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 3kxy_1_G DATA FIRST_RESID 1 DATA SEQUENCE MDLTSKVNRL LAEFAGRIGL PSLSLDEEGM ASLLFDEQVG VTLLLLAERE DATA SEQUENCE RLLLEADVVG IDVLGEGIFR QLASFNRHWH RFDLHFGFDE LTGKVQLYAQ DATA SEQUENCE ILAAQLTLEC FEATLANLLD HAEFWQRLLP CAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 D N 2.534 122.932 120.400 -0.003 0.000 2.363 2 D HA 0.177 4.817 4.640 -0.000 0.000 0.240 2 D C 0.833 177.130 176.300 -0.005 0.000 1.236 2 D CA -0.670 53.328 54.000 -0.003 0.000 0.927 2 D CB 0.837 41.635 40.800 -0.003 0.000 1.150 2 D HN 0.523 nan 8.370 nan 0.000 0.458 3 L N 0.233 121.453 121.223 -0.005 0.000 2.056 3 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 3 L C 2.029 178.892 176.870 -0.011 0.000 1.078 3 L CA 1.940 56.776 54.840 -0.007 0.000 0.749 3 L CB -1.160 40.897 42.059 -0.004 0.000 0.901 3 L HN 0.664 nan 8.230 nan 0.000 0.433 4 T N -0.532 114.016 114.554 -0.010 0.000 2.665 4 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 4 T C 1.980 176.670 174.700 -0.017 0.000 1.035 4 T CA 1.921 64.013 62.100 -0.012 0.000 1.151 4 T CB -0.476 68.387 68.868 -0.008 0.000 0.862 4 T HN 0.694 nan 8.240 nan 0.000 0.438 5 S N 1.088 116.780 115.700 -0.013 0.000 2.428 5 S HA 0.020 4.489 4.470 -0.000 0.000 0.230 5 S C 1.957 176.546 174.600 -0.018 0.000 1.014 5 S CA 0.613 58.805 58.200 -0.014 0.000 0.957 5 S CB -0.215 62.980 63.200 -0.009 0.000 0.784 5 S HN 0.177 nan 8.310 nan 0.000 0.499 6 K N 1.496 121.885 120.400 -0.019 0.000 2.097 6 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 6 K C 1.982 178.559 176.600 -0.038 0.000 1.050 6 K CA 1.285 57.559 56.287 -0.022 0.000 0.938 6 K CB -0.678 31.812 32.500 -0.016 0.000 0.718 6 K HN 0.404 nan 8.250 nan 0.000 0.442 7 V N 1.941 121.827 119.914 -0.047 0.000 2.488 7 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 7 V C 1.955 177.995 176.094 -0.090 0.000 1.046 7 V CA 1.372 63.623 62.300 -0.082 0.000 1.053 7 V CB -0.550 31.228 31.823 -0.075 0.000 0.679 7 V HN 0.282 nan 8.190 nan 0.000 0.458 8 N N 0.527 119.195 118.700 -0.054 0.000 2.205 8 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 8 N C 1.958 177.447 175.510 -0.035 0.000 1.015 8 N CA 1.211 54.236 53.050 -0.040 0.000 0.862 8 N CB -0.399 38.075 38.487 -0.022 0.000 0.986 8 N HN 0.313 nan 8.380 nan 0.000 0.429 9 R N 1.195 121.675 120.500 -0.034 0.000 2.092 9 R HA 0.094 4.434 4.340 -0.000 0.000 0.231 9 R C 2.114 178.397 176.300 -0.028 0.000 1.119 9 R CA 0.707 56.794 56.100 -0.022 0.000 0.970 9 R CB -0.771 29.519 30.300 -0.017 0.000 0.864 9 R HN 0.293 nan 8.270 nan 0.000 0.440 10 L N -0.358 120.826 121.223 -0.065 0.000 2.109 10 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 10 L C 1.724 178.533 176.870 -0.103 0.000 1.086 10 L CA 1.160 55.942 54.840 -0.096 0.000 0.760 10 L CB -0.073 41.878 42.059 -0.180 0.000 0.910 10 L HN 0.227 nan 8.230 nan 0.000 0.437 11 L N -0.475 120.672 121.223 -0.125 0.000 2.217 11 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 11 L C 2.718 179.636 176.870 0.081 0.000 1.107 11 L CA 0.745 55.559 54.840 -0.044 0.000 0.783 11 L CB -0.678 41.340 42.059 -0.069 0.000 0.919 11 L HN 0.314 nan 8.230 nan 0.000 0.442 12 A N -0.080 122.761 122.820 0.034 0.000 1.897 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 12 A C 2.275 179.887 177.584 0.048 0.000 1.181 12 A CA 1.555 53.614 52.037 0.036 0.000 0.620 12 A CB -0.356 18.653 19.000 0.015 0.000 0.821 12 A HN 0.428 nan 8.150 nan 0.000 0.443 13 E N -1.297 118.938 120.200 0.059 0.000 2.106 13 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 13 E C 1.740 178.410 176.600 0.116 0.000 0.984 13 E CA 1.172 57.614 56.400 0.069 0.000 0.806 13 E CB -0.248 29.492 29.700 0.066 0.000 0.750 13 E HN 0.568 nan 8.360 nan 0.000 0.458 14 F N 1.246 121.206 119.950 0.016 0.000 2.134 14 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 14 F C 1.977 177.823 175.800 0.076 0.000 1.097 14 F CA 1.513 59.558 58.000 0.075 0.000 1.264 14 F CB -0.555 38.507 39.000 0.103 0.000 1.001 14 F HN 0.080 nan 8.300 nan 0.000 0.479 15 A N 0.511 123.305 122.820 -0.042 0.000 1.877 15 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 15 A C 2.533 180.030 177.584 -0.145 0.000 1.186 15 A CA 1.687 53.640 52.037 -0.141 0.000 0.620 15 A CB -1.857 17.137 19.000 -0.012 0.000 0.822 15 A HN 0.502 nan 8.150 nan 0.000 0.443 16 G N -0.643 108.116 108.800 -0.068 0.000 2.485 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.221 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.221 16 G C 1.737 176.595 174.900 -0.070 0.000 1.115 16 G CA 0.973 46.042 45.100 -0.051 0.000 0.751 16 G HN 0.604 nan 8.290 nan 0.000 0.567 17 R N 0.071 120.509 120.500 -0.102 0.000 2.093 17 R HA 0.108 4.448 4.340 -0.000 0.000 0.224 17 R C 2.574 178.794 176.300 -0.133 0.000 1.101 17 R CA 1.300 57.346 56.100 -0.091 0.000 0.979 17 R CB -0.335 29.934 30.300 -0.052 0.000 0.877 17 R HN 0.648 nan 8.270 nan 0.000 0.441 18 I N -3.702 116.719 120.570 -0.249 0.000 3.427 18 I HA 0.355 4.524 4.170 -0.000 0.000 0.288 18 I C 0.883 176.921 176.117 -0.133 0.000 1.249 18 I CA 0.790 61.961 61.300 -0.215 0.000 1.421 18 I CB 0.603 38.387 38.000 -0.360 0.000 1.086 18 I HN 0.222 nan 8.210 nan 0.000 0.448 19 G N 2.031 110.758 108.800 -0.121 0.000 2.143 19 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.175 19 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.175 19 G C -0.181 174.678 174.900 -0.069 0.000 1.004 19 G CA -0.290 44.765 45.100 -0.075 0.000 0.671 19 G HN 0.292 nan 8.290 nan 0.000 0.512 20 L N 0.147 121.318 121.223 -0.087 0.000 2.307 20 L HA 0.363 4.703 4.340 -0.000 0.000 0.282 20 L C -0.586 176.260 176.870 -0.041 0.000 1.051 20 L CA -2.121 52.682 54.840 -0.060 0.000 0.804 20 L CB 1.511 43.534 42.059 -0.060 0.000 1.197 20 L HN -0.122 nan 8.230 nan 0.000 0.431 21 P HA -0.116 nan 4.420 nan 0.000 0.216 21 P C -0.131 177.162 177.300 -0.011 0.000 1.153 21 P CA 0.931 64.021 63.100 -0.018 0.000 0.858 21 P CB 0.251 31.943 31.700 -0.014 0.000 0.789 22 S N -2.717 112.980 115.700 -0.006 0.000 2.611 22 S HA 0.639 5.109 4.470 -0.000 0.000 0.268 22 S C -1.843 172.769 174.600 0.019 0.000 1.156 22 S CA -0.878 57.325 58.200 0.005 0.000 0.817 22 S CB 1.403 64.606 63.200 0.004 0.000 1.122 22 S HN -0.047 nan 8.310 nan 0.000 0.466 23 L N 1.490 122.733 121.223 0.032 0.000 2.676 23 L HA 0.778 5.118 4.340 -0.000 0.000 0.262 23 L C -0.969 175.922 176.870 0.035 0.000 0.932 23 L CA 0.422 55.293 54.840 0.052 0.000 0.932 23 L CB 1.618 43.743 42.059 0.111 0.000 1.355 23 L HN 1.323 nan 8.230 nan 0.000 0.421 24 S N 3.669 119.385 115.700 0.026 0.000 2.638 24 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 24 S C -0.859 173.748 174.600 0.011 0.000 1.157 24 S CA -1.066 57.140 58.200 0.011 0.000 0.826 24 S CB 1.381 64.585 63.200 0.006 0.000 1.139 24 S HN 0.597 nan 8.310 nan 0.000 0.474 25 L N 1.281 122.506 121.223 0.003 0.000 2.421 25 L HA 0.511 4.851 4.340 -0.000 0.000 0.263 25 L C 0.111 176.985 176.870 0.007 0.000 1.122 25 L CA -0.896 53.947 54.840 0.006 0.000 0.804 25 L CB 0.447 42.506 42.059 -0.000 0.000 1.150 25 L HN 0.664 nan 8.230 nan 0.000 0.457 26 D N 0.305 120.711 120.400 0.010 0.000 2.380 26 D HA 0.017 4.657 4.640 -0.000 0.000 0.254 26 D C 0.931 177.234 176.300 0.005 0.000 1.288 26 D CA -0.194 53.811 54.000 0.008 0.000 1.008 26 D CB 0.542 41.348 40.800 0.010 0.000 1.099 26 D HN 0.443 nan 8.370 nan 0.000 0.537 27 E N 0.043 120.246 120.200 0.004 0.000 2.204 27 E HA -0.099 4.250 4.350 -0.000 0.000 0.194 27 E C 1.165 177.767 176.600 0.003 0.000 0.989 27 E CA 0.855 57.256 56.400 0.003 0.000 0.824 27 E CB 0.073 29.774 29.700 0.002 0.000 0.756 27 E HN 0.309 nan 8.360 nan 0.000 0.477 28 E N -0.323 119.880 120.200 0.004 0.000 2.489 28 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 28 E C 0.581 177.185 176.600 0.006 0.000 1.057 28 E CA 0.568 56.971 56.400 0.004 0.000 0.866 28 E CB 0.392 30.095 29.700 0.005 0.000 0.916 28 E HN 0.287 nan 8.360 nan 0.000 0.500 29 G N 1.961 110.765 108.800 0.006 0.000 2.289 29 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 29 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 29 G C 0.071 174.979 174.900 0.014 0.000 1.089 29 G CA 0.555 45.660 45.100 0.007 0.000 0.939 29 G HN 0.117 nan 8.290 nan 0.000 0.499 30 M N -0.561 119.049 119.600 0.017 0.000 2.591 30 M HA 0.771 5.251 4.480 -0.000 0.000 0.306 30 M C -0.090 176.229 176.300 0.031 0.000 1.190 30 M CA -0.420 54.895 55.300 0.026 0.000 0.889 30 M CB 2.697 35.312 32.600 0.025 0.000 1.728 30 M HN 0.957 nan 8.290 nan 0.000 0.458 31 A N 1.200 124.047 122.820 0.045 0.000 2.513 31 A HA 0.777 5.096 4.320 -0.000 0.000 0.296 31 A C -1.303 176.321 177.584 0.068 0.000 1.052 31 A CA -0.607 51.461 52.037 0.052 0.000 0.714 31 A CB 1.605 20.639 19.000 0.057 0.000 1.279 31 A HN 0.659 nan 8.150 nan 0.000 0.397 32 S N 0.955 116.687 115.700 0.054 0.000 2.532 32 S HA 0.865 5.334 4.470 -0.000 0.000 0.301 32 S C -0.559 174.058 174.600 0.030 0.000 1.083 32 S CA -0.466 57.767 58.200 0.054 0.000 1.025 32 S CB 1.210 64.434 63.200 0.039 0.000 1.056 32 S HN 0.611 nan 8.310 nan 0.000 0.494 33 L N 1.737 122.970 121.223 0.017 0.000 2.327 33 L HA 0.707 5.047 4.340 -0.000 0.000 0.258 33 L C -1.533 175.231 176.870 -0.177 0.000 1.024 33 L CA -1.037 53.728 54.840 -0.124 0.000 0.825 33 L CB 1.639 43.571 42.059 -0.212 0.000 1.386 33 L HN 0.406 nan 8.230 nan 0.000 0.417 34 L N 1.313 122.336 121.223 -0.333 0.000 2.406 34 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 34 L C -1.497 175.192 176.870 -0.301 0.000 0.982 34 L CA 0.058 54.779 54.840 -0.198 0.000 0.843 34 L CB 1.168 43.176 42.059 -0.083 0.000 1.225 34 L HN 0.202 nan 8.230 nan 0.000 0.412 35 F N 4.032 124.005 119.950 0.040 0.000 2.410 35 F HA 0.372 4.899 4.527 -0.000 0.000 0.349 35 F C 0.960 176.776 175.800 0.028 0.000 1.117 35 F CA -0.421 57.602 58.000 0.038 0.000 1.104 35 F CB 0.928 39.953 39.000 0.042 0.000 1.122 35 F HN 0.558 nan 8.300 nan 0.000 0.483 36 D N 1.937 122.438 120.400 0.168 0.000 2.882 36 D HA -0.273 4.366 4.640 -0.000 0.000 0.229 36 D C 0.484 176.825 176.300 0.069 0.000 1.167 36 D CA 1.458 55.520 54.000 0.103 0.000 0.759 36 D CB -1.015 39.849 40.800 0.107 0.000 1.088 36 D HN 0.912 nan 8.370 nan 0.000 0.425 37 E N -2.526 117.705 120.200 0.052 0.000 3.170 37 E HA -0.349 4.001 4.350 -0.000 0.000 0.284 37 E C 1.054 177.680 176.600 0.044 0.000 0.967 37 E CA 1.424 57.843 56.400 0.032 0.000 0.919 37 E CB -1.060 28.652 29.700 0.021 0.000 1.469 37 E HN 0.601 nan 8.360 nan 0.000 0.444 38 Q N -0.894 118.948 119.800 0.069 0.000 2.577 38 Q HA 0.175 4.515 4.340 -0.000 0.000 0.242 38 Q C 0.063 176.114 176.000 0.084 0.000 0.818 38 Q CA 0.374 56.217 55.803 0.065 0.000 0.962 38 Q CB 1.304 30.077 28.738 0.059 0.000 1.272 38 Q HN 0.068 nan 8.270 nan 0.000 0.593 39 V N 1.893 121.886 119.914 0.131 0.000 2.333 39 V HA 0.506 4.626 4.120 -0.000 0.000 0.274 39 V C 0.129 176.355 176.094 0.220 0.000 1.028 39 V CA -0.600 61.792 62.300 0.153 0.000 0.851 39 V CB 0.848 32.757 31.823 0.143 0.000 1.000 39 V HN 0.245 nan 8.190 nan 0.000 0.456 40 G N 3.885 112.771 108.800 0.144 0.000 2.338 40 G HA2 0.561 4.520 3.960 -0.000 0.000 0.298 40 G HA3 0.561 4.520 3.960 -0.000 0.000 0.298 40 G C -0.830 174.166 174.900 0.160 0.000 1.140 40 G CA -0.274 44.907 45.100 0.136 0.000 0.860 40 G HN 0.533 nan 8.290 nan 0.000 0.470 41 V N 1.717 121.758 119.914 0.211 0.000 2.656 41 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 41 V C -0.021 176.165 176.094 0.153 0.000 1.051 41 V CA -0.621 61.801 62.300 0.204 0.000 0.893 41 V CB 2.187 34.218 31.823 0.346 0.000 0.999 41 V HN 0.797 nan 8.190 nan 0.000 0.426 42 T N 5.785 120.411 114.554 0.119 0.000 2.824 42 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 42 T C -0.514 174.250 174.700 0.108 0.000 0.993 42 T CA -0.408 61.753 62.100 0.102 0.000 0.967 42 T CB 1.182 70.097 68.868 0.079 0.000 0.960 42 T HN 0.376 nan 8.240 nan 0.000 0.441 43 L N 3.757 125.045 121.223 0.108 0.000 2.289 43 L HA 0.617 4.957 4.340 -0.000 0.000 0.285 43 L C -0.703 176.211 176.870 0.074 0.000 1.049 43 L CA -0.841 54.065 54.840 0.110 0.000 0.804 43 L CB 0.816 42.953 42.059 0.130 0.000 1.195 43 L HN 0.391 nan 8.230 nan 0.000 0.428 44 L N 4.789 126.052 121.223 0.067 0.000 2.372 44 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 44 L C -0.749 176.142 176.870 0.035 0.000 0.989 44 L CA -0.452 54.413 54.840 0.043 0.000 0.841 44 L CB 2.045 44.125 42.059 0.035 0.000 1.225 44 L HN 0.405 nan 8.230 nan 0.000 0.414 45 L N 5.340 126.578 121.223 0.024 0.000 2.260 45 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 45 L C -0.637 176.240 176.870 0.011 0.000 1.057 45 L CA 0.140 54.990 54.840 0.016 0.000 0.811 45 L CB 0.730 42.793 42.059 0.006 0.000 1.184 45 L HN 0.458 nan 8.230 nan 0.000 0.429 46 L N 6.945 128.175 121.223 0.012 0.000 2.314 46 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 46 L C 1.415 178.289 176.870 0.006 0.000 1.068 46 L CA -0.289 54.555 54.840 0.007 0.000 0.894 46 L CB 0.874 42.937 42.059 0.007 0.000 1.275 46 L HN 0.887 nan 8.230 nan 0.000 0.432 47 A N 1.934 124.756 122.820 0.004 0.000 2.019 47 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 47 A C 1.974 179.560 177.584 0.003 0.000 1.164 47 A CA 1.433 53.472 52.037 0.003 0.000 0.644 47 A CB -0.055 18.945 19.000 0.001 0.000 0.805 47 A HN 0.731 nan 8.150 nan 0.000 0.449 48 E N -0.005 120.196 120.200 0.002 0.000 2.028 48 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 48 E C 1.833 178.435 176.600 0.003 0.000 0.988 48 E CA 1.164 57.564 56.400 0.001 0.000 0.799 48 E CB -0.174 29.526 29.700 -0.001 0.000 0.755 48 E HN 0.354 nan 8.360 nan 0.000 0.447 49 R N 0.664 121.167 120.500 0.005 0.000 2.317 49 R HA 0.143 4.483 4.340 -0.000 0.000 0.208 49 R C -0.361 175.946 176.300 0.011 0.000 0.914 49 R CA 0.028 56.133 56.100 0.007 0.000 1.060 49 R CB -0.452 29.853 30.300 0.008 0.000 1.015 49 R HN 0.284 nan 8.270 nan 0.000 0.498 50 E N 1.681 121.887 120.200 0.010 0.000 2.291 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.181 50 E C -0.698 175.913 176.600 0.019 0.000 1.480 50 E CA 0.633 57.041 56.400 0.012 0.000 0.674 50 E CB -1.081 28.625 29.700 0.011 0.000 1.108 50 E HN 0.479 nan 8.360 nan 0.000 0.357 51 R N -0.309 120.205 120.500 0.022 0.000 2.594 51 R HA 0.576 4.915 4.340 -0.000 0.000 0.265 51 R C -1.555 174.767 176.300 0.037 0.000 1.070 51 R CA -1.168 54.952 56.100 0.033 0.000 0.909 51 R CB 0.897 31.220 30.300 0.037 0.000 1.243 51 R HN 0.029 nan 8.270 nan 0.000 0.455 52 L N 3.361 124.614 121.223 0.051 0.000 2.275 52 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 52 L C -1.033 175.882 176.870 0.075 0.000 1.046 52 L CA -0.499 54.379 54.840 0.063 0.000 0.805 52 L CB 1.187 43.296 42.059 0.084 0.000 1.193 52 L HN 0.626 nan 8.230 nan 0.000 0.426 53 L N 6.001 127.265 121.223 0.068 0.000 2.343 53 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 53 L C -0.752 176.172 176.870 0.089 0.000 1.056 53 L CA -0.711 54.171 54.840 0.071 0.000 0.804 53 L CB 1.287 43.374 42.059 0.045 0.000 1.203 53 L HN 0.520 nan 8.230 nan 0.000 0.440 54 L N 2.537 123.816 121.223 0.093 0.000 2.415 54 L HA 0.429 4.768 4.340 -0.000 0.000 0.268 54 L C -0.557 176.378 176.870 0.108 0.000 0.984 54 L CA -0.410 54.479 54.840 0.083 0.000 0.853 54 L CB 1.807 43.882 42.059 0.027 0.000 1.215 54 L HN 0.610 nan 8.230 nan 0.000 0.419 55 E N 2.469 122.745 120.200 0.128 0.000 2.266 55 E HA 0.723 5.073 4.350 -0.000 0.000 0.277 55 E C -0.484 176.137 176.600 0.035 0.000 1.018 55 E CA -0.604 55.882 56.400 0.143 0.000 0.840 55 E CB 2.412 32.230 29.700 0.197 0.000 1.082 55 E HN 0.616 nan 8.360 nan 0.000 0.395 56 A N 3.162 125.942 122.820 -0.066 0.000 2.385 56 A HA 0.301 4.620 4.320 -0.000 0.000 0.290 56 A C -1.297 176.243 177.584 -0.074 0.000 1.094 56 A CA -0.953 51.050 52.037 -0.056 0.000 0.729 56 A CB 0.925 19.870 19.000 -0.092 0.000 1.194 56 A HN 0.498 nan 8.150 nan 0.000 0.442 57 D N 2.520 122.916 120.400 -0.008 0.000 2.371 57 D HA 0.325 4.964 4.640 -0.000 0.000 0.256 57 D C 1.198 177.509 176.300 0.019 0.000 1.193 57 D CA 0.076 54.076 54.000 0.000 0.000 0.881 57 D CB 1.571 42.385 40.800 0.022 0.000 1.143 57 D HN 0.154 nan 8.370 nan 0.000 0.473 58 V N 2.340 122.271 119.914 0.028 0.000 2.543 58 V HA 0.095 4.215 4.120 -0.000 0.000 0.232 58 V C 0.782 176.921 176.094 0.076 0.000 1.087 58 V CA 0.559 62.902 62.300 0.072 0.000 1.113 58 V CB 0.014 31.910 31.823 0.122 0.000 0.779 58 V HN 0.511 nan 8.190 nan 0.000 0.495 59 V N -2.545 117.417 119.914 0.080 0.000 3.160 59 V HA 0.946 5.066 4.120 -0.000 0.000 0.310 59 V C -0.117 176.023 176.094 0.076 0.000 1.181 59 V CA -0.388 61.951 62.300 0.065 0.000 1.047 59 V CB 1.125 32.979 31.823 0.052 0.000 1.068 59 V HN 0.366 nan 8.190 nan 0.000 0.441 60 G N -0.358 108.480 108.800 0.063 0.000 2.400 60 G HA2 0.526 4.486 3.960 -0.000 0.000 0.301 60 G HA3 0.526 4.486 3.960 -0.000 0.000 0.301 60 G C 0.363 175.320 174.900 0.094 0.000 1.154 60 G CA -0.435 44.715 45.100 0.082 0.000 0.852 60 G HN 1.090 nan 8.290 nan 0.000 0.511 61 I N 0.802 121.471 120.570 0.166 0.000 2.756 61 I HA -0.111 4.059 4.170 -0.000 0.000 0.262 61 I C 2.010 178.164 176.117 0.061 0.000 1.225 61 I CA 1.267 62.652 61.300 0.142 0.000 1.472 61 I CB 0.108 38.287 38.000 0.299 0.000 1.094 61 I HN 0.639 nan 8.210 nan 0.000 0.454 62 D N 0.296 120.734 120.400 0.064 0.000 2.269 62 D HA -0.132 4.507 4.640 -0.000 0.000 0.208 62 D C 1.679 177.985 176.300 0.010 0.000 0.963 62 D CA 0.980 55.002 54.000 0.036 0.000 0.864 62 D CB -0.566 40.257 40.800 0.039 0.000 0.936 62 D HN 0.300 nan 8.370 nan 0.000 0.505 63 V N 0.089 120.006 119.914 0.004 0.000 3.647 63 V HA 0.160 4.280 4.120 -0.000 0.000 0.279 63 V C 0.951 177.023 176.094 -0.036 0.000 1.314 63 V CA -0.013 62.280 62.300 -0.013 0.000 1.125 63 V CB -0.395 31.423 31.823 -0.008 0.000 0.907 63 V HN 0.133 nan 8.190 nan 0.000 0.434 64 L N 1.067 122.258 121.223 -0.052 0.000 2.295 64 L HA 0.675 5.014 4.340 -0.000 0.000 0.285 64 L C 0.880 177.684 176.870 -0.111 0.000 1.035 64 L CA -0.300 54.478 54.840 -0.103 0.000 0.806 64 L CB 1.225 43.183 42.059 -0.169 0.000 1.214 64 L HN 0.249 nan 8.230 nan 0.000 0.426 65 G N 1.739 110.473 108.800 -0.109 0.000 2.503 65 G HA2 0.248 4.207 3.960 -0.000 0.000 0.257 65 G HA3 0.248 4.207 3.960 -0.000 0.000 0.257 65 G C -0.104 174.714 174.900 -0.136 0.000 1.214 65 G CA -0.489 44.553 45.100 -0.095 0.000 0.839 65 G HN 0.520 nan 8.290 nan 0.000 0.559 66 E N -0.357 119.782 120.200 -0.101 0.000 2.409 66 E HA 0.336 4.685 4.350 -0.000 0.000 0.257 66 E C 1.280 177.821 176.600 -0.098 0.000 1.150 66 E CA 0.979 57.317 56.400 -0.103 0.000 0.942 66 E CB 0.903 30.582 29.700 -0.035 0.000 0.979 66 E HN 1.063 nan 8.360 nan 0.000 0.447 67 G N 0.710 109.461 108.800 -0.082 0.000 2.175 67 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 67 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 67 G C 0.948 175.791 174.900 -0.094 0.000 0.982 67 G CA 0.337 45.406 45.100 -0.052 0.000 0.641 67 G HN 0.475 nan 8.290 nan 0.000 0.527 68 I N -0.017 120.421 120.570 -0.220 0.000 2.500 68 I HA 0.061 4.231 4.170 -0.000 0.000 0.252 68 I C 2.358 178.316 176.117 -0.265 0.000 1.142 68 I CA 0.781 61.916 61.300 -0.276 0.000 1.451 68 I CB -0.350 37.416 38.000 -0.390 0.000 1.093 68 I HN 0.130 nan 8.210 nan 0.000 0.430 69 F N 1.225 121.090 119.950 -0.142 0.000 2.250 69 F HA -0.235 4.292 4.527 -0.001 0.000 0.301 69 F C 2.602 178.340 175.800 -0.104 0.000 1.077 69 F CA 1.251 59.160 58.000 -0.152 0.000 1.348 69 F CB -0.737 38.168 39.000 -0.159 0.000 1.040 69 F HN 0.002 nan 8.300 nan 0.000 0.509 70 R N 0.795 121.348 120.500 0.088 0.000 2.073 70 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 70 R C 1.910 178.235 176.300 0.041 0.000 1.120 70 R CA 1.512 57.647 56.100 0.059 0.000 0.967 70 R CB -0.670 29.657 30.300 0.044 0.000 0.862 70 R HN 0.349 nan 8.270 nan 0.000 0.436 71 Q N -0.315 119.487 119.800 0.002 0.000 2.297 71 Q HA -0.004 4.335 4.340 -0.000 0.000 0.204 71 Q C 1.894 177.875 176.000 -0.032 0.000 0.962 71 Q CA 0.984 56.796 55.803 0.015 0.000 0.879 71 Q CB 0.084 28.825 28.738 0.006 0.000 0.947 71 Q HN 0.339 nan 8.270 nan 0.000 0.462 72 L N -0.263 120.872 121.223 -0.147 0.000 2.131 72 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 72 L C 2.432 179.333 176.870 0.052 0.000 1.087 72 L CA 0.670 55.329 54.840 -0.303 0.000 0.767 72 L CB -0.454 41.333 42.059 -0.453 0.000 0.917 72 L HN 0.173 nan 8.230 nan 0.000 0.441 73 A N -0.356 122.518 122.820 0.090 0.000 1.898 73 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 73 A C 2.476 180.157 177.584 0.162 0.000 1.181 73 A CA 1.864 53.979 52.037 0.131 0.000 0.620 73 A CB -0.551 18.499 19.000 0.084 0.000 0.819 73 A HN 0.337 nan 8.150 nan 0.000 0.442 74 S N -1.134 114.661 115.700 0.158 0.000 2.419 74 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 74 S C 1.562 176.330 174.600 0.281 0.000 1.019 74 S CA 1.408 59.720 58.200 0.186 0.000 0.982 74 S CB -0.486 62.820 63.200 0.176 0.000 0.789 74 S HN 0.635 nan 8.310 nan 0.000 0.490 75 F N 3.266 123.325 119.950 0.183 0.000 2.128 75 F HA -0.072 4.455 4.527 -0.001 0.000 0.295 75 F C 1.845 177.850 175.800 0.342 0.000 1.100 75 F CA 1.182 59.354 58.000 0.287 0.000 1.260 75 F CB -0.399 38.748 39.000 0.244 0.000 1.009 75 F HN 0.093 nan 8.300 nan 0.000 0.476 76 N N 0.836 119.819 118.700 0.473 0.000 2.348 76 N HA -0.227 4.513 4.740 -0.000 0.000 0.185 76 N C 1.902 177.541 175.510 0.215 0.000 1.019 76 N CA 1.160 54.417 53.050 0.345 0.000 0.880 76 N CB -0.649 37.975 38.487 0.228 0.000 0.965 76 N HN 0.425 nan 8.380 nan 0.000 0.437 77 R N 0.341 120.909 120.500 0.114 0.000 2.120 77 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 77 R C 0.196 176.441 176.300 -0.091 0.000 1.123 77 R CA 1.227 57.313 56.100 -0.023 0.000 0.975 77 R CB 0.012 30.207 30.300 -0.175 0.000 0.866 77 R HN 0.372 nan 8.270 nan 0.000 0.446 78 H N -1.137 117.994 119.070 0.102 0.000 2.481 78 H HA 0.007 4.563 4.556 -0.000 0.000 0.273 78 H C 0.346 175.405 175.328 -0.449 0.000 1.145 78 H CA -0.222 55.666 56.048 -0.266 0.000 0.964 78 H CB -0.266 29.325 29.762 -0.286 0.000 1.722 78 H HN 0.480 nan 8.280 nan 0.000 0.573 79 W N 1.759 122.895 121.300 -0.274 0.000 2.392 79 W HA -0.151 4.509 4.660 0.000 0.000 0.279 79 W C 1.870 178.339 176.519 -0.084 0.000 1.225 79 W CA 1.117 58.383 57.345 -0.131 0.000 1.233 79 W CB -0.559 28.967 29.460 0.109 0.000 1.122 79 W HN 0.253 nan 8.180 nan 0.000 0.561 80 H N 0.603 118.959 119.070 -1.189 0.000 2.521 80 H HA 0.122 4.677 4.556 -0.001 0.000 0.286 80 H C 1.378 176.343 175.328 -0.604 0.000 1.034 80 H CA 1.213 56.563 56.048 -1.164 0.000 1.278 80 H CB -0.616 28.424 29.762 -1.203 0.000 1.386 80 H HN 0.329 nan 8.280 nan 0.000 0.567 81 R N -0.282 119.705 120.500 -0.855 0.000 2.236 81 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 81 R C 0.489 176.182 176.300 -1.012 0.000 1.036 81 R CA 0.924 56.480 56.100 -0.907 0.000 1.001 81 R CB 0.196 29.784 30.300 -1.186 0.000 0.896 81 R HN 0.319 nan 8.270 nan 0.000 0.464 82 F N -0.989 118.864 119.950 -0.161 0.000 2.871 82 F HA 0.234 4.761 4.527 -0.000 0.000 0.344 82 F C -0.194 175.554 175.800 -0.086 0.000 1.078 82 F CA -0.761 57.189 58.000 -0.084 0.000 1.149 82 F CB 0.637 39.633 39.000 -0.008 0.000 1.087 82 F HN -0.189 nan 8.300 nan 0.000 0.557 83 D N 1.951 122.372 120.400 0.036 0.000 2.772 83 D HA -0.166 4.473 4.640 -0.000 0.000 0.233 83 D C -0.672 175.757 176.300 0.215 0.000 1.143 83 D CA 0.890 54.943 54.000 0.088 0.000 0.700 83 D CB -1.223 39.604 40.800 0.044 0.000 1.076 83 D HN 0.245 nan 8.370 nan 0.000 0.430 84 L N 0.461 121.882 121.223 0.331 0.000 2.482 84 L HA 0.451 4.791 4.340 -0.000 0.000 0.263 84 L C 0.065 177.221 176.870 0.476 0.000 0.957 84 L CA -0.960 54.029 54.840 0.249 0.000 0.836 84 L CB 2.417 44.480 42.059 0.007 0.000 1.324 84 L HN 0.116 nan 8.230 nan 0.000 0.406 85 H N 0.652 119.867 119.070 0.242 0.000 2.865 85 H HA 0.544 5.099 4.556 -0.001 0.000 0.372 85 H C -1.687 173.621 175.328 -0.034 0.000 1.173 85 H CA -0.822 55.386 56.048 0.266 0.000 1.147 85 H CB 1.762 31.664 29.762 0.233 0.000 1.805 85 H HN 0.263 nan 8.280 nan 0.000 0.553 86 F N 0.395 120.437 119.950 0.153 0.000 2.371 86 F HA 0.557 5.084 4.527 -0.001 0.000 0.329 86 F C 1.126 177.023 175.800 0.161 0.000 1.107 86 F CA 0.904 58.864 58.000 -0.066 0.000 1.137 86 F CB 1.844 40.758 39.000 -0.144 0.000 1.214 86 F HN 0.832 nan 8.300 nan 0.000 0.536 87 G N 1.112 110.077 108.800 0.275 0.000 2.708 87 G HA2 0.608 4.568 3.960 -0.000 0.000 0.289 87 G HA3 0.608 4.568 3.960 -0.000 0.000 0.289 87 G C -2.459 172.687 174.900 0.410 0.000 1.416 87 G CA -0.600 44.796 45.100 0.494 0.000 0.829 87 G HN 0.422 nan 8.290 nan 0.000 0.480 88 F N 0.438 120.519 119.950 0.217 0.000 2.578 88 F HA 0.609 5.136 4.527 -0.001 0.000 0.311 88 F C -1.612 174.260 175.800 0.120 0.000 1.094 88 F CA -1.025 57.065 58.000 0.149 0.000 0.923 88 F CB 2.762 41.819 39.000 0.094 0.000 1.230 88 F HN 0.355 nan 8.300 nan 0.000 0.450 89 D N 4.419 124.375 120.400 -0.741 0.000 2.464 89 D HA 0.134 4.774 4.640 -0.000 0.000 0.243 89 D C 0.763 176.614 176.300 -0.748 0.000 1.104 89 D CA 0.001 53.703 54.000 -0.497 0.000 0.883 89 D CB 1.078 41.718 40.800 -0.266 0.000 1.050 89 D HN 0.840 nan 8.370 nan 0.000 0.524 90 E N 2.543 122.537 120.200 -0.342 0.000 2.171 90 E HA -0.208 4.141 4.350 -0.000 0.000 0.197 90 E C 1.270 177.836 176.600 -0.057 0.000 0.997 90 E CA 1.034 57.418 56.400 -0.028 0.000 0.810 90 E CB 0.299 30.092 29.700 0.155 0.000 0.738 90 E HN 0.412 nan 8.360 nan 0.000 0.467 91 L N 0.124 121.297 121.223 -0.084 0.000 2.141 91 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 91 L C 2.357 179.193 176.870 -0.058 0.000 1.094 91 L CA 1.651 56.464 54.840 -0.045 0.000 0.763 91 L CB -0.382 41.656 42.059 -0.035 0.000 0.908 91 L HN 0.110 nan 8.230 nan 0.000 0.437 92 T N -1.858 112.625 114.554 -0.118 0.000 3.040 92 T HA 0.262 4.612 4.350 -0.000 0.000 0.252 92 T C 1.415 176.061 174.700 -0.090 0.000 1.064 92 T CA 0.603 62.647 62.100 -0.093 0.000 1.110 92 T CB 0.179 68.988 68.868 -0.098 0.000 0.921 92 T HN 0.390 nan 8.240 nan 0.000 0.480 93 G N 2.272 110.958 108.800 -0.190 0.000 2.147 93 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 93 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 93 G C -0.129 174.758 174.900 -0.022 0.000 1.005 93 G CA -0.216 44.859 45.100 -0.041 0.000 0.713 93 G HN 0.339 nan 8.290 nan 0.000 0.515 94 K N 0.270 120.540 120.400 -0.218 0.000 2.206 94 K HA 0.594 4.914 4.320 -0.000 0.000 0.264 94 K C 0.394 176.979 176.600 -0.026 0.000 0.967 94 K CA -0.713 55.537 56.287 -0.062 0.000 0.844 94 K CB 2.329 34.795 32.500 -0.058 0.000 1.099 94 K HN 0.071 nan 8.250 nan 0.000 0.441 95 V N 3.594 123.607 119.914 0.165 0.000 2.583 95 V HA 0.143 4.263 4.120 -0.000 0.000 0.287 95 V C 0.169 176.305 176.094 0.071 0.000 1.051 95 V CA -0.290 62.153 62.300 0.239 0.000 1.010 95 V CB 0.930 32.896 31.823 0.238 0.000 0.988 95 V HN 0.623 nan 8.190 nan 0.000 0.478 96 Q N 3.935 123.719 119.800 -0.027 0.000 2.375 96 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 96 Q C -1.328 174.242 176.000 -0.717 0.000 1.074 96 Q CA -0.693 54.912 55.803 -0.329 0.000 0.808 96 Q CB 2.888 31.407 28.738 -0.365 0.000 1.327 96 Q HN 0.583 nan 8.270 nan 0.000 0.441 97 L N 2.436 123.222 121.223 -0.727 0.000 2.322 97 L HA 0.509 4.849 4.340 -0.000 0.000 0.279 97 L C -1.221 175.152 176.870 -0.828 0.000 1.036 97 L CA -0.781 53.537 54.840 -0.870 0.000 0.807 97 L CB 0.615 42.291 42.059 -0.639 0.000 1.226 97 L HN 0.581 nan 8.230 nan 0.000 0.433 98 Y N 1.477 121.514 120.300 -0.438 0.000 2.393 98 Y HA 0.722 5.272 4.550 -0.001 0.000 0.341 98 Y C 0.143 175.897 175.900 -0.244 0.000 0.988 98 Y CA -0.911 56.972 58.100 -0.361 0.000 1.078 98 Y CB 1.966 40.123 38.460 -0.504 0.000 1.203 98 Y HN 0.532 nan 8.280 nan 0.000 0.453 99 A N 3.236 126.084 122.820 0.047 0.000 2.475 99 A HA 0.800 5.120 4.320 -0.000 0.000 0.301 99 A C -1.245 176.390 177.584 0.086 0.000 1.059 99 A CA -0.867 51.204 52.037 0.057 0.000 0.710 99 A CB 1.712 20.709 19.000 -0.006 0.000 1.288 99 A HN 0.758 nan 8.150 nan 0.000 0.408 100 Q N 0.894 120.756 119.800 0.104 0.000 2.413 100 Q HA 0.847 5.187 4.340 -0.000 0.000 0.276 100 Q C -1.615 174.433 176.000 0.081 0.000 1.099 100 Q CA -0.760 55.100 55.803 0.096 0.000 0.814 100 Q CB 2.077 30.882 28.738 0.112 0.000 1.379 100 Q HN 0.576 nan 8.270 nan 0.000 0.436 101 I N 2.469 123.085 120.570 0.077 0.000 2.468 101 I HA 0.289 4.458 4.170 -0.000 0.000 0.285 101 I C -0.486 175.667 176.117 0.061 0.000 1.039 101 I CA -0.923 60.420 61.300 0.071 0.000 1.074 101 I CB 1.708 39.761 38.000 0.088 0.000 1.228 101 I HN 0.551 nan 8.210 nan 0.000 0.436 102 L N 4.731 125.985 121.223 0.052 0.000 2.456 102 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 102 L C 1.693 178.584 176.870 0.036 0.000 1.189 102 L CA -0.001 54.864 54.840 0.042 0.000 0.846 102 L CB 0.901 42.982 42.059 0.037 0.000 1.111 102 L HN 0.798 nan 8.230 nan 0.000 0.475 103 A N 2.977 125.814 122.820 0.028 0.000 2.131 103 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 103 A C 2.206 179.802 177.584 0.019 0.000 1.158 103 A CA 1.712 53.761 52.037 0.021 0.000 0.665 103 A CB -0.428 18.581 19.000 0.015 0.000 0.795 103 A HN 0.928 nan 8.150 nan 0.000 0.460 104 A N -1.418 121.415 122.820 0.021 0.000 2.016 104 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 104 A C 1.836 179.433 177.584 0.021 0.000 1.162 104 A CA 1.468 53.516 52.037 0.018 0.000 0.662 104 A CB -0.096 18.914 19.000 0.017 0.000 0.812 104 A HN 0.479 nan 8.150 nan 0.000 0.450 105 Q N -1.250 118.566 119.800 0.027 0.000 2.194 105 Q HA 0.315 4.655 4.340 -0.000 0.000 0.214 105 Q C -0.227 175.797 176.000 0.039 0.000 0.838 105 Q CA -0.222 55.599 55.803 0.030 0.000 0.972 105 Q CB 0.532 29.288 28.738 0.030 0.000 1.131 105 Q HN 0.421 nan 8.270 nan 0.000 0.498 106 L N 2.396 123.642 121.223 0.038 0.000 2.536 106 L HA 0.246 4.586 4.340 -0.000 0.000 0.282 106 L C -0.160 176.733 176.870 0.037 0.000 1.147 106 L CA 0.542 55.409 54.840 0.046 0.000 0.936 106 L CB -0.422 41.656 42.059 0.031 0.000 1.279 106 L HN 0.206 nan 8.230 nan 0.000 0.461 107 T N 0.783 115.372 114.554 0.058 0.000 2.888 107 T HA 0.347 4.697 4.350 -0.000 0.000 0.288 107 T C 0.767 175.520 174.700 0.088 0.000 1.063 107 T CA -0.585 61.547 62.100 0.053 0.000 1.010 107 T CB 0.959 69.858 68.868 0.050 0.000 1.214 107 T HN 0.359 nan 8.240 nan 0.000 0.533 108 L N 0.791 122.064 121.223 0.082 0.000 1.994 108 L HA 0.069 4.408 4.340 -0.000 0.000 0.208 108 L C 2.630 179.605 176.870 0.176 0.000 1.071 108 L CA 2.340 57.261 54.840 0.135 0.000 0.745 108 L CB -1.083 41.048 42.059 0.121 0.000 0.892 108 L HN 0.991 nan 8.230 nan 0.000 0.431 109 E N -1.261 119.011 120.200 0.120 0.000 2.085 109 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 109 E C 2.334 178.987 176.600 0.088 0.000 0.994 109 E CA 1.771 58.231 56.400 0.099 0.000 0.801 109 E CB -0.389 29.352 29.700 0.069 0.000 0.743 109 E HN 0.692 nan 8.360 nan 0.000 0.453 110 C N -0.066 119.287 119.300 0.089 0.000 2.440 110 C HA -0.083 4.377 4.460 -0.000 0.000 0.278 110 C C 2.455 177.489 174.990 0.073 0.000 1.295 110 C CA 0.685 59.744 59.018 0.069 0.000 1.738 110 C CB -1.465 26.315 27.740 0.067 0.000 1.987 110 C HN 0.664 nan 8.230 nan 0.000 0.492 111 F N 1.898 121.826 119.950 -0.036 0.000 2.102 111 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 111 F C 2.289 178.021 175.800 -0.112 0.000 1.105 111 F CA 2.248 60.195 58.000 -0.088 0.000 1.239 111 F CB -0.577 38.344 39.000 -0.132 0.000 0.991 111 F HN 0.306 nan 8.300 nan 0.000 0.474 112 E N 0.227 120.382 120.200 -0.074 0.000 2.106 112 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 112 E C 2.367 178.888 176.600 -0.131 0.000 0.984 112 E CA 0.926 57.255 56.400 -0.117 0.000 0.806 112 E CB -0.401 29.389 29.700 0.149 0.000 0.750 112 E HN 0.514 nan 8.360 nan 0.000 0.458 113 A N 0.905 123.684 122.820 -0.067 0.000 1.898 113 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 113 A C 2.368 179.896 177.584 -0.093 0.000 1.181 113 A CA 1.736 53.743 52.037 -0.051 0.000 0.620 113 A CB -0.763 18.231 19.000 -0.011 0.000 0.819 113 A HN 0.154 nan 8.150 nan 0.000 0.442 114 T N -0.013 114.461 114.554 -0.133 0.000 2.821 114 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 114 T C 1.801 176.372 174.700 -0.215 0.000 1.046 114 T CA 1.427 63.442 62.100 -0.141 0.000 1.139 114 T CB -0.267 68.529 68.868 -0.120 0.000 0.871 114 T HN 0.288 nan 8.240 nan 0.000 0.454 115 L N 1.426 122.432 121.223 -0.361 0.000 2.044 115 L HA 0.219 4.559 4.340 -0.000 0.000 0.205 115 L C 2.608 179.312 176.870 -0.276 0.000 1.075 115 L CA 1.684 56.287 54.840 -0.395 0.000 0.747 115 L CB -1.036 40.648 42.059 -0.624 0.000 0.903 115 L HN 0.200 nan 8.230 nan 0.000 0.435 116 A N -0.461 122.237 122.820 -0.204 0.000 1.933 116 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 116 A C 2.183 179.714 177.584 -0.088 0.000 1.175 116 A CA 1.857 53.812 52.037 -0.136 0.000 0.628 116 A CB -0.930 18.028 19.000 -0.070 0.000 0.814 116 A HN 0.607 nan 8.150 nan 0.000 0.444 117 N N -0.171 118.493 118.700 -0.059 0.000 2.106 117 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 117 N C 1.575 177.108 175.510 0.038 0.000 1.029 117 N CA 1.534 54.598 53.050 0.023 0.000 0.848 117 N CB -0.441 38.055 38.487 0.015 0.000 1.007 117 N HN 0.293 nan 8.380 nan 0.000 0.423 118 L N 0.712 121.894 121.223 -0.067 0.000 2.042 118 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 118 L C 2.008 178.843 176.870 -0.059 0.000 1.076 118 L CA 1.517 56.306 54.840 -0.086 0.000 0.749 118 L CB -0.704 41.274 42.059 -0.135 0.000 0.893 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 L N -0.981 120.165 121.223 -0.128 0.000 2.056 119 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 119 L C 2.295 179.141 176.870 -0.039 0.000 1.078 119 L CA 1.212 55.964 54.840 -0.148 0.000 0.749 119 L CB -0.879 40.988 42.059 -0.320 0.000 0.901 119 L HN 0.255 nan 8.230 nan 0.000 0.433 120 D N -0.701 119.693 120.400 -0.009 0.000 2.116 120 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 120 D C 2.142 178.452 176.300 0.017 0.000 0.998 120 D CA 1.396 55.396 54.000 0.000 0.000 0.836 120 D CB -0.195 40.604 40.800 -0.001 0.000 0.951 120 D HN 0.422 nan 8.370 nan 0.000 0.449 121 H N -0.246 118.831 119.070 0.011 0.000 2.372 121 H HA 0.118 4.673 4.556 -0.001 0.000 0.301 121 H C 2.047 177.533 175.328 0.264 0.000 1.065 121 H CA 0.991 57.109 56.048 0.117 0.000 1.364 121 H CB 0.156 29.973 29.762 0.092 0.000 1.406 121 H HN 0.081 nan 8.280 nan 0.000 0.521 122 A N 1.488 124.449 122.820 0.236 0.000 1.908 122 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 122 A C 2.184 179.867 177.584 0.165 0.000 1.181 122 A CA 1.685 53.822 52.037 0.167 0.000 0.627 122 A CB -0.378 18.647 19.000 0.040 0.000 0.818 122 A HN 0.454 nan 8.150 nan 0.000 0.445 123 E N -1.689 118.577 120.200 0.110 0.000 2.204 123 E HA -0.125 4.224 4.350 -0.000 0.000 0.194 123 E C 1.698 178.338 176.600 0.066 0.000 0.989 123 E CA 1.039 57.481 56.400 0.070 0.000 0.824 123 E CB -0.210 29.513 29.700 0.037 0.000 0.756 123 E HN 0.736 nan 8.360 nan 0.000 0.477 124 F N -0.182 119.720 119.950 -0.080 0.000 2.128 124 F HA -0.127 4.400 4.527 -0.000 0.000 0.295 124 F C 1.403 177.065 175.800 -0.230 0.000 1.100 124 F CA 1.311 59.176 58.000 -0.224 0.000 1.260 124 F CB -0.204 38.553 39.000 -0.404 0.000 1.009 124 F HN -0.023 nan 8.300 nan 0.000 0.476 125 W N 0.636 121.949 121.300 0.022 0.000 2.595 125 W HA -0.003 4.657 4.660 -0.000 0.000 0.257 125 W C 2.483 178.946 176.519 -0.093 0.000 1.267 125 W CA 0.872 58.184 57.345 -0.054 0.000 1.300 125 W CB -0.523 29.030 29.460 0.155 0.000 1.120 125 W HN 0.144 nan 8.180 nan 0.000 0.618 126 Q N 0.822 120.689 119.800 0.113 0.000 2.245 126 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 126 Q C 2.275 178.251 176.000 -0.040 0.000 0.955 126 Q CA 0.985 56.817 55.803 0.048 0.000 0.870 126 Q CB -0.010 28.759 28.738 0.052 0.000 0.945 126 Q HN 0.266 nan 8.270 nan 0.000 0.461 127 R N -0.470 119.952 120.500 -0.129 0.000 2.265 127 R HA 0.015 4.355 4.340 -0.000 0.000 0.194 127 R C 1.782 177.932 176.300 -0.249 0.000 0.931 127 R CA 0.189 56.185 56.100 -0.173 0.000 1.032 127 R CB 0.278 30.468 30.300 -0.185 0.000 0.980 127 R HN 0.267 nan 8.270 nan 0.000 0.497 128 L N 0.227 121.239 121.223 -0.353 0.000 2.269 128 L HA 0.149 4.489 4.340 -0.000 0.000 0.200 128 L C 1.686 178.446 176.870 -0.183 0.000 1.069 128 L CA 1.239 55.848 54.840 -0.385 0.000 0.804 128 L CB -0.254 41.363 42.059 -0.737 0.000 0.987 128 L HN 0.105 nan 8.230 nan 0.000 0.468 129 L N 0.153 121.328 121.223 -0.080 0.000 2.042 129 L HA -0.064 4.275 4.340 -0.000 0.000 0.210 129 L C -1.074 175.759 176.870 -0.061 0.000 1.076 129 L CA 0.204 55.028 54.840 -0.027 0.000 0.749 129 L CB -1.773 40.299 42.059 0.021 0.000 0.893 129 L HN 0.226 nan 8.230 nan 0.000 0.432 130 P HA -0.108 nan 4.420 nan 0.000 0.264 130 P C 0.231 177.494 177.300 -0.061 0.000 1.183 130 P CA 0.417 63.484 63.100 -0.055 0.000 0.763 130 P CB 0.414 32.085 31.700 -0.047 0.000 0.807 131 C N 1.169 120.436 119.300 -0.055 0.000 3.183 131 C HA 0.511 4.971 4.460 -0.000 0.000 0.285 131 C C 2.056 177.021 174.990 -0.041 0.000 1.313 131 C CA 0.464 59.452 59.018 -0.051 0.000 1.711 131 C CB -1.230 26.478 27.740 -0.053 0.000 2.135 131 C HN 0.496 nan 8.230 nan 0.000 0.651 132 A N 0.993 123.791 122.820 -0.036 0.000 2.070 132 A HA 0.258 4.577 4.320 -0.000 0.000 0.220 132 A C 1.306 178.873 177.584 -0.028 0.000 1.159 132 A CA 1.543 53.563 52.037 -0.028 0.000 0.656 132 A CB -0.746 18.240 19.000 -0.023 0.000 0.800 132 A HN 1.595 nan 8.150 nan 0.000 0.453 133 S N 0.000 115.680 115.700 -0.034 0.000 2.498 133 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 133 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 133 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517