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 2vvr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKIAFGCDH VGFILKHEIV AHLVERGVEV IDKGTWSSER TDYPHYASQV DATA SEQUENCE ALAVAGGEVD GGILICGTGV GISIAANKFA GIRAVVCSEP YSAQLSRQNN DATA SEQUENCE DTNVLAFGSR VVGLELAKMI VDAWLGAQYE GGRHQQRVEA ITAIEQ 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.137 0.000 1.302 2 K N 1.082 121.482 120.400 -0.001 0.000 2.242 2 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 2 K C 0.518 177.135 176.600 0.029 0.000 1.050 2 K CA 0.820 57.113 56.287 0.010 0.000 0.981 2 K CB 0.750 33.252 32.500 0.004 0.000 0.795 2 K HN 0.595 nan 8.250 nan 0.000 0.477 3 K N 0.816 121.238 120.400 0.037 0.000 2.371 3 K HA 0.482 4.802 4.320 -0.000 0.000 0.251 3 K C -0.681 175.966 176.600 0.079 0.000 0.934 3 K CA -0.714 55.605 56.287 0.055 0.000 0.798 3 K CB 2.141 34.668 32.500 0.045 0.000 1.204 3 K HN -0.287 nan 8.250 nan 0.000 0.427 4 I N 1.615 122.247 120.570 0.102 0.000 2.533 4 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 4 I C -0.462 175.732 176.117 0.130 0.000 1.056 4 I CA -0.887 60.496 61.300 0.139 0.000 1.057 4 I CB 1.705 39.821 38.000 0.192 0.000 1.240 4 I HN 0.936 nan 8.210 nan 0.000 0.423 5 A N 6.373 129.258 122.820 0.108 0.000 2.289 5 A HA 0.582 4.902 4.320 -0.000 0.000 0.298 5 A C -0.998 176.652 177.584 0.109 0.000 1.208 5 A CA -0.240 51.854 52.037 0.095 0.000 0.845 5 A CB 0.263 19.284 19.000 0.035 0.000 1.125 5 A HN 0.522 nan 8.150 nan 0.000 0.517 6 F N 2.603 122.545 119.950 -0.014 0.000 2.443 6 F HA 0.700 5.227 4.527 -0.000 0.000 0.335 6 F C 0.385 176.132 175.800 -0.090 0.000 1.104 6 F CA -0.042 57.925 58.000 -0.055 0.000 1.013 6 F CB 1.757 40.731 39.000 -0.043 0.000 1.136 6 F HN 0.699 nan 8.300 nan 0.000 0.470 7 G N 2.881 111.096 108.800 -0.976 0.000 2.659 7 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 7 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 7 G C -1.917 172.411 174.900 -0.954 0.000 1.369 7 G CA -0.565 44.110 45.100 -0.708 0.000 0.937 7 G HN 1.251 nan 8.290 nan 0.000 0.485 8 C N 0.811 119.716 119.300 -0.660 0.000 3.285 8 C HA 0.862 5.322 4.460 -0.000 0.000 0.325 8 C C -0.514 174.134 174.990 -0.570 0.000 1.304 8 C CA -0.849 57.861 59.018 -0.513 0.000 1.319 8 C CB 1.427 28.971 27.740 -0.327 0.000 1.640 8 C HN 0.974 nan 8.230 nan 0.000 0.477 9 D N 0.375 120.586 120.400 -0.316 0.000 2.507 9 D HA 0.225 4.865 4.640 -0.000 0.000 0.280 9 D C 1.412 177.625 176.300 -0.146 0.000 1.219 9 D CA 0.230 54.103 54.000 -0.211 0.000 1.085 9 D CB -0.043 40.782 40.800 0.041 0.000 1.134 9 D HN 0.867 nan 8.370 nan 0.000 0.583 10 H N -1.283 117.736 119.070 -0.085 0.000 2.456 10 H HA -0.047 4.509 4.556 -0.000 0.000 0.296 10 H C 1.661 177.014 175.328 0.041 0.000 1.079 10 H CA 1.238 57.258 56.048 -0.048 0.000 1.322 10 H CB -0.775 28.965 29.762 -0.038 0.000 1.388 10 H HN 0.172 nan 8.280 nan 0.000 0.538 11 V N 1.137 120.800 119.914 -0.417 0.000 2.446 11 V HA -0.001 4.119 4.120 -0.000 0.000 0.244 11 V C 3.007 179.033 176.094 -0.113 0.000 1.039 11 V CA 1.327 63.484 62.300 -0.238 0.000 1.045 11 V CB -0.853 30.781 31.823 -0.315 0.000 0.681 11 V HN 0.612 nan 8.190 nan 0.000 0.459 12 G N -0.771 107.944 108.800 -0.142 0.000 2.448 12 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 12 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 12 G C 1.569 176.454 174.900 -0.025 0.000 1.127 12 G CA 0.703 45.737 45.100 -0.110 0.000 0.766 12 G HN 0.481 nan 8.290 nan 0.000 0.552 13 F N 2.186 122.047 119.950 -0.148 0.000 2.192 13 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 13 F C 2.486 178.205 175.800 -0.135 0.000 1.079 13 F CA 1.600 59.517 58.000 -0.138 0.000 1.303 13 F CB -0.045 38.875 39.000 -0.132 0.000 1.024 13 F HN 0.283 nan 8.300 nan 0.000 0.494 14 I N -1.482 119.031 120.570 -0.095 0.000 2.530 14 I HA -0.232 3.938 4.170 -0.000 0.000 0.257 14 I C 1.511 177.510 176.117 -0.198 0.000 1.179 14 I CA 1.546 62.752 61.300 -0.156 0.000 1.440 14 I CB -0.578 37.398 38.000 -0.041 0.000 1.087 14 I HN 0.174 nan 8.210 nan 0.000 0.440 15 L N 0.399 121.531 121.223 -0.152 0.000 2.616 15 L HA 0.138 4.478 4.340 -0.000 0.000 0.229 15 L C 2.400 179.183 176.870 -0.146 0.000 1.110 15 L CA 0.120 54.908 54.840 -0.086 0.000 0.884 15 L CB -0.281 41.815 42.059 0.061 0.000 1.115 15 L HN 0.252 nan 8.230 nan 0.000 0.481 16 K N 0.619 120.826 120.400 -0.320 0.000 1.987 16 K HA -0.241 4.079 4.320 -0.000 0.000 0.216 16 K C 1.901 178.255 176.600 -0.409 0.000 1.051 16 K CA 2.067 58.116 56.287 -0.397 0.000 0.942 16 K CB -0.183 31.964 32.500 -0.588 0.000 0.722 16 K HN 0.382 nan 8.250 nan 0.000 0.444 17 H N -0.182 118.675 119.070 -0.356 0.000 2.387 17 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 17 H C 2.174 177.399 175.328 -0.171 0.000 1.099 17 H CA 1.204 57.103 56.048 -0.247 0.000 1.315 17 H CB 0.211 29.852 29.762 -0.202 0.000 1.380 17 H HN 0.338 nan 8.280 nan 0.000 0.513 18 E N 0.424 120.602 120.200 -0.036 0.000 2.107 18 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 18 E C 2.254 178.851 176.600 -0.004 0.000 0.982 18 E CA 0.462 56.851 56.400 -0.019 0.000 0.809 18 E CB 0.152 29.834 29.700 -0.031 0.000 0.756 18 E HN 0.448 nan 8.360 nan 0.000 0.459 19 I N 0.893 121.447 120.570 -0.027 0.000 2.252 19 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 19 I C 2.538 178.650 176.117 -0.008 0.000 1.102 19 I CA 0.714 62.037 61.300 0.039 0.000 1.385 19 I CB -1.160 36.927 38.000 0.146 0.000 1.064 19 I HN -0.076 nan 8.210 nan 0.000 0.414 20 V N 1.573 121.374 119.914 -0.188 0.000 2.287 20 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 20 V C 2.865 178.924 176.094 -0.058 0.000 1.053 20 V CA 1.946 64.126 62.300 -0.199 0.000 1.027 20 V CB -1.181 30.467 31.823 -0.291 0.000 0.646 20 V HN 0.461 nan 8.190 nan 0.000 0.447 21 A N -0.535 122.271 122.820 -0.024 0.000 1.908 21 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 21 A C 2.109 179.715 177.584 0.036 0.000 1.181 21 A CA 2.387 54.427 52.037 0.005 0.000 0.627 21 A CB -0.888 18.119 19.000 0.012 0.000 0.818 21 A HN 0.762 nan 8.150 nan 0.000 0.445 22 H N -0.230 118.829 119.070 -0.019 0.000 2.353 22 H HA -0.011 4.544 4.556 -0.000 0.000 0.300 22 H C 1.719 177.055 175.328 0.014 0.000 1.090 22 H CA 1.925 57.972 56.048 -0.001 0.000 1.327 22 H CB -0.238 29.526 29.762 0.003 0.000 1.383 22 H HN 0.380 nan 8.280 nan 0.000 0.508 23 L N -0.751 120.477 121.223 0.008 0.000 2.056 23 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 23 L C 2.513 179.354 176.870 -0.048 0.000 1.078 23 L CA 0.979 55.810 54.840 -0.015 0.000 0.749 23 L CB -0.348 41.749 42.059 0.063 0.000 0.901 23 L HN 0.200 nan 8.230 nan 0.000 0.433 24 V N -0.058 119.835 119.914 -0.035 0.000 2.295 24 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 24 V C 2.474 178.537 176.094 -0.053 0.000 1.049 24 V CA 2.124 64.405 62.300 -0.031 0.000 1.024 24 V CB -0.603 31.208 31.823 -0.021 0.000 0.648 24 V HN 0.535 nan 8.190 nan 0.000 0.447 25 E N 0.204 120.358 120.200 -0.076 0.000 2.130 25 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 25 E C 2.111 178.638 176.600 -0.121 0.000 0.998 25 E CA 1.078 57.424 56.400 -0.091 0.000 0.806 25 E CB 0.015 29.657 29.700 -0.096 0.000 0.738 25 E HN 0.354 nan 8.360 nan 0.000 0.459 26 R N -0.725 119.667 120.500 -0.180 0.000 2.323 26 R HA 0.044 4.384 4.340 -0.000 0.000 0.198 26 R C 1.218 177.476 176.300 -0.070 0.000 0.988 26 R CA 0.805 56.817 56.100 -0.146 0.000 1.041 26 R CB -0.047 30.139 30.300 -0.189 0.000 0.926 26 R HN 0.393 nan 8.270 nan 0.000 0.476 27 G N 0.679 109.448 108.800 -0.052 0.000 2.132 27 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.234 27 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.234 27 G C 0.126 175.020 174.900 -0.011 0.000 0.989 27 G CA 0.349 45.433 45.100 -0.026 0.000 0.676 27 G HN 0.329 nan 8.290 nan 0.000 0.522 28 V N -1.393 118.518 119.914 -0.005 0.000 2.539 28 V HA 0.797 4.917 4.120 -0.000 0.000 0.292 28 V C 0.326 176.434 176.094 0.024 0.000 1.045 28 V CA -0.543 61.769 62.300 0.019 0.000 0.945 28 V CB 1.954 33.805 31.823 0.046 0.000 0.993 28 V HN 0.403 nan 8.190 nan 0.000 0.464 29 E N 3.935 124.154 120.200 0.032 0.000 2.223 29 E HA 0.431 4.781 4.350 -0.000 0.000 0.282 29 E C -1.104 175.528 176.600 0.054 0.000 1.046 29 E CA -0.550 55.872 56.400 0.036 0.000 0.857 29 E CB 1.537 31.257 29.700 0.034 0.000 1.055 29 E HN 0.760 nan 8.360 nan 0.000 0.409 30 V N 6.454 126.401 119.914 0.054 0.000 2.407 30 V HA 0.215 4.335 4.120 -0.000 0.000 0.278 30 V C 0.065 176.213 176.094 0.088 0.000 1.037 30 V CA -0.722 61.623 62.300 0.075 0.000 0.900 30 V CB 1.222 33.070 31.823 0.041 0.000 0.983 30 V HN 0.628 nan 8.190 nan 0.000 0.459 31 I N 3.908 124.545 120.570 0.111 0.000 2.307 31 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 31 I C -0.024 176.193 176.117 0.165 0.000 1.021 31 I CA -0.456 60.917 61.300 0.122 0.000 1.224 31 I CB 1.160 39.219 38.000 0.098 0.000 1.376 31 I HN 0.578 nan 8.210 nan 0.000 0.470 32 D N 6.944 127.462 120.400 0.196 0.000 2.316 32 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 32 D C 0.628 177.096 176.300 0.280 0.000 1.171 32 D CA -0.080 54.069 54.000 0.247 0.000 0.856 32 D CB 1.147 42.102 40.800 0.259 0.000 1.090 32 D HN 0.216 nan 8.370 nan 0.000 0.476 33 K N 2.365 122.874 120.400 0.182 0.000 2.374 33 K HA 0.328 4.648 4.320 -0.000 0.000 0.196 33 K C 0.981 177.568 176.600 -0.021 0.000 1.023 33 K CA 0.033 56.423 56.287 0.172 0.000 1.103 33 K CB 0.268 32.817 32.500 0.082 0.000 0.848 33 K HN 0.718 nan 8.250 nan 0.000 0.528 34 G N 0.832 109.282 108.800 -0.584 0.000 2.685 34 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.387 34 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.387 34 G C -0.150 174.213 174.900 -0.895 0.000 1.324 34 G CA -0.262 43.842 45.100 -1.660 0.000 0.878 34 G HN 0.118 nan 8.290 nan 0.000 0.527 35 T N -1.014 112.894 114.554 -1.077 0.000 2.732 35 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 35 T C 0.798 175.028 174.700 -0.783 0.000 0.993 35 T CA 0.670 62.210 62.100 -0.933 0.000 0.966 35 T CB 0.379 68.858 68.868 -0.649 0.000 1.047 35 T HN 0.592 nan 8.240 nan 0.000 0.527 36 W N 1.019 122.223 121.300 -0.161 0.000 2.702 36 W HA 0.338 4.998 4.660 -0.000 0.000 0.369 36 W C 0.584 176.811 176.519 -0.487 0.000 0.987 36 W CA -0.458 56.824 57.345 -0.105 0.000 1.702 36 W CB -0.312 29.177 29.460 0.047 0.000 1.138 36 W HN 0.773 nan 8.180 nan 0.000 0.552 37 S N -0.920 114.290 115.700 -0.816 0.000 2.643 37 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 37 S C 0.514 174.556 174.600 -0.930 0.000 1.166 37 S CA -0.056 57.630 58.200 -0.856 0.000 0.815 37 S CB 1.340 64.406 63.200 -0.224 0.000 1.139 37 S HN -0.037 nan 8.310 nan 0.000 0.472 38 S N -0.750 114.716 115.700 -0.390 0.000 2.701 38 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 38 S C 0.345 174.933 174.600 -0.019 0.000 0.954 38 S CA -0.081 58.080 58.200 -0.064 0.000 0.936 38 S CB -0.681 62.587 63.200 0.114 0.000 0.777 38 S HN 0.766 nan 8.310 nan 0.000 0.518 39 E N 2.212 122.358 120.200 -0.091 0.000 2.376 39 E HA 0.069 4.419 4.350 -0.000 0.000 0.266 39 E C 0.160 176.655 176.600 -0.174 0.000 1.009 39 E CA -0.547 55.799 56.400 -0.090 0.000 0.902 39 E CB 0.509 30.171 29.700 -0.063 0.000 0.972 39 E HN 0.322 nan 8.360 nan 0.000 0.439 40 R N 2.659 122.963 120.500 -0.327 0.000 2.494 40 R HA -0.040 4.300 4.340 -0.000 0.000 0.291 40 R C -0.486 175.614 176.300 -0.332 0.000 0.953 40 R CA 0.995 56.680 56.100 -0.691 0.000 1.098 40 R CB 0.365 30.406 30.300 -0.431 0.000 0.911 40 R HN 0.543 nan 8.270 nan 0.000 0.407 41 T N 2.092 116.517 114.554 -0.215 0.000 2.792 41 T HA 0.206 4.556 4.350 -0.000 0.000 0.303 41 T C -1.794 173.065 174.700 0.264 0.000 1.310 41 T CA -0.889 61.280 62.100 0.116 0.000 1.007 41 T CB 1.363 70.382 68.868 0.251 0.000 1.335 41 T HN 0.493 nan 8.240 nan 0.000 0.504 42 D N 1.788 122.323 120.400 0.226 0.000 2.232 42 D HA 0.288 4.928 4.640 -0.000 0.000 0.242 42 D C 0.761 177.186 176.300 0.208 0.000 1.093 42 D CA -0.271 53.805 54.000 0.126 0.000 0.845 42 D CB 1.113 41.888 40.800 -0.042 0.000 1.124 42 D HN 0.663 nan 8.370 nan 0.000 0.467 43 Y N 2.205 122.638 120.300 0.222 0.000 2.274 43 Y HA 0.052 4.602 4.550 -0.000 0.000 0.290 43 Y C -1.148 174.848 175.900 0.160 0.000 1.145 43 Y CA 0.581 58.807 58.100 0.210 0.000 1.203 43 Y CB -1.904 36.599 38.460 0.071 0.000 0.984 43 Y HN 0.280 nan 8.280 nan 0.000 0.533 44 P HA -0.194 nan 4.420 nan 0.000 0.216 44 P C 1.079 178.374 177.300 -0.008 0.000 1.150 44 P CA 2.344 65.385 63.100 -0.099 0.000 0.837 44 P CB -0.185 31.372 31.700 -0.239 0.000 0.786 45 H N -1.253 117.715 119.070 -0.170 0.000 2.352 45 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 45 H C 1.569 176.694 175.328 -0.338 0.000 1.097 45 H CA 1.847 57.719 56.048 -0.293 0.000 1.311 45 H CB -0.852 28.612 29.762 -0.497 0.000 1.377 45 H HN 0.161 nan 8.280 nan 0.000 0.504 46 Y N -0.424 119.808 120.300 -0.115 0.000 2.286 46 Y HA 0.059 4.609 4.550 0.000 0.000 0.293 46 Y C 2.790 178.564 175.900 -0.210 0.000 1.124 46 Y CA 0.602 58.578 58.100 -0.207 0.000 1.178 46 Y CB -0.566 37.815 38.460 -0.131 0.000 1.010 46 Y HN 0.363 nan 8.280 nan 0.000 0.536 47 A N 0.110 122.936 122.820 0.010 0.000 1.873 47 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 47 A C 2.401 179.888 177.584 -0.162 0.000 1.193 47 A CA 2.471 54.489 52.037 -0.031 0.000 0.629 47 A CB -1.192 17.870 19.000 0.103 0.000 0.826 47 A HN 0.421 nan 8.150 nan 0.000 0.447 48 S N -0.375 115.234 115.700 -0.152 0.000 2.359 48 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 48 S C 2.152 176.498 174.600 -0.424 0.000 1.035 48 S CA 1.454 59.464 58.200 -0.316 0.000 1.018 48 S CB -0.393 62.796 63.200 -0.019 0.000 0.876 48 S HN 0.611 nan 8.310 nan 0.000 0.448 49 Q N 0.649 120.238 119.800 -0.352 0.000 2.061 49 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 49 Q C 2.511 178.386 176.000 -0.207 0.000 0.984 49 Q CA 1.215 56.860 55.803 -0.264 0.000 0.846 49 Q CB -0.910 27.684 28.738 -0.241 0.000 0.902 49 Q HN 0.446 nan 8.270 nan 0.000 0.421 50 V N 1.142 120.935 119.914 -0.202 0.000 2.307 50 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 50 V C 2.428 178.393 176.094 -0.216 0.000 1.045 50 V CA 1.784 63.984 62.300 -0.166 0.000 1.024 50 V CB -1.139 30.588 31.823 -0.161 0.000 0.651 50 V HN 0.351 nan 8.190 nan 0.000 0.449 51 A N -0.266 122.342 122.820 -0.354 0.000 1.908 51 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 51 A C 2.222 179.538 177.584 -0.447 0.000 1.181 51 A CA 1.873 53.632 52.037 -0.465 0.000 0.627 51 A CB -0.594 17.882 19.000 -0.873 0.000 0.818 51 A HN 0.504 nan 8.150 nan 0.000 0.445 52 L N -0.899 120.025 121.223 -0.499 0.000 2.083 52 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 52 L C 3.085 179.872 176.870 -0.139 0.000 1.083 52 L CA 1.093 55.770 54.840 -0.272 0.000 0.752 52 L CB -0.521 41.413 42.059 -0.209 0.000 0.899 52 L HN 0.455 nan 8.230 nan 0.000 0.433 53 A N -0.511 122.234 122.820 -0.124 0.000 1.930 53 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 53 A C 2.286 179.846 177.584 -0.040 0.000 1.175 53 A CA 1.583 53.585 52.037 -0.058 0.000 0.627 53 A CB -0.627 18.351 19.000 -0.036 0.000 0.815 53 A HN 0.201 nan 8.150 nan 0.000 0.443 54 V N -0.284 119.597 119.914 -0.055 0.000 2.323 54 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 54 V C 3.026 179.108 176.094 -0.020 0.000 1.041 54 V CA 1.764 64.050 62.300 -0.023 0.000 1.025 54 V CB -1.252 30.562 31.823 -0.015 0.000 0.656 54 V HN 0.574 nan 8.190 nan 0.000 0.451 55 A N 0.775 123.571 122.820 -0.039 0.000 1.933 55 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 55 A C 2.281 179.864 177.584 -0.002 0.000 1.175 55 A CA 1.779 53.809 52.037 -0.010 0.000 0.628 55 A CB -1.103 17.898 19.000 0.001 0.000 0.814 55 A HN 0.554 nan 8.150 nan 0.000 0.444 56 G N -1.918 106.875 108.800 -0.013 0.000 2.776 56 G HA2 0.314 4.274 3.960 -0.000 0.000 0.209 56 G HA3 0.314 4.274 3.960 -0.000 0.000 0.209 56 G C 1.245 176.146 174.900 0.002 0.000 1.145 56 G CA 0.635 45.733 45.100 -0.003 0.000 0.791 56 G HN 1.659 nan 8.290 nan 0.000 0.530 57 G N 0.681 109.482 108.800 0.001 0.000 2.184 57 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 57 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 57 G C 1.062 175.967 174.900 0.008 0.000 0.975 57 G CA 0.778 45.882 45.100 0.006 0.000 0.642 57 G HN 0.709 nan 8.290 nan 0.000 0.536 58 E N -0.731 119.473 120.200 0.007 0.000 2.478 58 E HA 0.315 4.665 4.350 -0.000 0.000 0.198 58 E C 0.752 177.363 176.600 0.019 0.000 1.046 58 E CA 0.897 57.304 56.400 0.013 0.000 0.870 58 E CB 0.388 30.095 29.700 0.012 0.000 0.818 58 E HN 0.511 nan 8.360 nan 0.000 0.527 59 V N 0.957 120.883 119.914 0.019 0.000 3.147 59 V HA 0.023 4.143 4.120 -0.000 0.000 0.306 59 V C -0.457 175.655 176.094 0.030 0.000 1.209 59 V CA -0.713 61.605 62.300 0.030 0.000 1.023 59 V CB 2.400 34.246 31.823 0.037 0.000 1.059 59 V HN -0.028 nan 8.190 nan 0.000 0.435 60 D N 1.632 122.054 120.400 0.037 0.000 2.213 60 D HA 0.242 4.882 4.640 -0.000 0.000 0.205 60 D C 0.520 176.849 176.300 0.048 0.000 0.961 60 D CA 1.487 55.502 54.000 0.026 0.000 0.853 60 D CB 0.911 41.717 40.800 0.009 0.000 0.967 60 D HN 0.732 nan 8.370 nan 0.000 0.496 61 G N -1.238 107.624 108.800 0.104 0.000 2.606 61 G HA2 0.524 4.484 3.960 -0.000 0.000 0.300 61 G HA3 0.524 4.484 3.960 -0.000 0.000 0.300 61 G C -1.183 173.837 174.900 0.199 0.000 1.360 61 G CA -0.269 44.956 45.100 0.209 0.000 0.783 61 G HN 0.181 nan 8.290 nan 0.000 0.484 62 G N -1.039 107.891 108.800 0.217 0.000 2.620 62 G HA2 0.646 4.606 3.960 -0.000 0.000 0.301 62 G HA3 0.646 4.606 3.960 -0.000 0.000 0.301 62 G C -1.452 173.409 174.900 -0.066 0.000 1.347 62 G CA -0.588 44.546 45.100 0.055 0.000 0.971 62 G HN 0.619 nan 8.290 nan 0.000 0.488 63 I N 1.153 121.655 120.570 -0.114 0.000 2.499 63 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 63 I C -0.784 175.060 176.117 -0.454 0.000 1.048 63 I CA -0.590 60.563 61.300 -0.245 0.000 1.062 63 I CB 2.195 40.185 38.000 -0.017 0.000 1.238 63 I HN 0.114 nan 8.210 nan 0.000 0.426 64 L N 7.145 128.037 121.223 -0.551 0.000 2.386 64 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 64 L C -0.916 175.519 176.870 -0.724 0.000 0.993 64 L CA -0.633 53.835 54.840 -0.619 0.000 0.819 64 L CB 2.479 44.297 42.059 -0.401 0.000 1.294 64 L HN 0.429 nan 8.230 nan 0.000 0.414 65 I N 2.195 122.359 120.570 -0.676 0.000 2.499 65 I HA 0.517 4.687 4.170 -0.000 0.000 0.288 65 I C -0.100 175.794 176.117 -0.371 0.000 1.048 65 I CA -0.562 60.391 61.300 -0.579 0.000 1.062 65 I CB 1.855 39.578 38.000 -0.462 0.000 1.238 65 I HN 0.757 nan 8.210 nan 0.000 0.426 66 C N 1.944 121.059 119.300 -0.309 0.000 3.327 66 C HA 0.743 5.203 4.460 -0.000 0.000 0.366 66 C C 1.892 176.761 174.990 -0.202 0.000 2.438 66 C CA 0.266 59.135 59.018 -0.249 0.000 1.438 66 C CB 0.768 28.341 27.740 -0.278 0.000 2.876 66 C HN 0.888 nan 8.230 nan 0.000 0.483 67 G N 0.292 108.975 108.800 -0.195 0.000 2.446 67 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 67 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 67 G C 1.364 176.199 174.900 -0.109 0.000 1.168 67 G CA 2.441 47.458 45.100 -0.138 0.000 0.771 67 G HN 1.389 nan 8.290 nan 0.000 0.551 68 T N -4.660 109.813 114.554 -0.136 0.000 2.975 68 T HA 0.424 4.774 4.350 -0.000 0.000 0.261 68 T C 1.911 176.542 174.700 -0.115 0.000 0.984 68 T CA 0.901 62.940 62.100 -0.102 0.000 0.911 68 T CB 0.558 69.366 68.868 -0.100 0.000 1.127 68 T HN 1.471 nan 8.240 nan 0.000 0.514 69 G N 0.842 109.531 108.800 -0.184 0.000 2.205 69 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 69 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 69 G C 0.929 175.712 174.900 -0.195 0.000 0.980 69 G CA 0.492 45.464 45.100 -0.214 0.000 0.632 69 G HN 0.562 nan 8.290 nan 0.000 0.533 70 V N 1.201 121.007 119.914 -0.180 0.000 2.255 70 V HA 0.127 4.247 4.120 -0.000 0.000 0.243 70 V C 3.128 179.115 176.094 -0.180 0.000 1.038 70 V CA 3.004 65.216 62.300 -0.146 0.000 1.008 70 V CB -1.231 30.525 31.823 -0.112 0.000 0.645 70 V HN 0.664 nan 8.190 nan 0.000 0.449 71 G N -0.362 108.250 108.800 -0.313 0.000 2.446 71 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 71 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 71 G C 1.688 176.437 174.900 -0.253 0.000 1.168 71 G CA 1.219 46.071 45.100 -0.413 0.000 0.771 71 G HN 0.459 nan 8.290 nan 0.000 0.551 72 I N 1.431 121.786 120.570 -0.359 0.000 2.286 72 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 72 I C 3.066 179.175 176.117 -0.014 0.000 1.115 72 I CA 1.814 63.097 61.300 -0.028 0.000 1.392 72 I CB 0.001 37.941 38.000 -0.099 0.000 1.065 72 I HN 0.357 nan 8.210 nan 0.000 0.418 73 S N 0.488 116.138 115.700 -0.083 0.000 2.414 73 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 73 S C 1.966 176.565 174.600 -0.001 0.000 1.022 73 S CA 0.678 58.844 58.200 -0.057 0.000 0.958 73 S CB -0.704 62.441 63.200 -0.090 0.000 0.797 73 S HN 0.477 nan 8.310 nan 0.000 0.493 74 I N 2.410 122.984 120.570 0.007 0.000 2.179 74 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 74 I C 3.114 179.276 176.117 0.075 0.000 1.088 74 I CA 1.239 62.560 61.300 0.035 0.000 1.357 74 I CB -0.721 37.298 38.000 0.033 0.000 1.051 74 I HN 0.432 nan 8.210 nan 0.000 0.409 75 A N 0.781 123.678 122.820 0.128 0.000 1.883 75 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 75 A C 2.542 180.269 177.584 0.238 0.000 1.186 75 A CA 2.072 54.210 52.037 0.169 0.000 0.624 75 A CB -0.906 18.233 19.000 0.231 0.000 0.822 75 A HN 0.452 nan 8.150 nan 0.000 0.444 76 A N -0.068 122.868 122.820 0.193 0.000 1.902 76 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 76 A C 1.890 179.619 177.584 0.242 0.000 1.181 76 A CA 1.774 53.938 52.037 0.212 0.000 0.623 76 A CB -0.847 18.177 19.000 0.040 0.000 0.818 76 A HN 0.702 nan 8.150 nan 0.000 0.443 77 N N -0.558 118.220 118.700 0.129 0.000 2.381 77 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 77 N C 1.297 176.853 175.510 0.076 0.000 1.025 77 N CA 0.695 53.798 53.050 0.089 0.000 0.888 77 N CB 0.023 38.536 38.487 0.044 0.000 0.965 77 N HN 0.210 nan 8.380 nan 0.000 0.438 78 K N 0.242 120.675 120.400 0.054 0.000 2.362 78 K HA -0.035 4.285 4.320 -0.000 0.000 0.200 78 K C -0.158 176.344 176.600 -0.163 0.000 1.046 78 K CA 0.576 56.818 56.287 -0.074 0.000 0.952 78 K CB -0.294 32.108 32.500 -0.163 0.000 0.753 78 K HN 0.150 nan 8.250 nan 0.000 0.466 79 F N 0.935 120.880 119.950 -0.007 0.000 2.399 79 F HA 0.256 4.783 4.527 0.000 0.000 0.342 79 F C 0.956 176.752 175.800 -0.006 0.000 1.106 79 F CA -0.995 57.000 58.000 -0.008 0.000 1.196 79 F CB 0.536 39.529 39.000 -0.012 0.000 1.163 79 F HN -0.146 nan 8.300 nan 0.000 0.547 80 A N 1.894 124.813 122.820 0.164 0.000 2.440 80 A HA 0.459 4.779 4.320 -0.000 0.000 0.251 80 A C 1.177 178.820 177.584 0.097 0.000 1.089 80 A CA 0.371 52.465 52.037 0.095 0.000 0.779 80 A CB -0.522 18.515 19.000 0.062 0.000 1.022 80 A HN 1.504 nan 8.150 nan 0.000 0.492 81 G N 0.863 109.700 108.800 0.061 0.000 2.205 81 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.261 81 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.261 81 G C 0.116 175.040 174.900 0.041 0.000 0.980 81 G CA 0.347 45.472 45.100 0.042 0.000 0.632 81 G HN 0.692 nan 8.290 nan 0.000 0.533 82 I N 0.896 121.506 120.570 0.066 0.000 2.353 82 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 82 I C 0.675 176.819 176.117 0.046 0.000 0.992 82 I CA -0.576 60.759 61.300 0.058 0.000 1.268 82 I CB 1.305 39.357 38.000 0.086 0.000 1.387 82 I HN 0.101 nan 8.210 nan 0.000 0.478 83 R N 4.634 125.157 120.500 0.037 0.000 2.412 83 R HA 0.662 5.002 4.340 -0.000 0.000 0.304 83 R C -0.733 175.597 176.300 0.050 0.000 1.066 83 R CA -0.509 55.610 56.100 0.031 0.000 0.923 83 R CB 1.859 32.161 30.300 0.003 0.000 1.156 83 R HN 0.730 nan 8.270 nan 0.000 0.513 84 A N 2.565 125.403 122.820 0.030 0.000 2.288 84 A HA 0.444 4.764 4.320 -0.000 0.000 0.320 84 A C -0.554 177.023 177.584 -0.012 0.000 1.217 84 A CA -0.655 51.383 52.037 0.002 0.000 0.840 84 A CB 1.522 20.509 19.000 -0.021 0.000 1.179 84 A HN 0.459 nan 8.150 nan 0.000 0.504 85 V N 4.286 124.182 119.914 -0.031 0.000 2.394 85 V HA 0.608 4.727 4.120 -0.000 0.000 0.282 85 V C -0.461 175.581 176.094 -0.087 0.000 1.031 85 V CA -0.369 61.909 62.300 -0.038 0.000 0.881 85 V CB 1.345 33.168 31.823 0.000 0.000 0.982 85 V HN 0.924 nan 8.190 nan 0.000 0.451 86 V N 8.045 127.925 119.914 -0.057 0.000 2.435 86 V HA 0.857 4.977 4.120 -0.000 0.000 0.290 86 V C -0.116 175.968 176.094 -0.017 0.000 1.030 86 V CA 0.212 62.480 62.300 -0.054 0.000 0.881 86 V CB 1.119 32.902 31.823 -0.066 0.000 0.983 86 V HN 1.412 nan 8.190 nan 0.000 0.445 87 C N 3.247 122.553 119.300 0.010 0.000 3.320 87 C HA 0.787 5.247 4.460 -0.000 0.000 0.335 87 C C 0.532 175.539 174.990 0.028 0.000 1.430 87 C CA 0.099 59.127 59.018 0.017 0.000 1.271 87 C CB 1.129 28.877 27.740 0.014 0.000 1.609 87 C HN 1.063 nan 8.230 nan 0.000 0.457 88 S N -0.979 114.727 115.700 0.010 0.000 2.846 88 S HA 0.518 4.988 4.470 -0.000 0.000 0.249 88 S C -0.409 174.177 174.600 -0.024 0.000 1.028 88 S CA 0.040 58.234 58.200 -0.011 0.000 1.043 88 S CB -0.436 62.761 63.200 -0.005 0.000 0.990 88 S HN 1.161 nan 8.310 nan 0.000 0.564 89 E N 0.009 120.205 120.200 -0.006 0.000 2.413 89 E HA 0.543 4.893 4.350 -0.000 0.000 0.277 89 E C -2.952 173.664 176.600 0.027 0.000 0.958 89 E CA -1.932 54.472 56.400 0.007 0.000 0.779 89 E CB 0.195 29.916 29.700 0.035 0.000 1.278 89 E HN -0.058 nan 8.360 nan 0.000 0.456 90 P HA -0.026 nan 4.420 nan 0.000 0.231 90 P C 0.764 178.118 177.300 0.090 0.000 1.168 90 P CA 0.521 63.653 63.100 0.053 0.000 0.779 90 P CB -0.008 31.720 31.700 0.046 0.000 0.844 91 Y N 1.508 121.821 120.300 0.021 0.000 2.097 91 Y HA -0.214 4.336 4.550 -0.000 0.000 0.282 91 Y C 2.391 178.315 175.900 0.039 0.000 1.152 91 Y CA 1.993 60.109 58.100 0.027 0.000 1.136 91 Y CB -0.895 37.575 38.460 0.017 0.000 0.975 91 Y HN -0.132 nan 8.280 nan 0.000 0.498 92 S N 0.360 116.052 115.700 -0.013 0.000 2.370 92 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 92 S C 2.260 176.818 174.600 -0.070 0.000 1.033 92 S CA 1.168 59.326 58.200 -0.070 0.000 1.011 92 S CB -0.911 62.310 63.200 0.035 0.000 0.852 92 S HN 0.656 nan 8.310 nan 0.000 0.457 93 A N 1.294 124.116 122.820 0.004 0.000 1.858 93 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 93 A C 2.137 179.810 177.584 0.148 0.000 1.190 93 A CA 1.880 53.989 52.037 0.120 0.000 0.617 93 A CB -0.872 18.209 19.000 0.136 0.000 0.827 93 A HN 0.577 nan 8.150 nan 0.000 0.443 94 Q N -0.974 118.837 119.800 0.018 0.000 2.002 94 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 94 Q C 2.009 177.928 176.000 -0.136 0.000 0.988 94 Q CA 1.918 57.694 55.803 -0.044 0.000 0.843 94 Q CB -0.298 28.402 28.738 -0.063 0.000 0.908 94 Q HN 0.480 nan 8.270 nan 0.000 0.420 95 L N 0.866 121.894 121.223 -0.325 0.000 2.131 95 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 95 L C 2.489 179.263 176.870 -0.161 0.000 1.092 95 L CA 2.143 56.792 54.840 -0.318 0.000 0.759 95 L CB -0.559 41.166 42.059 -0.558 0.000 0.903 95 L HN 0.439 nan 8.230 nan 0.000 0.435 96 S N -1.501 114.145 115.700 -0.090 0.000 2.423 96 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 96 S C 2.140 176.746 174.600 0.010 0.000 1.014 96 S CA 0.365 58.557 58.200 -0.012 0.000 0.965 96 S CB -0.367 62.865 63.200 0.053 0.000 0.785 96 S HN 0.387 nan 8.310 nan 0.000 0.495 97 R N 1.315 121.818 120.500 0.004 0.000 2.057 97 R HA 0.096 4.436 4.340 -0.000 0.000 0.229 97 R C 2.658 178.966 176.300 0.014 0.000 1.136 97 R CA 1.613 57.678 56.100 -0.058 0.000 0.952 97 R CB -0.973 29.223 30.300 -0.175 0.000 0.848 97 R HN 0.637 nan 8.270 nan 0.000 0.430 98 Q N 0.201 119.994 119.800 -0.011 0.000 2.084 98 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 98 Q C 1.427 177.428 176.000 0.003 0.000 0.978 98 Q CA 1.511 57.316 55.803 0.003 0.000 0.844 98 Q CB -0.030 28.662 28.738 -0.076 0.000 0.898 98 Q HN 0.282 nan 8.270 nan 0.000 0.426 99 N N -0.440 118.183 118.700 -0.129 0.000 2.482 99 N HA 0.013 4.753 4.740 -0.000 0.000 0.179 99 N C 0.401 175.916 175.510 0.007 0.000 1.039 99 N CA 0.743 53.592 53.050 -0.335 0.000 0.884 99 N CB 0.301 38.550 38.487 -0.397 0.000 1.113 99 N HN 0.224 nan 8.380 nan 0.000 0.440 100 N N 0.021 118.706 118.700 -0.026 0.000 2.184 100 N HA 0.033 4.773 4.740 -0.000 0.000 0.206 100 N C -0.796 174.574 175.510 -0.234 0.000 1.151 100 N CA -0.026 52.983 53.050 -0.069 0.000 0.878 100 N CB 0.729 39.197 38.487 -0.031 0.000 1.014 100 N HN -0.092 nan 8.380 nan 0.000 0.512 101 D N 1.614 121.792 120.400 -0.370 0.000 2.689 101 D HA -0.152 4.488 4.640 -0.000 0.000 0.237 101 D C -0.636 175.532 176.300 -0.221 0.000 1.148 101 D CA 0.803 54.483 54.000 -0.534 0.000 0.656 101 D CB -1.311 38.781 40.800 -1.180 0.000 1.050 101 D HN 0.418 nan 8.370 nan 0.000 0.426 102 T N -1.450 113.072 114.554 -0.052 0.000 2.928 102 T HA 0.238 4.588 4.350 -0.000 0.000 0.305 102 T C 1.300 176.113 174.700 0.188 0.000 1.035 102 T CA 0.054 62.221 62.100 0.112 0.000 1.145 102 T CB 1.003 70.035 68.868 0.274 0.000 0.963 102 T HN 0.304 nan 8.240 nan 0.000 0.545 103 N N 0.877 119.704 118.700 0.210 0.000 2.184 103 N HA 0.192 4.932 4.740 -0.000 0.000 0.206 103 N C -0.578 175.178 175.510 0.410 0.000 1.151 103 N CA -0.396 52.808 53.050 0.256 0.000 0.878 103 N CB 0.428 38.968 38.487 0.088 0.000 1.014 103 N HN 0.473 nan 8.380 nan 0.000 0.512 104 V N 1.264 121.369 119.914 0.319 0.000 2.638 104 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 104 V C -1.260 174.683 176.094 -0.251 0.000 1.052 104 V CA -1.009 61.316 62.300 0.041 0.000 0.885 104 V CB 2.178 33.981 31.823 -0.033 0.000 0.999 104 V HN 0.173 nan 8.190 nan 0.000 0.424 105 L N 4.341 125.124 121.223 -0.732 0.000 2.346 105 L HA 1.010 5.350 4.340 -0.000 0.000 0.276 105 L C -0.147 176.421 176.870 -0.504 0.000 1.006 105 L CA -0.090 54.238 54.840 -0.854 0.000 0.817 105 L CB 1.516 42.598 42.059 -1.628 0.000 1.272 105 L HN 0.832 nan 8.230 nan 0.000 0.421 106 A N 4.102 126.716 122.820 -0.343 0.000 2.454 106 A HA 0.950 5.270 4.320 -0.000 0.000 0.302 106 A C -1.331 176.132 177.584 -0.201 0.000 1.079 106 A CA -0.390 51.416 52.037 -0.385 0.000 0.731 106 A CB 1.137 19.960 19.000 -0.295 0.000 1.299 106 A HN 0.895 nan 8.150 nan 0.000 0.413 107 F N -1.344 118.500 119.950 -0.178 0.000 2.779 107 F HA 0.786 5.313 4.527 -0.000 0.000 0.316 107 F C 0.035 175.758 175.800 -0.129 0.000 1.164 107 F CA -0.737 57.179 58.000 -0.139 0.000 0.924 107 F CB 1.071 39.997 39.000 -0.123 0.000 1.348 107 F HN 0.852 nan 8.300 nan 0.000 0.467 108 G N -0.120 108.773 108.800 0.154 0.000 2.478 108 G HA2 0.447 4.407 3.960 -0.000 0.000 0.317 108 G HA3 0.447 4.407 3.960 -0.000 0.000 0.317 108 G C 0.242 175.184 174.900 0.070 0.000 1.259 108 G CA -0.243 44.870 45.100 0.021 0.000 0.933 108 G HN 1.101 nan 8.290 nan 0.000 0.478 109 S N 2.253 117.962 115.700 0.015 0.000 2.474 109 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 109 S C 1.681 176.280 174.600 -0.001 0.000 0.997 109 S CA 0.389 58.602 58.200 0.022 0.000 0.949 109 S CB 0.051 63.242 63.200 -0.014 0.000 0.766 109 S HN 0.400 nan 8.310 nan 0.000 0.517 110 R N 0.368 120.858 120.500 -0.017 0.000 2.334 110 R HA 0.419 4.759 4.340 -0.000 0.000 0.216 110 R C 1.295 177.587 176.300 -0.013 0.000 0.905 110 R CA 0.185 56.274 56.100 -0.018 0.000 1.064 110 R CB -0.395 29.888 30.300 -0.029 0.000 1.046 110 R HN 0.465 nan 8.270 nan 0.000 0.508 111 V N -0.108 119.803 119.914 -0.005 0.000 2.743 111 V HA 0.122 4.242 4.120 -0.000 0.000 0.237 111 V C 0.877 176.966 176.094 -0.008 0.000 1.113 111 V CA 0.441 62.738 62.300 -0.005 0.000 1.141 111 V CB 0.453 32.276 31.823 -0.001 0.000 0.873 111 V HN 0.008 nan 8.190 nan 0.000 0.486 112 V N -0.410 119.504 119.914 -0.001 0.000 2.547 112 V HA 0.929 5.049 4.120 -0.000 0.000 0.299 112 V C 0.382 176.453 176.094 -0.038 0.000 1.040 112 V CA -0.284 61.995 62.300 -0.035 0.000 0.913 112 V CB 0.796 32.569 31.823 -0.084 0.000 0.992 112 V HN 0.250 nan 8.190 nan 0.000 0.449 113 G N 1.735 110.502 108.800 -0.055 0.000 2.616 113 G HA2 0.383 4.343 3.960 -0.000 0.000 0.268 113 G HA3 0.383 4.343 3.960 -0.000 0.000 0.268 113 G C 0.369 175.216 174.900 -0.088 0.000 1.213 113 G CA -0.160 44.906 45.100 -0.056 0.000 0.926 113 G HN 1.100 nan 8.290 nan 0.000 0.523 114 L N -0.648 120.528 121.223 -0.078 0.000 2.046 114 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 114 L C 2.401 179.181 176.870 -0.150 0.000 1.077 114 L CA 1.998 56.778 54.840 -0.100 0.000 0.747 114 L CB -0.363 41.652 42.059 -0.073 0.000 0.896 114 L HN 0.524 nan 8.230 nan 0.000 0.432 115 E N -0.571 119.554 120.200 -0.125 0.000 2.112 115 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 115 E C 2.161 178.668 176.600 -0.156 0.000 0.979 115 E CA 0.980 57.299 56.400 -0.135 0.000 0.814 115 E CB -0.474 29.174 29.700 -0.087 0.000 0.762 115 E HN 0.405 nan 8.360 nan 0.000 0.460 116 L N 1.335 122.473 121.223 -0.143 0.000 2.017 116 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 116 L C 2.205 178.923 176.870 -0.254 0.000 1.073 116 L CA 2.070 56.817 54.840 -0.156 0.000 0.745 116 L CB -0.963 41.022 42.059 -0.123 0.000 0.894 116 L HN 0.036 nan 8.230 nan 0.000 0.432 117 A N -0.603 122.013 122.820 -0.340 0.000 1.908 117 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 117 A C 2.340 179.604 177.584 -0.533 0.000 1.181 117 A CA 2.159 53.823 52.037 -0.620 0.000 0.627 117 A CB -0.566 18.070 19.000 -0.606 0.000 0.818 117 A HN 0.530 nan 8.150 nan 0.000 0.445 118 K N -1.265 118.887 120.400 -0.413 0.000 2.057 118 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 118 K C 2.165 178.594 176.600 -0.285 0.000 1.049 118 K CA 1.644 57.618 56.287 -0.522 0.000 0.931 118 K CB -0.275 31.815 32.500 -0.684 0.000 0.714 118 K HN 0.623 nan 8.250 nan 0.000 0.440 119 M N 0.915 120.397 119.600 -0.195 0.000 2.117 119 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 119 M C 1.913 178.178 176.300 -0.058 0.000 1.065 119 M CA 1.566 56.815 55.300 -0.085 0.000 1.114 119 M CB -0.032 32.525 32.600 -0.073 0.000 1.361 119 M HN 0.084 nan 8.290 nan 0.000 0.408 120 I N -0.630 119.858 120.570 -0.137 0.000 2.179 120 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 120 I C 2.206 178.323 176.117 -0.001 0.000 1.088 120 I CA 1.009 62.246 61.300 -0.105 0.000 1.357 120 I CB -0.488 37.362 38.000 -0.250 0.000 1.051 120 I HN 0.124 nan 8.210 nan 0.000 0.409 121 V N 0.894 120.788 119.914 -0.035 0.000 2.287 121 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 121 V C 2.086 178.335 176.094 0.258 0.000 1.053 121 V CA 2.127 64.524 62.300 0.162 0.000 1.027 121 V CB -0.717 31.218 31.823 0.188 0.000 0.646 121 V HN 0.413 nan 8.190 nan 0.000 0.447 122 D N 0.356 120.877 120.400 0.202 0.000 2.117 122 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 122 D C 2.219 178.604 176.300 0.141 0.000 0.987 122 D CA 1.636 55.745 54.000 0.183 0.000 0.829 122 D CB -0.376 40.518 40.800 0.157 0.000 0.961 122 D HN 0.455 nan 8.370 nan 0.000 0.460 123 A N 0.088 122.986 122.820 0.130 0.000 1.902 123 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 123 A C 2.142 179.819 177.584 0.155 0.000 1.181 123 A CA 1.241 53.345 52.037 0.112 0.000 0.623 123 A CB -1.071 17.984 19.000 0.093 0.000 0.818 123 A HN 0.351 nan 8.150 nan 0.000 0.443 124 W N 0.609 121.916 121.300 0.012 0.000 2.378 124 W HA -0.094 4.566 4.660 -0.000 0.000 0.313 124 W C 1.831 178.364 176.519 0.022 0.000 1.197 124 W CA 1.806 59.160 57.345 0.015 0.000 1.304 124 W CB -0.415 29.067 29.460 0.037 0.000 1.148 124 W HN 0.237 nan 8.180 nan 0.000 0.494 125 L N 0.094 121.406 121.223 0.149 0.000 2.131 125 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 125 L C 2.508 179.332 176.870 -0.077 0.000 1.092 125 L CA 1.366 56.187 54.840 -0.031 0.000 0.759 125 L CB -1.398 40.719 42.059 0.096 0.000 0.903 125 L HN 0.214 nan 8.230 nan 0.000 0.435 126 G N -0.389 108.400 108.800 -0.018 0.000 2.572 126 G HA2 0.150 4.110 3.960 -0.000 0.000 0.216 126 G HA3 0.150 4.110 3.960 -0.000 0.000 0.216 126 G C 0.686 175.556 174.900 -0.051 0.000 1.133 126 G CA 0.427 45.513 45.100 -0.023 0.000 0.791 126 G HN 0.363 nan 8.290 nan 0.000 0.538 127 A N -0.330 122.440 122.820 -0.084 0.000 2.327 127 A HA 0.684 5.004 4.320 -0.000 0.000 0.283 127 A C -0.141 177.377 177.584 -0.110 0.000 1.127 127 A CA -0.381 51.605 52.037 -0.085 0.000 0.810 127 A CB 0.808 19.759 19.000 -0.082 0.000 1.066 127 A HN 0.289 nan 8.150 nan 0.000 0.492 128 Q N 0.762 120.525 119.800 -0.061 0.000 2.312 128 Q HA 0.403 4.743 4.340 -0.000 0.000 0.263 128 Q C -1.431 174.584 176.000 0.025 0.000 0.995 128 Q CA -0.755 55.028 55.803 -0.033 0.000 0.853 128 Q CB 1.265 29.987 28.738 -0.028 0.000 1.300 128 Q HN 0.729 nan 8.270 nan 0.000 0.448 129 Y N 2.896 123.142 120.300 -0.089 0.000 2.632 129 Y HA -0.061 4.489 4.550 -0.000 0.000 0.329 129 Y C 0.212 176.100 175.900 -0.020 0.000 1.174 129 Y CA 0.880 58.942 58.100 -0.063 0.000 1.469 129 Y CB 0.726 39.154 38.460 -0.053 0.000 1.242 129 Y HN 0.796 nan 8.280 nan 0.000 0.540 130 E N 4.406 124.405 120.200 -0.335 0.000 2.478 130 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 130 E C 1.591 177.927 176.600 -0.440 0.000 1.045 130 E CA 0.364 56.601 56.400 -0.272 0.000 0.868 130 E CB -0.027 29.655 29.700 -0.030 0.000 0.885 130 E HN 1.113 nan 8.360 nan 0.000 0.505 131 G N 1.383 109.500 108.800 -1.139 0.000 2.672 131 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.324 131 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.324 131 G C 0.851 175.607 174.900 -0.241 0.000 1.286 131 G CA 0.290 44.938 45.100 -0.753 0.000 1.004 131 G HN 0.741 nan 8.290 nan 0.000 0.548 132 G N -0.269 108.434 108.800 -0.162 0.000 2.611 132 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.301 132 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.301 132 G C 1.309 176.125 174.900 -0.140 0.000 1.233 132 G CA 2.898 47.919 45.100 -0.132 0.000 0.993 132 G HN 2.198 nan 8.290 nan 0.000 0.553 133 R N -0.160 120.196 120.500 -0.240 0.000 2.200 133 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 133 R C 2.053 178.228 176.300 -0.208 0.000 1.127 133 R CA 2.268 58.224 56.100 -0.239 0.000 0.989 133 R CB -0.628 29.503 30.300 -0.283 0.000 0.869 133 R HN 0.743 nan 8.270 nan 0.000 0.459 134 H N 0.107 119.190 119.070 0.022 0.000 2.495 134 H HA -0.045 4.511 4.556 -0.000 0.000 0.287 134 H C 1.721 177.138 175.328 0.148 0.000 1.033 134 H CA 1.312 57.415 56.048 0.091 0.000 1.307 134 H CB 0.008 29.855 29.762 0.141 0.000 1.401 134 H HN 0.303 nan 8.280 nan 0.000 0.555 135 Q N 1.470 121.392 119.800 0.202 0.000 2.084 135 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 135 Q C 2.217 178.293 176.000 0.128 0.000 0.978 135 Q CA 1.391 57.319 55.803 0.208 0.000 0.844 135 Q CB -0.036 28.783 28.738 0.134 0.000 0.898 135 Q HN 0.470 nan 8.270 nan 0.000 0.426 136 Q N -0.458 119.389 119.800 0.078 0.000 2.135 136 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 136 Q C 2.203 178.242 176.000 0.064 0.000 0.981 136 Q CA 1.586 57.422 55.803 0.055 0.000 0.856 136 Q CB -0.110 28.645 28.738 0.030 0.000 0.902 136 Q HN 0.345 nan 8.270 nan 0.000 0.425 137 R N -0.271 120.280 120.500 0.085 0.000 2.066 137 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 137 R C 2.374 178.721 176.300 0.079 0.000 1.131 137 R CA 1.251 57.402 56.100 0.085 0.000 0.955 137 R CB -0.306 30.061 30.300 0.112 0.000 0.851 137 R HN 0.065 nan 8.270 nan 0.000 0.432 138 V N 1.323 121.298 119.914 0.101 0.000 2.343 138 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 138 V C 1.923 178.043 176.094 0.043 0.000 1.051 138 V CA 1.853 64.189 62.300 0.060 0.000 1.036 138 V CB -0.447 31.407 31.823 0.052 0.000 0.654 138 V HN 0.349 nan 8.190 nan 0.000 0.451 139 E N 0.230 120.463 120.200 0.056 0.000 2.153 139 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 139 E C 2.307 178.926 176.600 0.032 0.000 0.988 139 E CA 1.247 57.672 56.400 0.042 0.000 0.811 139 E CB -0.335 29.392 29.700 0.045 0.000 0.746 139 E HN 0.619 nan 8.360 nan 0.000 0.466 140 A N 0.980 123.821 122.820 0.035 0.000 1.933 140 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 140 A C 2.120 179.718 177.584 0.024 0.000 1.175 140 A CA 0.982 53.036 52.037 0.028 0.000 0.628 140 A CB -0.496 18.523 19.000 0.031 0.000 0.814 140 A HN 0.154 nan 8.150 nan 0.000 0.444 141 I N -0.453 120.132 120.570 0.024 0.000 2.179 141 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 141 I C 2.599 178.725 176.117 0.015 0.000 1.088 141 I CA 1.800 63.111 61.300 0.018 0.000 1.357 141 I CB -0.893 37.116 38.000 0.016 0.000 1.051 141 I HN 0.266 nan 8.210 nan 0.000 0.409 142 T N 1.130 115.693 114.554 0.015 0.000 2.665 142 T HA -0.255 4.094 4.350 -0.000 0.000 0.268 142 T C 2.076 176.784 174.700 0.014 0.000 1.035 142 T CA 1.611 63.720 62.100 0.015 0.000 1.151 142 T CB -0.487 68.391 68.868 0.016 0.000 0.862 142 T HN 0.509 nan 8.240 nan 0.000 0.438 143 A N 1.252 124.081 122.820 0.015 0.000 1.892 143 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 143 A C 2.311 179.901 177.584 0.010 0.000 1.188 143 A CA 1.636 53.681 52.037 0.013 0.000 0.631 143 A CB -0.936 18.073 19.000 0.014 0.000 0.822 143 A HN 0.567 nan 8.150 nan 0.000 0.447 144 I N -0.374 120.202 120.570 0.010 0.000 2.264 144 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 144 I C 2.363 178.481 176.117 0.003 0.000 1.111 144 I CA 1.587 62.891 61.300 0.007 0.000 1.382 144 I CB -0.498 37.506 38.000 0.007 0.000 1.060 144 I HN 0.445 nan 8.210 nan 0.000 0.418 145 E N 0.689 120.892 120.200 0.005 0.000 2.204 145 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 145 E C 0.914 177.514 176.600 0.000 0.000 0.990 145 E CA 0.708 57.110 56.400 0.003 0.000 0.821 145 E CB -0.016 29.690 29.700 0.010 0.000 0.750 145 E HN 0.650 nan 8.360 nan 0.000 0.477 146 Q N 0.000 119.802 119.800 0.003 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 146 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481