1.731 174.574 176.300 0.009 0.000 1.037 5 R CA -0.728 55.376 56.100 0.006 0.000 0.894 5 R CB 1.685 31.988 30.300 0.005 0.000 1.238 5 R HN -0.173 nan 8.270 nan 0.000 0.459 6 V N 2.418 122.339 119.914 0.012 0.000 2.487 6 V HA 0.511 4.630 4.120 -0.001 0.000 0.298 6 V C -0.730 175.365 176.094 0.000 0.000 1.028 6 V CA -0.710 61.596 62.300 0.010 0.000 0.860 6 V CB 1.868 33.700 31.823 0.015 0.000 0.991 6 V HN 0.586 nan 8.190 nan 0.000 0.427 7 V N 3.736 123.646 119.914 -0.007 0.000 2.483 7 V HA 0.718 4.837 4.120 -0.001 0.000 0.297 7 V C 0.400 176.476 176.094 -0.030 0.000 1.027 7 V CA -0.760 61.528 62.300 -0.020 0.000 0.855 7 V CB 1.791 33.599 31.823 -0.025 0.000 0.995 7 V HN 0.981 nan 8.190 nan 0.000 0.424 8 A N 4.679 127.473 122.820 -0.043 0.000 2.440 8 A HA 0.561 4.880 4.320 -0.001 0.000 0.251 8 A C 0.104 177.641 177.584 -0.078 0.000 1.089 8 A CA -0.299 51.705 52.037 -0.055 0.000 0.779 8 A CB 0.059 19.024 19.000 -0.058 0.000 1.022 8 A HN 0.811 nan 8.150 nan 0.000 0.492 9 N N 1.782 120.439 118.700 -0.073 0.000 2.392 9 N HA 0.435 5.175 4.740 -0.001 0.000 0.283 9 N C -1.178 174.258 175.510 -0.124 0.000 1.003 9 N CA -0.132 52.861 53.050 -0.094 0.000 0.892 9 N CB 1.753 40.212 38.487 -0.048 0.000 1.193 9 N HN 0.555 nan 8.380 nan 0.000 0.487 10 I N 1.422 121.870 120.570 -0.204 0.000 2.354 10 I HA 0.334 4.503 4.170 -0.001 0.000 0.292 10 I C 0.449 176.383 176.117 -0.306 0.000 0.989 10 I CA -0.843 60.292 61.300 -0.275 0.000 1.188 10 I CB 1.437 39.188 38.000 -0.414 0.000 1.342 10 I HN 0.408 nan 8.210 nan 0.000 0.457 11 A N 4.600 127.297 122.820 -0.206 0.000 2.366 11 A HA 0.645 4.964 4.320 -0.001 0.000 0.272 11 A C -0.010 177.470 177.584 -0.174 0.000 1.135 11 A CA -0.067 51.886 52.037 -0.140 0.000 0.804 11 A CB 0.756 19.721 19.000 -0.059 0.000 1.064 11 A HN 0.678 nan 8.150 nan 0.000 0.499 12 T N 2.439 116.920 114.554 -0.120 0.000 3.159 12 T HA 0.542 4.891 4.350 -0.001 0.000 0.343 12 T C -2.333 172.386 174.700 0.033 0.000 1.364 12 T CA -0.721 61.357 62.100 -0.036 0.000 1.102 12 T CB 1.457 70.277 68.868 -0.079 0.000 1.263 12 T HN 0.381 nan 8.240 nan 0.000 0.477 13 P HA 0.195 nan 4.420 nan 0.000 0.230 13 P C -0.014 177.337 177.300 0.086 0.000 1.158 13 P CA 0.732 63.875 63.100 0.072 0.000 0.769 13 P CB 0.269 32.010 31.700 0.067 0.000 0.807 14 E N -0.399 119.870 120.200 0.115 0.000 2.761 14 E HA 0.250 4.599 4.350 -0.001 0.000 0.266 14 E C -2.264 174.436 176.600 0.167 0.000 1.097 14 E CA -2.409 54.066 56.400 0.124 0.000 0.773 14 E CB 0.528 30.300 29.700 0.119 0.000 1.453 14 E HN -0.155 nan 8.360 nan 0.000 0.388 15 P HA -0.189 nan 4.420 nan 0.000 0.218 15 P C 0.897 178.313 177.300 0.194 0.000 1.146 15 P CA 1.636 64.801 63.100 0.109 0.000 0.820 15 P CB 0.292 32.006 31.700 0.024 0.000 0.778 16 A N -0.140 122.774 122.820 0.158 0.000 2.070 16 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 16 A C 2.108 179.806 177.584 0.190 0.000 1.159 16 A CA 1.122 53.253 52.037 0.158 0.000 0.656 16 A CB -0.922 18.139 19.000 0.102 0.000 0.800 16 A HN 0.145 nan 8.150 nan 0.000 0.453 17 R N -0.482 120.151 120.500 0.221 0.000 2.241 17 R HA -0.066 4.273 4.340 -0.001 0.000 0.224 17 R C 2.139 178.546 176.300 0.179 0.000 1.101 17 R CA 0.869 57.059 56.100 0.149 0.000 0.995 17 R CB -0.376 29.978 30.300 0.090 0.000 0.870 17 R HN 0.525 nan 8.270 nan 0.000 0.463 18 A N 0.889 123.974 122.820 0.441 0.000 2.066 18 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 18 A C 2.085 179.813 177.584 0.240 0.000 1.157 18 A CA 0.960 53.284 52.037 0.479 0.000 0.670 18 A CB -0.188 19.080 19.000 0.446 0.000 0.804 18 A HN 0.189 nan 8.150 nan 0.000 0.453 19 Q N 0.525 120.458 119.800 0.221 0.000 2.096 19 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 19 Q C 1.956 178.013 176.000 0.096 0.000 0.982 19 Q CA 2.341 58.254 55.803 0.184 0.000 0.850 19 Q CB -0.685 28.171 28.738 0.197 0.000 0.901 19 Q HN 0.529 nan 8.270 nan 0.000 0.422 20 A N -0.904 121.965 122.820 0.081 0.000 1.978 20 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 20 A C 1.914 179.523 177.584 0.041 0.000 1.170 20 A CA 1.603 53.667 52.037 0.045 0.000 0.636 20 A CB -0.693 18.323 19.000 0.027 0.000 0.810 20 A HN 0.575 nan 8.150 nan 0.000 0.448 21 F N -2.412 117.452 119.950 -0.144 0.000 2.390 21 F HA 0.188 4.714 4.527 -0.001 0.000 0.281 21 F C 2.034 177.630 175.800 -0.340 0.000 1.016 21 F CA 0.623 58.453 58.000 -0.283 0.000 1.286 21 F CB -0.048 38.696 39.000 -0.427 0.000 1.134 21 F HN 0.165 nan 8.300 nan 0.000 0.597 22 Y N 0.285 120.632 120.300 0.078 0.000 2.314 22 Y HA 0.068 4.617 4.550 -0.001 0.000 0.293 22 Y C 2.510 178.291 175.900 -0.198 0.000 1.129 22 Y CA 1.332 59.362 58.100 -0.117 0.000 1.201 22 Y CB -1.033 37.273 38.460 -0.256 0.000 0.999 22 Y HN 0.177 nan 8.280 nan 0.000 0.541 23 G N -0.584 108.173 108.800 -0.072 0.000 2.417 23 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.212 23 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.212 23 G C 1.183 176.088 174.900 0.008 0.000 1.187 23 G CA 0.874 46.012 45.100 0.063 0.000 0.804 23 G HN 0.206 nan 8.290 nan 0.000 0.534 24 D N 0.490 120.872 120.400 -0.030 0.000 2.110 24 D HA 0.032 4.671 4.640 -0.001 0.000 0.202 24 D C 2.604 178.837 176.300 -0.113 0.000 0.975 24 D CA 0.429 54.398 54.000 -0.051 0.000 0.839 24 D CB 0.026 40.804 40.800 -0.037 0.000 0.996 24 D HN 0.301 nan 8.370 nan 0.000 0.464 25 I N 0.398 120.845 120.570 -0.205 0.000 2.277 25 I HA -0.127 4.042 4.170 -0.001 0.000 0.243 25 I C 2.149 178.094 176.117 -0.287 0.000 1.094 25 I CA 0.687 61.810 61.300 -0.294 0.000 1.393 25 I CB 0.073 37.779 38.000 -0.491 0.000 1.078 25 I HN -0.095 nan 8.210 nan 0.000 0.417 26 L N 0.129 121.166 121.223 -0.310 0.000 2.509 26 L HA 0.252 4.592 4.340 -0.001 0.000 0.222 26 L C 1.130 177.952 176.870 -0.080 0.000 1.123 26 L CA 0.152 54.866 54.840 -0.210 0.000 0.856 26 L CB -0.594 41.344 42.059 -0.202 0.000 0.985 26 L HN 0.444 nan 8.230 nan 0.000 0.456 30 V N 0.798 120.626 119.914 -0.143 0.000 2.540 30 V HA 0.450 4.569 4.120 -0.001 0.000 0.297 30 V C 0.861 176.837 176.094 -0.196 0.000 1.024 30 V CA 0.840 62.924 62.300 -0.359 0.000 1.105 30 V CB 0.275 31.889 31.823 -0.349 0.000 0.938 30 V HN 0.845 nan 8.190 nan 0.000 0.482 34 H N 1.884 120.766 119.070 -0.313 0.000 2.505 34 H HA 0.390 4.945 4.556 -0.001 0.000 0.289 34 H C 1.687 176.830 175.328 -0.309 0.000 1.052 34 H CA 0.126 55.973 56.048 -0.336 0.000 1.156 34 H CB 1.064 30.501 29.762 -0.540 0.000 1.507 34 H HN 0.619 nan 8.280 nan 0.000 0.548 35 G N 1.678 110.407 108.800 -0.118 0.000 4.754 35 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.222 35 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.222 35 G C 1.442 176.351 174.900 0.015 0.000 1.377 35 G CA 0.405 45.497 45.100 -0.013 0.000 0.942 35 G HN 0.622 nan 8.290 nan 0.000 0.671 36 W N 1.091 122.416 121.300 0.042 0.000 2.465 36 W HA 0.551 5.210 4.660 -0.001 0.000 0.268 36 W C 1.010 177.538 176.519 0.014 0.000 1.242 36 W CA 0.918 58.278 57.345 0.024 0.000 1.248 36 W CB -0.306 29.166 29.460 0.019 0.000 1.118 36 W HN 0.481 nan 8.180 nan 0.000 0.587 37 I N 0.938 121.170 120.570 -0.563 0.000 2.619 37 I HA 0.491 4.660 4.170 -0.001 0.000 0.292 37 I C -1.360 174.504 176.117 -0.422 0.000 1.100 37 I CA -0.893 60.106 61.300 -0.502 0.000 1.043 37 I CB 2.338 39.862 38.000 -0.793 0.000 1.239 37 I HN -0.323 nan 8.210 nan 0.000 0.420 38 V N 5.278 125.024 119.914 -0.281 0.000 2.656 38 V HA 0.542 4.661 4.120 -0.001 0.000 0.307 38 V C -0.415 175.536 176.094 -0.239 0.000 1.051 38 V CA -0.404 61.736 62.300 -0.266 0.000 0.893 38 V CB 2.273 33.992 31.823 -0.174 0.000 0.999 38 V HN 0.772 nan 8.190 nan 0.000 0.426 39 T N 3.320 117.708 114.554 -0.277 0.000 2.779 39 T HA 0.533 4.882 4.350 -0.001 0.000 0.280 39 T C -0.750 173.818 174.700 -0.221 0.000 0.987 39 T CA -0.371 61.610 62.100 -0.199 0.000 0.966 39 T CB 0.682 69.439 68.868 -0.184 0.000 0.933 39 T HN 0.673 nan 8.240 nan 0.000 0.442 40 H N 1.038 120.051 119.070 -0.094 0.000 2.473 40 H HA 0.698 5.253 4.556 -0.001 0.000 0.327 40 H C -0.055 175.259 175.328 -0.024 0.000 1.105 40 H CA -0.084 55.943 56.048 -0.034 0.000 1.280 40 H CB 1.153 30.926 29.762 0.017 0.000 1.450 40 H HN 0.831 nan 8.280 nan 0.000 0.492 41 A N 2.030 124.906 122.820 0.094 0.000 2.498 41 A HA 0.542 4.861 4.320 -0.001 0.000 0.298 41 A C -0.567 177.057 177.584 0.067 0.000 1.075 41 A CA -0.749 51.323 52.037 0.059 0.000 0.714 41 A CB 1.645 20.650 19.000 0.008 0.000 1.299 41 A HN 0.593 nan 8.150 nan 0.000 0.407 42 S N 0.628 116.363 115.700 0.058 0.000 2.610 42 S HA 0.511 4.980 4.470 -0.001 0.000 0.273 42 S C -1.588 173.033 174.600 0.034 0.000 1.274 42 S CA -1.182 57.049 58.200 0.051 0.000 1.023 42 S CB 0.529 63.759 63.200 0.051 0.000 0.962 42 S HN 0.421 nan 8.310 nan 0.000 0.523 43 P HA 0.048 nan 4.420 nan 0.000 0.224 43 P C -0.529 176.784 177.300 0.023 0.000 1.142 43 P CA 1.063 64.176 63.100 0.022 0.000 0.778 43 P CB -0.056 31.656 31.700 0.019 0.000 0.764 44 L N -2.030 119.210 121.223 0.028 0.000 2.235 44 L HA 0.619 4.958 4.340 -0.001 0.000 0.260 44 L C -0.250 176.642 176.870 0.036 0.000 1.025 44 L CA -0.983 53.875 54.840 0.030 0.000 0.836 44 L CB 1.546 43.623 42.059 0.030 0.000 1.395 44 L HN -0.390 nan 8.230 nan 0.000 0.443 45 E N 0.104 120.330 120.200 0.042 0.000 2.933 45 E HA 0.544 4.893 4.350 -0.001 0.000 0.372 45 E C -1.692 174.947 176.600 0.065 0.000 1.011 45 E CA -0.183 56.246 56.400 0.049 0.000 0.704 45 E CB 1.550 31.275 29.700 0.042 0.000 1.423 45 E HN 0.755 nan 8.360 nan 0.000 0.420 46 A N 2.025 124.897 122.820 0.087 0.000 2.572 46 A HA 0.687 5.007 4.320 -0.001 0.000 0.295 46 A C -1.268 176.434 177.584 0.197 0.000 1.072 46 A CA -0.831 51.274 52.037 0.113 0.000 0.691 46 A CB 0.762 19.806 19.000 0.072 0.000 1.291 46 A HN 0.474 nan 8.150 nan 0.000 0.404 47 H N 0.793 119.875 119.070 0.020 0.000 2.972 47 H HA 0.362 4.917 4.556 -0.001 0.000 0.343 47 H C 0.960 176.299 175.328 0.018 0.000 1.054 47 H CA 0.930 56.989 56.048 0.019 0.000 1.412 47 H CB 0.691 30.465 29.762 0.021 0.000 1.385 47 H HN 0.856 nan 8.280 nan 0.000 0.600 48 A N 4.468 127.338 122.820 0.084 0.000 2.451 48 A HA 0.377 4.696 4.320 -0.001 0.000 0.266 48 A C -0.052 177.571 177.584 0.064 0.000 1.119 48 A CA -0.427 51.641 52.037 0.051 0.000 0.786 48 A CB -0.145 18.863 19.000 0.014 0.000 1.061 48 A HN 0.748 nan 8.150 nan 0.000 0.503 49 Q N 0.922 120.754 119.800 0.054 0.000 2.511 49 Q HA 0.779 5.118 4.340 -0.001 0.000 0.289 49 Q C -1.573 174.433 176.000 0.010 0.000 1.021 49 Q CA -0.951 54.882 55.803 0.050 0.000 0.785 49 Q CB 2.017 30.788 28.738 0.055 0.000 1.472 49 Q HN 0.922 nan 8.270 nan 0.000 0.411 50 V N 0.017 119.927 119.914 -0.007 0.000 2.969 50 V HA 0.655 4.774 4.120 -0.001 0.000 0.304 50 V C -1.668 174.239 176.094 -0.312 0.000 1.192 50 V CA -0.136 62.074 62.300 -0.151 0.000 0.962 50 V CB 2.526 34.289 31.823 -0.100 0.000 1.045 50 V HN 0.925 nan 8.190 nan 0.000 0.428 51 S N 5.173 120.540 115.700 -0.555 0.000 2.568 51 S HA 0.877 5.346 4.470 -0.001 0.000 0.302 51 S C -1.373 172.663 174.600 -0.940 0.000 1.082 51 S CA -0.304 57.604 58.200 -0.487 0.000 1.009 51 S CB 1.637 64.707 63.200 -0.216 0.000 1.069 51 S HN 0.588 nan 8.310 nan 0.000 0.500 52 F N 1.121 121.057 119.950 -0.024 0.000 2.536 52 F HA 0.723 5.249 4.527 -0.001 0.000 0.322 52 F C 0.143 175.923 175.800 -0.034 0.000 1.144 52 F CA -0.598 57.388 58.000 -0.024 0.000 0.924 52 F CB 1.690 40.679 39.000 -0.020 0.000 1.181 52 F HN 0.662 nan 8.300 nan 0.000 0.438 53 A N 3.141 125.999 122.820 0.062 0.000 2.455 53 A HA 0.638 4.958 4.320 -0.001 0.000 0.300 53 A C 0.411 178.004 177.584 0.016 0.000 1.040 53 A CA -0.992 51.051 52.037 0.011 0.000 0.697 53 A CB 1.464 20.439 19.000 -0.042 0.000 1.265 53 A HN 0.925 nan 8.150 nan 0.000 0.407 54 R N 0.728 121.231 120.500 0.004 0.000 2.246 54 R HA 0.220 4.559 4.340 -0.001 0.000 0.199 54 R C 0.120 176.419 176.300 -0.000 0.000 0.984 54 R CA 1.175 57.278 56.100 0.006 0.000 1.015 54 R CB -0.038 30.265 30.300 0.004 0.000 0.930 54 R HN 0.772 nan 8.270 nan 0.000 0.475 55 E N -1.604 118.590 120.200 -0.011 0.000 2.447 55 E HA 0.376 4.725 4.350 -0.001 0.000 0.279 55 E C -0.274 176.326 176.600 0.001 0.000 1.053 55 E CA -0.774 55.625 56.400 -0.001 0.000 0.840 55 E CB 0.566 30.264 29.700 -0.003 0.000 1.409 55 E HN -0.063 nan 8.360 nan 0.000 0.461 56 G N -0.208 108.622 108.800 0.050 0.000 2.985 56 G HA2 0.453 4.412 3.960 -0.001 0.000 0.209 56 G HA3 0.453 4.412 3.960 -0.001 0.000 0.209 56 G C 0.725 175.706 174.900 0.136 0.000 1.165 56 G CA 0.173 45.353 45.100 0.134 0.000 0.776 56 G HN 1.058 nan 8.290 nan 0.000 0.541 57 G N -1.013 107.809 108.800 0.035 0.000 2.719 57 G HA2 0.219 4.178 3.960 -0.001 0.000 0.686 57 G HA3 0.219 4.178 3.960 -0.001 0.000 0.686 57 G C 0.425 175.434 174.900 0.182 0.000 1.201 57 G CA -0.208 44.932 45.100 0.067 0.000 0.768 57 G HN 1.183 nan 8.290 nan 0.000 0.629 58 S N -1.012 114.834 115.700 0.243 0.000 3.445 58 S HA 0.055 4.524 4.470 -0.001 0.000 0.319 58 S C 2.812 177.445 174.600 0.054 0.000 1.209 58 S CA 2.474 60.777 58.200 0.172 0.000 0.934 58 S CB -1.289 62.040 63.200 0.215 0.000 0.999 58 S HN 2.972 nan 8.310 nan 0.000 0.582 59 G N -0.164 108.652 108.800 0.028 0.000 2.159 59 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.256 59 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.256 59 G C 0.186 175.066 174.900 -0.033 0.000 0.977 59 G CA 0.856 45.959 45.100 0.004 0.000 0.652 59 G HN 1.629 nan 8.290 nan 0.000 0.531 60 T N -0.917 113.575 114.554 -0.102 0.000 2.766 60 T HA 0.484 4.833 4.350 -0.001 0.000 0.295 60 T C 0.194 174.911 174.700 0.028 0.000 1.024 60 T CA 0.027 62.050 62.100 -0.127 0.000 1.018 60 T CB 1.383 70.026 68.868 -0.375 0.000 1.002 60 T HN 0.100 nan 8.240 nan 0.000 0.532 61 D N 0.346 120.798 120.400 0.087 0.000 2.368 61 D HA 0.249 4.888 4.640 -0.001 0.000 0.240 61 D C 0.057 176.422 176.300 0.108 0.000 1.169 61 D CA -0.465 53.588 54.000 0.088 0.000 0.906 61 D CB 0.587 41.438 40.800 0.086 0.000 1.187 61 D HN 0.401 nan 8.370 nan 0.000 0.435 62 V N 3.767 123.702 119.914 0.036 0.000 2.521 62 V HA 0.142 4.261 4.120 -0.001 0.000 0.286 62 V C -1.714 174.331 176.094 -0.081 0.000 1.034 62 V CA -1.036 61.259 62.300 -0.009 0.000 1.045 62 V CB 0.557 32.365 31.823 -0.025 0.000 0.974 62 V HN 0.468 nan 8.190 nan 0.000 0.480 63 P HA 0.179 nan 4.420 nan 0.000 0.275 63 P C 0.291 177.478 177.300 -0.189 0.000 1.228 63 P CA -0.299 62.592 63.100 -0.349 0.000 0.786 63 P CB 1.044 32.347 31.700 -0.661 0.000 0.927 64 D N 0.814 121.129 120.400 -0.140 0.000 2.144 64 D HA -0.036 4.603 4.640 -0.001 0.000 0.199 64 D C 0.647 176.899 176.300 -0.080 0.000 0.984 64 D CA 1.507 55.455 54.000 -0.085 0.000 0.834 64 D CB 0.223 40.993 40.800 -0.050 0.000 0.955 64 D HN 0.333 nan 8.370 nan 0.000 0.465 65 L N -0.329 120.849 121.223 -0.076 0.000 2.445 65 L HA 0.289 4.628 4.340 -0.001 0.000 0.262 65 L C -0.643 176.199 176.870 -0.047 0.000 0.974 65 L CA -0.560 54.259 54.840 -0.035 0.000 0.822 65 L CB 2.667 44.752 42.059 0.044 0.000 1.339 65 L HN -0.367 nan 8.230 nan 0.000 0.409 66 S N 2.846 118.534 115.700 -0.019 0.000 2.456 66 S HA 0.661 5.130 4.470 -0.001 0.000 0.316 66 S C -0.473 174.163 174.600 0.060 0.000 1.089 66 S CA -0.375 57.834 58.200 0.015 0.000 1.101 66 S CB 0.981 64.194 63.200 0.022 0.000 0.995 66 S HN 0.338 nan 8.310 nan 0.000 0.468 67 I N 2.688 123.313 120.570 0.093 0.000 2.411 67 I HA 0.286 4.455 4.170 -0.001 0.000 0.284 67 I C 0.117 176.300 176.117 0.110 0.000 1.012 67 I CA -0.344 61.020 61.300 0.107 0.000 1.119 67 I CB 1.468 39.548 38.000 0.133 0.000 1.261 67 I HN 0.541 nan 8.210 nan 0.000 0.448 68 E N 6.576 126.835 120.200 0.097 0.000 2.229 68 E HA 0.443 4.793 4.350 -0.001 0.000 0.283 68 E C -0.970 175.684 176.600 0.090 0.000 1.030 68 E CA -0.504 55.956 56.400 0.101 0.000 0.836 68 E CB 1.457 31.206 29.700 0.082 0.000 1.068 68 E HN 0.473 nan 8.360 nan 0.000 0.401 69 V N 1.623 121.601 119.914 0.107 0.000 2.960 69 V HA 0.367 4.486 4.120 -0.001 0.000 0.315 69 V C 0.198 176.346 176.094 0.091 0.000 1.087 69 V CA -0.644 61.706 62.300 0.083 0.000 0.982 69 V CB 1.874 33.736 31.823 0.064 0.000 1.039 69 V HN 0.779 nan 8.190 nan 0.000 0.437 70 D N 0.681 121.119 120.400 0.064 0.000 2.349 70 D HA 0.096 4.736 4.640 -0.001 0.000 0.214 70 D C 0.250 176.589 176.300 0.064 0.000 1.063 70 D CA 0.302 54.337 54.000 0.059 0.000 0.847 70 D CB -0.008 40.815 40.800 0.038 0.000 0.933 70 D HN 0.567 nan 8.370 nan 0.000 0.513 71 N N 0.032 118.775 118.700 0.072 0.000 2.685 71 N HA 0.054 4.794 4.740 -0.001 0.000 0.252 71 N C -0.663 174.904 175.510 0.094 0.000 1.261 71 N CA -0.541 52.553 53.050 0.074 0.000 0.768 71 N CB -0.058 38.447 38.487 0.030 0.000 1.304 71 N HN -0.058 nan 8.380 nan 0.000 0.536 72 F N 2.285 122.239 119.950 0.007 0.000 2.134 72 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 72 F C 1.503 177.328 175.800 0.041 0.000 1.097 72 F CA 1.581 59.588 58.000 0.012 0.000 1.264 72 F CB 0.462 39.462 39.000 -0.001 0.000 1.001 72 F HN 0.339 nan 8.300 nan 0.000 0.479 73 D N 0.182 120.690 120.400 0.180 0.000 2.144 73 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 73 D C 2.059 178.347 176.300 -0.019 0.000 0.978 73 D CA 1.328 55.397 54.000 0.116 0.000 0.833 73 D CB -0.373 40.516 40.800 0.149 0.000 0.961 73 D HN 0.515 nan 8.370 nan 0.000 0.470 74 E N 0.345 120.525 120.200 -0.034 0.000 2.150 74 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 74 E C 2.285 178.814 176.600 -0.119 0.000 0.985 74 E CA 0.418 56.778 56.400 -0.066 0.000 0.814 74 E CB 0.281 29.956 29.700 -0.042 0.000 0.752 74 E HN 0.099 nan 8.360 nan 0.000 0.466 75 V N 0.753 120.564 119.914 -0.172 0.000 2.379 75 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 75 V C 2.294 178.244 176.094 -0.240 0.000 1.044 75 V CA 1.831 63.994 62.300 -0.228 0.000 1.036 75 V CB -0.674 30.990 31.823 -0.265 0.000 0.664 75 V HN 0.410 nan 8.190 nan 0.000 0.453 76 H N 0.442 119.235 119.070 -0.462 0.000 2.352 76 H HA -0.190 4.365 4.556 -0.001 0.000 0.299 76 H C 2.249 177.451 175.328 -0.210 0.000 1.097 76 H CA 1.494 57.308 56.048 -0.390 0.000 1.311 76 H CB 0.193 29.689 29.762 -0.443 0.000 1.377 76 H HN 0.427 nan 8.280 nan 0.000 0.504 77 A N 1.150 123.839 122.820 -0.219 0.000 1.930 77 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 77 A C 2.481 179.965 177.584 -0.167 0.000 1.175 77 A CA 1.073 52.972 52.037 -0.230 0.000 0.627 77 A CB -0.385 18.519 19.000 -0.160 0.000 0.815 77 A HN 0.423 nan 8.150 nan 0.000 0.443 78 R N -0.591 119.821 120.500 -0.147 0.000 2.081 78 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 78 R C 1.984 178.205 176.300 -0.133 0.000 1.131 78 R CA 1.576 57.595 56.100 -0.135 0.000 0.960 78 R CB -0.496 29.715 30.300 -0.149 0.000 0.856 78 R HN 0.556 nan 8.270 nan 0.000 0.436 79 I N 0.914 121.400 120.570 -0.140 0.000 2.163 79 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 79 I C 2.250 178.328 176.117 -0.065 0.000 1.085 79 I CA 1.403 62.643 61.300 -0.101 0.000 1.347 79 I CB -0.241 37.720 38.000 -0.065 0.000 1.044 79 I HN 0.148 nan 8.210 nan 0.000 0.408 80 L N 0.289 121.459 121.223 -0.089 0.000 2.046 80 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 80 L C 2.502 179.326 176.870 -0.078 0.000 1.077 80 L CA 1.559 56.345 54.840 -0.090 0.000 0.747 80 L CB -0.596 41.364 42.059 -0.165 0.000 0.896 80 L HN 0.175 nan 8.230 nan 0.000 0.432 81 K N 0.062 120.408 120.400 -0.090 0.000 2.209 81 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 81 K C 1.983 178.550 176.600 -0.055 0.000 1.048 81 K CA 1.206 57.451 56.287 -0.071 0.000 0.940 81 K CB -0.195 32.260 32.500 -0.075 0.000 0.729 81 K HN 0.284 nan 8.250 nan 0.000 0.451 82 A N 0.483 123.269 122.820 -0.057 0.000 2.206 82 A HA 0.141 4.460 4.320 -0.001 0.000 0.211 82 A C 1.418 178.987 177.584 -0.025 0.000 1.158 82 A CA 0.833 52.845 52.037 -0.041 0.000 0.761 82 A CB -0.401 18.570 19.000 -0.049 0.000 0.801 82 A HN 0.403 nan 8.150 nan 0.000 0.473 83 G N -1.008 107.777 108.800 -0.025 0.000 2.160 83 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.251 83 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.251 83 G C 0.017 174.917 174.900 0.000 0.000 1.008 83 G CA 0.311 45.403 45.100 -0.014 0.000 0.724 83 G HN 0.461 nan 8.290 nan 0.000 0.514 84 L N 1.405 122.633 121.223 0.009 0.000 2.331 84 L HA 0.383 4.722 4.340 -0.001 0.000 0.278 84 L C -1.298 175.597 176.870 0.042 0.000 1.106 84 L CA -1.940 52.920 54.840 0.033 0.000 0.824 84 L CB 0.622 42.720 42.059 0.066 0.000 1.142 84 L HN -0.017 nan 8.230 nan 0.000 0.443 85 P HA 0.249 nan 4.420 nan 0.000 0.275 85 P C -0.652 176.694 177.300 0.077 0.000 1.228 85 P CA -0.084 63.047 63.100 0.051 0.000 0.786 85 P CB 0.929 32.654 31.700 0.042 0.000 0.927 86 I N 2.303 122.923 120.570 0.084 0.000 2.354 86 I HA 0.151 4.320 4.170 -0.001 0.000 0.292 86 I C 1.482 177.668 176.117 0.114 0.000 0.989 86 I CA -0.378 60.989 61.300 0.111 0.000 1.188 86 I CB 1.572 39.634 38.000 0.104 0.000 1.342 86 I HN 0.357 nan 8.210 nan 0.000 0.457 87 E N 4.763 125.063 120.200 0.166 0.000 2.170 87 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 87 E C -0.651 176.071 176.600 0.203 0.000 0.981 87 E CA 0.989 57.496 56.400 0.180 0.000 0.830 87 E CB 0.509 30.343 29.700 0.223 0.000 0.775 87 E HN 0.523 nan 8.360 nan 0.000 0.470 88 Y N -0.297 120.019 120.300 0.025 0.000 2.482 88 Y HA 0.394 4.944 4.550 -0.001 0.000 0.334 88 Y C 0.044 175.885 175.900 -0.098 0.000 1.091 88 Y CA 0.296 58.329 58.100 -0.112 0.000 1.027 88 Y CB 1.415 39.647 38.460 -0.381 0.000 1.306 88 Y HN 0.201 nan 8.280 nan 0.000 0.446 89 G N 4.612 112.986 108.800 -0.710 0.000 2.681 89 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.220 89 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.220 89 G C -2.874 171.895 174.900 -0.219 0.000 1.353 89 G CA -0.691 44.103 45.100 -0.510 0.000 0.872 89 G HN 0.658 nan 8.290 nan 0.000 0.557 90 P HA 0.531 nan 4.420 nan 0.000 0.271 90 P C -0.451 176.696 177.300 -0.255 0.000 1.218 90 P CA -0.063 62.938 63.100 -0.164 0.000 0.780 90 P CB 1.660 33.306 31.700 -0.091 0.000 0.901 91 V N 1.757 121.492 119.914 -0.298 0.000 3.048 91 V HA 0.328 4.447 4.120 -0.001 0.000 0.303 91 V C -0.865 175.041 176.094 -0.313 0.000 1.214 91 V CA -0.443 61.674 62.300 -0.305 0.000 0.984 91 V CB 2.600 34.201 31.823 -0.369 0.000 1.054 91 V HN 0.560 nan 8.190 nan 0.000 0.430 92 T N 5.662 120.041 114.554 -0.293 0.000 2.728 92 T HA 0.418 4.767 4.350 -0.001 0.000 0.296 92 T C -0.347 174.134 174.700 -0.365 0.000 0.940 92 T CA -0.293 61.613 62.100 -0.323 0.000 1.013 92 T CB 0.502 69.214 68.868 -0.260 0.000 0.912 92 T HN 0.686 nan 8.240 nan 0.000 0.484 93 E N 1.617 121.489 120.200 -0.547 0.000 2.318 93 E HA 0.353 4.703 4.350 -0.001 0.000 0.265 93 E C 1.152 177.351 176.600 -0.667 0.000 1.069 93 E CA -0.458 55.440 56.400 -0.835 0.000 0.893 93 E CB 1.047 29.640 29.700 -1.844 0.000 1.076 93 E HN 0.627 nan 8.360 nan 0.000 0.414 94 A N 1.693 124.243 122.820 -0.450 0.000 2.070 94 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 94 A C 1.474 179.053 177.584 -0.009 0.000 1.159 94 A CA 1.279 53.241 52.037 -0.125 0.000 0.656 94 A CB -0.800 18.230 19.000 0.050 0.000 0.800 94 A HN 0.747 nan 8.150 nan 0.000 0.453 95 W N -2.108 119.192 121.300 -0.000 0.000 3.345 95 W HA 0.454 5.114 4.660 -0.001 0.000 0.282 95 W C 0.879 177.394 176.519 -0.005 0.000 1.302 95 W CA -0.057 57.288 57.345 0.001 0.000 1.724 95 W CB -0.670 28.797 29.460 0.010 0.000 1.104 95 W HN 0.642 nan 8.180 nan 0.000 0.694 96 G N 0.983 109.679 108.800 -0.173 0.000 2.164 96 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.212 96 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.212 96 G C -0.322 174.496 174.900 -0.138 0.000 1.031 96 G CA -0.196 44.835 45.100 -0.115 0.000 0.730 96 G HN 1.009 nan 8.290 nan 0.000 0.501 97 V N -3.126 116.614 119.914 -0.289 0.000 2.864 97 V HA 0.898 5.017 4.120 -0.001 0.000 0.314 97 V C -0.190 175.709 176.094 -0.325 0.000 1.073 97 V CA -0.920 61.251 62.300 -0.216 0.000 0.956 97 V CB 2.079 33.862 31.823 -0.067 0.000 1.023 97 V HN 0.579 nan 8.190 nan 0.000 0.435 98 Q N 3.028 122.616 119.800 -0.354 0.000 2.293 98 Q HA 0.754 5.093 4.340 -0.001 0.000 0.261 98 Q C -0.583 175.052 176.000 -0.608 0.000 0.960 98 Q CA -0.790 54.674 55.803 -0.564 0.000 0.882 98 Q CB 1.616 29.890 28.738 -0.772 0.000 1.275 98 Q HN 1.014 nan 8.270 nan 0.000 0.445 99 R N 2.336 122.604 120.500 -0.387 0.000 2.734 99 R HA 0.688 5.027 4.340 -0.001 0.000 0.271 99 R C -1.790 174.640 176.300 0.216 0.000 1.021 99 R CA -0.881 55.250 56.100 0.052 0.000 0.893 99 R CB 0.771 31.206 30.300 0.226 0.000 1.244 99 R HN 0.473 nan 8.270 nan 0.000 0.464 100 L N -2.002 119.486 121.223 0.440 0.000 2.424 100 L HA 0.709 5.048 4.340 -0.001 0.000 0.258 100 L C -1.366 175.877 176.870 0.621 0.000 0.995 100 L CA -0.944 54.117 54.840 0.369 0.000 0.821 100 L CB 1.500 43.686 42.059 0.212 0.000 1.383 100 L HN 0.443 nan 8.230 nan 0.000 0.410 101 F N 2.580 122.689 119.950 0.264 0.000 2.450 101 F HA 0.891 5.417 4.527 -0.001 0.000 0.332 101 F C 0.120 176.013 175.800 0.156 0.000 1.093 101 F CA -1.260 56.861 58.000 0.202 0.000 1.003 101 F CB 1.830 40.943 39.000 0.188 0.000 1.151 101 F HN 0.801 nan 8.300 nan 0.000 0.474 102 L N 0.628 122.030 121.223 0.299 0.000 2.491 102 L HA 0.732 5.071 4.340 -0.001 0.000 0.254 102 L C -0.918 176.018 176.870 0.109 0.000 1.048 102 L CA -1.268 53.695 54.840 0.204 0.000 0.855 102 L CB 2.157 44.339 42.059 0.205 0.000 1.466 102 L HN 0.274 nan 8.230 nan 0.000 0.409 103 R N 1.773 122.299 120.500 0.043 0.000 2.410 103 R HA 0.294 4.633 4.340 -0.001 0.000 0.288 103 R C -0.779 175.354 176.300 -0.279 0.000 1.051 103 R CA -0.434 55.621 56.100 -0.073 0.000 1.021 103 R CB 1.131 31.402 30.300 -0.049 0.000 1.032 103 R HN 0.863 nan 8.270 nan 0.000 0.481 104 D N 2.666 122.774 120.400 -0.486 0.000 2.478 104 D HA 0.179 4.818 4.640 -0.001 0.000 0.269 104 D C -1.794 174.153 176.300 -0.589 0.000 1.232 104 D CA -1.927 51.481 54.000 -0.987 0.000 1.059 104 D CB 0.155 40.316 40.800 -1.064 0.000 1.104 104 D HN 0.071 nan 8.370 nan 0.000 0.566 105 P HA 0.016 nan 4.420 nan 0.000 0.228 105 P C 0.142 176.989 177.300 -0.754 0.000 1.151 105 P CA 0.960 63.616 63.100 -0.741 0.000 0.770 105 P CB -0.110 30.997 31.700 -0.989 0.000 0.786 106 F N -2.474 117.421 119.950 -0.093 0.000 2.639 106 F HA 0.451 4.978 4.527 -0.001 0.000 0.302 106 F C 1.689 177.455 175.800 -0.056 0.000 1.097 106 F CA 0.087 58.057 58.000 -0.050 0.000 1.294 106 F CB -0.532 38.450 39.000 -0.029 0.000 1.027 106 F HN -0.085 nan 8.300 nan 0.000 0.550 107 G N 0.287 109.085 108.800 -0.003 0.000 2.148 107 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.254 107 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.254 107 G C 0.413 175.315 174.900 0.005 0.000 0.981 107 G CA -0.273 44.823 45.100 -0.007 0.000 0.670 107 G HN 0.130 nan 8.290 nan 0.000 0.528 108 K N -0.237 120.172 120.400 0.015 0.000 2.237 108 K HA 0.439 4.759 4.320 -0.001 0.000 0.270 108 K C 0.214 176.790 176.600 -0.041 0.000 1.015 108 K CA -0.817 55.472 56.287 0.003 0.000 0.949 108 K CB 1.589 34.114 32.500 0.041 0.000 0.976 108 K HN 0.263 nan 8.250 nan 0.000 0.472 109 L N 4.581 125.776 121.223 -0.047 0.000 2.260 109 L HA 0.250 4.589 4.340 -0.001 0.000 0.289 109 L C -0.777 176.008 176.870 -0.142 0.000 1.057 109 L CA -0.159 54.636 54.840 -0.075 0.000 0.811 109 L CB 0.247 42.259 42.059 -0.078 0.000 1.184 109 L HN 0.337 nan 8.230 nan 0.000 0.429 110 I N 4.683 125.195 120.570 -0.095 0.000 2.354 110 I HA 0.286 4.456 4.170 -0.001 0.000 0.292 110 I C -0.016 176.031 176.117 -0.116 0.000 0.989 110 I CA -0.595 60.675 61.300 -0.049 0.000 1.188 110 I CB 1.080 39.156 38.000 0.126 0.000 1.342 110 I HN 0.594 nan 8.210 nan 0.000 0.457 111 N N 7.704 126.274 118.700 -0.216 0.000 2.462 111 N HA 0.260 4.999 4.740 -0.001 0.000 0.242 111 N C -0.929 174.663 175.510 0.137 0.000 1.010 111 N CA -0.320 52.663 53.050 -0.112 0.000 0.939 111 N CB 0.579 38.904 38.487 -0.270 0.000 1.127 111 N HN 0.298 nan 8.380 nan 0.000 0.509 112 I N 4.870 125.586 120.570 0.243 0.000 2.315 112 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 112 I C 0.001 176.339 176.117 0.367 0.000 1.006 112 I CA -0.769 60.671 61.300 0.233 0.000 1.265 112 I CB 0.136 38.224 38.000 0.147 0.000 1.387 112 I HN 0.508 nan 8.210 nan 0.000 0.475 113 L N 3.953 125.357 121.223 0.300 0.000 2.376 113 L HA 0.919 5.258 4.340 -0.001 0.000 0.258 113 L C -0.450 176.549 176.870 0.215 0.000 1.013 113 L CA -0.457 54.535 54.840 0.254 0.000 0.822 113 L CB 2.210 44.388 42.059 0.198 0.000 1.388 113 L HN 0.410 nan 8.230 nan 0.000 0.413 114 S N -1.064 114.686 115.700 0.084 0.000 2.556 114 S HA 0.736 5.205 4.470 -0.001 0.000 0.271 114 S C -0.050 174.537 174.600 -0.021 0.000 1.135 114 S CA 0.286 58.525 58.200 0.064 0.000 0.858 114 S CB 0.530 63.805 63.200 0.125 0.000 1.114 114 S HN 1.391 nan 8.310 nan 0.000 0.468 115 H N 0.000 119.073 119.070 0.006 0.000 2.539 115 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 115 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 115 H CB 0.000 29.767 29.762 0.008 0.000 1.292 115 H HN 0.000 nan 8.280 nan 0.000 0.496