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_F 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 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 S N 0.053 115.744 115.700 -0.014 0.000 2.536 3 S HA 0.965 5.435 4.470 0.000 0.000 0.287 3 S C -0.190 174.409 174.600 -0.003 0.000 1.101 3 S CA 0.016 58.208 58.200 -0.014 0.000 0.950 3 S CB 1.838 65.030 63.200 -0.013 0.000 1.056 3 S HN 2.217 nan 8.310 nan 0.000 0.481 4 A N 2.021 124.842 122.820 0.001 0.000 2.609 4 A HA 0.845 5.165 4.320 0.000 0.000 0.291 4 A C -1.700 175.891 177.584 0.011 0.000 1.096 4 A CA -0.675 51.367 52.037 0.008 0.000 0.684 4 A CB 0.977 19.988 19.000 0.020 0.000 1.282 4 A HN 0.734 nan 8.150 nan 0.000 0.412 5 I N 1.158 121.730 120.570 0.004 0.000 2.436 5 I HA 0.495 4.665 4.170 0.000 0.000 0.289 5 I C -0.989 175.119 176.117 -0.015 0.000 1.010 5 I CA -0.968 60.333 61.300 0.002 0.000 1.098 5 I CB 2.006 40.003 38.000 -0.005 0.000 1.266 5 I HN 0.327 nan 8.210 nan 0.000 0.434 6 V N 7.055 126.965 119.914 -0.007 0.000 2.409 6 V HA 0.415 4.536 4.120 0.000 0.000 0.291 6 V C -0.058 176.002 176.094 -0.056 0.000 1.020 6 V CA -0.625 61.660 62.300 -0.026 0.000 0.848 6 V CB 1.753 33.583 31.823 0.011 0.000 0.990 6 V HN 0.475 nan 8.190 nan 0.000 0.430 7 L N 6.106 127.245 121.223 -0.139 0.000 2.265 7 L HA 0.578 4.918 4.340 0.000 0.000 0.288 7 L C -0.446 176.383 176.870 -0.068 0.000 1.058 7 L CA -0.100 54.611 54.840 -0.216 0.000 0.809 7 L CB 0.962 42.603 42.059 -0.697 0.000 1.179 7 L HN 0.479 nan 8.230 nan 0.000 0.429 8 I N 3.490 124.079 120.570 0.031 0.000 2.441 8 I HA 0.340 4.510 4.170 0.000 0.000 0.295 8 I C -0.200 175.995 176.117 0.130 0.000 0.994 8 I CA -0.507 60.834 61.300 0.067 0.000 1.144 8 I CB 1.761 39.789 38.000 0.046 0.000 1.314 8 I HN 0.613 nan 8.210 nan 0.000 0.445 9 N N 3.610 122.381 118.700 0.119 0.000 2.362 9 N HA 0.464 5.204 4.740 0.000 0.000 0.298 9 N C -0.677 174.867 175.510 0.056 0.000 1.048 9 N CA -0.336 52.773 53.050 0.098 0.000 0.858 9 N CB 2.533 41.076 38.487 0.094 0.000 1.218 9 N HN 0.638 nan 8.380 nan 0.000 0.488 10 T N -1.746 112.834 114.554 0.043 0.000 2.949 10 T HA 0.312 4.662 4.350 0.000 0.000 0.287 10 T C -0.135 174.576 174.700 0.020 0.000 1.034 10 T CA -0.899 61.218 62.100 0.028 0.000 1.018 10 T CB 1.198 70.083 68.868 0.029 0.000 1.135 10 T HN 0.183 nan 8.240 nan 0.000 0.532 11 D N 1.093 121.502 120.400 0.014 0.000 2.443 11 D HA 0.335 4.975 4.640 0.000 0.000 0.234 11 D C 0.504 176.810 176.300 0.010 0.000 1.172 11 D CA 0.217 54.223 54.000 0.010 0.000 0.878 11 D CB 0.318 41.122 40.800 0.007 0.000 1.204 11 D HN 0.916 nan 8.370 nan 0.000 0.453 12 A N 0.851 123.675 122.820 0.007 0.000 2.524 12 A HA 0.443 4.763 4.320 0.000 0.000 0.250 12 A C 1.427 179.014 177.584 0.006 0.000 1.078 12 A CA 0.556 52.597 52.037 0.006 0.000 0.761 12 A CB -0.222 18.781 19.000 0.005 0.000 1.012 12 A HN 0.837 nan 8.150 nan 0.000 0.500 13 G N 1.509 110.312 108.800 0.005 0.000 2.176 13 G HA2 -0.120 3.840 3.960 0.000 0.000 0.253 13 G HA3 -0.120 3.840 3.960 0.000 0.000 0.253 13 G C 1.043 175.947 174.900 0.007 0.000 0.979 13 G CA 0.631 45.734 45.100 0.004 0.000 0.641 13 G HN 1.859 nan 8.290 nan 0.000 0.530 14 G N 0.577 109.384 108.800 0.011 0.000 3.088 14 G HA2 0.327 4.287 3.960 0.000 0.000 0.217 14 G HA3 0.327 4.287 3.960 0.000 0.000 0.217 14 G C 1.337 176.254 174.900 0.027 0.000 1.159 14 G CA 1.204 46.315 45.100 0.017 0.000 0.760 14 G HN 0.688 nan 8.290 nan 0.000 0.550 15 E N 1.662 121.875 120.200 0.022 0.000 2.153 15 E HA -0.148 4.202 4.350 0.000 0.000 0.194 15 E C 0.947 177.586 176.600 0.066 0.000 0.988 15 E CA 1.155 57.576 56.400 0.036 0.000 0.811 15 E CB -0.320 29.382 29.700 0.004 0.000 0.746 15 E HN 0.237 nan 8.360 nan 0.000 0.466 16 D N 1.524 121.945 120.400 0.036 0.000 2.149 16 D HA -0.094 4.546 4.640 0.000 0.000 0.201 16 D C 1.885 178.265 176.300 0.133 0.000 0.972 16 D CA 1.006 55.041 54.000 0.060 0.000 0.835 16 D CB -0.185 40.619 40.800 0.007 0.000 0.966 16 D HN 0.401 nan 8.370 nan 0.000 0.476 17 E N 0.262 120.511 120.200 0.082 0.000 2.077 17 E HA -0.114 4.236 4.350 0.000 0.000 0.193 17 E C 2.236 178.880 176.600 0.073 0.000 0.989 17 E CA 0.687 57.128 56.400 0.070 0.000 0.800 17 E CB 0.130 29.853 29.700 0.038 0.000 0.746 17 E HN 0.063 nan 8.360 nan 0.000 0.452 18 V N 0.930 120.889 119.914 0.076 0.000 2.358 18 V HA -0.218 3.902 4.120 0.000 0.000 0.246 18 V C 1.957 178.095 176.094 0.074 0.000 1.047 18 V CA 1.587 63.920 62.300 0.054 0.000 1.035 18 V CB -0.493 31.358 31.823 0.047 0.000 0.658 18 V HN 0.258 nan 8.190 nan 0.000 0.452 19 F N 1.602 121.544 119.950 -0.014 0.000 2.095 19 F HA -0.207 4.321 4.527 0.000 0.000 0.298 19 F C 2.483 178.275 175.800 -0.014 0.000 1.104 19 F CA 2.037 60.027 58.000 -0.016 0.000 1.232 19 F CB -0.161 38.828 39.000 -0.019 0.000 0.987 19 F HN 0.143 nan 8.300 nan 0.000 0.475 20 E N 0.398 120.643 120.200 0.074 0.000 2.150 20 E HA -0.156 4.194 4.350 0.000 0.000 0.193 20 E C 2.317 178.848 176.600 -0.115 0.000 0.985 20 E CA 0.737 57.108 56.400 -0.049 0.000 0.814 20 E CB -0.366 29.383 29.700 0.081 0.000 0.752 20 E HN 0.443 nan 8.360 nan 0.000 0.466 21 R N 0.593 121.052 120.500 -0.069 0.000 2.073 21 R HA -0.023 4.317 4.340 0.000 0.000 0.234 21 R C 2.630 178.875 176.300 -0.090 0.000 1.134 21 R CA 0.637 56.700 56.100 -0.062 0.000 0.952 21 R CB -0.926 29.352 30.300 -0.038 0.000 0.850 21 R HN 0.241 nan 8.270 nan 0.000 0.433 22 L N 1.393 122.539 121.223 -0.129 0.000 2.083 22 L HA -0.135 4.205 4.340 0.000 0.000 0.209 22 L C 2.694 179.462 176.870 -0.170 0.000 1.083 22 L CA 1.328 56.099 54.840 -0.114 0.000 0.752 22 L CB -0.507 41.476 42.059 -0.128 0.000 0.899 22 L HN 0.212 nan 8.230 nan 0.000 0.433 23 K N 0.713 120.915 120.400 -0.329 0.000 2.211 23 K HA -0.132 4.188 4.320 0.000 0.000 0.204 23 K C 1.237 177.732 176.600 -0.175 0.000 1.047 23 K CA 1.254 57.329 56.287 -0.354 0.000 0.935 23 K CB -0.036 32.149 32.500 -0.524 0.000 0.728 23 K HN 0.404 nan 8.250 nan 0.000 0.452 27 E N 1.725 121.724 120.200 -0.334 0.000 2.268 27 E HA 0.187 4.537 4.350 0.000 0.000 0.195 27 E C 0.108 176.486 176.600 -0.370 0.000 0.995 27 E CA 0.859 56.936 56.400 -0.538 0.000 0.836 27 E CB 0.070 28.968 29.700 -1.336 0.000 0.763 27 E HN 0.509 nan 8.360 nan 0.000 0.491 28 V N 2.099 121.887 119.914 -0.210 0.000 2.353 28 V HA 0.026 4.146 4.120 0.000 0.000 0.264 28 V C 1.243 177.279 176.094 -0.096 0.000 1.049 28 V CA 0.506 62.753 62.300 -0.087 0.000 0.896 28 V CB 0.854 32.671 31.823 -0.011 0.000 1.025 28 V HN 0.338 nan 8.190 nan 0.000 0.475 29 T N 1.274 115.778 114.554 -0.083 0.000 3.051 29 T HA 0.241 4.591 4.350 0.000 0.000 0.255 29 T C 0.417 175.079 174.700 -0.063 0.000 1.085 29 T CA 0.162 62.222 62.100 -0.068 0.000 1.109 29 T CB 0.280 69.117 68.868 -0.052 0.000 0.921 29 T HN 0.652 nan 8.240 nan 0.000 0.488 30 E N -0.180 119.976 120.200 -0.074 0.000 2.408 30 E HA 0.686 5.036 4.350 0.000 0.000 0.275 30 E C -1.994 174.471 176.600 -0.224 0.000 0.935 30 E CA -1.138 55.178 56.400 -0.140 0.000 0.775 30 E CB 3.094 32.779 29.700 -0.026 0.000 1.277 30 E HN 0.038 nan 8.360 nan 0.000 0.455 31 V N 1.839 121.478 119.914 -0.457 0.000 2.789 31 V HA 0.395 4.515 4.120 0.000 0.000 0.300 31 V C -2.245 173.628 176.094 -0.369 0.000 1.184 31 V CA -0.410 61.704 62.300 -0.310 0.000 0.930 31 V CB 1.717 33.404 31.823 -0.226 0.000 1.041 31 V HN 0.794 nan 8.190 nan 0.000 0.430 32 H N 3.876 123.081 119.070 0.224 0.000 2.771 32 H HA 0.690 5.246 4.556 0.000 0.000 0.361 32 H C -0.569 174.832 175.328 0.121 0.000 1.108 32 H CA -0.759 55.402 56.048 0.189 0.000 1.201 32 H CB 2.137 31.953 29.762 0.090 0.000 1.681 32 H HN 0.555 nan 8.280 nan 0.000 0.534 33 V N 3.416 123.383 119.914 0.087 0.000 2.649 33 V HA 0.364 4.484 4.120 0.000 0.000 0.292 33 V C 0.131 176.175 176.094 -0.084 0.000 1.055 33 V CA -0.410 61.867 62.300 -0.040 0.000 1.023 33 V CB 1.105 32.798 31.823 -0.216 0.000 0.992 33 V HN 0.649 nan 8.190 nan 0.000 0.480 34 V N 1.987 121.843 119.914 -0.097 0.000 3.007 34 V HA 0.614 4.734 4.120 0.000 0.000 0.311 34 V C -1.310 174.682 176.094 -0.171 0.000 1.120 34 V CA -1.171 61.071 62.300 -0.097 0.000 0.980 34 V CB 1.736 33.585 31.823 0.044 0.000 1.033 34 V HN 0.578 nan 8.190 nan 0.000 0.429 35 Y N 2.304 122.620 120.300 0.027 0.000 2.319 35 Y HA 0.789 5.339 4.550 0.000 0.000 0.328 35 Y C 1.116 177.027 175.900 0.019 0.000 1.133 35 Y CA 1.479 59.588 58.100 0.015 0.000 1.265 35 Y CB 1.219 39.681 38.460 0.003 0.000 1.218 35 Y HN 1.458 nan 8.280 nan 0.000 0.508 36 G N 0.343 109.233 108.800 0.149 0.000 2.293 36 G HA2 -0.106 3.854 3.960 0.000 0.000 0.282 36 G HA3 -0.106 3.854 3.960 0.000 0.000 0.282 36 G C 0.044 174.926 174.900 -0.030 0.000 1.299 36 G CA -0.403 44.734 45.100 0.063 0.000 1.018 36 G HN 0.856 nan 8.290 nan 0.000 0.478 37 V N -0.417 119.406 119.914 -0.152 0.000 2.594 37 V HA 0.203 4.323 4.120 0.000 0.000 0.253 37 V C 0.983 176.757 176.094 -0.533 0.000 1.069 37 V CA 1.915 63.990 62.300 -0.375 0.000 1.082 37 V CB -0.926 30.558 31.823 -0.565 0.000 0.680 37 V HN 0.632 nan 8.190 nan 0.000 0.469 38 Y N 0.237 120.553 120.300 0.026 0.000 2.534 38 Y HA 0.547 5.097 4.550 0.000 0.000 0.329 38 Y C 1.132 177.041 175.900 0.015 0.000 1.154 38 Y CA -0.881 57.233 58.100 0.022 0.000 1.192 38 Y CB 0.965 39.442 38.460 0.027 0.000 1.275 38 Y HN 0.019 nan 8.280 nan 0.000 0.491 39 D N 0.327 120.831 120.400 0.174 0.000 2.394 39 D HA 0.226 4.866 4.640 0.000 0.000 0.226 39 D C -0.116 176.232 176.300 0.079 0.000 0.990 39 D CA 1.082 55.130 54.000 0.081 0.000 0.902 39 D CB 0.946 41.782 40.800 0.060 0.000 1.038 39 D HN 0.339 nan 8.370 nan 0.000 0.499 40 I N 0.940 121.578 120.570 0.114 0.000 2.656 40 I HA 0.226 4.397 4.170 0.000 0.000 0.292 40 I C -1.048 175.135 176.117 0.109 0.000 1.144 40 I CA -0.902 60.470 61.300 0.120 0.000 1.038 40 I CB 3.287 41.361 38.000 0.123 0.000 1.244 40 I HN -0.399 nan 8.210 nan 0.000 0.420 41 V N 6.071 126.066 119.914 0.135 0.000 2.398 41 V HA 0.511 4.631 4.120 0.000 0.000 0.286 41 V C -0.165 176.002 176.094 0.122 0.000 1.026 41 V CA -0.692 61.679 62.300 0.118 0.000 0.868 41 V CB 1.826 33.747 31.823 0.162 0.000 0.982 41 V HN 0.514 nan 8.190 nan 0.000 0.443 42 V N 2.220 122.176 119.914 0.069 0.000 2.680 42 V HA 0.705 4.825 4.120 0.000 0.000 0.309 42 V C -0.554 175.568 176.094 0.046 0.000 1.052 42 V CA -1.008 61.319 62.300 0.045 0.000 0.908 42 V CB 1.719 33.571 31.823 0.047 0.000 1.001 42 V HN 0.843 nan 8.190 nan 0.000 0.431 43 K N 3.126 123.545 120.400 0.031 0.000 2.185 43 K HA 0.777 5.097 4.320 0.000 0.000 0.269 43 K C -1.482 175.120 176.600 0.002 0.000 0.987 43 K CA -0.603 55.699 56.287 0.024 0.000 0.865 43 K CB 1.950 34.467 32.500 0.028 0.000 1.090 43 K HN 0.736 nan 8.250 nan 0.000 0.450 44 V N 3.437 123.352 119.914 0.002 0.000 2.540 44 V HA 0.313 4.434 4.120 0.000 0.000 0.302 44 V C -0.927 175.126 176.094 -0.068 0.000 1.035 44 V CA -0.762 61.516 62.300 -0.037 0.000 0.873 44 V CB 1.551 33.401 31.823 0.045 0.000 0.992 44 V HN 0.878 nan 8.190 nan 0.000 0.428 45 E N 3.307 123.432 120.200 -0.125 0.000 2.191 45 E HA 0.757 5.107 4.350 0.000 0.000 0.263 45 E C -0.697 175.806 176.600 -0.160 0.000 0.881 45 E CA -0.300 56.034 56.400 -0.110 0.000 0.757 45 E CB 1.708 31.356 29.700 -0.086 0.000 1.147 45 E HN 0.921 nan 8.360 nan 0.000 0.414 46 A N 3.614 126.361 122.820 -0.122 0.000 2.384 46 A HA 0.403 4.723 4.320 0.000 0.000 0.312 46 A C 0.113 177.653 177.584 -0.072 0.000 1.113 46 A CA -0.654 51.310 52.037 -0.122 0.000 0.779 46 A CB 1.144 20.087 19.000 -0.095 0.000 1.307 46 A HN 0.760 nan 8.150 nan 0.000 0.436 47 D N 0.306 120.668 120.400 -0.063 0.000 2.264 47 D HA 0.012 4.652 4.640 0.000 0.000 0.208 47 D C 0.946 177.229 176.300 -0.027 0.000 0.966 47 D CA 1.992 55.967 54.000 -0.042 0.000 0.864 47 D CB 0.106 40.883 40.800 -0.037 0.000 0.933 47 D HN 0.643 nan 8.370 nan 0.000 0.499 51 K N 0.667 121.081 120.400 0.023 0.000 2.228 51 K HA 0.080 4.400 4.320 0.000 0.000 0.202 51 K C 1.923 178.563 176.600 0.066 0.000 1.051 51 K CA 0.489 56.797 56.287 0.033 0.000 0.960 51 K CB 0.371 32.873 32.500 0.004 0.000 0.743 51 K HN 0.006 nan 8.250 nan 0.000 0.458 52 L N 1.868 123.121 121.223 0.051 0.000 2.005 52 L HA -0.179 4.161 4.340 0.000 0.000 0.207 52 L C 2.168 179.110 176.870 0.120 0.000 1.072 52 L CA 1.899 56.791 54.840 0.087 0.000 0.744 52 L CB -0.472 41.616 42.059 0.049 0.000 0.895 52 L HN -0.101 nan 8.230 nan 0.000 0.433 53 K N 0.105 120.547 120.400 0.070 0.000 2.034 53 K HA -0.292 4.028 4.320 0.000 0.000 0.214 53 K C 1.977 178.612 176.600 0.058 0.000 1.051 53 K CA 2.278 58.597 56.287 0.053 0.000 0.931 53 K CB -0.888 31.631 32.500 0.032 0.000 0.715 53 K HN 0.561 nan 8.250 nan 0.000 0.446 54 D N -1.110 119.333 120.400 0.072 0.000 2.117 54 D HA -0.158 4.482 4.640 0.000 0.000 0.198 54 D C 1.801 178.155 176.300 0.090 0.000 0.982 54 D CA 0.999 55.038 54.000 0.065 0.000 0.828 54 D CB -0.268 40.570 40.800 0.063 0.000 0.967 54 D HN 0.272 nan 8.370 nan 0.000 0.464 55 F N 0.417 120.359 119.950 -0.013 0.000 2.102 55 F HA -0.124 4.404 4.527 0.000 0.000 0.298 55 F C 2.134 177.925 175.800 -0.016 0.000 1.105 55 F CA 1.078 59.068 58.000 -0.016 0.000 1.239 55 F CB -0.492 38.496 39.000 -0.019 0.000 0.991 55 F HN -0.114 nan 8.300 nan 0.000 0.474 56 V N -0.399 119.506 119.914 -0.015 0.000 2.261 56 V HA -0.310 3.810 4.120 0.000 0.000 0.246 56 V C 2.351 178.365 176.094 -0.132 0.000 1.047 56 V CA 2.477 64.717 62.300 -0.100 0.000 1.015 56 V CB -1.050 30.783 31.823 0.016 0.000 0.642 56 V HN 0.411 nan 8.190 nan 0.000 0.446 57 T N 0.019 114.530 114.554 -0.071 0.000 2.770 57 T HA -0.111 4.239 4.350 0.000 0.000 0.263 57 T C 1.583 176.234 174.700 -0.081 0.000 1.039 57 T CA 1.935 63.999 62.100 -0.060 0.000 1.142 57 T CB -0.311 68.541 68.868 -0.026 0.000 0.868 57 T HN 0.566 nan 8.240 nan 0.000 0.435 58 N N -0.306 118.344 118.700 -0.082 0.000 2.373 58 N HA 0.100 4.840 4.740 0.000 0.000 0.181 58 N C 1.460 176.898 175.510 -0.119 0.000 1.082 58 N CA 0.489 53.495 53.050 -0.075 0.000 0.885 58 N CB 0.446 38.914 38.487 -0.032 0.000 0.977 58 N HN 0.191 nan 8.380 nan 0.000 0.462 59 T N 0.067 114.481 114.554 -0.234 0.000 3.348 59 T HA 0.232 4.583 4.350 0.000 0.000 0.233 59 T C 1.817 176.299 174.700 -0.364 0.000 0.960 59 T CA 0.045 61.946 62.100 -0.333 0.000 1.343 59 T CB 0.013 68.561 68.868 -0.533 0.000 1.068 59 T HN -0.044 nan 8.240 nan 0.000 0.410 60 I N 1.161 121.412 120.570 -0.531 0.000 2.179 60 I HA -0.137 4.034 4.170 0.000 0.000 0.242 60 I C 2.544 178.548 176.117 -0.188 0.000 1.088 60 I CA 1.440 62.528 61.300 -0.354 0.000 1.357 60 I CB -0.343 37.460 38.000 -0.328 0.000 1.051 60 I HN 0.094 nan 8.210 nan 0.000 0.409 61 R N 0.725 121.128 120.500 -0.160 0.000 2.316 61 R HA -0.016 4.325 4.340 0.000 0.000 0.202 61 R C 1.357 177.611 176.300 -0.076 0.000 1.029 61 R CA 0.518 56.562 56.100 -0.093 0.000 1.018 61 R CB 0.042 30.299 30.300 -0.071 0.000 0.888 61 R HN 0.338 nan 8.270 nan 0.000 0.471 62 K N 0.333 120.678 120.400 -0.093 0.000 2.373 62 K HA 0.186 4.506 4.320 0.000 0.000 0.202 62 K C -0.080 176.482 176.600 -0.064 0.000 1.025 62 K CA -0.064 56.183 56.287 -0.068 0.000 1.115 62 K CB 0.609 33.070 32.500 -0.065 0.000 0.858 62 K HN 0.094 nan 8.250 nan 0.000 0.525 63 L N 2.920 124.098 121.223 -0.075 0.000 2.416 63 L HA 0.139 4.479 4.340 0.000 0.000 0.272 63 L C -2.169 174.680 176.870 -0.035 0.000 1.161 63 L CA -1.908 52.897 54.840 -0.058 0.000 0.845 63 L CB 0.202 42.221 42.059 -0.066 0.000 1.119 63 L HN -0.197 nan 8.230 nan 0.000 0.464 64 P HA -0.005 nan 4.420 nan 0.000 0.262 64 P C -0.347 176.948 177.300 -0.008 0.000 1.182 64 P CA 0.213 63.304 63.100 -0.014 0.000 0.761 64 P CB 0.348 32.043 31.700 -0.009 0.000 0.795 65 K N -1.235 119.162 120.400 -0.005 0.000 3.512 65 K HA -0.117 4.204 4.320 0.000 0.000 0.309 65 K C -0.397 176.205 176.600 0.003 0.000 1.350 65 K CA 0.207 56.495 56.287 0.001 0.000 0.960 65 K CB -2.062 30.442 32.500 0.007 0.000 1.290 65 K HN 0.206 nan 8.250 nan 0.000 0.454 66 V N 1.730 121.641 119.914 -0.005 0.000 2.432 66 V HA 0.130 4.250 4.120 0.000 0.000 0.271 66 V C 1.539 177.633 176.094 -0.001 0.000 1.046 66 V CA 0.090 62.388 62.300 -0.004 0.000 0.945 66 V CB 1.355 33.165 31.823 -0.021 0.000 0.992 66 V HN 0.261 nan 8.190 nan 0.000 0.471 67 R N 3.244 123.750 120.500 0.010 0.000 2.128 67 R HA 0.136 4.476 4.340 0.000 0.000 0.211 67 R C 0.594 176.904 176.300 0.016 0.000 1.067 67 R CA 1.000 57.107 56.100 0.011 0.000 1.010 67 R CB 0.505 30.815 30.300 0.016 0.000 0.922 67 R HN 0.795 nan 8.270 nan 0.000 0.457 68 S N -0.771 114.944 115.700 0.026 0.000 2.547 68 S HA 0.386 4.857 4.470 0.000 0.000 0.270 68 S C -0.831 173.791 174.600 0.037 0.000 1.150 68 S CA -0.600 57.620 58.200 0.033 0.000 0.850 68 S CB 2.028 65.258 63.200 0.049 0.000 1.118 68 S HN 0.199 nan 8.310 nan 0.000 0.461 69 T N -0.405 114.164 114.554 0.025 0.000 2.909 69 T HA 0.714 5.064 4.350 0.000 0.000 0.299 69 T C -1.102 173.602 174.700 0.007 0.000 1.073 69 T CA -0.801 61.306 62.100 0.012 0.000 0.999 69 T CB 1.544 70.406 68.868 -0.010 0.000 1.098 69 T HN 1.052 nan 8.240 nan 0.000 0.477 70 L N 2.511 123.721 121.223 -0.022 0.000 2.427 70 L HA 0.533 4.873 4.340 0.000 0.000 0.264 70 L C -0.288 176.547 176.870 -0.058 0.000 0.989 70 L CA -0.274 54.543 54.840 -0.038 0.000 0.865 70 L CB 1.340 43.362 42.059 -0.061 0.000 1.209 70 L HN 0.912 nan 8.230 nan 0.000 0.430 74 I N 4.914 125.484 120.570 -0.001 0.000 2.474 74 I HA 0.233 4.403 4.170 0.000 0.000 0.287 74 I C 0.370 176.487 176.117 -0.001 0.000 1.048 74 I CA -0.748 60.551 61.300 -0.001 0.000 1.383 74 I CB 1.393 39.393 38.000 -0.001 0.000 1.412 74 I HN 0.179 nan 8.210 nan 0.000 0.531 75 V N 6.908 126.822 119.914 -0.001 0.000 2.439 75 V HA 0.009 4.130 4.120 0.000 0.000 0.271 75 V C 0.480 176.574 176.094 -0.001 0.000 1.040 75 V CA -0.391 61.909 62.300 -0.000 0.000 1.002 75 V CB 0.068 31.892 31.823 0.000 0.000 1.000 75 V HN 0.689 nan 8.190 nan 0.000 0.477 76 E N 3.973 124.172 120.200 -0.002 0.000 2.652 76 E HA 0.205 4.555 4.350 0.000 0.000 0.255 76 E C 1.307 177.906 176.600 -0.002 0.000 0.952 76 E CA 0.963 57.362 56.400 -0.002 0.000 0.947 76 E CB 0.258 29.956 29.700 -0.003 0.000 0.912 76 E HN 1.032 nan 8.360 nan 0.000 0.489 77 G N 3.566 112.365 108.800 -0.002 0.000 2.217 77 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 77 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 77 G C 0.334 175.234 174.900 -0.000 0.000 0.990 77 G CA -0.123 44.977 45.100 -0.001 0.000 0.627 77 G HN 0.407 nan 8.290 nan 0.000 0.522 78 K N 0.674 121.074 120.400 -0.000 0.000 3.163 78 K HA 0.572 4.892 4.320 0.000 0.000 0.186 78 K C -0.443 176.158 176.600 0.001 0.000 1.111 78 K CA 0.187 56.475 56.287 0.001 0.000 0.918 78 K CB 0.913 33.413 32.500 0.001 0.000 1.059 78 K HN 0.341 nan 8.250 nan 0.000 0.558 79 S N 1.321 117.022 115.700 0.001 0.000 2.706 79 S HA 0.504 4.974 4.470 0.000 0.000 0.270 79 S C -1.927 172.674 174.600 0.001 0.000 1.163 79 S CA -0.697 57.504 58.200 0.001 0.000 1.042 79 S CB 0.540 63.739 63.200 -0.000 0.000 1.079 79 S HN 0.317 nan 8.310 nan 0.000 0.474 80 L N 5.999 127.224 121.223 0.003 0.000 2.381 80 L HA 0.787 5.127 4.340 0.000 0.000 0.274 80 L C -1.454 175.419 176.870 0.005 0.000 0.988 80 L CA -0.395 54.447 54.840 0.003 0.000 0.824 80 L CB 1.918 43.979 42.059 0.003 0.000 1.263 80 L HN 0.450 nan 8.230 nan 0.000 0.410 81 V N 5.453 125.370 119.914 0.006 0.000 2.378 81 V HA 0.480 4.600 4.120 0.000 0.000 0.288 81 V C 0.250 176.348 176.094 0.007 0.000 1.016 81 V CA -0.855 61.450 62.300 0.009 0.000 0.840 81 V CB 1.325 33.154 31.823 0.010 0.000 0.994 81 V HN 0.730 nan 8.190 nan 0.000 0.431 82 K N 0.000 120.405 120.400 0.008 0.000 0.000 82 K HA 0.000 4.320 4.320 0.000 0.000 0.000 82 K CA 0.000 56.291 56.287 0.007 0.000 0.000 82 K CB 0.000 32.504 32.500 0.007 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000