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 1mjq_1_I DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 E N -0.369 119.852 120.200 0.034 0.000 4.230 2 E HA 0.144 4.494 4.350 0.000 0.000 0.218 2 E C -0.884 175.762 176.600 0.077 0.000 1.140 2 E CA -0.580 55.837 56.400 0.029 0.000 1.405 2 E CB -0.343 29.350 29.700 -0.012 0.000 1.193 2 E HN 0.427 nan 8.360 nan 0.000 0.423 3 W N 2.912 124.171 121.300 -0.068 0.000 2.251 3 W HA 0.174 4.834 4.660 0.000 0.000 0.327 3 W C 1.585 178.062 176.519 -0.070 0.000 1.361 3 W CA 0.504 57.806 57.345 -0.071 0.000 1.234 3 W CB 1.604 31.033 29.460 -0.051 0.000 1.212 3 W HN 0.216 nan 8.180 nan 0.000 0.557 4 S N 3.793 119.174 115.700 -0.531 0.000 2.359 4 S HA -0.006 4.464 4.470 0.000 0.000 0.224 4 S C 1.645 175.654 174.600 -0.985 0.000 1.035 4 S CA 2.105 59.947 58.200 -0.596 0.000 1.018 4 S CB -0.620 62.378 63.200 -0.336 0.000 0.876 4 S HN 1.635 nan 8.310 nan 0.000 0.448 5 G N 0.547 108.213 108.800 -1.890 0.000 2.428 5 G HA2 -0.162 3.798 3.960 0.000 0.000 0.199 5 G HA3 -0.162 3.798 3.960 0.000 0.000 0.199 5 G C -0.256 173.925 174.900 -1.199 0.000 1.005 5 G CA -0.057 43.980 45.100 -1.772 0.000 0.671 5 G HN 0.598 nan 8.290 nan 0.000 0.485 6 E N 1.284 121.020 120.200 -0.773 0.000 1.795 6 E HA 0.318 4.668 4.350 0.000 0.000 0.261 6 E C -0.171 176.532 176.600 0.172 0.000 1.238 6 E CA -0.622 55.471 56.400 -0.512 0.000 1.001 6 E CB 0.054 29.748 29.700 -0.010 0.000 1.065 6 E HN 0.481 nan 8.360 nan 0.000 0.418 7 Y N 3.366 123.705 120.300 0.064 0.000 2.632 7 Y HA 0.052 4.602 4.550 0.000 0.000 0.329 7 Y C -0.323 175.939 175.900 0.603 0.000 1.174 7 Y CA 0.204 58.601 58.100 0.496 0.000 1.469 7 Y CB 0.292 38.965 38.460 0.355 0.000 1.242 7 Y HN 0.343 nan 8.280 nan 0.000 0.540 8 I N 5.711 126.147 120.570 -0.222 0.000 2.404 8 I HA 0.161 4.331 4.170 0.000 0.000 0.293 8 I C -0.116 175.607 176.117 -0.657 0.000 0.992 8 I CA -0.715 60.476 61.300 -0.180 0.000 1.149 8 I CB 1.715 39.683 38.000 -0.053 0.000 1.315 8 I HN 0.554 nan 8.210 nan 0.000 0.446 9 S N 6.836 122.372 115.700 -0.273 0.000 2.505 9 S HA 0.279 4.749 4.470 0.000 0.000 0.276 9 S C -1.620 172.795 174.600 -0.308 0.000 1.274 9 S CA -1.109 56.959 58.200 -0.220 0.000 1.053 9 S CB 0.760 64.102 63.200 0.236 0.000 0.919 9 S HN 0.382 nan 8.310 nan 0.000 0.490 10 P HA 0.140 nan 4.420 nan 0.000 0.241 10 P C -1.038 175.840 177.300 -0.703 0.000 1.191 10 P CA 0.648 63.301 63.100 -0.745 0.000 0.771 10 P CB -0.051 31.010 31.700 -1.065 0.000 0.929 11 Y N -0.879 119.394 120.300 -0.045 0.000 2.536 11 Y HA 0.705 5.255 4.550 0.000 0.000 0.347 11 Y C 0.376 176.309 175.900 0.055 0.000 1.000 11 Y CA -2.085 56.005 58.100 -0.016 0.000 1.051 11 Y CB 0.849 39.279 38.460 -0.049 0.000 1.259 11 Y HN -0.256 nan 8.280 nan 0.000 0.468 12 A N 1.015 123.968 122.820 0.222 0.000 2.293 12 A HA 0.410 4.730 4.320 0.000 0.000 0.302 12 A C -0.217 177.482 177.584 0.191 0.000 1.119 12 A CA -0.908 51.231 52.037 0.169 0.000 0.823 12 A CB 0.286 19.359 19.000 0.122 0.000 1.097 12 A HN 0.743 nan 8.150 nan 0.000 0.491 13 E N 1.611 121.912 120.200 0.168 0.000 2.529 13 E HA -0.053 4.297 4.350 0.000 0.000 0.259 13 E C -0.474 176.246 176.600 0.199 0.000 0.966 13 E CA 0.279 56.779 56.400 0.166 0.000 0.937 13 E CB 0.274 30.042 29.700 0.114 0.000 0.923 13 E HN 0.627 nan 8.360 nan 0.000 0.468 14 H N 0.838 119.953 119.070 0.075 0.000 2.815 14 H HA 0.144 4.700 4.556 0.000 0.000 0.350 14 H C 1.338 176.690 175.328 0.040 0.000 1.080 14 H CA 1.185 57.266 56.048 0.055 0.000 1.433 14 H CB 0.787 30.576 29.762 0.045 0.000 1.432 14 H HN 0.714 nan 8.280 nan 0.000 0.592 15 G N 3.975 112.714 108.800 -0.100 0.000 2.358 15 G HA2 -0.303 3.657 3.960 0.000 0.000 0.224 15 G HA3 -0.303 3.657 3.960 0.000 0.000 0.224 15 G C 1.029 175.916 174.900 -0.021 0.000 1.073 15 G CA 0.486 45.503 45.100 -0.139 0.000 0.635 15 G HN 0.551 nan 8.290 nan 0.000 0.509 16 K N 0.932 121.353 120.400 0.035 0.000 2.437 16 K HA 0.411 4.731 4.320 0.000 0.000 0.205 16 K C 1.784 178.422 176.600 0.062 0.000 1.026 16 K CA 0.084 56.395 56.287 0.041 0.000 1.153 16 K CB 0.414 32.938 32.500 0.041 0.000 0.863 16 K HN 0.368 nan 8.250 nan 0.000 0.502 17 K N -0.056 120.397 120.400 0.089 0.000 2.288 17 K HA -0.030 4.290 4.320 0.000 0.000 0.201 17 K C 1.101 177.738 176.600 0.063 0.000 1.048 17 K CA 1.198 57.543 56.287 0.097 0.000 0.956 17 K CB 0.201 32.788 32.500 0.146 0.000 0.746 17 K HN 0.150 nan 8.250 nan 0.000 0.461 18 S N 1.079 116.807 115.700 0.047 0.000 2.603 18 S HA -0.060 4.410 4.470 0.000 0.000 0.229 18 S C 0.819 175.434 174.600 0.024 0.000 0.972 18 S CA 0.660 58.879 58.200 0.031 0.000 0.935 18 S CB -0.241 62.971 63.200 0.021 0.000 0.769 18 S HN 0.425 nan 8.310 nan 0.000 0.536 19 E N 0.006 120.223 120.200 0.028 0.000 2.665 19 E HA 0.143 4.493 4.350 0.000 0.000 0.225 19 E C 1.173 177.787 176.600 0.023 0.000 0.922 19 E CA -0.142 56.270 56.400 0.021 0.000 1.242 19 E CB -0.021 29.689 29.700 0.017 0.000 1.197 19 E HN 0.391 nan 8.360 nan 0.000 0.581 20 Q N 0.369 120.189 119.800 0.034 0.000 2.316 20 Q HA 0.240 4.580 4.340 0.000 0.000 0.235 20 Q C -0.082 175.938 176.000 0.033 0.000 0.863 20 Q CA 0.143 55.967 55.803 0.035 0.000 0.939 20 Q CB 1.952 30.721 28.738 0.051 0.000 1.108 20 Q HN -0.027 nan 8.270 nan 0.000 0.522 21 V N 1.570 121.505 119.914 0.035 0.000 2.417 21 V HA 0.310 4.430 4.120 0.000 0.000 0.291 21 V C -0.551 175.553 176.094 0.017 0.000 1.024 21 V CA -0.568 61.750 62.300 0.030 0.000 0.861 21 V CB 1.696 33.546 31.823 0.046 0.000 0.985 21 V HN -0.021 nan 8.190 nan 0.000 0.436 22 K N 3.859 124.261 120.400 0.004 0.000 2.156 22 K HA 0.571 4.891 4.320 0.000 0.000 0.254 22 K C -0.586 176.009 176.600 -0.009 0.000 0.950 22 K CA -0.602 55.683 56.287 -0.004 0.000 0.849 22 K CB 1.334 33.825 32.500 -0.015 0.000 1.100 22 K HN 0.488 nan 8.250 nan 0.000 0.434 23 K N 4.189 124.585 120.400 -0.008 0.000 2.235 23 K HA 0.397 4.717 4.320 0.000 0.000 0.266 23 K C -0.214 176.374 176.600 -0.019 0.000 0.980 23 K CA -0.606 55.675 56.287 -0.010 0.000 0.849 23 K CB 0.955 33.453 32.500 -0.002 0.000 1.098 23 K HN 0.615 nan 8.250 nan 0.000 0.445 24 I N -1.247 119.306 120.570 -0.028 0.000 2.648 24 I HA 0.409 4.579 4.170 0.000 0.000 0.304 24 I C -0.345 175.754 176.117 -0.029 0.000 1.009 24 I CA -0.730 60.549 61.300 -0.034 0.000 1.114 24 I CB 2.055 40.024 38.000 -0.053 0.000 1.293 24 I HN 0.214 nan 8.210 nan 0.000 0.449 25 T N 4.467 119.005 114.554 -0.027 0.000 2.749 25 T HA 0.454 4.804 4.350 0.000 0.000 0.295 25 T C -0.118 174.565 174.700 -0.028 0.000 0.936 25 T CA -0.281 61.805 62.100 -0.022 0.000 1.060 25 T CB 1.054 69.912 68.868 -0.018 0.000 0.904 25 T HN 0.396 nan 8.240 nan 0.000 0.500 26 V N 3.413 123.311 119.914 -0.025 0.000 2.495 26 V HA 0.393 4.513 4.120 0.000 0.000 0.298 26 V C 0.230 176.313 176.094 -0.019 0.000 1.031 26 V CA -0.822 61.462 62.300 -0.028 0.000 0.871 26 V CB 2.104 33.908 31.823 -0.032 0.000 0.988 26 V HN 0.878 nan 8.190 nan 0.000 0.432 27 S N 5.016 120.705 115.700 -0.018 0.000 2.513 27 S HA 0.681 5.151 4.470 0.000 0.000 0.276 27 S C -0.417 174.178 174.600 -0.009 0.000 1.254 27 S CA -0.206 57.987 58.200 -0.012 0.000 1.053 27 S CB 0.625 63.819 63.200 -0.011 0.000 0.958 27 S HN 0.639 nan 8.310 nan 0.000 0.491 28 I N 4.641 125.208 120.570 -0.005 0.000 2.607 28 I HA 0.439 4.609 4.170 0.000 0.000 0.290 28 I C -2.584 173.533 176.117 0.000 0.000 1.129 28 I CA -2.556 58.743 61.300 -0.002 0.000 1.042 28 I CB 2.150 40.149 38.000 -0.001 0.000 1.242 28 I HN 0.393 nan 8.210 nan 0.000 0.421 29 P HA 0.243 nan 4.420 nan 0.000 0.271 29 P C 0.835 178.137 177.300 0.004 0.000 1.220 29 P CA -0.334 62.767 63.100 0.003 0.000 0.768 29 P CB 0.798 32.500 31.700 0.004 0.000 0.848 30 L N 1.797 123.022 121.223 0.003 0.000 2.051 30 L HA -0.277 4.063 4.340 0.000 0.000 0.214 30 L C 2.294 179.167 176.870 0.004 0.000 1.076 30 L CA 1.783 56.625 54.840 0.003 0.000 0.758 30 L CB -0.717 41.344 42.059 0.003 0.000 0.890 30 L HN 0.452 nan 8.230 nan 0.000 0.433 31 K N -0.121 120.282 120.400 0.005 0.000 2.103 31 K HA -0.160 4.160 4.320 0.000 0.000 0.207 31 K C 1.871 178.475 176.600 0.007 0.000 1.048 31 K CA 1.321 57.611 56.287 0.005 0.000 0.930 31 K CB 0.011 32.514 32.500 0.005 0.000 0.716 31 K HN 0.105 nan 8.250 nan 0.000 0.444 32 V N 0.498 120.417 119.914 0.007 0.000 2.535 32 V HA -0.145 3.975 4.120 0.000 0.000 0.246 32 V C 2.002 178.101 176.094 0.009 0.000 1.045 32 V CA 1.026 63.331 62.300 0.009 0.000 1.058 32 V CB -0.316 31.513 31.823 0.010 0.000 0.689 32 V HN 0.292 nan 8.190 nan 0.000 0.461 33 L N 1.165 122.392 121.223 0.007 0.000 2.012 33 L HA -0.218 4.122 4.340 0.000 0.000 0.210 33 L C 2.484 179.359 176.870 0.007 0.000 1.073 33 L CA 2.594 57.439 54.840 0.007 0.000 0.748 33 L CB -0.797 41.265 42.059 0.005 0.000 0.891 33 L HN 0.399 nan 8.230 nan 0.000 0.431 34 K N -0.215 120.189 120.400 0.007 0.000 2.009 34 K HA -0.209 4.112 4.320 0.000 0.000 0.210 34 K C 2.080 178.684 176.600 0.007 0.000 1.049 34 K CA 2.420 58.711 56.287 0.006 0.000 0.929 34 K CB -0.473 32.030 32.500 0.005 0.000 0.714 34 K HN 0.444 nan 8.250 nan 0.000 0.440 35 I N 0.949 121.524 120.570 0.008 0.000 2.264 35 I HA -0.256 3.914 4.170 0.000 0.000 0.248 35 I C 2.381 178.504 176.117 0.010 0.000 1.111 35 I CA 0.766 62.071 61.300 0.008 0.000 1.382 35 I CB -0.260 37.746 38.000 0.009 0.000 1.060 35 I HN 0.295 nan 8.210 nan 0.000 0.418 36 L N 0.228 121.458 121.223 0.011 0.000 2.056 36 L HA -0.176 4.164 4.340 0.000 0.000 0.207 36 L C 2.410 179.289 176.870 0.014 0.000 1.078 36 L CA 2.092 56.940 54.840 0.013 0.000 0.749 36 L CB -0.780 41.287 42.059 0.014 0.000 0.901 36 L HN 0.103 nan 8.230 nan 0.000 0.433 37 T N -0.669 113.892 114.554 0.011 0.000 2.867 37 T HA -0.116 4.234 4.350 0.000 0.000 0.268 37 T C 1.388 176.094 174.700 0.010 0.000 1.057 37 T CA 1.318 63.424 62.100 0.011 0.000 1.136 37 T CB -0.327 68.547 68.868 0.009 0.000 0.874 37 T HN 0.375 nan 8.240 nan 0.000 0.466 38 D N 0.836 121.241 120.400 0.009 0.000 2.264 38 D HA -0.049 4.591 4.640 0.000 0.000 0.208 38 D C 2.108 178.413 176.300 0.008 0.000 0.966 38 D CA 0.765 54.769 54.000 0.007 0.000 0.864 38 D CB -0.110 40.693 40.800 0.006 0.000 0.933 38 D HN 0.396 nan 8.370 nan 0.000 0.499 39 E N 0.599 120.805 120.200 0.010 0.000 2.371 39 E HA -0.035 4.315 4.350 0.000 0.000 0.194 39 E C 1.906 178.515 176.600 0.015 0.000 1.012 39 E CA 0.352 56.758 56.400 0.011 0.000 0.860 39 E CB 0.153 29.860 29.700 0.012 0.000 0.811 39 E HN 0.099 nan 8.360 nan 0.000 0.502 40 R N -0.676 119.834 120.500 0.017 0.000 2.062 40 R HA -0.040 4.300 4.340 0.000 0.000 0.226 40 R C 1.835 178.143 176.300 0.013 0.000 1.125 40 R CA 1.761 57.873 56.100 0.020 0.000 0.966 40 R CB -0.433 29.880 30.300 0.021 0.000 0.861 40 R HN 0.140 nan 8.270 nan 0.000 0.433 41 T N 0.917 115.476 114.554 0.010 0.000 2.684 41 T HA -0.183 4.167 4.350 0.000 0.000 0.267 41 T C 1.752 176.455 174.700 0.004 0.000 1.036 41 T CA 1.544 63.647 62.100 0.006 0.000 1.148 41 T CB -0.250 68.621 68.868 0.005 0.000 0.863 41 T HN 0.298 nan 8.240 nan 0.000 0.436 42 R N 0.705 121.208 120.500 0.005 0.000 2.094 42 R HA -0.100 4.240 4.340 0.000 0.000 0.239 42 R C 2.661 178.962 176.300 0.002 0.000 1.137 42 R CA 1.591 57.692 56.100 0.003 0.000 0.943 42 R CB -0.147 30.155 30.300 0.003 0.000 0.850 42 R HN 0.322 nan 8.270 nan 0.000 0.433 43 R N 0.218 120.721 120.500 0.005 0.000 2.105 43 R HA -0.160 4.180 4.340 0.000 0.000 0.239 43 R C 2.384 178.681 176.300 -0.006 0.000 1.135 43 R CA 1.661 57.763 56.100 0.003 0.000 0.967 43 R CB -0.149 30.160 30.300 0.016 0.000 0.861 43 R HN 0.230 nan 8.270 nan 0.000 0.442 44 K N 0.337 120.735 120.400 -0.003 0.000 1.967 44 K HA -0.093 4.227 4.320 0.000 0.000 0.212 44 K C 1.682 178.276 176.600 -0.009 0.000 1.044 44 K CA 1.537 57.819 56.287 -0.008 0.000 0.942 44 K CB -0.128 32.370 32.500 -0.003 0.000 0.726 44 K HN 0.118 nan 8.250 nan 0.000 0.440 45 V N -0.308 119.602 119.914 -0.006 0.000 3.494 45 V HA -0.039 4.081 4.120 0.000 0.000 0.272 45 V C -0.454 175.636 176.094 -0.008 0.000 1.233 45 V CA 1.118 63.415 62.300 -0.006 0.000 1.205 45 V CB -0.985 30.836 31.823 -0.004 0.000 0.958 45 V HN 0.294 nan 8.190 nan 0.000 0.495 46 N N 0.561 119.254 118.700 -0.010 0.000 2.381 46 N HA 0.239 4.979 4.740 0.000 0.000 0.257 46 N C -0.051 175.449 175.510 -0.018 0.000 1.409 46 N CA -0.219 52.824 53.050 -0.012 0.000 0.836 46 N CB -0.009 38.472 38.487 -0.009 0.000 1.384 46 N HN 0.316 nan 8.380 nan 0.000 0.490 47 N N 0.934 119.622 118.700 -0.021 0.000 2.702 47 N HA -0.201 4.539 4.740 0.000 0.000 0.255 47 N C -0.844 174.641 175.510 -0.041 0.000 0.983 47 N CA 0.876 53.908 53.050 -0.030 0.000 0.768 47 N CB -0.733 37.738 38.487 -0.027 0.000 0.918 47 N HN 0.464 nan 8.380 nan 0.000 0.540 48 L N -0.082 121.117 121.223 -0.041 0.000 2.387 48 L HA 0.397 4.737 4.340 0.000 0.000 0.266 48 L C 1.379 178.192 176.870 -0.094 0.000 1.059 48 L CA -0.709 54.099 54.840 -0.053 0.000 0.801 48 L CB 1.054 43.096 42.059 -0.027 0.000 1.223 48 L HN 0.008 nan 8.230 nan 0.000 0.456 49 R N -0.117 120.290 120.500 -0.155 0.000 2.577 49 R HA 0.215 4.555 4.340 0.000 0.000 0.269 49 R C -0.443 175.689 176.300 -0.280 0.000 1.084 49 R CA -0.539 55.356 56.100 -0.342 0.000 1.163 49 R CB 0.362 30.313 30.300 -0.581 0.000 1.100 49 R HN 0.610 nan 8.270 nan 0.000 0.547 50 H N -0.995 118.006 119.070 -0.114 0.000 2.692 50 H HA -0.165 4.391 4.556 0.000 0.000 0.316 50 H C -0.586 174.734 175.328 -0.014 0.000 1.176 50 H CA 0.633 56.634 56.048 -0.077 0.000 1.142 50 H CB -1.629 28.100 29.762 -0.055 0.000 1.475 50 H HN 0.662 nan 8.280 nan 0.000 0.423 51 A N 1.272 124.118 122.820 0.043 0.000 3.135 51 A HA 0.403 4.723 4.320 0.000 0.000 0.253 51 A C 1.089 178.698 177.584 0.042 0.000 1.638 51 A CA 0.510 52.569 52.037 0.037 0.000 1.295 51 A CB -0.165 18.837 19.000 0.003 0.000 1.106 51 A HN 0.512 nan 8.150 nan 0.000 0.648 52 T N -3.704 110.890 114.554 0.067 0.000 2.906 52 T HA 0.373 4.723 4.350 0.000 0.000 0.295 52 T C 0.600 175.333 174.700 0.055 0.000 1.061 52 T CA -0.783 61.350 62.100 0.054 0.000 1.000 52 T CB 1.164 70.067 68.868 0.058 0.000 1.103 52 T HN 0.077 nan 8.240 nan 0.000 0.486 53 N N 1.235 119.958 118.700 0.038 0.000 2.084 53 N HA -0.078 4.662 4.740 0.000 0.000 0.190 53 N C 2.083 177.612 175.510 0.032 0.000 1.030 53 N CA 1.572 54.640 53.050 0.031 0.000 0.849 53 N CB -0.736 37.764 38.487 0.021 0.000 1.012 53 N HN 0.676 nan 8.380 nan 0.000 0.423 54 S N 0.968 116.687 115.700 0.032 0.000 2.383 54 S HA -0.123 4.347 4.470 0.000 0.000 0.229 54 S C 1.710 176.331 174.600 0.035 0.000 1.030 54 S CA 1.066 59.282 58.200 0.026 0.000 1.002 54 S CB -0.194 63.023 63.200 0.029 0.000 0.829 54 S HN 0.457 nan 8.310 nan 0.000 0.467 55 E N 0.678 120.919 120.200 0.067 0.000 2.112 55 E HA 0.035 4.385 4.350 0.000 0.000 0.190 55 E C 2.038 178.673 176.600 0.058 0.000 0.979 55 E CA 0.496 56.953 56.400 0.096 0.000 0.814 55 E CB -0.175 29.643 29.700 0.197 0.000 0.762 55 E HN 0.398 nan 8.360 nan 0.000 0.460 56 L N 0.739 121.997 121.223 0.060 0.000 2.017 56 L HA -0.198 4.142 4.340 0.000 0.000 0.208 56 L C 2.417 179.302 176.870 0.025 0.000 1.073 56 L CA 0.953 55.818 54.840 0.042 0.000 0.745 56 L CB -0.271 41.812 42.059 0.040 0.000 0.894 56 L HN 0.189 nan 8.230 nan 0.000 0.432 57 L N -1.356 119.882 121.223 0.025 0.000 2.046 57 L HA -0.259 4.081 4.340 0.000 0.000 0.208 57 L C 2.713 179.605 176.870 0.036 0.000 1.077 57 L CA 1.132 55.989 54.840 0.028 0.000 0.747 57 L CB -0.619 41.447 42.059 0.011 0.000 0.896 57 L HN 0.402 nan 8.230 nan 0.000 0.432 58 C N -0.137 119.164 119.300 0.001 0.000 2.429 58 C HA -0.138 4.322 4.460 0.000 0.000 0.277 58 C C 2.659 177.614 174.990 -0.059 0.000 1.262 58 C CA 0.616 59.621 59.018 -0.021 0.000 1.733 58 C CB -0.684 27.004 27.740 -0.086 0.000 2.010 58 C HN 0.505 nan 8.230 nan 0.000 0.483 59 E N 0.844 120.979 120.200 -0.108 0.000 2.051 59 E HA -0.169 4.181 4.350 0.000 0.000 0.192 59 E C 2.376 178.945 176.600 -0.051 0.000 0.991 59 E CA 1.418 57.731 56.400 -0.146 0.000 0.799 59 E CB -0.254 29.382 29.700 -0.106 0.000 0.748 59 E HN 0.651 nan 8.360 nan 0.000 0.449 60 A N 0.920 123.748 122.820 0.014 0.000 1.877 60 A HA -0.203 4.117 4.320 0.000 0.000 0.216 60 A C 2.009 179.665 177.584 0.120 0.000 1.186 60 A CA 1.265 53.350 52.037 0.080 0.000 0.620 60 A CB -0.789 18.259 19.000 0.080 0.000 0.822 60 A HN 0.363 nan 8.150 nan 0.000 0.443 61 F N 0.674 120.622 119.950 -0.004 0.000 2.069 61 F HA -0.163 4.364 4.527 0.000 0.000 0.298 61 F C 1.877 177.688 175.800 0.017 0.000 1.113 61 F CA 1.805 59.805 58.000 0.001 0.000 1.214 61 F CB -0.462 38.513 39.000 -0.042 0.000 0.978 61 F HN 0.133 nan 8.300 nan 0.000 0.474 62 L N -0.443 120.654 121.223 -0.210 0.000 2.265 62 L HA -0.227 4.113 4.340 0.000 0.000 0.215 62 L C 2.456 179.184 176.870 -0.238 0.000 1.117 62 L CA 1.496 56.151 54.840 -0.308 0.000 0.782 62 L CB -0.868 41.069 42.059 -0.204 0.000 0.914 62 L HN 0.340 nan 8.230 nan 0.000 0.441 63 H N -0.007 118.914 119.070 -0.249 0.000 2.317 63 H HA -0.053 4.503 4.556 0.000 0.000 0.304 63 H C 2.142 177.351 175.328 -0.199 0.000 1.067 63 H CA 1.536 57.441 56.048 -0.237 0.000 1.352 63 H CB 0.016 29.671 29.762 -0.177 0.000 1.398 63 H HN 0.181 nan 8.280 nan 0.000 0.510 64 A N -0.310 122.326 122.820 -0.306 0.000 1.972 64 A HA -0.126 4.194 4.320 0.000 0.000 0.219 64 A C 2.329 179.742 177.584 -0.285 0.000 1.169 64 A CA 1.520 53.374 52.037 -0.305 0.000 0.635 64 A CB -1.157 17.791 19.000 -0.086 0.000 0.810 64 A HN 0.559 nan 8.150 nan 0.000 0.446 65 F N 0.764 120.404 119.950 -0.517 0.000 2.270 65 F HA -0.041 4.486 4.527 0.000 0.000 0.295 65 F C 2.555 178.182 175.800 -0.288 0.000 1.087 65 F CA 2.067 59.785 58.000 -0.471 0.000 1.365 65 F CB 0.098 38.597 39.000 -0.835 0.000 1.056 65 F HN 0.300 nan 8.300 nan 0.000 0.506 66 T N -3.706 110.773 114.554 -0.125 0.000 3.001 66 T HA 0.333 4.683 4.350 0.000 0.000 0.251 66 T C 1.638 176.317 174.700 -0.035 0.000 1.040 66 T CA 0.558 62.646 62.100 -0.021 0.000 0.985 66 T CB 0.202 69.152 68.868 0.137 0.000 1.011 66 T HN 0.500 nan 8.240 nan 0.000 0.509 67 G N 2.065 110.710 108.800 -0.257 0.000 2.162 67 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 67 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 67 G C -0.017 174.641 174.900 -0.404 0.000 0.976 67 G CA 0.315 45.239 45.100 -0.292 0.000 0.655 67 G HN 1.104 nan 8.290 nan 0.000 0.533 68 Q N 1.266 120.583 119.800 -0.805 0.000 2.313 68 Q HA 0.490 4.830 4.340 0.000 0.000 0.266 68 Q C -2.111 173.523 176.000 -0.611 0.000 0.989 68 Q CA -1.462 53.368 55.803 -1.622 0.000 0.890 68 Q CB 0.856 28.631 28.738 -1.606 0.000 1.200 68 Q HN 0.271 nan 8.270 nan 0.000 0.396 69 P HA -0.109 nan 4.420 nan 0.000 0.264 69 P C -0.518 176.632 177.300 -0.250 0.000 1.179 69 P CA 0.457 63.401 63.100 -0.259 0.000 0.763 69 P CB 0.538 32.118 31.700 -0.200 0.000 0.806 70 L N 4.666 125.693 121.223 -0.327 0.000 2.456 70 L HA 0.365 4.705 4.340 0.000 0.000 0.257 70 L C -1.578 175.214 176.870 -0.130 0.000 1.162 70 L CA -1.858 52.818 54.840 -0.273 0.000 0.808 70 L CB 0.139 41.973 42.059 -0.376 0.000 1.136 70 L HN 0.309 nan 8.230 nan 0.000 0.466 71 P HA 0.206 nan 4.420 nan 0.000 0.290 71 P C -1.769 175.525 177.300 -0.010 0.000 1.276 71 P CA -0.636 62.464 63.100 -0.001 0.000 0.808 71 P CB 1.105 32.853 31.700 0.080 0.000 0.966 72 D N 0.987 121.380 120.400 -0.011 0.000 2.340 72 D HA 0.108 4.749 4.640 0.000 0.000 0.251 72 D C 0.576 176.876 176.300 0.001 0.000 1.080 72 D CA -0.472 53.521 54.000 -0.012 0.000 0.971 72 D CB 0.230 41.020 40.800 -0.016 0.000 1.137 72 D HN 0.093 nan 8.370 nan 0.000 0.475 73 D N 0.488 120.887 120.400 -0.002 0.000 2.170 73 D HA -0.256 4.385 4.640 0.000 0.000 0.193 73 D C 1.971 178.269 176.300 -0.003 0.000 1.004 73 D CA 2.429 56.428 54.000 -0.002 0.000 0.860 73 D CB -0.597 40.200 40.800 -0.005 0.000 0.931 73 D HN 0.583 nan 8.370 nan 0.000 0.448 74 A N 1.166 123.983 122.820 -0.004 0.000 1.883 74 A HA -0.220 4.100 4.320 0.000 0.000 0.217 74 A C 1.826 179.409 177.584 -0.002 0.000 1.186 74 A CA 2.004 54.038 52.037 -0.004 0.000 0.624 74 A CB -0.499 18.499 19.000 -0.004 0.000 0.822 74 A HN 0.076 nan 8.150 nan 0.000 0.444 75 D N -0.183 120.220 120.400 0.004 0.000 2.264 75 D HA -0.041 4.599 4.640 0.000 0.000 0.208 75 D C 1.264 177.576 176.300 0.019 0.000 0.966 75 D CA 0.592 54.599 54.000 0.013 0.000 0.864 75 D CB -0.244 40.568 40.800 0.019 0.000 0.933 75 D HN 0.431 nan 8.370 nan 0.000 0.499 76 L N 0.645 121.877 121.223 0.013 0.000 2.718 76 L HA 0.126 4.466 4.340 0.000 0.000 0.242 76 L C 1.604 178.441 176.870 -0.055 0.000 1.203 76 L CA 0.248 55.085 54.840 -0.005 0.000 1.011 76 L CB -0.021 42.044 42.059 0.010 0.000 1.250 76 L HN -0.070 nan 8.230 nan 0.000 0.437 77 R N -0.953 119.521 120.500 -0.044 0.000 2.470 77 R HA 0.161 4.501 4.340 0.000 0.000 0.210 77 R C 0.411 176.683 176.300 -0.047 0.000 0.873 77 R CA -0.330 55.740 56.100 -0.051 0.000 1.015 77 R CB 0.462 30.743 30.300 -0.031 0.000 1.348 77 R HN 0.222 nan 8.270 nan 0.000 0.650 78 K N 1.573 121.956 120.400 -0.027 0.000 2.234 78 K HA 0.052 4.372 4.320 0.000 0.000 0.251 78 K C 0.279 176.868 176.600 -0.019 0.000 1.011 78 K CA -0.042 56.238 56.287 -0.012 0.000 0.889 78 K CB 0.490 32.995 32.500 0.007 0.000 1.011 78 K HN -0.179 nan 8.250 nan 0.000 0.505 79 E N 0.799 121.002 120.200 0.005 0.000 2.280 79 E HA 0.098 4.448 4.350 0.000 0.000 0.261 79 E C 0.795 177.431 176.600 0.059 0.000 1.088 79 E CA -0.460 55.947 56.400 0.012 0.000 0.915 79 E CB 1.167 30.880 29.700 0.021 0.000 1.141 79 E HN 0.313 nan 8.360 nan 0.000 0.433 80 R N 0.220 120.766 120.500 0.075 0.000 2.293 80 R HA -0.061 4.279 4.340 0.000 0.000 0.219 80 R C 1.744 178.174 176.300 0.216 0.000 1.091 80 R CA 0.940 57.137 56.100 0.161 0.000 1.004 80 R CB -0.757 29.635 30.300 0.153 0.000 0.865 80 R HN 0.423 nan 8.270 nan 0.000 0.469 81 S N -1.292 114.492 115.700 0.140 0.000 2.470 81 S HA 0.007 4.477 4.470 0.000 0.000 0.225 81 S C 0.497 175.193 174.600 0.160 0.000 1.006 81 S CA 0.433 58.707 58.200 0.124 0.000 0.934 81 S CB 0.337 63.579 63.200 0.070 0.000 0.778 81 S HN 0.082 nan 8.310 nan 0.000 0.517 82 D N 0.973 121.460 120.400 0.146 0.000 2.945 82 D HA 0.162 4.803 4.640 0.000 0.000 0.340 82 D C 0.733 177.085 176.300 0.087 0.000 1.240 82 D CA -0.222 53.849 54.000 0.117 0.000 0.749 82 D CB 0.463 41.304 40.800 0.068 0.000 1.217 82 D HN 0.486 nan 8.370 nan 0.000 0.514 83 E N 0.886 121.157 120.200 0.119 0.000 2.076 83 E HA -0.020 4.330 4.350 0.000 0.000 0.190 83 E C 0.528 177.077 176.600 -0.085 0.000 0.979 83 E CA 0.199 56.637 56.400 0.063 0.000 0.807 83 E CB 0.117 29.907 29.700 0.149 0.000 0.761 83 E HN 0.324 nan 8.360 nan 0.000 0.454 84 I N 4.038 124.397 120.570 -0.352 0.000 3.045 84 I HA -0.056 4.114 4.170 0.000 0.000 0.306 84 I C -1.964 174.024 176.117 -0.216 0.000 1.232 84 I CA -1.175 59.781 61.300 -0.573 0.000 1.415 84 I CB -0.242 37.401 38.000 -0.594 0.000 1.364 84 I HN 0.094 nan 8.210 nan 0.000 0.538 85 P HA -0.040 nan 4.420 nan 0.000 0.270 85 P C 0.581 177.855 177.300 -0.043 0.000 1.221 85 P CA -0.018 63.053 63.100 -0.048 0.000 0.788 85 P CB 0.624 32.306 31.700 -0.031 0.000 0.904 86 E N 1.356 121.545 120.200 -0.017 0.000 2.007 86 E HA -0.168 4.182 4.350 0.000 0.000 0.194 86 E C 2.165 178.771 176.600 0.010 0.000 0.999 86 E CA 1.967 58.365 56.400 -0.003 0.000 0.811 86 E CB -1.445 28.256 29.700 0.001 0.000 0.762 86 E HN 0.463 nan 8.360 nan 0.000 0.450 87 A N 1.271 124.096 122.820 0.008 0.000 2.054 87 A HA -0.260 4.060 4.320 0.000 0.000 0.223 87 A C 2.309 179.931 177.584 0.063 0.000 1.169 87 A CA 2.607 54.659 52.037 0.024 0.000 0.655 87 A CB -0.646 18.357 19.000 0.005 0.000 0.812 87 A HN 0.283 nan 8.150 nan 0.000 0.462 88 A N -0.697 122.154 122.820 0.052 0.000 1.898 88 A HA -0.025 4.295 4.320 0.000 0.000 0.214 88 A C 2.074 179.785 177.584 0.212 0.000 1.183 88 A CA 1.536 53.665 52.037 0.153 0.000 0.622 88 A CB -0.314 18.699 19.000 0.021 0.000 0.824 88 A HN 0.520 nan 8.150 nan 0.000 0.444 89 K N -0.364 120.081 120.400 0.076 0.000 2.097 89 K HA -0.154 4.166 4.320 0.000 0.000 0.205 89 K C 2.054 178.682 176.600 0.046 0.000 1.050 89 K CA 1.405 57.720 56.287 0.047 0.000 0.938 89 K CB -0.046 32.465 32.500 0.019 0.000 0.718 89 K HN 0.448 nan 8.250 nan 0.000 0.442 90 E N 1.495 121.727 120.200 0.052 0.000 2.051 90 E HA -0.142 4.208 4.350 0.000 0.000 0.192 90 E C 1.625 178.249 176.600 0.041 0.000 0.991 90 E CA 1.393 57.817 56.400 0.040 0.000 0.799 90 E CB -0.162 29.561 29.700 0.038 0.000 0.748 90 E HN 0.269 nan 8.360 nan 0.000 0.449 91 I N -0.131 120.491 120.570 0.087 0.000 2.676 91 I HA -0.178 3.992 4.170 0.000 0.000 0.259 91 I C 2.351 178.448 176.117 -0.033 0.000 1.194 91 I CA 0.560 61.905 61.300 0.074 0.000 1.473 91 I CB -0.148 37.982 38.000 0.217 0.000 1.096 91 I HN 0.200 nan 8.210 nan 0.000 0.443 92 M N -0.044 119.535 119.600 -0.035 0.000 2.099 92 M HA -0.159 4.321 4.480 0.000 0.000 0.262 92 M C 2.486 178.712 176.300 -0.124 0.000 1.067 92 M CA 1.777 56.978 55.300 -0.165 0.000 1.124 92 M CB -0.286 32.241 32.600 -0.122 0.000 1.353 92 M HN 0.130 nan 8.290 nan 0.000 0.410 93 R N -0.031 120.436 120.500 -0.055 0.000 2.062 93 R HA -0.147 4.194 4.340 0.000 0.000 0.231 93 R C 1.980 178.252 176.300 -0.046 0.000 1.136 93 R CA 1.278 57.356 56.100 -0.037 0.000 0.948 93 R CB -0.970 29.324 30.300 -0.010 0.000 0.845 93 R HN 0.439 nan 8.270 nan 0.000 0.430 94 E N 0.869 121.047 120.200 -0.038 0.000 2.448 94 E HA -0.206 4.144 4.350 0.000 0.000 0.203 94 E C 1.163 177.726 176.600 -0.063 0.000 1.046 94 E CA 0.963 57.341 56.400 -0.037 0.000 0.871 94 E CB 0.124 29.812 29.700 -0.020 0.000 0.790 94 E HN 0.137 nan 8.360 nan 0.000 0.545 95 M N -1.419 118.121 119.600 -0.100 0.000 2.333 95 M HA 0.213 4.693 4.480 0.000 0.000 0.257 95 M C 0.936 177.160 176.300 -0.125 0.000 1.078 95 M CA 0.906 56.121 55.300 -0.141 0.000 1.005 95 M CB 1.156 33.609 32.600 -0.245 0.000 1.444 95 M HN 0.139 nan 8.290 nan 0.000 0.496 96 G N 0.913 109.659 108.800 -0.089 0.000 2.157 96 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 96 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 96 G C 0.005 174.870 174.900 -0.059 0.000 0.982 96 G CA 0.241 45.304 45.100 -0.062 0.000 0.650 96 G HN 0.452 nan 8.290 nan 0.000 0.527 97 I N 0.556 121.069 120.570 -0.095 0.000 2.441 97 I HA 0.392 4.562 4.170 0.000 0.000 0.295 97 I C 0.027 176.130 176.117 -0.023 0.000 0.994 97 I CA -1.241 60.012 61.300 -0.078 0.000 1.144 97 I CB 1.791 39.645 38.000 -0.243 0.000 1.314 97 I HN 0.063 nan 8.210 nan 0.000 0.445 98 N N 7.590 126.327 118.700 0.060 0.000 2.406 98 N HA 0.288 5.028 4.740 0.000 0.000 0.251 98 N C -2.051 173.544 175.510 0.143 0.000 1.069 98 N CA -2.187 50.913 53.050 0.083 0.000 0.947 98 N CB 1.262 39.804 38.487 0.092 0.000 1.111 98 N HN 0.194 nan 8.380 nan 0.000 0.497 99 P HA -0.143 nan 4.420 nan 0.000 0.215 99 P C 0.822 178.246 177.300 0.206 0.000 1.157 99 P CA 1.199 64.388 63.100 0.148 0.000 0.874 99 P CB 0.346 32.090 31.700 0.074 0.000 0.790 100 E N -0.647 119.636 120.200 0.138 0.000 2.130 100 E HA -0.172 4.178 4.350 0.000 0.000 0.196 100 E C 1.928 178.606 176.600 0.131 0.000 0.998 100 E CA 2.167 58.640 56.400 0.121 0.000 0.806 100 E CB -1.560 28.188 29.700 0.079 0.000 0.738 100 E HN 0.448 nan 8.360 nan 0.000 0.459 101 T N -2.699 111.944 114.554 0.149 0.000 2.976 101 T HA -0.088 4.262 4.350 0.000 0.000 0.257 101 T C 1.000 175.799 174.700 0.165 0.000 1.051 101 T CA -0.227 61.948 62.100 0.125 0.000 1.141 101 T CB -0.471 68.463 68.868 0.111 0.000 0.881 101 T HN 0.272 nan 8.240 nan 0.000 0.461 102 W N 3.598 124.944 121.300 0.077 0.000 2.493 102 W HA 0.068 4.728 4.660 0.000 0.000 0.337 102 W C -0.175 176.418 176.519 0.123 0.000 1.234 102 W CA 0.205 57.624 57.345 0.123 0.000 1.286 102 W CB 0.040 29.610 29.460 0.183 0.000 1.188 102 W HN 0.355 nan 8.180 nan 0.000 0.564 103 E N 5.991 125.827 120.200 -0.608 0.000 2.197 103 E HA 0.303 4.653 4.350 0.000 0.000 0.281 103 E C -1.113 175.171 176.600 -0.527 0.000 0.995 103 E CA -0.429 55.652 56.400 -0.533 0.000 0.808 103 E CB 0.777 30.231 29.700 -0.411 0.000 1.093 103 E HN 0.318 nan 8.360 nan 0.000 0.394 104 Y N 0.000 120.233 120.300 -0.111 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 104 Y CB 0.000 38.719 38.460 0.431 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758