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 3bz2_1_H DATA FIRST_RESID 2 DATA SEQUENCE ARRTWLGDIL RPLNSEYGKV APGWGTTPLM AVFMGLFLVF LLIILEIYNS DATA SEQUENCE TLILDGVNVS WKALG 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 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 R N 0.972 121.472 120.500 -0.001 0.000 3.009 3 R HA 0.292 4.632 4.340 -0.000 0.000 0.278 3 R C -0.935 175.369 176.300 0.007 0.000 1.515 3 R CA -0.430 55.673 56.100 0.005 0.000 1.055 3 R CB 0.716 31.020 30.300 0.007 0.000 1.345 3 R HN 0.862 nan 8.270 nan 0.000 0.421 4 R N 1.117 121.623 120.500 0.009 0.000 2.707 4 R HA 0.315 4.655 4.340 -0.000 0.000 0.270 4 R C -0.092 176.226 176.300 0.030 0.000 1.083 4 R CA 0.463 56.570 56.100 0.011 0.000 1.182 4 R CB 1.146 31.451 30.300 0.010 0.000 1.084 4 R HN 0.711 nan 8.270 nan 0.000 0.528 5 T N -3.288 111.290 114.554 0.039 0.000 2.840 5 T HA 0.088 4.438 4.350 -0.000 0.000 0.317 5 T C 0.235 175.006 174.700 0.119 0.000 1.401 5 T CA -0.992 61.162 62.100 0.089 0.000 1.028 5 T CB 0.737 69.659 68.868 0.089 0.000 1.317 5 T HN 0.819 nan 8.240 nan 0.000 0.495 6 W N 1.913 123.210 121.300 -0.004 0.000 2.274 6 W HA -0.232 4.428 4.660 -0.000 0.000 0.333 6 W C 1.948 178.464 176.519 -0.004 0.000 1.290 6 W CA 2.247 59.590 57.345 -0.004 0.000 1.208 6 W CB -0.854 28.604 29.460 -0.003 0.000 1.155 6 W HN 0.693 nan 8.180 nan 0.000 0.462 7 L N 1.671 122.869 121.223 -0.042 0.000 2.051 7 L HA -0.114 4.226 4.340 -0.000 0.000 0.214 7 L C 2.533 179.249 176.870 -0.257 0.000 1.076 7 L CA 2.857 57.485 54.840 -0.354 0.000 0.758 7 L CB -1.565 40.518 42.059 0.039 0.000 0.890 7 L HN 0.262 nan 8.230 nan 0.000 0.433 8 G N -1.392 107.346 108.800 -0.103 0.000 2.440 8 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 8 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 8 G C 1.257 176.088 174.900 -0.115 0.000 1.154 8 G CA 1.000 46.050 45.100 -0.082 0.000 0.767 8 G HN 0.440 nan 8.290 nan 0.000 0.552 9 D N 0.714 121.031 120.400 -0.138 0.000 2.103 9 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 9 D C 2.609 178.799 176.300 -0.183 0.000 0.978 9 D CA 0.471 54.392 54.000 -0.132 0.000 0.829 9 D CB -0.367 40.370 40.800 -0.105 0.000 0.981 9 D HN 0.393 nan 8.370 nan 0.000 0.464 10 I N 0.417 120.801 120.570 -0.311 0.000 2.315 10 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 10 I C 1.937 177.923 176.117 -0.218 0.000 1.125 10 I CA 0.939 62.045 61.300 -0.324 0.000 1.392 10 I CB -0.214 37.449 38.000 -0.561 0.000 1.065 10 I HN -0.023 nan 8.210 nan 0.000 0.424 11 L N -0.182 120.926 121.223 -0.192 0.000 2.554 11 L HA 0.078 4.418 4.340 -0.000 0.000 0.225 11 L C 2.395 179.211 176.870 -0.091 0.000 1.104 11 L CA -0.089 54.674 54.840 -0.128 0.000 0.866 11 L CB -0.309 41.681 42.059 -0.115 0.000 1.047 11 L HN 0.090 nan 8.230 nan 0.000 0.468 12 R N 1.909 122.354 120.500 -0.091 0.000 2.140 12 R HA -0.172 4.168 4.340 -0.000 0.000 0.250 12 R C -0.611 175.659 176.300 -0.049 0.000 1.150 12 R CA 2.215 58.277 56.100 -0.064 0.000 0.966 12 R CB -1.820 28.443 30.300 -0.061 0.000 0.869 12 R HN 0.229 nan 8.270 nan 0.000 0.445 13 P HA -0.159 nan 4.420 nan 0.000 0.213 13 P C 1.456 178.738 177.300 -0.031 0.000 1.170 13 P CA 1.445 64.523 63.100 -0.037 0.000 0.893 13 P CB -0.249 31.427 31.700 -0.041 0.000 0.784 14 L N -1.096 120.105 121.223 -0.038 0.000 2.151 14 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 14 L C 1.274 178.131 176.870 -0.022 0.000 1.084 14 L CA 1.393 56.215 54.840 -0.031 0.000 0.764 14 L CB -1.289 40.746 42.059 -0.039 0.000 0.891 14 L HN 0.127 nan 8.230 nan 0.000 0.435 15 N N -0.943 117.741 118.700 -0.026 0.000 2.626 15 N HA 0.184 4.924 4.740 -0.000 0.000 0.249 15 N C 0.079 175.581 175.510 -0.012 0.000 1.021 15 N CA 0.421 53.459 53.050 -0.020 0.000 0.886 15 N CB 0.946 39.412 38.487 -0.035 0.000 1.149 15 N HN 0.113 nan 8.380 nan 0.000 0.517 16 S N 1.248 116.955 115.700 0.012 0.000 2.323 16 S HA 0.019 4.489 4.470 -0.000 0.000 0.233 16 S C 0.366 175.003 174.600 0.063 0.000 0.898 16 S CA -0.428 57.788 58.200 0.026 0.000 1.321 16 S CB -0.465 62.739 63.200 0.007 0.000 0.921 16 S HN 0.363 nan 8.310 nan 0.000 0.398 17 E N 2.030 122.261 120.200 0.052 0.000 2.352 17 E HA 0.093 4.443 4.350 -0.000 0.000 0.197 17 E C 0.628 177.286 176.600 0.096 0.000 1.224 17 E CA -0.226 56.205 56.400 0.051 0.000 1.118 17 E CB -0.344 29.369 29.700 0.022 0.000 1.198 17 E HN 0.519 nan 8.360 nan 0.000 0.454 18 Y N 1.550 121.837 120.300 -0.021 0.000 1.473 18 Y HA -0.345 4.205 4.550 -0.000 0.000 0.116 18 Y C 2.229 178.117 175.900 -0.021 0.000 0.702 18 Y CA 2.137 60.224 58.100 -0.020 0.000 0.536 18 Y CB -1.085 37.364 38.460 -0.018 0.000 0.627 18 Y HN 0.146 nan 8.280 nan 0.000 0.739 19 G N 0.562 108.951 108.800 -0.685 0.000 2.615 19 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.213 19 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.213 19 G C 0.668 175.411 174.900 -0.262 0.000 1.135 19 G CA 0.668 45.384 45.100 -0.641 0.000 0.772 19 G HN 0.759 nan 8.290 nan 0.000 0.542 20 K N 0.501 120.816 120.400 -0.142 0.000 2.405 20 K HA 0.439 4.759 4.320 -0.000 0.000 0.276 20 K C 0.199 176.754 176.600 -0.076 0.000 1.099 20 K CA 0.558 56.795 56.287 -0.082 0.000 1.120 20 K CB -0.511 31.965 32.500 -0.040 0.000 0.877 20 K HN 1.039 nan 8.250 nan 0.000 0.472 21 V N -0.774 119.094 119.914 -0.076 0.000 2.960 21 V HA 0.923 5.043 4.120 -0.000 0.000 0.315 21 V C 0.287 176.352 176.094 -0.049 0.000 1.087 21 V CA -0.662 61.597 62.300 -0.067 0.000 0.982 21 V CB 1.662 33.435 31.823 -0.082 0.000 1.039 21 V HN 1.204 nan 8.190 nan 0.000 0.437 22 A N 4.142 126.936 122.820 -0.042 0.000 2.332 22 A HA 0.823 5.143 4.320 -0.000 0.000 0.258 22 A C -2.033 175.536 177.584 -0.025 0.000 1.087 22 A CA -1.185 50.836 52.037 -0.026 0.000 0.802 22 A CB -0.237 18.752 19.000 -0.019 0.000 1.042 22 A HN 0.960 nan 8.150 nan 0.000 0.489 23 P HA 0.494 nan 4.420 nan 0.000 0.288 23 P C 0.649 177.968 177.300 0.032 0.000 1.267 23 P CA 0.951 64.054 63.100 0.005 0.000 0.815 23 P CB 1.223 32.931 31.700 0.013 0.000 0.989 24 G N 2.405 111.230 108.800 0.040 0.000 2.574 24 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.286 24 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.286 24 G C -0.235 174.712 174.900 0.078 0.000 1.212 24 G CA 0.186 45.357 45.100 0.119 0.000 0.979 24 G HN 0.498 nan 8.290 nan 0.000 0.557 25 W N 3.505 124.804 121.300 -0.001 0.000 3.447 25 W HA 0.470 5.130 4.660 -0.000 0.000 0.348 25 W C 2.031 178.552 176.519 0.003 0.000 1.220 25 W CA 0.555 57.901 57.345 0.002 0.000 1.809 25 W CB -0.588 28.875 29.460 0.006 0.000 1.040 25 W HN 1.218 nan 8.180 nan 0.000 0.735 26 G N 1.358 110.227 108.800 0.116 0.000 2.896 26 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.656 26 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.656 26 G C 1.280 176.233 174.900 0.089 0.000 1.036 26 G CA 2.290 47.432 45.100 0.071 0.000 0.822 26 G HN 0.253 nan 8.290 nan 0.000 0.897 27 T N -0.724 113.863 114.554 0.054 0.000 3.148 27 T HA 0.170 4.519 4.350 -0.000 0.000 0.253 27 T C 2.177 176.930 174.700 0.088 0.000 1.134 27 T CA 1.485 63.622 62.100 0.061 0.000 1.051 27 T CB -0.281 68.601 68.868 0.024 0.000 0.959 27 T HN 0.536 nan 8.240 nan 0.000 0.525 28 T N 3.390 118.005 114.554 0.101 0.000 2.567 28 T HA -0.175 4.175 4.350 -0.000 0.000 0.261 28 T C -0.155 174.649 174.700 0.173 0.000 1.123 28 T CA 2.267 64.446 62.100 0.132 0.000 1.166 28 T CB -1.517 67.466 68.868 0.192 0.000 0.860 28 T HN 0.438 nan 8.240 nan 0.000 0.436 29 P HA -0.101 nan 4.420 nan 0.000 0.216 29 P C 1.802 179.189 177.300 0.145 0.000 1.153 29 P CA 1.146 64.342 63.100 0.161 0.000 0.858 29 P CB -0.234 31.542 31.700 0.127 0.000 0.789 30 L N -0.800 120.513 121.223 0.151 0.000 2.083 30 L HA -0.078 4.261 4.340 -0.000 0.000 0.209 30 L C 2.751 179.803 176.870 0.303 0.000 1.083 30 L CA 1.752 56.713 54.840 0.202 0.000 0.752 30 L CB -1.350 40.823 42.059 0.190 0.000 0.899 30 L HN -0.126 nan 8.230 nan 0.000 0.433 31 M N -0.684 119.040 119.600 0.205 0.000 2.086 31 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 31 M C 2.031 178.463 176.300 0.220 0.000 1.067 31 M CA 1.990 57.399 55.300 0.182 0.000 1.116 31 M CB -0.282 32.362 32.600 0.075 0.000 1.348 31 M HN 0.331 nan 8.290 nan 0.000 0.407 32 A N -0.297 122.627 122.820 0.174 0.000 2.234 32 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 32 A C 1.821 179.492 177.584 0.144 0.000 1.167 32 A CA 1.458 53.585 52.037 0.151 0.000 0.698 32 A CB -0.758 18.325 19.000 0.138 0.000 0.779 32 A HN 0.481 nan 8.150 nan 0.000 0.475 33 V N -2.190 117.823 119.914 0.164 0.000 2.581 33 V HA -0.038 4.082 4.120 -0.000 0.000 0.240 33 V C 2.029 178.153 176.094 0.050 0.000 1.054 33 V CA 1.103 63.442 62.300 0.064 0.000 1.076 33 V CB -0.868 30.933 31.823 -0.036 0.000 0.748 33 V HN 0.523 nan 8.190 nan 0.000 0.474 34 F N -0.226 119.754 119.950 0.049 0.000 2.134 34 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 34 F C 2.450 178.314 175.800 0.107 0.000 1.097 34 F CA 2.049 60.079 58.000 0.050 0.000 1.264 34 F CB -0.548 38.455 39.000 0.004 0.000 1.001 34 F HN 0.037 nan 8.300 nan 0.000 0.479 35 M N 0.094 119.878 119.600 0.307 0.000 2.082 35 M HA -0.177 4.303 4.480 -0.000 0.000 0.258 35 M C 2.406 178.854 176.300 0.246 0.000 1.069 35 M CA 2.273 57.731 55.300 0.264 0.000 1.102 35 M CB -0.799 31.916 32.600 0.192 0.000 1.336 35 M HN 0.220 nan 8.290 nan 0.000 0.404 36 G N -0.208 108.695 108.800 0.171 0.000 2.443 36 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 36 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 36 G C 1.429 176.411 174.900 0.136 0.000 1.131 36 G CA 0.432 45.607 45.100 0.125 0.000 0.775 36 G HN 0.430 nan 8.290 nan 0.000 0.547 37 L N -0.843 120.471 121.223 0.151 0.000 2.072 37 L HA 0.064 4.403 4.340 -0.000 0.000 0.205 37 L C 2.516 179.568 176.870 0.303 0.000 1.079 37 L CA 0.650 55.581 54.840 0.151 0.000 0.752 37 L CB -0.303 41.792 42.059 0.059 0.000 0.906 37 L HN 0.211 nan 8.230 nan 0.000 0.436 38 F N 0.544 120.603 119.950 0.182 0.000 2.102 38 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 38 F C 2.283 178.208 175.800 0.208 0.000 1.105 38 F CA 1.429 59.595 58.000 0.277 0.000 1.239 38 F CB -0.509 38.627 39.000 0.226 0.000 0.991 38 F HN -0.081 nan 8.300 nan 0.000 0.474 39 L N -0.551 120.767 121.223 0.160 0.000 2.043 39 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 39 L C 2.123 178.978 176.870 -0.024 0.000 1.075 39 L CA 1.583 56.411 54.840 -0.019 0.000 0.752 39 L CB -0.470 41.614 42.059 0.042 0.000 0.891 39 L HN 0.026 nan 8.230 nan 0.000 0.432 40 V N -0.513 119.442 119.914 0.068 0.000 2.453 40 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 40 V C 2.176 178.334 176.094 0.107 0.000 1.048 40 V CA 1.650 63.990 62.300 0.066 0.000 1.049 40 V CB -0.760 31.110 31.823 0.080 0.000 0.672 40 V HN 0.559 nan 8.190 nan 0.000 0.457 41 F N 1.111 121.061 119.950 0.001 0.000 2.095 41 F HA -0.175 4.352 4.527 0.000 0.000 0.298 41 F C 1.972 177.741 175.800 -0.053 0.000 1.104 41 F CA 1.596 59.605 58.000 0.014 0.000 1.232 41 F CB -0.680 38.390 39.000 0.117 0.000 0.987 41 F HN 0.052 nan 8.300 nan 0.000 0.475 42 L N -0.141 120.774 121.223 -0.514 0.000 1.989 42 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 42 L C 2.598 179.277 176.870 -0.319 0.000 1.071 42 L CA 1.549 56.010 54.840 -0.631 0.000 0.749 42 L CB -1.111 40.578 42.059 -0.617 0.000 0.890 42 L HN 0.304 nan 8.230 nan 0.000 0.431 43 L N -0.032 121.077 121.223 -0.191 0.000 2.129 43 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 43 L C 2.285 179.111 176.870 -0.073 0.000 1.087 43 L CA 1.686 56.462 54.840 -0.107 0.000 0.757 43 L CB -0.225 41.797 42.059 -0.061 0.000 0.896 43 L HN 0.115 nan 8.230 nan 0.000 0.434 44 I N -0.374 120.164 120.570 -0.053 0.000 2.141 44 I HA -0.270 3.900 4.170 -0.000 0.000 0.236 44 I C 2.415 178.518 176.117 -0.024 0.000 1.071 44 I CA 1.713 63.010 61.300 -0.005 0.000 1.345 44 I CB -0.415 37.627 38.000 0.070 0.000 1.066 44 I HN 0.367 nan 8.210 nan 0.000 0.406 45 I N -0.103 120.423 120.570 -0.074 0.000 2.423 45 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 45 I C 2.413 178.512 176.117 -0.031 0.000 1.151 45 I CA 1.406 62.667 61.300 -0.064 0.000 1.421 45 I CB -0.257 37.654 38.000 -0.148 0.000 1.079 45 I HN 0.214 nan 8.210 nan 0.000 0.431 46 L N 1.861 123.041 121.223 -0.072 0.000 1.973 46 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 46 L C 2.459 179.333 176.870 0.007 0.000 1.073 46 L CA 1.877 56.695 54.840 -0.037 0.000 0.746 46 L CB -1.154 40.852 42.059 -0.089 0.000 0.891 46 L HN 0.236 nan 8.230 nan 0.000 0.433 47 E N -0.349 119.843 120.200 -0.014 0.000 2.333 47 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 47 E C 2.209 178.820 176.600 0.019 0.000 1.010 47 E CA 1.399 57.799 56.400 -0.000 0.000 0.841 47 E CB -0.234 29.461 29.700 -0.008 0.000 0.757 47 E HN 0.618 nan 8.360 nan 0.000 0.508 48 I N -0.340 120.245 120.570 0.025 0.000 2.406 48 I HA -0.216 3.953 4.170 -0.000 0.000 0.249 48 I C 2.133 178.276 176.117 0.044 0.000 1.122 48 I CA 0.592 61.902 61.300 0.016 0.000 1.431 48 I CB -0.070 37.925 38.000 -0.008 0.000 1.087 48 I HN 0.097 nan 8.210 nan 0.000 0.424 49 Y N 1.265 121.529 120.300 -0.060 0.000 2.242 49 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 49 Y C 2.105 177.967 175.900 -0.062 0.000 1.137 49 Y CA 1.296 59.353 58.100 -0.070 0.000 1.181 49 Y CB -0.545 37.868 38.460 -0.079 0.000 0.989 49 Y HN 0.197 nan 8.280 nan 0.000 0.527 50 N N -0.498 118.286 118.700 0.140 0.000 2.449 50 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 50 N C 0.229 175.762 175.510 0.038 0.000 1.161 50 N CA 0.744 53.824 53.050 0.051 0.000 0.863 50 N CB -0.060 38.428 38.487 0.002 0.000 0.980 50 N HN 0.064 nan 8.380 nan 0.000 0.458 51 S N -0.963 114.764 115.700 0.045 0.000 3.473 51 S HA -0.146 4.324 4.470 -0.000 0.000 0.339 51 S C 0.888 175.495 174.600 0.011 0.000 1.148 51 S CA 0.961 59.174 58.200 0.021 0.000 0.969 51 S CB -1.489 61.723 63.200 0.019 0.000 0.936 51 S HN 0.530 nan 8.310 nan 0.000 0.530 52 T N 0.168 114.728 114.554 0.010 0.000 3.044 52 T HA 0.249 4.599 4.350 -0.000 0.000 0.255 52 T C 0.615 175.317 174.700 0.003 0.000 1.073 52 T CA 0.486 62.588 62.100 0.003 0.000 1.125 52 T CB 0.169 69.037 68.868 -0.001 0.000 0.908 52 T HN 0.500 nan 8.240 nan 0.000 0.480 53 L N 2.792 124.018 121.223 0.004 0.000 2.366 53 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 53 L C -1.257 175.613 176.870 0.001 0.000 1.010 53 L CA -0.860 53.982 54.840 0.003 0.000 0.879 53 L CB 0.447 42.509 42.059 0.005 0.000 1.228 53 L HN -0.045 nan 8.230 nan 0.000 0.439 54 I N 4.926 125.496 120.570 0.000 0.000 2.532 54 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 54 I C -0.081 176.034 176.117 -0.003 0.000 1.014 54 I CA -0.517 60.782 61.300 -0.003 0.000 1.340 54 I CB 1.373 39.371 38.000 -0.002 0.000 1.422 54 I HN 0.548 nan 8.210 nan 0.000 0.528 55 L N 4.345 125.564 121.223 -0.006 0.000 2.568 55 L HA 0.212 4.552 4.340 -0.000 0.000 0.262 55 L C -1.061 175.805 176.870 -0.007 0.000 0.980 55 L CA -1.078 53.759 54.840 -0.005 0.000 0.882 55 L CB 1.652 43.709 42.059 -0.004 0.000 1.198 55 L HN 0.563 nan 8.230 nan 0.000 0.425 56 D N 1.845 122.242 120.400 -0.004 0.000 2.586 56 D HA 0.297 4.937 4.640 -0.000 0.000 0.234 56 D C 1.217 177.514 176.300 -0.006 0.000 1.132 56 D CA 0.997 54.995 54.000 -0.004 0.000 0.860 56 D CB 0.905 41.704 40.800 -0.002 0.000 1.159 56 D HN 0.749 nan 8.370 nan 0.000 0.490 57 G N 0.786 109.581 108.800 -0.008 0.000 2.436 57 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.204 57 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.204 57 G C -0.064 174.827 174.900 -0.015 0.000 1.026 57 G CA -0.145 44.950 45.100 -0.009 0.000 0.658 57 G HN 0.830 nan 8.290 nan 0.000 0.499 58 V N 2.399 122.301 119.914 -0.019 0.000 2.311 58 V HA 0.694 4.814 4.120 -0.000 0.000 0.275 58 V C -0.348 175.723 176.094 -0.038 0.000 1.022 58 V CA -0.323 61.958 62.300 -0.033 0.000 0.830 58 V CB 1.027 32.829 31.823 -0.035 0.000 1.012 58 V HN 0.476 nan 8.190 nan 0.000 0.452 59 N N 5.241 123.915 118.700 -0.043 0.000 2.621 59 N HA 0.234 4.974 4.740 -0.000 0.000 0.237 59 N C -0.159 175.307 175.510 -0.073 0.000 0.997 59 N CA -0.605 52.420 53.050 -0.042 0.000 0.918 59 N CB 1.585 40.058 38.487 -0.023 0.000 1.122 59 N HN 0.436 nan 8.380 nan 0.000 0.510 60 V N 1.239 121.100 119.914 -0.089 0.000 1.909 60 V HA 0.326 4.446 4.120 -0.000 0.000 0.253 60 V C 0.174 176.178 176.094 -0.150 0.000 1.734 60 V CA -0.174 62.038 62.300 -0.147 0.000 1.661 60 V CB -1.724 30.015 31.823 -0.140 0.000 1.552 60 V HN 0.482 nan 8.190 nan 0.000 0.506 61 S N -0.192 115.418 115.700 -0.151 0.000 2.671 61 S HA 0.501 4.971 4.470 -0.000 0.000 0.277 61 S C -0.104 174.403 174.600 -0.155 0.000 1.165 61 S CA -0.741 57.372 58.200 -0.144 0.000 0.822 61 S CB 1.202 64.398 63.200 -0.007 0.000 1.150 61 S HN 0.578 nan 8.310 nan 0.000 0.479 62 W N 1.618 122.919 121.300 0.002 0.000 2.421 62 W HA 0.003 4.663 4.660 -0.000 0.000 0.270 62 W C 1.284 177.801 176.519 -0.003 0.000 1.233 62 W CA 0.371 57.717 57.345 0.001 0.000 1.226 62 W CB 0.000 29.465 29.460 0.007 0.000 1.121 62 W HN 0.275 nan 8.180 nan 0.000 0.579 63 K N 0.205 120.713 120.400 0.179 0.000 2.400 63 K HA 0.241 4.561 4.320 -0.000 0.000 0.253 63 K C 1.267 177.899 176.600 0.054 0.000 1.076 63 K CA 0.743 57.093 56.287 0.105 0.000 0.887 63 K CB -0.572 31.972 32.500 0.073 0.000 1.168 63 K HN -0.096 nan 8.250 nan 0.000 0.505 64 A N -1.143 121.697 122.820 0.033 0.000 2.945 64 A HA -0.199 4.121 4.320 -0.000 0.000 0.263 64 A C 0.052 177.648 177.584 0.019 0.000 1.293 64 A CA 1.368 53.412 52.037 0.012 0.000 0.944 64 A CB -1.849 17.142 19.000 -0.014 0.000 1.093 64 A HN 0.396 nan 8.150 nan 0.000 0.786 65 L N -2.210 119.040 121.223 0.044 0.000 2.235 65 L HA 0.986 5.326 4.340 -0.000 0.000 0.260 65 L C 0.540 177.440 176.870 0.051 0.000 1.025 65 L CA 0.563 55.437 54.840 0.057 0.000 0.836 65 L CB 1.831 43.953 42.059 0.104 0.000 1.395 65 L HN 1.450 nan 8.230 nan 0.000 0.443 66 G N 0.000 108.829 108.800 0.048 0.000 0.000 66 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 66 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 66 G CA 0.000 45.122 45.100 0.036 0.000 0.000 66 G HN 0.000 nan 8.290 nan 0.000 0.000