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 3ogy_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.965 176.300 -0.559 0.000 2.045 5 D CA 0.000 53.816 54.000 -0.306 0.000 0.868 5 D CB 0.000 40.694 40.800 -0.177 0.000 0.688 6 F N 0.772 120.728 119.950 0.010 0.000 3.064 6 F HA 0.439 4.966 4.527 0.000 0.000 0.353 6 F C 1.932 177.736 175.800 0.007 0.000 1.393 6 F CA -0.863 57.141 58.000 0.007 0.000 1.080 6 F CB 0.161 39.165 39.000 0.007 0.000 1.619 6 F HN 0.400 nan 8.300 nan 0.000 0.465 7 E N 0.639 120.987 120.200 0.246 0.000 2.011 7 E HA -0.052 4.298 4.350 0.000 0.000 0.191 7 E C -0.456 176.200 176.600 0.095 0.000 0.980 7 E CA 1.363 57.837 56.400 0.122 0.000 0.814 7 E CB 0.001 29.755 29.700 0.089 0.000 0.775 7 E HN 0.401 nan 8.360 nan 0.000 0.454 8 E N -0.218 120.035 120.200 0.089 0.000 4.167 8 E HA -0.186 4.164 4.350 0.000 0.000 0.171 8 E C -1.223 175.405 176.600 0.047 0.000 1.429 8 E CA 0.261 56.703 56.400 0.069 0.000 0.966 8 E CB -0.875 28.874 29.700 0.081 0.000 1.061 8 E HN 0.155 nan 8.360 nan 0.000 0.379 9 K N 3.215 123.636 120.400 0.036 0.000 2.164 9 K HA 0.480 4.800 4.320 0.000 0.000 0.258 9 K C -0.152 176.465 176.600 0.029 0.000 0.951 9 K CA -0.749 55.554 56.287 0.028 0.000 0.844 9 K CB 1.143 33.656 32.500 0.022 0.000 1.099 9 K HN 0.356 nan 8.250 nan 0.000 0.435 10 M N 7.673 127.290 119.600 0.029 0.000 2.080 10 M HA 0.135 4.615 4.480 0.000 0.000 0.350 10 M C 0.238 176.560 176.300 0.038 0.000 1.143 10 M CA -0.569 54.752 55.300 0.034 0.000 1.064 10 M CB 0.558 33.177 32.600 0.031 0.000 1.429 10 M HN 0.763 nan 8.290 nan 0.000 0.418 11 I N 4.569 125.166 120.570 0.045 0.000 2.099 11 I HA -0.167 4.003 4.170 0.000 0.000 0.239 11 I C 0.844 176.996 176.117 0.058 0.000 1.066 11 I CA 1.327 62.655 61.300 0.048 0.000 1.324 11 I CB -0.715 37.318 38.000 0.055 0.000 1.037 11 I HN 0.652 nan 8.210 nan 0.000 0.401 12 L N -1.698 119.573 121.223 0.080 0.000 2.710 12 L HA 0.596 4.936 4.340 0.000 0.000 0.260 12 L C -1.497 175.432 176.870 0.098 0.000 0.993 12 L CA -0.859 54.031 54.840 0.085 0.000 0.877 12 L CB 1.921 44.034 42.059 0.089 0.000 1.461 12 L HN -0.101 nan 8.230 nan 0.000 0.413 13 I N 1.829 122.454 120.570 0.092 0.000 2.647 13 I HA 0.770 4.940 4.170 0.000 0.000 0.295 13 I C -0.386 175.801 176.117 0.116 0.000 1.078 13 I CA -0.135 61.228 61.300 0.105 0.000 1.048 13 I CB 1.980 40.041 38.000 0.100 0.000 1.239 13 I HN 0.881 nan 8.210 nan 0.000 0.421 14 R N 4.758 125.334 120.500 0.126 0.000 2.668 14 R HA 0.646 4.986 4.340 0.000 0.000 0.272 14 R C -1.192 175.101 176.300 -0.011 0.000 1.019 14 R CA -1.017 55.129 56.100 0.076 0.000 0.894 14 R CB 1.534 31.884 30.300 0.083 0.000 1.228 14 R HN 0.551 nan 8.270 nan 0.000 0.460 15 R N 2.452 122.873 120.500 -0.133 0.000 2.233 15 R HA 0.177 4.517 4.340 0.000 0.000 0.334 15 R C -0.401 175.800 176.300 -0.165 0.000 1.037 15 R CA -0.168 55.677 56.100 -0.425 0.000 0.920 15 R CB 0.896 30.851 30.300 -0.575 0.000 1.137 15 R HN 0.887 nan 8.270 nan 0.000 0.492 16 T N 0.729 115.208 114.554 -0.124 0.000 2.814 16 T HA 0.804 5.154 4.350 0.000 0.000 0.284 16 T C -0.012 174.690 174.700 0.003 0.000 0.998 16 T CA -0.303 61.782 62.100 -0.025 0.000 0.935 16 T CB 1.626 70.490 68.868 -0.006 0.000 1.167 16 T HN 0.633 nan 8.240 nan 0.000 0.545 17 A N 0.724 123.514 122.820 -0.050 0.000 2.590 17 A HA 0.697 5.017 4.320 0.000 0.000 0.294 17 A C -0.906 176.582 177.584 -0.161 0.000 1.046 17 A CA -1.360 50.567 52.037 -0.184 0.000 0.684 17 A CB 1.123 19.921 19.000 -0.337 0.000 1.279 17 A HN 1.174 nan 8.150 nan 0.000 0.415 18 R N 0.985 121.363 120.500 -0.202 0.000 2.867 18 R HA 0.895 5.235 4.340 0.000 0.000 0.268 18 R C -0.631 175.573 176.300 -0.159 0.000 1.014 18 R CA -0.961 55.058 56.100 -0.135 0.000 0.946 18 R CB 1.026 31.272 30.300 -0.090 0.000 1.208 18 R HN 0.525 nan 8.270 nan 0.000 0.477 19 M N 1.151 120.686 119.600 -0.108 0.000 2.573 19 M HA 0.431 4.911 4.480 0.000 0.000 0.309 19 M C -0.490 175.765 176.300 -0.075 0.000 1.202 19 M CA -0.370 54.871 55.300 -0.099 0.000 0.975 19 M CB 1.553 34.109 32.600 -0.072 0.000 1.600 19 M HN 0.732 nan 8.290 nan 0.000 0.479 20 Q N 0.813 120.574 119.800 -0.066 0.000 2.686 20 Q HA 0.367 4.707 4.340 0.000 0.000 0.266 20 Q C -1.892 174.086 176.000 -0.037 0.000 0.965 20 Q CA -0.440 55.336 55.803 -0.045 0.000 0.894 20 Q CB 1.481 30.193 28.738 -0.043 0.000 1.583 20 Q HN 0.867 nan 8.270 nan 0.000 0.405 21 A N 1.402 124.207 122.820 -0.025 0.000 2.572 21 A HA 0.384 4.704 4.320 0.000 0.000 0.256 21 A C 1.267 178.841 177.584 -0.017 0.000 1.041 21 A CA 2.029 54.054 52.037 -0.019 0.000 0.790 21 A CB -1.082 17.910 19.000 -0.013 0.000 0.947 21 A HN 1.839 nan 8.150 nan 0.000 0.518 22 G N 1.551 110.342 108.800 -0.016 0.000 2.784 22 G HA2 0.301 4.261 3.960 0.000 0.000 0.204 22 G HA3 0.301 4.261 3.960 0.000 0.000 0.204 22 G C 1.020 175.911 174.900 -0.015 0.000 1.300 22 G CA 0.565 45.659 45.100 -0.011 0.000 0.863 22 G HN 2.591 nan 8.290 nan 0.000 0.541 23 G N -0.452 108.331 108.800 -0.029 0.000 2.570 23 G HA2 0.679 4.639 3.960 0.000 0.000 0.310 23 G HA3 0.679 4.639 3.960 0.000 0.000 0.310 23 G C -1.181 173.665 174.900 -0.090 0.000 1.266 23 G CA 0.091 45.166 45.100 -0.042 0.000 0.825 23 G HN 1.072 nan 8.290 nan 0.000 0.483 24 R N 0.148 120.562 120.500 -0.144 0.000 2.387 24 R HA 0.788 5.128 4.340 0.000 0.000 0.314 24 R C -0.273 175.750 176.300 -0.462 0.000 0.958 24 R CA -0.799 55.121 56.100 -0.298 0.000 0.846 24 R CB 2.389 32.473 30.300 -0.360 0.000 1.147 24 R HN 0.379 nan 8.270 nan 0.000 0.447 25 R N 1.668 121.919 120.500 -0.416 0.000 2.531 25 R HA 0.523 4.863 4.340 0.000 0.000 0.260 25 R C -0.802 175.091 176.300 -0.678 0.000 1.144 25 R CA 0.213 56.109 56.100 -0.341 0.000 1.171 25 R CB 0.595 30.817 30.300 -0.129 0.000 1.199 25 R HN 0.581 nan 8.270 nan 0.000 0.594 26 F N -1.343 118.593 119.950 -0.024 0.000 2.922 26 F HA 0.643 5.170 4.527 0.000 0.000 0.345 26 F C -0.401 175.358 175.800 -0.068 0.000 1.209 26 F CA -0.840 57.102 58.000 -0.096 0.000 1.018 26 F CB 1.491 40.396 39.000 -0.158 0.000 1.472 26 F HN 0.258 nan 8.300 nan 0.000 0.521 27 R N -0.016 120.513 120.500 0.048 0.000 3.112 27 R HA 0.492 4.832 4.340 0.000 0.000 0.271 27 R C -2.539 173.663 176.300 -0.163 0.000 1.008 27 R CA -0.536 55.608 56.100 0.074 0.000 0.903 27 R CB 0.839 31.172 30.300 0.055 0.000 1.267 27 R HN 0.434 nan 8.270 nan 0.000 0.514 28 F N 0.463 120.427 119.950 0.024 0.000 2.577 28 F HA 0.803 5.330 4.527 0.000 0.000 0.318 28 F C 0.757 176.512 175.800 -0.076 0.000 1.065 28 F CA -0.425 57.570 58.000 -0.008 0.000 0.929 28 F CB 2.692 41.681 39.000 -0.018 0.000 1.237 28 F HN 0.580 nan 8.300 nan 0.000 0.468 29 G N -0.010 108.831 108.800 0.069 0.000 2.533 29 G HA2 0.752 4.712 3.960 0.000 0.000 0.304 29 G HA3 0.752 4.712 3.960 0.000 0.000 0.304 29 G C -2.004 172.799 174.900 -0.160 0.000 1.263 29 G CA -1.078 43.910 45.100 -0.187 0.000 0.964 29 G HN 0.902 nan 8.290 nan 0.000 0.479 30 A N 1.382 123.963 122.820 -0.398 0.000 2.476 30 A HA 0.621 4.941 4.320 0.000 0.000 0.280 30 A C -0.812 176.761 177.584 -0.018 0.000 1.081 30 A CA -0.433 51.527 52.037 -0.128 0.000 0.753 30 A CB 0.856 19.805 19.000 -0.085 0.000 1.248 30 A HN 0.639 nan 8.150 nan 0.000 0.424 31 L N 2.987 124.331 121.223 0.202 0.000 2.290 31 L HA 0.590 4.930 4.340 0.000 0.000 0.284 31 L C -0.818 176.120 176.870 0.113 0.000 1.078 31 L CA -0.467 54.524 54.840 0.252 0.000 0.815 31 L CB 1.419 43.622 42.059 0.241 0.000 1.162 31 L HN 0.475 nan 8.230 nan 0.000 0.435 32 V N 4.681 124.644 119.914 0.082 0.000 2.760 32 V HA 0.452 4.572 4.120 0.000 0.000 0.309 32 V C -0.091 176.017 176.094 0.023 0.000 1.077 32 V CA -0.621 61.708 62.300 0.049 0.000 0.910 32 V CB 2.474 34.329 31.823 0.054 0.000 1.008 32 V HN 0.408 nan 8.190 nan 0.000 0.424 33 V N 4.187 124.108 119.914 0.010 0.000 3.096 33 V HA 0.771 4.891 4.120 0.000 0.000 0.319 33 V C -0.457 175.634 176.094 -0.005 0.000 1.082 33 V CA -0.675 61.616 62.300 -0.016 0.000 1.022 33 V CB 2.156 33.965 31.823 -0.023 0.000 1.103 33 V HN 0.587 nan 8.190 nan 0.000 0.455 34 V N 0.364 120.257 119.914 -0.035 0.000 2.852 34 V HA 0.850 4.970 4.120 0.000 0.000 0.300 34 V C -0.097 175.941 176.094 -0.093 0.000 1.205 34 V CA 0.202 62.489 62.300 -0.022 0.000 0.940 34 V CB 1.983 33.797 31.823 -0.016 0.000 1.047 34 V HN 1.210 nan 8.190 nan 0.000 0.429 35 G N 2.368 111.166 108.800 -0.003 0.000 2.720 35 G HA2 0.569 4.529 3.960 0.000 0.000 0.295 35 G HA3 0.569 4.529 3.960 0.000 0.000 0.295 35 G C -0.404 174.597 174.900 0.168 0.000 1.437 35 G CA 0.123 45.213 45.100 -0.017 0.000 0.886 35 G HN 0.662 nan 8.290 nan 0.000 0.509 36 D N -0.693 119.829 120.400 0.203 0.000 2.392 36 D HA 0.016 4.656 4.640 0.000 0.000 0.206 36 D C 1.067 177.439 176.300 0.119 0.000 1.046 36 D CA -0.247 53.910 54.000 0.263 0.000 0.865 36 D CB 0.110 41.140 40.800 0.383 0.000 0.969 36 D HN 0.613 nan 8.370 nan 0.000 0.509 37 R N -0.445 120.096 120.500 0.069 0.000 3.654 37 R HA -0.121 4.219 4.340 0.000 0.000 0.302 37 R C 0.133 176.455 176.300 0.037 0.000 1.166 37 R CA 0.501 56.624 56.100 0.039 0.000 0.810 37 R CB -2.196 28.125 30.300 0.036 0.000 1.323 37 R HN 0.221 nan 8.270 nan 0.000 0.478 38 Q N -0.384 119.442 119.800 0.043 0.000 2.171 38 Q HA 0.190 4.530 4.340 0.000 0.000 0.218 38 Q C 1.096 177.108 176.000 0.020 0.000 0.822 38 Q CA 0.936 56.761 55.803 0.036 0.000 0.987 38 Q CB 1.780 30.550 28.738 0.054 0.000 1.144 38 Q HN 0.619 nan 8.270 nan 0.000 0.494 39 G N 1.676 110.479 108.800 0.005 0.000 2.135 39 G HA2 -0.202 3.758 3.960 0.000 0.000 0.183 39 G HA3 -0.202 3.758 3.960 0.000 0.000 0.183 39 G C -0.142 174.737 174.900 -0.035 0.000 1.004 39 G CA -0.545 44.548 45.100 -0.011 0.000 0.677 39 G HN 0.143 nan 8.290 nan 0.000 0.512 40 R N 0.099 120.565 120.500 -0.058 0.000 2.388 40 R HA 0.600 4.940 4.340 0.000 0.000 0.314 40 R C -0.122 176.049 176.300 -0.215 0.000 0.959 40 R CA -0.450 55.569 56.100 -0.135 0.000 0.851 40 R CB 2.189 32.399 30.300 -0.149 0.000 1.168 40 R HN 0.468 nan 8.270 nan 0.000 0.472 41 V N -0.888 118.911 119.914 -0.191 0.000 2.823 41 V HA 0.951 5.071 4.120 0.000 0.000 0.312 41 V C 0.044 176.021 176.094 -0.195 0.000 1.072 41 V CA -1.060 61.127 62.300 -0.187 0.000 0.937 41 V CB 2.160 33.913 31.823 -0.117 0.000 1.013 41 V HN 0.760 nan 8.190 nan 0.000 0.430 42 G N 2.178 110.866 108.800 -0.186 0.000 2.687 42 G HA2 0.644 4.604 3.960 0.000 0.000 0.301 42 G HA3 0.644 4.604 3.960 0.000 0.000 0.301 42 G C -1.931 172.900 174.900 -0.115 0.000 1.416 42 G CA -0.676 44.330 45.100 -0.157 0.000 1.005 42 G HN 0.862 nan 8.290 nan 0.000 0.509 43 L N 2.025 123.171 121.223 -0.127 0.000 2.329 43 L HA 0.928 5.268 4.340 0.000 0.000 0.279 43 L C 0.266 177.074 176.870 -0.103 0.000 1.014 43 L CA -0.434 54.325 54.840 -0.134 0.000 0.814 43 L CB 1.933 43.851 42.059 -0.235 0.000 1.257 43 L HN 0.737 nan 8.230 nan 0.000 0.424 44 G N 3.296 112.076 108.800 -0.033 0.000 2.731 44 G HA2 0.471 4.431 3.960 0.000 0.000 0.298 44 G HA3 0.471 4.431 3.960 0.000 0.000 0.298 44 G C -2.137 172.821 174.900 0.095 0.000 1.424 44 G CA -0.388 44.734 45.100 0.036 0.000 1.029 44 G HN 0.366 nan 8.290 nan 0.000 0.518 45 F N 2.242 122.106 119.950 -0.144 0.000 2.426 45 F HA 0.736 5.263 4.527 0.000 0.000 0.348 45 F C 0.357 176.035 175.800 -0.203 0.000 1.124 45 F CA -1.008 56.924 58.000 -0.112 0.000 1.008 45 F CB 2.105 41.081 39.000 -0.039 0.000 1.139 45 F HN 0.594 nan 8.300 nan 0.000 0.452 46 G N 5.171 113.632 108.800 -0.566 0.000 2.626 46 G HA2 0.572 4.532 3.960 0.000 0.000 0.304 46 G HA3 0.572 4.532 3.960 0.000 0.000 0.304 46 G C -1.684 172.957 174.900 -0.432 0.000 1.385 46 G CA -0.821 44.039 45.100 -0.401 0.000 0.957 46 G HN 0.470 nan 8.290 nan 0.000 0.504 47 K N 0.684 120.901 120.400 -0.305 0.000 2.292 47 K HA 0.865 5.185 4.320 0.000 0.000 0.257 47 K C -0.204 176.382 176.600 -0.025 0.000 0.940 47 K CA -0.371 55.813 56.287 -0.171 0.000 0.811 47 K CB 2.522 34.935 32.500 -0.144 0.000 1.120 47 K HN 0.819 nan 8.250 nan 0.000 0.428 48 A N 2.539 125.385 122.820 0.044 0.000 2.608 48 A HA 0.534 4.854 4.320 0.000 0.000 0.292 48 A C -2.448 175.219 177.584 0.138 0.000 1.066 48 A CA -1.325 50.756 52.037 0.073 0.000 0.676 48 A CB 0.837 19.863 19.000 0.044 0.000 1.277 48 A HN 0.466 nan 8.150 nan 0.000 0.413 49 P HA 0.015 nan 4.420 nan 0.000 0.229 49 P C 0.008 177.399 177.300 0.152 0.000 1.150 49 P CA 1.573 64.771 63.100 0.163 0.000 0.765 49 P CB 0.348 32.107 31.700 0.097 0.000 0.783 50 E N -2.515 117.695 120.200 0.016 0.000 2.366 50 E HA 0.175 4.525 4.350 0.000 0.000 0.278 50 E C 0.861 177.234 176.600 -0.380 0.000 0.923 50 E CA -0.665 55.583 56.400 -0.254 0.000 0.761 50 E CB 1.241 30.843 29.700 -0.163 0.000 1.231 50 E HN -0.391 nan 8.360 nan 0.000 0.443 51 V N 3.463 122.938 119.914 -0.731 0.000 2.231 51 V HA -0.179 3.941 4.120 0.000 0.000 0.248 51 V C -1.147 174.820 176.094 -0.211 0.000 1.054 51 V CA 2.161 64.166 62.300 -0.492 0.000 1.015 51 V CB -1.490 30.040 31.823 -0.488 0.000 0.638 51 V HN 0.605 nan 8.190 nan 0.000 0.444 52 P HA -0.181 nan 4.420 nan 0.000 0.214 52 P C 2.061 179.320 177.300 -0.069 0.000 1.169 52 P CA 1.582 64.621 63.100 -0.102 0.000 0.908 52 P CB -0.141 31.501 31.700 -0.096 0.000 0.791 53 L N -0.991 120.191 121.223 -0.069 0.000 1.978 53 L HA -0.323 4.017 4.340 0.000 0.000 0.218 53 L C 2.519 179.383 176.870 -0.009 0.000 1.075 53 L CA 2.106 56.927 54.840 -0.032 0.000 0.767 53 L CB -1.402 40.643 42.059 -0.024 0.000 0.890 53 L HN -0.032 nan 8.230 nan 0.000 0.434 54 A N -0.185 122.622 122.820 -0.021 0.000 1.881 54 A HA -0.282 4.038 4.320 0.000 0.000 0.219 54 A C 2.225 179.804 177.584 -0.009 0.000 1.215 54 A CA 2.954 54.980 52.037 -0.018 0.000 0.648 54 A CB -1.307 17.683 19.000 -0.018 0.000 0.832 54 A HN 0.308 nan 8.150 nan 0.000 0.455 55 V N -0.390 119.517 119.914 -0.011 0.000 2.282 55 V HA -0.343 3.777 4.120 0.000 0.000 0.249 55 V C 2.667 178.786 176.094 0.041 0.000 1.057 55 V CA 2.313 64.618 62.300 0.010 0.000 1.032 55 V CB -1.156 30.668 31.823 0.001 0.000 0.645 55 V HN 0.649 nan 8.190 nan 0.000 0.447 56 Q N 1.184 121.004 119.800 0.032 0.000 1.998 56 Q HA -0.274 4.066 4.340 0.000 0.000 0.209 56 Q C 2.323 178.395 176.000 0.119 0.000 1.002 56 Q CA 2.339 58.172 55.803 0.049 0.000 0.858 56 Q CB -0.426 28.320 28.738 0.014 0.000 0.932 56 Q HN 0.690 nan 8.270 nan 0.000 0.416 57 K N -0.046 120.444 120.400 0.149 0.000 2.173 57 K HA -0.190 4.130 4.320 0.000 0.000 0.207 57 K C 2.086 178.930 176.600 0.407 0.000 1.046 57 K CA 1.230 57.713 56.287 0.326 0.000 0.929 57 K CB -0.293 32.396 32.500 0.316 0.000 0.720 57 K HN 0.282 nan 8.250 nan 0.000 0.453 58 A N 1.505 124.443 122.820 0.197 0.000 1.849 58 A HA -0.162 4.158 4.320 0.000 0.000 0.217 58 A C 2.529 180.232 177.584 0.198 0.000 1.202 58 A CA 2.173 54.301 52.037 0.152 0.000 0.629 58 A CB -1.525 17.515 19.000 0.067 0.000 0.834 58 A HN 0.437 nan 8.150 nan 0.000 0.447 59 G N -1.984 106.915 108.800 0.165 0.000 2.442 59 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 59 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 59 G C 1.540 176.562 174.900 0.203 0.000 1.141 59 G CA 1.436 46.629 45.100 0.155 0.000 0.763 59 G HN 0.567 nan 8.290 nan 0.000 0.554 60 Y N 0.924 121.273 120.300 0.082 0.000 2.097 60 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 60 Y C 2.584 178.459 175.900 -0.042 0.000 1.152 60 Y CA 1.267 59.358 58.100 -0.014 0.000 1.136 60 Y CB -0.760 37.636 38.460 -0.107 0.000 0.975 60 Y HN 0.334 nan 8.280 nan 0.000 0.498 61 Y N -0.338 119.875 120.300 -0.145 0.000 2.242 61 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 61 Y C 2.700 178.516 175.900 -0.141 0.000 1.137 61 Y CA 1.056 59.022 58.100 -0.224 0.000 1.181 61 Y CB -0.972 37.430 38.460 -0.096 0.000 0.989 61 Y HN 0.203 nan 8.280 nan 0.000 0.527 62 A N 0.818 123.698 122.820 0.100 0.000 1.859 62 A HA -0.272 4.048 4.320 0.000 0.000 0.217 62 A C 2.202 179.768 177.584 -0.029 0.000 1.198 62 A CA 2.124 54.173 52.037 0.021 0.000 0.629 62 A CB -0.751 18.271 19.000 0.037 0.000 0.830 62 A HN 0.418 nan 8.150 nan 0.000 0.446 63 R N -1.229 119.276 120.500 0.009 0.000 2.159 63 R HA -0.123 4.216 4.340 0.000 0.000 0.237 63 R C 2.476 178.755 176.300 -0.035 0.000 1.131 63 R CA 1.478 57.592 56.100 0.023 0.000 0.982 63 R CB -0.248 30.138 30.300 0.143 0.000 0.868 63 R HN 0.630 nan 8.270 nan 0.000 0.453 64 R N 0.879 121.311 120.500 -0.113 0.000 2.062 64 R HA -0.091 4.249 4.340 0.000 0.000 0.229 64 R C 0.341 176.590 176.300 -0.085 0.000 1.128 64 R CA 1.519 57.534 56.100 -0.142 0.000 0.960 64 R CB -0.003 30.133 30.300 -0.274 0.000 0.855 64 R HN 0.024 nan 8.270 nan 0.000 0.432 65 N N 0.523 119.179 118.700 -0.073 0.000 2.816 65 N HA 0.208 4.948 4.740 0.000 0.000 0.236 65 N C -1.249 174.205 175.510 -0.092 0.000 1.076 65 N CA -0.268 52.742 53.050 -0.068 0.000 0.902 65 N CB 0.565 39.020 38.487 -0.053 0.000 1.149 65 N HN 0.069 nan 8.380 nan 0.000 0.506 66 M N 1.087 120.628 119.600 -0.099 0.000 2.755 66 M HA 0.579 5.059 4.480 0.000 0.000 0.298 66 M C -1.120 175.120 176.300 -0.100 0.000 1.251 66 M CA -1.301 53.921 55.300 -0.129 0.000 0.817 66 M CB 2.129 34.612 32.600 -0.194 0.000 1.760 66 M HN 0.088 nan 8.290 nan 0.000 0.473 67 V N 0.734 120.585 119.914 -0.105 0.000 3.012 67 V HA 0.358 4.478 4.120 0.000 0.000 0.307 67 V C -1.544 174.512 176.094 -0.065 0.000 1.166 67 V CA -0.630 61.627 62.300 -0.071 0.000 0.974 67 V CB 2.514 34.302 31.823 -0.059 0.000 1.040 67 V HN 0.899 nan 8.190 nan 0.000 0.428 68 E N 4.628 124.805 120.200 -0.040 0.000 2.220 68 E HA 0.372 4.722 4.350 0.000 0.000 0.272 68 E C -0.920 175.669 176.600 -0.019 0.000 1.099 68 E CA -0.324 56.061 56.400 -0.026 0.000 0.907 68 E CB 1.155 30.849 29.700 -0.011 0.000 1.022 68 E HN 0.388 nan 8.360 nan 0.000 0.428 69 V N 6.600 126.501 119.914 -0.022 0.000 2.304 69 V HA 0.189 4.309 4.120 0.000 0.000 0.269 69 V C -1.779 174.315 176.094 0.000 0.000 1.036 69 V CA -1.815 60.477 62.300 -0.014 0.000 0.840 69 V CB 0.826 32.635 31.823 -0.024 0.000 1.036 69 V HN 0.756 nan 8.190 nan 0.000 0.466 70 P HA 0.080 nan 4.420 nan 0.000 0.245 70 P C 0.569 177.883 177.300 0.023 0.000 1.670 70 P CA 0.178 63.290 63.100 0.021 0.000 1.146 70 P CB 0.031 31.751 31.700 0.033 0.000 1.954 71 L N 1.006 122.238 121.223 0.014 0.000 2.257 71 L HA 0.002 4.342 4.340 0.000 0.000 0.208 71 L C 0.922 177.803 176.870 0.018 0.000 1.157 71 L CA 0.728 55.576 54.840 0.013 0.000 0.836 71 L CB -0.434 41.631 42.059 0.009 0.000 1.175 71 L HN 0.331 nan 8.230 nan 0.000 0.589 72 Q N -0.654 119.155 119.800 0.015 0.000 3.155 72 Q HA 0.052 4.392 4.340 0.000 0.000 0.186 72 Q C -0.575 175.433 176.000 0.013 0.000 0.949 72 Q CA -0.268 55.544 55.803 0.016 0.000 1.252 72 Q CB 0.687 29.438 28.738 0.021 0.000 1.715 72 Q HN 0.684 nan 8.270 nan 0.000 0.608 73 N N 0.920 119.627 118.700 0.011 0.000 2.765 73 N HA -0.321 4.419 4.740 0.000 0.000 0.248 73 N C 0.618 176.132 175.510 0.008 0.000 1.063 73 N CA 1.934 54.989 53.050 0.009 0.000 0.862 73 N CB -0.431 38.061 38.487 0.009 0.000 1.145 73 N HN 1.025 nan 8.380 nan 0.000 0.581 74 G N -2.770 106.035 108.800 0.008 0.000 2.176 74 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 74 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 74 G C 0.236 175.138 174.900 0.004 0.000 0.986 74 G CA 0.931 46.035 45.100 0.006 0.000 0.643 74 G HN 0.625 nan 8.290 nan 0.000 0.522 75 T N -1.014 113.543 114.554 0.005 0.000 2.675 75 T HA 0.795 5.145 4.350 0.000 0.000 0.241 75 T C 0.093 174.795 174.700 0.003 0.000 0.949 75 T CA -0.059 62.043 62.100 0.002 0.000 1.077 75 T CB 1.124 69.994 68.868 0.003 0.000 1.797 75 T HN 0.402 nan 8.240 nan 0.000 0.551 76 I N 1.557 122.128 120.570 0.002 0.000 2.846 76 I HA 0.399 4.569 4.170 0.000 0.000 0.307 76 I C -1.343 174.793 176.117 0.031 0.000 1.053 76 I CA -2.839 58.464 61.300 0.004 0.000 1.050 76 I CB 2.917 40.899 38.000 -0.030 0.000 1.239 76 I HN 0.528 nan 8.210 nan 0.000 0.439 77 P HA -0.081 nan 4.420 nan 0.000 0.215 77 P C -0.349 177.071 177.300 0.199 0.000 1.157 77 P CA 1.637 64.823 63.100 0.143 0.000 0.859 77 P CB 0.163 31.990 31.700 0.211 0.000 0.786 78 H N -1.946 117.124 119.070 0.000 0.000 2.960 78 H HA 0.541 5.097 4.556 0.000 0.000 0.338 78 H C -0.873 174.456 175.328 0.002 0.000 1.261 78 H CA -1.028 55.021 56.048 0.001 0.000 1.136 78 H CB 0.393 30.156 29.762 0.002 0.000 1.875 78 H HN -0.148 nan 8.280 nan 0.000 0.550 79 E N 1.346 121.494 120.200 -0.086 0.000 2.283 79 E HA 0.598 4.948 4.350 0.000 0.000 0.267 79 E C 0.158 176.648 176.600 -0.183 0.000 1.045 79 E CA -0.816 55.500 56.400 -0.140 0.000 0.884 79 E CB 1.540 31.218 29.700 -0.037 0.000 1.106 79 E HN 0.665 nan 8.360 nan 0.000 0.408 80 I N -3.053 117.429 120.570 -0.146 0.000 2.841 80 I HA 0.538 4.708 4.170 0.000 0.000 0.298 80 I C -1.050 175.040 176.117 -0.044 0.000 1.304 80 I CA -1.134 60.108 61.300 -0.097 0.000 1.019 80 I CB 2.338 40.253 38.000 -0.141 0.000 1.282 80 I HN 0.358 nan 8.210 nan 0.000 0.432 81 E N 3.622 123.814 120.200 -0.013 0.000 2.195 81 E HA 0.761 5.111 4.350 0.000 0.000 0.271 81 E C -1.394 175.212 176.600 0.012 0.000 0.923 81 E CA -1.068 55.332 56.400 -0.001 0.000 0.790 81 E CB 3.282 32.986 29.700 0.006 0.000 1.155 81 E HN 0.436 nan 8.360 nan 0.000 0.402 82 V N 2.561 122.487 119.914 0.021 0.000 2.668 82 V HA 0.152 4.272 4.120 0.000 0.000 0.304 82 V C -0.805 175.324 176.094 0.059 0.000 1.071 82 V CA -0.853 61.473 62.300 0.043 0.000 0.894 82 V CB 1.958 33.812 31.823 0.052 0.000 1.008 82 V HN 0.642 nan 8.190 nan 0.000 0.425 83 E N 3.781 124.016 120.200 0.059 0.000 2.200 83 E HA 0.353 4.703 4.350 0.000 0.000 0.283 83 E C -1.231 175.442 176.600 0.121 0.000 1.015 83 E CA -0.424 56.014 56.400 0.063 0.000 0.819 83 E CB 1.840 31.549 29.700 0.016 0.000 1.081 83 E HN 0.524 nan 8.360 nan 0.000 0.397 84 F N 3.367 123.312 119.950 -0.008 0.000 2.293 84 F HA 0.355 4.882 4.527 0.000 0.000 0.370 84 F C 1.013 176.789 175.800 -0.040 0.000 1.090 84 F CA 0.174 58.165 58.000 -0.015 0.000 1.133 84 F CB 0.133 39.135 39.000 0.003 0.000 1.360 84 F HN 0.724 nan 8.300 nan 0.000 0.489 85 G N 4.030 112.604 108.800 -0.376 0.000 3.581 85 G HA2 -0.440 3.520 3.960 0.000 0.000 0.336 85 G HA3 -0.440 3.520 3.960 0.000 0.000 0.336 85 G C 1.094 175.912 174.900 -0.136 0.000 1.259 85 G CA 0.695 45.606 45.100 -0.314 0.000 1.001 85 G HN 1.315 nan 8.290 nan 0.000 0.662 86 A N -0.499 122.267 122.820 -0.091 0.000 2.085 86 A HA 0.646 4.966 4.320 0.000 0.000 0.208 86 A C 1.352 178.937 177.584 0.001 0.000 1.191 86 A CA 1.690 53.702 52.037 -0.040 0.000 0.799 86 A CB 0.205 19.181 19.000 -0.039 0.000 0.877 86 A HN 1.337 nan 8.150 nan 0.000 0.473 87 S N 0.605 116.329 115.700 0.041 0.000 2.442 87 S HA 0.507 4.977 4.470 0.000 0.000 0.297 87 S C -0.376 174.267 174.600 0.071 0.000 1.131 87 S CA -0.645 57.591 58.200 0.060 0.000 1.092 87 S CB 1.640 64.891 63.200 0.086 0.000 0.998 87 S HN 0.456 nan 8.310 nan 0.000 0.478 88 K N 2.341 122.767 120.400 0.044 0.000 2.166 88 K HA 0.746 5.066 4.320 0.000 0.000 0.245 88 K C -1.286 175.333 176.600 0.031 0.000 0.967 88 K CA -0.861 55.449 56.287 0.039 0.000 0.863 88 K CB 1.191 33.704 32.500 0.022 0.000 1.107 88 K HN 0.687 nan 8.250 nan 0.000 0.436 89 I N 2.213 122.798 120.570 0.025 0.000 2.692 89 I HA 0.289 4.459 4.170 0.000 0.000 0.293 89 I C -1.658 174.460 176.117 0.001 0.000 1.200 89 I CA -0.919 60.388 61.300 0.012 0.000 1.036 89 I CB 2.127 40.133 38.000 0.010 0.000 1.258 89 I HN 0.324 nan 8.210 nan 0.000 0.421 90 V N 7.218 127.128 119.914 -0.006 0.000 2.417 90 V HA 0.502 4.622 4.120 0.000 0.000 0.291 90 V C -0.711 175.368 176.094 -0.024 0.000 1.024 90 V CA -0.667 61.625 62.300 -0.014 0.000 0.861 90 V CB 1.278 33.095 31.823 -0.010 0.000 0.985 90 V HN 0.375 nan 8.190 nan 0.000 0.436 91 L N 4.932 126.131 121.223 -0.041 0.000 2.316 91 L HA 0.589 4.929 4.340 0.000 0.000 0.280 91 L C -0.179 176.655 176.870 -0.061 0.000 1.006 91 L CA -0.317 54.491 54.840 -0.054 0.000 0.836 91 L CB 1.261 43.275 42.059 -0.075 0.000 1.221 91 L HN 0.717 nan 8.230 nan 0.000 0.418 92 K N 5.993 126.368 120.400 -0.042 0.000 2.545 92 K HA 0.545 4.865 4.320 0.000 0.000 0.252 92 K C -2.668 173.917 176.600 -0.025 0.000 0.948 92 K CA -1.633 54.634 56.287 -0.033 0.000 0.827 92 K CB 2.324 34.812 32.500 -0.019 0.000 1.128 92 K HN 0.200 nan 8.250 nan 0.000 0.429 93 P HA 0.051 nan 4.420 nan 0.000 0.268 93 P C -1.121 176.177 177.300 -0.004 0.000 1.204 93 P CA -0.138 62.955 63.100 -0.012 0.000 0.768 93 P CB 1.309 33.008 31.700 -0.003 0.000 0.842 94 A N 3.202 126.020 122.820 -0.003 0.000 2.311 94 A HA 0.700 5.019 4.320 0.000 0.000 0.334 94 A C 0.183 177.768 177.584 0.002 0.000 1.139 94 A CA -0.691 51.346 52.037 -0.000 0.000 0.830 94 A CB 0.915 19.914 19.000 -0.002 0.000 1.234 94 A HN 0.600 nan 8.150 nan 0.000 0.483 95 A N 1.511 124.333 122.820 0.003 0.000 2.448 95 A HA 0.540 4.860 4.320 0.000 0.000 0.239 95 A C -2.355 175.231 177.584 0.004 0.000 1.080 95 A CA -0.935 51.105 52.037 0.004 0.000 0.779 95 A CB -0.859 18.143 19.000 0.004 0.000 1.026 95 A HN 0.568 nan 8.150 nan 0.000 0.499 96 P HA 0.232 nan 4.420 nan 0.000 0.262 96 P C 0.535 177.837 177.300 0.003 0.000 1.182 96 P CA 2.174 65.276 63.100 0.004 0.000 0.761 96 P CB 0.266 31.969 31.700 0.005 0.000 0.795 97 G N 1.841 110.643 108.800 0.003 0.000 2.473 97 G HA2 -0.185 3.775 3.960 0.000 0.000 0.289 97 G HA3 -0.185 3.775 3.960 0.000 0.000 0.289 97 G C 0.453 175.354 174.900 0.002 0.000 1.084 97 G CA 0.144 45.246 45.100 0.003 0.000 1.215 97 G HN 0.480 nan 8.290 nan 0.000 0.527 98 T N -0.566 113.989 114.554 0.002 0.000 3.393 98 T HA 0.709 5.059 4.350 0.000 0.000 0.231 98 T C 1.185 175.885 174.700 0.001 0.000 0.983 98 T CA 1.419 63.520 62.100 0.001 0.000 1.272 98 T CB 0.601 69.469 68.868 0.000 0.000 1.214 98 T HN 2.237 nan 8.240 nan 0.000 0.368 99 G N 0.328 109.128 108.800 0.000 0.000 2.326 99 G HA2 0.194 4.154 3.960 0.000 0.000 0.413 99 G HA3 0.194 4.154 3.960 0.000 0.000 0.413 99 G C -1.473 173.426 174.900 -0.001 0.000 1.444 99 G CA -0.748 44.352 45.100 0.000 0.000 1.002 99 G HN 0.371 nan 8.290 nan 0.000 0.649 100 V N 2.394 122.307 119.914 -0.001 0.000 2.299 100 V HA 0.405 4.525 4.120 0.000 0.000 0.255 100 V C 1.026 177.119 176.094 -0.003 0.000 1.100 100 V CA -0.693 61.605 62.300 -0.003 0.000 0.938 100 V CB 0.648 32.469 31.823 -0.004 0.000 1.139 100 V HN 0.889 nan 8.190 nan 0.000 0.490 101 I N 2.549 123.117 120.570 -0.003 0.000 2.291 101 I HA 0.903 5.073 4.170 0.000 0.000 0.290 101 I C -0.061 176.053 176.117 -0.004 0.000 1.050 101 I CA 0.088 61.386 61.300 -0.003 0.000 1.245 101 I CB 0.556 38.555 38.000 -0.002 0.000 1.405 101 I HN 0.550 nan 8.210 nan 0.000 0.478 102 A N 4.277 127.095 122.820 -0.002 0.000 2.564 102 A HA 0.818 5.138 4.320 0.000 0.000 0.291 102 A C -0.170 177.414 177.584 0.000 0.000 1.102 102 A CA -0.250 51.785 52.037 -0.002 0.000 0.660 102 A CB 0.668 19.665 19.000 -0.006 0.000 1.283 102 A HN 0.907 nan 8.150 nan 0.000 0.430 103 G N -1.316 107.484 108.800 0.001 0.000 2.616 103 G HA2 0.582 4.542 3.960 0.000 0.000 0.268 103 G HA3 0.582 4.542 3.960 0.000 0.000 0.268 103 G C 1.214 176.117 174.900 0.005 0.000 1.213 103 G CA 0.479 45.581 45.100 0.004 0.000 0.926 103 G HN 1.903 nan 8.290 nan 0.000 0.523 104 A N -0.536 122.289 122.820 0.008 0.000 1.896 104 A HA -0.143 4.177 4.320 0.000 0.000 0.220 104 A C 2.588 180.177 177.584 0.008 0.000 1.206 104 A CA 2.531 54.574 52.037 0.010 0.000 0.647 104 A CB -0.995 18.014 19.000 0.015 0.000 0.828 104 A HN 0.619 nan 8.150 nan 0.000 0.455 105 V N 1.188 121.107 119.914 0.009 0.000 2.214 105 V HA -0.180 3.940 4.120 0.000 0.000 0.245 105 V C 0.055 176.145 176.094 -0.005 0.000 1.047 105 V CA 2.580 64.883 62.300 0.005 0.000 0.998 105 V CB -1.650 30.177 31.823 0.007 0.000 0.633 105 V HN 0.511 nan 8.190 nan 0.000 0.446 106 P HA -0.187 nan 4.420 nan 0.000 0.220 106 P C 1.570 178.861 177.300 -0.014 0.000 1.148 106 P CA 1.585 64.677 63.100 -0.013 0.000 0.803 106 P CB -0.047 31.647 31.700 -0.010 0.000 0.782 107 R N 0.361 120.856 120.500 -0.008 0.000 2.056 107 R HA -0.001 4.339 4.340 0.000 0.000 0.227 107 R C 2.421 178.717 176.300 -0.007 0.000 1.149 107 R CA 1.434 57.530 56.100 -0.007 0.000 0.937 107 R CB -1.045 29.253 30.300 -0.002 0.000 0.835 107 R HN -0.016 nan 8.270 nan 0.000 0.430 108 A N 1.423 124.241 122.820 -0.003 0.000 1.985 108 A HA -0.237 4.083 4.320 0.000 0.000 0.223 108 A C 2.154 179.732 177.584 -0.010 0.000 1.189 108 A CA 1.954 53.990 52.037 -0.001 0.000 0.658 108 A CB -0.718 18.285 19.000 0.004 0.000 0.820 108 A HN 0.448 nan 8.150 nan 0.000 0.464 109 I N -0.803 119.756 120.570 -0.019 0.000 2.141 109 I HA -0.198 3.972 4.170 0.000 0.000 0.236 109 I C 2.252 178.351 176.117 -0.030 0.000 1.071 109 I CA 1.041 62.321 61.300 -0.033 0.000 1.345 109 I CB -0.408 37.565 38.000 -0.045 0.000 1.066 109 I HN 0.255 nan 8.210 nan 0.000 0.406 110 L N 0.600 121.807 121.223 -0.026 0.000 2.349 110 L HA -0.232 4.108 4.340 0.000 0.000 0.220 110 L C 2.371 179.232 176.870 -0.016 0.000 1.130 110 L CA 1.231 56.057 54.840 -0.023 0.000 0.791 110 L CB -0.556 41.491 42.059 -0.021 0.000 0.918 110 L HN 0.409 nan 8.230 nan 0.000 0.444 111 E N 0.791 120.985 120.200 -0.011 0.000 2.008 111 E HA -0.167 4.183 4.350 0.000 0.000 0.191 111 E C 2.008 178.607 176.600 -0.002 0.000 0.986 111 E CA 0.773 57.171 56.400 -0.004 0.000 0.807 111 E CB -0.006 29.695 29.700 0.001 0.000 0.766 111 E HN 0.478 nan 8.360 nan 0.000 0.450 112 L N 0.073 121.294 121.223 -0.003 0.000 2.675 112 L HA 0.139 4.479 4.340 0.000 0.000 0.238 112 L C 1.923 178.783 176.870 -0.017 0.000 1.155 112 L CA 0.285 55.125 54.840 -0.000 0.000 0.881 112 L CB -0.317 41.743 42.059 0.002 0.000 1.008 112 L HN 0.099 nan 8.230 nan 0.000 0.443 113 A N 0.570 123.377 122.820 -0.022 0.000 2.208 113 A HA 0.342 4.662 4.320 0.000 0.000 0.209 113 A C 1.887 179.462 177.584 -0.015 0.000 1.161 113 A CA 0.668 52.688 52.037 -0.029 0.000 0.782 113 A CB -0.373 18.608 19.000 -0.032 0.000 0.816 113 A HN 0.575 nan 8.150 nan 0.000 0.477 114 G N -1.096 107.701 108.800 -0.005 0.000 2.147 114 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 114 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 114 G C 0.144 175.044 174.900 0.001 0.000 1.005 114 G CA 0.204 45.306 45.100 0.003 0.000 0.713 114 G HN 0.989 nan 8.290 nan 0.000 0.515 115 V N -0.869 119.043 119.914 -0.004 0.000 2.997 115 V HA 0.872 4.992 4.120 0.000 0.000 0.311 115 V C 1.079 177.172 176.094 -0.002 0.000 1.066 115 V CA 0.423 62.720 62.300 -0.004 0.000 1.039 115 V CB 1.499 33.316 31.823 -0.010 0.000 1.081 115 V HN 0.395 nan 8.190 nan 0.000 0.467 116 T N -1.332 113.221 114.554 -0.001 0.000 3.434 116 T HA 0.137 4.487 4.350 0.000 0.000 0.279 116 T C -0.183 174.516 174.700 -0.001 0.000 0.955 116 T CA -0.132 61.968 62.100 -0.000 0.000 1.048 116 T CB 0.278 69.147 68.868 0.002 0.000 1.186 116 T HN 0.633 nan 8.240 nan 0.000 0.485 117 D N 1.546 121.945 120.400 -0.001 0.000 2.359 117 D HA 0.651 5.291 4.640 0.000 0.000 0.230 117 D C -1.038 175.259 176.300 -0.005 0.000 1.118 117 D CA -0.102 53.897 54.000 -0.002 0.000 0.844 117 D CB 1.856 42.656 40.800 0.000 0.000 1.059 117 D HN 0.222 nan 8.370 nan 0.000 0.493 118 I N 2.314 122.880 120.570 -0.007 0.000 2.750 118 I HA 0.106 4.276 4.170 0.000 0.000 0.283 118 I C -1.755 174.355 176.117 -0.011 0.000 1.464 118 I CA -0.276 61.016 61.300 -0.012 0.000 1.093 118 I CB 1.083 39.073 38.000 -0.017 0.000 1.417 118 I HN 0.196 nan 8.210 nan 0.000 0.424 119 L N 6.510 127.726 121.223 -0.012 0.000 2.349 119 L HA 0.724 5.064 4.340 0.000 0.000 0.275 119 L C 0.399 177.261 176.870 -0.014 0.000 1.115 119 L CA -0.165 54.669 54.840 -0.010 0.000 0.820 119 L CB 1.254 43.308 42.059 -0.008 0.000 1.135 119 L HN 0.731 nan 8.230 nan 0.000 0.445 120 T N 0.619 115.166 114.554 -0.011 0.000 2.883 120 T HA 0.703 5.053 4.350 0.000 0.000 0.301 120 T C -1.053 173.643 174.700 -0.007 0.000 1.158 120 T CA -0.887 61.206 62.100 -0.012 0.000 1.007 120 T CB 2.404 71.264 68.868 -0.013 0.000 1.186 120 T HN 0.487 nan 8.240 nan 0.000 0.499 121 K N 1.456 121.852 120.400 -0.006 0.000 2.565 121 K HA 0.413 4.733 4.320 0.000 0.000 0.251 121 K C -1.043 175.557 176.600 0.001 0.000 0.956 121 K CA -0.344 55.942 56.287 -0.002 0.000 0.809 121 K CB 1.774 34.273 32.500 -0.001 0.000 1.267 121 K HN 0.780 nan 8.250 nan 0.000 0.438 122 E N 3.688 123.890 120.200 0.004 0.000 2.354 122 E HA 0.376 4.726 4.350 0.000 0.000 0.269 122 E C -0.393 176.212 176.600 0.008 0.000 1.036 122 E CA -0.357 56.048 56.400 0.008 0.000 0.876 122 E CB 0.919 30.625 29.700 0.009 0.000 1.009 122 E HN 0.386 nan 8.360 nan 0.000 0.416 123 L N 0.827 122.057 121.223 0.011 0.000 2.469 123 L HA 0.509 4.849 4.340 0.000 0.000 0.256 123 L C 0.495 177.372 176.870 0.011 0.000 1.006 123 L CA -0.606 54.239 54.840 0.009 0.000 0.832 123 L CB 2.034 44.097 42.059 0.007 0.000 1.421 123 L HN 0.874 nan 8.230 nan 0.000 0.410 124 G N 1.015 109.819 108.800 0.007 0.000 2.601 124 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 124 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 124 G C -0.024 174.880 174.900 0.007 0.000 1.289 124 G CA 0.062 45.164 45.100 0.005 0.000 0.920 124 G HN 0.860 nan 8.290 nan 0.000 0.571 125 S N -0.240 115.463 115.700 0.006 0.000 2.626 125 S HA 0.176 4.646 4.470 0.000 0.000 0.303 125 S C 1.340 175.949 174.600 0.015 0.000 1.256 125 S CA 1.003 59.208 58.200 0.007 0.000 1.069 125 S CB 0.128 63.331 63.200 0.005 0.000 0.807 125 S HN 0.666 nan 8.310 nan 0.000 0.500 126 R N 3.200 123.707 120.500 0.012 0.000 2.568 126 R HA 0.164 4.504 4.340 0.000 0.000 0.288 126 R C 0.126 176.434 176.300 0.014 0.000 1.077 126 R CA -0.334 55.775 56.100 0.014 0.000 1.102 126 R CB -0.141 30.166 30.300 0.011 0.000 1.278 126 R HN 0.570 nan 8.270 nan 0.000 0.560 127 N N 2.235 120.943 118.700 0.013 0.000 2.418 127 N HA -0.033 4.707 4.740 0.000 0.000 0.277 127 N C -1.789 173.727 175.510 0.011 0.000 1.317 127 N CA -1.451 51.605 53.050 0.009 0.000 0.922 127 N CB 0.991 39.477 38.487 -0.001 0.000 1.194 127 N HN -0.053 nan 8.380 nan 0.000 0.485 128 P HA -0.283 nan 4.420 nan 0.000 0.209 128 P C 1.642 178.951 177.300 0.016 0.000 1.080 128 P CA 1.653 64.766 63.100 0.022 0.000 0.971 128 P CB 0.076 31.798 31.700 0.037 0.000 0.768 129 I N -1.241 119.327 120.570 -0.003 0.000 2.132 129 I HA -0.389 3.781 4.170 0.000 0.000 0.238 129 I C 2.082 178.192 176.117 -0.010 0.000 1.012 129 I CA 2.071 63.344 61.300 -0.046 0.000 1.288 129 I CB -0.927 36.947 38.000 -0.209 0.000 0.997 129 I HN 0.065 nan 8.210 nan 0.000 0.402 130 N N 0.382 119.052 118.700 -0.049 0.000 2.309 130 N HA -0.102 4.638 4.740 0.000 0.000 0.182 130 N C 1.740 177.276 175.510 0.043 0.000 1.018 130 N CA 1.104 54.152 53.050 -0.002 0.000 0.876 130 N CB -0.125 38.431 38.487 0.116 0.000 0.972 130 N HN 0.319 nan 8.380 nan 0.000 0.434 131 I N 1.382 121.973 120.570 0.035 0.000 2.202 131 I HA -0.162 4.008 4.170 0.000 0.000 0.242 131 I C 2.369 178.486 176.117 0.002 0.000 1.091 131 I CA 0.529 61.846 61.300 0.028 0.000 1.368 131 I CB -1.507 36.505 38.000 0.020 0.000 1.058 131 I HN -0.014 nan 8.210 nan 0.000 0.410 132 A N 0.925 123.747 122.820 0.003 0.000 1.863 132 A HA -0.301 4.019 4.320 0.000 0.000 0.218 132 A C 2.240 179.759 177.584 -0.107 0.000 1.233 132 A CA 2.116 54.129 52.037 -0.040 0.000 0.655 132 A CB -1.551 17.432 19.000 -0.028 0.000 0.839 132 A HN 0.379 nan 8.150 nan 0.000 0.454 133 Y N -0.026 120.049 120.300 -0.374 0.000 2.173 133 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 133 Y C 2.950 178.602 175.900 -0.414 0.000 1.192 133 Y CA 1.117 58.870 58.100 -0.578 0.000 1.176 133 Y CB -0.989 36.669 38.460 -1.336 0.000 0.969 133 Y HN 0.377 nan 8.280 nan 0.000 0.519 134 A N -0.230 122.526 122.820 -0.108 0.000 1.851 134 A HA -0.241 4.079 4.320 0.000 0.000 0.216 134 A C 2.347 179.921 177.584 -0.017 0.000 1.195 134 A CA 2.608 54.655 52.037 0.016 0.000 0.622 134 A CB -1.404 17.640 19.000 0.073 0.000 0.831 134 A HN 0.447 nan 8.150 nan 0.000 0.444 135 T N 0.521 115.053 114.554 -0.037 0.000 2.649 135 T HA -0.263 4.087 4.350 0.000 0.000 0.268 135 T C 1.955 176.619 174.700 -0.061 0.000 1.036 135 T CA 1.954 64.027 62.100 -0.045 0.000 1.157 135 T CB -0.399 68.439 68.868 -0.050 0.000 0.861 135 T HN 0.340 nan 8.240 nan 0.000 0.445 136 M N 1.179 120.722 119.600 -0.095 0.000 2.139 136 M HA -0.034 4.446 4.480 0.000 0.000 0.260 136 M C 2.396 178.659 176.300 -0.061 0.000 1.078 136 M CA 1.455 56.695 55.300 -0.100 0.000 1.106 136 M CB -1.409 31.094 32.600 -0.162 0.000 1.275 136 M HN 0.116 nan 8.290 nan 0.000 0.425 137 E N 0.414 120.585 120.200 -0.048 0.000 2.208 137 E HA -0.200 4.150 4.350 0.000 0.000 0.202 137 E C 1.950 178.556 176.600 0.011 0.000 1.014 137 E CA 1.591 57.993 56.400 0.003 0.000 0.819 137 E CB -0.268 29.467 29.700 0.059 0.000 0.735 137 E HN 0.512 nan 8.360 nan 0.000 0.469 138 A N 1.079 123.899 122.820 -0.001 0.000 1.841 138 A HA -0.204 4.116 4.320 0.000 0.000 0.216 138 A C 2.417 179.989 177.584 -0.021 0.000 1.199 138 A CA 1.595 53.626 52.037 -0.011 0.000 0.621 138 A CB -0.981 18.005 19.000 -0.024 0.000 0.835 138 A HN 0.227 nan 8.150 nan 0.000 0.445 139 L N -1.407 119.797 121.223 -0.032 0.000 1.951 139 L HA -0.314 4.026 4.340 0.000 0.000 0.222 139 L C 2.727 179.592 176.870 -0.009 0.000 1.078 139 L CA 2.222 57.044 54.840 -0.030 0.000 0.778 139 L CB -0.707 41.328 42.059 -0.041 0.000 0.893 139 L HN 0.493 nan 8.230 nan 0.000 0.436 140 R N 0.008 120.501 120.500 -0.013 0.000 2.227 140 R HA -0.289 4.051 4.340 0.000 0.000 0.259 140 R C 1.976 178.290 176.300 0.024 0.000 1.139 140 R CA 2.240 58.340 56.100 -0.000 0.000 0.969 140 R CB -0.281 30.017 30.300 -0.004 0.000 0.903 140 R HN 0.497 nan 8.270 nan 0.000 0.452 141 Q N 0.092 119.912 119.800 0.033 0.000 2.329 141 Q HA 0.078 4.418 4.340 0.000 0.000 0.208 141 Q C -0.305 175.767 176.000 0.120 0.000 0.934 141 Q CA -0.126 55.714 55.803 0.062 0.000 0.951 141 Q CB 0.157 28.930 28.738 0.058 0.000 1.017 141 Q HN 0.338 nan 8.270 nan 0.000 0.490 142 L N 1.138 122.432 121.223 0.119 0.000 2.418 142 L HA 0.296 4.636 4.340 0.000 0.000 0.265 142 L C 0.267 177.261 176.870 0.206 0.000 1.143 142 L CA -0.236 54.759 54.840 0.259 0.000 0.809 142 L CB 0.615 42.755 42.059 0.135 0.000 1.124 142 L HN 0.027 nan 8.230 nan 0.000 0.456 143 R N 0.294 120.923 120.500 0.215 0.000 2.808 143 R HA 0.612 4.952 4.340 0.000 0.000 0.272 143 R C -0.752 175.510 176.300 -0.063 0.000 0.995 143 R CA -0.775 55.305 56.100 -0.034 0.000 0.917 143 R CB 1.980 32.185 30.300 -0.159 0.000 1.217 143 R HN 0.707 nan 8.270 nan 0.000 0.471 144 T N -2.870 111.656 114.554 -0.047 0.000 2.924 144 T HA 0.309 4.659 4.350 0.000 0.000 0.291 144 T C 0.955 175.628 174.700 -0.046 0.000 1.045 144 T CA -0.863 61.221 62.100 -0.027 0.000 1.015 144 T CB 2.304 71.172 68.868 -0.001 0.000 1.103 144 T HN 0.450 nan 8.240 nan 0.000 0.496 145 K N 0.631 121.011 120.400 -0.034 0.000 2.189 145 K HA -0.205 4.115 4.320 0.000 0.000 0.207 145 K C 2.016 178.600 176.600 -0.027 0.000 1.046 145 K CA 1.775 58.043 56.287 -0.032 0.000 0.928 145 K CB -0.864 31.625 32.500 -0.018 0.000 0.720 145 K HN 0.762 nan 8.250 nan 0.000 0.458 146 A N 2.459 125.268 122.820 -0.019 0.000 1.836 146 A HA -0.204 4.116 4.320 0.000 0.000 0.212 146 A C 1.523 179.096 177.584 -0.018 0.000 1.243 146 A CA 2.117 54.145 52.037 -0.014 0.000 0.620 146 A CB -1.091 17.904 19.000 -0.007 0.000 0.889 146 A HN 0.541 nan 8.150 nan 0.000 0.463 147 D N -0.166 120.224 120.400 -0.017 0.000 2.389 147 D HA -0.075 4.565 4.640 0.000 0.000 0.221 147 D C 1.402 177.686 176.300 -0.027 0.000 0.974 147 D CA 1.126 55.115 54.000 -0.017 0.000 0.923 147 D CB -0.733 40.060 40.800 -0.011 0.000 0.892 147 D HN 0.182 nan 8.370 nan 0.000 0.518 148 V N 1.429 121.320 119.914 -0.039 0.000 2.249 148 V HA -0.198 3.922 4.120 0.000 0.000 0.239 148 V C 2.486 178.561 176.094 -0.032 0.000 1.038 148 V CA 1.868 64.139 62.300 -0.048 0.000 1.005 148 V CB -0.748 31.033 31.823 -0.070 0.000 0.646 148 V HN 0.342 nan 8.190 nan 0.000 0.455 149 E N 1.327 121.510 120.200 -0.028 0.000 2.409 149 E HA -0.274 4.076 4.350 0.000 0.000 0.198 149 E C 2.144 178.735 176.600 -0.015 0.000 1.024 149 E CA 1.131 57.519 56.400 -0.020 0.000 0.861 149 E CB -0.470 29.220 29.700 -0.017 0.000 0.788 149 E HN 0.582 nan 8.360 nan 0.000 0.521 150 R N 1.483 121.974 120.500 -0.015 0.000 2.096 150 R HA -0.099 4.241 4.340 0.000 0.000 0.235 150 R C 2.057 178.351 176.300 -0.010 0.000 1.127 150 R CA 1.237 57.330 56.100 -0.011 0.000 0.968 150 R CB -0.156 30.138 30.300 -0.010 0.000 0.861 150 R HN 0.275 nan 8.270 nan 0.000 0.440 151 L N -0.005 121.210 121.223 -0.012 0.000 2.418 151 L HA 0.084 4.424 4.340 0.000 0.000 0.218 151 L C 1.055 177.919 176.870 -0.010 0.000 1.125 151 L CA 0.531 55.365 54.840 -0.011 0.000 0.835 151 L CB -0.047 42.004 42.059 -0.012 0.000 0.953 151 L HN 0.120 nan 8.230 nan 0.000 0.454 152 R N 0.231 120.724 120.500 -0.012 0.000 3.863 152 R HA 0.129 4.469 4.340 0.000 0.000 0.304 152 R C 0.760 177.055 176.300 -0.008 0.000 1.485 152 R CA -0.320 55.774 56.100 -0.010 0.000 1.355 152 R CB 0.441 30.733 30.300 -0.013 0.000 1.457 152 R HN 0.099 nan 8.270 nan 0.000 0.669 153 K N 0.279 120.675 120.400 -0.007 0.000 2.260 153 K HA 0.168 4.488 4.320 0.000 0.000 0.191 153 K C 1.042 177.640 176.600 -0.004 0.000 1.076 153 K CA 1.013 57.297 56.287 -0.005 0.000 1.077 153 K CB -0.159 32.338 32.500 -0.004 0.000 1.423 153 K HN 0.447 nan 8.250 nan 0.000 0.462 154 G N 0.358 109.156 108.800 -0.003 0.000 2.610 154 G HA2 0.241 4.201 3.960 0.000 0.000 0.136 154 G HA3 0.241 4.201 3.960 0.000 0.000 0.136 154 G C -0.187 174.712 174.900 -0.002 0.000 1.070 154 G CA 0.650 45.748 45.100 -0.003 0.000 0.812 154 G HN 0.669 nan 8.290 nan 0.000 0.495 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440