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 3oar_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.604 176.600 0.007 0.000 1.382 9 E CA 0.000 56.405 56.400 0.008 0.000 0.976 9 E CB 0.000 29.703 29.700 0.006 0.000 0.812 10 L N 3.379 124.605 121.223 0.005 0.000 2.352 10 L HA 0.409 4.749 4.340 0.000 0.000 0.272 10 L C -0.722 176.152 176.870 0.006 0.000 1.109 10 L CA -0.019 54.823 54.840 0.004 0.000 0.952 10 L CB 0.432 42.491 42.059 0.001 0.000 1.314 10 L HN -0.032 nan 8.230 nan 0.000 0.427 11 Q N 3.794 123.599 119.800 0.009 0.000 2.307 11 Q HA 0.114 4.455 4.340 0.000 0.000 0.261 11 Q C -0.442 175.565 176.000 0.010 0.000 1.051 11 Q CA 0.234 56.044 55.803 0.012 0.000 0.911 11 Q CB 0.894 29.642 28.738 0.016 0.000 1.227 11 Q HN 0.551 nan 8.270 nan 0.000 0.418 12 E N 2.968 123.173 120.200 0.008 0.000 2.437 12 E HA 0.152 4.502 4.350 0.000 0.000 0.238 12 E C -1.088 175.516 176.600 0.007 0.000 0.969 12 E CA -0.465 55.938 56.400 0.006 0.000 0.759 12 E CB 0.581 30.281 29.700 0.000 0.000 1.283 12 E HN 0.030 nan 8.360 nan 0.000 0.416 13 K N 3.806 124.213 120.400 0.012 0.000 2.307 13 K HA 0.279 4.600 4.320 0.000 0.000 0.263 13 K C -1.047 175.562 176.600 0.015 0.000 0.973 13 K CA -1.068 55.226 56.287 0.013 0.000 0.846 13 K CB 1.143 33.652 32.500 0.015 0.000 1.100 13 K HN 0.497 nan 8.250 nan 0.000 0.438 14 L N 6.248 127.475 121.223 0.007 0.000 2.313 14 L HA 0.289 4.629 4.340 0.000 0.000 0.282 14 L C 0.715 177.591 176.870 0.010 0.000 1.092 14 L CA 0.531 55.374 54.840 0.005 0.000 0.831 14 L CB 0.261 42.317 42.059 -0.005 0.000 1.159 14 L HN 0.731 nan 8.230 nan 0.000 0.442 15 I N 3.920 124.500 120.570 0.017 0.000 2.499 15 I HA 0.299 4.469 4.170 0.000 0.000 0.243 15 I C 0.785 176.913 176.117 0.018 0.000 1.085 15 I CA 0.705 62.017 61.300 0.020 0.000 1.422 15 I CB -0.029 37.989 38.000 0.030 0.000 1.165 15 I HN 0.756 nan 8.210 nan 0.000 0.440 16 A N 0.151 122.982 122.820 0.018 0.000 2.574 16 A HA 0.640 4.960 4.320 0.000 0.000 0.297 16 A C -1.446 176.144 177.584 0.011 0.000 1.062 16 A CA -0.326 51.724 52.037 0.022 0.000 0.686 16 A CB 2.166 21.188 19.000 0.037 0.000 1.285 16 A HN -0.066 nan 8.150 nan 0.000 0.403 17 V N 3.596 123.527 119.914 0.028 0.000 2.568 17 V HA 0.524 4.644 4.120 0.000 0.000 0.276 17 V C -1.518 174.632 176.094 0.094 0.000 1.002 17 V CA -0.591 61.736 62.300 0.044 0.000 0.879 17 V CB 1.000 32.846 31.823 0.037 0.000 1.040 17 V HN 1.153 nan 8.190 nan 0.000 0.457 18 N N 4.706 123.462 118.700 0.093 0.000 2.525 18 N HA 0.561 5.301 4.740 0.000 0.000 0.288 18 N C -0.600 174.955 175.510 0.075 0.000 1.242 18 N CA -0.976 52.130 53.050 0.094 0.000 0.905 18 N CB 1.118 39.642 38.487 0.061 0.000 1.258 18 N HN 0.627 nan 8.380 nan 0.000 0.551 19 R N 0.871 121.355 120.500 -0.027 0.000 2.371 19 R HA 0.406 4.746 4.340 0.000 0.000 0.312 19 R C -0.404 175.761 176.300 -0.224 0.000 0.980 19 R CA -0.652 55.279 56.100 -0.281 0.000 0.867 19 R CB 0.357 30.354 30.300 -0.505 0.000 1.163 19 R HN 0.603 nan 8.270 nan 0.000 0.492 20 V N 0.835 120.644 119.914 -0.176 0.000 3.556 20 V HA 0.647 4.767 4.120 0.000 0.000 0.292 20 V C -0.151 175.867 176.094 -0.127 0.000 1.030 20 V CA -0.458 61.782 62.300 -0.100 0.000 1.009 20 V CB 1.567 33.373 31.823 -0.028 0.000 1.242 20 V HN 0.668 nan 8.190 nan 0.000 0.431 21 S N 0.018 115.669 115.700 -0.083 0.000 2.546 21 S HA 0.628 5.098 4.470 0.000 0.000 0.274 21 S C -1.064 173.500 174.600 -0.059 0.000 1.121 21 S CA -0.808 57.336 58.200 -0.093 0.000 0.887 21 S CB 1.515 64.651 63.200 -0.106 0.000 1.094 21 S HN 1.196 nan 8.310 nan 0.000 0.474 22 K N 2.629 122.993 120.400 -0.060 0.000 2.535 22 K HA 0.546 4.866 4.320 0.000 0.000 0.250 22 K C -1.271 175.299 176.600 -0.050 0.000 0.948 22 K CA -0.417 55.847 56.287 -0.037 0.000 0.796 22 K CB 1.633 34.125 32.500 -0.013 0.000 1.216 22 K HN 0.629 nan 8.250 nan 0.000 0.432 23 T N 2.467 116.995 114.554 -0.043 0.000 2.902 23 T HA 0.544 4.894 4.350 0.000 0.000 0.283 23 T C -0.265 174.416 174.700 -0.031 0.000 1.009 23 T CA -0.645 61.426 62.100 -0.049 0.000 1.051 23 T CB 1.439 70.280 68.868 -0.046 0.000 0.999 23 T HN 0.517 nan 8.240 nan 0.000 0.474 24 V N 0.486 120.381 119.914 -0.031 0.000 3.165 24 V HA 0.573 4.693 4.120 0.000 0.000 0.309 24 V C 1.171 177.255 176.094 -0.016 0.000 1.267 24 V CA -1.131 61.158 62.300 -0.017 0.000 1.067 24 V CB 1.826 33.645 31.823 -0.008 0.000 1.082 24 V HN 0.809 nan 8.190 nan 0.000 0.451 25 K N 0.248 120.643 120.400 -0.008 0.000 2.211 25 K HA 0.046 4.366 4.320 0.000 0.000 0.204 25 K C 1.470 178.067 176.600 -0.007 0.000 1.047 25 K CA 2.143 58.426 56.287 -0.006 0.000 0.935 25 K CB -0.642 31.857 32.500 -0.002 0.000 0.728 25 K HN 1.026 nan 8.250 nan 0.000 0.452 26 G N 0.142 108.939 108.800 -0.005 0.000 2.603 26 G HA2 0.377 4.337 3.960 0.000 0.000 0.214 26 G HA3 0.377 4.337 3.960 0.000 0.000 0.214 26 G C 0.497 175.388 174.900 -0.015 0.000 1.140 26 G CA 0.212 45.311 45.100 -0.003 0.000 0.800 26 G HN 0.697 nan 8.290 nan 0.000 0.533 27 G N -0.744 108.037 108.800 -0.031 0.000 2.334 27 G HA2 0.204 4.164 3.960 0.000 0.000 0.249 27 G HA3 0.204 4.164 3.960 0.000 0.000 0.249 27 G C -0.980 173.868 174.900 -0.087 0.000 1.327 27 G CA -0.511 44.556 45.100 -0.056 0.000 0.979 27 G HN 0.349 nan 8.290 nan 0.000 0.471 28 R N -0.160 120.257 120.500 -0.139 0.000 2.615 28 R HA 0.651 4.991 4.340 0.000 0.000 0.270 28 R C 0.284 176.416 176.300 -0.280 0.000 1.081 28 R CA -0.423 55.562 56.100 -0.192 0.000 1.154 28 R CB 0.631 30.798 30.300 -0.222 0.000 1.063 28 R HN 0.512 nan 8.270 nan 0.000 0.519 29 I N 0.566 120.986 120.570 -0.249 0.000 4.411 29 I HA 0.191 4.362 4.170 0.000 0.000 0.208 29 I C 0.173 175.991 176.117 -0.498 0.000 1.580 29 I CA -0.244 60.919 61.300 -0.229 0.000 0.988 29 I CB 0.454 38.435 38.000 -0.031 0.000 1.771 29 I HN 0.646 nan 8.210 nan 0.000 0.768 30 F N -0.344 119.580 119.950 -0.042 0.000 1.939 30 F HA 0.196 4.723 4.527 0.000 0.000 0.225 30 F C 0.335 176.009 175.800 -0.210 0.000 1.213 30 F CA 0.450 58.394 58.000 -0.093 0.000 1.303 30 F CB -0.693 38.320 39.000 0.022 0.000 1.808 30 F HN 0.350 nan 8.300 nan 0.000 0.329 31 S N 1.172 116.965 115.700 0.154 0.000 3.449 31 S HA -0.221 4.249 4.470 0.000 0.000 0.857 31 S C -0.928 173.567 174.600 -0.174 0.000 1.187 31 S CA -0.316 57.928 58.200 0.074 0.000 0.927 31 S CB -1.870 61.363 63.200 0.055 0.000 0.661 31 S HN 0.249 nan 8.310 nan 0.000 0.275 32 F N 0.362 120.350 119.950 0.062 0.000 2.631 32 F HA 0.830 5.357 4.527 0.000 0.000 0.328 32 F C 0.798 176.603 175.800 0.009 0.000 1.067 32 F CA -0.599 57.423 58.000 0.036 0.000 0.969 32 F CB 2.655 41.667 39.000 0.020 0.000 1.332 32 F HN 0.752 nan 8.300 nan 0.000 0.490 33 T N 1.041 115.695 114.554 0.167 0.000 2.991 33 T HA 0.748 5.098 4.350 0.000 0.000 0.303 33 T C -1.602 173.036 174.700 -0.103 0.000 1.015 33 T CA -0.439 61.656 62.100 -0.009 0.000 1.007 33 T CB 0.949 69.837 68.868 0.034 0.000 1.034 33 T HN 0.822 nan 8.240 nan 0.000 0.446 34 A N 4.672 127.346 122.820 -0.243 0.000 2.365 34 A HA 0.844 5.164 4.320 0.000 0.000 0.318 34 A C -1.313 176.089 177.584 -0.303 0.000 1.091 34 A CA -0.726 51.195 52.037 -0.194 0.000 0.763 34 A CB 1.355 20.294 19.000 -0.102 0.000 1.248 34 A HN 0.738 nan 8.150 nan 0.000 0.442 35 L N 3.005 124.138 121.223 -0.150 0.000 2.333 35 L HA 0.829 5.169 4.340 0.000 0.000 0.280 35 L C -0.320 176.566 176.870 0.026 0.000 1.004 35 L CA 0.161 54.972 54.840 -0.047 0.000 0.820 35 L CB 1.538 43.633 42.059 0.059 0.000 1.247 35 L HN 1.095 nan 8.230 nan 0.000 0.416 36 T N 2.095 116.695 114.554 0.076 0.000 2.816 36 T HA 0.791 5.141 4.350 0.000 0.000 0.299 36 T C -0.883 173.890 174.700 0.121 0.000 1.230 36 T CA -0.556 61.584 62.100 0.067 0.000 1.007 36 T CB 2.093 70.971 68.868 0.018 0.000 1.289 36 T HN 0.317 nan 8.240 nan 0.000 0.508 37 V N 0.334 120.299 119.914 0.085 0.000 3.141 37 V HA 0.811 4.931 4.120 0.000 0.000 0.312 37 V C 0.010 176.134 176.094 0.050 0.000 1.157 37 V CA -0.649 61.709 62.300 0.097 0.000 1.041 37 V CB 1.650 33.524 31.823 0.085 0.000 1.071 37 V HN 1.005 nan 8.190 nan 0.000 0.441 38 V N -0.745 119.197 119.914 0.047 0.000 5.945 38 V HA 0.947 5.067 4.120 0.000 0.000 0.105 38 V C 0.539 176.646 176.094 0.022 0.000 1.019 38 V CA 0.239 62.553 62.300 0.024 0.000 1.291 38 V CB 0.335 32.166 31.823 0.012 0.000 2.431 38 V HN 1.665 nan 8.190 nan 0.000 0.328 39 G N 1.613 110.424 108.800 0.018 0.000 2.721 39 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 39 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 39 G C -0.216 174.689 174.900 0.008 0.000 1.236 39 G CA 0.266 45.373 45.100 0.012 0.000 0.786 39 G HN 0.819 nan 8.290 nan 0.000 0.616 40 D N 0.374 120.777 120.400 0.005 0.000 2.191 40 D HA 0.391 5.031 4.640 0.000 0.000 0.221 40 D C 1.857 178.162 176.300 0.009 0.000 1.006 40 D CA 1.921 55.925 54.000 0.006 0.000 0.910 40 D CB -0.514 40.288 40.800 0.004 0.000 1.031 40 D HN 2.073 nan 8.370 nan 0.000 0.447 41 G N -1.001 107.801 108.800 0.004 0.000 3.658 41 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 41 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 41 G C 0.746 175.646 174.900 0.001 0.000 0.917 41 G CA 0.014 45.118 45.100 0.007 0.000 0.865 41 G HN 0.209 nan 8.290 nan 0.000 0.652 42 N N 0.698 119.397 118.700 -0.001 0.000 2.356 42 N HA 0.328 5.068 4.740 0.000 0.000 0.178 42 N C 1.471 176.974 175.510 -0.012 0.000 1.075 42 N CA 1.365 54.414 53.050 -0.002 0.000 0.889 42 N CB 0.823 39.312 38.487 0.003 0.000 0.999 42 N HN 1.026 nan 8.380 nan 0.000 0.464 43 G N 0.250 109.040 108.800 -0.016 0.000 2.542 43 G HA2 -0.065 3.895 3.960 0.000 0.000 0.223 43 G HA3 -0.065 3.895 3.960 0.000 0.000 0.223 43 G C -0.381 174.512 174.900 -0.013 0.000 1.041 43 G CA -0.697 44.391 45.100 -0.020 0.000 0.928 43 G HN 0.079 nan 8.290 nan 0.000 0.558 44 R N -0.618 119.877 120.500 -0.008 0.000 2.621 44 R HA 0.794 5.134 4.340 0.000 0.000 0.284 44 R C -1.477 174.825 176.300 0.004 0.000 0.998 44 R CA -0.787 55.313 56.100 -0.000 0.000 0.895 44 R CB 3.073 33.375 30.300 0.003 0.000 1.195 44 R HN 0.394 nan 8.270 nan 0.000 0.450 45 V N 0.850 120.773 119.914 0.014 0.000 3.120 45 V HA 0.915 5.035 4.120 0.000 0.000 0.303 45 V C -1.358 174.766 176.094 0.051 0.000 1.238 45 V CA -0.310 62.005 62.300 0.026 0.000 1.008 45 V CB 2.369 34.204 31.823 0.021 0.000 1.064 45 V HN 0.893 nan 8.190 nan 0.000 0.434 46 G N 3.131 111.972 108.800 0.069 0.000 2.704 46 G HA2 0.764 4.724 3.960 0.000 0.000 0.293 46 G HA3 0.764 4.724 3.960 0.000 0.000 0.293 46 G C -1.641 173.353 174.900 0.157 0.000 1.421 46 G CA -0.300 44.860 45.100 0.100 0.000 0.870 46 G HN 1.505 nan 8.290 nan 0.000 0.492 47 F N -0.397 119.552 119.950 -0.001 0.000 2.611 47 F HA 0.927 5.454 4.527 0.000 0.000 0.324 47 F C -0.006 175.805 175.800 0.019 0.000 1.061 47 F CA -1.567 56.436 58.000 0.006 0.000 0.954 47 F CB 2.244 41.247 39.000 0.005 0.000 1.301 47 F HN 0.806 nan 8.300 nan 0.000 0.482 48 G N 1.255 109.947 108.800 -0.179 0.000 2.719 48 G HA2 0.405 4.365 3.960 0.000 0.000 0.284 48 G HA3 0.405 4.365 3.960 0.000 0.000 0.284 48 G C -2.681 172.204 174.900 -0.025 0.000 1.488 48 G CA -0.667 44.270 45.100 -0.273 0.000 1.139 48 G HN 0.881 nan 8.290 nan 0.000 0.552 49 Y N 2.389 122.622 120.300 -0.110 0.000 2.350 49 Y HA 0.599 5.150 4.550 0.000 0.000 0.340 49 Y C 0.606 176.506 175.900 0.000 0.000 1.006 49 Y CA 0.244 58.364 58.100 0.033 0.000 1.166 49 Y CB 1.480 40.001 38.460 0.101 0.000 1.168 49 Y HN 0.674 nan 8.280 nan 0.000 0.502 50 G N 5.369 114.003 108.800 -0.277 0.000 2.642 50 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 50 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 50 G C -2.083 172.726 174.900 -0.152 0.000 1.341 50 G CA -1.042 43.993 45.100 -0.109 0.000 0.916 50 G HN 0.549 nan 8.290 nan 0.000 0.474 51 K N -0.492 119.901 120.400 -0.011 0.000 2.583 51 K HA 0.663 4.983 4.320 0.000 0.000 0.260 51 K C -1.539 175.100 176.600 0.066 0.000 0.931 51 K CA -0.325 55.984 56.287 0.037 0.000 0.849 51 K CB 1.619 34.183 32.500 0.108 0.000 1.347 51 K HN 1.474 nan 8.250 nan 0.000 0.425 52 A N 2.831 125.705 122.820 0.091 0.000 2.515 52 A HA 0.520 4.840 4.320 0.000 0.000 0.299 52 A C -0.263 177.413 177.584 0.152 0.000 1.179 52 A CA -0.711 51.380 52.037 0.091 0.000 0.656 52 A CB 1.145 20.174 19.000 0.047 0.000 1.306 52 A HN 0.767 nan 8.150 nan 0.000 0.459 53 R N 0.230 120.806 120.500 0.126 0.000 2.236 53 R HA 0.083 4.423 4.340 0.000 0.000 0.208 53 R C 0.128 176.541 176.300 0.188 0.000 1.036 53 R CA 1.415 57.623 56.100 0.180 0.000 1.001 53 R CB 0.081 30.441 30.300 0.099 0.000 0.896 53 R HN 0.766 nan 8.270 nan 0.000 0.464 54 E N -0.554 119.671 120.200 0.042 0.000 2.288 54 E HA 0.169 4.519 4.350 0.000 0.000 0.268 54 E C 0.340 176.809 176.600 -0.219 0.000 0.885 54 E CA -0.612 55.703 56.400 -0.142 0.000 0.767 54 E CB 1.940 31.565 29.700 -0.125 0.000 1.220 54 E HN -0.254 nan 8.360 nan 0.000 0.427 55 V N 1.420 121.059 119.914 -0.459 0.000 2.343 55 V HA -0.138 3.982 4.120 0.000 0.000 0.247 55 V C -0.775 175.216 176.094 -0.173 0.000 1.051 55 V CA 1.898 63.972 62.300 -0.377 0.000 1.036 55 V CB -1.603 29.933 31.823 -0.479 0.000 0.654 55 V HN 0.712 nan 8.190 nan 0.000 0.451 56 P HA -0.102 nan 4.420 nan 0.000 0.214 56 P C 1.796 179.055 177.300 -0.069 0.000 1.162 56 P CA 2.131 65.174 63.100 -0.095 0.000 0.871 56 P CB -0.100 31.547 31.700 -0.088 0.000 0.783 57 A N 0.902 123.684 122.820 -0.064 0.000 1.892 57 A HA -0.199 4.121 4.320 0.000 0.000 0.218 57 A C 2.548 180.112 177.584 -0.033 0.000 1.188 57 A CA 2.846 54.859 52.037 -0.041 0.000 0.631 57 A CB -1.704 17.277 19.000 -0.032 0.000 0.822 57 A HN 0.253 nan 8.150 nan 0.000 0.447 58 A N -0.246 122.556 122.820 -0.031 0.000 1.873 58 A HA -0.167 4.153 4.320 0.000 0.000 0.218 58 A C 2.193 179.749 177.584 -0.048 0.000 1.193 58 A CA 1.884 53.908 52.037 -0.022 0.000 0.629 58 A CB -0.672 18.333 19.000 0.008 0.000 0.826 58 A HN 0.989 nan 8.150 nan 0.000 0.447 59 I N -1.125 119.412 120.570 -0.054 0.000 2.676 59 I HA -0.189 3.981 4.170 0.000 0.000 0.259 59 I C 2.268 178.357 176.117 -0.046 0.000 1.194 59 I CA 1.980 63.247 61.300 -0.056 0.000 1.473 59 I CB -0.139 37.830 38.000 -0.052 0.000 1.096 59 I HN 0.410 nan 8.210 nan 0.000 0.443 60 Q N 1.522 121.297 119.800 -0.042 0.000 1.993 60 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 60 Q C 2.100 178.080 176.000 -0.033 0.000 0.984 60 Q CA 2.165 57.947 55.803 -0.034 0.000 0.837 60 Q CB -0.276 28.444 28.738 -0.031 0.000 0.902 60 Q HN 0.475 nan 8.270 nan 0.000 0.423 61 K N 0.013 120.394 120.400 -0.032 0.000 2.059 61 K HA -0.220 4.100 4.320 0.000 0.000 0.212 61 K C 2.080 178.657 176.600 -0.039 0.000 1.050 61 K CA 1.364 57.634 56.287 -0.028 0.000 0.927 61 K CB -0.520 31.969 32.500 -0.018 0.000 0.714 61 K HN 0.316 nan 8.250 nan 0.000 0.447 62 A N 1.891 124.678 122.820 -0.054 0.000 1.869 62 A HA -0.252 4.069 4.320 0.000 0.000 0.218 62 A C 2.223 179.775 177.584 -0.053 0.000 1.203 62 A CA 2.028 54.026 52.037 -0.065 0.000 0.638 62 A CB -0.509 18.443 19.000 -0.080 0.000 0.831 62 A HN 0.150 nan 8.150 nan 0.000 0.450 63 M N -0.856 118.719 119.600 -0.041 0.000 2.082 63 M HA -0.158 4.323 4.480 0.000 0.000 0.258 63 M C 2.013 178.290 176.300 -0.038 0.000 1.071 63 M CA 1.708 56.988 55.300 -0.033 0.000 1.103 63 M CB -1.702 30.883 32.600 -0.026 0.000 1.307 63 M HN 0.429 nan 8.290 nan 0.000 0.409 64 E N 0.245 120.424 120.200 -0.035 0.000 2.147 64 E HA -0.227 4.123 4.350 0.000 0.000 0.199 64 E C 1.971 178.546 176.600 -0.042 0.000 1.005 64 E CA 1.417 57.797 56.400 -0.033 0.000 0.810 64 E CB -0.147 29.537 29.700 -0.027 0.000 0.736 64 E HN 0.242 nan 8.360 nan 0.000 0.460 65 K N -0.329 120.038 120.400 -0.056 0.000 2.284 65 K HA 0.186 4.506 4.320 0.000 0.000 0.198 65 K C 1.625 178.158 176.600 -0.111 0.000 1.048 65 K CA 0.882 57.124 56.287 -0.076 0.000 0.987 65 K CB -0.127 32.327 32.500 -0.078 0.000 0.800 65 K HN 0.036 nan 8.250 nan 0.000 0.486 66 A N 0.480 123.235 122.820 -0.109 0.000 1.897 66 A HA -0.080 4.240 4.320 0.000 0.000 0.215 66 A C 2.129 179.673 177.584 -0.067 0.000 1.181 66 A CA 1.433 53.401 52.037 -0.116 0.000 0.620 66 A CB -0.449 18.508 19.000 -0.072 0.000 0.821 66 A HN 0.264 nan 8.150 nan 0.000 0.443 67 R N 0.166 120.639 120.500 -0.046 0.000 2.119 67 R HA -0.151 4.189 4.340 0.000 0.000 0.246 67 R C 1.764 178.045 176.300 -0.031 0.000 1.146 67 R CA 1.757 57.839 56.100 -0.030 0.000 0.962 67 R CB -0.316 29.969 30.300 -0.025 0.000 0.863 67 R HN 0.630 nan 8.270 nan 0.000 0.442 68 R N 1.068 121.543 120.500 -0.042 0.000 2.234 68 R HA 0.009 4.349 4.340 0.000 0.000 0.102 68 R C 0.034 176.308 176.300 -0.043 0.000 0.560 68 R CA 0.163 56.240 56.100 -0.039 0.000 1.847 68 R CB -0.678 29.596 30.300 -0.043 0.000 0.534 68 R HN 0.408 nan 8.270 nan 0.000 0.684 69 N N 1.793 120.466 118.700 -0.045 0.000 3.044 69 N HA -0.214 4.526 4.740 0.000 0.000 0.308 69 N C -0.710 174.786 175.510 -0.023 0.000 1.097 69 N CA 0.925 53.952 53.050 -0.039 0.000 0.828 69 N CB -0.303 38.145 38.487 -0.065 0.000 0.968 69 N HN 0.290 nan 8.380 nan 0.000 0.623 70 M N 1.488 121.084 119.600 -0.005 0.000 2.478 70 M HA 0.434 4.914 4.480 0.000 0.000 0.327 70 M C 0.255 176.567 176.300 0.019 0.000 1.187 70 M CA -1.010 54.296 55.300 0.009 0.000 1.022 70 M CB 1.428 34.031 32.600 0.005 0.000 1.629 70 M HN 0.313 nan 8.290 nan 0.000 0.461 71 I N 2.257 122.844 120.570 0.029 0.000 2.562 71 I HA 0.318 4.488 4.170 0.000 0.000 0.301 71 I C -0.209 175.918 176.117 0.017 0.000 1.003 71 I CA -0.335 60.982 61.300 0.027 0.000 1.127 71 I CB 1.320 39.344 38.000 0.039 0.000 1.304 71 I HN 0.550 nan 8.210 nan 0.000 0.446 72 N N 5.654 124.362 118.700 0.013 0.000 2.419 72 N HA 0.383 5.123 4.740 0.000 0.000 0.264 72 N C -1.394 174.119 175.510 0.005 0.000 1.031 72 N CA -0.144 52.910 53.050 0.008 0.000 0.951 72 N CB 1.003 39.495 38.487 0.008 0.000 1.101 72 N HN 0.297 nan 8.380 nan 0.000 0.488 73 V N 2.036 121.949 119.914 -0.001 0.000 2.581 73 V HA 0.641 4.761 4.120 0.000 0.000 0.303 73 V C 0.811 176.898 176.094 -0.010 0.000 1.041 73 V CA -1.168 61.127 62.300 -0.008 0.000 0.907 73 V CB 1.229 33.040 31.823 -0.020 0.000 0.994 73 V HN 0.756 nan 8.190 nan 0.000 0.442 74 A N 4.366 127.181 122.820 -0.008 0.000 2.325 74 A HA 0.755 5.076 4.320 0.000 0.000 0.260 74 A C -0.450 177.123 177.584 -0.019 0.000 1.133 74 A CA -0.077 51.956 52.037 -0.006 0.000 0.801 74 A CB 0.368 19.372 19.000 0.007 0.000 1.092 74 A HN 0.911 nan 8.150 nan 0.000 0.504 75 L N 0.245 121.459 121.223 -0.014 0.000 4.183 75 L HA 0.196 4.536 4.340 0.000 0.000 0.258 75 L C -1.445 175.418 176.870 -0.011 0.000 1.023 75 L CA -0.120 54.707 54.840 -0.023 0.000 1.100 75 L CB 0.398 42.440 42.059 -0.030 0.000 1.868 75 L HN 1.070 nan 8.230 nan 0.000 0.511 76 N N 3.077 121.771 118.700 -0.010 0.000 2.229 76 N HA 0.479 5.219 4.740 0.000 0.000 0.298 76 N C 0.519 176.028 175.510 -0.002 0.000 1.114 76 N CA -0.562 52.488 53.050 -0.001 0.000 0.776 76 N CB 1.632 40.124 38.487 0.008 0.000 1.501 76 N HN 0.681 nan 8.380 nan 0.000 0.474 77 N N 0.729 119.432 118.700 0.004 0.000 2.900 77 N HA -0.191 4.549 4.740 0.000 0.000 0.240 77 N C 0.505 176.022 175.510 0.011 0.000 0.953 77 N CA 1.758 54.813 53.050 0.008 0.000 0.950 77 N CB -1.053 37.438 38.487 0.008 0.000 1.102 77 N HN 1.031 nan 8.380 nan 0.000 0.593 78 G N -2.129 106.672 108.800 0.003 0.000 2.143 78 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 78 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 78 G C 0.124 175.010 174.900 -0.025 0.000 0.991 78 G CA 1.439 46.539 45.100 0.000 0.000 0.689 78 G HN 0.844 nan 8.290 nan 0.000 0.522 79 T N -1.141 113.396 114.554 -0.028 0.000 2.905 79 T HA 0.615 4.966 4.350 0.000 0.000 0.283 79 T C 1.107 175.769 174.700 -0.063 0.000 1.031 79 T CA -0.403 61.673 62.100 -0.041 0.000 1.002 79 T CB 1.070 69.926 68.868 -0.021 0.000 1.200 79 T HN 0.247 nan 8.240 nan 0.000 0.560 80 L N 1.675 122.851 121.223 -0.079 0.000 2.627 80 L HA 0.155 4.495 4.340 0.000 0.000 0.233 80 L C 1.181 177.975 176.870 -0.128 0.000 1.144 80 L CA 1.235 56.005 54.840 -0.117 0.000 0.892 80 L CB -1.201 40.771 42.059 -0.145 0.000 1.039 80 L HN 0.978 nan 8.230 nan 0.000 0.442 81 Q N 0.303 120.062 119.800 -0.068 0.000 1.628 81 Q HA -0.316 4.024 4.340 0.000 0.000 0.315 81 Q C 0.076 176.079 176.000 0.005 0.000 0.872 81 Q CA 2.146 57.935 55.803 -0.023 0.000 0.951 81 Q CB -0.808 27.918 28.738 -0.020 0.000 2.533 81 Q HN 0.800 nan 8.270 nan 0.000 0.613 82 H N 0.610 119.666 119.070 -0.024 0.000 2.670 82 H HA 0.754 5.310 4.556 0.000 0.000 0.361 82 H C -2.593 172.713 175.328 -0.036 0.000 1.169 82 H CA -1.904 54.135 56.048 -0.015 0.000 1.198 82 H CB 1.335 31.098 29.762 0.000 0.000 1.700 82 H HN 0.318 nan 8.280 nan 0.000 0.542 83 P HA 0.085 nan 4.420 nan 0.000 0.268 83 P C -0.736 176.545 177.300 -0.032 0.000 1.204 83 P CA -0.089 62.984 63.100 -0.045 0.000 0.768 83 P CB 1.307 33.102 31.700 0.158 0.000 0.842 84 V N 2.861 122.627 119.914 -0.246 0.000 3.114 84 V HA 0.529 4.650 4.120 0.000 0.000 0.308 84 V C -0.858 175.200 176.094 -0.061 0.000 1.168 84 V CA -0.876 61.364 62.300 -0.100 0.000 1.015 84 V CB 2.801 34.503 31.823 -0.202 0.000 1.050 84 V HN 0.572 nan 8.190 nan 0.000 0.433 85 K N 1.804 122.261 120.400 0.096 0.000 2.422 85 K HA 0.808 5.128 4.320 0.000 0.000 0.251 85 K C -0.583 176.073 176.600 0.092 0.000 0.933 85 K CA -0.180 56.202 56.287 0.159 0.000 0.798 85 K CB 2.093 34.750 32.500 0.262 0.000 1.238 85 K HN 0.987 nan 8.250 nan 0.000 0.428 86 G N 0.922 109.772 108.800 0.083 0.000 2.658 86 G HA2 0.710 4.670 3.960 0.000 0.000 0.292 86 G HA3 0.710 4.670 3.960 0.000 0.000 0.292 86 G C -1.337 173.607 174.900 0.074 0.000 1.320 86 G CA -0.712 44.424 45.100 0.059 0.000 0.933 86 G HN 0.492 nan 8.290 nan 0.000 0.476 87 V N -1.785 118.172 119.914 0.071 0.000 3.048 87 V HA 0.774 4.894 4.120 0.000 0.000 0.303 87 V C -1.265 174.903 176.094 0.123 0.000 1.214 87 V CA -0.993 61.353 62.300 0.078 0.000 0.984 87 V CB 1.919 33.774 31.823 0.052 0.000 1.054 87 V HN 1.145 nan 8.190 nan 0.000 0.430 88 H N 2.650 121.719 119.070 -0.002 0.000 3.235 88 H HA 0.382 4.938 4.556 0.000 0.000 0.324 88 H C 0.527 175.850 175.328 -0.009 0.000 1.059 88 H CA 0.807 56.848 56.048 -0.011 0.000 1.497 88 H CB 2.076 31.819 29.762 -0.032 0.000 1.986 88 H HN 1.535 nan 8.280 nan 0.000 0.444 89 T N 1.829 116.161 114.554 -0.370 0.000 13.618 89 T HA -0.372 3.978 4.350 0.000 0.000 0.415 89 T C 1.714 176.384 174.700 -0.051 0.000 1.445 89 T CA 2.949 64.920 62.100 -0.214 0.000 2.324 89 T CB -1.627 67.100 68.868 -0.235 0.000 2.756 89 T HN 0.876 nan 8.240 nan 0.000 0.458 90 G N 1.651 110.454 108.800 0.003 0.000 2.628 90 G HA2 0.028 3.988 3.960 0.000 0.000 0.217 90 G HA3 0.028 3.988 3.960 0.000 0.000 0.217 90 G C 1.070 175.995 174.900 0.041 0.000 1.240 90 G CA 1.526 46.642 45.100 0.027 0.000 0.792 90 G HN 1.310 nan 8.290 nan 0.000 0.593 91 S N -0.191 115.546 115.700 0.062 0.000 2.585 91 S HA 0.623 5.093 4.470 0.000 0.000 0.277 91 S C -0.319 174.329 174.600 0.080 0.000 1.241 91 S CA -0.688 57.553 58.200 0.069 0.000 1.041 91 S CB 0.672 63.907 63.200 0.058 0.000 0.987 91 S HN 0.402 nan 8.310 nan 0.000 0.512 92 R N 1.791 122.355 120.500 0.107 0.000 2.476 92 R HA 0.595 4.935 4.340 0.000 0.000 0.305 92 R C -1.167 175.248 176.300 0.190 0.000 0.965 92 R CA -0.862 55.317 56.100 0.132 0.000 0.867 92 R CB 1.478 31.852 30.300 0.122 0.000 1.176 92 R HN 0.407 nan 8.270 nan 0.000 0.447 93 V N -0.083 119.928 119.914 0.161 0.000 2.604 93 V HA 0.701 4.821 4.120 0.000 0.000 0.305 93 V C -0.978 175.238 176.094 0.204 0.000 1.043 93 V CA -0.983 61.404 62.300 0.144 0.000 0.888 93 V CB 1.616 33.469 31.823 0.051 0.000 0.995 93 V HN 0.712 nan 8.190 nan 0.000 0.429 94 F N 6.707 126.692 119.950 0.057 0.000 2.507 94 F HA 0.904 5.431 4.527 0.000 0.000 0.325 94 F C -0.477 175.325 175.800 0.005 0.000 1.116 94 F CA -0.855 57.182 58.000 0.063 0.000 0.930 94 F CB 2.028 41.120 39.000 0.154 0.000 1.146 94 F HN 0.779 nan 8.300 nan 0.000 0.447 95 M N 5.085 124.135 119.600 -0.916 0.000 2.619 95 M HA 0.555 5.035 4.480 0.000 0.000 0.297 95 M C -1.703 174.052 176.300 -0.908 0.000 1.229 95 M CA -0.954 53.908 55.300 -0.729 0.000 0.860 95 M CB 2.343 34.732 32.600 -0.352 0.000 1.741 95 M HN 0.537 nan 8.290 nan 0.000 0.462 96 Q N 2.175 121.680 119.800 -0.492 0.000 2.315 96 Q HA 0.502 4.842 4.340 0.000 0.000 0.273 96 Q C -2.826 173.082 176.000 -0.154 0.000 1.053 96 Q CA -1.477 54.148 55.803 -0.297 0.000 0.817 96 Q CB 3.604 32.266 28.738 -0.126 0.000 1.326 96 Q HN 0.417 nan 8.270 nan 0.000 0.423 97 P HA 0.154 nan 4.420 nan 0.000 0.273 97 P C -0.902 176.379 177.300 -0.032 0.000 1.319 97 P CA 0.053 63.110 63.100 -0.072 0.000 0.885 97 P CB 0.154 31.821 31.700 -0.055 0.000 1.015 98 A N 3.684 126.486 122.820 -0.029 0.000 2.363 98 A HA 0.286 4.606 4.320 0.000 0.000 0.270 98 A C 0.764 178.349 177.584 0.002 0.000 1.121 98 A CA -0.256 51.777 52.037 -0.006 0.000 0.800 98 A CB 0.051 19.048 19.000 -0.004 0.000 1.052 98 A HN 0.447 nan 8.150 nan 0.000 0.493 99 S N 1.130 116.836 115.700 0.009 0.000 2.552 99 S HA 0.141 4.611 4.470 0.000 0.000 0.289 99 S C 0.552 175.161 174.600 0.015 0.000 1.304 99 S CA -0.223 57.985 58.200 0.012 0.000 1.063 99 S CB -0.143 63.065 63.200 0.014 0.000 0.848 99 S HN 0.735 nan 8.310 nan 0.000 0.499 100 E N 1.633 121.843 120.200 0.017 0.000 2.556 100 E HA 0.175 4.525 4.350 0.000 0.000 0.273 100 E C 1.385 177.996 176.600 0.020 0.000 1.123 100 E CA 1.523 57.937 56.400 0.024 0.000 1.033 100 E CB -0.092 29.622 29.700 0.023 0.000 1.025 100 E HN 0.910 nan 8.360 nan 0.000 0.465 101 G N 0.263 109.075 108.800 0.021 0.000 2.258 101 G HA2 -0.331 3.629 3.960 0.000 0.000 0.274 101 G HA3 -0.331 3.629 3.960 0.000 0.000 0.274 101 G C 0.715 175.622 174.900 0.011 0.000 1.021 101 G CA 1.533 46.639 45.100 0.011 0.000 0.798 101 G HN 0.747 nan 8.290 nan 0.000 0.507 102 T N -4.636 109.928 114.554 0.017 0.000 3.074 102 T HA 0.491 4.841 4.350 0.000 0.000 0.258 102 T C 1.555 176.265 174.700 0.017 0.000 0.891 102 T CA 1.017 63.125 62.100 0.014 0.000 0.867 102 T CB 0.259 69.135 68.868 0.013 0.000 1.261 102 T HN 1.371 nan 8.240 nan 0.000 0.537 103 G N 1.480 110.296 108.800 0.026 0.000 2.611 103 G HA2 0.488 4.448 3.960 0.000 0.000 0.273 103 G HA3 0.488 4.448 3.960 0.000 0.000 0.273 103 G C 0.469 175.388 174.900 0.031 0.000 1.305 103 G CA 0.017 45.132 45.100 0.025 0.000 1.010 103 G HN 0.951 nan 8.290 nan 0.000 0.509 104 I N -2.022 118.559 120.570 0.018 0.000 5.648 104 I HA -0.174 3.996 4.170 0.000 0.000 0.126 104 I C 0.155 176.273 176.117 0.001 0.000 1.815 104 I CA -0.445 60.864 61.300 0.014 0.000 2.037 104 I CB -1.314 36.716 38.000 0.049 0.000 3.371 104 I HN 0.362 nan 8.210 nan 0.000 0.169 105 I N 2.306 122.872 120.570 -0.006 0.000 2.311 105 I HA 0.500 4.670 4.170 0.000 0.000 0.297 105 I C 0.842 176.947 176.117 -0.021 0.000 1.131 105 I CA 0.732 62.026 61.300 -0.009 0.000 1.289 105 I CB -0.079 37.918 38.000 -0.004 0.000 1.446 105 I HN 0.460 nan 8.210 nan 0.000 0.524 106 A N 4.967 127.774 122.820 -0.022 0.000 2.536 106 A HA 0.809 5.129 4.320 0.000 0.000 0.293 106 A C -0.290 177.278 177.584 -0.027 0.000 1.119 106 A CA -0.286 51.732 52.037 -0.031 0.000 0.654 106 A CB 0.687 19.663 19.000 -0.039 0.000 1.291 106 A HN 0.573 nan 8.150 nan 0.000 0.439 107 G N -1.134 107.647 108.800 -0.032 0.000 2.543 107 G HA2 0.473 4.433 3.960 0.000 0.000 0.267 107 G HA3 0.473 4.433 3.960 0.000 0.000 0.267 107 G C 1.030 175.919 174.900 -0.019 0.000 1.406 107 G CA 0.355 45.439 45.100 -0.027 0.000 1.048 107 G HN 1.578 nan 8.290 nan 0.000 0.548 108 G N -0.559 108.233 108.800 -0.014 0.000 2.404 108 G HA2 0.132 4.092 3.960 0.000 0.000 0.215 108 G HA3 0.132 4.092 3.960 0.000 0.000 0.215 108 G C 1.727 176.623 174.900 -0.007 0.000 1.174 108 G CA 1.926 47.022 45.100 -0.007 0.000 0.780 108 G HN 0.888 nan 8.290 nan 0.000 0.537 109 A N 0.006 122.819 122.820 -0.012 0.000 1.901 109 A HA 0.339 4.659 4.320 0.000 0.000 0.210 109 A C 2.379 179.947 177.584 -0.027 0.000 1.208 109 A CA 0.928 52.956 52.037 -0.016 0.000 0.644 109 A CB -0.254 18.735 19.000 -0.019 0.000 0.863 109 A HN 0.239 nan 8.150 nan 0.000 0.454 110 M N -0.591 118.990 119.600 -0.033 0.000 2.108 110 M HA -0.248 4.232 4.480 0.000 0.000 0.257 110 M C 2.265 178.543 176.300 -0.036 0.000 1.071 110 M CA 2.112 57.386 55.300 -0.042 0.000 1.093 110 M CB -0.562 32.011 32.600 -0.044 0.000 1.345 110 M HN 0.469 nan 8.290 nan 0.000 0.403 111 R N 0.781 121.266 120.500 -0.026 0.000 2.171 111 R HA -0.164 4.176 4.340 0.000 0.000 0.226 111 R C 2.046 178.336 176.300 -0.015 0.000 1.113 111 R CA 2.635 58.724 56.100 -0.018 0.000 0.887 111 R CB -1.294 29.000 30.300 -0.009 0.000 0.830 111 R HN 0.335 nan 8.270 nan 0.000 0.432 112 A N -0.129 122.687 122.820 -0.008 0.000 1.879 112 A HA -0.303 4.017 4.320 0.000 0.000 0.222 112 A C 2.446 180.027 177.584 -0.005 0.000 1.368 112 A CA 2.962 54.999 52.037 -0.000 0.000 0.707 112 A CB -1.547 17.456 19.000 0.006 0.000 0.846 112 A HN 0.314 nan 8.150 nan 0.000 0.468 113 V N -0.255 119.653 119.914 -0.010 0.000 2.257 113 V HA -0.390 3.730 4.120 0.000 0.000 0.257 113 V C 2.626 178.703 176.094 -0.027 0.000 1.077 113 V CA 2.627 64.918 62.300 -0.015 0.000 1.063 113 V CB -0.801 31.000 31.823 -0.037 0.000 0.664 113 V HN 0.572 nan 8.190 nan 0.000 0.450 114 L N -0.129 121.070 121.223 -0.040 0.000 2.005 114 L HA -0.183 4.157 4.340 0.000 0.000 0.207 114 L C 2.569 179.402 176.870 -0.061 0.000 1.072 114 L CA 2.116 56.919 54.840 -0.060 0.000 0.744 114 L CB -0.816 41.203 42.059 -0.067 0.000 0.895 114 L HN 0.578 nan 8.230 nan 0.000 0.433 115 E N 0.675 120.858 120.200 -0.028 0.000 2.515 115 E HA -0.136 4.214 4.350 0.000 0.000 0.201 115 E C 1.427 178.033 176.600 0.010 0.000 1.071 115 E CA 1.246 57.648 56.400 0.004 0.000 0.880 115 E CB -0.011 29.711 29.700 0.037 0.000 0.828 115 E HN 0.505 nan 8.360 nan 0.000 0.540 116 V N -4.233 115.676 119.914 -0.008 0.000 3.556 116 V HA 0.503 4.623 4.120 0.000 0.000 0.287 116 V C 1.823 177.910 176.094 -0.011 0.000 1.422 116 V CA 0.250 62.552 62.300 0.003 0.000 1.038 116 V CB 0.712 32.542 31.823 0.011 0.000 0.850 116 V HN 0.242 nan 8.190 nan 0.000 0.437 117 A N 0.837 123.635 122.820 -0.036 0.000 2.095 117 A HA 0.618 4.938 4.320 0.000 0.000 0.212 117 A C 1.662 179.207 177.584 -0.065 0.000 1.162 117 A CA 0.885 52.898 52.037 -0.040 0.000 0.753 117 A CB -0.274 18.698 19.000 -0.045 0.000 0.840 117 A HN 1.904 nan 8.150 nan 0.000 0.468 118 G N -0.757 107.973 108.800 -0.116 0.000 2.740 118 G HA2 0.324 4.284 3.960 0.000 0.000 0.267 118 G HA3 0.324 4.284 3.960 0.000 0.000 0.267 118 G C -0.645 174.068 174.900 -0.313 0.000 0.971 118 G CA -0.295 44.692 45.100 -0.188 0.000 1.288 118 G HN 1.581 nan 8.290 nan 0.000 0.615 119 V N -1.584 118.011 119.914 -0.531 0.000 2.823 119 V HA 0.668 4.788 4.120 0.000 0.000 0.296 119 V C -0.175 175.581 176.094 -0.563 0.000 1.250 119 V CA -0.960 61.053 62.300 -0.478 0.000 0.939 119 V CB 1.121 32.808 31.823 -0.226 0.000 1.062 119 V HN 0.671 nan 8.190 nan 0.000 0.433 120 H N 2.517 121.573 119.070 -0.024 0.000 2.885 120 H HA 0.335 4.891 4.556 0.000 0.000 0.254 120 H C 0.598 175.913 175.328 -0.022 0.000 1.185 120 H CA 0.045 56.080 56.048 -0.021 0.000 1.029 120 H CB 0.547 30.300 29.762 -0.015 0.000 1.743 120 H HN 0.740 nan 8.280 nan 0.000 0.632 121 N N 1.102 119.812 118.700 0.016 0.000 2.660 121 N HA 0.141 4.881 4.740 0.000 0.000 0.316 121 N C -0.985 174.507 175.510 -0.030 0.000 1.774 121 N CA -0.056 52.996 53.050 0.004 0.000 0.946 121 N CB 1.224 39.708 38.487 -0.005 0.000 1.322 121 N HN -0.044 nan 8.380 nan 0.000 0.492 122 V N 1.357 121.254 119.914 -0.029 0.000 2.417 122 V HA 0.468 4.588 4.120 0.000 0.000 0.291 122 V C -0.069 175.999 176.094 -0.043 0.000 1.024 122 V CA -0.637 61.631 62.300 -0.055 0.000 0.861 122 V CB 1.962 33.748 31.823 -0.062 0.000 0.985 122 V HN 0.320 nan 8.190 nan 0.000 0.436 123 L N 4.474 125.661 121.223 -0.061 0.000 2.362 123 L HA 0.948 5.288 4.340 0.000 0.000 0.275 123 L C -0.162 176.661 176.870 -0.078 0.000 0.998 123 L CA -0.423 54.394 54.840 -0.039 0.000 0.820 123 L CB 1.943 44.001 42.059 -0.002 0.000 1.270 123 L HN 0.775 nan 8.230 nan 0.000 0.415 124 A N 3.469 126.261 122.820 -0.047 0.000 2.555 124 A HA 0.594 4.914 4.320 0.000 0.000 0.297 124 A C -1.511 176.055 177.584 -0.029 0.000 1.060 124 A CA -0.674 51.328 52.037 -0.059 0.000 0.710 124 A CB 1.859 20.794 19.000 -0.107 0.000 1.282 124 A HN 0.611 nan 8.150 nan 0.000 0.399 125 K N 1.076 121.469 120.400 -0.012 0.000 2.259 125 K HA 0.789 5.110 4.320 0.000 0.000 0.249 125 K C -0.487 175.982 176.600 -0.220 0.000 0.942 125 K CA -0.415 55.768 56.287 -0.174 0.000 0.816 125 K CB 1.941 34.228 32.500 -0.354 0.000 1.155 125 K HN 1.124 nan 8.250 nan 0.000 0.428 126 A N 4.058 126.747 122.820 -0.219 0.000 2.654 126 A HA 0.335 4.656 4.320 0.000 0.000 0.345 126 A C -1.119 176.400 177.584 -0.108 0.000 1.368 126 A CA -0.600 51.371 52.037 -0.110 0.000 0.895 126 A CB -0.240 18.732 19.000 -0.047 0.000 1.143 126 A HN 0.676 nan 8.150 nan 0.000 0.490 127 Y N 1.284 121.610 120.300 0.044 0.000 2.279 127 Y HA 0.392 4.942 4.550 0.000 0.000 0.350 127 Y C 1.639 177.553 175.900 0.023 0.000 1.288 127 Y CA 1.242 59.359 58.100 0.027 0.000 1.547 127 Y CB 0.350 38.823 38.460 0.022 0.000 1.381 127 Y HN 1.187 nan 8.280 nan 0.000 0.630 128 G N -0.013 108.907 108.800 0.201 0.000 2.593 128 G HA2 -0.220 3.740 3.960 0.000 0.000 0.237 128 G HA3 -0.220 3.740 3.960 0.000 0.000 0.237 128 G C -0.416 174.528 174.900 0.073 0.000 1.312 128 G CA -0.471 44.695 45.100 0.110 0.000 0.896 128 G HN 1.224 nan 8.290 nan 0.000 0.574 129 S N -0.862 114.871 115.700 0.054 0.000 2.548 129 S HA 0.562 5.033 4.470 0.000 0.000 0.277 129 S C 1.086 175.709 174.600 0.039 0.000 1.315 129 S CA 0.986 59.211 58.200 0.041 0.000 1.050 129 S CB 1.379 64.599 63.200 0.033 0.000 0.918 129 S HN 2.155 nan 8.310 nan 0.000 0.497 130 T N -0.377 114.194 114.554 0.030 0.000 3.248 130 T HA 0.258 4.608 4.350 0.000 0.000 0.271 130 T C 0.235 174.947 174.700 0.021 0.000 1.005 130 T CA -0.614 61.499 62.100 0.021 0.000 0.902 130 T CB -1.154 67.722 68.868 0.013 0.000 1.102 130 T HN 0.784 nan 8.240 nan 0.000 0.548 131 N N 3.443 122.160 118.700 0.027 0.000 2.394 131 N HA 0.021 4.761 4.740 0.000 0.000 0.277 131 N C -0.999 174.528 175.510 0.029 0.000 1.346 131 N CA -1.325 51.744 53.050 0.032 0.000 0.910 131 N CB 0.901 39.411 38.487 0.037 0.000 1.201 131 N HN 0.103 nan 8.380 nan 0.000 0.488 132 P HA -0.309 nan 4.420 nan 0.000 0.214 132 P C 1.611 178.919 177.300 0.013 0.000 1.164 132 P CA 1.563 64.675 63.100 0.019 0.000 0.942 132 P CB -0.278 31.443 31.700 0.035 0.000 0.791 133 I N -2.638 117.967 120.570 0.058 0.000 2.462 133 I HA -0.279 3.891 4.170 0.000 0.000 0.259 133 I C 1.921 178.025 176.117 -0.022 0.000 1.156 133 I CA 1.994 63.345 61.300 0.085 0.000 1.417 133 I CB -0.489 37.628 38.000 0.195 0.000 1.088 133 I HN -0.046 nan 8.210 nan 0.000 0.442 134 N N 0.722 119.413 118.700 -0.015 0.000 2.420 134 N HA -0.025 4.715 4.740 0.000 0.000 0.185 134 N C 1.927 177.399 175.510 -0.064 0.000 1.033 134 N CA 1.382 54.416 53.050 -0.026 0.000 0.879 134 N CB 0.220 38.749 38.487 0.070 0.000 1.071 134 N HN 0.288 nan 8.380 nan 0.000 0.437 135 V N 2.097 121.992 119.914 -0.030 0.000 2.250 135 V HA -0.255 3.865 4.120 0.000 0.000 0.253 135 V C 2.552 178.591 176.094 -0.092 0.000 1.065 135 V CA 2.015 64.294 62.300 -0.036 0.000 1.039 135 V CB -1.103 30.708 31.823 -0.021 0.000 0.647 135 V HN 0.184 nan 8.190 nan 0.000 0.446 136 V N 2.373 122.208 119.914 -0.132 0.000 2.220 136 V HA -0.362 3.758 4.120 0.000 0.000 0.250 136 V C 2.808 178.716 176.094 -0.310 0.000 1.056 136 V CA 2.928 65.109 62.300 -0.197 0.000 1.016 136 V CB -0.765 30.933 31.823 -0.209 0.000 0.639 136 V HN 0.729 nan 8.190 nan 0.000 0.446 137 R N 0.872 121.075 120.500 -0.495 0.000 2.200 137 R HA -0.056 4.284 4.340 0.000 0.000 0.234 137 R C 2.273 178.401 176.300 -0.287 0.000 1.127 137 R CA 1.535 57.290 56.100 -0.575 0.000 0.989 137 R CB -1.142 28.686 30.300 -0.786 0.000 0.869 137 R HN 0.601 nan 8.270 nan 0.000 0.459 138 A N 2.049 124.767 122.820 -0.169 0.000 1.845 138 A HA -0.215 4.105 4.320 0.000 0.000 0.215 138 A C 2.508 180.063 177.584 -0.048 0.000 1.195 138 A CA 2.187 54.201 52.037 -0.038 0.000 0.616 138 A CB -1.163 17.840 19.000 0.005 0.000 0.832 138 A HN 0.556 nan 8.150 nan 0.000 0.443 139 T N -1.384 113.126 114.554 -0.075 0.000 2.867 139 T HA -0.050 4.300 4.350 0.000 0.000 0.268 139 T C 1.789 176.445 174.700 -0.073 0.000 1.057 139 T CA 1.465 63.524 62.100 -0.068 0.000 1.136 139 T CB -0.600 68.223 68.868 -0.074 0.000 0.874 139 T HN 0.365 nan 8.240 nan 0.000 0.466 140 I N 1.307 121.818 120.570 -0.099 0.000 2.315 140 I HA -0.089 4.081 4.170 0.000 0.000 0.248 140 I C 2.439 178.533 176.117 -0.040 0.000 1.117 140 I CA 1.450 62.707 61.300 -0.072 0.000 1.404 140 I CB -0.469 37.472 38.000 -0.098 0.000 1.071 140 I HN 0.287 nan 8.210 nan 0.000 0.419 141 D N 1.074 121.450 120.400 -0.041 0.000 2.219 141 D HA -0.096 4.544 4.640 0.000 0.000 0.205 141 D C 2.130 178.432 176.300 0.002 0.000 0.970 141 D CA 1.452 55.451 54.000 -0.001 0.000 0.851 141 D CB 0.049 40.863 40.800 0.024 0.000 0.943 141 D HN 0.420 nan 8.370 nan 0.000 0.488 142 G N 1.058 109.851 108.800 -0.013 0.000 2.404 142 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 142 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 142 G C 1.096 175.970 174.900 -0.043 0.000 1.189 142 G CA -0.158 44.930 45.100 -0.020 0.000 0.789 142 G HN 0.192 nan 8.290 nan 0.000 0.533 143 L N 1.319 122.508 121.223 -0.056 0.000 2.449 143 L HA 0.187 4.527 4.340 0.000 0.000 0.266 143 L C 1.069 177.921 176.870 -0.030 0.000 1.321 143 L CA 0.223 55.027 54.840 -0.060 0.000 1.194 143 L CB 0.154 42.177 42.059 -0.061 0.000 1.384 143 L HN 0.256 nan 8.230 nan 0.000 0.438 144 E N -0.121 120.067 120.200 -0.019 0.000 1.337 144 E HA -0.043 4.307 4.350 0.000 0.000 0.210 144 E C 0.600 177.210 176.600 0.017 0.000 1.024 144 E CA 0.121 56.523 56.400 0.003 0.000 1.046 144 E CB 0.052 29.759 29.700 0.012 0.000 4.653 144 E HN 0.489 nan 8.360 nan 0.000 0.704 145 N N 1.013 119.725 118.700 0.021 0.000 2.299 145 N HA 0.090 4.830 4.740 0.000 0.000 0.187 145 N C 1.128 176.694 175.510 0.094 0.000 1.099 145 N CA 0.196 53.276 53.050 0.050 0.000 0.867 145 N CB 0.191 38.711 38.487 0.054 0.000 0.974 145 N HN 0.367 nan 8.380 nan 0.000 0.477 146 M N 0.421 120.057 119.600 0.061 0.000 2.200 146 M HA 0.252 4.732 4.480 0.000 0.000 0.355 146 M C -0.779 175.610 176.300 0.148 0.000 1.283 146 M CA 0.072 55.453 55.300 0.135 0.000 1.124 146 M CB 0.631 33.136 32.600 -0.159 0.000 1.625 146 M HN -0.196 nan 8.290 nan 0.000 0.463 147 N N 2.886 121.722 118.700 0.228 0.000 2.430 147 N HA 0.193 4.933 4.740 0.000 0.000 0.292 147 N C -1.004 174.568 175.510 0.104 0.000 1.051 147 N CA -0.356 52.761 53.050 0.112 0.000 0.917 147 N CB 1.950 40.473 38.487 0.061 0.000 1.164 147 N HN 0.808 nan 8.380 nan 0.000 0.484 148 S N 1.654 117.389 115.700 0.059 0.000 2.548 148 S HA 0.198 4.668 4.470 0.000 0.000 0.277 148 S C -1.424 173.196 174.600 0.034 0.000 1.315 148 S CA -1.361 56.865 58.200 0.045 0.000 1.050 148 S CB 0.782 63.998 63.200 0.027 0.000 0.918 148 S HN 0.281 nan 8.310 nan 0.000 0.497 149 P HA -0.129 nan 4.420 nan 0.000 0.216 149 P C 1.036 178.343 177.300 0.012 0.000 1.150 149 P CA 1.126 64.237 63.100 0.018 0.000 0.843 149 P CB 0.074 31.784 31.700 0.018 0.000 0.787 150 E N -1.309 118.899 120.200 0.014 0.000 2.331 150 E HA -0.169 4.181 4.350 0.000 0.000 0.199 150 E C 1.794 178.400 176.600 0.010 0.000 1.008 150 E CA 0.925 57.331 56.400 0.010 0.000 0.843 150 E CB -0.505 29.202 29.700 0.010 0.000 0.761 150 E HN 0.385 nan 8.360 nan 0.000 0.507 151 M N -0.036 119.572 119.600 0.013 0.000 2.534 151 M HA -0.026 4.454 4.480 0.000 0.000 0.263 151 M C 1.778 178.083 176.300 0.009 0.000 1.152 151 M CA 0.465 55.773 55.300 0.013 0.000 1.145 151 M CB 0.542 33.153 32.600 0.019 0.000 1.333 151 M HN -0.128 nan 8.290 nan 0.000 0.477 152 V N 0.588 120.506 119.914 0.006 0.000 2.719 152 V HA -0.044 4.076 4.120 0.000 0.000 0.252 152 V C 2.502 178.594 176.094 -0.003 0.000 1.065 152 V CA 1.491 63.789 62.300 -0.003 0.000 1.086 152 V CB -1.078 30.738 31.823 -0.012 0.000 0.700 152 V HN 0.580 nan 8.190 nan 0.000 0.467 153 A N 0.247 123.068 122.820 0.001 0.000 1.968 153 A HA 0.059 4.379 4.320 0.000 0.000 0.217 153 A C 2.428 180.012 177.584 0.001 0.000 1.169 153 A CA 1.500 53.538 52.037 0.001 0.000 0.638 153 A CB -0.531 18.470 19.000 0.002 0.000 0.812 153 A HN 0.511 nan 8.150 nan 0.000 0.446 154 A N 0.735 123.557 122.820 0.003 0.000 1.917 154 A HA -0.170 4.150 4.320 0.000 0.000 0.219 154 A C 1.544 179.129 177.584 0.002 0.000 1.182 154 A CA 1.508 53.547 52.037 0.003 0.000 0.633 154 A CB -0.516 18.487 19.000 0.005 0.000 0.819 154 A HN 0.515 nan 8.150 nan 0.000 0.448 155 K N 0.706 121.106 120.400 0.001 0.000 3.256 155 K HA 0.070 4.390 4.320 0.000 0.000 0.285 155 K C -0.094 176.505 176.600 -0.002 0.000 1.086 155 K CA 0.120 56.407 56.287 -0.001 0.000 1.125 155 K CB -0.132 32.366 32.500 -0.003 0.000 1.292 155 K HN 0.240 nan 8.250 nan 0.000 0.312 156 R N -0.034 120.466 120.500 -0.000 0.000 2.875 156 R HA 0.564 4.904 4.340 0.000 0.000 0.251 156 R C 0.456 176.756 176.300 0.000 0.000 1.123 156 R CA -0.537 55.562 56.100 -0.001 0.000 1.064 156 R CB 1.893 32.193 30.300 -0.000 0.000 1.205 156 R HN 0.428 nan 8.270 nan 0.000 0.503 157 G N 0.009 108.809 108.800 -0.000 0.000 2.871 157 G HA2 0.544 4.504 3.960 0.000 0.000 0.282 157 G HA3 0.544 4.504 3.960 0.000 0.000 0.282 157 G C -1.236 173.664 174.900 0.000 0.000 1.212 157 G CA -0.330 44.770 45.100 0.000 0.000 0.812 157 G HN 0.294 nan 8.290 nan 0.000 0.547 158 K N 0.000 120.400 120.400 0.000 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 0.000 0.000 0.838 158 K CB 0.000 32.500 32.500 0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543