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_B 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 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 S N 0.161 115.857 115.700 -0.008 0.000 2.536 3 S HA 0.956 5.427 4.470 0.001 0.000 0.287 3 S C -0.203 174.398 174.600 0.001 0.000 1.101 3 S CA -0.023 58.172 58.200 -0.008 0.000 0.950 3 S CB 1.859 65.053 63.200 -0.009 0.000 1.056 3 S HN 2.187 nan 8.310 nan 0.000 0.481 4 A N 2.085 124.909 122.820 0.006 0.000 2.572 4 A HA 0.799 5.120 4.320 0.001 0.000 0.295 4 A C -1.671 175.921 177.584 0.013 0.000 1.072 4 A CA -0.642 51.401 52.037 0.011 0.000 0.691 4 A CB 0.929 19.941 19.000 0.020 0.000 1.291 4 A HN 0.625 nan 8.150 nan 0.000 0.404 5 I N 1.860 122.432 120.570 0.004 0.000 2.339 5 I HA 0.416 4.587 4.170 0.001 0.000 0.290 5 I C -0.465 175.642 176.117 -0.016 0.000 0.994 5 I CA -0.661 60.639 61.300 0.001 0.000 1.191 5 I CB 1.047 39.043 38.000 -0.008 0.000 1.343 5 I HN 0.288 nan 8.210 nan 0.000 0.458 6 V N 7.232 127.143 119.914 -0.006 0.000 2.384 6 V HA 0.398 4.519 4.120 0.001 0.000 0.287 6 V C 0.227 176.288 176.094 -0.055 0.000 1.020 6 V CA -0.689 61.596 62.300 -0.024 0.000 0.850 6 V CB 1.757 33.586 31.823 0.010 0.000 0.987 6 V HN 0.414 nan 8.190 nan 0.000 0.436 7 L N 6.478 127.617 121.223 -0.140 0.000 2.281 7 L HA 0.569 4.910 4.340 0.001 0.000 0.285 7 L C -0.423 176.406 176.870 -0.069 0.000 1.074 7 L CA -0.042 54.665 54.840 -0.221 0.000 0.817 7 L CB 0.664 42.312 42.059 -0.685 0.000 1.168 7 L HN 0.465 nan 8.230 nan 0.000 0.434 8 I N 3.427 124.016 120.570 0.032 0.000 2.474 8 I HA 0.338 4.509 4.170 0.001 0.000 0.294 8 I C -0.242 175.954 176.117 0.132 0.000 1.005 8 I CA -0.489 60.854 61.300 0.071 0.000 1.113 8 I CB 1.782 39.812 38.000 0.050 0.000 1.289 8 I HN 0.599 nan 8.210 nan 0.000 0.436 9 N N 3.908 122.680 118.700 0.120 0.000 2.400 9 N HA 0.393 5.134 4.740 0.001 0.000 0.288 9 N C -0.514 175.029 175.510 0.055 0.000 1.024 9 N CA -0.317 52.791 53.050 0.097 0.000 0.894 9 N CB 2.400 40.942 38.487 0.092 0.000 1.173 9 N HN 0.649 nan 8.380 nan 0.000 0.487 10 T N -1.419 113.161 114.554 0.043 0.000 2.927 10 T HA 0.266 4.616 4.350 0.001 0.000 0.281 10 T C -0.009 174.702 174.700 0.020 0.000 0.998 10 T CA -0.885 61.232 62.100 0.028 0.000 1.019 10 T CB 1.082 69.967 68.868 0.028 0.000 1.061 10 T HN 0.197 nan 8.240 nan 0.000 0.518 11 D N 1.325 121.733 120.400 0.014 0.000 2.506 11 D HA 0.300 4.941 4.640 0.001 0.000 0.234 11 D C 0.577 176.883 176.300 0.009 0.000 1.143 11 D CA 0.295 54.301 54.000 0.010 0.000 0.871 11 D CB 0.373 41.177 40.800 0.007 0.000 1.190 11 D HN 0.928 nan 8.370 nan 0.000 0.459 12 A N 1.559 124.383 122.820 0.007 0.000 2.561 12 A HA 0.387 4.708 4.320 0.001 0.000 0.251 12 A C 1.511 179.098 177.584 0.005 0.000 1.062 12 A CA 0.707 52.747 52.037 0.006 0.000 0.761 12 A CB -0.402 18.601 19.000 0.004 0.000 0.986 12 A HN 0.868 nan 8.150 nan 0.000 0.510 13 G N 1.611 110.414 108.800 0.004 0.000 2.175 13 G HA2 -0.119 3.842 3.960 0.001 0.000 0.244 13 G HA3 -0.119 3.842 3.960 0.001 0.000 0.244 13 G C 1.097 176.000 174.900 0.005 0.000 0.982 13 G CA 0.660 45.761 45.100 0.003 0.000 0.641 13 G HN 1.905 nan 8.290 nan 0.000 0.527 14 G N 0.676 109.481 108.800 0.009 0.000 3.088 14 G HA2 0.344 4.305 3.960 0.001 0.000 0.217 14 G HA3 0.344 4.305 3.960 0.001 0.000 0.217 14 G C 1.323 176.238 174.900 0.025 0.000 1.159 14 G CA 1.216 46.325 45.100 0.016 0.000 0.760 14 G HN 0.701 nan 8.290 nan 0.000 0.550 15 E N 1.783 121.994 120.200 0.019 0.000 2.118 15 E HA -0.193 4.158 4.350 0.001 0.000 0.195 15 E C 0.950 177.583 176.600 0.054 0.000 0.992 15 E CA 1.377 57.795 56.400 0.029 0.000 0.804 15 E CB -0.370 29.327 29.700 -0.005 0.000 0.741 15 E HN 0.260 nan 8.360 nan 0.000 0.458 16 D N 1.397 121.811 120.400 0.024 0.000 2.149 16 D HA -0.089 4.552 4.640 0.001 0.000 0.201 16 D C 1.914 178.291 176.300 0.129 0.000 0.972 16 D CA 1.090 55.116 54.000 0.043 0.000 0.835 16 D CB -0.180 40.615 40.800 -0.009 0.000 0.966 16 D HN 0.455 nan 8.370 nan 0.000 0.476 17 E N 0.390 120.638 120.200 0.081 0.000 2.072 17 E HA -0.087 4.264 4.350 0.001 0.000 0.191 17 E C 2.280 178.927 176.600 0.079 0.000 0.985 17 E CA 0.537 56.980 56.400 0.072 0.000 0.801 17 E CB 0.090 29.814 29.700 0.040 0.000 0.750 17 E HN 0.058 nan 8.360 nan 0.000 0.452 18 V N 1.366 121.327 119.914 0.079 0.000 2.343 18 V HA -0.256 3.864 4.120 0.001 0.000 0.247 18 V C 2.041 178.188 176.094 0.088 0.000 1.051 18 V CA 1.803 64.142 62.300 0.065 0.000 1.036 18 V CB -0.545 31.311 31.823 0.054 0.000 0.654 18 V HN 0.242 nan 8.190 nan 0.000 0.451 19 F N 1.390 121.332 119.950 -0.013 0.000 2.095 19 F HA -0.205 4.323 4.527 0.002 0.000 0.298 19 F C 2.499 178.290 175.800 -0.015 0.000 1.104 19 F CA 2.085 60.075 58.000 -0.016 0.000 1.232 19 F CB -0.193 38.795 39.000 -0.020 0.000 0.987 19 F HN 0.134 nan 8.300 nan 0.000 0.475 20 E N 0.395 120.648 120.200 0.089 0.000 2.077 20 E HA -0.165 4.186 4.350 0.001 0.000 0.193 20 E C 2.349 178.891 176.600 -0.097 0.000 0.989 20 E CA 0.840 57.226 56.400 -0.023 0.000 0.800 20 E CB -0.403 29.353 29.700 0.093 0.000 0.746 20 E HN 0.397 nan 8.360 nan 0.000 0.452 21 R N 0.547 121.017 120.500 -0.050 0.000 2.081 21 R HA -0.046 4.295 4.340 0.001 0.000 0.235 21 R C 2.595 178.847 176.300 -0.079 0.000 1.131 21 R CA 0.646 56.716 56.100 -0.051 0.000 0.960 21 R CB -0.889 29.395 30.300 -0.027 0.000 0.856 21 R HN 0.249 nan 8.270 nan 0.000 0.436 22 L N 1.200 122.351 121.223 -0.120 0.000 2.141 22 L HA -0.135 4.206 4.340 0.001 0.000 0.209 22 L C 2.550 179.314 176.870 -0.176 0.000 1.094 22 L CA 1.381 56.153 54.840 -0.114 0.000 0.763 22 L CB -0.398 41.595 42.059 -0.111 0.000 0.908 22 L HN 0.218 nan 8.230 nan 0.000 0.437 23 K N 0.355 120.561 120.400 -0.323 0.000 2.288 23 K HA -0.040 4.281 4.320 0.001 0.000 0.201 23 K C 1.135 177.629 176.600 -0.177 0.000 1.048 23 K CA 0.813 56.897 56.287 -0.339 0.000 0.956 23 K CB -0.017 32.157 32.500 -0.543 0.000 0.746 23 K HN 0.327 nan 8.250 nan 0.000 0.461 27 E N 1.817 121.800 120.200 -0.363 0.000 2.347 27 E HA 0.207 4.558 4.350 0.001 0.000 0.196 27 E C 0.082 176.460 176.600 -0.369 0.000 1.008 27 E CA 0.731 56.817 56.400 -0.524 0.000 0.852 27 E CB 0.074 29.035 29.700 -1.230 0.000 0.783 27 E HN 0.508 nan 8.360 nan 0.000 0.505 28 V N 2.214 121.983 119.914 -0.241 0.000 2.372 28 V HA 0.009 4.129 4.120 0.001 0.000 0.261 28 V C 1.277 177.310 176.094 -0.101 0.000 1.055 28 V CA 0.640 62.881 62.300 -0.099 0.000 0.930 28 V CB 0.768 32.575 31.823 -0.025 0.000 1.031 28 V HN 0.345 nan 8.190 nan 0.000 0.479 29 T N 1.121 115.626 114.554 -0.082 0.000 3.057 29 T HA 0.160 4.510 4.350 0.001 0.000 0.254 29 T C 0.390 175.054 174.700 -0.060 0.000 1.094 29 T CA 0.337 62.397 62.100 -0.067 0.000 1.088 29 T CB 0.089 68.928 68.868 -0.049 0.000 0.934 29 T HN 0.788 nan 8.240 nan 0.000 0.497 30 E N -0.648 119.510 120.200 -0.070 0.000 2.375 30 E HA 0.621 4.972 4.350 0.001 0.000 0.280 30 E C -2.075 174.401 176.600 -0.206 0.000 0.972 30 E CA -1.229 55.093 56.400 -0.129 0.000 0.782 30 E CB 2.243 31.936 29.700 -0.012 0.000 1.229 30 E HN 0.033 nan 8.360 nan 0.000 0.439 31 V N 2.737 122.394 119.914 -0.427 0.000 2.891 31 V HA 0.522 4.643 4.120 0.001 0.000 0.304 31 V C -1.973 173.908 176.094 -0.355 0.000 1.171 31 V CA -0.229 61.898 62.300 -0.288 0.000 0.943 31 V CB 2.050 33.739 31.823 -0.223 0.000 1.037 31 V HN 0.867 nan 8.190 nan 0.000 0.427 32 H N 4.501 123.717 119.070 0.243 0.000 2.954 32 H HA 0.502 5.058 4.556 0.001 0.000 0.361 32 H C -0.991 174.410 175.328 0.122 0.000 1.122 32 H CA -0.524 55.642 56.048 0.196 0.000 1.217 32 H CB 2.122 31.940 29.762 0.093 0.000 1.776 32 H HN 0.525 nan 8.280 nan 0.000 0.533 33 V N 2.913 122.880 119.914 0.087 0.000 2.686 33 V HA 0.345 4.465 4.120 0.001 0.000 0.295 33 V C 0.465 176.513 176.094 -0.076 0.000 1.057 33 V CA -0.525 61.751 62.300 -0.041 0.000 1.012 33 V CB 1.519 33.209 31.823 -0.220 0.000 1.006 33 V HN 0.589 nan 8.190 nan 0.000 0.477 34 V N 1.525 121.376 119.914 -0.104 0.000 3.049 34 V HA 0.606 4.727 4.120 0.001 0.000 0.309 34 V C -1.396 174.595 176.094 -0.171 0.000 1.148 34 V CA -1.169 61.077 62.300 -0.091 0.000 0.990 34 V CB 1.653 33.506 31.823 0.051 0.000 1.039 34 V HN 0.596 nan 8.190 nan 0.000 0.430 35 Y N 2.316 122.632 120.300 0.027 0.000 2.319 35 Y HA 0.817 5.367 4.550 0.001 0.000 0.328 35 Y C 1.141 177.054 175.900 0.021 0.000 1.133 35 Y CA 1.384 59.494 58.100 0.016 0.000 1.265 35 Y CB 1.288 39.750 38.460 0.004 0.000 1.218 35 Y HN 1.458 nan 8.280 nan 0.000 0.508 36 G N 0.266 109.158 108.800 0.153 0.000 2.270 36 G HA2 -0.128 3.832 3.960 0.001 0.000 0.268 36 G HA3 -0.128 3.832 3.960 0.001 0.000 0.268 36 G C -0.203 174.682 174.900 -0.025 0.000 1.312 36 G CA -0.401 44.738 45.100 0.065 0.000 1.050 36 G HN 0.610 nan 8.290 nan 0.000 0.474 37 V N -0.118 119.709 119.914 -0.145 0.000 2.759 37 V HA 0.209 4.330 4.120 0.001 0.000 0.256 37 V C 0.885 176.654 176.094 -0.542 0.000 1.080 37 V CA 1.732 63.815 62.300 -0.360 0.000 1.101 37 V CB -0.992 30.535 31.823 -0.494 0.000 0.698 37 V HN 0.442 nan 8.190 nan 0.000 0.477 38 Y N -0.600 119.717 120.300 0.028 0.000 2.534 38 Y HA 0.447 4.997 4.550 0.001 0.000 0.329 38 Y C 1.058 176.968 175.900 0.017 0.000 1.154 38 Y CA -0.799 57.315 58.100 0.023 0.000 1.192 38 Y CB 1.112 39.588 38.460 0.028 0.000 1.275 38 Y HN -0.028 nan 8.280 nan 0.000 0.491 39 D N 0.321 120.832 120.400 0.184 0.000 2.463 39 D HA 0.238 4.879 4.640 0.001 0.000 0.237 39 D C -0.158 176.190 176.300 0.079 0.000 1.013 39 D CA 0.945 54.994 54.000 0.083 0.000 0.910 39 D CB 1.068 41.902 40.800 0.056 0.000 1.080 39 D HN 0.322 nan 8.370 nan 0.000 0.498 40 I N 0.757 121.395 120.570 0.114 0.000 2.686 40 I HA 0.260 4.431 4.170 0.001 0.000 0.295 40 I C -1.066 175.118 176.117 0.111 0.000 1.114 40 I CA -0.943 60.429 61.300 0.120 0.000 1.038 40 I CB 3.408 41.482 38.000 0.122 0.000 1.238 40 I HN -0.398 nan 8.210 nan 0.000 0.420 41 V N 5.893 125.892 119.914 0.141 0.000 2.448 41 V HA 0.497 4.618 4.120 0.001 0.000 0.295 41 V C -0.513 175.665 176.094 0.141 0.000 1.025 41 V CA -0.729 61.645 62.300 0.123 0.000 0.859 41 V CB 2.087 33.998 31.823 0.146 0.000 0.988 41 V HN 0.461 nan 8.190 nan 0.000 0.431 42 V N 5.285 125.248 119.914 0.082 0.000 2.604 42 V HA 0.635 4.755 4.120 0.001 0.000 0.305 42 V C -0.427 175.701 176.094 0.056 0.000 1.043 42 V CA -0.739 61.597 62.300 0.059 0.000 0.888 42 V CB 1.956 33.812 31.823 0.055 0.000 0.995 42 V HN 0.928 nan 8.190 nan 0.000 0.429 43 K N 4.629 125.056 120.400 0.044 0.000 2.185 43 K HA 0.740 5.061 4.320 0.001 0.000 0.269 43 K C -1.497 175.109 176.600 0.009 0.000 0.987 43 K CA -0.515 55.790 56.287 0.030 0.000 0.865 43 K CB 1.756 34.275 32.500 0.032 0.000 1.090 43 K HN 0.598 nan 8.250 nan 0.000 0.450 44 V N 4.036 123.956 119.914 0.010 0.000 2.495 44 V HA 0.316 4.437 4.120 0.001 0.000 0.298 44 V C -0.882 175.182 176.094 -0.051 0.000 1.031 44 V CA -0.749 61.537 62.300 -0.023 0.000 0.871 44 V CB 1.707 33.569 31.823 0.065 0.000 0.988 44 V HN 0.831 nan 8.190 nan 0.000 0.432 45 E N 3.121 123.258 120.200 -0.106 0.000 2.220 45 E HA 0.733 5.084 4.350 0.001 0.000 0.256 45 E C -0.594 175.927 176.600 -0.133 0.000 0.881 45 E CA -0.382 55.964 56.400 -0.090 0.000 0.766 45 E CB 2.166 31.822 29.700 -0.073 0.000 1.187 45 E HN 0.828 nan 8.360 nan 0.000 0.419 46 A N 2.394 125.155 122.820 -0.099 0.000 2.384 46 A HA 0.380 4.700 4.320 0.001 0.000 0.312 46 A C 0.153 177.701 177.584 -0.060 0.000 1.113 46 A CA -0.655 51.322 52.037 -0.101 0.000 0.779 46 A CB 0.985 19.936 19.000 -0.082 0.000 1.307 46 A HN 0.540 nan 8.150 nan 0.000 0.436 47 D N 0.293 120.660 120.400 -0.055 0.000 2.264 47 D HA 0.016 4.657 4.640 0.001 0.000 0.208 47 D C 0.944 177.230 176.300 -0.024 0.000 0.966 47 D CA 2.023 56.001 54.000 -0.037 0.000 0.864 47 D CB 0.101 40.881 40.800 -0.034 0.000 0.933 47 D HN 0.650 nan 8.370 nan 0.000 0.499 51 K N 0.793 121.207 120.400 0.023 0.000 2.148 51 K HA 0.005 4.326 4.320 0.001 0.000 0.204 51 K C 1.987 178.627 176.600 0.067 0.000 1.050 51 K CA 0.671 56.978 56.287 0.033 0.000 0.942 51 K CB 0.187 32.690 32.500 0.004 0.000 0.724 51 K HN 0.006 nan 8.250 nan 0.000 0.446 52 L N 1.926 123.181 121.223 0.053 0.000 1.989 52 L HA -0.223 4.117 4.340 0.001 0.000 0.211 52 L C 2.178 179.115 176.870 0.112 0.000 1.071 52 L CA 1.939 56.831 54.840 0.087 0.000 0.749 52 L CB -0.502 41.587 42.059 0.050 0.000 0.890 52 L HN -0.066 nan 8.230 nan 0.000 0.431 53 K N -0.086 120.354 120.400 0.066 0.000 2.032 53 K HA -0.251 4.070 4.320 0.001 0.000 0.209 53 K C 1.970 178.602 176.600 0.053 0.000 1.048 53 K CA 2.116 58.431 56.287 0.048 0.000 0.927 53 K CB -0.870 31.647 32.500 0.029 0.000 0.712 53 K HN 0.496 nan 8.250 nan 0.000 0.441 54 D N -0.967 119.473 120.400 0.067 0.000 2.178 54 D HA -0.151 4.490 4.640 0.001 0.000 0.202 54 D C 1.663 178.017 176.300 0.090 0.000 0.974 54 D CA 0.814 54.852 54.000 0.062 0.000 0.841 54 D CB -0.181 40.658 40.800 0.065 0.000 0.953 54 D HN 0.284 nan 8.370 nan 0.000 0.478 55 F N 0.225 120.168 119.950 -0.012 0.000 2.187 55 F HA -0.046 4.482 4.527 0.001 0.000 0.295 55 F C 2.087 177.878 175.800 -0.014 0.000 1.091 55 F CA 0.810 58.800 58.000 -0.015 0.000 1.308 55 F CB -0.465 38.525 39.000 -0.018 0.000 1.030 55 F HN -0.149 nan 8.300 nan 0.000 0.487 56 V N -0.144 119.763 119.914 -0.011 0.000 2.255 56 V HA -0.336 3.785 4.120 0.001 0.000 0.247 56 V C 2.352 178.365 176.094 -0.136 0.000 1.051 56 V CA 2.556 64.793 62.300 -0.106 0.000 1.018 56 V CB -1.231 30.593 31.823 0.002 0.000 0.641 56 V HN 0.403 nan 8.190 nan 0.000 0.445 57 T N 0.049 114.559 114.554 -0.073 0.000 2.770 57 T HA -0.112 4.239 4.350 0.001 0.000 0.263 57 T C 1.587 176.238 174.700 -0.082 0.000 1.039 57 T CA 1.960 64.023 62.100 -0.061 0.000 1.142 57 T CB -0.334 68.517 68.868 -0.028 0.000 0.868 57 T HN 0.577 nan 8.240 nan 0.000 0.435 58 N N -0.268 118.383 118.700 -0.081 0.000 2.325 58 N HA 0.100 4.841 4.740 0.001 0.000 0.182 58 N C 1.481 176.921 175.510 -0.116 0.000 1.088 58 N CA 0.469 53.476 53.050 -0.073 0.000 0.879 58 N CB 0.438 38.906 38.487 -0.031 0.000 0.983 58 N HN 0.193 nan 8.380 nan 0.000 0.471 59 T N 0.117 114.533 114.554 -0.230 0.000 3.234 59 T HA 0.227 4.578 4.350 0.001 0.000 0.235 59 T C 1.840 176.326 174.700 -0.357 0.000 0.971 59 T CA 0.097 62.005 62.100 -0.320 0.000 1.292 59 T CB 0.044 68.622 68.868 -0.483 0.000 0.994 59 T HN -0.029 nan 8.240 nan 0.000 0.412 60 I N 1.236 121.493 120.570 -0.522 0.000 2.127 60 I HA -0.151 4.020 4.170 0.001 0.000 0.241 60 I C 2.447 178.451 176.117 -0.188 0.000 1.075 60 I CA 1.472 62.561 61.300 -0.352 0.000 1.334 60 I CB -0.329 37.472 38.000 -0.332 0.000 1.040 60 I HN 0.085 nan 8.210 nan 0.000 0.405 61 R N 0.679 121.083 120.500 -0.159 0.000 2.339 61 R HA -0.029 4.312 4.340 0.001 0.000 0.199 61 R C 1.414 177.669 176.300 -0.075 0.000 1.018 61 R CA 0.491 56.536 56.100 -0.091 0.000 1.036 61 R CB -0.026 30.232 30.300 -0.070 0.000 0.899 61 R HN 0.360 nan 8.270 nan 0.000 0.473 62 K N 0.112 120.458 120.400 -0.090 0.000 2.374 62 K HA 0.193 4.514 4.320 0.001 0.000 0.202 62 K C -0.117 176.448 176.600 -0.058 0.000 1.040 62 K CA -0.157 56.091 56.287 -0.064 0.000 1.085 62 K CB 0.628 33.091 32.500 -0.061 0.000 0.873 62 K HN 0.051 nan 8.250 nan 0.000 0.539 63 L N 3.010 124.191 121.223 -0.070 0.000 2.453 63 L HA 0.098 4.439 4.340 0.001 0.000 0.272 63 L C -2.175 174.676 176.870 -0.032 0.000 1.182 63 L CA -1.830 52.979 54.840 -0.052 0.000 0.858 63 L CB 0.017 42.041 42.059 -0.058 0.000 1.120 63 L HN -0.184 nan 8.230 nan 0.000 0.474 64 P HA 0.018 nan 4.420 nan 0.000 0.265 64 P C -0.271 177.025 177.300 -0.006 0.000 1.193 64 P CA 0.103 63.196 63.100 -0.012 0.000 0.765 64 P CB 0.405 32.100 31.700 -0.007 0.000 0.823 65 K N -1.266 119.132 120.400 -0.003 0.000 3.553 65 K HA -0.125 4.196 4.320 0.001 0.000 0.303 65 K C -0.363 176.240 176.600 0.004 0.000 1.327 65 K CA 0.304 56.593 56.287 0.003 0.000 0.983 65 K CB -2.063 30.442 32.500 0.008 0.000 1.275 65 K HN 0.212 nan 8.250 nan 0.000 0.453 66 V N 2.079 121.991 119.914 -0.004 0.000 2.439 66 V HA 0.068 4.189 4.120 0.001 0.000 0.271 66 V C 1.600 177.693 176.094 -0.000 0.000 1.040 66 V CA 0.394 62.692 62.300 -0.003 0.000 1.002 66 V CB 1.196 33.007 31.823 -0.021 0.000 1.000 66 V HN 0.273 nan 8.190 nan 0.000 0.477 67 R N 3.634 124.140 120.500 0.010 0.000 2.105 67 R HA 0.128 4.469 4.340 0.001 0.000 0.214 67 R C 0.648 176.957 176.300 0.015 0.000 1.091 67 R CA 1.025 57.132 56.100 0.012 0.000 1.007 67 R CB 0.493 30.803 30.300 0.017 0.000 0.912 67 R HN 0.782 nan 8.270 nan 0.000 0.450 68 S N -0.728 114.988 115.700 0.026 0.000 2.570 68 S HA 0.434 4.905 4.470 0.001 0.000 0.270 68 S C -0.774 173.848 174.600 0.037 0.000 1.149 68 S CA -0.573 57.646 58.200 0.031 0.000 0.837 68 S CB 2.044 65.272 63.200 0.046 0.000 1.124 68 S HN 0.252 nan 8.310 nan 0.000 0.465 69 T N -0.803 113.766 114.554 0.025 0.000 2.896 69 T HA 0.748 5.098 4.350 0.001 0.000 0.297 69 T C -1.147 173.558 174.700 0.008 0.000 1.108 69 T CA -0.840 61.267 62.100 0.013 0.000 1.004 69 T CB 1.581 70.442 68.868 -0.011 0.000 1.159 69 T HN 0.985 nan 8.240 nan 0.000 0.499 70 L N 2.001 123.211 121.223 -0.022 0.000 2.457 70 L HA 0.547 4.887 4.340 0.001 0.000 0.266 70 L C -0.380 176.454 176.870 -0.061 0.000 0.979 70 L CA -0.270 54.546 54.840 -0.040 0.000 0.857 70 L CB 1.560 43.575 42.059 -0.073 0.000 1.213 70 L HN 0.937 nan 8.230 nan 0.000 0.418 74 I N 4.917 125.487 120.570 -0.000 0.000 2.529 74 I HA 0.187 4.358 4.170 0.001 0.000 0.284 74 I C 0.441 176.558 176.117 -0.000 0.000 1.082 74 I CA -0.573 60.727 61.300 -0.001 0.000 1.406 74 I CB 1.233 39.233 38.000 -0.000 0.000 1.405 74 I HN 0.195 nan 8.210 nan 0.000 0.548 75 V N 6.803 126.717 119.914 -0.000 0.000 2.439 75 V HA 0.022 4.143 4.120 0.001 0.000 0.271 75 V C 0.503 176.597 176.094 -0.000 0.000 1.040 75 V CA -0.371 61.929 62.300 0.000 0.000 1.002 75 V CB 0.218 32.042 31.823 0.001 0.000 1.000 75 V HN 0.676 nan 8.190 nan 0.000 0.477 76 E N 3.595 123.794 120.200 -0.001 0.000 2.465 76 E HA 0.299 4.650 4.350 0.001 0.000 0.260 76 E C 1.264 177.863 176.600 -0.001 0.000 0.980 76 E CA 0.916 57.315 56.400 -0.001 0.000 0.927 76 E CB 0.508 30.207 29.700 -0.002 0.000 0.934 76 E HN 1.026 nan 8.360 nan 0.000 0.459 77 G N 3.467 112.266 108.800 -0.001 0.000 2.176 77 G HA2 -0.247 3.714 3.960 0.001 0.000 0.253 77 G HA3 -0.247 3.714 3.960 0.001 0.000 0.253 77 G C 0.353 175.253 174.900 0.000 0.000 0.979 77 G CA -0.067 45.033 45.100 -0.001 0.000 0.641 77 G HN 0.422 nan 8.290 nan 0.000 0.530 78 K N 0.459 120.859 120.400 0.000 0.000 3.239 78 K HA 0.518 4.838 4.320 0.001 0.000 0.204 78 K C -0.390 176.210 176.600 0.001 0.000 1.126 78 K CA 0.278 56.566 56.287 0.001 0.000 0.948 78 K CB 0.945 33.446 32.500 0.001 0.000 0.818 78 K HN 0.374 nan 8.250 nan 0.000 0.480 79 S N 1.164 116.864 115.700 0.001 0.000 2.614 79 S HA 0.642 5.113 4.470 0.001 0.000 0.275 79 S C -1.925 172.676 174.600 0.001 0.000 1.161 79 S CA -0.713 57.488 58.200 0.001 0.000 0.969 79 S CB 0.789 63.989 63.200 0.000 0.000 1.059 79 S HN 0.306 nan 8.310 nan 0.000 0.482 80 L N 5.430 126.655 121.223 0.003 0.000 2.470 80 L HA 0.781 5.122 4.340 0.001 0.000 0.268 80 L C -1.752 175.121 176.870 0.005 0.000 0.964 80 L CA -0.374 54.468 54.840 0.003 0.000 0.839 80 L CB 1.997 44.057 42.059 0.003 0.000 1.276 80 L HN 0.445 nan 8.230 nan 0.000 0.403 81 V N 5.399 125.316 119.914 0.005 0.000 2.357 81 V HA 0.484 4.604 4.120 0.001 0.000 0.284 81 V C 0.309 176.407 176.094 0.007 0.000 1.018 81 V CA -0.745 61.560 62.300 0.008 0.000 0.841 81 V CB 1.296 33.125 31.823 0.010 0.000 0.991 81 V HN 0.774 nan 8.190 nan 0.000 0.437 82 K N 0.000 120.405 120.400 0.008 0.000 0.000 82 K HA 0.000 4.321 4.320 0.001 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