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 1d6o_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.523 174.900 -0.628 0.000 0.946 1 G CA 0.000 44.410 45.100 -1.150 0.000 0.502 2 V N 0.485 120.197 119.914 -0.338 0.000 2.588 2 V HA 0.782 4.902 4.120 0.000 0.000 0.304 2 V C -0.947 175.125 176.094 -0.037 0.000 1.042 2 V CA -0.500 61.749 62.300 -0.084 0.000 0.877 2 V CB 1.613 33.464 31.823 0.046 0.000 0.996 2 V HN 0.882 nan 8.190 nan 0.000 0.425 3 Q N 4.527 124.326 119.800 -0.002 0.000 2.322 3 Q HA 0.645 4.985 4.340 0.000 0.000 0.265 3 Q C -1.794 174.224 176.000 0.030 0.000 0.985 3 Q CA -0.620 55.188 55.803 0.009 0.000 0.849 3 Q CB 2.072 30.816 28.738 0.009 0.000 1.274 3 Q HN 0.718 nan 8.270 nan 0.000 0.449 4 V N 4.293 124.223 119.914 0.028 0.000 2.347 4 V HA 0.370 4.490 4.120 0.000 0.000 0.280 4 V C -0.595 175.517 176.094 0.031 0.000 1.021 4 V CA -0.563 61.756 62.300 0.032 0.000 0.847 4 V CB 1.421 33.265 31.823 0.036 0.000 0.990 4 V HN 0.785 nan 8.190 nan 0.000 0.444 5 E N 2.470 122.689 120.200 0.031 0.000 2.176 5 E HA 0.418 4.768 4.350 0.000 0.000 0.267 5 E C -0.558 176.057 176.600 0.025 0.000 0.893 5 E CA -0.625 55.791 56.400 0.027 0.000 0.761 5 E CB 1.967 31.683 29.700 0.026 0.000 1.133 5 E HN 0.623 nan 8.360 nan 0.000 0.409 6 T N 3.043 117.611 114.554 0.023 0.000 2.901 6 T HA 0.150 4.500 4.350 0.000 0.000 0.301 6 T C 1.114 175.823 174.700 0.014 0.000 1.012 6 T CA 0.224 62.335 62.100 0.018 0.000 1.135 6 T CB 0.545 69.423 68.868 0.018 0.000 0.936 6 T HN 0.429 nan 8.240 nan 0.000 0.539 7 I N 0.841 121.418 120.570 0.011 0.000 3.718 7 I HA 0.171 4.342 4.170 0.000 0.000 0.297 7 I C 0.987 177.107 176.117 0.005 0.000 1.220 7 I CA 0.214 61.520 61.300 0.009 0.000 1.381 7 I CB 0.733 38.739 38.000 0.011 0.000 1.238 7 I HN 0.515 nan 8.210 nan 0.000 0.448 8 S N 1.296 116.998 115.700 0.003 0.000 2.566 8 S HA 0.410 4.880 4.470 0.000 0.000 0.273 8 S C -2.792 171.804 174.600 -0.007 0.000 1.157 8 S CA -1.231 56.969 58.200 -0.001 0.000 0.938 8 S CB 1.763 64.962 63.200 -0.002 0.000 1.087 8 S HN -0.160 nan 8.310 nan 0.000 0.474 9 P HA 0.320 nan 4.420 nan 0.000 0.271 9 P C 0.327 177.607 177.300 -0.033 0.000 1.218 9 P CA 0.008 63.098 63.100 -0.016 0.000 0.780 9 P CB 0.642 32.336 31.700 -0.010 0.000 0.901 10 G N 1.585 110.352 108.800 -0.056 0.000 2.641 10 G HA2 0.186 4.146 3.960 0.000 0.000 0.239 10 G HA3 0.186 4.146 3.960 0.000 0.000 0.239 10 G C 0.448 175.295 174.900 -0.090 0.000 1.402 10 G CA -0.261 44.787 45.100 -0.086 0.000 1.046 10 G HN 0.517 nan 8.290 nan 0.000 0.565 11 D N -1.670 118.657 120.400 -0.122 0.000 2.349 11 D HA 0.130 4.770 4.640 0.000 0.000 0.224 11 D C 1.684 177.924 176.300 -0.100 0.000 1.029 11 D CA 0.833 54.774 54.000 -0.098 0.000 0.879 11 D CB -0.479 40.265 40.800 -0.093 0.000 0.906 11 D HN 1.066 nan 8.370 nan 0.000 0.528 12 G N 0.783 109.491 108.800 -0.152 0.000 2.212 12 G HA2 -0.398 3.563 3.960 0.000 0.000 0.267 12 G HA3 -0.398 3.563 3.960 0.000 0.000 0.267 12 G C 1.080 175.967 174.900 -0.021 0.000 1.002 12 G CA 0.830 45.880 45.100 -0.084 0.000 0.729 12 G HN 0.519 nan 8.290 nan 0.000 0.517 13 R N -1.853 118.553 120.500 -0.157 0.000 2.716 13 R HA 0.124 4.464 4.340 0.000 0.000 0.186 13 R C 0.202 176.491 176.300 -0.018 0.000 0.830 13 R CA 0.582 56.695 56.100 0.022 0.000 1.059 13 R CB 0.321 30.631 30.300 0.016 0.000 1.531 13 R HN 0.233 nan 8.270 nan 0.000 0.633 14 T N 2.596 117.013 114.554 -0.228 0.000 2.794 14 T HA 0.387 4.737 4.350 0.000 0.000 0.304 14 T C -0.770 173.738 174.700 -0.320 0.000 0.973 14 T CA 0.037 62.044 62.100 -0.155 0.000 0.972 14 T CB 0.006 68.805 68.868 -0.115 0.000 0.952 14 T HN -0.097 nan 8.240 nan 0.000 0.509 15 F N 3.605 123.547 119.950 -0.014 0.000 2.450 15 F HA 0.453 4.980 4.527 0.000 0.000 0.332 15 F C -2.031 173.757 175.800 -0.019 0.000 1.093 15 F CA -2.917 55.075 58.000 -0.013 0.000 1.003 15 F CB 0.981 39.978 39.000 -0.006 0.000 1.151 15 F HN 0.293 nan 8.300 nan 0.000 0.474 16 P HA 0.108 nan 4.420 nan 0.000 0.268 16 P C -0.938 176.404 177.300 0.070 0.000 1.204 16 P CA -0.248 62.884 63.100 0.053 0.000 0.768 16 P CB 0.591 32.303 31.700 0.019 0.000 0.842 17 K N 2.558 122.978 120.400 0.033 0.000 2.221 17 K HA 0.410 4.730 4.320 0.000 0.000 0.243 17 K C 0.200 176.810 176.600 0.016 0.000 0.968 17 K CA -0.949 55.356 56.287 0.030 0.000 0.846 17 K CB 1.109 33.623 32.500 0.024 0.000 1.141 17 K HN 0.286 nan 8.250 nan 0.000 0.434 18 R N 0.188 120.701 120.500 0.021 0.000 2.537 18 R HA 0.078 4.418 4.340 0.000 0.000 0.281 18 R C 1.063 177.367 176.300 0.006 0.000 0.988 18 R CA 1.232 57.344 56.100 0.020 0.000 1.077 18 R CB -0.660 29.651 30.300 0.020 0.000 0.932 18 R HN 0.986 nan 8.270 nan 0.000 0.409 19 G N 1.861 110.663 108.800 0.003 0.000 2.234 19 G HA2 -0.264 3.696 3.960 0.000 0.000 0.235 19 G HA3 -0.264 3.696 3.960 0.000 0.000 0.235 19 G C 0.127 175.009 174.900 -0.030 0.000 0.997 19 G CA -0.159 44.936 45.100 -0.009 0.000 0.623 19 G HN 0.552 nan 8.290 nan 0.000 0.514 20 Q N 0.651 120.425 119.800 -0.044 0.000 2.312 20 Q HA 0.534 4.874 4.340 0.000 0.000 0.236 20 Q C -0.388 175.532 176.000 -0.134 0.000 0.965 20 Q CA 0.149 55.907 55.803 -0.075 0.000 0.894 20 Q CB 0.966 29.662 28.738 -0.071 0.000 1.225 20 Q HN 0.188 nan 8.270 nan 0.000 0.478 21 T N 1.529 115.992 114.554 -0.152 0.000 2.744 21 T HA 0.245 4.596 4.350 0.000 0.000 0.291 21 T C -0.483 174.040 174.700 -0.296 0.000 0.957 21 T CA -0.441 61.524 62.100 -0.226 0.000 1.002 21 T CB 0.075 68.847 68.868 -0.161 0.000 0.919 21 T HN 0.538 nan 8.240 nan 0.000 0.468 22 C N 4.186 123.170 119.300 -0.526 0.000 2.307 22 C HA 0.552 5.012 4.460 0.000 0.000 0.340 22 C C 0.525 175.300 174.990 -0.358 0.000 1.275 22 C CA -0.978 57.734 59.018 -0.509 0.000 1.811 22 C CB -0.255 26.985 27.740 -0.833 0.000 2.372 22 C HN 0.637 nan 8.230 nan 0.000 0.531 23 V N 5.331 125.142 119.914 -0.172 0.000 2.347 23 V HA 0.632 4.752 4.120 0.000 0.000 0.280 23 V C 0.135 176.231 176.094 0.004 0.000 1.021 23 V CA -0.148 62.108 62.300 -0.074 0.000 0.847 23 V CB 1.013 32.790 31.823 -0.077 0.000 0.990 23 V HN 0.807 nan 8.190 nan 0.000 0.444 24 V N 1.688 121.681 119.914 0.131 0.000 3.130 24 V HA 0.705 4.826 4.120 0.000 0.000 0.310 24 V C -1.082 175.152 176.094 0.232 0.000 1.158 24 V CA -0.687 61.726 62.300 0.188 0.000 1.029 24 V CB 2.485 34.464 31.823 0.260 0.000 1.057 24 V HN 0.762 nan 8.190 nan 0.000 0.436 25 H N 2.047 121.260 119.070 0.238 0.000 2.524 25 H HA 0.777 5.333 4.556 0.000 0.000 0.353 25 H C -1.255 174.223 175.328 0.251 0.000 1.136 25 H CA -0.052 56.118 56.048 0.203 0.000 1.193 25 H CB 1.769 31.582 29.762 0.085 0.000 1.558 25 H HN 0.941 nan 8.280 nan 0.000 0.515 26 Y N -0.748 119.745 120.300 0.321 0.000 2.638 26 Y HA 0.607 5.157 4.550 0.000 0.000 0.335 26 Y C -1.400 174.604 175.900 0.173 0.000 1.155 26 Y CA -0.878 57.359 58.100 0.229 0.000 1.046 26 Y CB 1.275 39.929 38.460 0.323 0.000 1.303 26 Y HN 0.372 nan 8.280 nan 0.000 0.460 27 T N 1.626 116.294 114.554 0.190 0.000 2.928 27 T HA 0.647 4.997 4.350 0.000 0.000 0.296 27 T C -0.482 174.223 174.700 0.008 0.000 1.000 27 T CA -0.474 61.611 62.100 -0.024 0.000 0.989 27 T CB 1.386 70.203 68.868 -0.085 0.000 1.005 27 T HN 1.127 nan 8.240 nan 0.000 0.442 28 G N 2.601 111.200 108.800 -0.336 0.000 2.415 28 G HA2 0.729 4.689 3.960 0.000 0.000 0.327 28 G HA3 0.729 4.689 3.960 0.000 0.000 0.327 28 G C -0.908 173.406 174.900 -0.976 0.000 1.182 28 G CA -0.643 43.818 45.100 -1.064 0.000 0.924 28 G HN 0.587 nan 8.290 nan 0.000 0.470 29 M N 1.123 120.413 119.600 -0.517 0.000 2.593 29 M HA 0.445 4.925 4.480 0.000 0.000 0.290 29 M C -0.255 176.133 176.300 0.147 0.000 1.244 29 M CA -0.616 54.629 55.300 -0.092 0.000 0.857 29 M CB 2.556 35.108 32.600 -0.081 0.000 1.738 29 M HN 0.230 nan 8.290 nan 0.000 0.461 30 L N 0.551 121.885 121.223 0.185 0.000 2.479 30 L HA 0.253 4.593 4.340 0.000 0.000 0.249 30 L C 1.457 178.366 176.870 0.066 0.000 1.178 30 L CA -0.168 54.740 54.840 0.115 0.000 0.811 30 L CB 0.285 42.385 42.059 0.069 0.000 1.187 30 L HN 0.827 nan 8.230 nan 0.000 0.480 31 E N 0.386 120.618 120.200 0.053 0.000 2.160 31 E HA -0.245 4.105 4.350 0.000 0.000 0.195 31 E C 0.992 177.611 176.600 0.032 0.000 0.991 31 E CA 1.643 58.069 56.400 0.044 0.000 0.810 31 E CB 0.147 29.873 29.700 0.043 0.000 0.742 31 E HN 0.787 nan 8.360 nan 0.000 0.466 32 D N -1.896 118.521 120.400 0.028 0.000 2.349 32 D HA 0.043 4.683 4.640 0.000 0.000 0.224 32 D C 1.155 177.465 176.300 0.017 0.000 1.029 32 D CA 0.767 54.779 54.000 0.020 0.000 0.879 32 D CB 0.398 41.208 40.800 0.017 0.000 0.906 32 D HN 0.241 nan 8.370 nan 0.000 0.528 33 G N 0.069 108.881 108.800 0.019 0.000 2.176 33 G HA2 -0.302 3.658 3.960 0.000 0.000 0.232 33 G HA3 -0.302 3.658 3.960 0.000 0.000 0.232 33 G C 0.163 175.067 174.900 0.008 0.000 0.986 33 G CA -0.063 45.042 45.100 0.009 0.000 0.643 33 G HN 0.539 nan 8.290 nan 0.000 0.522 34 K N 1.287 121.702 120.400 0.025 0.000 2.349 34 K HA 0.341 4.662 4.320 0.000 0.000 0.288 34 K C 0.592 177.221 176.600 0.049 0.000 1.058 34 K CA -0.454 55.852 56.287 0.032 0.000 0.953 34 K CB 0.322 32.846 32.500 0.040 0.000 0.997 34 K HN 0.223 nan 8.250 nan 0.000 0.477 35 K N 4.906 125.308 120.400 0.005 0.000 2.322 35 K HA 0.030 4.350 4.320 0.000 0.000 0.283 35 K C 0.258 176.868 176.600 0.016 0.000 1.042 35 K CA -0.171 56.083 56.287 -0.055 0.000 0.958 35 K CB 0.358 32.804 32.500 -0.091 0.000 0.984 35 K HN 0.637 nan 8.250 nan 0.000 0.473 36 F N 0.753 120.661 119.950 -0.071 0.000 2.712 36 F HA 0.416 4.943 4.527 0.000 0.000 0.297 36 F C -0.293 175.481 175.800 -0.044 0.000 1.114 36 F CA -0.688 57.273 58.000 -0.066 0.000 1.305 36 F CB 0.608 39.554 39.000 -0.089 0.000 1.086 36 F HN 0.390 nan 8.300 nan 0.000 0.599 37 D N -0.037 120.093 120.400 -0.450 0.000 2.706 37 D HA 0.466 5.106 4.640 0.000 0.000 0.225 37 D C -1.635 174.502 176.300 -0.272 0.000 1.241 37 D CA -0.177 53.691 54.000 -0.220 0.000 0.784 37 D CB 2.362 43.149 40.800 -0.022 0.000 1.521 37 D HN 0.049 nan 8.370 nan 0.000 0.461 38 S N 0.676 116.207 115.700 -0.282 0.000 2.584 38 S HA 0.358 4.828 4.470 0.000 0.000 0.280 38 S C 0.577 174.909 174.600 -0.447 0.000 1.162 38 S CA 0.091 58.009 58.200 -0.471 0.000 0.951 38 S CB 0.845 63.879 63.200 -0.278 0.000 1.108 38 S HN 0.436 nan 8.310 nan 0.000 0.464 39 S N 4.515 119.813 115.700 -0.671 0.000 2.428 39 S HA 0.001 4.471 4.470 0.000 0.000 0.230 39 S C 1.636 176.252 174.600 0.025 0.000 1.014 39 S CA 0.121 58.218 58.200 -0.172 0.000 0.957 39 S CB -0.290 62.935 63.200 0.042 0.000 0.784 39 S HN 0.755 nan 8.310 nan 0.000 0.499 40 R N 1.432 121.847 120.500 -0.143 0.000 2.120 40 R HA -0.035 4.306 4.340 0.000 0.000 0.234 40 R C 1.306 177.521 176.300 -0.143 0.000 1.123 40 R CA 1.488 57.421 56.100 -0.277 0.000 0.975 40 R CB -0.463 29.635 30.300 -0.336 0.000 0.866 40 R HN 0.444 nan 8.270 nan 0.000 0.446 41 D N 0.349 120.680 120.400 -0.115 0.000 2.269 41 D HA -0.087 4.553 4.640 0.000 0.000 0.208 41 D C 1.537 177.818 176.300 -0.032 0.000 0.963 41 D CA 1.038 54.994 54.000 -0.074 0.000 0.864 41 D CB 0.032 40.786 40.800 -0.077 0.000 0.936 41 D HN 0.241 nan 8.370 nan 0.000 0.505 42 R N 0.129 120.625 120.500 -0.006 0.000 2.300 42 R HA 0.086 4.426 4.340 0.000 0.000 0.199 42 R C 0.357 176.694 176.300 0.061 0.000 0.920 42 R CA 0.040 56.158 56.100 0.031 0.000 1.046 42 R CB -0.152 30.181 30.300 0.054 0.000 0.984 42 R HN -0.072 nan 8.270 nan 0.000 0.493 43 N N 1.220 119.966 118.700 0.076 0.000 2.738 43 N HA -0.209 4.532 4.740 0.000 0.000 0.249 43 N C -1.390 174.223 175.510 0.172 0.000 1.047 43 N CA 0.836 53.954 53.050 0.114 0.000 0.707 43 N CB -0.535 37.985 38.487 0.054 0.000 0.937 43 N HN 0.108 nan 8.380 nan 0.000 0.545 44 K N 0.017 120.557 120.400 0.235 0.000 2.619 44 K HA 0.535 4.855 4.320 0.000 0.000 0.251 44 K C -2.903 173.738 176.600 0.068 0.000 0.987 44 K CA -1.787 54.581 56.287 0.134 0.000 0.844 44 K CB 1.508 34.073 32.500 0.109 0.000 1.237 44 K HN -0.088 nan 8.250 nan 0.000 0.447 45 P HA 0.101 nan 4.420 nan 0.000 0.268 45 P C -1.031 176.329 177.300 0.099 0.000 1.208 45 P CA -0.128 62.789 63.100 -0.305 0.000 0.777 45 P CB 0.287 31.822 31.700 -0.275 0.000 0.875 46 F N 2.257 122.269 119.950 0.103 0.000 2.422 46 F HA 0.435 4.962 4.527 0.000 0.000 0.333 46 F C 0.037 175.980 175.800 0.239 0.000 1.095 46 F CA -0.522 57.632 58.000 0.257 0.000 1.038 46 F CB 1.185 40.496 39.000 0.518 0.000 1.156 46 F HN 0.070 nan 8.300 nan 0.000 0.483 47 K N 6.684 126.756 120.400 -0.546 0.000 2.316 47 K HA 0.548 4.868 4.320 0.000 0.000 0.251 47 K C -1.645 174.633 176.600 -0.537 0.000 0.934 47 K CA -0.777 55.268 56.287 -0.404 0.000 0.802 47 K CB 2.470 34.821 32.500 -0.248 0.000 1.171 47 K HN 0.616 nan 8.250 nan 0.000 0.426 48 F N -0.848 118.892 119.950 -0.351 0.000 2.641 48 F HA 0.471 4.998 4.527 0.000 0.000 0.308 48 F C -1.128 174.628 175.800 -0.074 0.000 1.105 48 F CA -1.316 56.557 58.000 -0.212 0.000 0.964 48 F CB 1.343 40.311 39.000 -0.054 0.000 1.294 48 F HN 0.360 nan 8.300 nan 0.000 0.442 49 M N 4.660 124.300 119.600 0.068 0.000 2.108 49 M HA 0.428 4.908 4.480 0.000 0.000 0.354 49 M C -1.121 175.255 176.300 0.127 0.000 1.229 49 M CA -1.079 54.218 55.300 -0.006 0.000 1.081 49 M CB 0.964 33.568 32.600 0.006 0.000 1.606 49 M HN 0.829 nan 8.290 nan 0.000 0.467 50 L N 6.390 127.630 121.223 0.029 0.000 2.513 50 L HA 0.292 4.632 4.340 0.000 0.000 0.272 50 L C 0.966 177.901 176.870 0.108 0.000 1.187 50 L CA 1.892 56.818 54.840 0.143 0.000 0.895 50 L CB 0.488 42.581 42.059 0.058 0.000 1.147 50 L HN 0.990 nan 8.230 nan 0.000 0.483 51 G N 3.063 111.940 108.800 0.127 0.000 2.194 51 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 51 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 51 G C 0.910 175.842 174.900 0.053 0.000 0.987 51 G CA 0.210 45.352 45.100 0.070 0.000 0.635 51 G HN 0.536 nan 8.290 nan 0.000 0.520 52 K N 0.520 120.963 120.400 0.071 0.000 2.374 52 K HA 0.268 4.588 4.320 0.000 0.000 0.196 52 K C 1.209 177.828 176.600 0.031 0.000 1.023 52 K CA 0.520 56.835 56.287 0.046 0.000 1.103 52 K CB 0.185 32.716 32.500 0.050 0.000 0.848 52 K HN 0.704 nan 8.250 nan 0.000 0.528 53 Q N 0.288 120.105 119.800 0.028 0.000 2.475 53 Q HA -0.214 4.126 4.340 0.000 0.000 0.280 53 Q C -0.019 175.960 176.000 -0.036 0.000 1.234 53 Q CA 0.782 56.573 55.803 -0.020 0.000 0.873 53 Q CB -1.594 27.121 28.738 -0.037 0.000 1.256 53 Q HN 0.422 nan 8.270 nan 0.000 0.475 54 E N -0.567 119.630 120.200 -0.005 0.000 2.435 54 E HA 0.044 4.394 4.350 0.000 0.000 0.195 54 E C 0.833 177.366 176.600 -0.112 0.000 1.029 54 E CA 0.919 57.314 56.400 -0.008 0.000 0.865 54 E CB 0.469 30.214 29.700 0.075 0.000 0.833 54 E HN 0.421 nan 8.360 nan 0.000 0.510 55 V N -1.364 118.408 119.914 -0.237 0.000 3.141 55 V HA 0.434 4.555 4.120 0.000 0.000 0.312 55 V C 0.171 176.007 176.094 -0.430 0.000 1.157 55 V CA -1.583 60.419 62.300 -0.497 0.000 1.041 55 V CB 1.396 32.704 31.823 -0.858 0.000 1.071 55 V HN 0.091 nan 8.190 nan 0.000 0.441 56 I N -1.136 119.086 120.570 -0.581 0.000 2.892 56 I HA 0.347 4.518 4.170 0.000 0.000 0.287 56 I C 1.709 177.682 176.117 -0.239 0.000 1.205 56 I CA -0.171 60.864 61.300 -0.442 0.000 1.409 56 I CB 0.289 37.965 38.000 -0.539 0.000 1.367 56 I HN 0.877 nan 8.210 nan 0.000 0.597 57 R N 3.405 123.787 120.500 -0.195 0.000 2.117 57 R HA -0.142 4.198 4.340 0.000 0.000 0.243 57 R C 2.098 178.418 176.300 0.034 0.000 1.143 57 R CA 2.038 58.046 56.100 -0.152 0.000 0.968 57 R CB -0.814 29.262 30.300 -0.374 0.000 0.863 57 R HN 1.040 nan 8.270 nan 0.000 0.444 58 G N -0.354 108.547 108.800 0.167 0.000 2.475 58 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 58 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 58 G C 0.701 175.743 174.900 0.236 0.000 1.125 58 G CA 0.797 46.080 45.100 0.304 0.000 0.755 58 G HN 0.396 nan 8.290 nan 0.000 0.565 59 W N 0.766 121.972 121.300 -0.157 0.000 2.441 59 W HA 0.186 4.847 4.660 0.000 0.000 0.302 59 W C 2.614 179.098 176.519 -0.058 0.000 1.191 59 W CA 0.720 57.938 57.345 -0.211 0.000 1.327 59 W CB -0.294 28.881 29.460 -0.476 0.000 1.128 59 W HN 0.140 nan 8.180 nan 0.000 0.522 60 E N 0.317 120.632 120.200 0.191 0.000 2.070 60 E HA -0.237 4.113 4.350 0.000 0.000 0.197 60 E C 1.767 178.462 176.600 0.160 0.000 1.004 60 E CA 1.810 58.319 56.400 0.181 0.000 0.805 60 E CB -0.311 29.441 29.700 0.085 0.000 0.744 60 E HN 0.497 nan 8.360 nan 0.000 0.451 61 E N -0.626 119.660 120.200 0.143 0.000 2.086 61 E HA -0.035 4.316 4.350 0.000 0.000 0.190 61 E C 2.101 178.775 176.600 0.123 0.000 0.975 61 E CA 0.648 57.133 56.400 0.140 0.000 0.813 61 E CB -0.064 29.751 29.700 0.190 0.000 0.768 61 E HN 0.250 nan 8.360 nan 0.000 0.457 62 G N 0.750 109.616 108.800 0.111 0.000 2.394 62 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 62 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 62 G C 1.689 176.615 174.900 0.043 0.000 1.176 62 G CA 0.423 45.559 45.100 0.060 0.000 0.786 62 G HN 0.098 nan 8.290 nan 0.000 0.533 63 V N 1.656 121.594 119.914 0.040 0.000 2.594 63 V HA -0.089 4.031 4.120 0.000 0.000 0.253 63 V C 3.221 179.379 176.094 0.108 0.000 1.069 63 V CA 1.676 64.009 62.300 0.056 0.000 1.082 63 V CB -0.594 31.322 31.823 0.155 0.000 0.680 63 V HN 0.451 nan 8.190 nan 0.000 0.469 64 A N -0.728 122.172 122.820 0.132 0.000 2.121 64 A HA -0.201 4.119 4.320 0.000 0.000 0.218 64 A C 2.019 179.715 177.584 0.187 0.000 1.154 64 A CA 1.261 53.383 52.037 0.142 0.000 0.679 64 A CB -0.311 18.758 19.000 0.114 0.000 0.795 64 A HN 0.658 nan 8.150 nan 0.000 0.458 65 Q N -1.095 118.808 119.800 0.171 0.000 2.280 65 Q HA 0.326 4.666 4.340 0.000 0.000 0.201 65 Q C -0.171 176.024 176.000 0.325 0.000 0.890 65 Q CA -0.154 55.778 55.803 0.216 0.000 0.947 65 Q CB 0.300 29.107 28.738 0.114 0.000 1.081 65 Q HN 0.634 nan 8.270 nan 0.000 0.502 66 M N 0.527 120.259 119.600 0.220 0.000 2.478 66 M HA 0.282 4.762 4.480 0.000 0.000 0.327 66 M C -0.047 176.168 176.300 -0.142 0.000 1.187 66 M CA -0.584 54.755 55.300 0.066 0.000 1.022 66 M CB 1.896 34.496 32.600 0.000 0.000 1.629 66 M HN -0.065 nan 8.290 nan 0.000 0.461 67 S N 0.506 115.985 115.700 -0.369 0.000 2.638 67 S HA 0.622 5.092 4.470 0.000 0.000 0.298 67 S C -0.307 174.112 174.600 -0.302 0.000 1.111 67 S CA -1.075 56.744 58.200 -0.635 0.000 1.027 67 S CB 1.239 63.936 63.200 -0.838 0.000 1.064 67 S HN 0.461 nan 8.310 nan 0.000 0.525 68 V N 2.264 122.023 119.914 -0.258 0.000 2.617 68 V HA 0.409 4.529 4.120 0.000 0.000 0.304 68 V C 1.679 177.702 176.094 -0.118 0.000 1.040 68 V CA 1.642 63.852 62.300 -0.150 0.000 1.149 68 V CB -0.335 31.415 31.823 -0.122 0.000 0.914 68 V HN 1.536 nan 8.190 nan 0.000 0.487 69 G N 3.214 111.967 108.800 -0.078 0.000 2.234 69 G HA2 -0.245 3.716 3.960 0.000 0.000 0.235 69 G HA3 -0.245 3.716 3.960 0.000 0.000 0.235 69 G C 0.321 175.194 174.900 -0.045 0.000 0.997 69 G CA 0.313 45.381 45.100 -0.053 0.000 0.623 69 G HN 0.757 nan 8.290 nan 0.000 0.514 70 Q N 0.575 120.337 119.800 -0.063 0.000 2.327 70 Q HA 0.534 4.874 4.340 0.000 0.000 0.254 70 Q C 0.276 176.262 176.000 -0.024 0.000 0.952 70 Q CA -0.413 55.362 55.803 -0.047 0.000 0.884 70 Q CB 0.448 29.147 28.738 -0.065 0.000 1.224 70 Q HN 0.473 nan 8.270 nan 0.000 0.422 71 R N 1.818 122.312 120.500 -0.011 0.000 2.494 71 R HA 0.742 5.082 4.340 0.000 0.000 0.305 71 R C -1.860 174.442 176.300 0.003 0.000 0.959 71 R CA -0.210 55.892 56.100 0.002 0.000 0.864 71 R CB 1.556 31.861 30.300 0.009 0.000 1.159 71 R HN 0.660 nan 8.270 nan 0.000 0.446 72 A N 3.556 126.379 122.820 0.005 0.000 2.587 72 A HA 0.413 4.733 4.320 0.000 0.000 0.293 72 A C -1.668 175.931 177.584 0.024 0.000 1.087 72 A CA -0.883 51.160 52.037 0.011 0.000 0.692 72 A CB 1.708 20.711 19.000 0.004 0.000 1.291 72 A HN 0.689 nan 8.150 nan 0.000 0.407 73 K N 1.640 122.061 120.400 0.035 0.000 2.240 73 K HA 0.671 4.992 4.320 0.000 0.000 0.271 73 K C -1.538 175.103 176.600 0.068 0.000 1.018 73 K CA -0.339 55.983 56.287 0.059 0.000 0.874 73 K CB 0.530 33.059 32.500 0.049 0.000 1.098 73 K HN 0.616 nan 8.250 nan 0.000 0.458 74 L N 4.024 125.314 121.223 0.111 0.000 2.305 74 L HA 0.344 4.684 4.340 0.000 0.000 0.284 74 L C -0.442 176.540 176.870 0.186 0.000 1.013 74 L CA -0.794 54.118 54.840 0.121 0.000 0.819 74 L CB 1.987 44.099 42.059 0.089 0.000 1.227 74 L HN 0.676 nan 8.230 nan 0.000 0.417 75 T N 4.707 119.340 114.554 0.132 0.000 2.758 75 T HA 0.611 4.961 4.350 0.000 0.000 0.285 75 T C -0.106 174.672 174.700 0.131 0.000 0.981 75 T CA -0.203 61.978 62.100 0.134 0.000 0.965 75 T CB 0.939 69.854 68.868 0.079 0.000 0.927 75 T HN 0.279 nan 8.240 nan 0.000 0.448 76 I N 2.996 123.680 120.570 0.191 0.000 2.436 76 I HA 0.326 4.496 4.170 0.000 0.000 0.289 76 I C 0.726 176.929 176.117 0.144 0.000 1.010 76 I CA -0.927 60.479 61.300 0.177 0.000 1.098 76 I CB 1.911 40.096 38.000 0.309 0.000 1.266 76 I HN 0.612 nan 8.210 nan 0.000 0.434 77 S N 6.518 122.258 115.700 0.067 0.000 2.585 77 S HA 0.269 4.739 4.470 0.000 0.000 0.273 77 S C -1.499 173.185 174.600 0.141 0.000 1.339 77 S CA -0.989 57.257 58.200 0.075 0.000 1.028 77 S CB 0.671 63.875 63.200 0.007 0.000 0.906 77 S HN 0.509 nan 8.310 nan 0.000 0.528 78 P HA -0.212 nan 4.420 nan 0.000 0.216 78 P C 0.962 178.343 177.300 0.135 0.000 1.150 78 P CA 1.635 64.819 63.100 0.141 0.000 0.843 78 P CB -0.236 31.547 31.700 0.138 0.000 0.787 79 D N -1.695 118.807 120.400 0.170 0.000 2.310 79 D HA -0.189 4.452 4.640 0.000 0.000 0.212 79 D C 1.009 177.453 176.300 0.241 0.000 0.965 79 D CA 0.931 55.043 54.000 0.187 0.000 0.879 79 D CB -0.845 40.080 40.800 0.210 0.000 0.921 79 D HN 0.223 nan 8.370 nan 0.000 0.510 80 Y N 0.181 120.482 120.300 0.002 0.000 2.507 80 Y HA 0.528 5.078 4.550 0.000 0.000 0.254 80 Y C 1.473 177.334 175.900 -0.064 0.000 1.171 80 Y CA -0.486 57.604 58.100 -0.018 0.000 1.238 80 Y CB 0.722 39.195 38.460 0.021 0.000 1.148 80 Y HN 0.157 nan 8.280 nan 0.000 0.525 81 A N -1.423 121.425 122.820 0.047 0.000 2.751 81 A HA 0.340 4.660 4.320 0.000 0.000 0.201 81 A C -0.190 177.173 177.584 -0.369 0.000 1.619 81 A CA -0.041 51.922 52.037 -0.123 0.000 1.607 81 A CB -0.159 18.924 19.000 0.139 0.000 1.580 81 A HN 0.102 nan 8.150 nan 0.000 0.499 82 Y N 1.039 121.347 120.300 0.014 0.000 2.636 82 Y HA 0.438 4.988 4.550 0.000 0.000 0.260 82 Y C 1.615 177.483 175.900 -0.053 0.000 1.177 82 Y CA 0.023 58.107 58.100 -0.026 0.000 1.209 82 Y CB -0.039 38.398 38.460 -0.037 0.000 1.166 82 Y HN 0.956 nan 8.280 nan 0.000 0.531 83 G N 1.429 110.256 108.800 0.045 0.000 2.578 83 G HA2 -0.354 3.606 3.960 0.000 0.000 0.284 83 G HA3 -0.354 3.606 3.960 0.000 0.000 0.284 83 G C 1.361 176.163 174.900 -0.164 0.000 1.283 83 G CA 0.433 45.520 45.100 -0.023 0.000 0.944 83 G HN 0.542 nan 8.290 nan 0.000 0.558 84 A N -1.667 120.999 122.820 -0.257 0.000 1.930 84 A HA 0.152 4.472 4.320 0.000 0.000 0.217 84 A C 2.717 180.104 177.584 -0.328 0.000 1.175 84 A CA 3.455 55.155 52.037 -0.561 0.000 0.627 84 A CB -1.009 17.826 19.000 -0.276 0.000 0.815 84 A HN 2.146 nan 8.150 nan 0.000 0.443 85 T N -3.536 110.924 114.554 -0.157 0.000 2.985 85 T HA 0.371 4.721 4.350 0.000 0.000 0.266 85 T C 1.557 176.203 174.700 -0.090 0.000 1.076 85 T CA 1.266 63.304 62.100 -0.104 0.000 1.135 85 T CB -0.765 68.060 68.868 -0.071 0.000 0.890 85 T HN 1.786 nan 8.240 nan 0.000 0.480 86 G N 1.554 110.324 108.800 -0.050 0.000 2.566 86 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 86 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 86 G C -0.147 174.725 174.900 -0.047 0.000 1.225 86 G CA 0.382 45.468 45.100 -0.023 0.000 0.966 86 G HN 1.072 nan 8.290 nan 0.000 0.560 87 H N 1.035 119.966 119.070 -0.231 0.000 2.808 87 H HA 0.537 5.093 4.556 0.000 0.000 0.268 87 H C -2.579 172.634 175.328 -0.192 0.000 1.306 87 H CA -1.388 54.516 56.048 -0.241 0.000 1.565 87 H CB 1.197 30.709 29.762 -0.417 0.000 1.632 87 H HN 0.400 nan 8.280 nan 0.000 0.525 88 P HA -0.061 nan 4.420 nan 0.000 0.259 88 P C 0.963 178.266 177.300 0.005 0.000 1.155 88 P CA 2.421 65.476 63.100 -0.074 0.000 0.759 88 P CB 0.531 32.167 31.700 -0.106 0.000 0.753 89 G N 2.410 111.206 108.800 -0.008 0.000 2.258 89 G HA2 -0.283 3.677 3.960 0.000 0.000 0.233 89 G HA3 -0.283 3.677 3.960 0.000 0.000 0.233 89 G C 0.696 175.586 174.900 -0.017 0.000 1.006 89 G CA 0.313 45.414 45.100 0.003 0.000 0.620 89 G HN 0.500 nan 8.290 nan 0.000 0.511 90 I N -0.436 120.108 120.570 -0.043 0.000 3.650 90 I HA 0.404 4.574 4.170 0.000 0.000 0.261 90 I C 0.540 176.493 176.117 -0.273 0.000 1.154 90 I CA 0.157 61.365 61.300 -0.153 0.000 1.418 90 I CB 0.493 38.336 38.000 -0.261 0.000 1.539 90 I HN 0.013 nan 8.210 nan 0.000 0.449 91 I N 2.558 122.939 120.570 -0.315 0.000 2.382 91 I HA 0.330 4.500 4.170 0.000 0.000 0.286 91 I C -2.496 173.506 176.117 -0.192 0.000 1.002 91 I CA -1.859 59.217 61.300 -0.374 0.000 1.135 91 I CB 1.592 39.231 38.000 -0.603 0.000 1.288 91 I HN -0.181 nan 8.210 nan 0.000 0.448 92 P HA 0.191 nan 4.420 nan 0.000 0.272 92 P C -2.518 174.751 177.300 -0.053 0.000 1.240 92 P CA -1.076 61.983 63.100 -0.067 0.000 0.791 92 P CB -0.149 31.529 31.700 -0.037 0.000 0.978 93 P HA -0.001 nan 4.420 nan 0.000 0.269 93 P C -0.254 177.048 177.300 0.003 0.000 1.209 93 P CA 0.583 63.634 63.100 -0.082 0.000 0.776 93 P CB -0.151 31.545 31.700 -0.007 0.000 0.876 94 H N -1.473 117.615 119.070 0.029 0.000 2.690 94 H HA -0.203 4.353 4.556 0.000 0.000 0.309 94 H C 0.144 175.495 175.328 0.039 0.000 1.138 94 H CA 0.679 56.749 56.048 0.037 0.000 1.142 94 H CB -1.742 28.036 29.762 0.026 0.000 1.410 94 H HN 0.509 nan 8.280 nan 0.000 0.409 95 A N 1.106 123.983 122.820 0.096 0.000 2.328 95 A HA 0.428 4.748 4.320 0.000 0.000 0.284 95 A C 0.731 178.380 177.584 0.108 0.000 1.160 95 A CA -0.124 51.961 52.037 0.079 0.000 0.818 95 A CB 0.639 19.649 19.000 0.017 0.000 1.087 95 A HN 0.243 nan 8.150 nan 0.000 0.504 96 T N 3.459 118.073 114.554 0.101 0.000 2.806 96 T HA 0.510 4.860 4.350 0.000 0.000 0.290 96 T C -0.084 174.695 174.700 0.131 0.000 0.966 96 T CA 0.138 62.308 62.100 0.116 0.000 1.060 96 T CB 0.047 68.967 68.868 0.088 0.000 0.927 96 T HN 0.439 nan 8.240 nan 0.000 0.485 97 L N 3.107 124.447 121.223 0.195 0.000 2.334 97 L HA 0.763 5.103 4.340 0.000 0.000 0.273 97 L C -0.602 176.389 176.870 0.201 0.000 1.013 97 L CA -1.217 53.752 54.840 0.215 0.000 0.816 97 L CB 1.850 44.137 42.059 0.381 0.000 1.278 97 L HN 0.280 nan 8.230 nan 0.000 0.431 98 V N 1.852 121.804 119.914 0.063 0.000 2.487 98 V HA 0.481 4.601 4.120 0.000 0.000 0.298 98 V C -0.873 175.188 176.094 -0.056 0.000 1.028 98 V CA -0.433 61.916 62.300 0.082 0.000 0.860 98 V CB 1.754 33.606 31.823 0.047 0.000 0.991 98 V HN 0.387 nan 8.190 nan 0.000 0.427 99 F N 2.175 122.203 119.950 0.131 0.000 2.520 99 F HA 0.492 5.019 4.527 0.000 0.000 0.322 99 F C 0.049 175.878 175.800 0.048 0.000 1.103 99 F CA -0.638 57.434 58.000 0.120 0.000 0.926 99 F CB 1.860 40.958 39.000 0.163 0.000 1.154 99 F HN 0.427 nan 8.300 nan 0.000 0.453 100 D N 3.417 123.948 120.400 0.218 0.000 2.373 100 D HA 0.437 5.077 4.640 0.000 0.000 0.227 100 D C -1.296 175.095 176.300 0.151 0.000 1.091 100 D CA -0.045 54.029 54.000 0.123 0.000 0.840 100 D CB 1.280 42.119 40.800 0.064 0.000 1.060 100 D HN 0.215 nan 8.370 nan 0.000 0.502 101 V N 4.009 123.968 119.914 0.076 0.000 2.540 101 V HA 0.378 4.498 4.120 0.000 0.000 0.302 101 V C -0.053 176.055 176.094 0.024 0.000 1.035 101 V CA -0.908 61.408 62.300 0.027 0.000 0.873 101 V CB 1.864 33.572 31.823 -0.192 0.000 0.992 101 V HN 0.505 nan 8.190 nan 0.000 0.428 102 E N 3.452 123.695 120.200 0.072 0.000 2.165 102 E HA 0.481 4.831 4.350 0.000 0.000 0.266 102 E C -1.445 175.186 176.600 0.050 0.000 0.889 102 E CA -0.900 55.535 56.400 0.058 0.000 0.756 102 E CB 1.816 31.570 29.700 0.090 0.000 1.131 102 E HN 0.582 nan 8.360 nan 0.000 0.411 103 L N 6.605 127.831 121.223 0.004 0.000 2.295 103 L HA 0.222 4.562 4.340 0.000 0.000 0.288 103 L C 0.042 176.902 176.870 -0.018 0.000 1.079 103 L CA 0.326 55.157 54.840 -0.015 0.000 0.830 103 L CB 0.431 42.460 42.059 -0.050 0.000 1.200 103 L HN 0.835 nan 8.230 nan 0.000 0.438 104 L N 4.567 125.786 121.223 -0.007 0.000 2.095 104 L HA 0.081 4.421 4.340 0.000 0.000 0.204 104 L C 0.738 177.588 176.870 -0.034 0.000 1.080 104 L CA 0.842 55.676 54.840 -0.010 0.000 0.759 104 L CB -0.414 41.643 42.059 -0.003 0.000 0.914 104 L HN 0.718 nan 8.230 nan 0.000 0.439 105 K N -1.148 119.221 120.400 -0.052 0.000 2.735 105 K HA 0.516 4.836 4.320 0.000 0.000 0.295 105 K C -1.564 174.985 176.600 -0.085 0.000 1.052 105 K CA -0.854 55.396 56.287 -0.062 0.000 0.853 105 K CB 1.349 33.819 32.500 -0.051 0.000 1.535 105 K HN -0.174 nan 8.250 nan 0.000 0.383 106 L N 0.945 122.119 121.223 -0.083 0.000 2.362 106 L HA 0.548 4.888 4.340 0.000 0.000 0.271 106 L C -0.497 176.324 176.870 -0.081 0.000 1.002 106 L CA -0.668 54.114 54.840 -0.097 0.000 0.818 106 L CB 2.074 44.083 42.059 -0.083 0.000 1.298 106 L HN 0.725 nan 8.230 nan 0.000 0.420 107 E N 0.000 120.144 120.200 -0.093 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.356 56.400 -0.074 0.000 0.976 107 E CB 0.000 29.654 29.700 -0.076 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440