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 1b2u_1_E DATA FIRST_RESID 2 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLAALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFXXXX XXXXXGAESV LQVFREAKAE GCDITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.292 56.287 0.009 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 K N -0.370 120.037 120.400 0.011 0.000 2.373 3 K HA 0.865 5.184 4.320 -0.002 0.000 0.274 3 K C -1.214 175.395 176.600 0.014 0.000 1.024 3 K CA -1.146 55.150 56.287 0.015 0.000 0.867 3 K CB 1.509 34.018 32.500 0.015 0.000 1.524 3 K HN 0.332 nan 8.250 nan 0.000 0.406 4 A N 1.082 123.913 122.820 0.017 0.000 2.291 4 A HA 0.570 4.889 4.320 -0.002 0.000 0.311 4 A C -1.044 176.548 177.584 0.015 0.000 1.224 4 A CA -0.718 51.331 52.037 0.018 0.000 0.821 4 A CB 1.049 20.068 19.000 0.032 0.000 1.172 4 A HN 0.327 nan 8.150 nan 0.000 0.494 5 V N 4.660 124.580 119.914 0.011 0.000 2.357 5 V HA 0.332 4.451 4.120 -0.002 0.000 0.284 5 V C -0.568 175.519 176.094 -0.011 0.000 1.018 5 V CA -0.463 61.840 62.300 0.005 0.000 0.841 5 V CB 1.255 33.077 31.823 -0.002 0.000 0.991 5 V HN 0.695 nan 8.190 nan 0.000 0.437 6 I N 4.252 124.809 120.570 -0.022 0.000 2.337 6 I HA 0.312 4.481 4.170 -0.002 0.000 0.285 6 I C 0.299 176.300 176.117 -0.194 0.000 1.041 6 I CA -0.536 60.706 61.300 -0.097 0.000 1.199 6 I CB 0.759 38.701 38.000 -0.095 0.000 1.370 6 I HN 0.516 nan 8.210 nan 0.000 0.470 7 N N 4.999 123.603 118.700 -0.160 0.000 2.448 7 N HA 0.118 4.857 4.740 -0.002 0.000 0.250 7 N C 1.351 176.724 175.510 -0.229 0.000 1.136 7 N CA 0.028 52.980 53.050 -0.163 0.000 0.953 7 N CB 1.103 39.530 38.487 -0.099 0.000 1.251 7 N HN 0.756 nan 8.380 nan 0.000 0.502 8 G N 1.992 110.592 108.800 -0.334 0.000 2.615 8 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.213 8 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.213 8 G C 1.094 175.851 174.900 -0.238 0.000 1.135 8 G CA 0.416 45.288 45.100 -0.381 0.000 0.772 8 G HN 0.555 nan 8.290 nan 0.000 0.542 9 E N -0.565 119.535 120.200 -0.167 0.000 2.413 9 E HA 0.058 4.407 4.350 -0.002 0.000 0.203 9 E C 2.154 178.698 176.600 -0.093 0.000 0.957 9 E CA 0.233 56.564 56.400 -0.115 0.000 0.950 9 E CB -0.201 29.445 29.700 -0.090 0.000 0.957 9 E HN 0.412 nan 8.360 nan 0.000 0.497 10 Q N 0.156 119.898 119.800 -0.096 0.000 2.398 10 Q HA 0.082 4.421 4.340 -0.002 0.000 0.204 10 Q C -0.111 175.844 176.000 -0.075 0.000 0.932 10 Q CA 0.093 55.852 55.803 -0.073 0.000 0.916 10 Q CB 0.394 29.095 28.738 -0.062 0.000 1.024 10 Q HN 0.182 nan 8.270 nan 0.000 0.504 11 I N 2.670 123.178 120.570 -0.104 0.000 2.363 11 I HA 0.054 4.223 4.170 -0.002 0.000 0.292 11 I C 1.103 177.172 176.117 -0.080 0.000 1.075 11 I CA 0.385 61.626 61.300 -0.098 0.000 1.333 11 I CB 0.768 38.682 38.000 -0.144 0.000 1.415 11 I HN 0.220 nan 8.210 nan 0.000 0.502 12 R N 3.571 124.039 120.500 -0.052 0.000 2.140 12 R HA 0.051 4.389 4.340 -0.002 0.000 0.213 12 R C 0.682 176.964 176.300 -0.031 0.000 1.059 12 R CA 0.478 56.554 56.100 -0.039 0.000 1.000 12 R CB 0.105 30.390 30.300 -0.026 0.000 0.910 12 R HN 0.745 nan 8.270 nan 0.000 0.455 13 S N -1.029 114.657 115.700 -0.023 0.000 2.638 13 S HA 0.194 4.663 4.470 -0.002 0.000 0.274 13 S C 0.527 175.129 174.600 0.004 0.000 1.157 13 S CA -0.885 57.311 58.200 -0.006 0.000 0.826 13 S CB 1.471 64.676 63.200 0.008 0.000 1.139 13 S HN -0.020 nan 8.310 nan 0.000 0.474 14 I N 2.158 122.745 120.570 0.028 0.000 2.264 14 I HA -0.058 4.111 4.170 -0.002 0.000 0.248 14 I C 2.176 178.362 176.117 0.115 0.000 1.111 14 I CA 1.913 63.249 61.300 0.059 0.000 1.382 14 I CB -0.974 37.086 38.000 0.100 0.000 1.060 14 I HN 0.749 nan 8.210 nan 0.000 0.418 15 S N 0.450 116.217 115.700 0.111 0.000 2.368 15 S HA -0.169 4.300 4.470 -0.002 0.000 0.225 15 S C 1.620 176.285 174.600 0.109 0.000 1.030 15 S CA 1.506 59.783 58.200 0.127 0.000 0.999 15 S CB -0.435 62.808 63.200 0.071 0.000 0.844 15 S HN 0.532 nan 8.310 nan 0.000 0.459 16 D N 1.367 121.800 120.400 0.055 0.000 2.144 16 D HA -0.035 4.604 4.640 -0.002 0.000 0.199 16 D C 1.837 178.154 176.300 0.029 0.000 0.984 16 D CA 0.451 54.471 54.000 0.033 0.000 0.834 16 D CB -0.367 40.433 40.800 0.000 0.000 0.955 16 D HN 0.248 nan 8.370 nan 0.000 0.465 17 L N 0.260 121.485 121.223 0.004 0.000 2.017 17 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 17 L C 2.334 179.208 176.870 0.007 0.000 1.073 17 L CA 1.447 56.261 54.840 -0.044 0.000 0.745 17 L CB -0.159 41.836 42.059 -0.107 0.000 0.894 17 L HN 0.177 nan 8.230 nan 0.000 0.432 18 H N -0.987 118.171 119.070 0.147 0.000 2.389 18 H HA -0.179 4.376 4.556 -0.002 0.000 0.299 18 H C 2.160 177.636 175.328 0.247 0.000 1.081 18 H CA 1.553 57.754 56.048 0.255 0.000 1.345 18 H CB 0.133 30.023 29.762 0.214 0.000 1.393 18 H HN 0.369 nan 8.280 nan 0.000 0.520 19 Q N 0.381 120.338 119.800 0.261 0.000 2.084 19 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 19 Q C 2.181 178.241 176.000 0.100 0.000 0.978 19 Q CA 2.010 57.910 55.803 0.161 0.000 0.844 19 Q CB -0.303 28.498 28.738 0.104 0.000 0.898 19 Q HN 0.268 nan 8.270 nan 0.000 0.426 20 T N 0.639 115.237 114.554 0.074 0.000 2.737 20 T HA -0.062 4.286 4.350 -0.002 0.000 0.265 20 T C 1.695 176.421 174.700 0.043 0.000 1.038 20 T CA 1.261 63.383 62.100 0.037 0.000 1.144 20 T CB -0.247 68.625 68.868 0.006 0.000 0.866 20 T HN 0.223 nan 8.240 nan 0.000 0.434 21 L N 0.804 122.074 121.223 0.078 0.000 2.079 21 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 21 L C 2.680 179.515 176.870 -0.058 0.000 1.081 21 L CA 1.374 56.259 54.840 0.074 0.000 0.752 21 L CB -0.500 41.656 42.059 0.160 0.000 0.896 21 L HN 0.232 nan 8.230 nan 0.000 0.433 22 K N 0.229 120.581 120.400 -0.080 0.000 2.020 22 K HA -0.221 4.098 4.320 -0.002 0.000 0.212 22 K C 2.186 178.725 176.600 -0.102 0.000 1.050 22 K CA 1.472 57.642 56.287 -0.195 0.000 0.929 22 K CB 0.136 32.634 32.500 -0.003 0.000 0.714 22 K HN 0.123 nan 8.250 nan 0.000 0.443 23 K N 0.444 120.826 120.400 -0.030 0.000 2.076 23 K HA -0.057 4.261 4.320 -0.002 0.000 0.204 23 K C 1.980 178.575 176.600 -0.008 0.000 1.051 23 K CA 0.981 57.260 56.287 -0.013 0.000 0.949 23 K CB -0.097 32.405 32.500 0.002 0.000 0.726 23 K HN 0.261 nan 8.250 nan 0.000 0.443 24 E N 0.996 121.196 120.200 0.001 0.000 2.153 24 E HA -0.081 4.268 4.350 -0.002 0.000 0.194 24 E C 1.961 178.569 176.600 0.013 0.000 0.988 24 E CA 0.786 57.193 56.400 0.011 0.000 0.811 24 E CB 0.003 29.717 29.700 0.024 0.000 0.746 24 E HN 0.278 nan 8.360 nan 0.000 0.466 25 L N -0.314 120.911 121.223 0.003 0.000 2.607 25 L HA 0.259 4.598 4.340 -0.002 0.000 0.228 25 L C 0.618 177.500 176.870 0.019 0.000 1.123 25 L CA 0.166 55.014 54.840 0.013 0.000 0.890 25 L CB 0.032 42.104 42.059 0.022 0.000 1.103 25 L HN -0.023 nan 8.230 nan 0.000 0.468 26 A N 0.785 123.609 122.820 0.007 0.000 2.800 26 A HA -0.188 4.131 4.320 -0.002 0.000 0.292 26 A C 0.339 177.997 177.584 0.123 0.000 1.474 26 A CA 0.304 52.373 52.037 0.054 0.000 0.744 26 A CB -2.377 16.667 19.000 0.074 0.000 1.044 26 A HN 0.305 nan 8.150 nan 0.000 0.489 27 L N 0.287 121.440 121.223 -0.116 0.000 2.472 27 L HA 0.331 4.670 4.340 -0.002 0.000 0.260 27 L C -1.234 175.313 176.870 -0.538 0.000 1.209 27 L CA -1.725 52.849 54.840 -0.442 0.000 0.817 27 L CB -0.016 41.593 42.059 -0.750 0.000 1.106 27 L HN 0.313 nan 8.230 nan 0.000 0.479 28 P HA -0.020 nan 4.420 nan 0.000 0.269 28 P C -0.164 176.727 177.300 -0.682 0.000 1.215 28 P CA -0.231 62.127 63.100 -1.238 0.000 0.780 28 P CB 0.472 30.707 31.700 -2.442 0.000 0.898 29 E N 2.002 121.957 120.200 -0.408 0.000 2.209 29 E HA -0.259 4.090 4.350 -0.002 0.000 0.196 29 E C 1.415 177.936 176.600 -0.132 0.000 0.993 29 E CA 1.772 58.067 56.400 -0.174 0.000 0.819 29 E CB -1.419 28.257 29.700 -0.039 0.000 0.745 29 E HN 0.631 nan 8.360 nan 0.000 0.477 30 Y N -1.383 118.874 120.300 -0.072 0.000 2.529 30 Y HA 0.178 4.725 4.550 -0.004 0.000 0.290 30 Y C 0.223 176.082 175.900 -0.068 0.000 1.177 30 Y CA -1.280 56.781 58.100 -0.066 0.000 1.305 30 Y CB -1.211 37.206 38.460 -0.073 0.000 1.047 30 Y HN -0.032 nan 8.280 nan 0.000 0.522 31 Y N 3.209 123.322 120.300 -0.311 0.000 2.921 31 Y HA -0.000 4.548 4.550 -0.002 0.000 0.366 31 Y C 1.557 177.410 175.900 -0.078 0.000 1.280 31 Y CA 0.314 58.280 58.100 -0.223 0.000 1.630 31 Y CB 0.582 38.886 38.460 -0.261 0.000 1.151 31 Y HN 0.361 nan 8.280 nan 0.000 0.552 32 G N 3.879 112.363 108.800 -0.525 0.000 2.744 32 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.211 32 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.211 32 G C 0.202 174.648 174.900 -0.756 0.000 1.143 32 G CA 0.367 45.183 45.100 -0.474 0.000 0.788 32 G HN 0.907 nan 8.290 nan 0.000 0.534 33 E N -0.413 118.888 120.200 -1.499 0.000 2.230 33 E HA -0.235 4.114 4.350 -0.002 0.000 0.206 33 E C -0.165 175.735 176.600 -1.167 0.000 1.309 33 E CA 0.645 56.312 56.400 -1.222 0.000 0.697 33 E CB -1.619 27.774 29.700 -0.512 0.000 1.146 33 E HN 0.882 nan 8.360 nan 0.000 0.363 34 N N -1.987 116.128 118.700 -0.975 0.000 3.106 34 N HA 0.379 5.117 4.740 -0.002 0.000 0.253 34 N C 0.255 175.698 175.510 -0.112 0.000 1.506 34 N CA -0.977 51.809 53.050 -0.441 0.000 0.876 34 N CB 0.368 38.708 38.487 -0.244 0.000 1.452 34 N HN -0.062 nan 8.380 nan 0.000 0.542 35 L N -0.757 120.502 121.223 0.060 0.000 2.072 35 L HA 0.084 4.422 4.340 -0.002 0.000 0.205 35 L C 2.436 179.393 176.870 0.145 0.000 1.079 35 L CA 1.598 56.529 54.840 0.152 0.000 0.752 35 L CB -0.778 41.352 42.059 0.120 0.000 0.906 35 L HN 0.825 nan 8.230 nan 0.000 0.436 36 A N 0.510 123.380 122.820 0.083 0.000 1.908 36 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 36 A C 2.556 180.238 177.584 0.163 0.000 1.181 36 A CA 1.904 54.013 52.037 0.120 0.000 0.627 36 A CB -0.677 18.356 19.000 0.054 0.000 0.818 36 A HN 0.399 nan 8.150 nan 0.000 0.445 37 A N -0.644 122.222 122.820 0.076 0.000 1.902 37 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 37 A C 2.134 179.871 177.584 0.256 0.000 1.181 37 A CA 1.713 53.807 52.037 0.095 0.000 0.623 37 A CB -0.605 18.299 19.000 -0.159 0.000 0.818 37 A HN 0.681 nan 8.150 nan 0.000 0.443 38 L N -0.672 120.730 121.223 0.299 0.000 1.994 38 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 38 L C 2.316 179.277 176.870 0.151 0.000 1.071 38 L CA 2.267 57.276 54.840 0.282 0.000 0.745 38 L CB -0.837 41.391 42.059 0.281 0.000 0.892 38 L HN 0.696 nan 8.230 nan 0.000 0.431 39 W N 0.641 121.953 121.300 0.019 0.000 2.317 39 W HA -0.329 4.331 4.660 0.000 0.000 0.318 39 W C 2.182 178.724 176.519 0.040 0.000 1.227 39 W CA 2.118 59.463 57.345 0.000 0.000 1.269 39 W CB -0.457 29.009 29.460 0.009 0.000 1.155 39 W HN 0.454 nan 8.180 nan 0.000 0.484 40 D N -0.122 120.321 120.400 0.072 0.000 2.123 40 D HA -0.207 4.432 4.640 -0.002 0.000 0.196 40 D C 2.221 178.513 176.300 -0.014 0.000 0.992 40 D CA 2.317 56.318 54.000 0.001 0.000 0.833 40 D CB -0.615 40.260 40.800 0.126 0.000 0.954 40 D HN 0.046 nan 8.370 nan 0.000 0.455 41 C N -0.202 119.116 119.300 0.031 0.000 2.440 41 C HA -0.001 4.458 4.460 -0.002 0.000 0.278 41 C C 2.797 177.791 174.990 0.006 0.000 1.295 41 C CA 0.177 59.225 59.018 0.049 0.000 1.738 41 C CB -1.146 26.565 27.740 -0.048 0.000 1.987 41 C HN 0.443 nan 8.230 nan 0.000 0.492 42 L N 1.007 122.162 121.223 -0.114 0.000 2.093 42 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 42 L C 2.719 179.534 176.870 -0.093 0.000 1.085 42 L CA 2.061 56.836 54.840 -0.108 0.000 0.755 42 L CB -0.915 41.024 42.059 -0.200 0.000 0.904 42 L HN 0.539 nan 8.230 nan 0.000 0.435 43 T N -4.479 109.886 114.554 -0.316 0.000 3.057 43 T HA 0.127 4.476 4.350 -0.002 0.000 0.254 43 T C 1.164 175.816 174.700 -0.080 0.000 1.094 43 T CA 0.621 62.551 62.100 -0.283 0.000 1.088 43 T CB 0.458 68.971 68.868 -0.591 0.000 0.934 43 T HN 0.309 nan 8.240 nan 0.000 0.497 44 G N -0.709 108.086 108.800 -0.008 0.000 5.252 44 G HA2 0.399 4.358 3.960 -0.002 0.000 0.214 44 G HA3 0.399 4.358 3.960 -0.002 0.000 0.214 44 G C -0.163 174.855 174.900 0.197 0.000 0.817 44 G CA -0.372 44.770 45.100 0.070 0.000 0.715 44 G HN 0.338 nan 8.290 nan 0.000 0.480 45 W N 0.377 121.632 121.300 -0.074 0.000 5.465 45 W HA 0.137 4.799 4.660 0.002 0.000 0.160 45 W C 0.077 176.506 176.519 -0.150 0.000 1.373 45 W CA 0.937 58.231 57.345 -0.084 0.000 1.891 45 W CB 0.129 29.544 29.460 -0.075 0.000 0.552 45 W HN 0.278 nan 8.180 nan 0.000 1.112 46 V N 2.439 122.358 119.914 0.009 0.000 2.872 46 V HA 0.177 4.295 4.120 -0.002 0.000 0.307 46 V C 0.248 176.062 176.094 -0.467 0.000 1.072 46 V CA -0.116 62.070 62.300 -0.189 0.000 1.148 46 V CB 0.721 32.402 31.823 -0.238 0.000 0.954 46 V HN 0.229 nan 8.190 nan 0.000 0.490 47 E N 2.739 122.705 120.200 -0.390 0.000 2.373 47 E HA 0.292 4.641 4.350 -0.002 0.000 0.263 47 E C -1.559 174.741 176.600 -0.500 0.000 1.073 47 E CA -0.544 55.646 56.400 -0.349 0.000 0.894 47 E CB 0.802 30.384 29.700 -0.196 0.000 1.008 47 E HN 0.769 nan 8.360 nan 0.000 0.420 48 Y N 1.411 121.697 120.300 -0.023 0.000 2.562 48 Y HA 0.372 4.920 4.550 -0.002 0.000 0.343 48 Y C -1.765 174.129 175.900 -0.011 0.000 1.025 48 Y CA -2.377 55.717 58.100 -0.009 0.000 1.082 48 Y CB 1.046 39.498 38.460 -0.013 0.000 1.264 48 Y HN 0.566 nan 8.280 nan 0.000 0.478 49 P HA 0.235 nan 4.420 nan 0.000 0.272 49 P C -1.353 176.076 177.300 0.215 0.000 1.230 49 P CA -0.313 62.933 63.100 0.244 0.000 0.788 49 P CB 0.795 32.566 31.700 0.119 0.000 0.949 50 L N 1.958 123.363 121.223 0.302 0.000 2.346 50 L HA 0.517 4.856 4.340 -0.002 0.000 0.276 50 L C -1.149 175.807 176.870 0.144 0.000 1.006 50 L CA -0.719 54.238 54.840 0.195 0.000 0.817 50 L CB 2.067 44.280 42.059 0.256 0.000 1.272 50 L HN 0.095 nan 8.230 nan 0.000 0.421 51 V N 6.225 126.189 119.914 0.084 0.000 2.380 51 V HA 0.387 4.506 4.120 -0.002 0.000 0.286 51 V C -0.641 175.463 176.094 0.017 0.000 1.015 51 V CA -0.571 61.755 62.300 0.045 0.000 0.834 51 V CB 1.499 33.342 31.823 0.032 0.000 1.009 51 V HN 0.632 nan 8.190 nan 0.000 0.428 52 L N 4.796 126.003 121.223 -0.027 0.000 2.282 52 L HA 0.616 4.955 4.340 -0.002 0.000 0.288 52 L C -0.068 176.775 176.870 -0.043 0.000 1.033 52 L CA 0.077 54.861 54.840 -0.095 0.000 0.807 52 L CB 1.600 43.451 42.059 -0.347 0.000 1.209 52 L HN 0.680 nan 8.230 nan 0.000 0.423 53 E N 6.000 126.208 120.200 0.013 0.000 2.114 53 E HA 0.085 4.434 4.350 -0.002 0.000 0.266 53 E C -1.327 175.366 176.600 0.155 0.000 0.896 53 E CA -0.461 55.979 56.400 0.065 0.000 0.750 53 E CB 1.093 30.818 29.700 0.041 0.000 1.121 53 E HN 0.587 nan 8.360 nan 0.000 0.413 54 W N 7.236 128.503 121.300 -0.054 0.000 2.253 54 W HA 0.215 4.873 4.660 -0.003 0.000 0.348 54 W C -0.292 176.257 176.519 0.049 0.000 0.920 54 W CA -0.659 56.686 57.345 0.000 0.000 1.518 54 W CB 0.440 29.909 29.460 0.015 0.000 1.446 54 W HN 0.395 nan 8.180 nan 0.000 0.361 55 R N 4.707 125.237 120.500 0.049 0.000 2.389 55 R HA 0.003 4.342 4.340 -0.002 0.000 0.295 55 R C 0.540 176.821 176.300 -0.032 0.000 1.075 55 R CA 0.411 56.526 56.100 0.024 0.000 1.005 55 R CB 0.578 30.873 30.300 -0.007 0.000 0.987 55 R HN 0.439 nan 8.270 nan 0.000 0.452 56 Q N 2.331 122.152 119.800 0.035 0.000 2.478 56 Q HA -0.265 4.074 4.340 -0.002 0.000 0.286 56 Q C -0.280 175.698 176.000 -0.036 0.000 1.299 56 Q CA 0.943 56.746 55.803 0.001 0.000 0.826 56 Q CB -2.002 26.699 28.738 -0.062 0.000 1.199 56 Q HN 0.672 nan 8.270 nan 0.000 0.451 68 A N 0.637 123.549 122.820 0.153 0.000 1.897 68 A HA 0.199 4.518 4.320 -0.002 0.000 0.215 68 A C 1.961 179.844 177.584 0.499 0.000 1.181 68 A CA 2.444 54.678 52.037 0.327 0.000 0.620 68 A CB -0.358 18.748 19.000 0.176 0.000 0.821 68 A HN 0.419 nan 8.150 nan 0.000 0.443 69 E N 0.271 120.671 120.200 0.334 0.000 2.077 69 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 69 E C 2.202 178.917 176.600 0.192 0.000 0.989 69 E CA 1.595 58.172 56.400 0.296 0.000 0.800 69 E CB -0.422 29.411 29.700 0.222 0.000 0.746 69 E HN 0.426 nan 8.360 nan 0.000 0.452 70 S N -0.988 114.814 115.700 0.169 0.000 2.383 70 S HA -0.144 4.325 4.470 -0.002 0.000 0.229 70 S C 1.897 176.595 174.600 0.164 0.000 1.030 70 S CA 1.148 59.429 58.200 0.137 0.000 1.002 70 S CB -0.267 63.008 63.200 0.125 0.000 0.829 70 S HN 0.170 nan 8.310 nan 0.000 0.467 71 V N 1.595 121.647 119.914 0.231 0.000 2.270 71 V HA -0.133 3.986 4.120 -0.002 0.000 0.245 71 V C 2.249 178.501 176.094 0.263 0.000 1.043 71 V CA 1.691 64.165 62.300 0.289 0.000 1.014 71 V CB -0.644 31.421 31.823 0.403 0.000 0.645 71 V HN 0.420 nan 8.190 nan 0.000 0.447 72 L N 0.287 121.546 121.223 0.060 0.000 2.043 72 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 72 L C 2.520 179.389 176.870 -0.002 0.000 1.075 72 L CA 2.536 57.226 54.840 -0.250 0.000 0.752 72 L CB -0.856 40.855 42.059 -0.580 0.000 0.891 72 L HN 0.466 nan 8.230 nan 0.000 0.432 73 Q N -1.183 118.638 119.800 0.035 0.000 2.181 73 Q HA -0.182 4.157 4.340 -0.002 0.000 0.205 73 Q C 1.990 178.043 176.000 0.088 0.000 0.980 73 Q CA 2.175 58.005 55.803 0.045 0.000 0.862 73 Q CB -0.088 28.674 28.738 0.040 0.000 0.905 73 Q HN 0.501 nan 8.270 nan 0.000 0.429 74 V N 0.189 120.176 119.914 0.120 0.000 2.427 74 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 74 V C 1.783 177.969 176.094 0.153 0.000 1.051 74 V CA 1.618 64.003 62.300 0.141 0.000 1.048 74 V CB -0.638 31.255 31.823 0.118 0.000 0.666 74 V HN 0.360 nan 8.190 nan 0.000 0.456 75 F N 0.144 120.152 119.950 0.097 0.000 2.186 75 F HA -0.075 4.450 4.527 -0.002 0.000 0.299 75 F C 2.625 178.456 175.800 0.051 0.000 1.090 75 F CA 1.317 59.359 58.000 0.070 0.000 1.307 75 F CB -0.364 38.626 39.000 -0.017 0.000 1.019 75 F HN -0.026 nan 8.300 nan 0.000 0.489 76 R N 0.438 121.053 120.500 0.191 0.000 2.075 76 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 76 R C 2.020 178.390 176.300 0.118 0.000 1.126 76 R CA 1.471 57.630 56.100 0.098 0.000 0.963 76 R CB -0.739 29.577 30.300 0.026 0.000 0.858 76 R HN 0.382 nan 8.270 nan 0.000 0.435 77 E N 0.702 120.989 120.200 0.145 0.000 2.058 77 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 77 E C 2.064 178.877 176.600 0.354 0.000 0.997 77 E CA 1.381 57.890 56.400 0.182 0.000 0.801 77 E CB -0.166 29.589 29.700 0.091 0.000 0.746 77 E HN 0.327 nan 8.360 nan 0.000 0.450 78 A N 1.642 124.719 122.820 0.428 0.000 1.883 78 A HA -0.288 4.031 4.320 -0.002 0.000 0.217 78 A C 2.081 179.736 177.584 0.118 0.000 1.186 78 A CA 1.925 54.114 52.037 0.254 0.000 0.624 78 A CB -0.491 18.550 19.000 0.069 0.000 0.822 78 A HN 0.118 nan 8.150 nan 0.000 0.444 79 K N -0.349 120.119 120.400 0.114 0.000 2.063 79 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 79 K C 2.064 178.687 176.600 0.038 0.000 1.048 79 K CA 1.364 57.679 56.287 0.048 0.000 0.928 79 K CB -0.353 32.183 32.500 0.059 0.000 0.713 79 K HN 0.361 nan 8.250 nan 0.000 0.442 80 A N 0.730 123.591 122.820 0.069 0.000 2.015 80 A HA -0.153 4.166 4.320 -0.002 0.000 0.219 80 A C 1.810 179.431 177.584 0.062 0.000 1.163 80 A CA 1.574 53.642 52.037 0.052 0.000 0.646 80 A CB -0.364 18.667 19.000 0.052 0.000 0.806 80 A HN 0.518 nan 8.150 nan 0.000 0.448 81 E N -1.658 118.606 120.200 0.107 0.000 2.418 81 E HA 0.171 4.520 4.350 -0.002 0.000 0.197 81 E C 1.126 177.743 176.600 0.028 0.000 1.026 81 E CA 0.756 57.221 56.400 0.108 0.000 0.862 81 E CB -0.056 29.780 29.700 0.226 0.000 0.799 81 E HN 0.688 nan 8.360 nan 0.000 0.518 82 G N -0.912 107.879 108.800 -0.016 0.000 2.227 82 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.168 82 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.168 82 G C 0.162 174.971 174.900 -0.151 0.000 1.006 82 G CA -0.185 44.877 45.100 -0.063 0.000 0.684 82 G HN 0.240 nan 8.290 nan 0.000 0.489 83 C N 1.369 120.547 119.300 -0.204 0.000 2.644 83 C HA 0.459 4.918 4.460 -0.002 0.000 0.417 83 C C 0.898 175.623 174.990 -0.441 0.000 1.304 83 C CA -0.224 58.510 59.018 -0.474 0.000 2.035 83 C CB 1.003 28.455 27.740 -0.480 0.000 2.673 83 C HN 0.473 nan 8.230 nan 0.000 0.602 84 D N 2.463 122.475 120.400 -0.646 0.000 2.551 84 D HA 0.298 4.937 4.640 -0.002 0.000 0.223 84 D C -0.256 175.986 176.300 -0.096 0.000 1.144 84 D CA 0.243 54.070 54.000 -0.288 0.000 1.025 84 D CB -0.344 40.343 40.800 -0.190 0.000 1.085 84 D HN 0.444 nan 8.370 nan 0.000 0.506 85 I N 1.505 122.060 120.570 -0.026 0.000 2.433 85 I HA 0.191 4.360 4.170 -0.002 0.000 0.292 85 I C 0.137 176.289 176.117 0.058 0.000 1.001 85 I CA -0.601 60.765 61.300 0.110 0.000 1.119 85 I CB 2.229 40.335 38.000 0.176 0.000 1.289 85 I HN -0.073 nan 8.210 nan 0.000 0.438 86 T N 7.051 121.639 114.554 0.057 0.000 2.770 86 T HA 0.579 4.928 4.350 -0.002 0.000 0.283 86 T C -0.225 174.471 174.700 -0.006 0.000 0.988 86 T CA -0.270 61.841 62.100 0.017 0.000 0.957 86 T CB 0.723 69.601 68.868 0.016 0.000 0.930 86 T HN 0.226 nan 8.240 nan 0.000 0.443 87 I N 3.915 124.462 120.570 -0.038 0.000 2.377 87 I HA 0.464 4.633 4.170 -0.002 0.000 0.293 87 I C -0.285 175.791 176.117 -0.070 0.000 0.987 87 I CA -0.659 60.587 61.300 -0.089 0.000 1.185 87 I CB 1.423 39.333 38.000 -0.150 0.000 1.341 87 I HN 0.490 nan 8.210 nan 0.000 0.455 88 I N 7.237 127.781 120.570 -0.043 0.000 2.354 88 I HA 0.297 4.465 4.170 -0.002 0.000 0.286 88 I C -0.631 175.501 176.117 0.024 0.000 1.007 88 I CA -0.421 60.873 61.300 -0.011 0.000 1.167 88 I CB 0.941 38.948 38.000 0.011 0.000 1.320 88 I HN 0.304 nan 8.210 nan 0.000 0.458 89 L N 6.932 128.153 121.223 -0.003 0.000 2.288 89 L HA 0.406 4.745 4.340 -0.002 0.000 0.283 89 L C 0.455 177.371 176.870 0.077 0.000 1.072 89 L CA -0.166 54.707 54.840 0.055 0.000 0.862 89 L CB 0.299 42.298 42.059 -0.100 0.000 1.245 89 L HN 0.654 nan 8.230 nan 0.000 0.432 90 S N 0.000 115.769 115.700 0.116 0.000 2.498 90 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 90 S CA 0.000 58.251 58.200 0.085 0.000 1.107 90 S CB 0.000 63.235 63.200 0.058 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517