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 2zbc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASAIVLINTD AGGEDEVFER LKSXSEVTEV HVVYGVYDIV VKVEADSXDK DATA SEQUENCE LKDFVTNTIR KLPKVRSTLT XIIVEGKSLV K 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 S N -0.057 115.638 115.700 -0.009 0.000 2.526 3 S HA 0.973 5.443 4.470 0.000 0.000 0.293 3 S C -0.200 174.402 174.600 0.002 0.000 1.092 3 S CA 0.010 58.206 58.200 -0.008 0.000 0.980 3 S CB 1.816 65.011 63.200 -0.008 0.000 1.048 3 S HN 2.252 nan 8.310 nan 0.000 0.483 4 A N 2.004 124.828 122.820 0.007 0.000 2.612 4 A HA 0.760 5.080 4.320 0.000 0.000 0.293 4 A C -1.908 175.685 177.584 0.015 0.000 1.075 4 A CA -0.622 51.422 52.037 0.012 0.000 0.680 4 A CB 0.941 19.953 19.000 0.020 0.000 1.279 4 A HN 0.622 nan 8.150 nan 0.000 0.411 5 I N 1.648 122.222 120.570 0.006 0.000 2.378 5 I HA 0.461 4.631 4.170 0.000 0.000 0.291 5 I C -0.595 175.514 176.117 -0.013 0.000 0.992 5 I CA -0.592 60.711 61.300 0.004 0.000 1.154 5 I CB 1.237 39.235 38.000 -0.004 0.000 1.315 5 I HN 0.326 nan 8.210 nan 0.000 0.448 6 V N 7.212 127.124 119.914 -0.004 0.000 2.417 6 V HA 0.427 4.548 4.120 0.000 0.000 0.291 6 V C 0.128 176.192 176.094 -0.051 0.000 1.024 6 V CA -0.670 61.617 62.300 -0.022 0.000 0.861 6 V CB 2.024 33.853 31.823 0.009 0.000 0.985 6 V HN 0.422 nan 8.190 nan 0.000 0.436 7 L N 6.256 127.405 121.223 -0.123 0.000 2.264 7 L HA 0.583 4.923 4.340 0.000 0.000 0.289 7 L C -0.439 176.402 176.870 -0.048 0.000 1.044 7 L CA -0.120 54.606 54.840 -0.189 0.000 0.807 7 L CB 1.032 42.711 42.059 -0.633 0.000 1.192 7 L HN 0.466 nan 8.230 nan 0.000 0.425 8 I N 3.439 124.031 120.570 0.037 0.000 2.441 8 I HA 0.334 4.504 4.170 0.000 0.000 0.295 8 I C -0.211 175.977 176.117 0.120 0.000 0.994 8 I CA -0.493 60.846 61.300 0.064 0.000 1.144 8 I CB 1.762 39.786 38.000 0.040 0.000 1.314 8 I HN 0.612 nan 8.210 nan 0.000 0.445 9 N N 3.708 122.473 118.700 0.107 0.000 2.362 9 N HA 0.437 5.178 4.740 0.000 0.000 0.298 9 N C -0.641 174.899 175.510 0.049 0.000 1.048 9 N CA -0.306 52.796 53.050 0.088 0.000 0.858 9 N CB 2.476 41.011 38.487 0.080 0.000 1.218 9 N HN 0.637 nan 8.380 nan 0.000 0.488 10 T N -1.526 113.050 114.554 0.037 0.000 2.948 10 T HA 0.309 4.659 4.350 0.000 0.000 0.285 10 T C -0.090 174.619 174.700 0.015 0.000 1.019 10 T CA -0.872 61.242 62.100 0.023 0.000 1.013 10 T CB 1.165 70.047 68.868 0.024 0.000 1.117 10 T HN 0.173 nan 8.240 nan 0.000 0.533 11 D N 1.175 121.582 120.400 0.010 0.000 2.478 11 D HA 0.352 4.992 4.640 0.000 0.000 0.234 11 D C 0.497 176.801 176.300 0.006 0.000 1.154 11 D CA 0.252 54.256 54.000 0.007 0.000 0.874 11 D CB 0.283 41.086 40.800 0.005 0.000 1.198 11 D HN 0.920 nan 8.370 nan 0.000 0.455 12 A N 1.019 123.841 122.820 0.004 0.000 2.524 12 A HA 0.448 4.768 4.320 0.000 0.000 0.250 12 A C 1.473 179.059 177.584 0.003 0.000 1.078 12 A CA 0.554 52.593 52.037 0.003 0.000 0.761 12 A CB -0.249 18.753 19.000 0.002 0.000 1.012 12 A HN 0.854 nan 8.150 nan 0.000 0.500 13 G N 1.558 110.360 108.800 0.002 0.000 2.176 13 G HA2 -0.133 3.828 3.960 0.000 0.000 0.253 13 G HA3 -0.133 3.828 3.960 0.000 0.000 0.253 13 G C 1.072 175.974 174.900 0.003 0.000 0.979 13 G CA 0.659 45.759 45.100 0.001 0.000 0.641 13 G HN 1.897 nan 8.290 nan 0.000 0.530 14 G N 0.668 109.473 108.800 0.007 0.000 3.088 14 G HA2 0.348 4.309 3.960 0.000 0.000 0.217 14 G HA3 0.348 4.309 3.960 0.000 0.000 0.217 14 G C 1.328 176.241 174.900 0.022 0.000 1.159 14 G CA 1.223 46.330 45.100 0.013 0.000 0.760 14 G HN 0.709 nan 8.290 nan 0.000 0.550 15 E N 1.834 122.044 120.200 0.017 0.000 2.097 15 E HA -0.202 4.148 4.350 0.000 0.000 0.196 15 E C 0.979 177.612 176.600 0.055 0.000 1.000 15 E CA 1.436 57.853 56.400 0.028 0.000 0.804 15 E CB -0.431 29.269 29.700 -0.000 0.000 0.740 15 E HN 0.259 nan 8.360 nan 0.000 0.454 16 D N 1.289 121.704 120.400 0.024 0.000 2.144 16 D HA -0.094 4.546 4.640 0.000 0.000 0.200 16 D C 1.907 178.278 176.300 0.118 0.000 0.978 16 D CA 1.114 55.138 54.000 0.040 0.000 0.833 16 D CB -0.193 40.599 40.800 -0.013 0.000 0.961 16 D HN 0.447 nan 8.370 nan 0.000 0.470 17 E N 0.111 120.356 120.200 0.075 0.000 2.072 17 E HA -0.075 4.276 4.350 0.000 0.000 0.190 17 E C 2.245 178.889 176.600 0.074 0.000 0.982 17 E CA 0.413 56.853 56.400 0.067 0.000 0.803 17 E CB 0.219 29.941 29.700 0.037 0.000 0.755 17 E HN 0.052 nan 8.360 nan 0.000 0.453 18 V N 1.198 121.156 119.914 0.074 0.000 2.343 18 V HA -0.245 3.875 4.120 0.000 0.000 0.247 18 V C 2.019 178.164 176.094 0.084 0.000 1.051 18 V CA 1.769 64.105 62.300 0.059 0.000 1.036 18 V CB -0.526 31.325 31.823 0.046 0.000 0.654 18 V HN 0.269 nan 8.190 nan 0.000 0.451 19 F N 1.414 121.356 119.950 -0.014 0.000 2.095 19 F HA -0.261 4.266 4.527 0.000 0.000 0.298 19 F C 2.530 178.322 175.800 -0.014 0.000 1.104 19 F CA 2.414 60.405 58.000 -0.016 0.000 1.232 19 F CB -0.236 38.752 39.000 -0.019 0.000 0.987 19 F HN 0.251 nan 8.300 nan 0.000 0.475 20 E N 0.268 120.577 120.200 0.182 0.000 2.085 20 E HA -0.270 4.080 4.350 0.000 0.000 0.194 20 E C 2.366 178.934 176.600 -0.054 0.000 0.994 20 E CA 1.548 57.985 56.400 0.061 0.000 0.801 20 E CB -0.158 29.612 29.700 0.117 0.000 0.743 20 E HN 0.477 nan 8.360 nan 0.000 0.453 21 R N 0.005 120.485 120.500 -0.033 0.000 2.073 21 R HA -0.104 4.237 4.340 0.000 0.000 0.234 21 R C 2.658 178.915 176.300 -0.072 0.000 1.134 21 R CA 1.408 57.484 56.100 -0.039 0.000 0.952 21 R CB -0.380 29.906 30.300 -0.023 0.000 0.850 21 R HN 0.259 nan 8.270 nan 0.000 0.433 22 L N 1.093 122.247 121.223 -0.115 0.000 2.083 22 L HA -0.200 4.140 4.340 0.000 0.000 0.209 22 L C 2.262 179.026 176.870 -0.176 0.000 1.083 22 L CA 1.439 56.205 54.840 -0.123 0.000 0.752 22 L CB -0.376 41.601 42.059 -0.136 0.000 0.899 22 L HN 0.143 nan 8.230 nan 0.000 0.433 23 K N -0.545 119.671 120.400 -0.306 0.000 2.160 23 K HA -0.093 4.227 4.320 0.000 0.000 0.206 23 K C 1.109 177.622 176.600 -0.145 0.000 1.047 23 K CA 0.742 56.855 56.287 -0.290 0.000 0.930 23 K CB -0.187 32.138 32.500 -0.292 0.000 0.720 23 K HN 0.229 nan 8.250 nan 0.000 0.450 27 E N 1.685 121.679 120.200 -0.342 0.000 2.338 27 E HA 0.064 4.415 4.350 0.000 0.000 0.197 27 E C 0.198 176.599 176.600 -0.331 0.000 1.007 27 E CA 0.532 56.635 56.400 -0.496 0.000 0.849 27 E CB 0.124 29.127 29.700 -1.161 0.000 0.774 27 E HN 0.261 nan 8.360 nan 0.000 0.506 28 V N 2.266 122.062 119.914 -0.196 0.000 2.339 28 V HA 0.014 4.134 4.120 0.000 0.000 0.261 28 V C 1.290 177.327 176.094 -0.095 0.000 1.058 28 V CA 0.554 62.806 62.300 -0.080 0.000 0.897 28 V CB 0.752 32.565 31.823 -0.016 0.000 1.052 28 V HN 0.352 nan 8.190 nan 0.000 0.480 29 T N 1.419 115.925 114.554 -0.081 0.000 3.054 29 T HA 0.210 4.560 4.350 0.000 0.000 0.259 29 T C 0.404 175.064 174.700 -0.067 0.000 1.092 29 T CA 0.214 62.274 62.100 -0.068 0.000 1.121 29 T CB 0.203 69.041 68.868 -0.049 0.000 0.912 29 T HN 0.681 nan 8.240 nan 0.000 0.489 30 E N -0.350 119.800 120.200 -0.083 0.000 2.413 30 E HA 0.697 5.047 4.350 0.000 0.000 0.277 30 E C -1.987 174.459 176.600 -0.258 0.000 0.958 30 E CA -1.191 55.109 56.400 -0.167 0.000 0.779 30 E CB 2.872 32.519 29.700 -0.088 0.000 1.278 30 E HN 0.035 nan 8.360 nan 0.000 0.456 31 V N 1.647 121.267 119.914 -0.490 0.000 2.924 31 V HA 0.420 4.540 4.120 0.000 0.000 0.300 31 V C -2.043 173.840 176.094 -0.351 0.000 1.227 31 V CA -0.324 61.769 62.300 -0.345 0.000 0.954 31 V CB 1.923 33.570 31.823 -0.294 0.000 1.055 31 V HN 0.768 nan 8.190 nan 0.000 0.429 32 H N 4.596 123.803 119.070 0.228 0.000 2.856 32 H HA 0.531 5.087 4.556 0.000 0.000 0.355 32 H C -0.892 174.533 175.328 0.160 0.000 1.079 32 H CA -0.509 55.669 56.048 0.217 0.000 1.240 32 H CB 2.126 31.951 29.762 0.106 0.000 1.701 32 H HN 0.538 nan 8.280 nan 0.000 0.527 33 V N 2.915 122.915 119.914 0.144 0.000 2.686 33 V HA 0.341 4.461 4.120 0.000 0.000 0.295 33 V C 0.525 176.589 176.094 -0.050 0.000 1.057 33 V CA -0.569 61.733 62.300 0.003 0.000 1.012 33 V CB 1.481 33.210 31.823 -0.156 0.000 1.006 33 V HN 0.595 nan 8.190 nan 0.000 0.477 34 V N 1.343 121.207 119.914 -0.083 0.000 2.971 34 V HA 0.592 4.712 4.120 0.000 0.000 0.309 34 V C -1.332 174.669 176.094 -0.156 0.000 1.130 34 V CA -1.156 61.095 62.300 -0.082 0.000 0.964 34 V CB 1.577 33.433 31.823 0.054 0.000 1.029 34 V HN 0.606 nan 8.190 nan 0.000 0.427 35 Y N 3.089 123.408 120.300 0.032 0.000 2.377 35 Y HA 0.750 5.300 4.550 0.000 0.000 0.330 35 Y C 1.226 177.140 175.900 0.024 0.000 1.108 35 Y CA 1.586 59.697 58.100 0.019 0.000 1.308 35 Y CB 1.027 39.491 38.460 0.007 0.000 1.216 35 Y HN 1.471 nan 8.280 nan 0.000 0.518 36 G N 0.484 109.376 108.800 0.154 0.000 2.250 36 G HA2 -0.165 3.795 3.960 0.000 0.000 0.252 36 G HA3 -0.165 3.795 3.960 0.000 0.000 0.252 36 G C -0.075 174.814 174.900 -0.020 0.000 1.325 36 G CA -0.409 44.733 45.100 0.069 0.000 1.091 36 G HN 0.585 nan 8.290 nan 0.000 0.476 37 V N 0.035 119.871 119.914 -0.130 0.000 2.720 37 V HA 0.201 4.322 4.120 0.000 0.000 0.256 37 V C 0.766 176.548 176.094 -0.519 0.000 1.082 37 V CA 1.878 63.973 62.300 -0.342 0.000 1.101 37 V CB -0.999 30.563 31.823 -0.434 0.000 0.693 37 V HN 0.464 nan 8.190 nan 0.000 0.479 38 Y N -0.713 119.603 120.300 0.026 0.000 2.567 38 Y HA 0.509 5.059 4.550 0.000 0.000 0.333 38 Y C 0.956 176.865 175.900 0.015 0.000 1.106 38 Y CA -1.109 57.004 58.100 0.022 0.000 1.157 38 Y CB 0.969 39.445 38.460 0.026 0.000 1.277 38 Y HN -0.068 nan 8.280 nan 0.000 0.490 39 D N 0.218 120.719 120.400 0.168 0.000 2.463 39 D HA 0.254 4.894 4.640 0.000 0.000 0.237 39 D C -0.087 176.260 176.300 0.079 0.000 1.013 39 D CA 0.997 55.044 54.000 0.077 0.000 0.910 39 D CB 1.071 41.904 40.800 0.054 0.000 1.080 39 D HN 0.345 nan 8.370 nan 0.000 0.498 40 I N 0.701 121.338 120.570 0.112 0.000 2.769 40 I HA 0.280 4.450 4.170 0.000 0.000 0.298 40 I C -1.085 175.097 176.117 0.107 0.000 1.128 40 I CA -0.970 60.401 61.300 0.118 0.000 1.031 40 I CB 3.399 41.468 38.000 0.115 0.000 1.235 40 I HN -0.406 nan 8.210 nan 0.000 0.423 41 V N 5.511 125.506 119.914 0.134 0.000 2.444 41 V HA 0.501 4.621 4.120 0.000 0.000 0.294 41 V C -0.314 175.852 176.094 0.120 0.000 1.022 41 V CA -0.683 61.686 62.300 0.116 0.000 0.850 41 V CB 1.937 33.850 31.823 0.150 0.000 0.992 41 V HN 0.498 nan 8.190 nan 0.000 0.426 42 V N 2.051 122.004 119.914 0.066 0.000 2.680 42 V HA 0.688 4.808 4.120 0.000 0.000 0.309 42 V C -0.485 175.637 176.094 0.047 0.000 1.052 42 V CA -1.137 61.187 62.300 0.040 0.000 0.908 42 V CB 1.766 33.611 31.823 0.037 0.000 1.001 42 V HN 0.797 nan 8.190 nan 0.000 0.431 43 K N 2.626 123.046 120.400 0.033 0.000 2.211 43 K HA 0.721 5.041 4.320 0.000 0.000 0.275 43 K C -1.276 175.330 176.600 0.010 0.000 1.024 43 K CA -0.508 55.795 56.287 0.027 0.000 0.887 43 K CB 1.681 34.199 32.500 0.030 0.000 1.084 43 K HN 0.728 nan 8.250 nan 0.000 0.463 44 V N 3.615 123.538 119.914 0.016 0.000 2.448 44 V HA 0.278 4.398 4.120 0.000 0.000 0.295 44 V C -0.825 175.241 176.094 -0.047 0.000 1.025 44 V CA -0.735 61.559 62.300 -0.009 0.000 0.859 44 V CB 1.487 33.357 31.823 0.077 0.000 0.988 44 V HN 0.782 nan 8.190 nan 0.000 0.431 45 E N 3.680 123.819 120.200 -0.101 0.000 2.155 45 E HA 0.760 5.110 4.350 0.000 0.000 0.264 45 E C -0.578 175.939 176.600 -0.137 0.000 0.886 45 E CA -0.174 56.172 56.400 -0.091 0.000 0.752 45 E CB 1.644 31.299 29.700 -0.075 0.000 1.133 45 E HN 0.898 nan 8.360 nan 0.000 0.414 46 A N 3.502 126.258 122.820 -0.105 0.000 2.435 46 A HA 0.492 4.812 4.320 0.000 0.000 0.296 46 A C 0.098 177.641 177.584 -0.069 0.000 1.147 46 A CA -0.595 51.372 52.037 -0.117 0.000 0.775 46 A CB 1.065 20.000 19.000 -0.108 0.000 1.340 46 A HN 0.650 nan 8.150 nan 0.000 0.427 47 D N 0.058 120.420 120.400 -0.063 0.000 2.224 47 D HA 0.063 4.703 4.640 0.000 0.000 0.205 47 D C 0.941 177.224 176.300 -0.028 0.000 0.965 47 D CA 1.958 55.932 54.000 -0.043 0.000 0.852 47 D CB 0.159 40.935 40.800 -0.041 0.000 0.947 47 D HN 0.628 nan 8.370 nan 0.000 0.494 51 K N 0.777 121.190 120.400 0.021 0.000 2.148 51 K HA 0.004 4.324 4.320 0.000 0.000 0.204 51 K C 1.978 178.615 176.600 0.063 0.000 1.050 51 K CA 0.708 57.013 56.287 0.030 0.000 0.942 51 K CB 0.184 32.682 32.500 -0.003 0.000 0.724 51 K HN 0.023 nan 8.250 nan 0.000 0.446 52 L N 1.810 123.063 121.223 0.051 0.000 1.994 52 L HA -0.210 4.130 4.340 0.000 0.000 0.208 52 L C 2.211 179.153 176.870 0.119 0.000 1.071 52 L CA 1.881 56.775 54.840 0.089 0.000 0.745 52 L CB -0.415 41.675 42.059 0.051 0.000 0.892 52 L HN -0.073 nan 8.230 nan 0.000 0.431 53 K N -0.078 120.365 120.400 0.071 0.000 2.032 53 K HA -0.256 4.064 4.320 0.000 0.000 0.209 53 K C 1.954 178.589 176.600 0.058 0.000 1.048 53 K CA 2.109 58.428 56.287 0.052 0.000 0.927 53 K CB -0.801 31.718 32.500 0.031 0.000 0.712 53 K HN 0.488 nan 8.250 nan 0.000 0.441 54 D N -0.861 119.582 120.400 0.072 0.000 2.117 54 D HA -0.177 4.463 4.640 0.000 0.000 0.197 54 D C 1.731 178.091 176.300 0.100 0.000 0.987 54 D CA 1.046 55.088 54.000 0.069 0.000 0.829 54 D CB -0.256 40.586 40.800 0.069 0.000 0.961 54 D HN 0.271 nan 8.370 nan 0.000 0.460 55 F N 0.388 120.331 119.950 -0.013 0.000 2.102 55 F HA -0.138 4.389 4.527 0.000 0.000 0.298 55 F C 2.178 177.969 175.800 -0.015 0.000 1.105 55 F CA 1.106 59.097 58.000 -0.016 0.000 1.239 55 F CB -0.510 38.478 39.000 -0.019 0.000 0.991 55 F HN -0.118 nan 8.300 nan 0.000 0.474 56 V N -0.457 119.438 119.914 -0.031 0.000 2.261 56 V HA -0.314 3.807 4.120 0.000 0.000 0.246 56 V C 2.335 178.347 176.094 -0.136 0.000 1.047 56 V CA 2.476 64.701 62.300 -0.125 0.000 1.015 56 V CB -1.159 30.661 31.823 -0.005 0.000 0.642 56 V HN 0.404 nan 8.190 nan 0.000 0.446 57 T N 0.025 114.538 114.554 -0.069 0.000 2.851 57 T HA -0.101 4.250 4.350 0.000 0.000 0.262 57 T C 1.573 176.228 174.700 -0.075 0.000 1.043 57 T CA 1.862 63.928 62.100 -0.057 0.000 1.140 57 T CB -0.313 68.540 68.868 -0.024 0.000 0.872 57 T HN 0.575 nan 8.240 nan 0.000 0.446 58 N N -0.328 118.328 118.700 -0.073 0.000 2.325 58 N HA 0.106 4.846 4.740 0.000 0.000 0.182 58 N C 1.359 176.811 175.510 -0.097 0.000 1.088 58 N CA 0.474 53.487 53.050 -0.062 0.000 0.879 58 N CB 0.520 38.996 38.487 -0.019 0.000 0.983 58 N HN 0.193 nan 8.380 nan 0.000 0.471 59 T N -0.166 114.269 114.554 -0.199 0.000 3.397 59 T HA 0.245 4.595 4.350 0.000 0.000 0.233 59 T C 1.787 176.289 174.700 -0.330 0.000 0.969 59 T CA -0.075 61.865 62.100 -0.266 0.000 1.316 59 T CB 0.072 68.731 68.868 -0.348 0.000 1.175 59 T HN -0.057 nan 8.240 nan 0.000 0.381 60 I N 1.384 121.638 120.570 -0.526 0.000 2.127 60 I HA -0.154 4.016 4.170 0.000 0.000 0.241 60 I C 2.516 178.514 176.117 -0.199 0.000 1.075 60 I CA 1.494 62.567 61.300 -0.378 0.000 1.334 60 I CB -0.391 37.377 38.000 -0.386 0.000 1.040 60 I HN 0.113 nan 8.210 nan 0.000 0.405 61 R N 0.743 121.142 120.500 -0.168 0.000 2.339 61 R HA -0.061 4.279 4.340 0.000 0.000 0.199 61 R C 1.550 177.804 176.300 -0.076 0.000 1.018 61 R CA 0.601 56.643 56.100 -0.097 0.000 1.036 61 R CB -0.040 30.216 30.300 -0.074 0.000 0.899 61 R HN 0.379 nan 8.270 nan 0.000 0.473 62 K N 0.099 120.445 120.400 -0.090 0.000 2.358 62 K HA 0.188 4.509 4.320 0.000 0.000 0.200 62 K C -0.060 176.505 176.600 -0.058 0.000 1.030 62 K CA -0.123 56.126 56.287 -0.063 0.000 1.097 62 K CB 0.580 33.045 32.500 -0.058 0.000 0.862 62 K HN 0.056 nan 8.250 nan 0.000 0.534 63 L N 2.971 124.151 121.223 -0.071 0.000 2.453 63 L HA 0.125 4.465 4.340 0.000 0.000 0.272 63 L C -2.177 174.673 176.870 -0.033 0.000 1.182 63 L CA -1.985 52.822 54.840 -0.054 0.000 0.858 63 L CB -0.058 41.964 42.059 -0.062 0.000 1.120 63 L HN -0.208 nan 8.230 nan 0.000 0.474 64 P HA -0.039 nan 4.420 nan 0.000 0.260 64 P C -0.254 177.042 177.300 -0.008 0.000 1.172 64 P CA 0.379 63.472 63.100 -0.012 0.000 0.760 64 P CB 0.286 31.982 31.700 -0.007 0.000 0.773 65 K N -1.161 119.236 120.400 -0.006 0.000 3.548 65 K HA -0.104 4.216 4.320 0.000 0.000 0.296 65 K C -0.269 176.331 176.600 0.000 0.000 1.324 65 K CA 0.172 56.459 56.287 -0.000 0.000 0.976 65 K CB -2.098 30.406 32.500 0.005 0.000 1.294 65 K HN 0.222 nan 8.250 nan 0.000 0.464 66 V N 1.962 121.871 119.914 -0.008 0.000 2.508 66 V HA 0.091 4.212 4.120 0.000 0.000 0.281 66 V C 1.653 177.744 176.094 -0.005 0.000 1.041 66 V CA 0.367 62.662 62.300 -0.008 0.000 1.016 66 V CB 1.378 33.185 31.823 -0.026 0.000 0.984 66 V HN 0.288 nan 8.190 nan 0.000 0.478 67 R N 3.187 123.690 120.500 0.005 0.000 2.087 67 R HA 0.145 4.485 4.340 0.000 0.000 0.213 67 R C 0.696 177.003 176.300 0.011 0.000 1.137 67 R CA 0.979 57.084 56.100 0.008 0.000 1.022 67 R CB 0.475 30.783 30.300 0.013 0.000 0.920 67 R HN 0.801 nan 8.270 nan 0.000 0.451 68 S N -0.576 115.137 115.700 0.022 0.000 2.588 68 S HA 0.481 4.951 4.470 0.000 0.000 0.275 68 S C -0.755 173.865 174.600 0.033 0.000 1.130 68 S CA -0.548 57.669 58.200 0.028 0.000 0.855 68 S CB 2.148 65.375 63.200 0.045 0.000 1.116 68 S HN 0.273 nan 8.310 nan 0.000 0.472 69 T N -0.646 113.921 114.554 0.022 0.000 2.909 69 T HA 0.705 5.055 4.350 0.000 0.000 0.299 69 T C -1.093 173.612 174.700 0.009 0.000 1.073 69 T CA -0.789 61.318 62.100 0.010 0.000 0.999 69 T CB 1.422 70.280 68.868 -0.017 0.000 1.098 69 T HN 0.926 nan 8.240 nan 0.000 0.477 70 L N 2.399 123.612 121.223 -0.017 0.000 2.372 70 L HA 0.595 4.935 4.340 0.000 0.000 0.273 70 L C -0.367 176.469 176.870 -0.057 0.000 0.989 70 L CA -0.253 54.568 54.840 -0.033 0.000 0.841 70 L CB 1.595 43.621 42.059 -0.056 0.000 1.225 70 L HN 0.927 nan 8.230 nan 0.000 0.414 74 I N 4.776 125.346 120.570 0.000 0.000 2.474 74 I HA 0.224 4.394 4.170 0.000 0.000 0.287 74 I C 0.326 176.443 176.117 0.000 0.000 1.048 74 I CA -0.693 60.607 61.300 -0.000 0.000 1.383 74 I CB 1.482 39.482 38.000 0.000 0.000 1.412 74 I HN 0.187 nan 8.210 nan 0.000 0.531 75 V N 6.823 126.737 119.914 0.000 0.000 2.415 75 V HA 0.022 4.142 4.120 0.000 0.000 0.267 75 V C 0.462 176.556 176.094 -0.000 0.000 1.042 75 V CA -0.427 61.873 62.300 0.000 0.000 1.000 75 V CB 0.108 31.931 31.823 0.001 0.000 1.015 75 V HN 0.680 nan 8.190 nan 0.000 0.478 76 E N 3.920 124.120 120.200 -0.001 0.000 2.694 76 E HA 0.206 4.556 4.350 0.000 0.000 0.250 76 E C 1.291 177.890 176.600 -0.001 0.000 0.963 76 E CA 0.997 57.396 56.400 -0.001 0.000 0.949 76 E CB 0.258 29.956 29.700 -0.002 0.000 0.911 76 E HN 1.041 nan 8.360 nan 0.000 0.500 77 G N 3.679 112.478 108.800 -0.001 0.000 2.195 77 G HA2 -0.235 3.726 3.960 0.000 0.000 0.246 77 G HA3 -0.235 3.726 3.960 0.000 0.000 0.246 77 G C 0.309 175.209 174.900 0.000 0.000 0.984 77 G CA -0.170 44.929 45.100 -0.001 0.000 0.633 77 G HN 0.407 nan 8.290 nan 0.000 0.525 78 K N 0.641 121.041 120.400 0.000 0.000 3.206 78 K HA 0.565 4.885 4.320 0.000 0.000 0.180 78 K C -0.444 176.157 176.600 0.001 0.000 1.088 78 K CA 0.257 56.545 56.287 0.001 0.000 0.872 78 K CB 0.874 33.374 32.500 0.001 0.000 0.976 78 K HN 0.409 nan 8.250 nan 0.000 0.564 79 S N 1.259 116.959 115.700 0.001 0.000 2.649 79 S HA 0.579 5.049 4.470 0.000 0.000 0.274 79 S C -1.997 172.604 174.600 0.002 0.000 1.176 79 S CA -0.721 57.480 58.200 0.002 0.000 0.988 79 S CB 0.678 63.879 63.200 0.001 0.000 1.071 79 S HN 0.293 nan 8.310 nan 0.000 0.478 80 L N 5.586 126.811 121.223 0.003 0.000 2.438 80 L HA 0.806 5.146 4.340 0.000 0.000 0.270 80 L C -1.696 175.178 176.870 0.006 0.000 0.972 80 L CA -0.378 54.464 54.840 0.004 0.000 0.831 80 L CB 1.984 44.045 42.059 0.003 0.000 1.273 80 L HN 0.454 nan 8.230 nan 0.000 0.405 81 V N 5.595 125.513 119.914 0.006 0.000 2.349 81 V HA 0.459 4.580 4.120 0.000 0.000 0.284 81 V C 0.307 176.406 176.094 0.008 0.000 1.014 81 V CA -0.797 61.509 62.300 0.010 0.000 0.826 81 V CB 1.233 33.062 31.823 0.011 0.000 1.009 81 V HN 0.765 nan 8.190 nan 0.000 0.431 82 K N 0.000 120.405 120.400 0.009 0.000 0.000 82 K HA 0.000 4.320 4.320 0.000 0.000 0.000 82 K CA 0.000 56.292 56.287 0.008 0.000 0.000 82 K CB 0.000 32.505 32.500 0.007 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000