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 2qbb_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.287 177.300 -0.022 0.000 1.155 1 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 1 P CB 0.000 31.685 31.700 -0.024 0.000 0.726 2 R N -0.906 119.583 120.500 -0.019 0.000 2.233 2 R HA 0.026 4.366 4.340 -0.000 0.000 0.355 2 R C -0.447 175.860 176.300 0.013 0.000 1.099 2 R CA 0.847 56.945 56.100 -0.004 0.000 0.867 2 R CB -2.326 27.966 30.300 -0.014 0.000 2.603 2 R HN 0.516 nan 8.270 nan 0.000 0.487 3 S N 2.111 117.823 115.700 0.019 0.000 2.568 3 S HA 0.841 5.311 4.470 -0.000 0.000 0.302 3 S C 0.533 175.154 174.600 0.036 0.000 1.082 3 S CA -0.807 57.407 58.200 0.023 0.000 1.009 3 S CB 2.125 65.333 63.200 0.014 0.000 1.069 3 S HN 0.498 nan 8.310 nan 0.000 0.500 4 L N 0.943 122.187 121.223 0.035 0.000 4.241 4 L HA 0.118 4.458 4.340 -0.000 0.000 0.426 4 L C 0.080 176.970 176.870 0.033 0.000 1.173 4 L CA -0.045 54.821 54.840 0.043 0.000 1.461 4 L CB -0.316 41.788 42.059 0.075 0.000 1.481 4 L HN 0.821 nan 8.230 nan 0.000 0.591 5 K N 0.372 120.786 120.400 0.023 0.000 2.081 5 K HA -0.232 4.088 4.320 -0.000 0.000 0.150 5 K C -0.395 176.218 176.600 0.021 0.000 0.905 5 K CA 1.765 58.062 56.287 0.018 0.000 0.333 5 K CB -0.936 31.572 32.500 0.013 0.000 0.733 5 K HN -0.056 nan 8.250 nan 0.000 0.766 6 K N 1.334 121.747 120.400 0.022 0.000 2.575 6 K HA 0.514 4.834 4.320 -0.000 0.000 0.236 6 K C -0.421 176.200 176.600 0.035 0.000 0.976 6 K CA 0.275 56.577 56.287 0.024 0.000 0.985 6 K CB 1.377 33.887 32.500 0.017 0.000 1.198 6 K HN 0.823 nan 8.250 nan 0.000 0.464 7 G N 3.509 112.339 108.800 0.049 0.000 2.927 7 G HA2 0.047 4.007 3.960 -0.000 0.000 0.233 7 G HA3 0.047 4.007 3.960 -0.000 0.000 0.233 7 G C -2.886 172.087 174.900 0.121 0.000 3.757 7 G CA -0.916 44.229 45.100 0.075 0.000 0.546 7 G HN 0.204 nan 8.290 nan 0.000 0.384 8 P HA 0.409 nan 4.420 nan 0.000 0.263 8 P C -0.509 176.960 177.300 0.283 0.000 1.195 8 P CA 0.110 63.296 63.100 0.144 0.000 0.762 8 P CB 0.315 32.023 31.700 0.013 0.000 0.799 9 F N 5.246 125.282 119.950 0.144 0.000 2.546 9 F HA 0.755 5.282 4.527 -0.000 0.000 0.320 9 F C -0.969 174.922 175.800 0.151 0.000 1.076 9 F CA -1.114 56.968 58.000 0.136 0.000 0.928 9 F CB 1.292 40.336 39.000 0.073 0.000 1.189 9 F HN 0.261 nan 8.300 nan 0.000 0.465 10 I N 0.778 120.692 120.570 -1.093 0.000 2.775 10 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 10 I C -1.497 174.011 176.117 -1.015 0.000 1.287 10 I CA -1.047 59.626 61.300 -1.045 0.000 1.029 10 I CB 1.991 39.706 38.000 -0.476 0.000 1.282 10 I HN 0.496 nan 8.210 nan 0.000 0.426 11 D N 3.153 123.104 120.400 -0.749 0.000 2.419 11 D HA 0.111 4.751 4.640 -0.000 0.000 0.236 11 D C 1.157 177.197 176.300 -0.434 0.000 1.165 11 D CA -0.000 53.720 54.000 -0.466 0.000 0.882 11 D CB 1.194 41.702 40.800 -0.487 0.000 1.201 11 D HN 0.565 nan 8.370 nan 0.000 0.443 12 L N 1.531 122.512 121.223 -0.404 0.000 2.042 12 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 12 L C 2.054 178.837 176.870 -0.146 0.000 1.076 12 L CA 1.316 56.029 54.840 -0.213 0.000 0.749 12 L CB -0.305 41.701 42.059 -0.089 0.000 0.893 12 L HN 0.566 nan 8.230 nan 0.000 0.432 13 H N 0.431 119.503 119.070 0.003 0.000 2.371 13 H HA -0.296 4.260 4.556 -0.000 0.000 0.292 13 H C 2.243 177.555 175.328 -0.027 0.000 1.066 13 H CA 2.167 58.224 56.048 0.015 0.000 1.153 13 H CB -1.437 28.368 29.762 0.072 0.000 1.375 13 H HN 0.432 nan 8.280 nan 0.000 0.558 14 L N -0.171 121.087 121.223 0.057 0.000 2.013 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 14 L C 2.824 179.615 176.870 -0.131 0.000 1.073 14 L CA 1.807 56.618 54.840 -0.048 0.000 0.753 14 L CB -1.192 40.808 42.059 -0.097 0.000 0.890 14 L HN 0.147 nan 8.230 nan 0.000 0.432 15 L N -0.248 120.853 121.223 -0.202 0.000 2.089 15 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 15 L C 2.568 179.357 176.870 -0.134 0.000 1.079 15 L CA 1.742 56.441 54.840 -0.236 0.000 0.758 15 L CB -0.325 41.601 42.059 -0.222 0.000 0.891 15 L HN 0.297 nan 8.230 nan 0.000 0.433 16 K N -0.427 119.929 120.400 -0.072 0.000 2.262 16 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 16 K C 2.029 178.613 176.600 -0.027 0.000 1.049 16 K CA 0.745 57.011 56.287 -0.035 0.000 0.979 16 K CB 0.095 32.595 32.500 -0.001 0.000 0.773 16 K HN 0.421 nan 8.250 nan 0.000 0.474 17 K N 0.576 120.962 120.400 -0.023 0.000 2.044 17 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 17 K C 2.051 178.626 176.600 -0.043 0.000 1.045 17 K CA 0.588 56.863 56.287 -0.020 0.000 0.951 17 K CB -0.346 32.154 32.500 -0.000 0.000 0.738 17 K HN -0.123 nan 8.250 nan 0.000 0.443 18 V N 2.106 121.980 119.914 -0.067 0.000 2.407 18 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 18 V C 2.213 178.268 176.094 -0.065 0.000 1.055 18 V CA 2.209 64.464 62.300 -0.075 0.000 1.049 18 V CB -0.146 31.612 31.823 -0.110 0.000 0.662 18 V HN 0.323 nan 8.190 nan 0.000 0.455 19 E N 0.236 120.394 120.200 -0.071 0.000 2.106 19 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 19 E C 2.267 178.847 176.600 -0.034 0.000 0.984 19 E CA 1.397 57.767 56.400 -0.050 0.000 0.806 19 E CB -0.420 29.248 29.700 -0.053 0.000 0.750 19 E HN 0.435 nan 8.360 nan 0.000 0.458 20 K N 0.296 120.676 120.400 -0.033 0.000 2.057 20 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 20 K C 1.922 178.506 176.600 -0.027 0.000 1.050 20 K CA 1.191 57.464 56.287 -0.024 0.000 0.935 20 K CB -0.435 32.053 32.500 -0.020 0.000 0.715 20 K HN 0.189 nan 8.250 nan 0.000 0.439 21 A N 0.869 123.669 122.820 -0.033 0.000 1.978 21 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 21 A C 2.361 179.924 177.584 -0.034 0.000 1.170 21 A CA 1.718 53.733 52.037 -0.037 0.000 0.636 21 A CB -0.609 18.364 19.000 -0.046 0.000 0.810 21 A HN 0.131 nan 8.150 nan 0.000 0.448 22 V N 0.962 120.858 119.914 -0.030 0.000 2.252 22 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 22 V C 2.597 178.678 176.094 -0.020 0.000 1.056 22 V CA 2.654 64.940 62.300 -0.024 0.000 1.022 22 V CB -1.131 30.682 31.823 -0.017 0.000 0.641 22 V HN 0.917 nan 8.190 nan 0.000 0.445 23 E N 1.853 122.042 120.200 -0.018 0.000 2.033 23 E HA -0.151 4.199 4.350 -0.000 0.000 0.189 23 E C 2.141 178.730 176.600 -0.017 0.000 0.979 23 E CA 1.471 57.861 56.400 -0.015 0.000 0.802 23 E CB -0.997 28.695 29.700 -0.013 0.000 0.763 23 E HN 0.598 nan 8.360 nan 0.000 0.449 24 S N 0.213 115.901 115.700 -0.019 0.000 2.402 24 S HA 0.042 4.512 4.470 -0.000 0.000 0.233 24 S C 1.275 175.861 174.600 -0.024 0.000 1.030 24 S CA 0.501 58.688 58.200 -0.020 0.000 1.003 24 S CB -1.109 62.078 63.200 -0.022 0.000 0.813 24 S HN 0.926 nan 8.310 nan 0.000 0.477 25 G N 0.417 109.201 108.800 -0.027 0.000 2.570 25 G HA2 0.058 4.018 3.960 -0.000 0.000 0.686 25 G HA3 0.058 4.018 3.960 -0.000 0.000 0.686 25 G C -1.713 173.163 174.900 -0.041 0.000 1.257 25 G CA -0.563 44.518 45.100 -0.031 0.000 0.846 25 G HN 0.267 nan 8.290 nan 0.000 0.627 26 D N 1.488 121.859 120.400 -0.048 0.000 2.401 26 D HA 0.454 5.094 4.640 -0.000 0.000 0.254 26 D C 1.095 177.357 176.300 -0.063 0.000 1.192 26 D CA 0.913 54.874 54.000 -0.064 0.000 0.885 26 D CB 0.767 41.523 40.800 -0.073 0.000 1.147 26 D HN 0.745 nan 8.370 nan 0.000 0.478 27 K N 1.178 121.537 120.400 -0.070 0.000 1.707 27 K HA 0.323 4.643 4.320 -0.000 0.000 0.288 27 K C -0.292 176.264 176.600 -0.074 0.000 0.837 27 K CA -1.016 55.233 56.287 -0.063 0.000 0.495 27 K CB 0.254 32.725 32.500 -0.048 0.000 2.907 27 K HN 0.090 nan 8.250 nan 0.000 1.026 28 K N 2.238 122.601 120.400 -0.062 0.000 2.397 28 K HA 0.163 4.483 4.320 -0.000 0.000 0.265 28 K C -2.192 174.361 176.600 -0.078 0.000 0.982 28 K CA -0.825 55.423 56.287 -0.066 0.000 0.931 28 K CB -0.299 32.168 32.500 -0.055 0.000 0.943 28 K HN 0.358 nan 8.250 nan 0.000 0.501 29 P HA 0.092 nan 4.420 nan 0.000 0.274 29 P C -0.402 176.849 177.300 -0.082 0.000 1.264 29 P CA -0.293 62.755 63.100 -0.087 0.000 0.795 29 P CB 0.420 32.072 31.700 -0.079 0.000 1.064 30 L N 0.487 121.664 121.223 -0.078 0.000 2.297 30 L HA 0.380 4.720 4.340 -0.000 0.000 0.277 30 L C 0.947 177.756 176.870 -0.101 0.000 1.040 30 L CA -0.818 53.979 54.840 -0.072 0.000 0.867 30 L CB 0.486 42.515 42.059 -0.049 0.000 1.244 30 L HN 0.267 nan 8.230 nan 0.000 0.433 31 R N 2.717 123.122 120.500 -0.158 0.000 2.446 31 R HA 0.263 4.603 4.340 -0.000 0.000 0.325 31 R C -0.483 175.631 176.300 -0.311 0.000 0.997 31 R CA 0.490 56.398 56.100 -0.321 0.000 1.010 31 R CB 0.055 30.124 30.300 -0.386 0.000 0.946 31 R HN 0.692 nan 8.270 nan 0.000 0.422 32 T N 0.276 114.611 114.554 -0.365 0.000 2.802 32 T HA 0.299 4.649 4.350 -0.000 0.000 0.311 32 T C -0.044 174.432 174.700 -0.374 0.000 1.405 32 T CA -0.903 61.035 62.100 -0.270 0.000 1.016 32 T CB 0.783 69.694 68.868 0.071 0.000 1.352 32 T HN 0.623 nan 8.240 nan 0.000 0.498 33 W N 0.668 122.035 121.300 0.111 0.000 2.870 33 W HA 0.167 4.827 4.660 0.000 0.000 0.358 33 W C 1.112 177.684 176.519 0.089 0.000 1.043 33 W CA -0.324 57.050 57.345 0.049 0.000 1.692 33 W CB 0.209 29.636 29.460 -0.055 0.000 1.100 33 W HN 0.801 nan 8.180 nan 0.000 0.557 34 S N 1.363 117.268 115.700 0.341 0.000 3.305 34 S HA -0.035 4.435 4.470 -0.000 0.000 0.248 34 S C 1.457 176.137 174.600 0.132 0.000 1.288 34 S CA -0.157 58.182 58.200 0.232 0.000 1.249 34 S CB -0.739 62.582 63.200 0.201 0.000 1.116 34 S HN 0.419 nan 8.310 nan 0.000 0.465 35 R N 2.278 122.865 120.500 0.145 0.000 2.148 35 R HA -0.104 4.236 4.340 -0.000 0.000 0.227 35 R C 2.007 178.376 176.300 0.115 0.000 1.103 35 R CA 1.134 57.306 56.100 0.121 0.000 0.983 35 R CB -0.629 29.744 30.300 0.121 0.000 0.874 35 R HN 0.620 nan 8.270 nan 0.000 0.451 36 R N 1.128 121.700 120.500 0.120 0.000 2.357 36 R HA 0.128 4.468 4.340 -0.000 0.000 0.202 36 R C -0.089 176.268 176.300 0.095 0.000 1.047 36 R CA 0.504 56.679 56.100 0.125 0.000 1.034 36 R CB -0.059 30.338 30.300 0.161 0.000 0.875 36 R HN 0.052 nan 8.270 nan 0.000 0.473 37 S N 0.663 116.376 115.700 0.022 0.000 2.655 37 S HA 0.229 4.699 4.470 -0.000 0.000 0.265 37 S C 0.010 174.641 174.600 0.053 0.000 1.240 37 S CA -0.470 57.677 58.200 -0.087 0.000 0.986 37 S CB 1.539 64.633 63.200 -0.177 0.000 0.985 37 S HN 0.218 nan 8.310 nan 0.000 0.562 38 T N 1.355 115.971 114.554 0.104 0.000 2.902 38 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 38 T C 0.113 175.005 174.700 0.320 0.000 1.009 38 T CA -0.522 61.705 62.100 0.211 0.000 1.051 38 T CB 0.513 69.498 68.868 0.196 0.000 0.999 38 T HN 0.368 nan 8.240 nan 0.000 0.474 39 I N 2.352 123.070 120.570 0.247 0.000 2.441 39 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 39 I C -0.468 175.808 176.117 0.266 0.000 1.049 39 I CA -0.258 61.179 61.300 0.229 0.000 1.381 39 I CB 0.332 38.381 38.000 0.082 0.000 1.409 39 I HN 0.417 nan 8.210 nan 0.000 0.523 40 F N 6.952 126.881 119.950 -0.035 0.000 2.497 40 F HA 0.411 4.938 4.527 -0.000 0.000 0.331 40 F C -1.302 174.472 175.800 -0.043 0.000 1.060 40 F CA -2.149 55.831 58.000 -0.033 0.000 0.989 40 F CB 0.554 39.535 39.000 -0.031 0.000 1.245 40 F HN 0.305 nan 8.300 nan 0.000 0.486 41 P HA -0.153 nan 4.420 nan 0.000 0.217 41 P C 0.604 177.933 177.300 0.048 0.000 1.151 41 P CA 1.872 64.994 63.100 0.037 0.000 0.828 41 P CB -0.200 31.505 31.700 0.008 0.000 0.788 42 N N -0.236 118.517 118.700 0.087 0.000 2.453 42 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 42 N C 1.791 177.312 175.510 0.018 0.000 1.041 42 N CA 0.739 53.816 53.050 0.045 0.000 0.900 42 N CB -0.694 37.822 38.487 0.048 0.000 0.961 42 N HN 0.132 nan 8.380 nan 0.000 0.443 43 M N 0.366 119.987 119.600 0.034 0.000 2.419 43 M HA 0.115 4.595 4.480 -0.000 0.000 0.264 43 M C 1.003 177.282 176.300 -0.034 0.000 1.082 43 M CA 0.191 55.488 55.300 -0.005 0.000 1.119 43 M CB -0.079 32.530 32.600 0.015 0.000 1.398 43 M HN 0.190 nan 8.290 nan 0.000 0.453 44 I N 1.798 122.352 120.570 -0.027 0.000 2.919 44 I HA -0.132 4.038 4.170 -0.000 0.000 0.303 44 I C 1.297 177.380 176.117 -0.057 0.000 1.221 44 I CA 1.388 62.661 61.300 -0.045 0.000 1.444 44 I CB 0.457 38.437 38.000 -0.034 0.000 1.331 44 I HN 0.670 nan 8.210 nan 0.000 0.572 45 G N 5.827 114.583 108.800 -0.073 0.000 2.212 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.266 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.266 45 G C 0.189 175.002 174.900 -0.146 0.000 0.978 45 G CA 0.168 45.210 45.100 -0.097 0.000 0.632 45 G HN 0.438 nan 8.290 nan 0.000 0.537 46 L N 0.758 121.901 121.223 -0.134 0.000 2.431 46 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 46 L C 0.814 177.565 176.870 -0.199 0.000 1.098 46 L CA 0.212 54.965 54.840 -0.145 0.000 0.800 46 L CB 0.981 42.982 42.059 -0.096 0.000 1.210 46 L HN 0.181 nan 8.230 nan 0.000 0.465 47 T N 1.631 116.077 114.554 -0.181 0.000 2.829 47 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 47 T C -0.190 174.446 174.700 -0.107 0.000 0.999 47 T CA -0.338 61.652 62.100 -0.185 0.000 0.983 47 T CB 1.775 70.524 68.868 -0.198 0.000 0.968 47 T HN 0.301 nan 8.240 nan 0.000 0.446 48 I N 1.576 122.101 120.570 -0.074 0.000 2.548 48 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 48 I C 0.036 176.136 176.117 -0.029 0.000 1.103 48 I CA -1.248 60.022 61.300 -0.050 0.000 1.049 48 I CB 1.827 39.807 38.000 -0.033 0.000 1.232 48 I HN 0.757 nan 8.210 nan 0.000 0.429 49 A N 6.760 129.549 122.820 -0.051 0.000 2.666 49 A HA 0.487 4.807 4.320 -0.000 0.000 0.301 49 A C -0.057 177.548 177.584 0.036 0.000 1.470 49 A CA -0.214 51.805 52.037 -0.031 0.000 1.159 49 A CB -0.450 18.460 19.000 -0.150 0.000 1.116 49 A HN 0.470 nan 8.150 nan 0.000 0.548 50 V N 5.093 125.026 119.914 0.032 0.000 2.408 50 V HA 0.088 4.208 4.120 -0.000 0.000 0.267 50 V C 0.871 176.906 176.094 -0.098 0.000 1.047 50 V CA -0.545 61.749 62.300 -0.010 0.000 0.937 50 V CB 0.453 32.294 31.823 0.030 0.000 0.999 50 V HN 0.873 nan 8.190 nan 0.000 0.472 51 H N 6.282 125.051 119.070 -0.502 0.000 2.707 51 H HA 0.146 4.702 4.556 -0.000 0.000 0.359 51 H C 0.580 175.762 175.328 -0.243 0.000 1.113 51 H CA 0.691 56.311 56.048 -0.714 0.000 1.422 51 H CB 1.302 30.289 29.762 -1.290 0.000 1.443 51 H HN 0.830 nan 8.280 nan 0.000 0.591 52 N N 2.174 120.564 118.700 -0.517 0.000 2.594 52 N HA 0.082 4.822 4.740 -0.000 0.000 0.237 52 N C 1.031 176.474 175.510 -0.112 0.000 1.057 52 N CA 0.707 53.653 53.050 -0.173 0.000 0.883 52 N CB 0.737 39.138 38.487 -0.144 0.000 1.538 52 N HN 0.604 nan 8.380 nan 0.000 0.451 53 G N 0.345 108.917 108.800 -0.379 0.000 3.855 53 G HA2 0.143 4.103 3.960 -0.000 0.000 0.212 53 G HA3 0.143 4.103 3.960 -0.000 0.000 0.212 53 G C 1.297 176.176 174.900 -0.034 0.000 1.544 53 G CA 0.047 45.137 45.100 -0.017 0.000 0.913 53 G HN 0.211 nan 8.290 nan 0.000 0.691 54 R N -0.225 120.180 120.500 -0.157 0.000 2.051 54 R HA 0.411 4.751 4.340 -0.000 0.000 0.218 54 R C 0.652 176.922 176.300 -0.050 0.000 1.188 54 R CA 0.729 56.809 56.100 -0.034 0.000 0.992 54 R CB -0.158 30.128 30.300 -0.023 0.000 0.883 54 R HN 0.252 nan 8.270 nan 0.000 0.444 55 Q N 0.161 119.853 119.800 -0.180 0.000 2.668 55 Q HA 0.333 4.673 4.340 -0.000 0.000 0.298 55 Q C -0.770 175.097 176.000 -0.221 0.000 1.071 55 Q CA -0.777 54.999 55.803 -0.045 0.000 0.789 55 Q CB 0.878 29.645 28.738 0.048 0.000 1.497 55 Q HN 0.174 nan 8.270 nan 0.000 0.460 56 H N -0.377 118.603 119.070 -0.150 0.000 2.509 56 H HA 0.583 5.139 4.556 -0.000 0.000 0.360 56 H C 0.059 175.322 175.328 -0.108 0.000 1.398 56 H CA -0.501 55.451 56.048 -0.161 0.000 1.429 56 H CB 0.735 30.392 29.762 -0.176 0.000 1.611 56 H HN 0.398 nan 8.280 nan 0.000 0.606 57 V N -1.824 118.122 119.914 0.054 0.000 3.012 57 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 57 V C -2.873 173.256 176.094 0.058 0.000 1.166 57 V CA -2.346 59.977 62.300 0.040 0.000 0.974 57 V CB 2.337 34.174 31.823 0.022 0.000 1.040 57 V HN 0.642 nan 8.190 nan 0.000 0.428 58 P HA 0.459 nan 4.420 nan 0.000 0.274 58 P C -0.706 176.691 177.300 0.162 0.000 1.237 58 P CA -0.049 63.118 63.100 0.112 0.000 0.793 58 P CB 1.663 33.464 31.700 0.168 0.000 0.977 59 V N -1.954 118.064 119.914 0.174 0.000 2.851 59 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 59 V C -1.242 174.989 176.094 0.228 0.000 1.129 59 V CA -0.801 61.617 62.300 0.197 0.000 0.932 59 V CB 1.716 33.577 31.823 0.063 0.000 1.024 59 V HN 0.171 nan 8.190 nan 0.000 0.426 60 F N 3.451 123.352 119.950 -0.081 0.000 2.318 60 F HA 0.513 5.040 4.527 -0.000 0.000 0.356 60 F C 0.571 176.292 175.800 -0.131 0.000 1.109 60 F CA -1.185 56.765 58.000 -0.084 0.000 1.234 60 F CB 1.237 40.202 39.000 -0.059 0.000 1.545 60 F HN 0.446 nan 8.300 nan 0.000 0.534 61 V N 2.440 122.328 119.914 -0.044 0.000 2.479 61 V HA -0.052 4.068 4.120 -0.000 0.000 0.284 61 V C 0.728 176.777 176.094 -0.075 0.000 0.981 61 V CA 0.431 62.667 62.300 -0.106 0.000 1.139 61 V CB -1.152 30.615 31.823 -0.093 0.000 0.947 61 V HN 0.628 nan 8.190 nan 0.000 0.468 62 T N 3.041 117.534 114.554 -0.101 0.000 2.910 62 T HA 0.226 4.575 4.350 -0.000 0.000 0.279 62 T C 0.939 175.591 174.700 -0.081 0.000 0.989 62 T CA -0.307 61.755 62.100 -0.062 0.000 0.968 62 T CB 1.558 70.399 68.868 -0.045 0.000 1.135 62 T HN 0.699 nan 8.240 nan 0.000 0.562 63 D N 1.008 121.375 120.400 -0.055 0.000 2.157 63 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 63 D C 1.905 178.155 176.300 -0.083 0.000 0.995 63 D CA 1.967 55.934 54.000 -0.056 0.000 0.860 63 D CB -0.223 40.556 40.800 -0.036 0.000 1.016 63 D HN 0.673 nan 8.370 nan 0.000 0.452 64 E N 0.361 120.514 120.200 -0.078 0.000 2.187 64 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 64 E C 1.447 177.915 176.600 -0.220 0.000 1.004 64 E CA 0.663 56.999 56.400 -0.107 0.000 0.813 64 E CB -0.887 28.777 29.700 -0.059 0.000 0.736 64 E HN 0.417 nan 8.360 nan 0.000 0.468 65 M N 1.823 121.292 119.600 -0.219 0.000 3.442 65 M HA 0.112 4.592 4.480 -0.000 0.000 0.232 65 M C -0.279 175.860 176.300 -0.268 0.000 1.508 65 M CA -0.012 55.087 55.300 -0.336 0.000 1.647 65 M CB -0.126 32.213 32.600 -0.434 0.000 1.126 65 M HN 0.155 nan 8.290 nan 0.000 0.557 66 V N -0.173 119.601 119.914 -0.235 0.000 4.178 66 V HA 0.386 4.506 4.120 -0.000 0.000 0.173 66 V C 1.805 177.874 176.094 -0.041 0.000 1.265 66 V CA 0.734 62.966 62.300 -0.112 0.000 1.269 66 V CB -1.212 30.547 31.823 -0.106 0.000 1.466 66 V HN 0.477 nan 8.190 nan 0.000 0.573 67 G N 0.292 109.069 108.800 -0.039 0.000 2.568 67 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.220 67 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.220 67 G C 0.625 175.669 174.900 0.240 0.000 1.104 67 G CA 0.990 46.126 45.100 0.059 0.000 0.738 67 G HN 0.771 nan 8.290 nan 0.000 0.574 68 H N -0.357 118.789 119.070 0.125 0.000 2.544 68 H HA 0.278 4.834 4.556 -0.000 0.000 0.365 68 H C 0.049 175.506 175.328 0.215 0.000 1.268 68 H CA -0.908 55.261 56.048 0.202 0.000 1.400 68 H CB 0.803 30.812 29.762 0.412 0.000 1.538 68 H HN -0.097 nan 8.280 nan 0.000 0.597 69 K N 1.775 122.363 120.400 0.313 0.000 2.249 69 K HA -0.014 4.306 4.320 -0.000 0.000 0.280 69 K C 0.859 177.654 176.600 0.325 0.000 1.033 69 K CA -0.200 56.228 56.287 0.235 0.000 0.946 69 K CB 1.472 34.055 32.500 0.138 0.000 1.005 69 K HN 0.376 nan 8.250 nan 0.000 0.469 70 L N 3.401 124.776 121.223 0.252 0.000 2.261 70 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 70 L C 1.661 178.691 176.870 0.266 0.000 1.114 70 L CA 2.085 57.077 54.840 0.252 0.000 0.777 70 L CB -0.483 41.658 42.059 0.137 0.000 0.910 70 L HN 0.862 nan 8.230 nan 0.000 0.440 71 G N -0.479 108.437 108.800 0.193 0.000 2.408 71 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 71 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 71 G C 1.275 176.231 174.900 0.093 0.000 1.156 71 G CA 0.519 45.701 45.100 0.136 0.000 0.793 71 G HN 0.697 nan 8.290 nan 0.000 0.535 72 E N -0.323 119.897 120.200 0.034 0.000 2.401 72 E HA -0.062 4.288 4.350 -0.000 0.000 0.199 72 E C 0.337 176.748 176.600 -0.315 0.000 1.023 72 E CA 0.336 56.629 56.400 -0.177 0.000 0.859 72 E CB -0.347 29.159 29.700 -0.325 0.000 0.780 72 E HN 0.448 nan 8.360 nan 0.000 0.523 73 F N 1.530 121.515 119.950 0.060 0.000 2.883 73 F HA 0.496 5.023 4.527 -0.000 0.000 0.312 73 F C 0.051 175.875 175.800 0.039 0.000 1.246 73 F CA -0.405 57.628 58.000 0.056 0.000 1.238 73 F CB 1.218 40.262 39.000 0.072 0.000 1.195 73 F HN 0.058 nan 8.300 nan 0.000 0.526 74 A N 1.488 124.375 122.820 0.112 0.000 2.480 74 A HA 0.387 4.707 4.320 -0.000 0.000 0.302 74 A C -2.808 174.793 177.584 0.028 0.000 1.151 74 A CA -1.026 51.055 52.037 0.073 0.000 0.907 74 A CB 0.127 19.171 19.000 0.073 0.000 1.487 74 A HN 0.040 nan 8.150 nan 0.000 0.396 75 P HA 0.235 nan 4.420 nan 0.000 0.266 75 P C 0.385 177.688 177.300 0.004 0.000 1.195 75 P CA 0.428 63.532 63.100 0.007 0.000 0.768 75 P CB 1.178 32.884 31.700 0.011 0.000 0.838 76 T N 0.821 115.379 114.554 0.006 0.000 3.071 76 T HA 0.053 4.403 4.350 -0.000 0.000 0.239 76 T C 0.930 175.637 174.700 0.012 0.000 0.997 76 T CA 0.035 62.138 62.100 0.005 0.000 1.134 76 T CB -0.024 68.855 68.868 0.018 0.000 0.928 76 T HN 0.498 nan 8.240 nan 0.000 0.453 77 R N 1.996 122.508 120.500 0.020 0.000 2.679 77 R HA 0.478 4.818 4.340 -0.000 0.000 0.269 77 R C -0.917 175.412 176.300 0.049 0.000 1.076 77 R CA 0.032 56.151 56.100 0.032 0.000 1.160 77 R CB -0.241 30.075 30.300 0.027 0.000 1.054 77 R HN -0.046 nan 8.270 nan 0.000 0.507 78 T N 2.206 116.798 114.554 0.064 0.000 2.833 78 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 78 T C -1.577 173.204 174.700 0.136 0.000 1.015 78 T CA -0.473 61.671 62.100 0.074 0.000 0.963 78 T CB 0.309 69.201 68.868 0.040 0.000 0.955 78 T HN 0.501 nan 8.240 nan 0.000 0.449 79 Y N 5.025 125.322 120.300 -0.004 0.000 2.328 79 Y HA 0.580 5.130 4.550 -0.000 0.000 0.336 79 Y C 0.451 176.349 175.900 -0.004 0.000 0.960 79 Y CA -1.064 57.034 58.100 -0.004 0.000 1.134 79 Y CB 0.449 38.906 38.460 -0.005 0.000 1.166 79 Y HN 0.611 nan 8.280 nan 0.000 0.464 80 R N 0.000 120.227 120.500 -0.455 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.822 56.100 -0.464 0.000 0.921 80 R CB 0.000 29.809 30.300 -0.818 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535