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 1bnf_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRcWRE ADINYTSGFR NSDRILYScD WLIYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.117 176.117 0.000 0.000 1.063 4 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 4 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 5 N N 2.281 120.974 118.700 -0.013 0.000 2.390 5 N HA 0.097 4.836 4.740 -0.001 0.000 0.259 5 N C -0.493 174.988 175.510 -0.049 0.000 1.395 5 N CA -0.298 52.758 53.050 0.010 0.000 0.852 5 N CB 0.680 39.121 38.487 -0.077 0.000 1.371 5 N HN 0.663 nan 8.380 nan 0.000 0.491 6 T N -3.159 111.372 114.554 -0.038 0.000 2.943 6 T HA 0.486 4.836 4.350 -0.001 0.000 0.284 6 T C 0.959 175.637 174.700 -0.037 0.000 1.015 6 T CA -0.583 61.470 62.100 -0.078 0.000 1.042 6 T CB 0.726 69.590 68.868 -0.008 0.000 1.055 6 T HN -0.142 nan 8.240 nan 0.000 0.500 7 F N 0.807 120.788 119.950 0.050 0.000 2.069 7 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 7 F C 2.438 178.266 175.800 0.047 0.000 1.113 7 F CA 1.623 59.653 58.000 0.051 0.000 1.214 7 F CB -0.607 38.418 39.000 0.041 0.000 0.978 7 F HN 0.610 nan 8.300 nan 0.000 0.474 8 D N -0.243 120.291 120.400 0.223 0.000 2.097 8 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 8 D C 2.523 178.887 176.300 0.106 0.000 0.984 8 D CA 1.532 55.613 54.000 0.135 0.000 0.826 8 D CB -0.909 39.950 40.800 0.097 0.000 0.973 8 D HN 0.352 nan 8.370 nan 0.000 0.460 9 G N 1.097 109.953 108.800 0.092 0.000 2.476 9 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 9 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 9 G C 1.888 176.849 174.900 0.101 0.000 1.164 9 G CA 1.101 46.251 45.100 0.084 0.000 0.768 9 G HN 0.236 nan 8.290 nan 0.000 0.560 10 V N 1.489 121.454 119.914 0.085 0.000 2.358 10 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 10 V C 3.308 179.452 176.094 0.084 0.000 1.047 10 V CA 1.829 64.166 62.300 0.062 0.000 1.035 10 V CB -0.954 30.876 31.823 0.013 0.000 0.658 10 V HN 0.489 nan 8.190 nan 0.000 0.452 11 A N 0.260 123.147 122.820 0.112 0.000 1.883 11 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 11 A C 2.012 179.631 177.584 0.058 0.000 1.186 11 A CA 2.265 54.365 52.037 0.106 0.000 0.624 11 A CB -0.742 18.334 19.000 0.126 0.000 0.822 11 A HN 0.519 nan 8.150 nan 0.000 0.444 12 D N -1.827 118.607 120.400 0.056 0.000 2.104 12 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 12 D C 1.705 177.966 176.300 -0.065 0.000 0.994 12 D CA 1.571 55.568 54.000 -0.005 0.000 0.830 12 D CB -0.489 40.324 40.800 0.022 0.000 0.959 12 D HN 0.599 nan 8.370 nan 0.000 0.452 13 Y N 1.105 121.358 120.300 -0.078 0.000 2.128 13 Y HA -0.183 4.367 4.550 -0.001 0.000 0.284 13 Y C 2.291 178.093 175.900 -0.163 0.000 1.154 13 Y CA 1.349 59.430 58.100 -0.032 0.000 1.149 13 Y CB -0.323 38.174 38.460 0.063 0.000 0.976 13 Y HN -0.067 nan 8.280 nan 0.000 0.505 14 L N -0.216 121.013 121.223 0.010 0.000 2.017 14 L HA -0.295 4.044 4.340 -0.001 0.000 0.208 14 L C 2.540 179.108 176.870 -0.502 0.000 1.073 14 L CA 1.696 56.441 54.840 -0.158 0.000 0.745 14 L CB -0.593 41.427 42.059 -0.065 0.000 0.894 14 L HN 0.306 nan 8.230 nan 0.000 0.432 15 Q N -1.074 118.507 119.800 -0.366 0.000 2.224 15 Q HA -0.152 4.188 4.340 -0.001 0.000 0.203 15 Q C 1.992 177.563 176.000 -0.716 0.000 0.970 15 Q CA 1.856 57.383 55.803 -0.460 0.000 0.865 15 Q CB 0.003 28.635 28.738 -0.176 0.000 0.922 15 Q HN 0.556 nan 8.270 nan 0.000 0.445 16 T N -0.808 113.241 114.554 -0.842 0.000 2.925 16 T HA -0.020 4.330 4.350 -0.001 0.000 0.245 16 T C 1.001 174.841 174.700 -1.434 0.000 1.025 16 T CA 0.678 62.113 62.100 -1.108 0.000 1.149 16 T CB -0.122 67.991 68.868 -1.258 0.000 0.866 16 T HN 0.224 nan 8.240 nan 0.000 0.437 17 Y N 0.523 120.273 120.300 -0.916 0.000 2.482 17 Y HA 0.261 4.810 4.550 -0.002 0.000 0.270 17 Y C 0.670 176.203 175.900 -0.611 0.000 1.152 17 Y CA -0.814 56.817 58.100 -0.782 0.000 1.292 17 Y CB -0.857 37.059 38.460 -0.906 0.000 1.070 17 Y HN 0.447 nan 8.280 nan 0.000 0.528 18 H N -0.107 118.706 119.070 -0.429 0.000 2.820 18 H HA -0.213 4.342 4.556 -0.001 0.000 0.295 18 H C -0.086 175.264 175.328 0.037 0.000 1.187 18 H CA 0.815 56.591 56.048 -0.454 0.000 1.144 18 H CB -1.710 27.904 29.762 -0.246 0.000 1.354 18 H HN 0.464 nan 8.280 nan 0.000 0.395 19 K N -0.939 119.534 120.400 0.122 0.000 2.615 19 K HA 0.602 4.921 4.320 -0.001 0.000 0.291 19 K C -1.175 175.561 176.600 0.228 0.000 1.017 19 K CA -1.160 55.258 56.287 0.219 0.000 0.882 19 K CB 1.672 34.306 32.500 0.223 0.000 1.522 19 K HN 0.002 nan 8.250 nan 0.000 0.412 20 L N 1.464 122.760 121.223 0.122 0.000 2.418 20 L HA 0.420 4.759 4.340 -0.001 0.000 0.265 20 L C -2.034 174.832 176.870 -0.007 0.000 1.143 20 L CA -2.085 52.739 54.840 -0.026 0.000 0.809 20 L CB 0.744 42.705 42.059 -0.164 0.000 1.124 20 L HN 0.555 nan 8.230 nan 0.000 0.456 21 P HA -0.009 nan 4.420 nan 0.000 0.270 21 P C -0.284 176.984 177.300 -0.052 0.000 1.227 21 P CA -0.213 62.578 63.100 -0.513 0.000 0.788 21 P CB 0.462 31.806 31.700 -0.593 0.000 0.926 22 D N 0.265 120.611 120.400 -0.090 0.000 2.351 22 D HA -0.123 4.516 4.640 -0.001 0.000 0.216 22 D C 1.230 177.506 176.300 -0.041 0.000 0.968 22 D CA 0.885 54.870 54.000 -0.026 0.000 0.899 22 D CB -0.461 40.318 40.800 -0.035 0.000 0.907 22 D HN 0.507 nan 8.370 nan 0.000 0.514 23 N N -0.148 118.494 118.700 -0.097 0.000 2.461 23 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 23 N C -0.055 175.255 175.510 -0.334 0.000 1.134 23 N CA 0.037 52.955 53.050 -0.219 0.000 0.878 23 N CB -0.152 38.162 38.487 -0.288 0.000 0.972 23 N HN 0.157 nan 8.380 nan 0.000 0.456 24 Y N 1.345 121.604 120.300 -0.068 0.000 2.352 24 Y HA 0.530 5.080 4.550 -0.001 0.000 0.326 24 Y C 0.744 176.620 175.900 -0.040 0.000 1.166 24 Y CA -0.991 57.077 58.100 -0.054 0.000 1.182 24 Y CB 1.363 39.808 38.460 -0.025 0.000 1.216 24 Y HN -0.046 nan 8.280 nan 0.000 0.474 25 I N -1.052 119.570 120.570 0.086 0.000 2.865 25 I HA 0.630 4.799 4.170 -0.001 0.000 0.302 25 I C -0.216 175.928 176.117 0.044 0.000 1.140 25 I CA -1.142 60.183 61.300 0.042 0.000 1.021 25 I CB 2.167 40.153 38.000 -0.023 0.000 1.233 25 I HN 0.568 nan 8.210 nan 0.000 0.427 26 T N 0.444 115.033 114.554 0.058 0.000 2.754 26 T HA 0.313 4.662 4.350 -0.001 0.000 0.286 26 T C 0.787 175.507 174.700 0.033 0.000 0.997 26 T CA -0.353 61.786 62.100 0.064 0.000 0.982 26 T CB 1.213 70.132 68.868 0.085 0.000 1.027 26 T HN 0.789 nan 8.240 nan 0.000 0.529 27 K N 0.326 120.767 120.400 0.069 0.000 2.097 27 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 27 K C 2.814 179.537 176.600 0.205 0.000 1.049 27 K CA 1.530 57.905 56.287 0.147 0.000 0.933 27 K CB -0.327 32.337 32.500 0.272 0.000 0.717 27 K HN 0.755 nan 8.250 nan 0.000 0.442 28 S N 1.053 116.839 115.700 0.144 0.000 2.383 28 S HA -0.152 4.317 4.470 -0.001 0.000 0.227 28 S C 1.827 176.494 174.600 0.112 0.000 1.026 28 S CA 1.018 59.294 58.200 0.127 0.000 0.981 28 S CB -0.190 63.066 63.200 0.094 0.000 0.818 28 S HN 0.275 nan 8.310 nan 0.000 0.472 29 E N 1.730 121.982 120.200 0.086 0.000 2.072 29 E HA -0.010 4.340 4.350 -0.001 0.000 0.191 29 E C 2.477 179.121 176.600 0.074 0.000 0.985 29 E CA 0.974 57.414 56.400 0.067 0.000 0.801 29 E CB -0.441 29.287 29.700 0.046 0.000 0.750 29 E HN 0.711 nan 8.360 nan 0.000 0.452 30 A N 1.386 124.249 122.820 0.072 0.000 1.902 30 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 30 A C 2.077 179.814 177.584 0.256 0.000 1.181 30 A CA 1.547 53.634 52.037 0.083 0.000 0.623 30 A CB -0.507 18.420 19.000 -0.122 0.000 0.818 30 A HN 0.189 nan 8.150 nan 0.000 0.443 31 Q N -0.664 119.322 119.800 0.310 0.000 2.061 31 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 31 Q C 2.390 178.473 176.000 0.138 0.000 0.984 31 Q CA 1.518 57.465 55.803 0.241 0.000 0.846 31 Q CB -0.434 28.410 28.738 0.177 0.000 0.902 31 Q HN 0.677 nan 8.270 nan 0.000 0.421 32 A N 0.683 123.568 122.820 0.108 0.000 2.070 32 A HA -0.114 4.206 4.320 -0.001 0.000 0.220 32 A C 1.886 179.511 177.584 0.068 0.000 1.159 32 A CA 0.979 53.060 52.037 0.073 0.000 0.656 32 A CB -0.419 18.617 19.000 0.061 0.000 0.800 32 A HN 0.295 nan 8.150 nan 0.000 0.453 33 L N -1.758 119.514 121.223 0.082 0.000 2.591 33 L HA 0.198 4.538 4.340 -0.001 0.000 0.228 33 L C 1.589 178.508 176.870 0.081 0.000 1.133 33 L CA 0.609 55.490 54.840 0.068 0.000 0.880 33 L CB 0.032 42.126 42.059 0.057 0.000 1.033 33 L HN 0.583 nan 8.230 nan 0.000 0.450 34 G N -1.393 107.468 108.800 0.102 0.000 2.168 34 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.197 34 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.197 34 G C -0.217 174.768 174.900 0.141 0.000 0.997 34 G CA -0.462 44.692 45.100 0.091 0.000 0.658 34 G HN 0.246 nan 8.290 nan 0.000 0.513 35 W N 1.694 122.988 121.300 -0.010 0.000 2.322 35 W HA 0.497 5.156 4.660 -0.001 0.000 0.328 35 W C -0.140 176.372 176.519 -0.012 0.000 1.395 35 W CA -0.344 56.989 57.345 -0.019 0.000 1.267 35 W CB 0.790 30.236 29.460 -0.023 0.000 1.259 35 W HN 0.319 nan 8.180 nan 0.000 0.560 36 V N 9.298 128.976 119.914 -0.394 0.000 2.349 36 V HA 0.320 4.440 4.120 -0.001 0.000 0.284 36 V C 1.081 176.723 176.094 -0.755 0.000 1.014 36 V CA -0.215 61.782 62.300 -0.505 0.000 0.826 36 V CB 0.299 31.989 31.823 -0.221 0.000 1.009 36 V HN 0.859 nan 8.190 nan 0.000 0.431 37 A N 3.692 125.822 122.820 -1.152 0.000 1.903 37 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 37 A C 2.216 179.713 177.584 -0.144 0.000 1.191 37 A CA 2.651 54.254 52.037 -0.724 0.000 0.638 37 A CB -0.415 18.216 19.000 -0.614 0.000 0.823 37 A HN 0.716 nan 8.150 nan 0.000 0.451 38 S N -0.643 115.002 115.700 -0.092 0.000 2.507 38 S HA -0.059 4.410 4.470 -0.001 0.000 0.235 38 S C 1.521 176.224 174.600 0.172 0.000 0.988 38 S CA 1.385 59.656 58.200 0.119 0.000 0.944 38 S CB -0.110 63.119 63.200 0.048 0.000 0.762 38 S HN 0.656 nan 8.310 nan 0.000 0.526 39 K N 0.368 120.748 120.400 -0.033 0.000 2.358 39 K HA 0.224 4.543 4.320 -0.001 0.000 0.197 39 K C 1.003 177.375 176.600 -0.381 0.000 1.025 39 K CA 0.272 56.515 56.287 -0.073 0.000 1.104 39 K CB 0.372 32.835 32.500 -0.062 0.000 0.855 39 K HN 0.281 nan 8.250 nan 0.000 0.531 40 G N 3.644 112.058 108.800 -0.643 0.000 2.366 40 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.299 40 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.299 40 G C 0.093 174.783 174.900 -0.349 0.000 1.020 40 G CA 0.733 45.235 45.100 -0.996 0.000 1.026 40 G HN 0.526 nan 8.290 nan 0.000 0.512 41 N N -0.604 118.057 118.700 -0.065 0.000 2.238 41 N HA 0.182 4.922 4.740 -0.001 0.000 0.222 41 N C 1.671 177.277 175.510 0.160 0.000 1.133 41 N CA 0.175 53.250 53.050 0.041 0.000 0.854 41 N CB 0.150 38.653 38.487 0.025 0.000 1.041 41 N HN 0.404 nan 8.380 nan 0.000 0.510 42 L N 1.304 122.668 121.223 0.235 0.000 1.990 42 L HA -0.071 4.268 4.340 -0.001 0.000 0.213 42 L C 2.213 179.133 176.870 0.084 0.000 1.072 42 L CA 2.170 57.062 54.840 0.087 0.000 0.755 42 L CB -0.957 40.933 42.059 -0.282 0.000 0.889 42 L HN 0.291 nan 8.230 nan 0.000 0.432 43 A N -1.446 121.463 122.820 0.149 0.000 2.121 43 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 43 A C 1.898 179.507 177.584 0.040 0.000 1.154 43 A CA 1.584 53.673 52.037 0.087 0.000 0.679 43 A CB -0.684 18.348 19.000 0.053 0.000 0.795 43 A HN 0.599 nan 8.150 nan 0.000 0.458 44 D N -0.291 120.136 120.400 0.046 0.000 2.137 44 D HA -0.092 4.547 4.640 -0.001 0.000 0.202 44 D C 2.159 178.478 176.300 0.032 0.000 0.970 44 D CA 1.954 55.972 54.000 0.030 0.000 0.837 44 D CB -0.169 40.647 40.800 0.027 0.000 0.981 44 D HN 0.482 nan 8.370 nan 0.000 0.475 45 V N -1.793 118.151 119.914 0.050 0.000 3.174 45 V HA 0.449 4.569 4.120 -0.001 0.000 0.254 45 V C 0.912 177.023 176.094 0.028 0.000 1.120 45 V CA 0.737 63.065 62.300 0.047 0.000 1.114 45 V CB 0.067 31.937 31.823 0.079 0.000 0.756 45 V HN 0.078 nan 8.190 nan 0.000 0.467 46 A N 1.054 123.884 122.820 0.016 0.000 3.370 46 A HA 0.728 5.047 4.320 -0.001 0.000 0.295 46 A C -2.890 174.685 177.584 -0.016 0.000 1.030 46 A CA -1.226 50.804 52.037 -0.011 0.000 0.883 46 A CB 0.029 19.006 19.000 -0.038 0.000 1.191 46 A HN 0.380 nan 8.150 nan 0.000 0.507 47 P HA 0.269 nan 4.420 nan 0.000 0.262 47 P C 1.282 178.561 177.300 -0.034 0.000 1.182 47 P CA 2.193 65.283 63.100 -0.017 0.000 0.761 47 P CB 0.789 32.478 31.700 -0.018 0.000 0.795 48 G N 1.356 110.132 108.800 -0.040 0.000 2.234 48 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.260 48 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.260 48 G C 0.210 175.051 174.900 -0.097 0.000 0.987 48 G CA 0.079 45.139 45.100 -0.067 0.000 0.625 48 G HN 0.497 nan 8.290 nan 0.000 0.532 49 K N 0.799 121.142 120.400 -0.095 0.000 2.090 49 K HA 0.811 5.130 4.320 -0.001 0.000 0.250 49 K C 0.121 176.609 176.600 -0.187 0.000 1.004 49 K CA -0.249 55.936 56.287 -0.170 0.000 0.919 49 K CB 1.473 33.881 32.500 -0.152 0.000 1.045 49 K HN 0.245 nan 8.250 nan 0.000 0.471 50 S N 0.537 116.025 115.700 -0.354 0.000 2.569 50 S HA 0.496 4.965 4.470 -0.001 0.000 0.280 50 S C -0.331 174.082 174.600 -0.312 0.000 1.111 50 S CA -0.871 57.088 58.200 -0.402 0.000 0.887 50 S CB 1.311 64.251 63.200 -0.434 0.000 1.095 50 S HN 0.289 nan 8.310 nan 0.000 0.476 51 I N 2.249 122.642 120.570 -0.296 0.000 2.529 51 I HA 0.591 4.760 4.170 -0.001 0.000 0.284 51 I C 0.892 177.106 176.117 0.162 0.000 1.082 51 I CA 0.573 61.777 61.300 -0.160 0.000 1.406 51 I CB 0.034 37.845 38.000 -0.316 0.000 1.405 51 I HN 0.877 nan 8.210 nan 0.000 0.548 52 G N 2.542 111.472 108.800 0.216 0.000 2.556 52 G HA2 0.511 4.471 3.960 -0.001 0.000 0.294 52 G HA3 0.511 4.471 3.960 -0.001 0.000 0.294 52 G C -0.065 174.937 174.900 0.170 0.000 1.516 52 G CA 0.136 45.368 45.100 0.220 0.000 0.824 52 G HN 0.964 nan 8.290 nan 0.000 0.535 53 G N 0.019 108.929 108.800 0.184 0.000 2.231 53 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.206 53 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.206 53 G C -0.088 174.896 174.900 0.141 0.000 0.996 53 G CA 0.301 45.521 45.100 0.200 0.000 0.645 53 G HN 0.803 nan 8.290 nan 0.000 0.498 54 D N 0.705 121.180 120.400 0.124 0.000 2.341 54 D HA 0.415 5.055 4.640 -0.001 0.000 0.245 54 D C 1.005 177.360 176.300 0.091 0.000 1.106 54 D CA -0.090 53.974 54.000 0.106 0.000 0.905 54 D CB 1.365 42.238 40.800 0.121 0.000 1.202 54 D HN 0.271 nan 8.370 nan 0.000 0.426 55 I N 1.463 122.077 120.570 0.073 0.000 2.692 55 I HA -0.057 4.112 4.170 -0.001 0.000 0.284 55 I C 0.241 176.435 176.117 0.130 0.000 1.159 55 I CA 0.210 61.551 61.300 0.070 0.000 1.423 55 I CB 0.279 38.297 38.000 0.031 0.000 1.380 55 I HN 0.196 nan 8.210 nan 0.000 0.580 56 F N 5.085 125.028 119.950 -0.011 0.000 2.444 56 F HA 0.311 4.837 4.527 -0.001 0.000 0.342 56 F C 1.138 176.913 175.800 -0.042 0.000 1.121 56 F CA -0.211 57.763 58.000 -0.043 0.000 0.997 56 F CB 1.521 40.495 39.000 -0.044 0.000 1.130 56 F HN 0.449 nan 8.300 nan 0.000 0.454 57 S N 3.210 118.476 115.700 -0.723 0.000 2.406 57 S HA -0.141 4.329 4.470 -0.001 0.000 0.228 57 S C 0.747 174.950 174.600 -0.662 0.000 1.020 57 S CA 1.174 59.039 58.200 -0.558 0.000 0.965 57 S CB -0.487 62.450 63.200 -0.439 0.000 0.798 57 S HN 0.821 nan 8.310 nan 0.000 0.488 58 N N 0.098 118.044 118.700 -1.256 0.000 2.754 58 N HA -0.216 4.524 4.740 -0.001 0.000 0.248 58 N C 0.759 176.064 175.510 -0.343 0.000 1.093 58 N CA 1.024 53.720 53.050 -0.589 0.000 0.699 58 N CB -1.619 36.657 38.487 -0.352 0.000 1.016 58 N HN 0.452 nan 8.380 nan 0.000 0.552 59 R N 0.481 120.760 120.500 -0.369 0.000 2.091 59 R HA -0.064 4.275 4.340 -0.001 0.000 0.238 59 R C 1.827 178.055 176.300 -0.120 0.000 1.136 59 R CA 2.046 58.021 56.100 -0.208 0.000 0.959 59 R CB -1.079 nan 30.300 nan 0.000 0.856 59 R HN 0.797 nan 8.270 nan 0.000 0.437 60 E N -0.465 119.686 120.200 -0.083 0.000 2.502 60 E HA 0.211 4.561 4.350 -0.001 0.000 0.194 60 E C 0.966 177.550 176.600 -0.026 0.000 1.062 60 E CA 0.111 56.499 56.400 -0.021 0.000 0.867 60 E CB 0.188 29.911 29.700 0.038 0.000 0.888 60 E HN 0.679 nan 8.360 nan 0.000 0.510 61 G N 2.278 111.037 108.800 -0.068 0.000 2.283 61 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.280 61 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.280 61 G C 0.715 175.569 174.900 -0.077 0.000 1.029 61 G CA 0.833 45.889 45.100 -0.074 0.000 0.840 61 G HN 0.296 nan 8.290 nan 0.000 0.505 62 K N -1.235 119.116 120.400 -0.081 0.000 2.296 62 K HA 0.228 4.548 4.320 -0.001 0.000 0.200 62 K C 1.207 177.643 176.600 -0.274 0.000 1.048 62 K CA 0.504 56.755 56.287 -0.061 0.000 0.966 62 K CB 0.146 32.750 32.500 0.174 0.000 0.754 62 K HN 0.498 nan 8.250 nan 0.000 0.466 63 L N 1.014 121.944 121.223 -0.489 0.000 2.322 63 L HA 0.368 4.707 4.340 -0.001 0.000 0.269 63 L C -2.414 174.282 176.870 -0.290 0.000 1.012 63 L CA -2.850 51.558 54.840 -0.720 0.000 0.815 63 L CB 0.843 42.034 42.059 -1.448 0.000 1.295 63 L HN -0.266 nan 8.230 nan 0.000 0.438 64 P HA -0.030 nan 4.420 nan 0.000 0.261 64 P C -0.105 177.326 177.300 0.219 0.000 1.173 64 P CA 0.031 63.197 63.100 0.111 0.000 0.760 64 P CB 0.261 32.084 31.700 0.204 0.000 0.783 65 G N 3.422 112.294 108.800 0.119 0.000 2.398 65 G HA2 0.316 4.275 3.960 -0.001 0.000 0.246 65 G HA3 0.316 4.275 3.960 -0.001 0.000 0.246 65 G C -0.270 174.700 174.900 0.118 0.000 1.289 65 G CA -0.295 44.877 45.100 0.120 0.000 0.869 65 G HN 0.299 nan 8.290 nan 0.000 0.543 66 K N 0.440 120.913 120.400 0.122 0.000 2.399 66 K HA 0.469 4.788 4.320 -0.001 0.000 0.260 66 K C 0.416 177.003 176.600 -0.022 0.000 1.049 66 K CA -0.674 55.598 56.287 -0.025 0.000 0.890 66 K CB 1.404 33.759 32.500 -0.241 0.000 1.430 66 K HN 0.659 nan 8.250 nan 0.000 0.459 67 S N -0.819 114.837 115.700 -0.074 0.000 2.587 67 S HA 0.078 4.548 4.470 -0.001 0.000 0.260 67 S C 1.485 176.060 174.600 -0.042 0.000 1.353 67 S CA 0.209 58.375 58.200 -0.057 0.000 0.995 67 S CB 0.230 63.386 63.200 -0.073 0.000 0.912 67 S HN 0.730 nan 8.310 nan 0.000 0.568 68 G N 0.360 109.139 108.800 -0.035 0.000 2.469 68 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.219 68 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.219 68 G C 1.366 176.250 174.900 -0.026 0.000 1.150 68 G CA 0.906 45.989 45.100 -0.027 0.000 0.763 68 G HN 1.146 nan 8.290 nan 0.000 0.561 69 R N -0.849 119.625 120.500 -0.043 0.000 2.609 69 R HA 0.423 4.763 4.340 -0.001 0.000 0.326 69 R C 1.613 177.861 176.300 -0.088 0.000 1.090 69 R CA 0.577 56.651 56.100 -0.043 0.000 1.072 69 R CB -1.424 nan 30.300 nan 0.000 1.330 69 R HN 0.384 nan 8.270 nan 0.000 0.572 70 c N -1.120 117.404 118.600 -0.126 0.000 2.563 70 c HA 0.345 4.915 4.570 -0.001 0.000 0.268 70 c C 0.046 173.903 174.090 -0.389 0.000 1.365 70 c CA -0.298 55.859 56.329 -0.286 0.000 1.754 70 c CB -0.761 41.538 42.510 -0.352 0.000 1.932 70 c HN 0.782 nan 8.230 nan 0.000 0.536 71 W N 1.781 122.997 121.300 -0.140 0.000 2.478 71 W HA 0.609 5.269 4.660 -0.001 0.000 0.318 71 W C 0.370 176.779 176.519 -0.183 0.000 1.062 71 W CA -0.566 56.692 57.345 -0.145 0.000 1.210 71 W CB 0.608 30.065 29.460 -0.005 0.000 1.325 71 W HN 0.022 nan 8.180 nan 0.000 0.496 72 R N 1.663 122.067 120.500 -0.159 0.000 2.912 72 R HA 0.588 4.927 4.340 -0.001 0.000 0.262 72 R C -0.713 175.370 176.300 -0.363 0.000 1.057 72 R CA -1.155 54.729 56.100 -0.360 0.000 0.981 72 R CB 2.475 32.402 30.300 -0.622 0.000 1.201 72 R HN 0.589 nan 8.270 nan 0.000 0.484 73 E N -0.035 120.121 120.200 -0.074 0.000 2.433 73 E HA 0.814 5.163 4.350 -0.001 0.000 0.273 73 E C -1.715 175.022 176.600 0.228 0.000 0.950 73 E CA -1.293 55.175 56.400 0.112 0.000 0.796 73 E CB 2.190 31.996 29.700 0.176 0.000 1.330 73 E HN 0.567 nan 8.360 nan 0.000 0.455 74 A N 1.318 124.273 122.820 0.226 0.000 2.574 74 A HA 0.505 4.825 4.320 -0.001 0.000 0.297 74 A C -1.661 176.024 177.584 0.168 0.000 1.062 74 A CA -0.939 51.186 52.037 0.147 0.000 0.686 74 A CB 1.471 20.394 19.000 -0.129 0.000 1.285 74 A HN 0.596 nan 8.150 nan 0.000 0.403 75 D N 1.119 121.649 120.400 0.216 0.000 2.345 75 D HA 0.526 5.165 4.640 -0.001 0.000 0.247 75 D C 0.028 176.404 176.300 0.126 0.000 1.108 75 D CA 0.398 54.471 54.000 0.122 0.000 0.894 75 D CB 0.787 41.613 40.800 0.043 0.000 1.203 75 D HN 0.318 nan 8.370 nan 0.000 0.430 76 I N 1.790 122.338 120.570 -0.036 0.000 2.740 76 I HA 0.200 4.369 4.170 -0.001 0.000 0.303 76 I C 0.496 176.504 176.117 -0.181 0.000 1.044 76 I CA -0.621 60.554 61.300 -0.208 0.000 1.064 76 I CB 1.606 39.165 38.000 -0.735 0.000 1.249 76 I HN 0.341 nan 8.210 nan 0.000 0.433 77 N N 1.801 120.398 118.700 -0.172 0.000 2.753 77 N HA -0.293 4.446 4.740 -0.001 0.000 0.251 77 N C -0.440 175.042 175.510 -0.047 0.000 1.097 77 N CA 0.818 53.798 53.050 -0.116 0.000 0.786 77 N CB -1.762 36.645 38.487 -0.134 0.000 1.137 77 N HN 0.650 nan 8.380 nan 0.000 0.566 78 Y N 0.888 121.119 120.300 -0.115 0.000 2.335 78 Y HA 0.323 4.872 4.550 -0.001 0.000 0.331 78 Y C 1.538 177.377 175.900 -0.102 0.000 1.094 78 Y CA 0.913 58.956 58.100 -0.095 0.000 1.253 78 Y CB 0.799 39.197 38.460 -0.104 0.000 1.203 78 Y HN 0.054 nan 8.280 nan 0.000 0.508 79 T N 2.109 116.139 114.554 -0.872 0.000 3.232 79 T HA 0.202 4.552 4.350 -0.001 0.000 0.259 79 T C -0.455 173.679 174.700 -0.944 0.000 0.987 79 T CA 0.486 62.199 62.100 -0.646 0.000 1.096 79 T CB -0.010 68.662 68.868 -0.328 0.000 1.131 79 T HN 0.589 nan 8.240 nan 0.000 0.445 80 S N -0.701 114.376 115.700 -1.037 0.000 2.611 80 S HA 0.667 5.137 4.470 -0.001 0.000 0.268 80 S C -0.004 174.451 174.600 -0.242 0.000 1.156 80 S CA -0.070 57.785 58.200 -0.574 0.000 0.817 80 S CB 1.373 64.437 63.200 -0.227 0.000 1.122 80 S HN 1.272 nan 8.310 nan 0.000 0.466 81 G N 0.524 109.344 108.800 0.033 0.000 2.508 81 G HA2 0.007 3.966 3.960 -0.001 0.000 0.220 81 G HA3 0.007 3.966 3.960 -0.001 0.000 0.220 81 G C -0.688 174.307 174.900 0.157 0.000 1.287 81 G CA -0.371 44.764 45.100 0.058 0.000 0.916 81 G HN 1.124 nan 8.290 nan 0.000 0.574 82 F N 1.902 122.007 119.950 0.258 0.000 2.450 82 F HA 0.520 5.046 4.527 -0.001 0.000 0.339 82 F C 1.840 177.838 175.800 0.330 0.000 1.146 82 F CA 0.037 58.198 58.000 0.269 0.000 1.267 82 F CB 0.518 39.631 39.000 0.188 0.000 1.178 82 F HN 0.445 nan 8.300 nan 0.000 0.585 83 R N 1.663 122.432 120.500 0.449 0.000 2.679 83 R HA 0.051 4.390 4.340 -0.001 0.000 0.268 83 R C 0.142 176.628 176.300 0.309 0.000 1.044 83 R CA -0.388 55.890 56.100 0.297 0.000 1.105 83 R CB 0.173 30.595 30.300 0.204 0.000 0.989 83 R HN 0.697 nan 8.270 nan 0.000 0.447 84 N N -0.508 118.323 118.700 0.218 0.000 2.531 84 N HA 0.013 4.753 4.740 -0.001 0.000 0.301 84 N C 0.223 175.668 175.510 -0.108 0.000 1.310 84 N CA -0.478 52.638 53.050 0.110 0.000 0.949 84 N CB 0.159 38.699 38.487 0.088 0.000 1.111 84 N HN 0.455 nan 8.380 nan 0.000 0.565 85 S N -3.073 112.476 115.700 -0.251 0.000 2.568 85 S HA 0.213 4.683 4.470 -0.001 0.000 0.232 85 S C -0.814 173.525 174.600 -0.435 0.000 0.975 85 S CA -0.627 57.149 58.200 -0.706 0.000 0.949 85 S CB -0.526 62.389 63.200 -0.476 0.000 0.829 85 S HN 0.444 nan 8.310 nan 0.000 0.479 86 D N 2.799 123.073 120.400 -0.210 0.000 2.232 86 D HA 0.506 5.145 4.640 -0.001 0.000 0.242 86 D C 0.116 176.380 176.300 -0.060 0.000 1.093 86 D CA -0.146 53.819 54.000 -0.057 0.000 0.845 86 D CB 0.883 41.673 40.800 -0.018 0.000 1.124 86 D HN 0.186 nan 8.370 nan 0.000 0.467 87 R N 1.544 122.075 120.500 0.051 0.000 2.740 87 R HA 0.559 4.898 4.340 -0.001 0.000 0.273 87 R C -0.739 175.762 176.300 0.334 0.000 0.998 87 R CA -0.892 55.258 56.100 0.085 0.000 0.900 87 R CB 2.147 32.405 30.300 -0.070 0.000 1.223 87 R HN 0.435 nan 8.270 nan 0.000 0.466 88 I N 1.669 122.431 120.570 0.321 0.000 2.412 88 I HA 0.392 4.561 4.170 -0.001 0.000 0.296 88 I C -1.264 175.067 176.117 0.355 0.000 0.987 88 I CA -1.012 60.532 61.300 0.407 0.000 1.180 88 I CB 1.162 39.396 38.000 0.390 0.000 1.340 88 I HN 0.374 nan 8.210 nan 0.000 0.455 89 L N 8.563 130.002 121.223 0.360 0.000 2.333 89 L HA 0.498 4.838 4.340 -0.001 0.000 0.280 89 L C -1.258 175.958 176.870 0.576 0.000 1.004 89 L CA -0.378 54.631 54.840 0.282 0.000 0.820 89 L CB 1.558 43.573 42.059 -0.074 0.000 1.247 89 L HN 0.501 nan 8.230 nan 0.000 0.416 90 Y N 0.540 121.114 120.300 0.457 0.000 2.442 90 Y HA 0.851 5.400 4.550 -0.001 0.000 0.344 90 Y C -0.172 175.742 175.900 0.023 0.000 0.976 90 Y CA -1.302 56.995 58.100 0.328 0.000 1.040 90 Y CB 1.316 39.935 38.460 0.266 0.000 1.228 90 Y HN 0.543 nan 8.280 nan 0.000 0.451 91 S N 0.410 115.884 115.700 -0.377 0.000 2.713 91 S HA 0.266 4.735 4.470 -0.001 0.000 0.283 91 S C 1.013 175.103 174.600 -0.850 0.000 1.161 91 S CA -0.288 57.318 58.200 -0.990 0.000 0.999 91 S CB 0.949 63.222 63.200 -1.544 0.000 1.039 91 S HN 1.317 nan 8.310 nan 0.000 0.548 92 c N -0.602 117.512 118.600 -0.810 0.000 2.449 92 c HA 0.088 4.657 4.570 -0.001 0.000 0.283 92 c C 1.149 174.657 174.090 -0.969 0.000 1.453 92 c CA 0.424 56.266 56.329 -0.812 0.000 1.779 92 c CB -1.745 40.482 42.510 -0.473 0.000 1.779 92 c HN 0.901 nan 8.230 nan 0.000 0.546 93 D N -2.190 117.744 120.400 -0.777 0.000 2.501 93 D HA 0.067 4.706 4.640 -0.001 0.000 0.226 93 D C 0.165 176.301 176.300 -0.273 0.000 1.198 93 D CA -0.917 52.798 54.000 -0.474 0.000 0.830 93 D CB -1.236 39.414 40.800 -0.250 0.000 1.014 93 D HN 0.749 nan 8.370 nan 0.000 0.496 94 W N 0.329 121.608 121.300 -0.035 0.000 4.435 94 W HA -0.238 4.422 4.660 -0.000 0.000 0.351 94 W C -0.458 176.095 176.519 0.056 0.000 1.319 94 W CA -0.375 56.993 57.345 0.038 0.000 0.791 94 W CB -2.375 27.118 29.460 0.055 0.000 2.419 94 W HN 0.067 nan 8.180 nan 0.000 1.406 95 L N 1.797 123.074 121.223 0.091 0.000 2.395 95 L HA 0.488 4.827 4.340 -0.001 0.000 0.269 95 L C 0.980 178.070 176.870 0.366 0.000 1.133 95 L CA -0.712 54.260 54.840 0.219 0.000 0.812 95 L CB 0.333 42.561 42.059 0.282 0.000 1.125 95 L HN -0.101 nan 8.230 nan 0.000 0.452 96 I N 2.128 122.896 120.570 0.329 0.000 2.466 96 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 96 I C -0.880 175.352 176.117 0.191 0.000 1.026 96 I CA -0.492 61.028 61.300 0.367 0.000 1.078 96 I CB 1.650 39.801 38.000 0.252 0.000 1.249 96 I HN 0.436 nan 8.210 nan 0.000 0.429 97 Y N 4.275 124.717 120.300 0.237 0.000 2.602 97 Y HA 0.581 5.130 4.550 -0.001 0.000 0.342 97 Y C -0.014 175.964 175.900 0.131 0.000 1.029 97 Y CA -0.954 57.225 58.100 0.132 0.000 1.080 97 Y CB 2.149 40.629 38.460 0.034 0.000 1.284 97 Y HN 0.468 nan 8.280 nan 0.000 0.485 98 K N -0.698 119.825 120.400 0.206 0.000 2.435 98 K HA 0.832 5.151 4.320 -0.001 0.000 0.251 98 K C -1.355 175.271 176.600 0.044 0.000 0.954 98 K CA -0.945 55.355 56.287 0.022 0.000 0.820 98 K CB 2.497 34.633 32.500 -0.606 0.000 1.292 98 K HN 0.532 nan 8.250 nan 0.000 0.436 99 T N -0.042 114.502 114.554 -0.017 0.000 2.912 99 T HA 0.350 4.699 4.350 -0.001 0.000 0.299 99 T C -0.349 174.282 174.700 -0.116 0.000 1.052 99 T CA -0.374 61.596 62.100 -0.216 0.000 0.996 99 T CB 1.498 70.038 68.868 -0.548 0.000 1.070 99 T HN 0.805 nan 8.240 nan 0.000 0.465 100 T N -0.045 114.416 114.554 -0.154 0.000 3.231 100 T HA 0.293 4.642 4.350 -0.001 0.000 0.292 100 T C -0.146 174.473 174.700 -0.134 0.000 1.001 100 T CA -0.143 61.916 62.100 -0.069 0.000 0.920 100 T CB -0.114 68.760 68.868 0.010 0.000 1.140 100 T HN 0.624 nan 8.240 nan 0.000 0.525 101 D N -0.360 119.919 120.400 -0.202 0.000 2.992 101 D HA 0.143 4.782 4.640 -0.001 0.000 0.372 101 D C -0.214 176.038 176.300 -0.080 0.000 1.374 101 D CA -0.707 53.222 54.000 -0.117 0.000 0.769 101 D CB -1.392 39.354 40.800 -0.089 0.000 1.215 101 D HN 0.403 nan 8.370 nan 0.000 0.473 102 H N 0.153 119.082 119.070 -0.235 0.000 2.677 102 H HA -0.249 4.306 4.556 -0.001 0.000 0.321 102 H C -0.430 174.814 175.328 -0.139 0.000 1.171 102 H CA 1.012 56.907 56.048 -0.256 0.000 1.139 102 H CB -1.960 27.797 29.762 -0.007 0.000 1.515 102 H HN 0.347 nan 8.280 nan 0.000 0.423 103 Y N -3.608 116.608 120.300 -0.140 0.000 4.409 103 Y HA -0.406 4.143 4.550 -0.001 0.000 0.228 103 Y C 1.606 177.303 175.900 -0.339 0.000 1.108 103 Y CA 1.171 59.098 58.100 -0.288 0.000 1.955 103 Y CB -2.144 36.420 38.460 0.174 0.000 1.615 103 Y HN 0.610 nan 8.280 nan 0.000 0.665 104 Q N 0.109 119.783 119.800 -0.211 0.000 2.163 104 Q HA 0.052 4.392 4.340 -0.001 0.000 0.198 104 Q C 1.145 177.013 176.000 -0.219 0.000 0.954 104 Q CA 1.419 57.154 55.803 -0.113 0.000 0.851 104 Q CB 0.415 29.128 28.738 -0.040 0.000 0.928 104 Q HN 0.603 nan 8.270 nan 0.000 0.459 105 T N -2.039 112.271 114.554 -0.407 0.000 2.906 105 T HA 0.653 5.002 4.350 -0.001 0.000 0.295 105 T C -0.940 173.443 174.700 -0.530 0.000 1.061 105 T CA -0.800 61.124 62.100 -0.294 0.000 1.000 105 T CB 1.363 70.164 68.868 -0.112 0.000 1.103 105 T HN -0.027 nan 8.240 nan 0.000 0.486 106 F N 0.071 120.025 119.950 0.007 0.000 2.588 106 F HA 0.684 5.210 4.527 -0.001 0.000 0.314 106 F C 0.198 176.063 175.800 0.108 0.000 1.069 106 F CA -0.796 57.228 58.000 0.040 0.000 0.931 106 F CB 2.929 41.937 39.000 0.014 0.000 1.260 106 F HN 0.650 nan 8.300 nan 0.000 0.465 107 T N 1.172 115.901 114.554 0.292 0.000 2.848 107 T HA 0.282 4.631 4.350 -0.001 0.000 0.285 107 T C -0.756 173.912 174.700 -0.054 0.000 0.995 107 T CA -0.988 61.181 62.100 0.114 0.000 0.970 107 T CB 1.673 70.521 68.868 -0.033 0.000 0.976 107 T HN 0.528 nan 8.240 nan 0.000 0.441 108 K N 2.998 123.217 120.400 -0.302 0.000 2.412 108 K HA 0.278 4.598 4.320 -0.001 0.000 0.281 108 K C 0.768 177.147 176.600 -0.368 0.000 1.027 108 K CA -0.102 55.707 56.287 -0.796 0.000 0.989 108 K CB 0.172 32.284 32.500 -0.647 0.000 0.935 108 K HN 0.740 nan 8.250 nan 0.000 0.475 109 I N -0.096 120.295 120.570 -0.297 0.000 4.403 109 I HA 0.317 4.486 4.170 -0.001 0.000 0.331 109 I C 0.106 176.178 176.117 -0.074 0.000 1.327 109 I CA -0.687 60.531 61.300 -0.137 0.000 1.175 109 I CB 0.440 38.377 38.000 -0.106 0.000 1.165 109 I HN 0.307 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.455 120.500 -0.075 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 110 R CB 0.000 30.334 30.300 0.057 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535