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 1bb5_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcLKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.629 176.600 0.048 0.000 0.988 1 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 1 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 2 V N 5.233 125.161 119.914 0.022 0.000 2.311 2 V HA 0.399 4.517 4.120 -0.002 0.000 0.275 2 V C -0.244 175.915 176.094 0.109 0.000 1.022 2 V CA -0.571 61.800 62.300 0.118 0.000 0.830 2 V CB 0.080 31.954 31.823 0.084 0.000 1.012 2 V HN 0.555 nan 8.190 nan 0.000 0.452 3 F N 2.519 122.490 119.950 0.035 0.000 2.506 3 F HA 0.274 4.800 4.527 -0.002 0.000 0.351 3 F C 0.912 176.695 175.800 -0.027 0.000 1.136 3 F CA 0.020 58.005 58.000 -0.024 0.000 1.298 3 F CB 0.553 39.497 39.000 -0.093 0.000 1.145 3 F HN 0.441 nan 8.300 nan 0.000 0.593 4 E N 1.531 121.794 120.200 0.105 0.000 2.343 4 E HA 0.190 4.539 4.350 -0.002 0.000 0.269 4 E C 1.188 177.753 176.600 -0.058 0.000 1.047 4 E CA -0.201 56.226 56.400 0.046 0.000 0.874 4 E CB 0.923 30.634 29.700 0.017 0.000 1.033 4 E HN 0.504 nan 8.360 nan 0.000 0.409 5 R N 2.517 122.958 120.500 -0.099 0.000 2.143 5 R HA -0.263 4.076 4.340 -0.002 0.000 0.239 5 R C 1.629 177.829 176.300 -0.168 0.000 1.126 5 R CA 2.556 58.503 56.100 -0.254 0.000 0.927 5 R CB -0.705 29.597 30.300 0.003 0.000 0.860 5 R HN 0.738 nan 8.270 nan 0.000 0.433 6 c N 0.514 119.083 118.600 -0.052 0.000 2.422 6 c HA -0.051 4.517 4.570 -0.002 0.000 0.279 6 c C 2.591 176.675 174.090 -0.011 0.000 1.305 6 c CA 0.875 57.191 56.329 -0.021 0.000 1.757 6 c CB -0.933 41.578 42.510 0.001 0.000 1.962 6 c HN 0.675 nan 8.230 nan 0.000 0.499 7 E N 0.727 120.932 120.200 0.008 0.000 2.085 7 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 7 E C 2.042 178.709 176.600 0.112 0.000 0.994 7 E CA 1.267 57.705 56.400 0.063 0.000 0.801 7 E CB -0.204 29.541 29.700 0.075 0.000 0.743 7 E HN 0.539 nan 8.360 nan 0.000 0.453 8 L N 0.841 122.094 121.223 0.051 0.000 2.072 8 L HA 0.028 4.367 4.340 -0.002 0.000 0.205 8 L C 2.318 179.119 176.870 -0.115 0.000 1.079 8 L CA 2.035 56.808 54.840 -0.112 0.000 0.752 8 L CB -0.733 41.090 42.059 -0.394 0.000 0.906 8 L HN 0.167 nan 8.230 nan 0.000 0.436 9 A N -0.125 122.644 122.820 -0.084 0.000 1.908 9 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 9 A C 2.434 180.014 177.584 -0.008 0.000 1.181 9 A CA 1.952 53.973 52.037 -0.027 0.000 0.627 9 A CB -0.570 18.430 19.000 0.001 0.000 0.818 9 A HN 0.519 nan 8.150 nan 0.000 0.445 10 R N -1.153 119.348 120.500 0.001 0.000 2.092 10 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 10 R C 2.243 178.547 176.300 0.008 0.000 1.119 10 R CA 1.693 57.800 56.100 0.011 0.000 0.970 10 R CB -0.641 29.671 30.300 0.019 0.000 0.864 10 R HN 0.541 nan 8.270 nan 0.000 0.440 11 T N 1.636 116.197 114.554 0.011 0.000 2.737 11 T HA -0.050 4.299 4.350 -0.002 0.000 0.265 11 T C 1.892 176.567 174.700 -0.041 0.000 1.038 11 T CA 0.950 63.056 62.100 0.008 0.000 1.144 11 T CB -0.098 68.799 68.868 0.048 0.000 0.866 11 T HN 0.121 nan 8.240 nan 0.000 0.434 12 L N 0.624 121.804 121.223 -0.072 0.000 2.093 12 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 12 L C 2.641 179.463 176.870 -0.080 0.000 1.085 12 L CA 1.276 56.053 54.840 -0.105 0.000 0.755 12 L CB -0.454 41.542 42.059 -0.105 0.000 0.904 12 L HN 0.223 nan 8.230 nan 0.000 0.435 13 K N 0.753 121.135 120.400 -0.031 0.000 2.057 13 K HA -0.225 4.094 4.320 -0.002 0.000 0.206 13 K C 2.325 178.916 176.600 -0.015 0.000 1.050 13 K CA 1.289 57.572 56.287 -0.006 0.000 0.935 13 K CB -0.045 32.464 32.500 0.014 0.000 0.715 13 K HN 0.092 nan 8.250 nan 0.000 0.439 14 R N 0.513 121.003 120.500 -0.017 0.000 2.096 14 R HA -0.056 4.283 4.340 -0.002 0.000 0.235 14 R C 1.437 177.718 176.300 -0.032 0.000 1.127 14 R CA 1.295 57.386 56.100 -0.015 0.000 0.968 14 R CB -0.192 30.105 30.300 -0.006 0.000 0.861 14 R HN 0.237 nan 8.270 nan 0.000 0.440 15 L N 0.806 121.994 121.223 -0.059 0.000 2.660 15 L HA 0.217 4.555 4.340 -0.002 0.000 0.238 15 L C 0.728 177.522 176.870 -0.125 0.000 1.161 15 L CA 0.422 55.207 54.840 -0.092 0.000 0.937 15 L CB 0.151 42.140 42.059 -0.118 0.000 1.122 15 L HN 0.638 nan 8.230 nan 0.000 0.435 16 G N -0.348 108.406 108.800 -0.077 0.000 2.221 16 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.265 16 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.265 16 G C 0.795 175.658 174.900 -0.062 0.000 1.041 16 G CA 0.240 45.314 45.100 -0.044 0.000 0.807 16 G HN 0.165 nan 8.290 nan 0.000 0.502 17 M N 0.073 119.595 119.600 -0.130 0.000 2.388 17 M HA 0.147 4.625 4.480 -0.002 0.000 0.265 17 M C 1.002 177.386 176.300 0.141 0.000 1.088 17 M CA 0.071 55.255 55.300 -0.193 0.000 1.134 17 M CB -0.708 31.607 32.600 -0.475 0.000 1.384 17 M HN 0.260 nan 8.290 nan 0.000 0.447 18 D N 1.093 121.571 120.400 0.130 0.000 2.368 18 D HA 0.291 4.930 4.640 -0.002 0.000 0.268 18 D C 1.232 177.636 176.300 0.174 0.000 1.298 18 D CA 1.363 55.466 54.000 0.172 0.000 0.938 18 D CB 0.014 40.875 40.800 0.102 0.000 1.101 18 D HN 0.587 nan 8.370 nan 0.000 0.509 19 G N 3.651 112.574 108.800 0.205 0.000 2.179 19 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 19 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 19 G C 0.315 175.312 174.900 0.163 0.000 0.977 19 G CA 0.185 45.366 45.100 0.136 0.000 0.641 19 G HN 0.603 nan 8.290 nan 0.000 0.533 20 Y N 2.311 122.714 120.300 0.171 0.000 2.729 20 Y HA 0.336 4.885 4.550 -0.002 0.000 0.331 20 Y C 1.475 177.465 175.900 0.150 0.000 1.208 20 Y CA 0.588 58.767 58.100 0.132 0.000 1.521 20 Y CB 0.362 38.871 38.460 0.082 0.000 1.233 20 Y HN 0.330 nan 8.280 nan 0.000 0.539 21 R N 3.889 124.097 120.500 -0.486 0.000 3.758 21 R HA -0.208 4.131 4.340 -0.002 0.000 0.299 21 R C 1.088 177.316 176.300 -0.120 0.000 1.182 21 R CA 1.003 56.910 56.100 -0.322 0.000 0.809 21 R CB -2.176 27.963 30.300 -0.268 0.000 1.249 21 R HN 1.485 nan 8.270 nan 0.000 0.497 22 G N -0.953 107.802 108.800 -0.073 0.000 2.179 22 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 22 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 22 G C 0.203 175.068 174.900 -0.058 0.000 0.977 22 G CA 0.234 45.304 45.100 -0.050 0.000 0.641 22 G HN 0.270 nan 8.290 nan 0.000 0.533 23 I N 2.606 123.140 120.570 -0.060 0.000 2.352 23 I HA 0.373 4.542 4.170 -0.002 0.000 0.290 23 I C 1.376 177.408 176.117 -0.143 0.000 1.036 23 I CA -0.393 60.752 61.300 -0.258 0.000 1.336 23 I CB 0.645 38.214 38.000 -0.719 0.000 1.407 23 I HN 0.420 nan 8.210 nan 0.000 0.497 24 S N 5.699 121.308 115.700 -0.151 0.000 2.584 24 S HA 0.109 4.577 4.470 -0.002 0.000 0.270 24 S C 1.077 175.694 174.600 0.029 0.000 1.346 24 S CA -0.555 57.633 58.200 -0.020 0.000 1.018 24 S CB 1.211 64.408 63.200 -0.004 0.000 0.899 24 S HN 0.552 nan 8.310 nan 0.000 0.542 25 L N 2.288 123.603 121.223 0.154 0.000 2.042 25 L HA 0.034 4.373 4.340 -0.002 0.000 0.210 25 L C 2.630 179.603 176.870 0.172 0.000 1.076 25 L CA 2.394 57.373 54.840 0.231 0.000 0.749 25 L CB -1.572 40.580 42.059 0.155 0.000 0.893 25 L HN 0.958 nan 8.230 nan 0.000 0.432 26 A N -0.561 122.330 122.820 0.119 0.000 1.940 26 A HA -0.251 4.067 4.320 -0.002 0.000 0.219 26 A C 2.177 179.815 177.584 0.090 0.000 1.176 26 A CA 2.009 54.132 52.037 0.143 0.000 0.631 26 A CB -0.818 18.270 19.000 0.147 0.000 0.814 26 A HN 0.648 nan 8.150 nan 0.000 0.446 27 N N -1.234 117.462 118.700 -0.007 0.000 2.188 27 N HA -0.165 4.574 4.740 -0.002 0.000 0.184 27 N C 1.659 177.097 175.510 -0.121 0.000 1.018 27 N CA 1.409 54.427 53.050 -0.054 0.000 0.858 27 N CB -0.309 38.065 38.487 -0.190 0.000 0.989 27 N HN 0.790 nan 8.380 nan 0.000 0.426 28 W N 0.941 122.198 121.300 -0.073 0.000 2.388 28 W HA 0.033 4.692 4.660 -0.001 0.000 0.294 28 W C 2.392 178.873 176.519 -0.062 0.000 1.212 28 W CA -0.030 57.209 57.345 -0.177 0.000 1.271 28 W CB -0.078 29.257 29.460 -0.209 0.000 1.126 28 W HN -0.004 nan 8.180 nan 0.000 0.535 29 M N -0.769 118.965 119.600 0.222 0.000 2.132 29 M HA -0.178 4.300 4.480 -0.002 0.000 0.263 29 M C 2.185 178.550 176.300 0.108 0.000 1.065 29 M CA 1.155 56.584 55.300 0.215 0.000 1.122 29 M CB -1.854 30.884 32.600 0.230 0.000 1.365 29 M HN 0.190 nan 8.290 nan 0.000 0.411 30 c N 0.477 118.960 118.600 -0.195 0.000 2.440 30 c HA -0.106 4.463 4.570 -0.002 0.000 0.278 30 c C 2.835 176.915 174.090 -0.015 0.000 1.295 30 c CA 0.573 56.543 56.329 -0.598 0.000 1.738 30 c CB -1.213 40.863 42.510 -0.723 0.000 1.987 30 c HN 0.562 nan 8.230 nan 0.000 0.492 31 L N 1.314 122.611 121.223 0.122 0.000 2.017 31 L HA 0.005 4.343 4.340 -0.002 0.000 0.208 31 L C 2.760 179.742 176.870 0.186 0.000 1.073 31 L CA 2.035 56.985 54.840 0.184 0.000 0.745 31 L CB -0.579 41.476 42.059 -0.007 0.000 0.894 31 L HN 0.359 nan 8.230 nan 0.000 0.432 32 A N 0.049 123.002 122.820 0.222 0.000 1.902 32 A HA -0.274 4.044 4.320 -0.002 0.000 0.217 32 A C 2.248 179.876 177.584 0.074 0.000 1.181 32 A CA 2.012 54.210 52.037 0.268 0.000 0.623 32 A CB -0.594 18.650 19.000 0.406 0.000 0.818 32 A HN 0.475 nan 8.150 nan 0.000 0.443 33 K N -0.751 119.623 120.400 -0.042 0.000 2.009 33 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 33 K C 1.529 177.861 176.600 -0.447 0.000 1.049 33 K CA 2.111 58.050 56.287 -0.580 0.000 0.929 33 K CB -0.648 31.624 32.500 -0.380 0.000 0.714 33 K HN 0.620 nan 8.250 nan 0.000 0.440 34 W N 0.960 122.204 121.300 -0.094 0.000 2.658 34 W HA 0.091 4.751 4.660 -0.000 0.000 0.263 34 W C 1.982 178.511 176.519 0.017 0.000 1.274 34 W CA 0.240 57.566 57.345 -0.032 0.000 1.343 34 W CB 0.285 29.737 29.460 -0.013 0.000 1.106 34 W HN 0.127 nan 8.180 nan 0.000 0.615 35 E N -0.500 119.839 120.200 0.231 0.000 2.122 35 E HA -0.076 4.273 4.350 -0.002 0.000 0.190 35 E C 1.812 178.491 176.600 0.131 0.000 0.977 35 E CA 1.642 58.176 56.400 0.224 0.000 0.820 35 E CB -0.136 29.736 29.700 0.286 0.000 0.770 35 E HN 0.331 nan 8.360 nan 0.000 0.462 36 S N -2.683 113.044 115.700 0.046 0.000 2.700 36 S HA 0.296 4.764 4.470 -0.002 0.000 0.272 36 S C 1.287 175.841 174.600 -0.077 0.000 1.052 36 S CA 0.424 58.628 58.200 0.007 0.000 1.317 36 S CB 0.913 64.128 63.200 0.026 0.000 1.212 36 S HN 0.212 nan 8.310 nan 0.000 0.675 37 G N 1.367 110.030 108.800 -0.228 0.000 2.176 37 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.252 37 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.252 37 G C 0.283 175.009 174.900 -0.290 0.000 1.024 37 G CA 0.145 45.008 45.100 -0.395 0.000 0.755 37 G HN 0.998 nan 8.290 nan 0.000 0.507 38 Y N -2.836 117.456 120.300 -0.014 0.000 4.366 38 Y HA -0.178 4.370 4.550 -0.002 0.000 0.236 38 Y C 0.739 176.669 175.900 0.051 0.000 1.142 38 Y CA 0.263 58.361 58.100 -0.003 0.000 2.024 38 Y CB -2.243 36.251 38.460 0.058 0.000 1.621 38 Y HN 0.595 nan 8.280 nan 0.000 0.694 39 N N 0.928 119.701 118.700 0.122 0.000 2.437 39 N HA 0.257 4.996 4.740 -0.002 0.000 0.259 39 N C 1.070 176.619 175.510 0.066 0.000 0.983 39 N CA 0.522 53.633 53.050 0.103 0.000 0.937 39 N CB 1.241 39.763 38.487 0.058 0.000 1.122 39 N HN 0.282 nan 8.380 nan 0.000 0.499 40 T N 0.969 115.579 114.554 0.093 0.000 3.051 40 T HA -0.004 4.345 4.350 -0.002 0.000 0.269 40 T C 1.328 176.065 174.700 0.062 0.000 1.127 40 T CA 0.988 63.120 62.100 0.054 0.000 1.107 40 T CB 0.094 69.022 68.868 0.099 0.000 0.898 40 T HN 0.412 nan 8.240 nan 0.000 0.517 41 R N 0.703 121.243 120.500 0.067 0.000 2.362 41 R HA 0.552 4.890 4.340 -0.002 0.000 0.227 41 R C 0.859 177.204 176.300 0.075 0.000 0.905 41 R CA 0.024 56.169 56.100 0.074 0.000 1.067 41 R CB 0.156 30.491 30.300 0.058 0.000 1.078 41 R HN 0.466 nan 8.270 nan 0.000 0.516 42 A N 1.052 123.911 122.820 0.065 0.000 2.498 42 A HA 0.260 4.579 4.320 -0.002 0.000 0.239 42 A C 0.283 177.901 177.584 0.057 0.000 1.068 42 A CA 0.459 52.529 52.037 0.055 0.000 0.766 42 A CB 0.149 19.179 19.000 0.051 0.000 1.003 42 A HN 0.299 nan 8.150 nan 0.000 0.497 43 T N -0.272 114.295 114.554 0.021 0.000 2.894 43 T HA 0.635 4.984 4.350 -0.002 0.000 0.309 43 T C -0.983 173.694 174.700 -0.038 0.000 1.208 43 T CA -0.889 61.178 62.100 -0.054 0.000 1.016 43 T CB 1.611 70.436 68.868 -0.072 0.000 1.192 43 T HN 0.749 nan 8.240 nan 0.000 0.491 44 N N 0.906 119.559 118.700 -0.078 0.000 2.616 44 N HA 0.200 4.938 4.740 -0.002 0.000 0.281 44 N C -1.936 173.573 175.510 -0.002 0.000 1.145 44 N CA -0.442 52.604 53.050 -0.006 0.000 0.919 44 N CB 1.932 40.431 38.487 0.019 0.000 1.509 44 N HN 0.757 nan 8.380 nan 0.000 0.537 45 Y N 3.445 123.700 120.300 -0.075 0.000 2.319 45 Y HA 0.336 4.885 4.550 -0.002 0.000 0.328 45 Y C -0.510 175.375 175.900 -0.025 0.000 1.133 45 Y CA -0.051 58.013 58.100 -0.061 0.000 1.265 45 Y CB 0.629 39.064 38.460 -0.042 0.000 1.218 45 Y HN 0.396 nan 8.280 nan 0.000 0.508 46 N N 5.731 124.006 118.700 -0.709 0.000 2.621 46 N HA 0.262 5.001 4.740 -0.002 0.000 0.237 46 N C 0.291 175.320 175.510 -0.802 0.000 0.997 46 N CA 0.223 52.959 53.050 -0.525 0.000 0.918 46 N CB 1.758 40.080 38.487 -0.276 0.000 1.122 46 N HN 0.873 nan 8.380 nan 0.000 0.510 47 A N 2.125 124.611 122.820 -0.557 0.000 2.024 47 A HA -0.084 4.235 4.320 -0.002 0.000 0.220 47 A C 2.088 179.580 177.584 -0.154 0.000 1.164 47 A CA 1.906 53.790 52.037 -0.255 0.000 0.643 47 A CB -0.683 18.350 19.000 0.055 0.000 0.806 47 A HN 0.633 nan 8.150 nan 0.000 0.451 48 G N 0.822 109.537 108.800 -0.142 0.000 2.529 48 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.219 48 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.219 48 G C 0.940 175.790 174.900 -0.083 0.000 1.177 48 G CA 1.494 46.545 45.100 -0.083 0.000 0.773 48 G HN 0.723 nan 8.290 nan 0.000 0.573 49 D N -2.178 118.148 120.400 -0.124 0.000 2.535 49 D HA 0.205 4.843 4.640 -0.002 0.000 0.229 49 D C 1.013 177.245 176.300 -0.114 0.000 1.238 49 D CA -0.688 53.253 54.000 -0.099 0.000 0.824 49 D CB -0.081 40.665 40.800 -0.089 0.000 1.045 49 D HN 0.215 nan 8.370 nan 0.000 0.500 50 R N -0.284 120.108 120.500 -0.179 0.000 3.875 50 R HA -0.174 4.164 4.340 -0.002 0.000 0.321 50 R C -0.076 176.174 176.300 -0.083 0.000 1.196 50 R CA 1.031 57.065 56.100 -0.110 0.000 0.868 50 R CB -2.416 27.931 30.300 0.079 0.000 1.333 50 R HN 0.520 nan 8.270 nan 0.000 0.522 51 S N -1.911 113.666 115.700 -0.205 0.000 2.730 51 S HA 0.746 5.215 4.470 -0.002 0.000 0.284 51 S C 0.152 174.693 174.600 -0.098 0.000 1.153 51 S CA -0.429 57.722 58.200 -0.081 0.000 0.995 51 S CB 2.449 65.606 63.200 -0.072 0.000 1.058 51 S HN 0.086 nan 8.310 nan 0.000 0.552 52 T N 1.472 116.031 114.554 0.008 0.000 2.916 52 T HA 0.454 4.802 4.350 -0.002 0.000 0.298 52 T C -1.812 172.770 174.700 -0.197 0.000 1.031 52 T CA -0.715 61.306 62.100 -0.133 0.000 0.993 52 T CB 1.422 70.132 68.868 -0.263 0.000 1.045 52 T HN 0.624 nan 8.240 nan 0.000 0.454 53 D N 1.911 122.186 120.400 -0.209 0.000 2.225 53 D HA 0.397 5.035 4.640 -0.002 0.000 0.248 53 D C -0.816 175.380 176.300 -0.173 0.000 1.096 53 D CA 0.064 54.039 54.000 -0.042 0.000 0.863 53 D CB 0.922 41.751 40.800 0.048 0.000 1.156 53 D HN 0.418 nan 8.370 nan 0.000 0.450 54 Y N 0.356 120.741 120.300 0.142 0.000 2.446 54 Y HA 0.516 5.064 4.550 -0.002 0.000 0.345 54 Y C 1.184 177.151 175.900 0.111 0.000 0.984 54 Y CA -0.424 57.746 58.100 0.118 0.000 1.058 54 Y CB 2.144 40.668 38.460 0.106 0.000 1.220 54 Y HN 0.635 nan 8.280 nan 0.000 0.455 55 G N 1.795 110.736 108.800 0.235 0.000 2.741 55 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.222 55 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.222 55 G C 0.606 175.521 174.900 0.025 0.000 1.364 55 G CA -0.081 45.085 45.100 0.111 0.000 0.866 55 G HN 0.913 nan 8.290 nan 0.000 0.555 56 I N -0.942 119.535 120.570 -0.155 0.000 2.423 56 I HA -0.037 4.131 4.170 -0.002 0.000 0.254 56 I C 1.838 177.785 176.117 -0.282 0.000 1.151 56 I CA 1.920 63.029 61.300 -0.320 0.000 1.421 56 I CB -0.158 37.458 38.000 -0.640 0.000 1.079 56 I HN 0.384 nan 8.210 nan 0.000 0.431 57 F N 0.332 120.351 119.950 0.115 0.000 2.678 57 F HA 0.263 4.788 4.527 -0.002 0.000 0.305 57 F C 0.731 176.753 175.800 0.369 0.000 1.090 57 F CA -0.668 57.439 58.000 0.179 0.000 1.272 57 F CB -0.339 38.751 39.000 0.150 0.000 1.060 57 F HN -0.029 nan 8.300 nan 0.000 0.576 58 Q N 1.281 121.314 119.800 0.389 0.000 2.453 58 Q HA -0.188 4.150 4.340 -0.002 0.000 0.330 58 Q C -0.356 175.850 176.000 0.343 0.000 1.417 58 Q CA 0.489 56.489 55.803 0.329 0.000 0.902 58 Q CB -1.598 27.325 28.738 0.308 0.000 1.154 58 Q HN 0.231 nan 8.270 nan 0.000 0.395 59 I N 0.985 121.766 120.570 0.353 0.000 2.496 59 I HA 0.088 4.257 4.170 -0.002 0.000 0.285 59 I C 1.340 177.663 176.117 0.344 0.000 1.080 59 I CA -0.059 61.414 61.300 0.289 0.000 1.404 59 I CB 0.493 38.657 38.000 0.273 0.000 1.403 59 I HN 0.219 nan 8.210 nan 0.000 0.539 60 N N 3.593 122.518 118.700 0.374 0.000 2.520 60 N HA -0.005 4.734 4.740 -0.002 0.000 0.273 60 N C 0.945 176.666 175.510 0.351 0.000 1.155 60 N CA -0.008 53.252 53.050 0.351 0.000 0.967 60 N CB 1.138 39.821 38.487 0.326 0.000 1.092 60 N HN 0.646 nan 8.380 nan 0.000 0.457 61 S N 3.300 119.163 115.700 0.271 0.000 2.607 61 S HA 0.037 4.506 4.470 -0.002 0.000 0.224 61 S C 1.536 176.141 174.600 0.009 0.000 0.969 61 S CA 0.083 58.402 58.200 0.198 0.000 0.927 61 S CB 0.130 63.514 63.200 0.305 0.000 0.772 61 S HN 0.583 nan 8.310 nan 0.000 0.533 62 R N -0.379 120.061 120.500 -0.100 0.000 2.112 62 R HA 0.140 4.479 4.340 -0.002 0.000 0.216 62 R C 0.756 176.668 176.300 -0.647 0.000 1.080 62 R CA 1.051 56.909 56.100 -0.403 0.000 0.996 62 R CB 0.004 29.954 30.300 -0.583 0.000 0.902 62 R HN 0.621 nan 8.270 nan 0.000 0.449 63 Y N -3.274 116.784 120.300 -0.404 0.000 2.467 63 Y HA 0.100 4.649 4.550 -0.002 0.000 0.259 63 Y C 1.270 176.621 175.900 -0.915 0.000 1.084 63 Y CA -0.382 57.232 58.100 -0.810 0.000 1.275 63 Y CB 0.154 37.832 38.460 -1.304 0.000 1.208 63 Y HN 0.014 nan 8.280 nan 0.000 0.511 64 W N -0.556 120.803 121.300 0.098 0.000 2.798 64 W HA 0.288 4.947 4.660 -0.003 0.000 0.260 64 W C 0.476 176.992 176.519 -0.004 0.000 1.165 64 W CA -0.040 57.323 57.345 0.031 0.000 1.501 64 W CB 0.098 29.584 29.460 0.043 0.000 1.023 64 W HN -0.053 nan 8.180 nan 0.000 0.615 65 c N -0.054 118.668 118.600 0.204 0.000 2.889 65 c HA 0.677 5.245 4.570 -0.002 0.000 0.307 65 c C -0.515 173.593 174.090 0.029 0.000 1.251 65 c CA -1.283 55.102 56.329 0.094 0.000 1.593 65 c CB 0.969 43.526 42.510 0.079 0.000 2.104 65 c HN 0.200 nan 8.230 nan 0.000 0.476 66 N N 1.098 119.794 118.700 -0.008 0.000 2.425 66 N HA 0.402 5.141 4.740 -0.002 0.000 0.268 66 N C 0.058 175.539 175.510 -0.048 0.000 0.991 66 N CA -0.084 52.956 53.050 -0.018 0.000 0.931 66 N CB 0.958 39.440 38.487 -0.009 0.000 1.130 66 N HN 0.863 nan 8.380 nan 0.000 0.493 67 D N 2.327 122.715 120.400 -0.020 0.000 2.440 67 D HA 0.178 4.817 4.640 -0.002 0.000 0.216 67 D C 1.047 177.362 176.300 0.024 0.000 1.150 67 D CA 0.081 54.066 54.000 -0.024 0.000 0.832 67 D CB -0.502 40.338 40.800 0.066 0.000 0.992 67 D HN 0.689 nan 8.370 nan 0.000 0.502 68 G N 1.399 110.208 108.800 0.015 0.000 2.186 68 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.266 68 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.266 68 G C 0.728 175.646 174.900 0.030 0.000 0.982 68 G CA 0.946 46.056 45.100 0.018 0.000 0.670 68 G HN 0.546 nan 8.290 nan 0.000 0.533 69 K N -0.787 119.644 120.400 0.052 0.000 2.553 69 K HA 0.228 4.547 4.320 -0.002 0.000 0.205 69 K C -0.016 176.623 176.600 0.065 0.000 1.168 69 K CA 0.018 56.340 56.287 0.059 0.000 1.043 69 K CB 0.983 33.530 32.500 0.077 0.000 0.967 69 K HN 0.182 nan 8.250 nan 0.000 0.585 70 T N 3.935 118.518 114.554 0.048 0.000 2.749 70 T HA 0.316 4.665 4.350 -0.002 0.000 0.287 70 T C -2.570 172.116 174.700 -0.024 0.000 0.970 70 T CA -1.568 60.544 62.100 0.021 0.000 0.980 70 T CB 1.276 70.150 68.868 0.011 0.000 0.924 70 T HN -0.076 nan 8.240 nan 0.000 0.456 71 P HA 0.363 nan 4.420 nan 0.000 0.275 71 P C 0.875 178.119 177.300 -0.093 0.000 1.227 71 P CA 0.039 63.110 63.100 -0.048 0.000 0.781 71 P CB 0.434 32.114 31.700 -0.032 0.000 0.906 72 G N 1.219 109.963 108.800 -0.093 0.000 2.249 72 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.273 72 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.273 72 G C 0.400 175.179 174.900 -0.201 0.000 1.036 72 G CA 0.060 45.083 45.100 -0.128 0.000 0.824 72 G HN 0.851 nan 8.290 nan 0.000 0.504 73 A N -1.220 121.495 122.820 -0.175 0.000 2.286 73 A HA 0.858 5.177 4.320 -0.002 0.000 0.286 73 A C 1.465 178.939 177.584 -0.183 0.000 1.097 73 A CA 0.411 52.316 52.037 -0.220 0.000 0.821 73 A CB 1.299 20.214 19.000 -0.142 0.000 1.076 73 A HN 1.495 nan 8.150 nan 0.000 0.490 74 V N -2.281 117.507 119.914 -0.210 0.000 3.480 74 V HA 0.254 4.373 4.120 -0.002 0.000 0.263 74 V C 0.529 176.539 176.094 -0.139 0.000 1.442 74 V CA 0.607 62.814 62.300 -0.154 0.000 1.053 74 V CB -1.243 30.483 31.823 -0.162 0.000 0.846 74 V HN 1.033 nan 8.190 nan 0.000 0.440 75 N N 1.315 119.923 118.700 -0.153 0.000 2.681 75 N HA -0.221 4.518 4.740 -0.002 0.000 0.259 75 N C 0.732 176.074 175.510 -0.281 0.000 1.066 75 N CA 0.895 53.867 53.050 -0.130 0.000 0.717 75 N CB -1.028 37.420 38.487 -0.064 0.000 0.885 75 N HN 0.871 nan 8.380 nan 0.000 0.547 76 A N -0.494 122.191 122.820 -0.226 0.000 2.119 76 A HA -0.024 4.295 4.320 -0.002 0.000 0.217 76 A C 2.222 179.698 177.584 -0.181 0.000 1.153 76 A CA 1.272 53.170 52.037 -0.231 0.000 0.692 76 A CB -0.182 18.776 19.000 -0.069 0.000 0.799 76 A HN 0.678 nan 8.150 nan 0.000 0.458 77 c N -1.620 116.968 118.600 -0.020 0.000 2.696 77 c HA 0.244 4.812 4.570 -0.002 0.000 0.264 77 c C 0.539 174.659 174.090 0.050 0.000 1.288 77 c CA -0.057 56.314 56.329 0.070 0.000 1.717 77 c CB -1.807 40.801 42.510 0.162 0.000 1.893 77 c HN 0.807 nan 8.230 nan 0.000 0.577 78 H N 0.460 119.588 119.070 0.096 0.000 2.591 78 H HA -0.131 4.423 4.556 -0.002 0.000 0.325 78 H C -0.368 174.986 175.328 0.045 0.000 1.096 78 H CA 0.971 57.053 56.048 0.057 0.000 1.108 78 H CB -1.516 28.274 29.762 0.047 0.000 1.590 78 H HN 0.667 nan 8.280 nan 0.000 0.399 79 L N -2.528 118.757 121.223 0.104 0.000 2.710 79 L HA 0.642 4.980 4.340 -0.002 0.000 0.260 79 L C -0.318 176.567 176.870 0.026 0.000 0.993 79 L CA -0.915 53.964 54.840 0.066 0.000 0.877 79 L CB 2.142 44.239 42.059 0.063 0.000 1.461 79 L HN 0.119 nan 8.230 nan 0.000 0.413 80 S N -0.452 115.248 115.700 -0.001 0.000 2.565 80 S HA 0.246 4.714 4.470 -0.002 0.000 0.276 80 S C 0.999 175.540 174.600 -0.099 0.000 1.326 80 S CA -0.441 57.731 58.200 -0.045 0.000 1.045 80 S CB 1.260 64.434 63.200 -0.044 0.000 0.918 80 S HN 0.770 nan 8.310 nan 0.000 0.505 81 c N 2.112 120.587 118.600 -0.209 0.000 2.409 81 c HA -0.092 4.477 4.570 -0.002 0.000 0.284 81 c C 3.121 176.979 174.090 -0.388 0.000 1.354 81 c CA 1.054 57.129 56.329 -0.424 0.000 1.787 81 c CB -2.026 39.880 42.510 -1.007 0.000 1.900 81 c HN 1.079 nan 8.230 nan 0.000 0.520 82 S N 1.603 117.152 115.700 -0.251 0.000 2.442 82 S HA -0.078 4.390 4.470 -0.002 0.000 0.236 82 S C 1.806 176.369 174.600 -0.062 0.000 1.007 82 S CA 1.301 59.422 58.200 -0.131 0.000 0.965 82 S CB -0.384 62.771 63.200 -0.075 0.000 0.773 82 S HN 0.641 nan 8.310 nan 0.000 0.504 83 A N 1.103 123.892 122.820 -0.053 0.000 2.168 83 A HA 0.386 4.705 4.320 -0.002 0.000 0.215 83 A C 1.878 179.466 177.584 0.008 0.000 1.152 83 A CA 0.542 52.572 52.037 -0.011 0.000 0.716 83 A CB -0.493 18.507 19.000 0.001 0.000 0.794 83 A HN 0.592 nan 8.150 nan 0.000 0.465 84 L N -0.845 120.380 121.223 0.002 0.000 2.653 84 L HA 0.288 4.627 4.340 -0.002 0.000 0.231 84 L C 0.615 177.529 176.870 0.073 0.000 1.153 84 L CA 0.056 54.926 54.840 0.051 0.000 0.933 84 L CB 0.135 42.253 42.059 0.098 0.000 1.175 84 L HN 0.278 nan 8.230 nan 0.000 0.473 85 L N -0.486 120.769 121.223 0.054 0.000 3.168 85 L HA 0.254 4.593 4.340 -0.002 0.000 0.277 85 L C 0.049 176.950 176.870 0.052 0.000 1.245 85 L CA -0.088 54.798 54.840 0.078 0.000 1.035 85 L CB 0.415 42.535 42.059 0.100 0.000 1.399 85 L HN 0.224 nan 8.230 nan 0.000 0.580 86 Q N -0.157 119.668 119.800 0.041 0.000 2.215 86 Q HA 0.179 4.517 4.340 -0.002 0.000 0.256 86 Q C 0.187 176.219 176.000 0.052 0.000 0.972 86 Q CA -0.386 55.439 55.803 0.037 0.000 0.889 86 Q CB 1.777 30.532 28.738 0.028 0.000 1.281 86 Q HN -0.009 nan 8.270 nan 0.000 0.456 87 D N 0.374 120.798 120.400 0.040 0.000 2.117 87 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 87 D C 0.418 176.773 176.300 0.092 0.000 0.987 87 D CA 1.054 55.080 54.000 0.043 0.000 0.829 87 D CB 0.145 40.935 40.800 -0.015 0.000 0.961 87 D HN 0.370 nan 8.370 nan 0.000 0.460 88 N N 1.168 119.907 118.700 0.066 0.000 2.430 88 N HA 0.017 4.756 4.740 -0.002 0.000 0.265 88 N C 0.712 176.270 175.510 0.081 0.000 1.100 88 N CA -0.093 53.005 53.050 0.080 0.000 0.961 88 N CB 0.760 39.273 38.487 0.043 0.000 1.075 88 N HN 0.130 nan 8.380 nan 0.000 0.478 89 I N 1.337 121.967 120.570 0.099 0.000 3.855 89 I HA 0.242 4.411 4.170 -0.002 0.000 0.327 89 I C 1.503 177.635 176.117 0.026 0.000 1.359 89 I CA -0.397 60.919 61.300 0.027 0.000 1.142 89 I CB 0.080 38.029 38.000 -0.085 0.000 1.041 89 I HN 0.324 nan 8.210 nan 0.000 0.403 90 A N 1.838 124.674 122.820 0.026 0.000 1.883 90 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 90 A C 1.941 179.529 177.584 0.007 0.000 1.186 90 A CA 2.267 54.308 52.037 0.007 0.000 0.624 90 A CB -0.591 18.413 19.000 0.007 0.000 0.822 90 A HN 0.482 nan 8.150 nan 0.000 0.444 91 D N -0.140 120.273 120.400 0.021 0.000 2.117 91 D HA -0.042 4.596 4.640 -0.002 0.000 0.197 91 D C 2.262 178.590 176.300 0.048 0.000 0.987 91 D CA 1.524 55.541 54.000 0.028 0.000 0.829 91 D CB -0.469 40.350 40.800 0.033 0.000 0.961 91 D HN 0.420 nan 8.370 nan 0.000 0.460 92 A N 0.548 123.414 122.820 0.076 0.000 1.933 92 A HA -0.138 4.180 4.320 -0.002 0.000 0.218 92 A C 2.521 180.242 177.584 0.228 0.000 1.175 92 A CA 1.188 53.329 52.037 0.172 0.000 0.628 92 A CB -0.668 18.401 19.000 0.115 0.000 0.814 92 A HN 0.156 nan 8.150 nan 0.000 0.444 93 V N -0.368 119.623 119.914 0.129 0.000 2.358 93 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 93 V C 3.022 178.981 176.094 -0.225 0.000 1.047 93 V CA 1.763 64.011 62.300 -0.086 0.000 1.035 93 V CB -1.052 30.695 31.823 -0.126 0.000 0.658 93 V HN 0.609 nan 8.190 nan 0.000 0.452 94 A N -1.231 121.513 122.820 -0.126 0.000 1.933 94 A HA -0.274 4.044 4.320 -0.002 0.000 0.218 94 A C 2.388 179.906 177.584 -0.111 0.000 1.175 94 A CA 2.022 53.983 52.037 -0.127 0.000 0.628 94 A CB -1.069 17.899 19.000 -0.054 0.000 0.814 94 A HN 0.603 nan 8.150 nan 0.000 0.444 95 c N -0.907 117.658 118.600 -0.058 0.000 2.457 95 c HA 0.100 4.669 4.570 -0.002 0.000 0.278 95 c C 2.527 176.527 174.090 -0.150 0.000 1.309 95 c CA 0.823 57.124 56.329 -0.047 0.000 1.735 95 c CB -1.496 41.037 42.510 0.038 0.000 1.992 95 c HN 0.651 nan 8.230 nan 0.000 0.493 96 L N 1.129 122.248 121.223 -0.173 0.000 2.046 96 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 96 L C 2.635 179.346 176.870 -0.265 0.000 1.077 96 L CA 1.928 56.631 54.840 -0.229 0.000 0.747 96 L CB -0.653 40.990 42.059 -0.694 0.000 0.896 96 L HN 0.291 nan 8.230 nan 0.000 0.432 97 K N -0.445 119.715 120.400 -0.399 0.000 2.063 97 K HA -0.265 4.054 4.320 -0.002 0.000 0.208 97 K C 2.272 178.834 176.600 -0.064 0.000 1.048 97 K CA 1.785 57.849 56.287 -0.371 0.000 0.928 97 K CB -0.192 31.931 32.500 -0.628 0.000 0.713 97 K HN 0.200 nan 8.250 nan 0.000 0.442 98 R N 1.170 121.606 120.500 -0.107 0.000 2.075 98 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 98 R C 1.854 178.038 176.300 -0.194 0.000 1.126 98 R CA 1.330 57.401 56.100 -0.049 0.000 0.963 98 R CB -0.683 29.619 30.300 0.003 0.000 0.858 98 R HN -0.040 nan 8.270 nan 0.000 0.435 99 V N 0.638 120.239 119.914 -0.521 0.000 2.255 99 V HA -0.252 3.866 4.120 -0.002 0.000 0.247 99 V C 2.309 178.209 176.094 -0.323 0.000 1.051 99 V CA 1.962 63.674 62.300 -0.979 0.000 1.018 99 V CB -0.585 30.508 31.823 -1.217 0.000 0.641 99 V HN 0.377 nan 8.190 nan 0.000 0.445 100 V N -0.838 119.088 119.914 0.019 0.000 2.867 100 V HA -0.214 3.905 4.120 -0.002 0.000 0.260 100 V C 2.297 178.456 176.094 0.108 0.000 1.099 100 V CA 1.837 64.250 62.300 0.188 0.000 1.122 100 V CB -1.188 30.885 31.823 0.417 0.000 0.708 100 V HN 0.383 nan 8.190 nan 0.000 0.490 101 R N 0.094 120.648 120.500 0.089 0.000 2.280 101 R HA 0.044 4.383 4.340 -0.002 0.000 0.207 101 R C 0.539 176.878 176.300 0.065 0.000 1.043 101 R CA 0.309 56.456 56.100 0.079 0.000 1.006 101 R CB -0.172 30.188 30.300 0.100 0.000 0.885 101 R HN 0.549 nan 8.270 nan 0.000 0.467 102 D N -0.723 119.721 120.400 0.074 0.000 2.358 102 D HA 0.060 4.699 4.640 -0.002 0.000 0.244 102 D C -1.458 174.864 176.300 0.036 0.000 1.163 102 D CA -1.774 52.277 54.000 0.085 0.000 0.945 102 D CB 0.839 41.739 40.800 0.168 0.000 1.152 102 D HN -0.211 nan 8.370 nan 0.000 0.451 103 P HA -0.219 nan 4.420 nan 0.000 0.218 103 P C 1.036 178.333 177.300 -0.003 0.000 1.154 103 P CA 1.351 64.454 63.100 0.005 0.000 0.872 103 P CB 0.197 31.897 31.700 -0.001 0.000 0.790 104 Q N -0.826 118.968 119.800 -0.009 0.000 2.364 104 Q HA 0.010 4.349 4.340 -0.002 0.000 0.207 104 Q C 1.182 177.171 176.000 -0.019 0.000 0.970 104 Q CA 0.796 56.590 55.803 -0.015 0.000 0.888 104 Q CB -0.576 28.144 28.738 -0.031 0.000 0.951 104 Q HN 0.175 nan 8.270 nan 0.000 0.469 105 G N 1.015 109.805 108.800 -0.017 0.000 2.574 105 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.282 105 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.282 105 G C 0.454 175.346 174.900 -0.013 0.000 1.257 105 G CA 0.104 45.193 45.100 -0.020 0.000 0.956 105 G HN 0.504 nan 8.290 nan 0.000 0.560 106 I N 1.070 121.561 120.570 -0.131 0.000 2.850 106 I HA -0.026 4.142 4.170 -0.002 0.000 0.266 106 I C 2.564 178.587 176.117 -0.157 0.000 1.257 106 I CA 1.482 62.638 61.300 -0.241 0.000 1.465 106 I CB -0.163 37.201 38.000 -1.060 0.000 1.091 106 I HN 0.478 nan 8.210 nan 0.000 0.467 107 R N 0.327 120.787 120.500 -0.068 0.000 2.357 107 R HA -0.007 4.331 4.340 -0.002 0.000 0.202 107 R C 2.111 178.472 176.300 0.102 0.000 1.047 107 R CA 0.696 56.871 56.100 0.126 0.000 1.034 107 R CB -0.221 30.151 30.300 0.119 0.000 0.875 107 R HN 0.441 nan 8.270 nan 0.000 0.473 108 A N 0.292 123.107 122.820 -0.007 0.000 2.067 108 A HA -0.091 4.227 4.320 -0.002 0.000 0.219 108 A C 0.309 177.764 177.584 -0.216 0.000 1.158 108 A CA 0.408 52.312 52.037 -0.223 0.000 0.661 108 A CB -0.017 18.630 19.000 -0.588 0.000 0.801 108 A HN 0.281 nan 8.150 nan 0.000 0.452 109 W N 0.335 121.670 121.300 0.058 0.000 2.311 109 W HA 0.373 5.031 4.660 -0.003 0.000 0.317 109 W C 0.564 177.198 176.519 0.192 0.000 1.065 109 W CA -0.765 56.657 57.345 0.128 0.000 1.364 109 W CB 1.103 30.643 29.460 0.134 0.000 1.233 109 W HN -0.024 nan 8.180 nan 0.000 0.409 110 V N 3.675 123.767 119.914 0.297 0.000 2.407 110 V HA -0.321 3.797 4.120 -0.002 0.000 0.248 110 V C 2.277 178.489 176.094 0.197 0.000 1.055 110 V CA 2.544 64.969 62.300 0.209 0.000 1.049 110 V CB -0.965 30.935 31.823 0.128 0.000 0.662 110 V HN 0.698 nan 8.190 nan 0.000 0.455 111 A N -0.765 122.203 122.820 0.247 0.000 1.902 111 A HA -0.279 4.039 4.320 -0.002 0.000 0.217 111 A C 1.967 179.621 177.584 0.117 0.000 1.181 111 A CA 1.893 54.037 52.037 0.178 0.000 0.623 111 A CB -0.900 18.267 19.000 0.279 0.000 0.818 111 A HN 0.757 nan 8.150 nan 0.000 0.443 112 W N 0.481 121.822 121.300 0.068 0.000 2.358 112 W HA -0.158 4.500 4.660 -0.003 0.000 0.303 112 W C 2.328 178.810 176.519 -0.062 0.000 1.208 112 W CA 1.884 59.217 57.345 -0.020 0.000 1.274 112 W CB -0.143 29.315 29.460 -0.004 0.000 1.138 112 W HN 0.263 nan 8.180 nan 0.000 0.515 113 R N 0.167 120.747 120.500 0.133 0.000 2.096 113 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 113 R C 1.850 177.981 176.300 -0.282 0.000 1.127 113 R CA 1.902 57.934 56.100 -0.114 0.000 0.968 113 R CB -0.395 29.995 30.300 0.151 0.000 0.861 113 R HN 0.168 nan 8.270 nan 0.000 0.440 114 N N -0.101 118.472 118.700 -0.212 0.000 2.333 114 N HA -0.064 4.674 4.740 -0.002 0.000 0.178 114 N C 0.967 176.230 175.510 -0.412 0.000 1.018 114 N CA 0.990 53.886 53.050 -0.257 0.000 0.882 114 N CB 0.194 38.571 38.487 -0.182 0.000 0.984 114 N HN 0.229 nan 8.380 nan 0.000 0.434 115 R N -1.208 118.954 120.500 -0.563 0.000 2.446 115 R HA 0.373 4.712 4.340 -0.002 0.000 0.254 115 R C 0.820 176.758 176.300 -0.604 0.000 0.918 115 R CA 0.113 55.747 56.100 -0.777 0.000 1.069 115 R CB -0.195 29.107 30.300 -1.664 0.000 1.194 115 R HN 0.195 nan 8.270 nan 0.000 0.534 116 c N 0.198 118.398 118.600 -0.665 0.000 2.683 116 c HA 0.180 4.749 4.570 -0.002 0.000 0.491 116 c C 1.213 174.794 174.090 -0.847 0.000 1.342 116 c CA -0.313 55.597 56.329 -0.698 0.000 2.476 116 c CB 0.015 42.033 42.510 -0.819 0.000 3.150 116 c HN 0.416 nan 8.230 nan 0.000 0.551 117 Q N 2.234 121.237 119.800 -1.327 0.000 2.269 117 Q HA -0.012 4.327 4.340 -0.002 0.000 0.300 117 Q C 0.084 175.803 176.000 -0.468 0.000 1.070 117 Q CA 0.900 56.058 55.803 -1.076 0.000 0.957 117 Q CB 0.143 28.233 28.738 -1.079 0.000 1.131 117 Q HN 0.545 nan 8.270 nan 0.000 0.377 118 N N 1.422 119.960 118.700 -0.271 0.000 2.863 118 N HA -0.194 4.544 4.740 -0.002 0.000 0.245 118 N C -1.247 174.188 175.510 -0.126 0.000 1.001 118 N CA 1.624 54.585 53.050 -0.149 0.000 0.901 118 N CB -0.786 37.621 38.487 -0.133 0.000 1.124 118 N HN 0.665 nan 8.380 nan 0.000 0.582 119 R N 0.106 120.517 120.500 -0.150 0.000 2.873 119 R HA 0.426 4.765 4.340 -0.002 0.000 0.264 119 R C -0.397 175.886 176.300 -0.028 0.000 1.026 119 R CA -0.944 55.102 56.100 -0.090 0.000 1.002 119 R CB 1.279 31.512 30.300 -0.111 0.000 1.174 119 R HN -0.085 nan 8.270 nan 0.000 0.488 120 D N 1.722 122.127 120.400 0.008 0.000 2.401 120 D HA 0.047 4.686 4.640 -0.002 0.000 0.254 120 D C 0.450 176.824 176.300 0.123 0.000 1.192 120 D CA 0.166 54.193 54.000 0.045 0.000 0.885 120 D CB 1.309 42.127 40.800 0.029 0.000 1.147 120 D HN 0.439 nan 8.370 nan 0.000 0.478 121 V N 1.899 121.914 119.914 0.168 0.000 3.159 121 V HA 0.295 4.413 4.120 -0.002 0.000 0.333 121 V C 1.814 178.099 176.094 0.319 0.000 1.424 121 V CA -0.437 62.088 62.300 0.375 0.000 1.125 121 V CB 0.159 32.152 31.823 0.282 0.000 1.075 121 V HN 0.288 nan 8.190 nan 0.000 0.482 122 R N 1.981 122.568 120.500 0.145 0.000 2.096 122 R HA -0.152 4.187 4.340 -0.002 0.000 0.235 122 R C 2.459 178.790 176.300 0.051 0.000 1.127 122 R CA 2.300 58.455 56.100 0.091 0.000 0.968 122 R CB -0.395 29.933 30.300 0.046 0.000 0.861 122 R HN 0.890 nan 8.270 nan 0.000 0.440 123 Q N -0.931 118.838 119.800 -0.051 0.000 2.152 123 Q HA -0.242 4.096 4.340 -0.002 0.000 0.206 123 Q C 1.079 176.968 176.000 -0.185 0.000 0.985 123 Q CA 1.815 57.508 55.803 -0.183 0.000 0.863 123 Q CB -0.561 27.963 28.738 -0.356 0.000 0.904 123 Q HN 0.443 nan 8.270 nan 0.000 0.422 124 Y N 1.016 121.375 120.300 0.098 0.000 2.574 124 Y HA -0.044 4.504 4.550 -0.003 0.000 0.294 124 Y C 1.982 177.937 175.900 0.092 0.000 1.142 124 Y CA 0.980 59.154 58.100 0.124 0.000 1.314 124 Y CB 0.302 38.861 38.460 0.164 0.000 0.991 124 Y HN 0.245 nan 8.280 nan 0.000 0.555 125 V N -4.785 115.230 119.914 0.170 0.000 3.451 125 V HA 0.221 4.340 4.120 -0.002 0.000 0.288 125 V C 0.313 176.445 176.094 0.064 0.000 1.502 125 V CA -0.447 61.921 62.300 0.113 0.000 1.026 125 V CB -0.025 31.866 31.823 0.114 0.000 0.840 125 V HN -0.162 nan 8.190 nan 0.000 0.437 126 Q N 2.271 122.098 119.800 0.044 0.000 2.263 126 Q HA 0.414 4.752 4.340 -0.002 0.000 0.289 126 Q C 1.433 177.444 176.000 0.018 0.000 1.061 126 Q CA 1.480 57.296 55.803 0.022 0.000 0.927 126 Q CB 0.265 29.004 28.738 0.002 0.000 1.154 126 Q HN 1.062 nan 8.270 nan 0.000 0.378 127 G N 1.889 110.700 108.800 0.017 0.000 2.176 127 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.253 127 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.253 127 G C 0.786 175.696 174.900 0.016 0.000 0.979 127 G CA 0.157 45.265 45.100 0.014 0.000 0.641 127 G HN 0.657 nan 8.290 nan 0.000 0.530 128 c N 0.730 119.343 118.600 0.021 0.000 2.696 128 c HA 0.537 5.105 4.570 -0.002 0.000 0.264 128 c C 2.300 176.401 174.090 0.019 0.000 1.288 128 c CA 0.593 56.934 56.329 0.020 0.000 1.717 128 c CB -0.850 41.675 42.510 0.024 0.000 1.893 128 c HN 2.061 nan 8.230 nan 0.000 0.577 129 G N 1.650 110.462 108.800 0.020 0.000 2.273 129 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.280 129 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.280 129 G C 0.028 174.940 174.900 0.021 0.000 1.047 129 G CA 0.693 45.804 45.100 0.018 0.000 0.869 129 G HN 0.977 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.930 119.914 0.026 0.000 2.409 130 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 130 V CA 0.000 62.318 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556