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 2fbh_1_A DATA FIRST_RESID 8 DATA SEQUENCE YFGTLLAQTS RAWRAELDRR LSHLGLSQAR WLVLLHLARH RDSPTQRELA DATA SEQUENCE QSVGVEGPTL ARLLDGLESQ GLVRRLAVAE DRRAKHIVLT PKADVLIADI DATA SEQUENCE EAIAASVRND VLTGIDESEQ ALCQQVLLRI LANLENR 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.973 175.900 0.121 0.000 1.272 8 Y CA 0.000 58.156 58.100 0.094 0.000 1.940 8 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 9 F N 1.105 121.131 119.950 0.127 0.000 2.126 9 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 9 F C 2.011 177.863 175.800 0.087 0.000 1.096 9 F CA 2.445 60.494 58.000 0.081 0.000 1.255 9 F CB 0.071 39.103 39.000 0.053 0.000 0.997 9 F HN 0.535 nan 8.300 nan 0.000 0.479 10 G N -1.216 107.832 108.800 0.412 0.000 2.422 10 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 10 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 10 G C 1.599 176.584 174.900 0.142 0.000 1.146 10 G CA 1.276 46.541 45.100 0.275 0.000 0.769 10 G HN 0.368 nan 8.290 nan 0.000 0.547 11 T N 0.955 115.588 114.554 0.133 0.000 2.821 11 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 11 T C 2.225 176.952 174.700 0.045 0.000 1.046 11 T CA 1.095 63.241 62.100 0.076 0.000 1.139 11 T CB -0.165 68.748 68.868 0.076 0.000 0.871 11 T HN 0.156 nan 8.240 nan 0.000 0.454 12 L N 1.266 122.498 121.223 0.016 0.000 2.046 12 L HA 0.066 4.406 4.340 -0.001 0.000 0.208 12 L C 2.113 178.946 176.870 -0.062 0.000 1.077 12 L CA 1.433 56.243 54.840 -0.050 0.000 0.747 12 L CB -0.793 41.181 42.059 -0.143 0.000 0.896 12 L HN 0.180 nan 8.230 nan 0.000 0.432 13 L N -0.008 121.167 121.223 -0.079 0.000 2.046 13 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 13 L C 2.462 179.349 176.870 0.027 0.000 1.077 13 L CA 2.112 56.937 54.840 -0.026 0.000 0.747 13 L CB -1.143 40.937 42.059 0.036 0.000 0.896 13 L HN 0.264 nan 8.230 nan 0.000 0.432 14 A N -1.153 121.690 122.820 0.037 0.000 1.898 14 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 14 A C 2.201 179.811 177.584 0.044 0.000 1.181 14 A CA 1.642 53.703 52.037 0.040 0.000 0.620 14 A CB -0.554 18.468 19.000 0.037 0.000 0.819 14 A HN 0.658 nan 8.150 nan 0.000 0.442 15 Q N -0.872 118.951 119.800 0.039 0.000 2.124 15 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 15 Q C 2.150 178.190 176.000 0.067 0.000 0.977 15 Q CA 1.902 57.733 55.803 0.045 0.000 0.850 15 Q CB -0.351 28.407 28.738 0.034 0.000 0.901 15 Q HN 0.679 nan 8.270 nan 0.000 0.429 16 T N 0.114 114.709 114.554 0.069 0.000 2.737 16 T HA -0.141 4.209 4.350 -0.001 0.000 0.265 16 T C 1.983 176.795 174.700 0.187 0.000 1.038 16 T CA 1.329 63.497 62.100 0.114 0.000 1.144 16 T CB -0.281 68.647 68.868 0.099 0.000 0.866 16 T HN 0.191 nan 8.240 nan 0.000 0.434 17 S N 0.762 116.543 115.700 0.135 0.000 2.359 17 S HA -0.153 4.317 4.470 -0.001 0.000 0.224 17 S C 2.220 176.904 174.600 0.139 0.000 1.035 17 S CA 1.466 59.735 58.200 0.114 0.000 1.018 17 S CB -0.262 62.961 63.200 0.038 0.000 0.876 17 S HN 0.437 nan 8.310 nan 0.000 0.448 18 R N 0.446 121.011 120.500 0.109 0.000 2.091 18 R HA -0.079 4.260 4.340 -0.001 0.000 0.238 18 R C 2.325 178.713 176.300 0.147 0.000 1.136 18 R CA 1.510 57.675 56.100 0.108 0.000 0.959 18 R CB -0.648 29.697 30.300 0.075 0.000 0.856 18 R HN 0.451 nan 8.270 nan 0.000 0.437 19 A N 0.502 123.413 122.820 0.151 0.000 1.898 19 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 19 A C 1.921 179.638 177.584 0.222 0.000 1.181 19 A CA 1.152 53.276 52.037 0.144 0.000 0.620 19 A CB -0.993 18.069 19.000 0.103 0.000 0.819 19 A HN 0.702 nan 8.150 nan 0.000 0.442 20 W N 0.998 122.328 121.300 0.050 0.000 2.379 20 W HA -0.090 4.570 4.660 -0.000 0.000 0.307 20 W C 2.172 178.747 176.519 0.094 0.000 1.200 20 W CA 1.499 58.878 57.345 0.057 0.000 1.297 20 W CB -0.520 28.975 29.460 0.058 0.000 1.140 20 W HN 0.203 nan 8.180 nan 0.000 0.507 21 R N 0.754 121.503 120.500 0.415 0.000 2.112 21 R HA -0.213 4.127 4.340 -0.001 0.000 0.242 21 R C 2.299 178.800 176.300 0.336 0.000 1.137 21 R CA 2.242 58.555 56.100 0.355 0.000 0.944 21 R CB -1.599 28.839 30.300 0.230 0.000 0.857 21 R HN 0.267 nan 8.270 nan 0.000 0.435 22 A N 0.623 123.587 122.820 0.241 0.000 1.902 22 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 22 A C 2.158 179.824 177.584 0.137 0.000 1.181 22 A CA 1.838 53.978 52.037 0.173 0.000 0.623 22 A CB -0.404 18.669 19.000 0.123 0.000 0.818 22 A HN 0.351 nan 8.150 nan 0.000 0.443 23 E N -0.438 119.840 120.200 0.131 0.000 2.072 23 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 23 E C 1.772 178.389 176.600 0.028 0.000 0.985 23 E CA 1.123 57.557 56.400 0.058 0.000 0.801 23 E CB -0.371 29.334 29.700 0.009 0.000 0.750 23 E HN 0.352 nan 8.360 nan 0.000 0.452 24 L N 1.053 122.325 121.223 0.082 0.000 2.046 24 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 24 L C 1.823 178.501 176.870 -0.322 0.000 1.077 24 L CA 2.356 57.131 54.840 -0.109 0.000 0.747 24 L CB -1.025 41.008 42.059 -0.043 0.000 0.896 24 L HN 0.217 nan 8.230 nan 0.000 0.432 25 D N -0.901 119.451 120.400 -0.079 0.000 2.117 25 D HA -0.257 4.383 4.640 -0.001 0.000 0.197 25 D C 2.402 178.679 176.300 -0.037 0.000 0.987 25 D CA 1.331 55.334 54.000 0.004 0.000 0.829 25 D CB -0.077 40.925 40.800 0.337 0.000 0.961 25 D HN 0.304 nan 8.370 nan 0.000 0.460 26 R N 0.130 120.630 120.500 0.000 0.000 2.083 26 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 26 R C 2.171 178.458 176.300 -0.022 0.000 1.137 26 R CA 1.308 57.409 56.100 0.001 0.000 0.951 26 R CB -0.076 30.229 30.300 0.008 0.000 0.851 26 R HN 0.154 nan 8.270 nan 0.000 0.434 27 R N 0.147 120.609 120.500 -0.063 0.000 2.189 27 R HA -0.016 4.323 4.340 -0.001 0.000 0.218 27 R C 1.895 178.194 176.300 -0.002 0.000 1.074 27 R CA 0.792 56.862 56.100 -0.050 0.000 0.991 27 R CB -0.034 30.225 30.300 -0.069 0.000 0.883 27 R HN 0.330 nan 8.270 nan 0.000 0.457 28 L N 0.766 121.905 121.223 -0.140 0.000 2.607 28 L HA 0.053 4.393 4.340 -0.001 0.000 0.228 28 L C 1.991 178.792 176.870 -0.115 0.000 1.123 28 L CA 0.096 54.813 54.840 -0.204 0.000 0.890 28 L CB 0.103 41.794 42.059 -0.613 0.000 1.103 28 L HN 0.161 nan 8.230 nan 0.000 0.468 29 S N -0.817 114.903 115.700 0.034 0.000 2.469 29 S HA -0.203 4.267 4.470 -0.001 0.000 0.238 29 S C 1.923 176.563 174.600 0.068 0.000 0.998 29 S CA 0.978 59.208 58.200 0.050 0.000 0.957 29 S CB -0.575 62.664 63.200 0.064 0.000 0.764 29 S HN 0.627 nan 8.310 nan 0.000 0.514 30 H N 1.279 120.338 119.070 -0.019 0.000 2.529 30 H HA 0.222 4.778 4.556 -0.000 0.000 0.277 30 H C 1.627 176.957 175.328 0.004 0.000 0.999 30 H CA 0.620 56.664 56.048 -0.007 0.000 1.256 30 H CB -0.583 29.170 29.762 -0.015 0.000 1.402 30 H HN 0.443 nan 8.280 nan 0.000 0.566 31 L N 0.392 121.337 121.223 -0.464 0.000 2.558 31 L HA 0.184 4.524 4.340 -0.001 0.000 0.225 31 L C 1.543 178.349 176.870 -0.106 0.000 1.128 31 L CA 0.491 55.124 54.840 -0.345 0.000 0.868 31 L CB -0.043 41.788 42.059 -0.381 0.000 1.006 31 L HN 0.502 nan 8.230 nan 0.000 0.454 32 G N 1.184 109.957 108.800 -0.046 0.000 2.198 32 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 32 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 32 G C 0.152 175.076 174.900 0.039 0.000 1.025 32 G CA -0.013 45.094 45.100 0.011 0.000 0.769 32 G HN 0.300 nan 8.290 nan 0.000 0.507 33 L N 2.037 123.305 121.223 0.075 0.000 2.407 33 L HA 0.371 4.711 4.340 -0.001 0.000 0.261 33 L C 0.768 177.746 176.870 0.179 0.000 1.108 33 L CA -0.493 54.424 54.840 0.128 0.000 0.995 33 L CB 0.734 42.912 42.059 0.197 0.000 1.349 33 L HN 0.182 nan 8.230 nan 0.000 0.423 34 S N 1.368 117.127 115.700 0.099 0.000 2.661 34 S HA 0.365 4.834 4.470 -0.001 0.000 0.265 34 S C 0.006 174.623 174.600 0.028 0.000 1.225 34 S CA -0.868 57.383 58.200 0.085 0.000 0.986 34 S CB 0.949 64.180 63.200 0.050 0.000 1.008 34 S HN 0.624 nan 8.310 nan 0.000 0.565 35 Q N 0.103 119.908 119.800 0.009 0.000 1.233 35 Q HA -0.312 4.027 4.340 -0.001 0.000 0.411 35 Q C 1.004 176.912 176.000 -0.153 0.000 1.001 35 Q CA 1.150 56.922 55.803 -0.051 0.000 0.547 35 Q CB -1.944 26.761 28.738 -0.056 0.000 4.952 35 Q HN 0.997 nan 8.270 nan 0.000 0.552 36 A N 0.737 123.422 122.820 -0.224 0.000 2.255 36 A HA -0.038 4.282 4.320 -0.001 0.000 0.206 36 A C 2.048 179.326 177.584 -0.510 0.000 1.193 36 A CA 1.113 52.893 52.037 -0.429 0.000 0.794 36 A CB -0.442 18.346 19.000 -0.354 0.000 0.794 36 A HN 0.461 nan 8.150 nan 0.000 0.481 37 R N 0.104 120.439 120.500 -0.275 0.000 2.105 37 R HA -0.180 4.160 4.340 -0.001 0.000 0.239 37 R C 2.035 178.296 176.300 -0.065 0.000 1.135 37 R CA 1.682 57.703 56.100 -0.131 0.000 0.967 37 R CB -0.474 29.810 30.300 -0.027 0.000 0.861 37 R HN 1.009 nan 8.270 nan 0.000 0.442 38 W N 0.390 121.691 121.300 0.002 0.000 2.425 38 W HA -0.103 4.556 4.660 -0.001 0.000 0.277 38 W C 1.281 177.825 176.519 0.041 0.000 1.231 38 W CA -0.060 57.294 57.345 0.015 0.000 1.248 38 W CB -0.653 28.814 29.460 0.011 0.000 1.117 38 W HN 0.005 nan 8.180 nan 0.000 0.568 39 L N 1.928 122.931 121.223 -0.366 0.000 2.027 39 L HA -0.133 4.207 4.340 -0.001 0.000 0.206 39 L C 2.692 179.528 176.870 -0.056 0.000 1.074 39 L CA 1.543 56.200 54.840 -0.305 0.000 0.745 39 L CB -1.408 40.200 42.059 -0.751 0.000 0.898 39 L HN -0.143 nan 8.230 nan 0.000 0.433 40 V N -0.189 119.635 119.914 -0.150 0.000 2.252 40 V HA -0.365 3.754 4.120 -0.001 0.000 0.249 40 V C 2.661 178.797 176.094 0.070 0.000 1.056 40 V CA 2.093 64.355 62.300 -0.063 0.000 1.022 40 V CB -0.625 31.149 31.823 -0.083 0.000 0.641 40 V HN 0.401 nan 8.190 nan 0.000 0.445 41 L N -1.030 120.249 121.223 0.094 0.000 2.043 41 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 41 L C 2.476 179.445 176.870 0.164 0.000 1.075 41 L CA 1.649 56.564 54.840 0.125 0.000 0.752 41 L CB -0.515 41.627 42.059 0.138 0.000 0.891 41 L HN 0.346 nan 8.230 nan 0.000 0.432 42 L N -0.971 120.393 121.223 0.236 0.000 2.046 42 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 42 L C 2.703 179.684 176.870 0.185 0.000 1.077 42 L CA 1.396 56.374 54.840 0.230 0.000 0.747 42 L CB -0.471 41.794 42.059 0.342 0.000 0.896 42 L HN 0.414 nan 8.230 nan 0.000 0.432 43 H N -0.682 118.446 119.070 0.096 0.000 2.423 43 H HA -0.132 4.423 4.556 -0.001 0.000 0.297 43 H C 2.353 177.792 175.328 0.186 0.000 1.075 43 H CA 1.140 57.276 56.048 0.146 0.000 1.342 43 H CB 0.214 30.045 29.762 0.116 0.000 1.395 43 H HN 0.358 nan 8.280 nan 0.000 0.530 44 L N 0.309 121.669 121.223 0.228 0.000 2.083 44 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 44 L C 2.881 179.817 176.870 0.111 0.000 1.083 44 L CA 0.838 55.772 54.840 0.157 0.000 0.752 44 L CB -0.361 41.763 42.059 0.108 0.000 0.899 44 L HN 0.237 nan 8.230 nan 0.000 0.433 45 A N -0.158 122.712 122.820 0.083 0.000 2.015 45 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 45 A C 2.326 179.900 177.584 -0.018 0.000 1.163 45 A CA 1.296 53.355 52.037 0.037 0.000 0.646 45 A CB -0.337 18.686 19.000 0.038 0.000 0.806 45 A HN 0.350 nan 8.150 nan 0.000 0.448 46 R N -1.329 119.127 120.500 -0.073 0.000 2.254 46 R HA 0.105 4.444 4.340 -0.001 0.000 0.195 46 R C -0.157 175.862 176.300 -0.469 0.000 0.957 46 R CA 0.111 56.045 56.100 -0.277 0.000 1.024 46 R CB 0.073 30.124 30.300 -0.416 0.000 0.952 46 R HN 0.565 nan 8.270 nan 0.000 0.484 47 H N -0.210 118.862 119.070 0.003 0.000 2.472 47 H HA 0.196 4.752 4.556 -0.001 0.000 0.335 47 H C 0.570 175.906 175.328 0.014 0.000 1.136 47 H CA -0.302 55.752 56.048 0.010 0.000 1.264 47 H CB 2.055 31.830 29.762 0.022 0.000 1.486 47 H HN -0.066 nan 8.280 nan 0.000 0.517 48 R N 0.701 121.262 120.500 0.102 0.000 2.127 48 R HA -0.046 4.293 4.340 -0.001 0.000 0.217 48 R C -0.459 175.879 176.300 0.063 0.000 1.074 48 R CA 0.340 56.475 56.100 0.059 0.000 0.991 48 R CB 0.260 30.580 30.300 0.033 0.000 0.895 48 R HN 0.644 nan 8.270 nan 0.000 0.450 49 D N 0.599 121.046 120.400 0.078 0.000 2.362 49 D HA 0.033 4.673 4.640 -0.001 0.000 0.242 49 D C -0.536 175.810 176.300 0.075 0.000 1.132 49 D CA 0.409 54.443 54.000 0.057 0.000 0.907 49 D CB 1.279 42.109 40.800 0.050 0.000 1.195 49 D HN -0.077 nan 8.370 nan 0.000 0.429 50 S N 2.354 118.090 115.700 0.059 0.000 2.439 50 S HA 0.314 4.784 4.470 -0.001 0.000 0.282 50 S C -2.102 172.599 174.600 0.170 0.000 1.170 50 S CA -1.054 57.203 58.200 0.095 0.000 1.054 50 S CB 1.134 64.377 63.200 0.071 0.000 0.956 50 S HN 0.325 nan 8.310 nan 0.000 0.490 51 P HA 0.203 nan 4.420 nan 0.000 0.276 51 P C 0.129 177.466 177.300 0.062 0.000 1.244 51 P CA -0.465 62.694 63.100 0.098 0.000 0.801 51 P CB 0.454 32.169 31.700 0.025 0.000 1.006 52 T N -1.694 112.831 114.554 -0.049 0.000 2.754 52 T HA 0.095 4.445 4.350 -0.001 0.000 0.286 52 T C 1.480 176.110 174.700 -0.116 0.000 0.997 52 T CA -0.279 61.688 62.100 -0.222 0.000 0.982 52 T CB 0.192 68.912 68.868 -0.248 0.000 1.027 52 T HN 0.385 nan 8.240 nan 0.000 0.529 53 Q N -0.250 119.478 119.800 -0.120 0.000 2.084 53 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 53 Q C 2.506 178.460 176.000 -0.075 0.000 0.978 53 Q CA 1.607 57.360 55.803 -0.082 0.000 0.844 53 Q CB -0.211 28.482 28.738 -0.076 0.000 0.898 53 Q HN 0.736 nan 8.270 nan 0.000 0.426 54 R N 1.175 121.628 120.500 -0.079 0.000 2.096 54 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 54 R C 1.693 177.955 176.300 -0.063 0.000 1.127 54 R CA 1.485 57.545 56.100 -0.066 0.000 0.968 54 R CB 0.097 30.361 30.300 -0.061 0.000 0.861 54 R HN 0.255 nan 8.270 nan 0.000 0.440 55 E N 0.067 120.229 120.200 -0.063 0.000 2.072 55 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 55 E C 1.798 178.357 176.600 -0.069 0.000 0.985 55 E CA 1.014 57.377 56.400 -0.061 0.000 0.801 55 E CB -0.057 29.612 29.700 -0.051 0.000 0.750 55 E HN 0.195 nan 8.360 nan 0.000 0.452 56 L N 0.749 121.934 121.223 -0.063 0.000 2.109 56 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 56 L C 2.100 178.913 176.870 -0.094 0.000 1.086 56 L CA 1.643 56.445 54.840 -0.064 0.000 0.760 56 L CB -0.598 41.433 42.059 -0.047 0.000 0.910 56 L HN 0.030 nan 8.230 nan 0.000 0.437 57 A N -1.177 121.591 122.820 -0.087 0.000 1.855 57 A HA -0.255 4.065 4.320 -0.001 0.000 0.215 57 A C 2.152 179.679 177.584 -0.095 0.000 1.191 57 A CA 1.669 53.649 52.037 -0.095 0.000 0.613 57 A CB -0.590 18.364 19.000 -0.077 0.000 0.829 57 A HN 0.570 nan 8.150 nan 0.000 0.442 58 Q N -0.163 119.591 119.800 -0.076 0.000 2.047 58 Q HA -0.258 4.082 4.340 -0.001 0.000 0.211 58 Q C 2.541 178.500 176.000 -0.068 0.000 1.005 58 Q CA 2.717 58.481 55.803 -0.064 0.000 0.866 58 Q CB -0.338 28.368 28.738 -0.054 0.000 0.938 58 Q HN 0.832 nan 8.270 nan 0.000 0.414 59 S N -0.690 114.968 115.700 -0.070 0.000 2.414 59 S HA -0.041 4.429 4.470 -0.001 0.000 0.227 59 S C 1.996 176.512 174.600 -0.141 0.000 1.022 59 S CA 0.863 59.047 58.200 -0.025 0.000 0.958 59 S CB -0.105 63.125 63.200 0.050 0.000 0.797 59 S HN 0.176 nan 8.310 nan 0.000 0.493 60 V N 1.295 121.023 119.914 -0.309 0.000 2.548 60 V HA 0.262 4.382 4.120 -0.001 0.000 0.249 60 V C 1.793 177.706 176.094 -0.301 0.000 1.055 60 V CA 1.194 63.182 62.300 -0.519 0.000 1.065 60 V CB -0.897 30.679 31.823 -0.412 0.000 0.681 60 V HN 0.884 nan 8.190 nan 0.000 0.462 61 G N -0.310 108.378 108.800 -0.188 0.000 2.226 61 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.176 61 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.176 61 G C -0.425 174.409 174.900 -0.110 0.000 1.042 61 G CA 0.041 45.067 45.100 -0.124 0.000 0.732 61 G HN 0.446 nan 8.290 nan 0.000 0.494 62 V N -0.415 119.433 119.914 -0.111 0.000 3.007 62 V HA 0.612 4.731 4.120 -0.001 0.000 0.311 62 V C 0.276 176.322 176.094 -0.080 0.000 1.120 62 V CA -0.919 61.322 62.300 -0.098 0.000 0.980 62 V CB 2.035 33.785 31.823 -0.121 0.000 1.033 62 V HN 0.414 nan 8.190 nan 0.000 0.429 63 E N 2.162 122.323 120.200 -0.066 0.000 2.392 63 E HA 0.267 4.617 4.350 -0.001 0.000 0.259 63 E C 1.135 177.701 176.600 -0.057 0.000 1.108 63 E CA 0.494 56.861 56.400 -0.055 0.000 0.916 63 E CB 1.075 30.748 29.700 -0.045 0.000 0.989 63 E HN 0.876 nan 8.360 nan 0.000 0.432 64 G N 2.770 111.539 108.800 -0.052 0.000 2.514 64 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 64 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 64 G C -0.867 174.004 174.900 -0.048 0.000 1.198 64 G CA 0.535 45.605 45.100 -0.051 0.000 0.780 64 G HN 0.484 nan 8.290 nan 0.000 0.565 65 P HA -0.098 nan 4.420 nan 0.000 0.217 65 P C 1.812 179.087 177.300 -0.041 0.000 1.148 65 P CA 1.722 64.799 63.100 -0.038 0.000 0.828 65 P CB -0.355 31.326 31.700 -0.033 0.000 0.783 66 T N 0.396 114.921 114.554 -0.047 0.000 2.737 66 T HA -0.118 4.232 4.350 -0.001 0.000 0.265 66 T C 1.797 176.461 174.700 -0.061 0.000 1.038 66 T CA 0.955 63.023 62.100 -0.054 0.000 1.144 66 T CB -0.897 67.934 68.868 -0.061 0.000 0.866 66 T HN 0.001 nan 8.240 nan 0.000 0.434 67 L N 1.475 122.658 121.223 -0.067 0.000 2.083 67 L HA 0.037 4.377 4.340 -0.001 0.000 0.209 67 L C 2.598 179.435 176.870 -0.056 0.000 1.083 67 L CA 1.758 56.556 54.840 -0.071 0.000 0.752 67 L CB -1.019 40.994 42.059 -0.076 0.000 0.899 67 L HN 0.235 nan 8.230 nan 0.000 0.433 68 A N -0.479 122.313 122.820 -0.048 0.000 1.908 68 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 68 A C 2.345 179.909 177.584 -0.034 0.000 1.181 68 A CA 1.707 53.721 52.037 -0.038 0.000 0.627 68 A CB -0.514 18.466 19.000 -0.034 0.000 0.818 68 A HN 0.449 nan 8.150 nan 0.000 0.445 69 R N -0.341 120.138 120.500 -0.035 0.000 2.073 69 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 69 R C 2.153 178.433 176.300 -0.033 0.000 1.134 69 R CA 1.402 57.483 56.100 -0.031 0.000 0.952 69 R CB -1.097 29.184 30.300 -0.031 0.000 0.850 69 R HN 0.596 nan 8.270 nan 0.000 0.433 70 L N 0.773 121.969 121.223 -0.045 0.000 2.013 70 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 70 L C 2.608 179.456 176.870 -0.037 0.000 1.073 70 L CA 1.339 56.148 54.840 -0.051 0.000 0.753 70 L CB -0.606 41.406 42.059 -0.077 0.000 0.890 70 L HN 0.136 nan 8.230 nan 0.000 0.432 71 L N -0.653 120.548 121.223 -0.036 0.000 2.093 71 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 71 L C 2.298 179.159 176.870 -0.016 0.000 1.085 71 L CA 0.963 55.788 54.840 -0.024 0.000 0.755 71 L CB -0.605 41.438 42.059 -0.026 0.000 0.904 71 L HN 0.269 nan 8.230 nan 0.000 0.435 72 D N 0.194 120.584 120.400 -0.017 0.000 2.123 72 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 72 D C 2.093 178.388 176.300 -0.007 0.000 0.992 72 D CA 1.567 55.560 54.000 -0.011 0.000 0.833 72 D CB -0.406 40.386 40.800 -0.013 0.000 0.954 72 D HN 0.354 nan 8.370 nan 0.000 0.455 73 G N 0.790 109.584 108.800 -0.009 0.000 2.459 73 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 73 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 73 G C 1.795 176.696 174.900 0.001 0.000 1.183 73 G CA 0.414 45.511 45.100 -0.004 0.000 0.776 73 G HN 0.264 nan 8.290 nan 0.000 0.552 74 L N -0.109 121.114 121.223 0.000 0.000 2.093 74 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 74 L C 2.772 179.647 176.870 0.009 0.000 1.085 74 L CA 1.263 56.108 54.840 0.008 0.000 0.755 74 L CB -0.336 41.727 42.059 0.008 0.000 0.904 74 L HN 0.355 nan 8.230 nan 0.000 0.435 75 E N 0.172 120.375 120.200 0.005 0.000 2.072 75 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 75 E C 2.283 178.887 176.600 0.006 0.000 0.985 75 E CA 1.407 57.811 56.400 0.006 0.000 0.801 75 E CB 0.102 29.803 29.700 0.002 0.000 0.750 75 E HN 0.469 nan 8.360 nan 0.000 0.452 76 S N 0.221 115.923 115.700 0.004 0.000 2.400 76 S HA -0.236 4.233 4.470 -0.001 0.000 0.232 76 S C 1.679 176.283 174.600 0.007 0.000 1.025 76 S CA 1.321 59.524 58.200 0.005 0.000 0.993 76 S CB -0.298 62.904 63.200 0.003 0.000 0.808 76 S HN 0.332 nan 8.310 nan 0.000 0.478 77 Q N 0.596 120.402 119.800 0.009 0.000 2.320 77 Q HA 0.357 4.697 4.340 -0.001 0.000 0.201 77 Q C 1.185 177.192 176.000 0.012 0.000 0.910 77 Q CA 0.183 55.992 55.803 0.011 0.000 0.946 77 Q CB 0.037 28.783 28.738 0.013 0.000 1.062 77 Q HN 0.769 nan 8.270 nan 0.000 0.503 78 G N 0.979 109.786 108.800 0.012 0.000 2.179 78 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 78 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 78 G C 0.502 175.412 174.900 0.016 0.000 1.010 78 G CA 0.372 45.479 45.100 0.013 0.000 0.736 78 G HN 0.392 nan 8.290 nan 0.000 0.513 79 L N -0.985 120.249 121.223 0.018 0.000 2.354 79 L HA 0.346 4.686 4.340 -0.001 0.000 0.212 79 L C 1.416 178.301 176.870 0.025 0.000 1.091 79 L CA 1.022 55.875 54.840 0.023 0.000 0.828 79 L CB 0.140 42.215 42.059 0.027 0.000 0.973 79 L HN 0.446 nan 8.230 nan 0.000 0.461 80 V N -2.846 117.081 119.914 0.022 0.000 3.040 80 V HA 0.610 4.730 4.120 -0.001 0.000 0.312 80 V C -0.781 175.325 176.094 0.020 0.000 1.115 80 V CA -0.915 61.399 62.300 0.023 0.000 0.998 80 V CB 2.256 34.092 31.823 0.022 0.000 1.042 80 V HN 0.074 nan 8.190 nan 0.000 0.433 81 R N 1.101 121.615 120.500 0.023 0.000 2.807 81 R HA 0.683 5.023 4.340 -0.001 0.000 0.276 81 R C -1.075 175.241 176.300 0.027 0.000 0.979 81 R CA -0.906 55.207 56.100 0.022 0.000 0.928 81 R CB 2.838 33.151 30.300 0.022 0.000 1.191 81 R HN 0.760 nan 8.270 nan 0.000 0.471 82 R N 2.203 122.716 120.500 0.022 0.000 2.265 82 R HA 0.494 4.834 4.340 -0.001 0.000 0.328 82 R C -0.691 175.630 176.300 0.036 0.000 0.969 82 R CA -0.367 55.748 56.100 0.026 0.000 0.832 82 R CB 0.885 31.189 30.300 0.007 0.000 1.139 82 R HN 0.308 nan 8.270 nan 0.000 0.457 83 L N 1.172 122.433 121.223 0.063 0.000 2.376 83 L HA 0.678 5.017 4.340 -0.001 0.000 0.258 83 L C -0.396 176.542 176.870 0.113 0.000 1.013 83 L CA -1.258 53.622 54.840 0.066 0.000 0.822 83 L CB 2.242 44.331 42.059 0.050 0.000 1.388 83 L HN 0.625 nan 8.230 nan 0.000 0.413 84 A N 0.526 123.396 122.820 0.083 0.000 2.327 84 A HA 0.528 4.848 4.320 -0.001 0.000 0.283 84 A C 0.448 178.045 177.584 0.021 0.000 1.127 84 A CA -0.129 51.963 52.037 0.092 0.000 0.810 84 A CB 0.963 19.996 19.000 0.056 0.000 1.066 84 A HN 0.695 nan 8.150 nan 0.000 0.492 85 V N -1.587 118.290 119.914 -0.061 0.000 3.502 85 V HA 0.665 4.785 4.120 -0.001 0.000 0.288 85 V C 0.465 176.490 176.094 -0.116 0.000 1.461 85 V CA 0.712 62.929 62.300 -0.138 0.000 1.029 85 V CB -0.813 30.830 31.823 -0.300 0.000 0.843 85 V HN 1.621 nan 8.190 nan 0.000 0.438 86 A N -0.574 122.195 122.820 -0.085 0.000 2.609 86 A HA 0.628 4.948 4.320 -0.001 0.000 0.291 86 A C 0.512 178.084 177.584 -0.021 0.000 1.096 86 A CA 0.017 52.023 52.037 -0.053 0.000 0.684 86 A CB 1.267 20.229 19.000 -0.063 0.000 1.282 86 A HN 0.023 nan 8.150 nan 0.000 0.412 87 E N 0.015 120.207 120.200 -0.014 0.000 2.209 87 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 87 E C 0.078 176.679 176.600 0.002 0.000 0.993 87 E CA 1.753 58.151 56.400 -0.003 0.000 0.819 87 E CB 0.133 29.831 29.700 -0.004 0.000 0.745 87 E HN 0.687 nan 8.360 nan 0.000 0.477 88 D N -1.028 119.372 120.400 0.001 0.000 2.538 88 D HA 0.034 4.673 4.640 -0.001 0.000 0.231 88 D C -0.000 176.313 176.300 0.021 0.000 1.229 88 D CA -0.160 53.846 54.000 0.010 0.000 0.828 88 D CB 0.235 41.039 40.800 0.006 0.000 1.035 88 D HN -0.143 nan 8.370 nan 0.000 0.495 89 R N 0.339 120.852 120.500 0.022 0.000 2.629 89 R HA 0.408 4.748 4.340 -0.001 0.000 0.275 89 R C 0.882 177.248 176.300 0.109 0.000 1.719 89 R CA -0.154 55.990 56.100 0.075 0.000 1.472 89 R CB 0.807 31.092 30.300 -0.025 0.000 1.237 89 R HN 0.208 nan 8.270 nan 0.000 0.589 90 R N 0.772 121.334 120.500 0.103 0.000 2.254 90 R HA 0.355 4.695 4.340 -0.001 0.000 0.195 90 R C 1.039 177.392 176.300 0.088 0.000 0.957 90 R CA 1.046 57.193 56.100 0.078 0.000 1.024 90 R CB 0.118 30.443 30.300 0.042 0.000 0.952 90 R HN 0.514 nan 8.270 nan 0.000 0.484 91 A N 1.207 124.083 122.820 0.095 0.000 2.429 91 A HA 0.438 4.757 4.320 -0.001 0.000 0.242 91 A C -0.135 177.460 177.584 0.019 0.000 1.088 91 A CA -0.154 51.887 52.037 0.008 0.000 0.784 91 A CB 0.167 19.116 19.000 -0.085 0.000 1.038 91 A HN 0.456 nan 8.150 nan 0.000 0.501 92 K N 0.714 121.074 120.400 -0.067 0.000 2.276 92 K HA 0.410 4.730 4.320 -0.001 0.000 0.283 92 K C -0.860 175.628 176.600 -0.185 0.000 1.044 92 K CA 0.408 56.676 56.287 -0.032 0.000 0.944 92 K CB 0.420 32.903 32.500 -0.028 0.000 1.012 92 K HN 0.758 nan 8.250 nan 0.000 0.472 93 H N 1.220 120.289 119.070 -0.002 0.000 2.573 93 H HA 0.442 4.998 4.556 0.001 0.000 0.351 93 H C -0.580 174.749 175.328 0.003 0.000 1.163 93 H CA -0.709 55.339 56.048 -0.000 0.000 1.205 93 H CB 1.045 30.808 29.762 0.002 0.000 1.605 93 H HN 0.360 nan 8.280 nan 0.000 0.525 94 I N 2.432 123.063 120.570 0.103 0.000 2.315 94 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 94 I C -0.582 175.579 176.117 0.074 0.000 1.006 94 I CA -0.323 61.014 61.300 0.061 0.000 1.265 94 I CB 0.860 38.877 38.000 0.028 0.000 1.387 94 I HN 0.176 nan 8.210 nan 0.000 0.475 95 V N 6.872 126.822 119.914 0.059 0.000 2.735 95 V HA 0.441 4.560 4.120 -0.001 0.000 0.310 95 V C 0.127 176.247 176.094 0.042 0.000 1.061 95 V CA -0.882 61.450 62.300 0.053 0.000 0.913 95 V CB 1.974 33.825 31.823 0.045 0.000 1.005 95 V HN 0.471 nan 8.190 nan 0.000 0.428 96 L N 3.092 124.340 121.223 0.042 0.000 2.452 96 L HA 0.441 4.781 4.340 -0.001 0.000 0.267 96 L C 0.902 177.790 176.870 0.030 0.000 1.188 96 L CA 0.015 54.877 54.840 0.037 0.000 0.821 96 L CB 1.050 43.133 42.059 0.040 0.000 1.102 96 L HN 0.885 nan 8.230 nan 0.000 0.470 97 T N -1.823 112.747 114.554 0.027 0.000 2.934 97 T HA 0.332 4.681 4.350 -0.001 0.000 0.283 97 T C -1.943 172.770 174.700 0.021 0.000 1.005 97 T CA -1.907 60.206 62.100 0.022 0.000 1.041 97 T CB 1.630 70.509 68.868 0.019 0.000 1.042 97 T HN 0.312 nan 8.240 nan 0.000 0.505 98 P HA -0.123 nan 4.420 nan 0.000 0.216 98 P C 1.525 178.835 177.300 0.016 0.000 1.150 98 P CA 1.112 64.222 63.100 0.016 0.000 0.843 98 P CB 0.088 31.796 31.700 0.013 0.000 0.787 99 K N -0.184 120.226 120.400 0.016 0.000 2.113 99 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 99 K C 1.846 178.457 176.600 0.019 0.000 1.047 99 K CA 1.628 57.925 56.287 0.016 0.000 0.928 99 K CB -0.560 31.949 32.500 0.016 0.000 0.716 99 K HN 0.014 nan 8.250 nan 0.000 0.446 100 A N 0.588 123.421 122.820 0.022 0.000 2.119 100 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 100 A C 1.591 179.191 177.584 0.027 0.000 1.153 100 A CA 1.633 53.686 52.037 0.027 0.000 0.692 100 A CB -0.382 18.637 19.000 0.032 0.000 0.799 100 A HN 0.538 nan 8.150 nan 0.000 0.458 101 D N -0.073 120.341 120.400 0.023 0.000 2.144 101 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 101 D C 1.958 178.271 176.300 0.022 0.000 0.978 101 D CA 1.794 55.807 54.000 0.022 0.000 0.833 101 D CB -0.062 40.749 40.800 0.019 0.000 0.961 101 D HN 0.323 nan 8.370 nan 0.000 0.470 102 V N -0.813 119.113 119.914 0.020 0.000 2.626 102 V HA -0.103 4.016 4.120 -0.001 0.000 0.252 102 V C 2.253 178.361 176.094 0.023 0.000 1.067 102 V CA 1.114 63.427 62.300 0.021 0.000 1.081 102 V CB -0.823 31.012 31.823 0.019 0.000 0.686 102 V HN 0.206 nan 8.190 nan 0.000 0.468 103 L N 0.001 121.238 121.223 0.023 0.000 2.005 103 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 103 L C 2.442 179.331 176.870 0.030 0.000 1.072 103 L CA 1.961 56.815 54.840 0.023 0.000 0.744 103 L CB -0.648 41.425 42.059 0.023 0.000 0.895 103 L HN 0.175 nan 8.230 nan 0.000 0.433 104 I N 0.399 120.991 120.570 0.037 0.000 2.208 104 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 104 I C 2.721 178.859 176.117 0.035 0.000 1.097 104 I CA 1.483 62.809 61.300 0.044 0.000 1.363 104 I CB -1.978 36.048 38.000 0.043 0.000 1.051 104 I HN 0.390 nan 8.210 nan 0.000 0.413 105 A N 0.815 123.652 122.820 0.027 0.000 1.883 105 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 105 A C 2.004 179.602 177.584 0.024 0.000 1.186 105 A CA 2.194 54.244 52.037 0.023 0.000 0.624 105 A CB -0.664 18.348 19.000 0.019 0.000 0.822 105 A HN 0.374 nan 8.150 nan 0.000 0.444 106 D N -0.047 120.371 120.400 0.028 0.000 2.117 106 D HA -0.101 4.539 4.640 -0.001 0.000 0.198 106 D C 1.880 178.197 176.300 0.027 0.000 0.982 106 D CA 1.157 55.178 54.000 0.035 0.000 0.828 106 D CB -0.392 40.440 40.800 0.053 0.000 0.967 106 D HN 0.539 nan 8.370 nan 0.000 0.464 107 I N 1.151 121.734 120.570 0.021 0.000 2.226 107 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 107 I C 2.238 178.367 176.117 0.020 0.000 1.100 107 I CA 1.149 62.455 61.300 0.011 0.000 1.374 107 I CB -0.270 37.761 38.000 0.051 0.000 1.057 107 I HN 0.012 nan 8.210 nan 0.000 0.413 108 E N 0.995 121.214 120.200 0.032 0.000 2.077 108 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 108 E C 2.356 178.970 176.600 0.023 0.000 0.989 108 E CA 1.339 57.757 56.400 0.030 0.000 0.800 108 E CB -0.176 29.538 29.700 0.023 0.000 0.746 108 E HN 0.528 nan 8.360 nan 0.000 0.452 109 A N 1.188 124.019 122.820 0.017 0.000 1.898 109 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 109 A C 2.164 179.752 177.584 0.007 0.000 1.181 109 A CA 1.010 53.054 52.037 0.012 0.000 0.620 109 A CB -0.493 18.513 19.000 0.011 0.000 0.819 109 A HN 0.122 nan 8.150 nan 0.000 0.442 110 I N -0.358 120.214 120.570 0.003 0.000 2.353 110 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 110 I C 2.915 179.026 176.117 -0.009 0.000 1.119 110 I CA 0.888 62.180 61.300 -0.013 0.000 1.417 110 I CB -0.268 37.718 38.000 -0.024 0.000 1.078 110 I HN 0.345 nan 8.210 nan 0.000 0.421 111 A N 0.825 123.651 122.820 0.009 0.000 1.933 111 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 111 A C 2.550 180.191 177.584 0.095 0.000 1.175 111 A CA 1.745 53.822 52.037 0.067 0.000 0.628 111 A CB -0.755 18.297 19.000 0.086 0.000 0.814 111 A HN 0.415 nan 8.150 nan 0.000 0.444 112 A N 0.387 123.242 122.820 0.058 0.000 1.902 112 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 112 A C 2.535 180.134 177.584 0.026 0.000 1.181 112 A CA 2.408 54.474 52.037 0.049 0.000 0.623 112 A CB -1.012 18.006 19.000 0.030 0.000 0.818 112 A HN 1.041 nan 8.150 nan 0.000 0.443 113 S N -0.388 115.315 115.700 0.005 0.000 2.368 113 S HA -0.129 4.340 4.470 -0.001 0.000 0.225 113 S C 1.772 176.343 174.600 -0.048 0.000 1.030 113 S CA 1.588 59.774 58.200 -0.023 0.000 0.999 113 S CB -0.884 62.298 63.200 -0.030 0.000 0.844 113 S HN 0.263 nan 8.310 nan 0.000 0.459 114 V N 2.168 122.060 119.914 -0.037 0.000 2.358 114 V HA -0.069 4.051 4.120 -0.001 0.000 0.246 114 V C 2.942 178.920 176.094 -0.194 0.000 1.047 114 V CA 2.023 64.258 62.300 -0.109 0.000 1.035 114 V CB -0.883 30.920 31.823 -0.033 0.000 0.658 114 V HN 0.519 nan 8.190 nan 0.000 0.452 115 R N 0.476 120.966 120.500 -0.016 0.000 2.073 115 R HA -0.234 4.105 4.340 -0.001 0.000 0.234 115 R C 2.248 178.502 176.300 -0.077 0.000 1.134 115 R CA 2.275 58.390 56.100 0.025 0.000 0.952 115 R CB -0.435 30.002 30.300 0.229 0.000 0.850 115 R HN 0.596 nan 8.270 nan 0.000 0.433 116 N N 0.463 119.136 118.700 -0.044 0.000 2.036 116 N HA -0.198 4.542 4.740 -0.001 0.000 0.195 116 N C 1.190 176.640 175.510 -0.100 0.000 1.037 116 N CA 2.293 55.310 53.050 -0.055 0.000 0.855 116 N CB -0.203 38.261 38.487 -0.038 0.000 1.033 116 N HN 0.235 nan 8.380 nan 0.000 0.423 117 D N -0.722 119.599 120.400 -0.132 0.000 2.123 117 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 117 D C 2.043 178.221 176.300 -0.203 0.000 0.976 117 D CA 1.303 55.215 54.000 -0.145 0.000 0.831 117 D CB -0.496 40.218 40.800 -0.143 0.000 0.974 117 D HN 0.372 nan 8.370 nan 0.000 0.469 118 V N -0.846 118.868 119.914 -0.333 0.000 2.809 118 V HA -0.048 4.072 4.120 -0.001 0.000 0.256 118 V C 1.909 177.831 176.094 -0.287 0.000 1.080 118 V CA 1.040 63.087 62.300 -0.422 0.000 1.102 118 V CB -0.787 30.538 31.823 -0.831 0.000 0.705 118 V HN 0.107 nan 8.190 nan 0.000 0.475 119 L N 0.714 121.810 121.223 -0.212 0.000 2.591 119 L HA 0.160 4.500 4.340 -0.001 0.000 0.228 119 L C 1.034 177.862 176.870 -0.071 0.000 1.133 119 L CA -0.008 54.773 54.840 -0.099 0.000 0.880 119 L CB -0.648 41.386 42.059 -0.043 0.000 1.033 119 L HN 0.254 nan 8.230 nan 0.000 0.450 120 T N 0.741 115.242 114.554 -0.087 0.000 2.905 120 T HA 0.195 4.544 4.350 -0.001 0.000 0.299 120 T C 1.258 175.930 174.700 -0.046 0.000 1.024 120 T CA 1.094 63.158 62.100 -0.061 0.000 1.151 120 T CB 0.770 69.598 68.868 -0.066 0.000 0.987 120 T HN 0.613 nan 8.240 nan 0.000 0.535 121 G N 3.164 111.945 108.800 -0.032 0.000 2.176 121 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.253 121 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.253 121 G C 0.163 175.054 174.900 -0.016 0.000 0.979 121 G CA -0.259 44.828 45.100 -0.023 0.000 0.641 121 G HN 0.721 nan 8.290 nan 0.000 0.530 122 I N 1.557 122.118 120.570 -0.015 0.000 2.321 122 I HA 0.303 4.472 4.170 -0.001 0.000 0.291 122 I C 0.319 176.438 176.117 0.003 0.000 0.998 122 I CA -0.757 60.541 61.300 -0.004 0.000 1.227 122 I CB 1.370 39.370 38.000 -0.001 0.000 1.368 122 I HN 0.183 nan 8.210 nan 0.000 0.466 123 D N 4.520 124.923 120.400 0.006 0.000 2.472 123 D HA -0.050 4.589 4.640 -0.001 0.000 0.237 123 D C 1.112 177.421 176.300 0.015 0.000 1.141 123 D CA 0.360 54.365 54.000 0.009 0.000 0.875 123 D CB 0.996 41.802 40.800 0.010 0.000 1.192 123 D HN 0.524 nan 8.370 nan 0.000 0.450 124 E N 0.914 121.123 120.200 0.014 0.000 2.118 124 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 124 E C 1.803 178.416 176.600 0.021 0.000 0.992 124 E CA 1.149 57.560 56.400 0.019 0.000 0.804 124 E CB 0.132 29.841 29.700 0.015 0.000 0.741 124 E HN 0.387 nan 8.360 nan 0.000 0.458 125 S N 0.538 116.249 115.700 0.018 0.000 2.368 125 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 125 S C 1.722 176.336 174.600 0.024 0.000 1.029 125 S CA 1.011 59.223 58.200 0.020 0.000 0.988 125 S CB -0.146 63.063 63.200 0.016 0.000 0.838 125 S HN 0.282 nan 8.310 nan 0.000 0.462 126 E N 0.978 121.192 120.200 0.024 0.000 2.106 126 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 126 E C 2.254 178.876 176.600 0.037 0.000 0.984 126 E CA 0.689 57.106 56.400 0.028 0.000 0.806 126 E CB -0.145 29.570 29.700 0.024 0.000 0.750 126 E HN 0.524 nan 8.360 nan 0.000 0.458 127 Q N 0.820 120.643 119.800 0.038 0.000 2.045 127 Q HA -0.237 4.103 4.340 -0.001 0.000 0.206 127 Q C 2.194 178.224 176.000 0.050 0.000 0.991 127 Q CA 1.772 57.605 55.803 0.050 0.000 0.851 127 Q CB -0.169 28.599 28.738 0.051 0.000 0.911 127 Q HN 0.252 nan 8.270 nan 0.000 0.418 128 A N 1.240 124.084 122.820 0.040 0.000 1.908 128 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 128 A C 2.054 179.661 177.584 0.038 0.000 1.181 128 A CA 1.359 53.418 52.037 0.037 0.000 0.627 128 A CB -0.920 18.098 19.000 0.029 0.000 0.818 128 A HN 0.564 nan 8.150 nan 0.000 0.445 129 L N -0.007 121.239 121.223 0.038 0.000 2.046 129 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 129 L C 2.635 179.537 176.870 0.053 0.000 1.077 129 L CA 2.587 57.451 54.840 0.041 0.000 0.747 129 L CB -1.365 40.717 42.059 0.038 0.000 0.896 129 L HN 0.610 nan 8.230 nan 0.000 0.432 130 C N 0.574 119.909 119.300 0.059 0.000 2.413 130 C HA -0.230 4.229 4.460 -0.001 0.000 0.276 130 C C 2.761 177.796 174.990 0.075 0.000 1.236 130 C CA 1.438 60.501 59.018 0.074 0.000 1.735 130 C CB -0.802 26.981 27.740 0.072 0.000 2.031 130 C HN 0.641 nan 8.230 nan 0.000 0.474 131 Q N -0.570 119.268 119.800 0.063 0.000 2.084 131 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 131 Q C 2.492 178.521 176.000 0.049 0.000 0.978 131 Q CA 1.668 57.504 55.803 0.055 0.000 0.844 131 Q CB -0.238 28.528 28.738 0.047 0.000 0.898 131 Q HN 0.672 nan 8.270 nan 0.000 0.426 132 Q N -0.094 119.733 119.800 0.045 0.000 2.084 132 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 132 Q C 2.289 178.314 176.000 0.043 0.000 0.978 132 Q CA 1.028 56.854 55.803 0.038 0.000 0.844 132 Q CB -0.354 28.403 28.738 0.032 0.000 0.898 132 Q HN 0.264 nan 8.270 nan 0.000 0.426 133 V N 1.324 121.273 119.914 0.058 0.000 2.255 133 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 133 V C 2.485 178.624 176.094 0.076 0.000 1.051 133 V CA 1.563 63.905 62.300 0.071 0.000 1.018 133 V CB -0.720 31.172 31.823 0.116 0.000 0.641 133 V HN 0.278 nan 8.190 nan 0.000 0.445 134 L N -0.805 120.474 121.223 0.094 0.000 2.042 134 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 134 L C 2.428 179.329 176.870 0.053 0.000 1.076 134 L CA 1.529 56.422 54.840 0.088 0.000 0.749 134 L CB -0.581 41.526 42.059 0.079 0.000 0.893 134 L HN 0.315 nan 8.230 nan 0.000 0.432 135 L N -0.650 120.598 121.223 0.041 0.000 2.083 135 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 135 L C 2.809 179.690 176.870 0.019 0.000 1.083 135 L CA 0.861 55.717 54.840 0.027 0.000 0.752 135 L CB -0.381 41.692 42.059 0.024 0.000 0.899 135 L HN 0.215 nan 8.230 nan 0.000 0.433 136 R N 0.795 121.306 120.500 0.017 0.000 2.073 136 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 136 R C 2.036 178.334 176.300 -0.004 0.000 1.120 136 R CA 1.475 57.578 56.100 0.004 0.000 0.967 136 R CB -0.548 29.751 30.300 -0.001 0.000 0.862 136 R HN 0.245 nan 8.270 nan 0.000 0.436 137 I N 0.115 120.685 120.570 0.000 0.000 2.127 137 I HA -0.277 3.892 4.170 -0.001 0.000 0.241 137 I C 2.013 178.132 176.117 0.004 0.000 1.075 137 I CA 1.013 62.307 61.300 -0.008 0.000 1.334 137 I CB -0.375 37.632 38.000 0.011 0.000 1.040 137 I HN 0.171 nan 8.210 nan 0.000 0.405 138 L N 1.077 122.310 121.223 0.017 0.000 2.042 138 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 138 L C 2.536 179.410 176.870 0.006 0.000 1.076 138 L CA 2.164 57.012 54.840 0.013 0.000 0.749 138 L CB -0.782 41.287 42.059 0.017 0.000 0.893 138 L HN 0.223 nan 8.230 nan 0.000 0.432 139 A N -0.847 121.976 122.820 0.004 0.000 1.930 139 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 139 A C 2.060 179.642 177.584 -0.004 0.000 1.175 139 A CA 1.666 53.703 52.037 0.001 0.000 0.627 139 A CB -0.677 18.324 19.000 0.001 0.000 0.815 139 A HN 0.570 nan 8.150 nan 0.000 0.443 140 N N 0.072 118.767 118.700 -0.008 0.000 2.166 140 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 140 N C 1.575 177.079 175.510 -0.010 0.000 1.019 140 N CA 1.237 54.279 53.050 -0.013 0.000 0.856 140 N CB -0.427 38.047 38.487 -0.022 0.000 0.993 140 N HN 0.512 nan 8.380 nan 0.000 0.426 141 L N 0.923 122.142 121.223 -0.006 0.000 2.131 141 L HA -0.039 4.301 4.340 -0.001 0.000 0.206 141 L C 2.050 178.918 176.870 -0.004 0.000 1.087 141 L CA 0.975 55.813 54.840 -0.004 0.000 0.767 141 L CB -0.136 41.924 42.059 0.001 0.000 0.917 141 L HN 0.128 nan 8.230 nan 0.000 0.441 142 E N -0.237 119.961 120.200 -0.003 0.000 2.170 142 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 142 E C 0.634 177.231 176.600 -0.005 0.000 0.981 142 E CA 0.303 56.701 56.400 -0.004 0.000 0.830 142 E CB 0.103 29.802 29.700 -0.002 0.000 0.775 142 E HN 0.396 nan 8.360 nan 0.000 0.470 143 N N 2.002 120.699 118.700 -0.005 0.000 2.509 143 N HA 0.029 4.769 4.740 -0.001 0.000 0.239 143 N C -0.095 175.412 175.510 -0.006 0.000 1.215 143 N CA 0.338 53.385 53.050 -0.005 0.000 0.882 143 N CB 0.093 38.577 38.487 -0.005 0.000 1.189 143 N HN 0.113 nan 8.380 nan 0.000 0.490 144 R N 0.000 120.496 120.500 -0.006 0.000 2.786 144 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 144 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 144 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535