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_H 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 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 S N -0.494 115.202 115.700 -0.007 0.000 2.575 3 S HA 0.871 5.341 4.470 0.000 0.000 0.278 3 S C -0.640 173.961 174.600 0.002 0.000 1.139 3 S CA 0.320 58.516 58.200 -0.007 0.000 0.954 3 S CB 1.434 64.629 63.200 -0.008 0.000 1.054 3 S HN 2.317 nan 8.310 nan 0.000 0.483 4 A N 3.863 126.687 122.820 0.007 0.000 2.572 4 A HA 0.787 5.107 4.320 0.000 0.000 0.295 4 A C -1.461 176.131 177.584 0.014 0.000 1.072 4 A CA -0.617 51.427 52.037 0.012 0.000 0.691 4 A CB 1.013 20.026 19.000 0.022 0.000 1.291 4 A HN 0.652 nan 8.150 nan 0.000 0.404 5 I N 1.924 122.497 120.570 0.005 0.000 2.359 5 I HA 0.446 4.616 4.170 0.000 0.000 0.294 5 I C -0.503 175.605 176.117 -0.015 0.000 0.987 5 I CA -0.519 60.782 61.300 0.003 0.000 1.225 5 I CB 1.163 39.158 38.000 -0.007 0.000 1.366 5 I HN 0.296 nan 8.210 nan 0.000 0.466 6 V N 7.160 127.070 119.914 -0.007 0.000 2.448 6 V HA 0.439 4.559 4.120 0.000 0.000 0.295 6 V C 0.057 176.113 176.094 -0.064 0.000 1.025 6 V CA -0.664 61.617 62.300 -0.031 0.000 0.859 6 V CB 2.221 34.048 31.823 0.006 0.000 0.988 6 V HN 0.439 nan 8.190 nan 0.000 0.431 7 L N 6.037 127.166 121.223 -0.157 0.000 2.272 7 L HA 0.602 4.942 4.340 0.000 0.000 0.289 7 L C -0.569 176.226 176.870 -0.125 0.000 1.032 7 L CA -0.225 54.461 54.840 -0.258 0.000 0.810 7 L CB 1.323 42.925 42.059 -0.762 0.000 1.205 7 L HN 0.478 nan 8.230 nan 0.000 0.422 8 I N 3.515 124.085 120.570 -0.001 0.000 2.404 8 I HA 0.318 4.489 4.170 0.000 0.000 0.293 8 I C -0.275 175.918 176.117 0.126 0.000 0.992 8 I CA -0.523 60.810 61.300 0.055 0.000 1.149 8 I CB 1.757 39.783 38.000 0.043 0.000 1.315 8 I HN 0.595 nan 8.210 nan 0.000 0.446 9 N N 4.333 123.106 118.700 0.122 0.000 2.400 9 N HA 0.362 5.102 4.740 0.000 0.000 0.288 9 N C -0.426 175.120 175.510 0.060 0.000 1.024 9 N CA -0.284 52.830 53.050 0.106 0.000 0.894 9 N CB 2.333 40.886 38.487 0.109 0.000 1.173 9 N HN 0.632 nan 8.380 nan 0.000 0.487 10 T N -1.330 113.253 114.554 0.048 0.000 2.936 10 T HA 0.271 4.621 4.350 0.000 0.000 0.282 10 T C -0.016 174.699 174.700 0.024 0.000 1.003 10 T CA -0.911 61.208 62.100 0.032 0.000 1.005 10 T CB 1.080 69.967 68.868 0.031 0.000 1.097 10 T HN 0.207 nan 8.240 nan 0.000 0.532 11 D N 1.112 121.522 120.400 0.017 0.000 2.443 11 D HA 0.338 4.978 4.640 0.000 0.000 0.234 11 D C 0.506 176.813 176.300 0.012 0.000 1.172 11 D CA 0.171 54.178 54.000 0.012 0.000 0.878 11 D CB 0.251 41.056 40.800 0.009 0.000 1.204 11 D HN 0.920 nan 8.370 nan 0.000 0.453 12 A N 0.762 123.587 122.820 0.009 0.000 2.520 12 A HA 0.458 4.778 4.320 0.000 0.000 0.245 12 A C 1.447 179.035 177.584 0.007 0.000 1.072 12 A CA 0.452 52.494 52.037 0.008 0.000 0.761 12 A CB -0.123 18.880 19.000 0.006 0.000 1.004 12 A HN 0.874 nan 8.150 nan 0.000 0.499 13 G N 1.336 110.139 108.800 0.005 0.000 2.159 13 G HA2 -0.120 3.840 3.960 0.000 0.000 0.256 13 G HA3 -0.120 3.840 3.960 0.000 0.000 0.256 13 G C 1.000 175.904 174.900 0.006 0.000 0.977 13 G CA 0.726 45.828 45.100 0.003 0.000 0.652 13 G HN 1.892 nan 8.290 nan 0.000 0.531 14 G N 0.349 109.155 108.800 0.010 0.000 3.126 14 G HA2 0.347 4.307 3.960 0.000 0.000 0.224 14 G HA3 0.347 4.307 3.960 0.000 0.000 0.224 14 G C 1.313 176.229 174.900 0.026 0.000 1.142 14 G CA 1.161 46.271 45.100 0.017 0.000 0.759 14 G HN 0.679 nan 8.290 nan 0.000 0.550 15 E N 1.711 121.922 120.200 0.019 0.000 2.110 15 E HA -0.151 4.199 4.350 0.000 0.000 0.193 15 E C 0.967 177.599 176.600 0.053 0.000 0.988 15 E CA 1.192 57.610 56.400 0.030 0.000 0.804 15 E CB -0.349 29.349 29.700 -0.004 0.000 0.745 15 E HN 0.225 nan 8.360 nan 0.000 0.458 16 D N 1.476 121.889 120.400 0.021 0.000 2.117 16 D HA -0.167 4.473 4.640 0.000 0.000 0.198 16 D C 1.927 178.305 176.300 0.130 0.000 0.982 16 D CA 1.365 55.388 54.000 0.038 0.000 0.828 16 D CB -0.304 40.490 40.800 -0.011 0.000 0.967 16 D HN 0.493 nan 8.370 nan 0.000 0.464 17 E N 0.740 120.989 120.200 0.082 0.000 2.051 17 E HA -0.145 4.205 4.350 0.000 0.000 0.192 17 E C 2.050 178.697 176.600 0.079 0.000 0.991 17 E CA 0.899 57.343 56.400 0.073 0.000 0.799 17 E CB 0.131 29.856 29.700 0.041 0.000 0.748 17 E HN -0.008 nan 8.360 nan 0.000 0.449 18 V N 0.966 120.929 119.914 0.080 0.000 2.343 18 V HA -0.227 3.893 4.120 0.000 0.000 0.247 18 V C 2.146 178.293 176.094 0.088 0.000 1.051 18 V CA 1.965 64.304 62.300 0.064 0.000 1.036 18 V CB -0.729 31.127 31.823 0.055 0.000 0.654 18 V HN 0.387 nan 8.190 nan 0.000 0.451 19 F N 1.352 121.296 119.950 -0.011 0.000 2.095 19 F HA -0.182 4.346 4.527 0.000 0.000 0.298 19 F C 2.484 178.275 175.800 -0.014 0.000 1.104 19 F CA 1.952 59.944 58.000 -0.014 0.000 1.232 19 F CB -0.169 38.819 39.000 -0.019 0.000 0.987 19 F HN 0.125 nan 8.300 nan 0.000 0.475 20 E N 0.534 120.795 120.200 0.102 0.000 2.077 20 E HA -0.176 4.175 4.350 0.000 0.000 0.193 20 E C 2.337 178.875 176.600 -0.103 0.000 0.989 20 E CA 0.839 57.222 56.400 -0.028 0.000 0.800 20 E CB -0.405 29.348 29.700 0.088 0.000 0.746 20 E HN 0.417 nan 8.360 nan 0.000 0.452 21 R N 0.545 121.012 120.500 -0.054 0.000 2.073 21 R HA -0.052 4.288 4.340 0.000 0.000 0.234 21 R C 2.626 178.881 176.300 -0.076 0.000 1.134 21 R CA 0.677 56.746 56.100 -0.051 0.000 0.952 21 R CB -0.917 29.367 30.300 -0.026 0.000 0.850 21 R HN 0.252 nan 8.270 nan 0.000 0.433 22 L N 1.368 122.525 121.223 -0.109 0.000 2.083 22 L HA -0.171 4.169 4.340 0.000 0.000 0.209 22 L C 2.585 179.362 176.870 -0.156 0.000 1.083 22 L CA 1.578 56.358 54.840 -0.099 0.000 0.752 22 L CB -0.494 41.502 42.059 -0.105 0.000 0.899 22 L HN 0.246 nan 8.230 nan 0.000 0.433 23 K N 0.221 120.439 120.400 -0.303 0.000 2.362 23 K HA -0.075 4.245 4.320 0.000 0.000 0.200 23 K C 1.254 177.751 176.600 -0.171 0.000 1.046 23 K CA 0.877 56.968 56.287 -0.326 0.000 0.952 23 K CB -0.061 32.103 32.500 -0.559 0.000 0.753 23 K HN 0.302 nan 8.250 nan 0.000 0.466 27 E N 1.720 121.699 120.200 -0.369 0.000 2.347 27 E HA 0.101 4.452 4.350 0.000 0.000 0.196 27 E C 0.084 176.476 176.600 -0.347 0.000 1.008 27 E CA 0.421 56.502 56.400 -0.532 0.000 0.852 27 E CB 0.166 29.102 29.700 -1.273 0.000 0.783 27 E HN 0.261 nan 8.360 nan 0.000 0.505 28 V N 2.255 122.046 119.914 -0.206 0.000 2.353 28 V HA 0.012 4.133 4.120 0.000 0.000 0.264 28 V C 1.279 177.321 176.094 -0.085 0.000 1.049 28 V CA 0.499 62.752 62.300 -0.079 0.000 0.896 28 V CB 0.774 32.591 31.823 -0.010 0.000 1.025 28 V HN 0.343 nan 8.190 nan 0.000 0.475 29 T N 1.085 115.598 114.554 -0.069 0.000 3.054 29 T HA 0.207 4.557 4.350 0.000 0.000 0.259 29 T C 0.474 175.143 174.700 -0.052 0.000 1.092 29 T CA 0.305 62.371 62.100 -0.057 0.000 1.121 29 T CB 0.427 69.270 68.868 -0.041 0.000 0.912 29 T HN 0.589 nan 8.240 nan 0.000 0.489 30 E N -0.387 119.780 120.200 -0.055 0.000 2.352 30 E HA 0.606 4.956 4.350 0.000 0.000 0.280 30 E C -2.187 174.320 176.600 -0.155 0.000 0.930 30 E CA -0.802 55.542 56.400 -0.092 0.000 0.765 30 E CB 3.275 33.004 29.700 0.049 0.000 1.219 30 E HN 0.075 nan 8.360 nan 0.000 0.434 31 V N 3.368 123.061 119.914 -0.369 0.000 2.891 31 V HA 0.535 4.656 4.120 0.000 0.000 0.304 31 V C -2.168 173.742 176.094 -0.306 0.000 1.171 31 V CA -0.406 61.752 62.300 -0.236 0.000 0.943 31 V CB 1.900 33.611 31.823 -0.186 0.000 1.037 31 V HN 0.796 nan 8.190 nan 0.000 0.427 32 H N 3.357 122.576 119.070 0.248 0.000 2.974 32 H HA 0.696 5.252 4.556 0.000 0.000 0.366 32 H C -0.839 174.560 175.328 0.119 0.000 1.155 32 H CA -0.641 55.526 56.048 0.199 0.000 1.186 32 H CB 2.170 31.989 29.762 0.096 0.000 1.799 32 H HN 0.562 nan 8.280 nan 0.000 0.541 33 V N 3.161 123.118 119.914 0.072 0.000 2.539 33 V HA 0.520 4.641 4.120 0.000 0.000 0.292 33 V C -0.095 175.947 176.094 -0.086 0.000 1.045 33 V CA -0.585 61.683 62.300 -0.053 0.000 0.945 33 V CB 1.422 33.100 31.823 -0.240 0.000 0.993 33 V HN 0.653 nan 8.190 nan 0.000 0.464 34 V N 1.811 121.671 119.914 -0.091 0.000 3.007 34 V HA 0.613 4.733 4.120 0.000 0.000 0.311 34 V C -1.377 174.632 176.094 -0.142 0.000 1.120 34 V CA -1.178 61.070 62.300 -0.086 0.000 0.980 34 V CB 1.768 33.620 31.823 0.049 0.000 1.033 34 V HN 0.595 nan 8.190 nan 0.000 0.429 35 Y N 2.108 122.420 120.300 0.020 0.000 2.336 35 Y HA 0.787 5.337 4.550 0.000 0.000 0.335 35 Y C 1.076 176.981 175.900 0.008 0.000 1.046 35 Y CA 1.364 59.468 58.100 0.008 0.000 1.198 35 Y CB 1.139 39.599 38.460 -0.001 0.000 1.182 35 Y HN 1.416 nan 8.280 nan 0.000 0.502 36 G N 0.411 109.293 108.800 0.137 0.000 2.320 36 G HA2 -0.087 3.873 3.960 0.000 0.000 0.274 36 G HA3 -0.087 3.873 3.960 0.000 0.000 0.274 36 G C -0.209 174.665 174.900 -0.045 0.000 1.324 36 G CA -0.396 44.731 45.100 0.046 0.000 0.957 36 G HN 0.644 nan 8.290 nan 0.000 0.481 37 V N -0.340 119.470 119.914 -0.173 0.000 2.867 37 V HA 0.206 4.326 4.120 0.000 0.000 0.260 37 V C 0.653 176.417 176.094 -0.551 0.000 1.099 37 V CA 1.690 63.763 62.300 -0.378 0.000 1.122 37 V CB -1.104 30.412 31.823 -0.512 0.000 0.708 37 V HN 0.510 nan 8.190 nan 0.000 0.490 38 Y N -0.407 119.909 120.300 0.027 0.000 2.567 38 Y HA 0.542 5.092 4.550 0.000 0.000 0.333 38 Y C 1.002 176.913 175.900 0.018 0.000 1.106 38 Y CA -1.167 56.947 58.100 0.023 0.000 1.157 38 Y CB 1.110 39.586 38.460 0.027 0.000 1.277 38 Y HN -0.034 nan 8.280 nan 0.000 0.490 39 D N 0.160 120.672 120.400 0.186 0.000 2.525 39 D HA 0.228 4.869 4.640 0.000 0.000 0.248 39 D C -0.084 176.264 176.300 0.081 0.000 1.000 39 D CA 1.023 55.075 54.000 0.087 0.000 0.923 39 D CB 0.959 41.795 40.800 0.062 0.000 1.101 39 D HN 0.326 nan 8.370 nan 0.000 0.493 40 I N 1.070 121.709 120.570 0.115 0.000 2.545 40 I HA 0.272 4.442 4.170 0.000 0.000 0.292 40 I C -0.887 175.300 176.117 0.117 0.000 1.040 40 I CA -0.919 60.456 61.300 0.125 0.000 1.068 40 I CB 3.184 41.262 38.000 0.129 0.000 1.251 40 I HN -0.384 nan 8.210 nan 0.000 0.424 41 V N 6.109 126.112 119.914 0.148 0.000 2.448 41 V HA 0.539 4.659 4.120 0.000 0.000 0.295 41 V C -0.253 175.942 176.094 0.167 0.000 1.025 41 V CA -0.688 61.690 62.300 0.130 0.000 0.859 41 V CB 1.837 33.740 31.823 0.133 0.000 0.988 41 V HN 0.516 nan 8.190 nan 0.000 0.431 42 V N 1.964 121.938 119.914 0.101 0.000 2.823 42 V HA 0.718 4.838 4.120 0.000 0.000 0.312 42 V C -0.628 175.508 176.094 0.070 0.000 1.072 42 V CA -1.075 61.275 62.300 0.082 0.000 0.937 42 V CB 1.854 33.715 31.823 0.064 0.000 1.013 42 V HN 0.827 nan 8.190 nan 0.000 0.430 43 K N 2.642 123.078 120.400 0.060 0.000 2.185 43 K HA 0.780 5.100 4.320 0.000 0.000 0.269 43 K C -1.418 175.193 176.600 0.018 0.000 0.987 43 K CA -0.568 55.743 56.287 0.040 0.000 0.865 43 K CB 1.911 34.436 32.500 0.042 0.000 1.090 43 K HN 0.741 nan 8.250 nan 0.000 0.450 44 V N 3.686 123.609 119.914 0.015 0.000 2.628 44 V HA 0.403 4.524 4.120 0.000 0.000 0.306 44 V C -0.774 175.289 176.094 -0.052 0.000 1.045 44 V CA -0.821 61.469 62.300 -0.016 0.000 0.905 44 V CB 1.833 33.699 31.823 0.072 0.000 0.997 44 V HN 0.786 nan 8.190 nan 0.000 0.436 45 E N 2.667 122.798 120.200 -0.114 0.000 2.234 45 E HA 0.803 5.153 4.350 0.000 0.000 0.266 45 E C -0.622 175.890 176.600 -0.146 0.000 0.877 45 E CA -0.395 55.946 56.400 -0.098 0.000 0.758 45 E CB 2.406 32.055 29.700 -0.085 0.000 1.170 45 E HN 0.830 nan 8.360 nan 0.000 0.415 46 A N 2.023 124.782 122.820 -0.101 0.000 2.515 46 A HA 0.491 4.812 4.320 0.000 0.000 0.296 46 A C 0.009 177.557 177.584 -0.059 0.000 1.094 46 A CA -0.599 51.378 52.037 -0.101 0.000 0.718 46 A CB 1.006 19.956 19.000 -0.082 0.000 1.307 46 A HN 0.396 nan 8.150 nan 0.000 0.408 47 D N 0.508 120.876 120.400 -0.053 0.000 2.348 47 D HA 0.064 4.705 4.640 0.000 0.000 0.216 47 D C 0.913 177.200 176.300 -0.022 0.000 0.970 47 D CA 1.838 55.816 54.000 -0.036 0.000 0.889 47 D CB 0.153 40.932 40.800 -0.034 0.000 0.912 47 D HN 0.663 nan 8.370 nan 0.000 0.524 51 K N 0.630 121.047 120.400 0.027 0.000 2.167 51 K HA 0.069 4.389 4.320 0.000 0.000 0.203 51 K C 1.941 178.586 176.600 0.076 0.000 1.052 51 K CA 0.487 56.797 56.287 0.040 0.000 0.956 51 K CB 0.287 32.793 32.500 0.011 0.000 0.735 51 K HN -0.014 nan 8.250 nan 0.000 0.451 52 L N 2.040 123.299 121.223 0.061 0.000 1.989 52 L HA -0.225 4.115 4.340 0.000 0.000 0.211 52 L C 2.184 179.126 176.870 0.120 0.000 1.071 52 L CA 1.945 56.843 54.840 0.097 0.000 0.749 52 L CB -0.477 41.616 42.059 0.056 0.000 0.890 52 L HN -0.072 nan 8.230 nan 0.000 0.431 53 K N -0.134 120.308 120.400 0.070 0.000 2.063 53 K HA -0.255 4.065 4.320 0.000 0.000 0.208 53 K C 1.945 178.576 176.600 0.050 0.000 1.048 53 K CA 2.096 58.412 56.287 0.049 0.000 0.928 53 K CB -0.792 31.725 32.500 0.029 0.000 0.713 53 K HN 0.532 nan 8.250 nan 0.000 0.442 54 D N -0.942 119.499 120.400 0.068 0.000 2.117 54 D HA -0.152 4.488 4.640 0.000 0.000 0.198 54 D C 1.736 178.084 176.300 0.080 0.000 0.982 54 D CA 0.873 54.909 54.000 0.060 0.000 0.828 54 D CB -0.242 40.596 40.800 0.065 0.000 0.967 54 D HN 0.257 nan 8.370 nan 0.000 0.464 55 F N 0.407 120.351 119.950 -0.011 0.000 2.113 55 F HA -0.114 4.413 4.527 0.000 0.000 0.297 55 F C 2.173 177.965 175.800 -0.014 0.000 1.103 55 F CA 1.035 59.027 58.000 -0.014 0.000 1.248 55 F CB -0.434 38.556 39.000 -0.016 0.000 0.999 55 F HN -0.129 nan 8.300 nan 0.000 0.475 56 V N -0.508 119.389 119.914 -0.028 0.000 2.295 56 V HA -0.303 3.818 4.120 0.000 0.000 0.246 56 V C 2.310 178.315 176.094 -0.148 0.000 1.049 56 V CA 2.453 64.686 62.300 -0.111 0.000 1.024 56 V CB -1.020 30.802 31.823 -0.001 0.000 0.648 56 V HN 0.404 nan 8.190 nan 0.000 0.447 57 T N -0.057 114.444 114.554 -0.087 0.000 2.809 57 T HA -0.089 4.261 4.350 0.000 0.000 0.260 57 T C 1.569 176.213 174.700 -0.093 0.000 1.039 57 T CA 1.796 63.854 62.100 -0.071 0.000 1.141 57 T CB -0.293 68.554 68.868 -0.035 0.000 0.869 57 T HN 0.552 nan 8.240 nan 0.000 0.437 58 N N -0.213 118.430 118.700 -0.096 0.000 2.373 58 N HA 0.104 4.844 4.740 0.000 0.000 0.181 58 N C 1.372 176.803 175.510 -0.130 0.000 1.082 58 N CA 0.481 53.481 53.050 -0.083 0.000 0.885 58 N CB 0.474 38.938 38.487 -0.039 0.000 0.977 58 N HN 0.196 nan 8.380 nan 0.000 0.462 59 T N -0.157 114.242 114.554 -0.257 0.000 3.286 59 T HA 0.235 4.585 4.350 0.000 0.000 0.237 59 T C 1.787 176.271 174.700 -0.359 0.000 0.969 59 T CA 0.005 61.897 62.100 -0.346 0.000 1.298 59 T CB 0.053 68.576 68.868 -0.576 0.000 1.053 59 T HN -0.053 nan 8.240 nan 0.000 0.402 60 I N 1.220 121.477 120.570 -0.521 0.000 2.142 60 I HA -0.121 4.049 4.170 0.000 0.000 0.240 60 I C 2.489 178.498 176.117 -0.181 0.000 1.078 60 I CA 1.428 62.529 61.300 -0.332 0.000 1.343 60 I CB -0.281 37.532 38.000 -0.311 0.000 1.046 60 I HN 0.067 nan 8.210 nan 0.000 0.405 61 R N 0.582 120.988 120.500 -0.158 0.000 2.339 61 R HA -0.021 4.319 4.340 0.000 0.000 0.199 61 R C 1.520 177.775 176.300 -0.076 0.000 1.018 61 R CA 0.513 56.558 56.100 -0.092 0.000 1.036 61 R CB 0.015 30.271 30.300 -0.073 0.000 0.899 61 R HN 0.347 nan 8.270 nan 0.000 0.473 62 K N 0.112 120.457 120.400 -0.093 0.000 2.358 62 K HA 0.183 4.503 4.320 0.000 0.000 0.200 62 K C 0.006 176.570 176.600 -0.060 0.000 1.030 62 K CA -0.134 56.113 56.287 -0.067 0.000 1.097 62 K CB 0.564 33.025 32.500 -0.065 0.000 0.862 62 K HN 0.066 nan 8.250 nan 0.000 0.534 63 L N 3.046 124.227 121.223 -0.071 0.000 2.485 63 L HA 0.052 4.392 4.340 0.000 0.000 0.275 63 L C -2.130 174.721 176.870 -0.031 0.000 1.207 63 L CA -1.697 53.113 54.840 -0.051 0.000 0.855 63 L CB -0.129 41.898 42.059 -0.052 0.000 1.114 63 L HN -0.174 nan 8.230 nan 0.000 0.485 64 P HA -0.020 nan 4.420 nan 0.000 0.264 64 P C -0.241 177.056 177.300 -0.006 0.000 1.183 64 P CA 0.270 63.364 63.100 -0.011 0.000 0.763 64 P CB 0.361 32.057 31.700 -0.007 0.000 0.807 65 K N -1.141 119.258 120.400 -0.002 0.000 3.553 65 K HA -0.121 4.199 4.320 0.000 0.000 0.303 65 K C -0.360 176.244 176.600 0.007 0.000 1.327 65 K CA 0.263 56.552 56.287 0.004 0.000 0.983 65 K CB -2.001 30.504 32.500 0.009 0.000 1.275 65 K HN 0.205 nan 8.250 nan 0.000 0.453 66 V N 2.094 122.008 119.914 -0.001 0.000 2.439 66 V HA 0.046 4.166 4.120 0.000 0.000 0.271 66 V C 1.600 177.695 176.094 0.002 0.000 1.040 66 V CA 0.509 62.809 62.300 -0.000 0.000 1.002 66 V CB 1.147 32.960 31.823 -0.016 0.000 1.000 66 V HN 0.273 nan 8.190 nan 0.000 0.477 67 R N 3.390 123.898 120.500 0.012 0.000 2.074 67 R HA 0.175 4.515 4.340 0.000 0.000 0.218 67 R C 0.447 176.758 176.300 0.017 0.000 1.137 67 R CA 0.593 56.701 56.100 0.014 0.000 0.998 67 R CB 0.445 30.758 30.300 0.021 0.000 0.895 67 R HN 0.645 nan 8.270 nan 0.000 0.442 68 S N -0.361 115.357 115.700 0.030 0.000 2.546 68 S HA 0.366 4.836 4.470 0.000 0.000 0.274 68 S C -1.208 173.411 174.600 0.032 0.000 1.121 68 S CA -0.711 57.510 58.200 0.035 0.000 0.887 68 S CB 2.205 65.441 63.200 0.060 0.000 1.094 68 S HN 0.429 nan 8.310 nan 0.000 0.474 69 T N -0.095 114.468 114.554 0.015 0.000 2.893 69 T HA 0.725 5.075 4.350 0.000 0.000 0.293 69 T C -1.102 173.590 174.700 -0.014 0.000 1.027 69 T CA -0.697 61.399 62.100 -0.006 0.000 0.988 69 T CB 1.136 69.991 68.868 -0.022 0.000 1.043 69 T HN 0.502 nan 8.240 nan 0.000 0.461 70 L N 2.966 124.159 121.223 -0.051 0.000 2.401 70 L HA 0.505 4.845 4.340 0.000 0.000 0.263 70 L C -0.175 176.649 176.870 -0.078 0.000 1.004 70 L CA -0.277 54.522 54.840 -0.067 0.000 0.881 70 L CB 1.206 43.195 42.059 -0.118 0.000 1.219 70 L HN 0.890 nan 8.230 nan 0.000 0.441 74 I N 4.916 125.486 120.570 0.000 0.000 2.474 74 I HA 0.184 4.355 4.170 0.000 0.000 0.287 74 I C 0.364 176.481 176.117 0.000 0.000 1.048 74 I CA -0.634 60.666 61.300 -0.000 0.000 1.383 74 I CB 1.407 39.408 38.000 0.000 0.000 1.412 74 I HN 0.187 nan 8.210 nan 0.000 0.531 75 V N 6.718 126.632 119.914 0.000 0.000 2.446 75 V HA -0.000 4.120 4.120 0.000 0.000 0.276 75 V C 0.607 176.701 176.094 0.000 0.000 1.030 75 V CA -0.222 62.078 62.300 0.001 0.000 1.033 75 V CB 0.514 32.337 31.823 0.001 0.000 0.993 75 V HN 0.712 nan 8.190 nan 0.000 0.477 76 E N 3.955 124.155 120.200 -0.000 0.000 2.376 76 E HA 0.358 4.708 4.350 0.000 0.000 0.266 76 E C 1.234 177.834 176.600 -0.001 0.000 1.009 76 E CA 0.786 57.186 56.400 -0.001 0.000 0.902 76 E CB 0.462 30.161 29.700 -0.002 0.000 0.972 76 E HN 0.973 nan 8.360 nan 0.000 0.439 77 G N 4.311 113.111 108.800 -0.001 0.000 2.175 77 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 77 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 77 G C 0.203 175.103 174.900 0.000 0.000 0.982 77 G CA 0.169 45.269 45.100 -0.000 0.000 0.641 77 G HN 0.479 nan 8.290 nan 0.000 0.527 78 K N 0.585 120.986 120.400 0.001 0.000 3.309 78 K HA 0.559 4.880 4.320 0.000 0.000 0.187 78 K C -0.464 176.137 176.600 0.001 0.000 1.085 78 K CA 0.205 56.493 56.287 0.001 0.000 0.867 78 K CB 0.854 33.355 32.500 0.002 0.000 0.846 78 K HN 0.352 nan 8.250 nan 0.000 0.522 79 S N 1.113 116.814 115.700 0.001 0.000 2.572 79 S HA 0.668 5.138 4.470 0.000 0.000 0.274 79 S C -1.976 172.625 174.600 0.002 0.000 1.150 79 S CA -0.681 57.520 58.200 0.002 0.000 0.944 79 S CB 0.840 64.040 63.200 0.001 0.000 1.071 79 S HN 0.275 nan 8.310 nan 0.000 0.479 80 L N 5.524 126.749 121.223 0.003 0.000 2.476 80 L HA 0.731 5.071 4.340 0.000 0.000 0.269 80 L C -1.663 175.211 176.870 0.006 0.000 0.965 80 L CA -0.363 54.479 54.840 0.004 0.000 0.845 80 L CB 1.878 43.940 42.059 0.004 0.000 1.259 80 L HN 0.462 nan 8.230 nan 0.000 0.403 81 V N 5.580 125.498 119.914 0.006 0.000 2.334 81 V HA 0.459 4.580 4.120 0.000 0.000 0.281 81 V C 0.476 176.575 176.094 0.008 0.000 1.016 81 V CA -0.840 61.466 62.300 0.010 0.000 0.832 81 V CB 1.216 33.045 31.823 0.011 0.000 0.999 81 V HN 0.738 nan 8.190 nan 0.000 0.439 82 K N 0.000 120.406 120.400 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 0.008 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000