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 1utu_1_A DATA FIRST_RESID 11 DATA SEQUENCE LSRDECKRIL RKLELEAYAG VISALRAQGD LTKEKKDLLG ELSKVLSIST DATA SEQUENCE ERHRAEVRRA VNDERLTTIA HNMSGPNSSS EWSIEGRRLV PLMPRLV 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.871 176.870 0.002 0.000 1.165 11 L CA 0.000 54.842 54.840 0.002 0.000 0.813 11 L CB 0.000 42.061 42.059 0.003 0.000 0.961 12 S N 0.850 116.551 115.700 0.002 0.000 2.624 12 S HA 0.315 4.787 4.470 0.003 0.000 0.263 12 S C 0.892 175.493 174.600 0.002 0.000 1.287 12 S CA -0.123 58.078 58.200 0.002 0.000 0.990 12 S CB 1.737 64.938 63.200 0.002 0.000 0.950 12 S HN 0.779 nan 8.310 nan 0.000 0.561 13 R N 0.840 121.341 120.500 0.002 0.000 2.083 13 R HA -0.112 4.230 4.340 0.003 0.000 0.237 13 R C 1.361 177.662 176.300 0.002 0.000 1.137 13 R CA 2.377 58.478 56.100 0.002 0.000 0.951 13 R CB -1.314 28.987 30.300 0.002 0.000 0.851 13 R HN 0.784 nan 8.270 nan 0.000 0.434 14 D N -0.099 120.302 120.400 0.002 0.000 2.178 14 D HA -0.137 4.505 4.640 0.003 0.000 0.202 14 D C 1.659 177.960 176.300 0.002 0.000 0.974 14 D CA 1.262 55.263 54.000 0.002 0.000 0.841 14 D CB -0.126 40.675 40.800 0.002 0.000 0.953 14 D HN 0.371 nan 8.370 nan 0.000 0.478 15 E N 0.372 120.573 120.200 0.003 0.000 2.072 15 E HA -0.103 4.249 4.350 0.003 0.000 0.190 15 E C 2.056 178.658 176.600 0.004 0.000 0.982 15 E CA 0.860 57.262 56.400 0.003 0.000 0.803 15 E CB -0.343 29.359 29.700 0.003 0.000 0.755 15 E HN 0.154 nan 8.360 nan 0.000 0.453 16 C N 0.721 120.023 119.300 0.004 0.000 2.413 16 C HA -0.085 4.376 4.460 0.003 0.000 0.276 16 C C 2.464 177.457 174.990 0.005 0.000 1.236 16 C CA 1.148 60.169 59.018 0.004 0.000 1.735 16 C CB -0.763 26.979 27.740 0.004 0.000 2.031 16 C HN 0.444 nan 8.230 nan 0.000 0.474 17 K N 0.325 120.727 120.400 0.004 0.000 2.057 17 K HA -0.135 4.187 4.320 0.003 0.000 0.207 17 K C 2.285 178.888 176.600 0.005 0.000 1.049 17 K CA 1.419 57.708 56.287 0.004 0.000 0.931 17 K CB -0.188 32.313 32.500 0.003 0.000 0.714 17 K HN 0.471 nan 8.250 nan 0.000 0.440 18 R N 0.562 121.065 120.500 0.004 0.000 2.073 18 R HA -0.070 4.272 4.340 0.003 0.000 0.234 18 R C 2.324 178.628 176.300 0.007 0.000 1.134 18 R CA 1.506 57.609 56.100 0.005 0.000 0.952 18 R CB -0.391 29.912 30.300 0.004 0.000 0.850 18 R HN 0.162 nan 8.270 nan 0.000 0.433 19 I N 0.575 121.149 120.570 0.007 0.000 2.226 19 I HA -0.264 3.907 4.170 0.003 0.000 0.245 19 I C 2.308 178.431 176.117 0.010 0.000 1.100 19 I CA 0.806 62.110 61.300 0.008 0.000 1.374 19 I CB -0.267 37.737 38.000 0.007 0.000 1.057 19 I HN 0.151 nan 8.210 nan 0.000 0.413 20 L N 1.017 122.246 121.223 0.010 0.000 2.046 20 L HA -0.196 4.145 4.340 0.003 0.000 0.208 20 L C 2.548 179.426 176.870 0.013 0.000 1.077 20 L CA 1.814 56.660 54.840 0.011 0.000 0.747 20 L CB -0.591 41.474 42.059 0.009 0.000 0.896 20 L HN 0.045 nan 8.230 nan 0.000 0.432 21 R N 0.252 120.758 120.500 0.011 0.000 2.092 21 R HA -0.166 4.175 4.340 0.003 0.000 0.231 21 R C 2.375 178.684 176.300 0.016 0.000 1.119 21 R CA 1.979 58.086 56.100 0.011 0.000 0.970 21 R CB -0.495 29.809 30.300 0.007 0.000 0.864 21 R HN 0.510 nan 8.270 nan 0.000 0.440 22 K N -0.111 120.299 120.400 0.015 0.000 2.057 22 K HA -0.079 4.243 4.320 0.003 0.000 0.207 22 K C 1.986 178.601 176.600 0.025 0.000 1.049 22 K CA 1.450 57.748 56.287 0.018 0.000 0.931 22 K CB -0.187 32.321 32.500 0.014 0.000 0.714 22 K HN 0.190 nan 8.250 nan 0.000 0.440 23 L N 0.989 122.226 121.223 0.023 0.000 2.042 23 L HA -0.230 4.112 4.340 0.003 0.000 0.210 23 L C 2.370 179.264 176.870 0.040 0.000 1.076 23 L CA 1.634 56.491 54.840 0.027 0.000 0.749 23 L CB -0.415 41.658 42.059 0.022 0.000 0.893 23 L HN 0.327 nan 8.230 nan 0.000 0.432 24 E N 0.071 120.294 120.200 0.039 0.000 2.031 24 E HA -0.231 4.120 4.350 0.003 0.000 0.193 24 E C 2.316 178.964 176.600 0.081 0.000 0.994 24 E CA 1.232 57.664 56.400 0.054 0.000 0.800 24 E CB -0.241 29.479 29.700 0.034 0.000 0.752 24 E HN 0.449 nan 8.360 nan 0.000 0.447 25 L N 0.953 122.214 121.223 0.063 0.000 2.042 25 L HA -0.220 4.122 4.340 0.003 0.000 0.210 25 L C 2.406 179.337 176.870 0.101 0.000 1.076 25 L CA 1.399 56.288 54.840 0.082 0.000 0.749 25 L CB -0.529 41.560 42.059 0.050 0.000 0.893 25 L HN 0.131 nan 8.230 nan 0.000 0.432 26 E N 0.205 120.445 120.200 0.067 0.000 2.110 26 E HA -0.194 4.158 4.350 0.003 0.000 0.193 26 E C 2.334 178.969 176.600 0.058 0.000 0.988 26 E CA 1.088 57.520 56.400 0.052 0.000 0.804 26 E CB -0.156 29.563 29.700 0.032 0.000 0.745 26 E HN 0.498 nan 8.360 nan 0.000 0.458 27 A N 0.616 123.480 122.820 0.073 0.000 1.877 27 A HA -0.221 4.101 4.320 0.003 0.000 0.216 27 A C 2.019 179.657 177.584 0.089 0.000 1.186 27 A CA 1.346 53.425 52.037 0.070 0.000 0.620 27 A CB -0.763 18.284 19.000 0.078 0.000 0.822 27 A HN 0.361 nan 8.150 nan 0.000 0.443 28 Y N 0.469 120.786 120.300 0.028 0.000 2.145 28 Y HA -0.078 4.478 4.550 0.009 0.000 0.286 28 Y C 2.745 178.668 175.900 0.038 0.000 1.145 28 Y CA 1.181 59.307 58.100 0.043 0.000 1.148 28 Y CB -0.550 37.942 38.460 0.053 0.000 0.981 28 Y HN 0.314 nan 8.280 nan 0.000 0.507 29 A N -0.150 122.719 122.820 0.083 0.000 1.908 29 A HA -0.147 4.174 4.320 0.003 0.000 0.218 29 A C 2.499 180.039 177.584 -0.073 0.000 1.181 29 A CA 1.815 53.850 52.037 -0.002 0.000 0.627 29 A CB -1.682 17.338 19.000 0.034 0.000 0.818 29 A HN 0.573 nan 8.150 nan 0.000 0.445 30 G N -0.687 108.085 108.800 -0.048 0.000 2.422 30 G HA2 -0.101 3.861 3.960 0.003 0.000 0.218 30 G HA3 -0.101 3.861 3.960 0.003 0.000 0.218 30 G C 1.502 176.352 174.900 -0.084 0.000 1.146 30 G CA 1.242 46.309 45.100 -0.054 0.000 0.769 30 G HN 0.327 nan 8.290 nan 0.000 0.547 31 V N 1.574 121.416 119.914 -0.120 0.000 2.307 31 V HA -0.127 3.994 4.120 0.003 0.000 0.245 31 V C 2.808 178.813 176.094 -0.149 0.000 1.045 31 V CA 1.089 63.311 62.300 -0.130 0.000 1.024 31 V CB -0.346 31.373 31.823 -0.173 0.000 0.651 31 V HN 0.262 nan 8.190 nan 0.000 0.449 32 I N 0.312 120.730 120.570 -0.253 0.000 2.151 32 I HA -0.236 3.936 4.170 0.003 0.000 0.243 32 I C 2.616 178.595 176.117 -0.230 0.000 1.080 32 I CA 1.795 62.959 61.300 -0.227 0.000 1.339 32 I CB -1.456 36.390 38.000 -0.256 0.000 1.039 32 I HN 0.302 nan 8.210 nan 0.000 0.409 33 S N 0.940 116.530 115.700 -0.183 0.000 2.353 33 S HA -0.198 4.274 4.470 0.003 0.000 0.222 33 S C 2.249 176.776 174.600 -0.123 0.000 1.035 33 S CA 1.595 59.697 58.200 -0.163 0.000 1.025 33 S CB -0.440 62.695 63.200 -0.109 0.000 0.902 33 S HN 0.577 nan 8.310 nan 0.000 0.440 34 A N 1.731 124.505 122.820 -0.076 0.000 1.851 34 A HA -0.095 4.226 4.320 0.003 0.000 0.216 34 A C 2.162 179.749 177.584 0.005 0.000 1.195 34 A CA 1.562 53.580 52.037 -0.031 0.000 0.622 34 A CB -0.996 17.994 19.000 -0.017 0.000 0.831 34 A HN 0.463 nan 8.150 nan 0.000 0.444 35 L N -1.156 120.096 121.223 0.047 0.000 2.042 35 L HA -0.199 4.143 4.340 0.003 0.000 0.210 35 L C 2.842 179.864 176.870 0.254 0.000 1.076 35 L CA 1.615 56.570 54.840 0.192 0.000 0.749 35 L CB -0.685 41.577 42.059 0.337 0.000 0.893 35 L HN 0.407 nan 8.230 nan 0.000 0.432 36 R N 0.963 121.431 120.500 -0.053 0.000 2.096 36 R HA -0.145 4.196 4.340 0.003 0.000 0.235 36 R C 2.145 178.387 176.300 -0.097 0.000 1.127 36 R CA 1.684 57.568 56.100 -0.360 0.000 0.968 36 R CB -0.313 29.493 30.300 -0.824 0.000 0.861 36 R HN 0.362 nan 8.270 nan 0.000 0.440 37 A N 0.710 123.491 122.820 -0.064 0.000 2.014 37 A HA -0.133 4.188 4.320 0.003 0.000 0.218 37 A C 2.055 179.661 177.584 0.035 0.000 1.163 37 A CA 0.970 52.995 52.037 -0.021 0.000 0.652 37 A CB -0.229 18.753 19.000 -0.029 0.000 0.808 37 A HN 0.477 nan 8.150 nan 0.000 0.449 38 Q N -1.138 118.704 119.800 0.070 0.000 2.172 38 Q HA 0.291 4.633 4.340 0.003 0.000 0.200 38 Q C 1.052 177.113 176.000 0.103 0.000 0.964 38 Q CA 0.633 56.483 55.803 0.079 0.000 0.855 38 Q CB -0.006 28.784 28.738 0.087 0.000 0.918 38 Q HN 0.712 nan 8.270 nan 0.000 0.444 39 G N -0.056 108.847 108.800 0.172 0.000 2.350 39 G HA2 -0.054 3.908 3.960 0.003 0.000 0.276 39 G HA3 -0.054 3.908 3.960 0.003 0.000 0.276 39 G C -1.847 173.261 174.900 0.347 0.000 1.313 39 G CA -0.770 44.442 45.100 0.186 0.000 0.903 39 G HN 0.002 nan 8.290 nan 0.000 0.490 40 D N -0.619 119.913 120.400 0.220 0.000 2.360 40 D HA 0.443 5.085 4.640 0.003 0.000 0.242 40 D C 0.424 176.576 176.300 -0.247 0.000 1.184 40 D CA -0.343 53.720 54.000 0.105 0.000 0.930 40 D CB 1.232 42.041 40.800 0.016 0.000 1.161 40 D HN 0.430 nan 8.370 nan 0.000 0.447 41 L N 1.835 122.492 121.223 -0.944 0.000 2.455 41 L HA 0.221 4.563 4.340 0.003 0.000 0.272 41 L C 0.395 176.999 176.870 -0.444 0.000 1.174 41 L CA 0.457 54.693 54.840 -1.008 0.000 0.869 41 L CB 0.293 41.503 42.059 -1.415 0.000 1.130 41 L HN 0.498 nan 8.230 nan 0.000 0.474 42 T N 1.009 115.386 114.554 -0.294 0.000 2.938 42 T HA 0.328 4.680 4.350 0.003 0.000 0.285 42 T C 0.841 175.455 174.700 -0.143 0.000 1.028 42 T CA -0.508 61.493 62.100 -0.166 0.000 1.005 42 T CB 1.169 69.977 68.868 -0.099 0.000 1.157 42 T HN 0.657 nan 8.240 nan 0.000 0.550 43 K N 0.034 120.377 120.400 -0.094 0.000 2.057 43 K HA -0.132 4.190 4.320 0.003 0.000 0.206 43 K C 1.791 178.356 176.600 -0.059 0.000 1.050 43 K CA 1.258 57.502 56.287 -0.072 0.000 0.935 43 K CB -0.122 32.347 32.500 -0.050 0.000 0.715 43 K HN 0.572 nan 8.250 nan 0.000 0.439 44 E N 1.356 121.527 120.200 -0.050 0.000 2.038 44 E HA -0.204 4.148 4.350 0.003 0.000 0.195 44 E C 1.939 178.520 176.600 -0.031 0.000 1.000 44 E CA 1.491 57.871 56.400 -0.032 0.000 0.803 44 E CB -0.187 29.499 29.700 -0.024 0.000 0.750 44 E HN 0.367 nan 8.360 nan 0.000 0.448 45 K N 0.733 121.104 120.400 -0.048 0.000 2.097 45 K HA -0.089 4.232 4.320 0.003 0.000 0.205 45 K C 2.235 178.812 176.600 -0.038 0.000 1.050 45 K CA 0.988 57.253 56.287 -0.037 0.000 0.938 45 K CB -0.062 32.404 32.500 -0.057 0.000 0.718 45 K HN -0.032 nan 8.250 nan 0.000 0.442 46 K N 1.071 121.423 120.400 -0.078 0.000 2.097 46 K HA -0.182 4.139 4.320 0.003 0.000 0.206 46 K C 1.213 177.798 176.600 -0.024 0.000 1.049 46 K CA 1.644 57.899 56.287 -0.053 0.000 0.933 46 K CB 0.069 32.525 32.500 -0.074 0.000 0.717 46 K HN 0.078 nan 8.250 nan 0.000 0.442 47 D N 1.033 121.418 120.400 -0.025 0.000 2.117 47 D HA -0.164 4.478 4.640 0.003 0.000 0.198 47 D C 1.887 178.188 176.300 0.002 0.000 0.982 47 D CA 0.697 54.688 54.000 -0.014 0.000 0.828 47 D CB -0.140 40.651 40.800 -0.015 0.000 0.967 47 D HN 0.164 nan 8.370 nan 0.000 0.464 48 L N 0.791 122.019 121.223 0.010 0.000 2.017 48 L HA -0.109 4.233 4.340 0.003 0.000 0.208 48 L C 2.156 179.059 176.870 0.055 0.000 1.073 48 L CA 1.420 56.276 54.840 0.027 0.000 0.745 48 L CB -0.683 41.392 42.059 0.026 0.000 0.894 48 L HN -0.009 nan 8.230 nan 0.000 0.432 49 L N -0.479 120.785 121.223 0.068 0.000 2.046 49 L HA -0.144 4.198 4.340 0.003 0.000 0.208 49 L C 2.557 179.497 176.870 0.116 0.000 1.077 49 L CA 1.309 56.234 54.840 0.142 0.000 0.747 49 L CB -1.446 40.718 42.059 0.175 0.000 0.896 49 L HN 0.499 nan 8.230 nan 0.000 0.432 50 G N -0.720 108.091 108.800 0.019 0.000 2.440 50 G HA2 -0.249 3.713 3.960 0.003 0.000 0.218 50 G HA3 -0.249 3.713 3.960 0.003 0.000 0.218 50 G C 1.512 176.414 174.900 0.002 0.000 1.154 50 G CA 0.440 45.525 45.100 -0.025 0.000 0.767 50 G HN 0.243 nan 8.290 nan 0.000 0.552 51 E N -0.114 120.100 120.200 0.023 0.000 2.072 51 E HA -0.046 4.306 4.350 0.003 0.000 0.191 51 E C 2.520 179.150 176.600 0.049 0.000 0.985 51 E CA 0.456 56.871 56.400 0.026 0.000 0.801 51 E CB -0.399 29.316 29.700 0.025 0.000 0.750 51 E HN 0.363 nan 8.360 nan 0.000 0.452 52 L N 1.349 122.631 121.223 0.099 0.000 2.046 52 L HA -0.161 4.180 4.340 0.003 0.000 0.208 52 L C 2.351 179.311 176.870 0.150 0.000 1.077 52 L CA 2.231 57.164 54.840 0.156 0.000 0.747 52 L CB -0.860 41.341 42.059 0.236 0.000 0.896 52 L HN 0.093 nan 8.230 nan 0.000 0.432 53 S N -1.274 114.491 115.700 0.108 0.000 2.419 53 S HA -0.249 4.223 4.470 0.003 0.000 0.233 53 S C 2.084 176.626 174.600 -0.097 0.000 1.016 53 S CA 1.278 59.388 58.200 -0.149 0.000 0.974 53 S CB -0.582 62.442 63.200 -0.292 0.000 0.786 53 S HN 0.562 nan 8.310 nan 0.000 0.492 54 K N 1.010 121.386 120.400 -0.039 0.000 2.001 54 K HA 0.008 4.329 4.320 0.003 0.000 0.208 54 K C 1.959 178.549 176.600 -0.017 0.000 1.048 54 K CA 1.485 57.753 56.287 -0.032 0.000 0.932 54 K CB -0.363 32.127 32.500 -0.018 0.000 0.715 54 K HN 0.287 nan 8.250 nan 0.000 0.437 55 V N 1.653 121.570 119.914 0.004 0.000 2.515 55 V HA -0.184 3.937 4.120 0.003 0.000 0.250 55 V C 1.948 178.049 176.094 0.011 0.000 1.058 55 V CA 1.386 63.694 62.300 0.012 0.000 1.064 55 V CB -0.222 31.616 31.823 0.026 0.000 0.675 55 V HN 0.338 nan 8.190 nan 0.000 0.461 56 L N -0.384 120.846 121.223 0.012 0.000 2.592 56 L HA 0.209 4.551 4.340 0.003 0.000 0.227 56 L C 0.926 177.779 176.870 -0.029 0.000 1.127 56 L CA 0.052 54.897 54.840 0.009 0.000 0.884 56 L CB -0.092 41.998 42.059 0.053 0.000 1.065 56 L HN 0.340 nan 8.230 nan 0.000 0.457 57 S N 1.260 116.932 115.700 -0.047 0.000 3.711 57 S HA -0.118 4.354 4.470 0.003 0.000 0.374 57 S C 0.106 174.652 174.600 -0.090 0.000 0.969 57 S CA 0.277 58.443 58.200 -0.057 0.000 1.198 57 S CB -1.306 61.875 63.200 -0.032 0.000 0.903 57 S HN 0.194 nan 8.310 nan 0.000 0.493 58 I N 2.457 122.931 120.570 -0.161 0.000 2.321 58 I HA 0.327 4.499 4.170 0.003 0.000 0.291 58 I C 1.163 177.170 176.117 -0.184 0.000 0.998 58 I CA -0.544 60.612 61.300 -0.240 0.000 1.227 58 I CB 1.219 38.872 38.000 -0.578 0.000 1.368 58 I HN 0.506 nan 8.210 nan 0.000 0.466 59 S N 3.356 118.991 115.700 -0.108 0.000 2.593 59 S HA 0.125 4.597 4.470 0.003 0.000 0.269 59 S C 1.468 176.053 174.600 -0.025 0.000 1.334 59 S CA 0.073 58.238 58.200 -0.058 0.000 1.015 59 S CB 0.875 64.058 63.200 -0.028 0.000 0.912 59 S HN 0.766 nan 8.310 nan 0.000 0.541 60 T N -1.386 113.171 114.554 0.004 0.000 2.788 60 T HA -0.187 4.165 4.350 0.003 0.000 0.268 60 T C 1.466 176.238 174.700 0.121 0.000 1.044 60 T CA 1.470 63.614 62.100 0.073 0.000 1.139 60 T CB -0.738 68.161 68.868 0.051 0.000 0.867 60 T HN 0.795 nan 8.240 nan 0.000 0.454 61 E N 1.009 121.245 120.200 0.061 0.000 2.072 61 E HA -0.159 4.192 4.350 0.003 0.000 0.191 61 E C 2.548 179.175 176.600 0.046 0.000 0.985 61 E CA 0.729 57.158 56.400 0.048 0.000 0.801 61 E CB -0.115 29.600 29.700 0.025 0.000 0.750 61 E HN 0.540 nan 8.360 nan 0.000 0.452 62 R N -0.527 119.995 120.500 0.037 0.000 2.075 62 R HA -0.212 4.130 4.340 0.003 0.000 0.232 62 R C 2.497 178.844 176.300 0.078 0.000 1.126 62 R CA 1.868 57.987 56.100 0.032 0.000 0.963 62 R CB -0.411 29.885 30.300 -0.006 0.000 0.858 62 R HN 0.297 nan 8.270 nan 0.000 0.435 63 H N 0.387 119.459 119.070 0.003 0.000 2.289 63 H HA -0.112 4.445 4.556 0.001 0.000 0.296 63 H C 2.005 177.433 175.328 0.166 0.000 1.091 63 H CA 2.345 58.467 56.048 0.123 0.000 1.274 63 H CB -0.064 29.741 29.762 0.072 0.000 1.364 63 H HN 0.114 nan 8.280 nan 0.000 0.490 64 R N -0.231 120.196 120.500 -0.123 0.000 2.096 64 R HA -0.078 4.264 4.340 0.003 0.000 0.235 64 R C 2.599 178.846 176.300 -0.088 0.000 1.127 64 R CA 1.010 57.014 56.100 -0.161 0.000 0.968 64 R CB -0.360 29.934 30.300 -0.009 0.000 0.861 64 R HN 0.487 nan 8.270 nan 0.000 0.440 65 A N 1.296 124.099 122.820 -0.029 0.000 1.877 65 A HA -0.177 4.144 4.320 0.003 0.000 0.216 65 A C 1.898 179.468 177.584 -0.023 0.000 1.186 65 A CA 1.326 53.354 52.037 -0.015 0.000 0.620 65 A CB -0.285 18.719 19.000 0.006 0.000 0.822 65 A HN 0.181 nan 8.150 nan 0.000 0.443 66 E N -0.056 120.146 120.200 0.004 0.000 2.085 66 E HA -0.133 4.219 4.350 0.003 0.000 0.194 66 E C 2.221 178.773 176.600 -0.080 0.000 0.994 66 E CA 1.316 57.718 56.400 0.004 0.000 0.801 66 E CB -0.733 29.040 29.700 0.120 0.000 0.743 66 E HN 0.393 nan 8.360 nan 0.000 0.453 67 V N 1.573 121.420 119.914 -0.110 0.000 2.255 67 V HA -0.278 3.844 4.120 0.003 0.000 0.247 67 V C 2.481 178.504 176.094 -0.118 0.000 1.051 67 V CA 1.962 64.185 62.300 -0.129 0.000 1.018 67 V CB -0.455 31.334 31.823 -0.058 0.000 0.641 67 V HN 0.208 nan 8.190 nan 0.000 0.445 68 R N -0.548 119.909 120.500 -0.070 0.000 2.081 68 R HA -0.154 4.187 4.340 0.003 0.000 0.235 68 R C 2.575 178.831 176.300 -0.073 0.000 1.131 68 R CA 1.375 57.444 56.100 -0.052 0.000 0.960 68 R CB -0.490 29.794 30.300 -0.028 0.000 0.856 68 R HN 0.336 nan 8.270 nan 0.000 0.436 69 R N 1.282 121.738 120.500 -0.073 0.000 2.094 69 R HA -0.143 4.199 4.340 0.003 0.000 0.239 69 R C 2.001 178.235 176.300 -0.109 0.000 1.137 69 R CA 2.098 58.154 56.100 -0.073 0.000 0.943 69 R CB -0.513 29.752 30.300 -0.058 0.000 0.850 69 R HN 0.252 nan 8.270 nan 0.000 0.433 70 A N 0.723 123.446 122.820 -0.162 0.000 1.877 70 A HA -0.134 4.187 4.320 0.003 0.000 0.216 70 A C 2.388 179.823 177.584 -0.248 0.000 1.186 70 A CA 2.118 54.013 52.037 -0.235 0.000 0.620 70 A CB -0.880 17.900 19.000 -0.367 0.000 0.822 70 A HN 0.351 nan 8.150 nan 0.000 0.443 71 V N -1.802 117.968 119.914 -0.240 0.000 2.626 71 V HA -0.171 3.951 4.120 0.003 0.000 0.252 71 V C 1.565 177.595 176.094 -0.106 0.000 1.067 71 V CA 2.271 64.463 62.300 -0.180 0.000 1.081 71 V CB -1.086 30.680 31.823 -0.094 0.000 0.686 71 V HN 0.435 nan 8.190 nan 0.000 0.468 72 N N 0.485 119.131 118.700 -0.089 0.000 2.494 72 N HA -0.004 4.737 4.740 0.003 0.000 0.182 72 N C 0.676 176.146 175.510 -0.067 0.000 1.076 72 N CA 0.764 53.776 53.050 -0.063 0.000 0.908 72 N CB -0.527 37.930 38.487 -0.050 0.000 0.967 72 N HN 0.629 nan 8.380 nan 0.000 0.449 73 D N 1.580 121.928 120.400 -0.086 0.000 2.349 73 D HA -0.062 4.579 4.640 0.003 0.000 0.266 73 D C 1.125 177.384 176.300 -0.068 0.000 1.293 73 D CA 0.016 53.970 54.000 -0.077 0.000 0.926 73 D CB 0.652 41.395 40.800 -0.095 0.000 1.090 73 D HN 0.415 nan 8.370 nan 0.000 0.502 74 E N 4.060 124.227 120.200 -0.054 0.000 2.204 74 E HA -0.200 4.152 4.350 0.003 0.000 0.195 74 E C 1.223 177.796 176.600 -0.045 0.000 0.990 74 E CA 0.653 57.023 56.400 -0.051 0.000 0.821 74 E CB 0.127 29.800 29.700 -0.045 0.000 0.750 74 E HN 0.368 nan 8.360 nan 0.000 0.477 75 R N 0.504 120.979 120.500 -0.042 0.000 2.075 75 R HA 0.054 4.396 4.340 0.003 0.000 0.226 75 R C 2.551 178.831 176.300 -0.034 0.000 1.114 75 R CA 0.903 56.983 56.100 -0.032 0.000 0.972 75 R CB -0.340 29.942 30.300 -0.030 0.000 0.869 75 R HN 0.294 nan 8.270 nan 0.000 0.437 76 L N 0.213 121.404 121.223 -0.054 0.000 2.093 76 L HA -0.139 4.203 4.340 0.003 0.000 0.208 76 L C 2.331 179.171 176.870 -0.049 0.000 1.085 76 L CA 1.332 56.132 54.840 -0.066 0.000 0.755 76 L CB -0.595 41.396 42.059 -0.115 0.000 0.904 76 L HN 0.189 nan 8.230 nan 0.000 0.435 77 T N -1.220 113.303 114.554 -0.051 0.000 2.746 77 T HA -0.171 4.180 4.350 0.003 0.000 0.267 77 T C 1.886 176.596 174.700 0.017 0.000 1.039 77 T CA 1.885 63.969 62.100 -0.027 0.000 1.142 77 T CB -0.219 68.621 68.868 -0.047 0.000 0.866 77 T HN 0.340 nan 8.240 nan 0.000 0.444 78 T N 2.529 117.086 114.554 0.004 0.000 2.746 78 T HA -0.040 4.312 4.350 0.003 0.000 0.267 78 T C 1.934 176.692 174.700 0.096 0.000 1.039 78 T CA 0.734 62.863 62.100 0.048 0.000 1.142 78 T CB -0.278 68.600 68.868 0.018 0.000 0.866 78 T HN 0.185 nan 8.240 nan 0.000 0.444 79 I N 1.883 122.480 120.570 0.044 0.000 2.163 79 I HA -0.154 4.018 4.170 0.003 0.000 0.243 79 I C 2.930 179.077 176.117 0.050 0.000 1.085 79 I CA 1.303 62.624 61.300 0.035 0.000 1.347 79 I CB -1.743 36.261 38.000 0.007 0.000 1.044 79 I HN 0.191 nan 8.210 nan 0.000 0.408 80 A N 0.050 122.902 122.820 0.054 0.000 1.877 80 A HA -0.301 4.021 4.320 0.003 0.000 0.216 80 A C 2.296 179.937 177.584 0.094 0.000 1.186 80 A CA 2.155 54.234 52.037 0.069 0.000 0.620 80 A CB -1.192 17.851 19.000 0.071 0.000 0.822 80 A HN 0.561 nan 8.150 nan 0.000 0.443 81 H N 0.583 119.659 119.070 0.011 0.000 2.325 81 H HA -0.165 4.393 4.556 0.003 0.000 0.293 81 H C 1.962 177.296 175.328 0.010 0.000 1.106 81 H CA 2.443 58.498 56.048 0.011 0.000 1.247 81 H CB -0.126 29.638 29.762 0.004 0.000 1.359 81 H HN 0.485 nan 8.280 nan 0.000 0.488 82 N N -0.914 117.768 118.700 -0.030 0.000 2.250 82 N HA -0.083 4.659 4.740 0.003 0.000 0.181 82 N C 1.776 177.251 175.510 -0.057 0.000 1.017 82 N CA 1.142 54.138 53.050 -0.091 0.000 0.866 82 N CB 0.059 38.538 38.487 -0.014 0.000 0.985 82 N HN 0.360 nan 8.380 nan 0.000 0.429 83 M N 0.368 119.959 119.600 -0.015 0.000 2.156 83 M HA -0.014 4.467 4.480 0.003 0.000 0.264 83 M C 1.687 177.983 176.300 -0.007 0.000 1.067 83 M CA 1.283 56.580 55.300 -0.005 0.000 1.131 83 M CB -0.857 31.751 32.600 0.014 0.000 1.368 83 M HN 0.097 nan 8.290 nan 0.000 0.416 84 S N -1.784 113.917 115.700 0.001 0.000 2.847 84 S HA 0.533 5.005 4.470 0.003 0.000 0.254 84 S C 0.581 175.181 174.600 -0.000 0.000 1.039 84 S CA 0.135 58.339 58.200 0.006 0.000 1.113 84 S CB 0.533 63.752 63.200 0.032 0.000 1.092 84 S HN 0.640 nan 8.310 nan 0.000 0.620 85 G N 1.738 110.521 108.800 -0.028 0.000 2.392 85 G HA2 0.162 4.124 3.960 0.003 0.000 0.677 85 G HA3 0.162 4.124 3.960 0.003 0.000 0.677 85 G C -2.878 172.053 174.900 0.053 0.000 1.334 85 G CA -0.334 44.749 45.100 -0.028 0.000 0.961 85 G HN 0.025 nan 8.290 nan 0.000 0.616 86 P HA 0.002 nan 4.420 nan 0.000 0.213 86 P C 0.583 177.976 177.300 0.154 0.000 1.170 86 P CA 0.949 64.208 63.100 0.266 0.000 0.893 86 P CB 0.085 31.906 31.700 0.202 0.000 0.784 87 N N 0.034 118.793 118.700 0.098 0.000 2.719 87 N HA 0.131 4.873 4.740 0.003 0.000 0.243 87 N C -0.167 175.392 175.510 0.082 0.000 1.104 87 N CA 0.295 53.392 53.050 0.079 0.000 0.981 87 N CB -0.175 38.346 38.487 0.057 0.000 1.290 87 N HN 0.122 nan 8.380 nan 0.000 0.513 88 S N -1.415 114.350 115.700 0.107 0.000 2.941 88 S HA 0.159 4.631 4.470 0.003 0.000 0.248 88 S C 0.511 175.236 174.600 0.209 0.000 0.962 88 S CA -0.620 57.657 58.200 0.128 0.000 1.092 88 S CB 0.325 63.596 63.200 0.118 0.000 1.113 88 S HN 0.213 nan 8.310 nan 0.000 0.512 89 S N 0.556 116.371 115.700 0.192 0.000 2.817 89 S HA 0.258 4.730 4.470 0.003 0.000 0.262 89 S C 1.449 176.177 174.600 0.214 0.000 1.051 89 S CA 0.504 58.864 58.200 0.267 0.000 1.185 89 S CB 0.268 63.556 63.200 0.148 0.000 1.152 89 S HN 0.508 nan 8.310 nan 0.000 0.653 90 S N 2.187 117.966 115.700 0.131 0.000 2.365 90 S HA -0.166 4.305 4.470 0.003 0.000 0.221 90 S C 1.719 176.360 174.600 0.069 0.000 1.037 90 S CA 1.736 59.984 58.200 0.080 0.000 1.060 90 S CB -0.441 62.786 63.200 0.045 0.000 0.974 90 S HN 0.632 nan 8.310 nan 0.000 0.427 91 E N -0.293 119.918 120.200 0.018 0.000 2.106 91 E HA -0.125 4.227 4.350 0.003 0.000 0.192 91 E C 1.866 178.474 176.600 0.013 0.000 0.984 91 E CA 0.970 57.343 56.400 -0.044 0.000 0.806 91 E CB -0.419 29.180 29.700 -0.168 0.000 0.750 91 E HN 0.762 nan 8.360 nan 0.000 0.458 92 W N 1.779 123.087 121.300 0.013 0.000 2.335 92 W HA -0.240 4.417 4.660 -0.005 0.000 0.311 92 W C 2.973 179.491 176.519 -0.001 0.000 1.213 92 W CA 1.583 58.932 57.345 0.007 0.000 1.274 92 W CB -0.413 29.047 29.460 -0.000 0.000 1.148 92 W HN 0.114 nan 8.180 nan 0.000 0.498 93 S N 0.299 116.153 115.700 0.256 0.000 2.383 93 S HA -0.241 4.230 4.470 0.003 0.000 0.229 93 S C 1.575 176.234 174.600 0.099 0.000 1.030 93 S CA 1.635 59.916 58.200 0.137 0.000 1.002 93 S CB -0.939 62.318 63.200 0.096 0.000 0.829 93 S HN 0.319 nan 8.310 nan 0.000 0.467 94 I N 1.722 122.346 120.570 0.089 0.000 2.233 94 I HA -0.076 4.095 4.170 0.003 0.000 0.243 94 I C 2.880 179.040 176.117 0.072 0.000 1.093 94 I CA 1.525 62.862 61.300 0.062 0.000 1.380 94 I CB -0.525 37.500 38.000 0.042 0.000 1.067 94 I HN 0.317 nan 8.210 nan 0.000 0.413 95 E N 1.622 121.877 120.200 0.092 0.000 2.114 95 E HA -0.232 4.120 4.350 0.003 0.000 0.199 95 E C 2.039 178.703 176.600 0.106 0.000 1.008 95 E CA 1.941 58.410 56.400 0.115 0.000 0.810 95 E CB -0.505 29.289 29.700 0.157 0.000 0.739 95 E HN 0.431 nan 8.360 nan 0.000 0.456 96 G N -0.258 108.598 108.800 0.093 0.000 2.813 96 G HA2 -0.074 3.887 3.960 0.003 0.000 0.209 96 G HA3 -0.074 3.887 3.960 0.003 0.000 0.209 96 G C 0.254 175.172 174.900 0.030 0.000 1.150 96 G CA -0.306 44.815 45.100 0.035 0.000 0.785 96 G HN 0.072 nan 8.290 nan 0.000 0.535 97 R N 0.897 121.422 120.500 0.042 0.000 2.500 97 R HA 0.039 4.381 4.340 0.003 0.000 0.281 97 R C 0.482 176.799 176.300 0.028 0.000 0.953 97 R CA 0.262 56.381 56.100 0.032 0.000 1.108 97 R CB 0.450 30.771 30.300 0.034 0.000 0.901 97 R HN 0.291 nan 8.270 nan 0.000 0.410 98 R N 1.923 122.436 120.500 0.020 0.000 2.863 98 R HA 0.119 4.461 4.340 0.003 0.000 0.273 98 R C 0.336 176.649 176.300 0.021 0.000 1.057 98 R CA -0.238 55.873 56.100 0.019 0.000 1.191 98 R CB 0.352 30.659 30.300 0.013 0.000 1.104 98 R HN 0.393 nan 8.270 nan 0.000 0.519 99 L N 1.352 122.588 121.223 0.021 0.000 2.421 99 L HA 0.215 4.557 4.340 0.003 0.000 0.263 99 L C 0.208 177.087 176.870 0.015 0.000 1.122 99 L CA -0.939 53.914 54.840 0.020 0.000 0.804 99 L CB 1.003 43.075 42.059 0.021 0.000 1.150 99 L HN 0.433 nan 8.230 nan 0.000 0.457 100 V N -0.210 119.712 119.914 0.014 0.000 2.644 100 V HA 0.056 4.178 4.120 0.003 0.000 0.305 100 V C -2.171 173.928 176.094 0.009 0.000 1.053 100 V CA -1.298 61.008 62.300 0.011 0.000 1.186 100 V CB -0.837 30.992 31.823 0.010 0.000 0.895 100 V HN 0.594 nan 8.190 nan 0.000 0.490 101 P HA 0.364 nan 4.420 nan 0.000 0.276 101 P C 0.644 177.947 177.300 0.006 0.000 1.264 101 P CA -0.303 62.801 63.100 0.007 0.000 0.769 101 P CB 0.983 32.686 31.700 0.006 0.000 0.840 102 L N 2.205 123.431 121.223 0.006 0.000 1.899 102 L HA 0.110 4.452 4.340 0.003 0.000 0.220 102 L C 1.168 178.040 176.870 0.004 0.000 1.091 102 L CA 1.209 56.052 54.840 0.005 0.000 0.781 102 L CB -0.225 41.836 42.059 0.005 0.000 0.886 102 L HN 0.395 nan 8.230 nan 0.000 0.430 103 M N -2.279 117.323 119.600 0.003 0.000 2.689 103 M HA 0.195 4.676 4.480 0.003 0.000 0.274 103 M C -2.653 173.649 176.300 0.002 0.000 0.962 103 M CA -1.140 54.161 55.300 0.003 0.000 0.838 103 M CB 1.674 34.275 32.600 0.002 0.000 1.784 103 M HN -0.199 nan 8.290 nan 0.000 0.568 104 P HA 0.085 nan 4.420 nan 0.000 0.260 104 P C -0.235 177.066 177.300 0.002 0.000 1.172 104 P CA 1.143 64.244 63.100 0.002 0.000 0.760 104 P CB 0.386 32.087 31.700 0.001 0.000 0.773 105 R N 2.492 122.993 120.500 0.002 0.000 3.408 105 R HA -0.201 4.140 4.340 0.003 0.000 0.494 105 R C 0.399 176.700 176.300 0.002 0.000 0.800 105 R CA 1.271 57.372 56.100 0.001 0.000 1.331 105 R CB -1.961 28.339 30.300 0.001 0.000 2.035 105 R HN 0.344 nan 8.270 nan 0.000 0.464 106 L N -3.822 117.402 121.223 0.002 0.000 1.078 106 L HA 0.431 4.772 4.340 0.003 0.000 0.501 106 L C 0.113 176.985 176.870 0.002 0.000 0.789 106 L CA 0.470 55.311 54.840 0.002 0.000 2.033 106 L CB -1.745 40.314 42.059 0.001 0.000 1.267 106 L HN 0.978 nan 8.230 nan 0.000 0.434 107 V N 0.000 119.915 119.914 0.002 0.000 2.409 107 V HA 0.000 4.122 4.120 0.003 0.000 0.244 107 V CA 0.000 nan 62.300 nan 0.000 1.235 107 V CB 0.000 nan 31.823 nan 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556