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 1b2s_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWD CLAGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA EGCDITIILS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 K N 2.276 122.675 120.400 -0.000 0.000 2.183 2 K HA 0.575 4.895 4.320 -0.001 0.000 0.274 2 K C -1.090 175.507 176.600 -0.004 0.000 1.009 2 K CA -0.335 55.941 56.287 -0.018 0.000 0.888 2 K CB 1.173 33.643 32.500 -0.050 0.000 1.078 2 K HN 0.408 nan 8.250 nan 0.000 0.459 3 K N 2.546 122.939 120.400 -0.012 0.000 2.221 3 K HA 0.725 5.044 4.320 -0.001 0.000 0.258 3 K C -1.692 174.893 176.600 -0.026 0.000 0.944 3 K CA -0.616 55.663 56.287 -0.012 0.000 0.823 3 K CB 1.752 34.245 32.500 -0.012 0.000 1.113 3 K HN 0.599 nan 8.250 nan 0.000 0.431 4 A N 3.083 125.881 122.820 -0.037 0.000 2.371 4 A HA 0.735 5.055 4.320 -0.001 0.000 0.311 4 A C -1.427 176.107 177.584 -0.084 0.000 1.068 4 A CA -0.717 51.283 52.037 -0.063 0.000 0.744 4 A CB 1.519 20.477 19.000 -0.071 0.000 1.239 4 A HN 0.420 nan 8.150 nan 0.000 0.435 5 V N 3.158 123.015 119.914 -0.095 0.000 2.531 5 V HA 0.444 4.563 4.120 -0.001 0.000 0.301 5 V C -0.657 175.344 176.094 -0.156 0.000 1.034 5 V CA -0.195 62.047 62.300 -0.097 0.000 0.865 5 V CB 1.625 33.414 31.823 -0.056 0.000 0.995 5 V HN 0.762 nan 8.190 nan 0.000 0.424 6 I N 4.028 124.466 120.570 -0.220 0.000 2.362 6 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 6 I C -0.114 175.918 176.117 -0.142 0.000 0.994 6 I CA -0.294 60.816 61.300 -0.317 0.000 1.158 6 I CB 1.446 38.967 38.000 -0.799 0.000 1.315 6 I HN 0.601 nan 8.210 nan 0.000 0.451 7 N N 4.490 123.139 118.700 -0.085 0.000 2.469 7 N HA 0.190 4.930 4.740 -0.001 0.000 0.239 7 N C 1.270 176.787 175.510 0.012 0.000 1.053 7 N CA -0.131 52.914 53.050 -0.008 0.000 0.937 7 N CB 1.509 39.989 38.487 -0.011 0.000 1.163 7 N HN 0.821 nan 8.380 nan 0.000 0.509 8 G N 1.859 110.714 108.800 0.092 0.000 2.450 8 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.220 8 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.220 8 G C 1.387 176.325 174.900 0.063 0.000 1.130 8 G CA 0.580 45.762 45.100 0.137 0.000 0.760 8 G HN 0.647 nan 8.290 nan 0.000 0.557 9 E N 0.776 121.003 120.200 0.046 0.000 2.347 9 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 9 E C 1.840 178.448 176.600 0.012 0.000 1.008 9 E CA 0.839 57.255 56.400 0.025 0.000 0.852 9 E CB -0.394 29.321 29.700 0.024 0.000 0.783 9 E HN 0.582 nan 8.360 nan 0.000 0.505 10 Q N 0.030 119.834 119.800 0.006 0.000 2.392 10 Q HA 0.163 4.503 4.340 -0.001 0.000 0.203 10 Q C 0.117 176.113 176.000 -0.008 0.000 0.917 10 Q CA -0.127 55.673 55.803 -0.004 0.000 0.939 10 Q CB 0.600 29.331 28.738 -0.012 0.000 1.063 10 Q HN 0.213 nan 8.270 nan 0.000 0.516 11 I N 1.882 122.448 120.570 -0.007 0.000 2.363 11 I HA 0.034 4.204 4.170 -0.001 0.000 0.292 11 I C 0.820 176.936 176.117 -0.001 0.000 1.075 11 I CA 0.435 61.729 61.300 -0.010 0.000 1.333 11 I CB 0.729 38.724 38.000 -0.008 0.000 1.415 11 I HN 0.096 nan 8.210 nan 0.000 0.502 12 R N 3.695 124.195 120.500 0.001 0.000 2.437 12 R HA 0.228 4.568 4.340 -0.001 0.000 0.257 12 R C 0.103 176.408 176.300 0.009 0.000 0.927 12 R CA 0.002 56.105 56.100 0.004 0.000 1.078 12 R CB 0.195 30.497 30.300 0.004 0.000 1.161 12 R HN 0.744 nan 8.270 nan 0.000 0.529 13 S N -1.641 114.067 115.700 0.014 0.000 2.627 13 S HA 0.172 4.642 4.470 -0.001 0.000 0.268 13 S C 0.425 175.047 174.600 0.037 0.000 1.130 13 S CA -0.818 57.397 58.200 0.024 0.000 0.819 13 S CB 0.416 63.632 63.200 0.026 0.000 1.100 13 S HN -0.090 nan 8.310 nan 0.000 0.465 14 I N 1.812 122.417 120.570 0.057 0.000 2.361 14 I HA -0.024 4.145 4.170 -0.001 0.000 0.251 14 I C 2.219 178.423 176.117 0.144 0.000 1.133 14 I CA 1.891 63.249 61.300 0.097 0.000 1.413 14 I CB -0.676 37.399 38.000 0.125 0.000 1.073 14 I HN 0.735 nan 8.210 nan 0.000 0.424 15 S N 0.460 116.226 115.700 0.110 0.000 2.356 15 S HA -0.188 4.281 4.470 -0.001 0.000 0.223 15 S C 1.659 176.313 174.600 0.091 0.000 1.032 15 S CA 1.587 59.852 58.200 0.109 0.000 1.005 15 S CB -0.424 62.812 63.200 0.059 0.000 0.867 15 S HN 0.529 nan 8.310 nan 0.000 0.449 16 D N 1.157 121.586 120.400 0.048 0.000 2.104 16 D HA -0.087 4.553 4.640 -0.001 0.000 0.194 16 D C 1.902 178.205 176.300 0.004 0.000 0.994 16 D CA 0.633 54.645 54.000 0.021 0.000 0.830 16 D CB -0.534 40.267 40.800 0.003 0.000 0.959 16 D HN 0.207 nan 8.370 nan 0.000 0.452 17 L N 0.838 122.052 121.223 -0.015 0.000 1.989 17 L HA -0.191 4.149 4.340 -0.001 0.000 0.211 17 L C 2.178 178.989 176.870 -0.097 0.000 1.071 17 L CA 1.899 56.679 54.840 -0.100 0.000 0.749 17 L CB -0.751 41.234 42.059 -0.124 0.000 0.890 17 L HN 0.152 nan 8.230 nan 0.000 0.431 18 H N -0.896 118.222 119.070 0.080 0.000 2.387 18 H HA -0.080 4.476 4.556 -0.001 0.000 0.299 18 H C 2.218 177.639 175.328 0.155 0.000 1.090 18 H CA 1.502 57.655 56.048 0.174 0.000 1.332 18 H CB 0.132 29.993 29.762 0.166 0.000 1.386 18 H HN 0.488 nan 8.280 nan 0.000 0.516 19 Q N -0.036 119.871 119.800 0.180 0.000 2.119 19 Q HA -0.075 4.264 4.340 -0.001 0.000 0.201 19 Q C 2.212 178.229 176.000 0.029 0.000 0.972 19 Q CA 1.182 57.046 55.803 0.102 0.000 0.847 19 Q CB -0.363 28.411 28.738 0.061 0.000 0.903 19 Q HN 0.442 nan 8.270 nan 0.000 0.433 20 T N 1.955 116.503 114.554 -0.010 0.000 2.746 20 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 20 T C 2.104 176.753 174.700 -0.085 0.000 1.039 20 T CA 0.828 62.888 62.100 -0.066 0.000 1.142 20 T CB -0.248 68.550 68.868 -0.115 0.000 0.866 20 T HN 0.168 nan 8.240 nan 0.000 0.444 21 L N 0.772 121.949 121.223 -0.076 0.000 2.042 21 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 21 L C 2.724 179.504 176.870 -0.151 0.000 1.076 21 L CA 1.449 56.239 54.840 -0.083 0.000 0.749 21 L CB -0.523 41.524 42.059 -0.020 0.000 0.893 21 L HN 0.222 nan 8.230 nan 0.000 0.432 22 K N 0.581 120.894 120.400 -0.145 0.000 2.063 22 K HA -0.276 4.044 4.320 -0.001 0.000 0.208 22 K C 2.256 178.770 176.600 -0.145 0.000 1.048 22 K CA 1.807 57.956 56.287 -0.229 0.000 0.928 22 K CB 0.056 32.517 32.500 -0.064 0.000 0.713 22 K HN -0.021 nan 8.250 nan 0.000 0.442 23 K N 1.127 121.477 120.400 -0.084 0.000 2.007 23 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 23 K C 1.823 178.384 176.600 -0.064 0.000 1.047 23 K CA 1.683 57.932 56.287 -0.062 0.000 0.937 23 K CB -0.086 32.386 32.500 -0.046 0.000 0.718 23 K HN 0.113 nan 8.250 nan 0.000 0.438 24 E N 0.302 120.458 120.200 -0.074 0.000 2.150 24 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 24 E C 1.663 178.231 176.600 -0.054 0.000 0.985 24 E CA 0.983 57.343 56.400 -0.066 0.000 0.814 24 E CB 0.054 29.703 29.700 -0.086 0.000 0.752 24 E HN 0.382 nan 8.360 nan 0.000 0.466 25 L N -0.291 120.893 121.223 -0.065 0.000 2.640 25 L HA 0.301 4.641 4.340 -0.001 0.000 0.230 25 L C 0.667 177.521 176.870 -0.026 0.000 1.123 25 L CA 0.059 54.872 54.840 -0.045 0.000 0.900 25 L CB 0.042 42.072 42.059 -0.048 0.000 1.146 25 L HN -0.073 nan 8.230 nan 0.000 0.484 26 A N 0.871 123.669 122.820 -0.036 0.000 2.739 26 A HA -0.193 4.127 4.320 -0.001 0.000 0.296 26 A C 0.361 177.997 177.584 0.087 0.000 1.488 26 A CA 0.405 52.453 52.037 0.019 0.000 0.746 26 A CB -2.299 16.728 19.000 0.045 0.000 1.047 26 A HN 0.330 nan 8.150 nan 0.000 0.477 27 L N 0.414 121.545 121.223 -0.154 0.000 2.472 27 L HA 0.341 4.680 4.340 -0.001 0.000 0.260 27 L C -1.136 175.378 176.870 -0.594 0.000 1.209 27 L CA -1.724 52.826 54.840 -0.484 0.000 0.817 27 L CB 0.054 41.681 42.059 -0.719 0.000 1.106 27 L HN 0.354 nan 8.230 nan 0.000 0.479 28 P HA -0.021 nan 4.420 nan 0.000 0.269 28 P C -0.103 176.771 177.300 -0.710 0.000 1.215 28 P CA -0.153 62.189 63.100 -1.264 0.000 0.780 28 P CB 0.855 31.064 31.700 -2.486 0.000 0.898 29 E N 1.402 121.348 120.200 -0.423 0.000 2.204 29 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 29 E C 1.561 178.084 176.600 -0.129 0.000 0.990 29 E CA 1.361 57.650 56.400 -0.186 0.000 0.821 29 E CB -1.003 28.658 29.700 -0.065 0.000 0.750 29 E HN 0.580 nan 8.360 nan 0.000 0.477 30 Y N -1.538 118.714 120.300 -0.079 0.000 2.578 30 Y HA 0.043 4.592 4.550 -0.001 0.000 0.297 30 Y C 0.290 176.155 175.900 -0.057 0.000 1.176 30 Y CA -0.799 57.260 58.100 -0.067 0.000 1.315 30 Y CB -1.571 36.845 38.460 -0.072 0.000 1.031 30 Y HN -0.131 nan 8.280 nan 0.000 0.524 31 Y N 3.044 123.189 120.300 -0.258 0.000 2.954 31 Y HA 0.060 4.610 4.550 -0.000 0.000 0.351 31 Y C 1.574 177.441 175.900 -0.055 0.000 1.282 31 Y CA 0.231 58.227 58.100 -0.174 0.000 1.614 31 Y CB 0.687 39.000 38.460 -0.245 0.000 1.183 31 Y HN 0.324 nan 8.280 nan 0.000 0.566 32 G N 3.953 112.503 108.800 -0.416 0.000 2.848 32 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.208 32 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.208 32 G C 0.176 174.639 174.900 -0.729 0.000 1.152 32 G CA 0.367 45.203 45.100 -0.439 0.000 0.789 32 G HN 0.909 nan 8.290 nan 0.000 0.531 33 E N -0.425 118.894 120.200 -1.468 0.000 2.252 33 E HA -0.244 4.106 4.350 -0.001 0.000 0.218 33 E C -0.181 175.722 176.600 -1.162 0.000 1.253 33 E CA 0.727 56.347 56.400 -1.300 0.000 0.705 33 E CB -1.763 27.556 29.700 -0.635 0.000 1.172 33 E HN 0.861 nan 8.360 nan 0.000 0.369 34 N N -1.926 116.289 118.700 -0.809 0.000 2.927 34 N HA 0.358 5.098 4.740 -0.001 0.000 0.248 34 N C 0.286 175.782 175.510 -0.023 0.000 1.443 34 N CA -0.958 51.887 53.050 -0.342 0.000 0.870 34 N CB 0.393 38.746 38.487 -0.223 0.000 1.444 34 N HN -0.066 nan 8.380 nan 0.000 0.519 35 L N -0.624 120.653 121.223 0.091 0.000 2.141 35 L HA -0.032 4.307 4.340 -0.001 0.000 0.209 35 L C 0.918 177.886 176.870 0.164 0.000 1.094 35 L CA 1.184 56.123 54.840 0.166 0.000 0.763 35 L CB -0.417 41.723 42.059 0.134 0.000 0.908 35 L HN 0.634 nan 8.230 nan 0.000 0.437 36 D N 0.365 120.826 120.400 0.101 0.000 2.183 36 D HA -0.100 4.540 4.640 -0.001 0.000 0.203 36 D C 2.235 178.646 176.300 0.186 0.000 0.969 36 D CA 1.390 55.471 54.000 0.135 0.000 0.842 36 D CB 0.197 41.033 40.800 0.059 0.000 0.957 36 D HN 0.319 nan 8.370 nan 0.000 0.484 37 A N 1.090 123.974 122.820 0.108 0.000 1.898 37 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 37 A C 2.162 179.921 177.584 0.291 0.000 1.181 37 A CA 0.763 52.882 52.037 0.137 0.000 0.620 37 A CB -0.577 18.374 19.000 -0.083 0.000 0.819 37 A HN 0.215 nan 8.150 nan 0.000 0.442 38 L N -0.763 120.658 121.223 0.331 0.000 2.056 38 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 38 L C 2.262 179.217 176.870 0.141 0.000 1.078 38 L CA 2.045 57.063 54.840 0.297 0.000 0.749 38 L CB -0.716 41.507 42.059 0.274 0.000 0.901 38 L HN 0.687 nan 8.230 nan 0.000 0.433 39 W N 0.704 122.025 121.300 0.035 0.000 2.335 39 W HA -0.312 4.348 4.660 -0.001 0.000 0.311 39 W C 2.120 178.671 176.519 0.055 0.000 1.213 39 W CA 2.094 59.449 57.345 0.018 0.000 1.274 39 W CB -0.446 29.030 29.460 0.027 0.000 1.148 39 W HN 0.443 nan 8.180 nan 0.000 0.498 40 D N -0.138 120.362 120.400 0.167 0.000 2.123 40 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 40 D C 2.223 178.539 176.300 0.026 0.000 0.992 40 D CA 2.376 56.432 54.000 0.093 0.000 0.833 40 D CB -0.628 40.283 40.800 0.185 0.000 0.954 40 D HN 0.040 nan 8.370 nan 0.000 0.455 41 C N -0.250 119.078 119.300 0.047 0.000 2.435 41 C HA 0.041 4.501 4.460 -0.001 0.000 0.279 41 C C 2.773 177.764 174.990 0.001 0.000 1.321 41 C CA 0.080 59.125 59.018 0.045 0.000 1.752 41 C CB -1.133 26.558 27.740 -0.083 0.000 1.959 41 C HN 0.432 nan 8.230 nan 0.000 0.500 42 L N 1.068 122.218 121.223 -0.121 0.000 2.093 42 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 42 L C 2.826 179.641 176.870 -0.092 0.000 1.085 42 L CA 1.574 56.353 54.840 -0.101 0.000 0.755 42 L CB -0.717 41.204 42.059 -0.231 0.000 0.904 42 L HN 0.305 nan 8.230 nan 0.000 0.435 43 A N -0.365 122.270 122.820 -0.309 0.000 2.014 43 A HA 0.112 4.432 4.320 -0.001 0.000 0.218 43 A C 1.615 179.179 177.584 -0.032 0.000 1.163 43 A CA 1.394 53.274 52.037 -0.261 0.000 0.652 43 A CB -0.310 18.466 19.000 -0.374 0.000 0.808 43 A HN 0.435 nan 8.150 nan 0.000 0.449 44 G N -3.437 105.387 108.800 0.040 0.000 5.414 44 G HA2 0.373 4.333 3.960 -0.001 0.000 0.202 44 G HA3 0.373 4.333 3.960 -0.001 0.000 0.202 44 G C -0.032 174.996 174.900 0.214 0.000 0.727 44 G CA 0.392 45.555 45.100 0.106 0.000 0.670 44 G HN 0.403 nan 8.290 nan 0.000 0.442 45 W N 0.126 121.393 121.300 -0.056 0.000 5.574 45 W HA 0.148 4.808 4.660 -0.000 0.000 0.161 45 W C -0.661 175.765 176.519 -0.156 0.000 2.152 45 W CA 0.308 57.606 57.345 -0.078 0.000 1.951 45 W CB 0.070 29.489 29.460 -0.069 0.000 0.653 45 W HN -0.039 nan 8.180 nan 0.000 1.116 46 V N 3.497 123.455 119.914 0.073 0.000 2.901 46 V HA -0.078 4.041 4.120 -0.001 0.000 0.307 46 V C 0.586 176.374 176.094 -0.510 0.000 1.084 46 V CA 0.727 62.917 62.300 -0.184 0.000 1.184 46 V CB 0.618 32.303 31.823 -0.229 0.000 0.941 46 V HN 0.093 nan 8.190 nan 0.000 0.493 47 E N 2.542 122.477 120.200 -0.441 0.000 2.338 47 E HA 0.244 4.594 4.350 -0.001 0.000 0.272 47 E C -1.539 174.724 176.600 -0.562 0.000 1.029 47 E CA -0.292 55.871 56.400 -0.395 0.000 0.872 47 E CB 0.549 30.119 29.700 -0.216 0.000 1.015 47 E HN 0.555 nan 8.360 nan 0.000 0.417 48 Y N 2.542 122.830 120.300 -0.021 0.000 2.570 48 Y HA 0.380 4.930 4.550 -0.001 0.000 0.345 48 Y C -1.927 173.967 175.900 -0.011 0.000 1.014 48 Y CA -2.500 55.596 58.100 -0.008 0.000 1.063 48 Y CB 1.057 39.512 38.460 -0.008 0.000 1.272 48 Y HN 0.547 nan 8.280 nan 0.000 0.477 49 P HA 0.283 nan 4.420 nan 0.000 0.272 49 P C -1.387 176.032 177.300 0.197 0.000 1.223 49 P CA -0.351 62.880 63.100 0.217 0.000 0.784 49 P CB 0.714 32.477 31.700 0.105 0.000 0.923 50 L N 2.607 123.999 121.223 0.282 0.000 2.362 50 L HA 0.585 4.925 4.340 -0.001 0.000 0.271 50 L C -1.315 175.631 176.870 0.128 0.000 1.002 50 L CA -0.627 54.325 54.840 0.187 0.000 0.818 50 L CB 2.152 44.375 42.059 0.273 0.000 1.298 50 L HN 0.072 nan 8.230 nan 0.000 0.420 51 V N 5.764 125.718 119.914 0.067 0.000 2.376 51 V HA 0.427 4.547 4.120 -0.001 0.000 0.287 51 V C -0.653 175.441 176.094 0.001 0.000 1.015 51 V CA -0.470 61.851 62.300 0.035 0.000 0.834 51 V CB 1.354 33.190 31.823 0.022 0.000 1.001 51 V HN 0.670 nan 8.190 nan 0.000 0.428 52 L N 4.583 125.789 121.223 -0.028 0.000 2.272 52 L HA 0.590 4.930 4.340 -0.001 0.000 0.289 52 L C -0.035 176.811 176.870 -0.040 0.000 1.032 52 L CA 0.174 54.956 54.840 -0.097 0.000 0.810 52 L CB 1.359 43.253 42.059 -0.275 0.000 1.205 52 L HN 0.791 nan 8.230 nan 0.000 0.422 53 E N 5.298 125.484 120.200 -0.024 0.000 2.092 53 E HA 0.148 4.498 4.350 -0.001 0.000 0.271 53 E C -1.781 174.873 176.600 0.090 0.000 0.919 53 E CA -0.648 55.773 56.400 0.036 0.000 0.760 53 E CB 0.688 30.401 29.700 0.022 0.000 1.106 53 E HN 0.648 nan 8.360 nan 0.000 0.408 54 W N 7.005 128.282 121.300 -0.038 0.000 2.299 54 W HA 0.361 5.021 4.660 -0.001 0.000 0.319 54 W C -0.799 175.755 176.519 0.059 0.000 1.008 54 W CA -1.068 56.287 57.345 0.016 0.000 1.384 54 W CB 0.517 30.008 29.460 0.051 0.000 1.220 54 W HN 0.602 nan 8.180 nan 0.000 0.402 55 R N 3.898 124.628 120.500 0.383 0.000 2.532 55 R HA 0.218 4.557 4.340 -0.001 0.000 0.272 55 R C 0.503 176.982 176.300 0.297 0.000 1.032 55 R CA -0.555 55.700 56.100 0.259 0.000 1.089 55 R CB 0.709 31.092 30.300 0.138 0.000 1.098 55 R HN 0.276 nan 8.270 nan 0.000 0.526 56 Q N 0.897 120.812 119.800 0.192 0.000 2.453 56 Q HA -0.270 4.070 4.340 -0.001 0.000 0.294 56 Q C 0.339 176.445 176.000 0.177 0.000 1.295 56 Q CA 0.622 56.515 55.803 0.150 0.000 0.853 56 Q CB -1.780 27.023 28.738 0.108 0.000 1.193 56 Q HN 0.744 nan 8.270 nan 0.000 0.461 57 F N 1.471 121.436 119.950 0.025 0.000 2.095 57 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 57 F C 2.240 177.994 175.800 -0.077 0.000 1.104 57 F CA 2.444 60.351 58.000 -0.155 0.000 1.232 57 F CB 0.126 38.871 39.000 -0.426 0.000 0.987 57 F HN 0.276 nan 8.300 nan 0.000 0.475 58 E N 0.360 120.588 120.200 0.046 0.000 2.070 58 E HA -0.269 4.081 4.350 -0.001 0.000 0.197 58 E C 2.156 178.705 176.600 -0.086 0.000 1.004 58 E CA 2.048 58.435 56.400 -0.021 0.000 0.805 58 E CB -0.406 29.322 29.700 0.046 0.000 0.744 58 E HN 0.615 nan 8.360 nan 0.000 0.451 59 Q N -0.371 119.406 119.800 -0.037 0.000 2.124 59 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 59 Q C 2.288 178.255 176.000 -0.055 0.000 0.977 59 Q CA 1.708 57.494 55.803 -0.028 0.000 0.850 59 Q CB -0.234 28.508 28.738 0.006 0.000 0.901 59 Q HN 0.416 nan 8.270 nan 0.000 0.429 60 S N 0.665 116.321 115.700 -0.074 0.000 2.442 60 S HA -0.117 4.352 4.470 -0.001 0.000 0.236 60 S C 1.622 176.129 174.600 -0.155 0.000 1.007 60 S CA 0.855 59.021 58.200 -0.057 0.000 0.965 60 S CB -0.065 63.208 63.200 0.121 0.000 0.773 60 S HN 0.250 nan 8.310 nan 0.000 0.504 61 K N 0.878 121.110 120.400 -0.280 0.000 2.155 61 K HA 0.015 4.335 4.320 -0.001 0.000 0.203 61 K C 2.544 179.092 176.600 -0.087 0.000 1.052 61 K CA 1.036 57.197 56.287 -0.209 0.000 0.948 61 K CB -0.229 32.152 32.500 -0.199 0.000 0.728 61 K HN 0.446 nan 8.250 nan 0.000 0.448 62 Q N 0.490 120.249 119.800 -0.067 0.000 2.112 62 Q HA -0.130 4.210 4.340 -0.001 0.000 0.206 62 Q C 1.306 177.295 176.000 -0.018 0.000 0.987 62 Q CA 1.288 57.071 55.803 -0.032 0.000 0.858 62 Q CB 0.070 28.795 28.738 -0.023 0.000 0.905 62 Q HN 0.300 nan 8.270 nan 0.000 0.420 63 L N -0.368 120.846 121.223 -0.016 0.000 2.910 63 L HA 0.112 4.452 4.340 -0.001 0.000 0.252 63 L C 0.906 177.779 176.870 0.005 0.000 1.195 63 L CA 0.110 54.949 54.840 -0.003 0.000 1.003 63 L CB 0.644 42.703 42.059 -0.000 0.000 1.328 63 L HN 0.183 nan 8.230 nan 0.000 0.540 64 T N -5.584 108.971 114.554 0.002 0.000 3.091 64 T HA 0.304 4.653 4.350 -0.001 0.000 0.277 64 T C 0.585 175.302 174.700 0.027 0.000 0.996 64 T CA -0.248 61.865 62.100 0.022 0.000 0.897 64 T CB 0.698 69.584 68.868 0.030 0.000 1.109 64 T HN 0.247 nan 8.240 nan 0.000 0.534 65 E N 1.746 121.955 120.200 0.014 0.000 3.148 65 E HA -0.288 4.062 4.350 -0.001 0.000 0.342 65 E C -0.094 176.519 176.600 0.022 0.000 1.461 65 E CA 1.671 58.082 56.400 0.018 0.000 1.588 65 E CB -1.372 28.345 29.700 0.027 0.000 1.798 65 E HN 0.619 nan 8.360 nan 0.000 0.512 66 N N 0.803 119.525 118.700 0.037 0.000 2.314 66 N HA 0.176 4.915 4.740 -0.001 0.000 0.200 66 N C 1.201 176.757 175.510 0.077 0.000 1.135 66 N CA 0.285 53.364 53.050 0.050 0.000 0.835 66 N CB 0.376 38.892 38.487 0.048 0.000 0.989 66 N HN 0.411 nan 8.380 nan 0.000 0.478 67 G N 1.102 109.951 108.800 0.081 0.000 2.404 67 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.215 67 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.215 67 G C 1.648 176.644 174.900 0.161 0.000 1.174 67 G CA 0.780 45.950 45.100 0.118 0.000 0.780 67 G HN 0.355 nan 8.290 nan 0.000 0.537 68 A N 0.472 123.367 122.820 0.125 0.000 1.883 68 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 68 A C 2.264 179.998 177.584 0.251 0.000 1.186 68 A CA 2.078 54.231 52.037 0.193 0.000 0.624 68 A CB -0.393 18.479 19.000 -0.214 0.000 0.822 68 A HN 0.271 nan 8.150 nan 0.000 0.444 69 E N 0.392 120.711 120.200 0.198 0.000 2.072 69 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 69 E C 2.562 179.281 176.600 0.198 0.000 0.985 69 E CA 1.559 58.102 56.400 0.239 0.000 0.801 69 E CB -0.458 29.338 29.700 0.160 0.000 0.750 69 E HN 0.748 nan 8.360 nan 0.000 0.452 70 S N -0.029 115.777 115.700 0.178 0.000 2.382 70 S HA -0.103 4.367 4.470 -0.001 0.000 0.228 70 S C 2.274 177.017 174.600 0.239 0.000 1.027 70 S CA 1.224 59.527 58.200 0.172 0.000 0.991 70 S CB -0.626 62.659 63.200 0.141 0.000 0.823 70 S HN 0.043 nan 8.310 nan 0.000 0.469 71 V N 1.922 122.027 119.914 0.318 0.000 2.358 71 V HA -0.090 4.030 4.120 -0.001 0.000 0.246 71 V C 2.451 178.902 176.094 0.594 0.000 1.047 71 V CA 1.672 64.229 62.300 0.428 0.000 1.035 71 V CB -0.857 31.243 31.823 0.462 0.000 0.658 71 V HN 0.480 nan 8.190 nan 0.000 0.452 72 L N 0.064 121.626 121.223 0.564 0.000 2.042 72 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 72 L C 2.434 179.521 176.870 0.361 0.000 1.076 72 L CA 1.967 57.087 54.840 0.465 0.000 0.749 72 L CB -0.783 41.301 42.059 0.041 0.000 0.893 72 L HN 0.243 nan 8.230 nan 0.000 0.432 73 Q N -0.591 119.357 119.800 0.247 0.000 2.124 73 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 73 Q C 2.384 178.518 176.000 0.224 0.000 0.977 73 Q CA 1.696 57.608 55.803 0.182 0.000 0.850 73 Q CB -0.800 28.012 28.738 0.122 0.000 0.901 73 Q HN 0.490 nan 8.270 nan 0.000 0.429 74 V N 0.252 120.318 119.914 0.254 0.000 2.343 74 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 74 V C 1.950 178.192 176.094 0.247 0.000 1.051 74 V CA 1.623 64.075 62.300 0.254 0.000 1.036 74 V CB -0.681 31.259 31.823 0.194 0.000 0.654 74 V HN 0.186 nan 8.190 nan 0.000 0.451 75 F N 0.350 120.453 119.950 0.255 0.000 2.134 75 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 75 F C 2.608 178.511 175.800 0.172 0.000 1.097 75 F CA 1.577 59.703 58.000 0.210 0.000 1.264 75 F CB -0.416 38.711 39.000 0.212 0.000 1.001 75 F HN -0.013 nan 8.300 nan 0.000 0.479 76 R N -0.121 120.581 120.500 0.336 0.000 2.115 76 R HA -0.167 4.173 4.340 -0.001 0.000 0.230 76 R C 2.113 178.529 176.300 0.194 0.000 1.111 76 R CA 1.406 57.632 56.100 0.209 0.000 0.976 76 R CB -0.455 29.926 30.300 0.136 0.000 0.870 76 R HN 0.389 nan 8.270 nan 0.000 0.445 77 E N 0.840 121.185 120.200 0.242 0.000 2.107 77 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 77 E C 1.898 178.725 176.600 0.379 0.000 0.982 77 E CA 0.920 57.483 56.400 0.272 0.000 0.809 77 E CB 0.028 29.875 29.700 0.244 0.000 0.756 77 E HN 0.320 nan 8.360 nan 0.000 0.459 78 A N 1.666 124.719 122.820 0.388 0.000 1.902 78 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 78 A C 2.124 179.742 177.584 0.056 0.000 1.181 78 A CA 1.826 53.927 52.037 0.108 0.000 0.623 78 A CB -0.503 18.444 19.000 -0.089 0.000 0.818 78 A HN 0.235 nan 8.150 nan 0.000 0.443 79 K N -0.295 120.165 120.400 0.100 0.000 2.057 79 K HA -0.038 4.282 4.320 -0.001 0.000 0.206 79 K C 2.080 178.705 176.600 0.043 0.000 1.050 79 K CA 1.205 57.521 56.287 0.048 0.000 0.935 79 K CB -0.348 32.204 32.500 0.086 0.000 0.715 79 K HN 0.337 nan 8.250 nan 0.000 0.439 80 A N 1.440 124.310 122.820 0.083 0.000 1.972 80 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 80 A C 1.632 179.258 177.584 0.069 0.000 1.169 80 A CA 1.524 53.605 52.037 0.073 0.000 0.635 80 A CB -0.343 18.708 19.000 0.086 0.000 0.810 80 A HN 0.404 nan 8.150 nan 0.000 0.446 81 E N -1.507 118.750 120.200 0.095 0.000 2.482 81 E HA 0.132 4.482 4.350 -0.001 0.000 0.196 81 E C 1.244 177.853 176.600 0.014 0.000 1.047 81 E CA 0.701 57.152 56.400 0.084 0.000 0.869 81 E CB 0.009 29.798 29.700 0.148 0.000 0.836 81 E HN 0.803 nan 8.360 nan 0.000 0.520 82 G N 0.814 109.599 108.800 -0.025 0.000 2.211 82 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.201 82 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.201 82 G C 0.458 175.262 174.900 -0.160 0.000 0.997 82 G CA -0.140 44.920 45.100 -0.067 0.000 0.652 82 G HN 0.268 nan 8.290 nan 0.000 0.500 83 C N 1.841 121.000 119.300 -0.235 0.000 2.642 83 C HA 0.413 4.873 4.460 -0.001 0.000 0.420 83 C C 0.862 175.587 174.990 -0.441 0.000 1.349 83 C CA 0.031 58.732 59.018 -0.528 0.000 1.821 83 C CB 0.656 28.027 27.740 -0.615 0.000 2.637 83 C HN 0.489 nan 8.230 nan 0.000 0.605 84 D N 3.224 123.296 120.400 -0.547 0.000 2.470 84 D HA 0.321 4.960 4.640 -0.001 0.000 0.226 84 D C -0.271 175.992 176.300 -0.062 0.000 1.196 84 D CA 0.202 54.077 54.000 -0.207 0.000 0.979 84 D CB -0.225 40.515 40.800 -0.100 0.000 1.059 84 D HN 0.446 nan 8.370 nan 0.000 0.515 85 I N 2.193 122.757 120.570 -0.009 0.000 2.436 85 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 85 I C 0.049 176.211 176.117 0.075 0.000 1.010 85 I CA -0.657 60.709 61.300 0.110 0.000 1.098 85 I CB 2.262 40.371 38.000 0.181 0.000 1.266 85 I HN 0.002 nan 8.210 nan 0.000 0.434 86 T N 6.992 121.589 114.554 0.071 0.000 2.779 86 T HA 0.597 4.946 4.350 -0.001 0.000 0.280 86 T C -0.216 174.502 174.700 0.030 0.000 0.987 86 T CA -0.301 61.824 62.100 0.041 0.000 0.966 86 T CB 1.046 69.933 68.868 0.031 0.000 0.933 86 T HN 0.263 nan 8.240 nan 0.000 0.442 87 I N 4.111 124.693 120.570 0.019 0.000 2.362 87 I HA 0.452 4.622 4.170 -0.001 0.000 0.289 87 I C -0.519 175.597 176.117 -0.002 0.000 0.994 87 I CA -0.724 60.577 61.300 0.002 0.000 1.158 87 I CB 1.403 39.404 38.000 0.003 0.000 1.315 87 I HN 0.479 nan 8.210 nan 0.000 0.451 88 I N 7.414 127.990 120.570 0.011 0.000 2.354 88 I HA 0.320 4.490 4.170 -0.001 0.000 0.286 88 I C -0.509 175.626 176.117 0.031 0.000 1.007 88 I CA -0.308 61.000 61.300 0.013 0.000 1.167 88 I CB 1.057 39.069 38.000 0.021 0.000 1.320 88 I HN 0.333 nan 8.210 nan 0.000 0.458 89 L N 6.959 128.171 121.223 -0.018 0.000 2.257 89 L HA 0.488 4.828 4.340 -0.001 0.000 0.290 89 L C 0.210 177.074 176.870 -0.009 0.000 1.044 89 L CA -0.077 54.735 54.840 -0.046 0.000 0.810 89 L CB 0.969 42.911 42.059 -0.196 0.000 1.193 89 L HN 0.670 nan 8.230 nan 0.000 0.425 90 S N 0.000 115.732 115.700 0.054 0.000 2.498 90 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 90 S CA 0.000 58.234 58.200 0.057 0.000 1.107 90 S CB 0.000 63.236 63.200 0.061 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517