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 3da7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWD CLTGWVEYPL 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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.007 0.000 1.302 2 K N 2.365 122.756 120.400 -0.015 0.000 2.453 2 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 2 K C -0.631 175.969 176.600 0.001 0.000 1.045 2 K CA 0.415 56.689 56.287 -0.022 0.000 1.059 2 K CB 0.379 32.846 32.500 -0.055 0.000 0.901 2 K HN 0.424 nan 8.250 nan 0.000 0.475 3 K N 2.646 123.042 120.400 -0.006 0.000 2.339 3 K HA 0.580 4.900 4.320 -0.000 0.000 0.264 3 K C -1.529 175.063 176.600 -0.014 0.000 0.986 3 K CA -0.511 55.774 56.287 -0.004 0.000 0.866 3 K CB 1.276 33.773 32.500 -0.006 0.000 1.103 3 K HN 0.493 nan 8.250 nan 0.000 0.441 4 A N 3.847 126.657 122.820 -0.017 0.000 2.318 4 A HA 0.676 4.996 4.320 -0.000 0.000 0.317 4 A C -1.200 176.344 177.584 -0.066 0.000 1.159 4 A CA -0.710 51.303 52.037 -0.040 0.000 0.799 4 A CB 1.106 20.089 19.000 -0.029 0.000 1.194 4 A HN 0.436 nan 8.150 nan 0.000 0.479 5 V N 4.216 124.084 119.914 -0.076 0.000 2.487 5 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 5 V C -0.730 175.283 176.094 -0.135 0.000 1.028 5 V CA -0.540 61.712 62.300 -0.082 0.000 0.860 5 V CB 1.492 33.288 31.823 -0.044 0.000 0.991 5 V HN 0.713 nan 8.190 nan 0.000 0.427 6 I N 3.693 124.146 120.570 -0.195 0.000 2.355 6 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 6 I C 0.034 176.070 176.117 -0.135 0.000 0.999 6 I CA -0.784 60.336 61.300 -0.300 0.000 1.163 6 I CB 1.201 38.734 38.000 -0.777 0.000 1.316 6 I HN 0.617 nan 8.210 nan 0.000 0.454 7 N N 4.432 123.086 118.700 -0.078 0.000 2.521 7 N HA 0.258 4.998 4.740 -0.000 0.000 0.236 7 N C 1.501 177.031 175.510 0.032 0.000 1.067 7 N CA -0.106 52.946 53.050 0.003 0.000 0.939 7 N CB 1.219 39.705 38.487 -0.002 0.000 1.201 7 N HN 0.830 nan 8.380 nan 0.000 0.511 8 G N 1.636 110.515 108.800 0.131 0.000 2.470 8 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 8 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 8 G C 1.029 175.998 174.900 0.115 0.000 1.121 8 G CA 0.527 45.751 45.100 0.205 0.000 0.766 8 G HN 0.692 nan 8.290 nan 0.000 0.553 9 E N -0.320 119.926 120.200 0.076 0.000 2.479 9 E HA 0.106 4.456 4.350 -0.000 0.000 0.193 9 E C 1.734 178.352 176.600 0.029 0.000 1.049 9 E CA -0.104 56.323 56.400 0.044 0.000 0.870 9 E CB -0.016 29.705 29.700 0.036 0.000 0.944 9 E HN 0.309 nan 8.360 nan 0.000 0.492 10 Q N 0.449 120.264 119.800 0.025 0.000 2.398 10 Q HA 0.083 4.423 4.340 -0.000 0.000 0.204 10 Q C 0.447 176.451 176.000 0.008 0.000 0.932 10 Q CA 0.249 56.059 55.803 0.010 0.000 0.916 10 Q CB 0.472 29.209 28.738 -0.001 0.000 1.024 10 Q HN 0.360 nan 8.270 nan 0.000 0.504 11 I N 2.130 122.710 120.570 0.015 0.000 2.517 11 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 11 I C 1.384 177.513 176.117 0.020 0.000 1.106 11 I CA 0.516 61.825 61.300 0.015 0.000 1.402 11 I CB 0.623 38.642 38.000 0.031 0.000 1.399 11 I HN 0.064 nan 8.210 nan 0.000 0.535 12 R N 3.757 124.268 120.500 0.018 0.000 2.254 12 R HA 0.172 4.512 4.340 -0.000 0.000 0.193 12 R C 0.342 176.657 176.300 0.024 0.000 0.929 12 R CA 0.269 56.381 56.100 0.019 0.000 1.038 12 R CB 0.210 30.520 30.300 0.016 0.000 1.009 12 R HN 0.783 nan 8.270 nan 0.000 0.512 13 S N -1.153 114.565 115.700 0.030 0.000 2.656 13 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 13 S C 0.408 175.038 174.600 0.050 0.000 1.132 13 S CA -0.814 57.409 58.200 0.039 0.000 0.819 13 S CB 0.438 63.662 63.200 0.039 0.000 1.119 13 S HN -0.082 nan 8.310 nan 0.000 0.476 14 I N 1.953 122.563 120.570 0.066 0.000 2.252 14 I HA -0.018 4.152 4.170 -0.000 0.000 0.245 14 I C 2.281 178.478 176.117 0.133 0.000 1.102 14 I CA 2.057 63.409 61.300 0.088 0.000 1.385 14 I CB -0.878 37.193 38.000 0.118 0.000 1.064 14 I HN 0.738 nan 8.210 nan 0.000 0.414 15 S N 0.189 115.972 115.700 0.138 0.000 2.383 15 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 15 S C 1.756 176.433 174.600 0.128 0.000 1.030 15 S CA 1.670 59.961 58.200 0.152 0.000 1.002 15 S CB -0.550 62.702 63.200 0.087 0.000 0.829 15 S HN 0.604 nan 8.310 nan 0.000 0.467 16 D N 0.799 121.244 120.400 0.075 0.000 2.178 16 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 16 D C 1.767 178.079 176.300 0.020 0.000 0.974 16 D CA 0.367 54.394 54.000 0.044 0.000 0.841 16 D CB -0.214 40.602 40.800 0.026 0.000 0.953 16 D HN 0.226 nan 8.370 nan 0.000 0.478 17 L N 0.088 121.307 121.223 -0.006 0.000 2.109 17 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 17 L C 2.024 178.845 176.870 -0.083 0.000 1.086 17 L CA 1.744 56.527 54.840 -0.096 0.000 0.760 17 L CB -0.742 41.237 42.059 -0.133 0.000 0.910 17 L HN 0.165 nan 8.230 nan 0.000 0.437 18 H N -0.424 118.701 119.070 0.092 0.000 2.389 18 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 18 H C 2.201 177.623 175.328 0.156 0.000 1.081 18 H CA 1.813 57.973 56.048 0.187 0.000 1.345 18 H CB -0.236 29.660 29.762 0.223 0.000 1.393 18 H HN 0.596 nan 8.280 nan 0.000 0.520 19 Q N 0.772 120.691 119.800 0.199 0.000 2.124 19 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 19 Q C 2.466 178.487 176.000 0.035 0.000 0.977 19 Q CA 1.870 57.739 55.803 0.109 0.000 0.850 19 Q CB -1.259 27.522 28.738 0.072 0.000 0.901 19 Q HN 0.478 nan 8.270 nan 0.000 0.429 20 T N 1.133 115.687 114.554 -0.001 0.000 2.777 20 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 20 T C 2.026 176.681 174.700 -0.075 0.000 1.040 20 T CA 1.247 63.313 62.100 -0.057 0.000 1.141 20 T CB -0.266 68.539 68.868 -0.105 0.000 0.868 20 T HN 0.471 nan 8.240 nan 0.000 0.444 21 L N 0.766 121.950 121.223 -0.065 0.000 2.046 21 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 21 L C 2.720 179.507 176.870 -0.138 0.000 1.077 21 L CA 1.409 56.208 54.840 -0.068 0.000 0.747 21 L CB -0.524 41.543 42.059 0.013 0.000 0.896 21 L HN 0.246 nan 8.230 nan 0.000 0.432 22 K N 0.988 121.292 120.400 -0.160 0.000 2.044 22 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 22 K C 2.224 178.740 176.600 -0.141 0.000 1.049 22 K CA 2.130 58.271 56.287 -0.244 0.000 0.927 22 K CB -0.002 32.449 32.500 -0.081 0.000 0.713 22 K HN 0.012 nan 8.250 nan 0.000 0.443 23 K N 0.855 121.208 120.400 -0.077 0.000 2.002 23 K HA -0.143 4.176 4.320 -0.000 0.000 0.209 23 K C 1.927 178.496 176.600 -0.052 0.000 1.048 23 K CA 1.876 58.131 56.287 -0.054 0.000 0.930 23 K CB -0.054 32.422 32.500 -0.039 0.000 0.714 23 K HN 0.140 nan 8.250 nan 0.000 0.438 24 E N 0.279 120.443 120.200 -0.060 0.000 2.150 24 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 24 E C 1.874 178.453 176.600 -0.035 0.000 0.985 24 E CA 0.980 57.350 56.400 -0.050 0.000 0.814 24 E CB 0.054 29.713 29.700 -0.069 0.000 0.752 24 E HN 0.412 nan 8.360 nan 0.000 0.466 25 L N -0.309 120.889 121.223 -0.041 0.000 2.567 25 L HA 0.234 4.574 4.340 -0.000 0.000 0.225 25 L C 0.769 177.656 176.870 0.029 0.000 1.119 25 L CA 0.259 55.092 54.840 -0.013 0.000 0.871 25 L CB -0.011 42.034 42.059 -0.024 0.000 1.036 25 L HN -0.038 nan 8.230 nan 0.000 0.459 26 A N 0.681 123.503 122.820 0.003 0.000 2.876 26 A HA -0.182 4.138 4.320 -0.000 0.000 0.287 26 A C 0.241 177.915 177.584 0.150 0.000 1.455 26 A CA 0.321 52.398 52.037 0.066 0.000 0.744 26 A CB -2.397 16.658 19.000 0.092 0.000 1.041 26 A HN 0.300 nan 8.150 nan 0.000 0.500 27 L N 0.382 121.529 121.223 -0.127 0.000 2.466 27 L HA 0.448 4.788 4.340 -0.000 0.000 0.257 27 L C -1.178 175.346 176.870 -0.576 0.000 1.189 27 L CA -1.950 52.591 54.840 -0.498 0.000 0.813 27 L CB 0.149 41.792 42.059 -0.694 0.000 1.118 27 L HN 0.336 nan 8.230 nan 0.000 0.471 28 P HA 0.032 nan 4.420 nan 0.000 0.272 28 P C -0.021 176.905 177.300 -0.624 0.000 1.230 28 P CA -0.280 62.253 63.100 -0.945 0.000 0.788 28 P CB 0.916 31.649 31.700 -1.613 0.000 0.949 29 E N 1.104 121.060 120.200 -0.407 0.000 2.204 29 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 29 E C 1.484 178.013 176.600 -0.118 0.000 0.990 29 E CA 1.494 57.782 56.400 -0.188 0.000 0.821 29 E CB -1.002 28.646 29.700 -0.086 0.000 0.750 29 E HN 0.574 nan 8.360 nan 0.000 0.477 30 Y N -1.464 118.795 120.300 -0.067 0.000 2.578 30 Y HA 0.092 4.642 4.550 -0.000 0.000 0.297 30 Y C 0.073 175.935 175.900 -0.064 0.000 1.176 30 Y CA -0.852 57.210 58.100 -0.064 0.000 1.315 30 Y CB -1.712 36.704 38.460 -0.073 0.000 1.031 30 Y HN -0.088 nan 8.280 nan 0.000 0.524 31 Y N 2.795 122.987 120.300 -0.181 0.000 2.916 31 Y HA 0.131 4.681 4.550 0.000 0.000 0.344 31 Y C 1.588 177.474 175.900 -0.024 0.000 1.282 31 Y CA 0.175 58.206 58.100 -0.114 0.000 1.604 31 Y CB 0.787 39.113 38.460 -0.223 0.000 1.207 31 Y HN 0.316 nan 8.280 nan 0.000 0.561 32 G N 3.810 112.278 108.800 -0.554 0.000 2.848 32 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.208 32 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.208 32 G C 0.192 174.678 174.900 -0.691 0.000 1.152 32 G CA 0.372 45.186 45.100 -0.477 0.000 0.789 32 G HN 0.923 nan 8.290 nan 0.000 0.531 33 E N -0.447 118.960 120.200 -1.321 0.000 2.252 33 E HA -0.241 4.109 4.350 -0.000 0.000 0.218 33 E C -0.179 175.758 176.600 -1.104 0.000 1.253 33 E CA 0.668 56.432 56.400 -1.059 0.000 0.705 33 E CB -1.669 27.802 29.700 -0.380 0.000 1.172 33 E HN 0.878 nan 8.360 nan 0.000 0.369 34 N N -1.928 116.196 118.700 -0.960 0.000 2.934 34 N HA 0.388 5.128 4.740 -0.000 0.000 0.253 34 N C 0.299 175.724 175.510 -0.142 0.000 1.466 34 N CA -0.978 51.791 53.050 -0.469 0.000 0.858 34 N CB 0.431 38.773 38.487 -0.242 0.000 1.459 34 N HN -0.065 nan 8.380 nan 0.000 0.532 35 L N -0.503 120.762 121.223 0.070 0.000 2.093 35 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 35 L C 0.989 177.952 176.870 0.155 0.000 1.085 35 L CA 1.270 56.216 54.840 0.178 0.000 0.755 35 L CB -0.439 41.712 42.059 0.153 0.000 0.904 35 L HN 0.640 nan 8.230 nan 0.000 0.435 36 D N 0.381 120.830 120.400 0.083 0.000 2.117 36 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 36 D C 2.228 178.617 176.300 0.148 0.000 0.982 36 D CA 1.519 55.586 54.000 0.111 0.000 0.828 36 D CB 0.127 40.954 40.800 0.046 0.000 0.967 36 D HN 0.325 nan 8.370 nan 0.000 0.464 37 A N 1.227 124.075 122.820 0.046 0.000 1.902 37 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 37 A C 2.177 179.917 177.584 0.260 0.000 1.181 37 A CA 0.897 52.965 52.037 0.052 0.000 0.623 37 A CB -0.715 18.118 19.000 -0.278 0.000 0.818 37 A HN 0.202 nan 8.150 nan 0.000 0.443 38 L N -0.663 120.749 121.223 0.315 0.000 2.012 38 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 38 L C 2.304 179.290 176.870 0.194 0.000 1.073 38 L CA 2.274 57.319 54.840 0.343 0.000 0.748 38 L CB -0.847 41.421 42.059 0.349 0.000 0.891 38 L HN 0.712 nan 8.230 nan 0.000 0.431 39 W N 0.405 121.736 121.300 0.052 0.000 2.363 39 W HA -0.270 4.390 4.660 -0.000 0.000 0.296 39 W C 2.078 178.632 176.519 0.059 0.000 1.212 39 W CA 1.799 59.160 57.345 0.027 0.000 1.260 39 W CB -0.243 29.234 29.460 0.029 0.000 1.131 39 W HN 0.426 nan 8.180 nan 0.000 0.530 40 D N -0.136 120.338 120.400 0.125 0.000 2.117 40 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 40 D C 2.245 178.551 176.300 0.009 0.000 0.987 40 D CA 2.167 56.193 54.000 0.043 0.000 0.829 40 D CB -0.595 40.285 40.800 0.134 0.000 0.961 40 D HN 0.015 nan 8.370 nan 0.000 0.460 41 C N -0.173 119.165 119.300 0.063 0.000 2.440 41 C HA 0.023 4.483 4.460 -0.000 0.000 0.278 41 C C 2.819 177.828 174.990 0.032 0.000 1.295 41 C CA 0.146 59.207 59.018 0.071 0.000 1.738 41 C CB -1.113 26.622 27.740 -0.008 0.000 1.987 41 C HN 0.434 nan 8.230 nan 0.000 0.492 42 L N 0.878 122.048 121.223 -0.088 0.000 2.093 42 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 42 L C 2.549 179.362 176.870 -0.094 0.000 1.085 42 L CA 2.051 56.835 54.840 -0.094 0.000 0.755 42 L CB -0.802 41.139 42.059 -0.197 0.000 0.904 42 L HN 0.521 nan 8.230 nan 0.000 0.435 43 T N -4.591 109.763 114.554 -0.334 0.000 3.086 43 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 43 T C 1.030 175.658 174.700 -0.121 0.000 1.074 43 T CA 0.430 62.333 62.100 -0.328 0.000 0.988 43 T CB 0.608 69.045 68.868 -0.719 0.000 0.988 43 T HN 0.302 nan 8.240 nan 0.000 0.530 44 G N -0.556 108.228 108.800 -0.028 0.000 5.284 44 G HA2 0.355 4.315 3.960 -0.000 0.000 0.236 44 G HA3 0.355 4.315 3.960 -0.000 0.000 0.236 44 G C -0.044 174.971 174.900 0.192 0.000 0.870 44 G CA -0.265 44.871 45.100 0.060 0.000 0.724 44 G HN 0.360 nan 8.290 nan 0.000 0.336 45 W N 0.031 121.283 121.300 -0.081 0.000 5.574 45 W HA 0.159 4.819 4.660 -0.000 0.000 0.161 45 W C -0.612 175.811 176.519 -0.160 0.000 2.152 45 W CA 0.282 57.572 57.345 -0.093 0.000 1.951 45 W CB -0.069 29.343 29.460 -0.080 0.000 0.653 45 W HN -0.076 nan 8.180 nan 0.000 1.116 46 V N 4.092 123.984 119.914 -0.037 0.000 2.843 46 V HA -0.143 3.977 4.120 -0.000 0.000 0.305 46 V C 0.387 176.131 176.094 -0.584 0.000 1.120 46 V CA 1.124 63.236 62.300 -0.313 0.000 1.254 46 V CB 0.202 31.824 31.823 -0.336 0.000 0.901 46 V HN 0.222 nan 8.190 nan 0.000 0.503 47 E N 4.005 123.880 120.200 -0.541 0.000 2.216 47 E HA 0.520 4.870 4.350 -0.000 0.000 0.279 47 E C -1.518 174.785 176.600 -0.494 0.000 0.997 47 E CA -0.704 55.435 56.400 -0.434 0.000 0.817 47 E CB 0.964 30.497 29.700 -0.279 0.000 1.096 47 E HN 0.524 nan 8.360 nan 0.000 0.393 48 Y N 1.639 121.908 120.300 -0.051 0.000 2.528 48 Y HA 0.397 4.947 4.550 -0.000 0.000 0.335 48 Y C -1.914 173.970 175.900 -0.027 0.000 1.093 48 Y CA -2.545 55.539 58.100 -0.027 0.000 1.134 48 Y CB 0.797 39.245 38.460 -0.021 0.000 1.253 48 Y HN 0.569 nan 8.280 nan 0.000 0.478 49 P HA 0.293 nan 4.420 nan 0.000 0.272 49 P C -1.463 175.955 177.300 0.198 0.000 1.230 49 P CA -0.374 62.851 63.100 0.209 0.000 0.788 49 P CB 0.686 32.447 31.700 0.102 0.000 0.949 50 L N 1.482 122.868 121.223 0.272 0.000 2.401 50 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 50 L C -1.436 175.519 176.870 0.142 0.000 0.991 50 L CA -0.710 54.244 54.840 0.190 0.000 0.818 50 L CB 2.322 44.543 42.059 0.271 0.000 1.321 50 L HN 0.079 nan 8.230 nan 0.000 0.413 51 V N 5.351 125.314 119.914 0.081 0.000 2.350 51 V HA 0.422 4.542 4.120 -0.000 0.000 0.285 51 V C -0.515 175.594 176.094 0.026 0.000 1.014 51 V CA -0.498 61.832 62.300 0.051 0.000 0.831 51 V CB 1.286 33.127 31.823 0.028 0.000 1.000 51 V HN 0.662 nan 8.190 nan 0.000 0.433 52 L N 4.685 125.912 121.223 0.007 0.000 2.255 52 L HA 0.508 4.848 4.340 -0.000 0.000 0.289 52 L C 0.119 176.965 176.870 -0.039 0.000 1.046 52 L CA 0.347 55.144 54.840 -0.073 0.000 0.816 52 L CB 0.931 42.847 42.059 -0.238 0.000 1.197 52 L HN 0.784 nan 8.230 nan 0.000 0.427 53 E N 5.442 125.628 120.200 -0.023 0.000 2.073 53 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 53 E C -1.617 175.031 176.600 0.080 0.000 0.917 53 E CA -0.598 55.819 56.400 0.027 0.000 0.757 53 E CB 0.581 30.290 29.700 0.015 0.000 1.111 53 E HN 0.652 nan 8.360 nan 0.000 0.410 54 W N 7.249 128.503 121.300 -0.075 0.000 2.309 54 W HA 0.310 4.970 4.660 -0.001 0.000 0.332 54 W C -0.652 175.889 176.519 0.036 0.000 0.962 54 W CA -1.070 56.260 57.345 -0.025 0.000 1.497 54 W CB 0.334 29.773 29.460 -0.036 0.000 1.308 54 W HN 0.541 nan 8.180 nan 0.000 0.384 55 R N 4.243 124.952 120.500 0.348 0.000 2.539 55 R HA 0.110 4.450 4.340 -0.000 0.000 0.275 55 R C 0.600 177.081 176.300 0.303 0.000 1.077 55 R CA -0.300 55.945 56.100 0.241 0.000 1.097 55 R CB 0.600 30.976 30.300 0.127 0.000 1.018 55 R HN 0.292 nan 8.270 nan 0.000 0.483 56 Q N 1.448 121.370 119.800 0.203 0.000 2.451 56 Q HA -0.254 4.086 4.340 -0.000 0.000 0.305 56 Q C 0.318 176.429 176.000 0.185 0.000 1.345 56 Q CA 0.649 56.546 55.803 0.156 0.000 0.854 56 Q CB -1.662 27.144 28.738 0.114 0.000 1.162 56 Q HN 0.749 nan 8.270 nan 0.000 0.440 57 F N 1.275 121.232 119.950 0.010 0.000 2.134 57 F HA -0.165 4.362 4.527 0.000 0.000 0.299 57 F C 1.832 177.523 175.800 -0.182 0.000 1.097 57 F CA 1.994 59.848 58.000 -0.244 0.000 1.264 57 F CB 0.315 39.000 39.000 -0.525 0.000 1.001 57 F HN 0.078 nan 8.300 nan 0.000 0.479 58 E N 0.522 120.567 120.200 -0.260 0.000 2.085 58 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 58 E C 2.173 178.628 176.600 -0.242 0.000 0.994 58 E CA 1.440 57.659 56.400 -0.302 0.000 0.801 58 E CB -0.650 28.996 29.700 -0.089 0.000 0.743 58 E HN 0.636 nan 8.360 nan 0.000 0.453 59 Q N 0.280 120.009 119.800 -0.118 0.000 2.224 59 Q HA -0.067 4.272 4.340 -0.000 0.000 0.203 59 Q C 2.137 178.098 176.000 -0.065 0.000 0.970 59 Q CA 1.384 57.148 55.803 -0.065 0.000 0.865 59 Q CB -0.086 28.648 28.738 -0.007 0.000 0.922 59 Q HN 0.250 nan 8.270 nan 0.000 0.445 60 S N 0.174 115.827 115.700 -0.079 0.000 2.489 60 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 60 S C 1.637 176.192 174.600 -0.075 0.000 0.995 60 S CA 0.319 58.530 58.200 0.019 0.000 0.934 60 S CB 0.079 63.470 63.200 0.319 0.000 0.771 60 S HN 0.210 nan 8.310 nan 0.000 0.522 61 K N 1.226 121.476 120.400 -0.251 0.000 2.062 61 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 61 K C 2.487 179.026 176.600 -0.101 0.000 1.051 61 K CA 1.466 57.618 56.287 -0.224 0.000 0.941 61 K CB -0.200 32.093 32.500 -0.345 0.000 0.719 61 K HN 0.597 nan 8.250 nan 0.000 0.440 62 Q N 0.687 120.435 119.800 -0.087 0.000 2.137 62 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 62 Q C 1.974 177.962 176.000 -0.020 0.000 0.960 62 Q CA 0.805 56.581 55.803 -0.045 0.000 0.847 62 Q CB -0.122 28.591 28.738 -0.042 0.000 0.915 62 Q HN 0.239 nan 8.270 nan 0.000 0.448 63 L N 1.103 122.318 121.223 -0.014 0.000 2.633 63 L HA -0.050 4.290 4.340 -0.000 0.000 0.235 63 L C 1.474 178.357 176.870 0.021 0.000 1.163 63 L CA 1.043 55.887 54.840 0.007 0.000 0.859 63 L CB -0.275 41.794 42.059 0.016 0.000 0.973 63 L HN 0.340 nan 8.230 nan 0.000 0.451 64 T N -5.636 108.931 114.554 0.021 0.000 3.170 64 T HA 0.318 4.668 4.350 -0.000 0.000 0.288 64 T C 0.714 175.435 174.700 0.035 0.000 0.992 64 T CA 0.429 62.553 62.100 0.040 0.000 0.909 64 T CB 0.402 69.312 68.868 0.069 0.000 1.133 64 T HN 0.225 nan 8.240 nan 0.000 0.530 65 E N -0.322 119.889 120.200 0.018 0.000 2.320 65 E HA -0.198 4.152 4.350 -0.000 0.000 0.234 65 E C 0.836 177.447 176.600 0.018 0.000 1.183 65 E CA 1.626 58.035 56.400 0.016 0.000 0.713 65 E CB -3.070 26.644 29.700 0.023 0.000 1.226 65 E HN 2.333 nan 8.360 nan 0.000 0.382 66 N N -3.694 115.010 118.700 0.006 0.000 2.909 66 N HA -0.052 4.688 4.740 -0.000 0.000 0.242 66 N C 2.355 177.887 175.510 0.036 0.000 0.975 66 N CA 2.256 55.311 53.050 0.007 0.000 0.921 66 N CB -2.166 36.327 38.487 0.010 0.000 1.112 66 N HN 2.154 nan 8.380 nan 0.000 0.581 67 G N -1.666 107.168 108.800 0.057 0.000 2.683 67 G HA2 0.475 4.435 3.960 -0.000 0.000 0.213 67 G HA3 0.475 4.435 3.960 -0.000 0.000 0.213 67 G C 1.864 176.852 174.900 0.146 0.000 1.142 67 G CA 1.962 47.120 45.100 0.097 0.000 0.793 67 G HN 1.709 nan 8.290 nan 0.000 0.534 68 A N 1.046 123.953 122.820 0.144 0.000 1.933 68 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 68 A C 2.124 179.854 177.584 0.243 0.000 1.175 68 A CA 2.154 54.352 52.037 0.268 0.000 0.628 68 A CB -0.290 18.784 19.000 0.122 0.000 0.814 68 A HN 0.342 nan 8.150 nan 0.000 0.444 69 E N 0.464 120.739 120.200 0.125 0.000 2.110 69 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 69 E C 2.208 178.911 176.600 0.173 0.000 0.988 69 E CA 1.582 58.068 56.400 0.142 0.000 0.804 69 E CB -0.327 29.423 29.700 0.083 0.000 0.745 69 E HN 0.528 nan 8.360 nan 0.000 0.458 70 S N -0.641 115.159 115.700 0.168 0.000 2.368 70 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 70 S C 2.074 176.822 174.600 0.247 0.000 1.030 70 S CA 1.184 59.487 58.200 0.172 0.000 0.999 70 S CB -0.368 62.922 63.200 0.149 0.000 0.844 70 S HN 0.148 nan 8.310 nan 0.000 0.459 71 V N 2.020 122.128 119.914 0.323 0.000 2.343 71 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 71 V C 2.272 178.744 176.094 0.629 0.000 1.051 71 V CA 1.584 64.151 62.300 0.445 0.000 1.036 71 V CB -0.686 31.416 31.823 0.464 0.000 0.654 71 V HN 0.382 nan 8.190 nan 0.000 0.451 72 L N -0.088 121.479 121.223 0.573 0.000 2.083 72 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 72 L C 2.396 179.482 176.870 0.360 0.000 1.083 72 L CA 2.031 57.149 54.840 0.462 0.000 0.752 72 L CB -0.790 41.340 42.059 0.118 0.000 0.899 72 L HN 0.338 nan 8.230 nan 0.000 0.433 73 Q N -1.125 118.833 119.800 0.263 0.000 2.096 73 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 73 Q C 2.125 178.255 176.000 0.218 0.000 0.982 73 Q CA 2.373 58.288 55.803 0.186 0.000 0.850 73 Q CB -0.101 28.717 28.738 0.132 0.000 0.901 73 Q HN 0.514 nan 8.270 nan 0.000 0.422 74 V N 0.089 120.158 119.914 0.258 0.000 2.343 74 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 74 V C 1.828 178.077 176.094 0.258 0.000 1.051 74 V CA 1.769 64.221 62.300 0.253 0.000 1.036 74 V CB -0.644 31.307 31.823 0.212 0.000 0.654 74 V HN 0.332 nan 8.190 nan 0.000 0.451 75 F N 0.112 120.218 119.950 0.260 0.000 2.102 75 F HA -0.116 4.411 4.527 0.000 0.000 0.298 75 F C 2.678 178.583 175.800 0.175 0.000 1.105 75 F CA 1.467 59.598 58.000 0.219 0.000 1.239 75 F CB -0.460 38.665 39.000 0.207 0.000 0.991 75 F HN -0.036 nan 8.300 nan 0.000 0.474 76 R N 0.337 121.038 120.500 0.335 0.000 2.083 76 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 76 R C 2.132 178.544 176.300 0.187 0.000 1.137 76 R CA 1.770 57.990 56.100 0.200 0.000 0.951 76 R CB -0.970 29.413 30.300 0.137 0.000 0.851 76 R HN 0.411 nan 8.270 nan 0.000 0.434 77 E N 0.257 120.591 120.200 0.223 0.000 2.106 77 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 77 E C 1.911 178.757 176.600 0.409 0.000 0.984 77 E CA 0.983 57.530 56.400 0.244 0.000 0.806 77 E CB 0.022 29.816 29.700 0.156 0.000 0.750 77 E HN 0.322 nan 8.360 nan 0.000 0.458 78 A N 1.628 124.722 122.820 0.456 0.000 1.902 78 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 78 A C 2.108 179.734 177.584 0.070 0.000 1.181 78 A CA 1.781 53.937 52.037 0.199 0.000 0.623 78 A CB -0.512 18.489 19.000 0.003 0.000 0.818 78 A HN 0.203 nan 8.150 nan 0.000 0.443 79 K N -0.230 120.225 120.400 0.092 0.000 2.103 79 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 79 K C 2.008 178.627 176.600 0.032 0.000 1.048 79 K CA 1.257 57.562 56.287 0.030 0.000 0.930 79 K CB -0.318 32.226 32.500 0.073 0.000 0.716 79 K HN 0.366 nan 8.250 nan 0.000 0.444 80 A N 1.159 124.028 122.820 0.081 0.000 2.015 80 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 80 A C 1.462 179.088 177.584 0.070 0.000 1.163 80 A CA 1.225 53.304 52.037 0.070 0.000 0.646 80 A CB -0.201 18.849 19.000 0.083 0.000 0.806 80 A HN 0.406 nan 8.150 nan 0.000 0.448 81 E N -1.368 118.891 120.200 0.098 0.000 2.489 81 E HA 0.209 4.559 4.350 -0.000 0.000 0.193 81 E C 0.991 177.597 176.600 0.009 0.000 1.057 81 E CA 0.443 56.897 56.400 0.090 0.000 0.866 81 E CB 0.009 29.820 29.700 0.184 0.000 0.916 81 E HN 0.746 nan 8.360 nan 0.000 0.500 82 G N 1.125 109.906 108.800 -0.033 0.000 2.163 82 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.213 82 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.213 82 G C 0.309 175.102 174.900 -0.179 0.000 0.991 82 G CA -0.226 44.828 45.100 -0.076 0.000 0.653 82 G HN 0.276 nan 8.290 nan 0.000 0.518 83 C N 1.490 120.624 119.300 -0.276 0.000 2.576 83 C HA 0.439 4.899 4.460 -0.000 0.000 0.401 83 C C 0.865 175.520 174.990 -0.559 0.000 1.314 83 C CA -0.410 58.214 59.018 -0.656 0.000 1.855 83 C CB 0.748 27.987 27.740 -0.834 0.000 2.537 83 C HN 0.474 nan 8.230 nan 0.000 0.578 84 D N 3.562 123.614 120.400 -0.580 0.000 2.541 84 D HA 0.232 4.872 4.640 -0.000 0.000 0.231 84 D C -0.128 176.122 176.300 -0.083 0.000 1.163 84 D CA 0.221 54.092 54.000 -0.216 0.000 1.077 84 D CB -0.242 40.513 40.800 -0.075 0.000 1.110 84 D HN 0.466 nan 8.370 nan 0.000 0.499 85 I N 1.596 122.138 120.570 -0.047 0.000 2.404 85 I HA 0.196 4.366 4.170 -0.000 0.000 0.293 85 I C 0.436 176.599 176.117 0.076 0.000 0.992 85 I CA -0.718 60.645 61.300 0.106 0.000 1.149 85 I CB 2.109 40.222 38.000 0.189 0.000 1.315 85 I HN -0.090 nan 8.210 nan 0.000 0.446 86 T N 7.000 121.602 114.554 0.079 0.000 2.749 86 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 86 T C -0.054 174.669 174.700 0.039 0.000 0.970 86 T CA -0.240 61.887 62.100 0.045 0.000 0.980 86 T CB 0.612 69.500 68.868 0.034 0.000 0.924 86 T HN 0.276 nan 8.240 nan 0.000 0.456 87 I N 4.507 125.088 120.570 0.017 0.000 2.354 87 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 87 I C -0.306 175.790 176.117 -0.035 0.000 0.989 87 I CA -0.749 60.543 61.300 -0.013 0.000 1.188 87 I CB 1.348 39.337 38.000 -0.018 0.000 1.342 87 I HN 0.440 nan 8.210 nan 0.000 0.457 88 I N 7.248 127.800 120.570 -0.031 0.000 2.382 88 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 88 I C -0.571 175.521 176.117 -0.041 0.000 1.002 88 I CA -0.520 60.761 61.300 -0.030 0.000 1.135 88 I CB 1.591 39.590 38.000 -0.001 0.000 1.288 88 I HN 0.344 nan 8.210 nan 0.000 0.448 89 L N 6.713 127.868 121.223 -0.115 0.000 2.297 89 L HA 0.404 4.744 4.340 -0.000 0.000 0.277 89 L C 0.248 177.086 176.870 -0.054 0.000 1.040 89 L CA -0.181 54.550 54.840 -0.182 0.000 0.867 89 L CB 0.594 42.377 42.059 -0.461 0.000 1.244 89 L HN 0.653 nan 8.230 nan 0.000 0.433 90 S N 0.000 115.722 115.700 0.037 0.000 2.498 90 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 90 S CA 0.000 58.234 58.200 0.057 0.000 1.107 90 S CB 0.000 63.234 63.200 0.057 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517