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 1jig_1_D DATA FIRST_RESID 2 DATA SEQUENCE STKTNVVEVL NKQVANWNVL YVKLHNYHWY VTGPHFFTLH EKFEEFYNEA DATA SEQUENCE GTYIDELAER ILALEGKPLA TMKEYLATSS VNEGTSKESA EEMVQTLVND DATA SEQUENCE YSALIQELKE GMEVAGEAGD ATSADMLLAI HTTLEQHVWM LSAFLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 T N -1.074 113.484 114.554 0.006 0.000 2.940 3 T HA 0.531 4.882 4.350 0.002 0.000 0.288 3 T C 1.145 175.849 174.700 0.007 0.000 1.045 3 T CA -0.878 61.225 62.100 0.006 0.000 1.018 3 T CB 1.304 70.176 68.868 0.005 0.000 1.151 3 T HN 0.741 nan 8.240 nan 0.000 0.529 4 K N 0.065 120.469 120.400 0.007 0.000 2.097 4 K HA -0.121 4.200 4.320 0.002 0.000 0.206 4 K C 1.783 178.390 176.600 0.011 0.000 1.049 4 K CA 1.694 57.986 56.287 0.008 0.000 0.933 4 K CB -1.127 31.377 32.500 0.006 0.000 0.717 4 K HN 0.514 nan 8.250 nan 0.000 0.442 5 T N 1.420 115.980 114.554 0.010 0.000 2.821 5 T HA -0.083 4.268 4.350 0.002 0.000 0.267 5 T C 1.430 176.138 174.700 0.014 0.000 1.046 5 T CA 1.706 63.813 62.100 0.011 0.000 1.139 5 T CB -0.388 68.486 68.868 0.009 0.000 0.871 5 T HN 0.467 nan 8.240 nan 0.000 0.454 6 N N 0.468 119.175 118.700 0.013 0.000 2.120 6 N HA -0.083 4.659 4.740 0.002 0.000 0.188 6 N C 1.813 177.334 175.510 0.019 0.000 1.024 6 N CA 0.903 53.961 53.050 0.014 0.000 0.852 6 N CB -0.169 38.325 38.487 0.011 0.000 1.003 6 N HN 0.148 nan 8.380 nan 0.000 0.424 7 V N 0.644 120.569 119.914 0.019 0.000 2.358 7 V HA -0.152 3.970 4.120 0.002 0.000 0.246 7 V C 2.225 178.336 176.094 0.030 0.000 1.047 7 V CA 1.163 63.477 62.300 0.024 0.000 1.035 7 V CB -0.430 31.404 31.823 0.019 0.000 0.658 7 V HN 0.144 nan 8.190 nan 0.000 0.452 8 V N 0.370 120.300 119.914 0.026 0.000 2.392 8 V HA -0.211 3.911 4.120 0.002 0.000 0.249 8 V C 2.643 178.759 176.094 0.037 0.000 1.059 8 V CA 1.913 64.231 62.300 0.030 0.000 1.051 8 V CB -0.662 31.175 31.823 0.024 0.000 0.658 8 V HN 0.607 nan 8.190 nan 0.000 0.455 9 E N 0.685 120.904 120.200 0.031 0.000 2.047 9 E HA -0.166 4.185 4.350 0.002 0.000 0.191 9 E C 2.420 179.043 176.600 0.038 0.000 0.987 9 E CA 1.744 58.163 56.400 0.032 0.000 0.799 9 E CB -1.010 28.704 29.700 0.023 0.000 0.752 9 E HN 0.643 nan 8.360 nan 0.000 0.449 10 V N -0.324 119.613 119.914 0.038 0.000 2.407 10 V HA -0.213 3.909 4.120 0.002 0.000 0.248 10 V C 2.300 178.434 176.094 0.067 0.000 1.055 10 V CA 1.320 63.646 62.300 0.044 0.000 1.049 10 V CB -0.718 31.130 31.823 0.043 0.000 0.662 10 V HN 0.019 nan 8.190 nan 0.000 0.455 11 L N 1.221 122.488 121.223 0.074 0.000 2.093 11 L HA -0.029 4.313 4.340 0.002 0.000 0.208 11 L C 2.533 179.470 176.870 0.111 0.000 1.085 11 L CA 1.742 56.643 54.840 0.102 0.000 0.755 11 L CB -1.637 40.467 42.059 0.076 0.000 0.904 11 L HN 0.389 nan 8.230 nan 0.000 0.435 12 N N -0.371 118.381 118.700 0.087 0.000 2.244 12 N HA -0.185 4.557 4.740 0.002 0.000 0.183 12 N C 1.857 177.422 175.510 0.091 0.000 1.016 12 N CA 0.750 53.859 53.050 0.098 0.000 0.866 12 N CB 0.028 38.566 38.487 0.084 0.000 0.980 12 N HN 0.374 nan 8.380 nan 0.000 0.430 13 K N 0.685 121.120 120.400 0.057 0.000 2.097 13 K HA -0.090 4.231 4.320 0.002 0.000 0.206 13 K C 1.522 178.106 176.600 -0.027 0.000 1.049 13 K CA 1.016 57.313 56.287 0.017 0.000 0.933 13 K CB 0.251 32.748 32.500 -0.005 0.000 0.717 13 K HN 0.015 nan 8.250 nan 0.000 0.442 14 Q N 0.161 119.970 119.800 0.015 0.000 2.187 14 Q HA -0.050 4.291 4.340 0.002 0.000 0.199 14 Q C 2.187 178.294 176.000 0.179 0.000 0.957 14 Q CA 0.789 56.575 55.803 -0.028 0.000 0.857 14 Q CB -0.107 28.780 28.738 0.248 0.000 0.929 14 Q HN 0.168 nan 8.270 nan 0.000 0.453 15 V N 1.387 121.415 119.914 0.190 0.000 2.295 15 V HA -0.269 3.853 4.120 0.002 0.000 0.246 15 V C 2.366 178.404 176.094 -0.094 0.000 1.049 15 V CA 1.886 64.269 62.300 0.138 0.000 1.024 15 V CB -1.094 30.812 31.823 0.139 0.000 0.648 15 V HN 0.323 nan 8.190 nan 0.000 0.447 16 A N 0.429 123.218 122.820 -0.051 0.000 1.858 16 A HA -0.245 4.077 4.320 0.002 0.000 0.216 16 A C 2.075 179.548 177.584 -0.185 0.000 1.190 16 A CA 2.118 54.088 52.037 -0.113 0.000 0.617 16 A CB -0.763 18.313 19.000 0.127 0.000 0.827 16 A HN 0.591 nan 8.150 nan 0.000 0.443 17 N N -0.702 117.888 118.700 -0.184 0.000 2.069 17 N HA -0.176 4.566 4.740 0.002 0.000 0.191 17 N C 1.475 176.814 175.510 -0.285 0.000 1.031 17 N CA 1.419 54.289 53.050 -0.299 0.000 0.852 17 N CB -0.462 37.709 38.487 -0.527 0.000 1.018 17 N HN 0.725 nan 8.380 nan 0.000 0.423 18 W N 1.824 123.091 121.300 -0.056 0.000 2.595 18 W HA 0.135 4.798 4.660 0.006 0.000 0.257 18 W C 1.766 178.254 176.519 -0.052 0.000 1.267 18 W CA 0.130 57.466 57.345 -0.015 0.000 1.300 18 W CB -0.673 28.821 29.460 0.057 0.000 1.120 18 W HN 0.211 nan 8.180 nan 0.000 0.618 19 N N 0.027 118.692 118.700 -0.058 0.000 2.207 19 N HA -0.114 4.628 4.740 0.002 0.000 0.182 19 N C 1.748 177.255 175.510 -0.006 0.000 1.020 19 N CA 1.296 54.245 53.050 -0.167 0.000 0.858 19 N CB -0.276 37.762 38.487 -0.749 0.000 0.991 19 N HN -0.088 nan 8.380 nan 0.000 0.427 20 V N 2.192 122.074 119.914 -0.055 0.000 2.407 20 V HA -0.157 3.965 4.120 0.002 0.000 0.248 20 V C 2.410 178.488 176.094 -0.025 0.000 1.055 20 V CA 1.026 63.313 62.300 -0.022 0.000 1.049 20 V CB -0.337 31.454 31.823 -0.054 0.000 0.662 20 V HN 0.299 nan 8.190 nan 0.000 0.455 21 L N -1.075 120.143 121.223 -0.008 0.000 2.141 21 L HA -0.150 4.192 4.340 0.002 0.000 0.209 21 L C 2.351 179.268 176.870 0.079 0.000 1.094 21 L CA 2.071 56.908 54.840 -0.007 0.000 0.763 21 L CB -1.217 40.883 42.059 0.068 0.000 0.908 21 L HN 0.481 nan 8.230 nan 0.000 0.437 22 Y N 0.295 120.634 120.300 0.065 0.000 2.128 22 Y HA -0.255 4.295 4.550 0.001 0.000 0.284 22 Y C 2.504 178.448 175.900 0.074 0.000 1.154 22 Y CA 1.843 60.018 58.100 0.123 0.000 1.149 22 Y CB -0.124 38.412 38.460 0.126 0.000 0.976 22 Y HN -0.112 nan 8.280 nan 0.000 0.505 23 V N 0.757 120.726 119.914 0.093 0.000 2.307 23 V HA -0.283 3.839 4.120 0.002 0.000 0.245 23 V C 2.385 178.362 176.094 -0.195 0.000 1.045 23 V CA 2.276 64.535 62.300 -0.068 0.000 1.024 23 V CB -0.663 31.174 31.823 0.022 0.000 0.651 23 V HN 0.330 nan 8.190 nan 0.000 0.449 24 K N -0.209 120.055 120.400 -0.227 0.000 2.097 24 K HA -0.146 4.175 4.320 0.002 0.000 0.206 24 K C 2.093 178.321 176.600 -0.621 0.000 1.049 24 K CA 1.436 57.458 56.287 -0.443 0.000 0.933 24 K CB -0.181 32.035 32.500 -0.474 0.000 0.717 24 K HN 0.379 nan 8.250 nan 0.000 0.442 25 L N -0.137 120.818 121.223 -0.447 0.000 2.141 25 L HA -0.172 4.169 4.340 0.002 0.000 0.209 25 L C 2.458 179.028 176.870 -0.500 0.000 1.094 25 L CA 0.905 55.489 54.840 -0.426 0.000 0.763 25 L CB -0.448 41.495 42.059 -0.194 0.000 0.908 25 L HN 0.346 nan 8.230 nan 0.000 0.437 26 H N -0.670 117.971 119.070 -0.716 0.000 2.357 26 H HA -0.164 4.394 4.556 0.002 0.000 0.301 26 H C 2.028 176.674 175.328 -1.136 0.000 1.082 26 H CA 1.842 57.171 56.048 -1.198 0.000 1.342 26 H CB -0.035 28.830 29.762 -1.495 0.000 1.389 26 H HN 0.439 nan 8.280 nan 0.000 0.511 27 N N -0.018 118.415 118.700 -0.446 0.000 2.036 27 N HA -0.215 4.527 4.740 0.002 0.000 0.195 27 N C 1.586 177.318 175.510 0.371 0.000 1.037 27 N CA 1.305 54.414 53.050 0.099 0.000 0.855 27 N CB -0.058 38.440 38.487 0.018 0.000 1.033 27 N HN 0.121 nan 8.380 nan 0.000 0.423 28 Y N -0.156 120.105 120.300 -0.066 0.000 2.293 28 Y HA -0.106 4.445 4.550 0.002 0.000 0.291 28 Y C 2.420 178.461 175.900 0.235 0.000 1.137 28 Y CA 1.140 59.218 58.100 -0.037 0.000 1.202 28 Y CB -1.372 36.737 38.460 -0.584 0.000 0.990 28 Y HN 0.384 nan 8.280 nan 0.000 0.537 29 H N -1.042 118.114 119.070 0.144 0.000 2.387 29 H HA -0.187 4.370 4.556 0.002 0.000 0.299 29 H C 1.606 177.119 175.328 0.309 0.000 1.090 29 H CA 2.281 58.402 56.048 0.121 0.000 1.332 29 H CB -0.256 29.310 29.762 -0.327 0.000 1.386 29 H HN 0.120 nan 8.280 nan 0.000 0.516 30 W N -0.627 120.786 121.300 0.188 0.000 2.494 30 W HA 0.010 4.671 4.660 0.001 0.000 0.286 30 W C 1.304 177.767 176.519 -0.093 0.000 1.218 30 W CA 0.404 57.736 57.345 -0.021 0.000 1.313 30 W CB -1.062 28.297 29.460 -0.167 0.000 1.105 30 W HN 0.273 nan 8.180 nan 0.000 0.561 31 Y N 0.770 121.318 120.300 0.412 0.000 2.466 31 Y HA 0.071 4.623 4.550 0.003 0.000 0.272 31 Y C 1.370 177.405 175.900 0.226 0.000 1.169 31 Y CA -0.485 57.783 58.100 0.280 0.000 1.285 31 Y CB -0.816 37.789 38.460 0.243 0.000 1.078 31 Y HN -0.374 nan 8.280 nan 0.000 0.523 32 V N 0.157 120.298 119.914 0.377 0.000 2.740 32 V HA 0.427 4.548 4.120 0.002 0.000 0.303 32 V C 0.281 176.585 176.094 0.349 0.000 1.054 32 V CA -0.164 62.318 62.300 0.302 0.000 1.106 32 V CB 0.477 32.430 31.823 0.218 0.000 0.957 32 V HN 0.280 nan 8.190 nan 0.000 0.486 33 T N 0.202 114.902 114.554 0.244 0.000 2.812 33 T HA 0.898 5.249 4.350 0.002 0.000 0.294 33 T C 0.110 174.898 174.700 0.145 0.000 1.159 33 T CA -0.163 62.039 62.100 0.171 0.000 1.008 33 T CB 1.315 70.230 68.868 0.079 0.000 1.289 33 T HN 2.651 nan 8.240 nan 0.000 0.514 34 G N 1.189 110.039 108.800 0.083 0.000 2.612 34 G HA2 0.085 4.047 3.960 0.002 0.000 0.686 34 G HA3 0.085 4.047 3.960 0.002 0.000 0.686 34 G C -2.019 172.940 174.900 0.098 0.000 1.274 34 G CA -0.292 44.868 45.100 0.099 0.000 0.849 34 G HN 0.748 nan 8.290 nan 0.000 0.595 35 P HA -0.108 nan 4.420 nan 0.000 0.226 35 P C 0.653 177.890 177.300 -0.106 0.000 1.146 35 P CA 1.441 64.530 63.100 -0.018 0.000 0.773 35 P CB -0.105 31.556 31.700 -0.065 0.000 0.772 36 H N -2.342 116.802 119.070 0.122 0.000 2.524 36 H HA 0.201 4.759 4.556 0.002 0.000 0.299 36 H C 1.211 176.562 175.328 0.038 0.000 1.074 36 H CA -0.428 55.701 56.048 0.135 0.000 1.115 36 H CB -0.751 29.162 29.762 0.252 0.000 1.522 36 H HN 0.036 nan 8.280 nan 0.000 0.543 37 F N 0.307 120.206 119.950 -0.084 0.000 2.075 37 F HA -0.212 4.317 4.527 0.003 0.000 0.297 37 F C 1.277 176.925 175.800 -0.253 0.000 1.113 37 F CA 1.486 59.336 58.000 -0.249 0.000 1.218 37 F CB -0.327 38.368 39.000 -0.507 0.000 0.984 37 F HN 0.108 nan 8.300 nan 0.000 0.472 38 F N 0.447 120.374 119.950 -0.037 0.000 2.126 38 F HA -0.184 4.345 4.527 0.003 0.000 0.299 38 F C 2.909 178.587 175.800 -0.203 0.000 1.096 38 F CA 1.815 59.740 58.000 -0.124 0.000 1.255 38 F CB -1.626 37.407 39.000 0.055 0.000 0.997 38 F HN 0.102 nan 8.300 nan 0.000 0.479 39 T N -0.127 114.430 114.554 0.006 0.000 2.643 39 T HA -0.147 4.204 4.350 0.002 0.000 0.264 39 T C 2.048 176.526 174.700 -0.369 0.000 1.045 39 T CA 1.415 63.453 62.100 -0.103 0.000 1.155 39 T CB -0.374 68.511 68.868 0.028 0.000 0.863 39 T HN -0.025 nan 8.240 nan 0.000 0.420 40 L N 0.762 121.676 121.223 -0.515 0.000 2.017 40 L HA 0.048 4.389 4.340 0.002 0.000 0.208 40 L C 2.392 178.649 176.870 -1.021 0.000 1.073 40 L CA 2.045 56.267 54.840 -1.031 0.000 0.745 40 L CB -1.675 39.827 42.059 -0.928 0.000 0.894 40 L HN 0.533 nan 8.230 nan 0.000 0.432 41 H N -0.088 118.508 119.070 -0.790 0.000 2.289 41 H HA -0.174 4.383 4.556 0.002 0.000 0.294 41 H C 2.144 177.336 175.328 -0.227 0.000 1.095 41 H CA 2.135 57.820 56.048 -0.605 0.000 1.256 41 H CB 0.230 29.311 29.762 -1.135 0.000 1.359 41 H HN 0.259 nan 8.280 nan 0.000 0.487 42 E N 0.203 120.233 120.200 -0.283 0.000 2.047 42 E HA -0.132 4.219 4.350 0.002 0.000 0.191 42 E C 2.319 178.696 176.600 -0.372 0.000 0.987 42 E CA 0.860 57.115 56.400 -0.241 0.000 0.799 42 E CB -0.146 29.470 29.700 -0.140 0.000 0.752 42 E HN 0.252 nan 8.360 nan 0.000 0.449 43 K N 0.398 120.476 120.400 -0.537 0.000 2.032 43 K HA -0.127 4.195 4.320 0.002 0.000 0.209 43 K C 1.862 177.934 176.600 -0.881 0.000 1.048 43 K CA 1.016 56.828 56.287 -0.793 0.000 0.927 43 K CB -0.525 31.433 32.500 -0.904 0.000 0.712 43 K HN 0.039 nan 8.250 nan 0.000 0.441 44 F N 1.354 120.975 119.950 -0.548 0.000 2.269 44 F HA -0.067 4.462 4.527 0.002 0.000 0.301 44 F C 2.261 177.867 175.800 -0.323 0.000 1.082 44 F CA 0.864 58.673 58.000 -0.319 0.000 1.360 44 F CB -0.676 38.270 39.000 -0.091 0.000 1.041 44 F HN 0.202 nan 8.300 nan 0.000 0.512 45 E N 0.545 120.586 120.200 -0.264 0.000 2.072 45 E HA -0.157 4.195 4.350 0.002 0.000 0.191 45 E C 2.040 178.349 176.600 -0.485 0.000 0.985 45 E CA 0.895 57.026 56.400 -0.448 0.000 0.801 45 E CB 0.090 29.506 29.700 -0.474 0.000 0.750 45 E HN 0.298 nan 8.360 nan 0.000 0.452 46 E N 0.143 120.113 120.200 -0.383 0.000 2.077 46 E HA -0.155 4.196 4.350 0.002 0.000 0.193 46 E C 2.008 178.550 176.600 -0.098 0.000 0.989 46 E CA 0.623 56.851 56.400 -0.288 0.000 0.800 46 E CB -0.458 29.076 29.700 -0.277 0.000 0.746 46 E HN 0.268 nan 8.360 nan 0.000 0.452 47 F N 0.757 120.622 119.950 -0.141 0.000 2.126 47 F HA -0.204 4.325 4.527 0.002 0.000 0.299 47 F C 2.501 178.296 175.800 -0.007 0.000 1.096 47 F CA 0.847 58.820 58.000 -0.045 0.000 1.255 47 F CB -1.624 37.403 39.000 0.045 0.000 0.997 47 F HN 0.172 nan 8.300 nan 0.000 0.479 48 Y N 0.559 120.887 120.300 0.046 0.000 2.293 48 Y HA -0.082 4.470 4.550 0.005 0.000 0.291 48 Y C 1.800 177.750 175.900 0.083 0.000 1.137 48 Y CA 1.199 59.261 58.100 -0.064 0.000 1.202 48 Y CB -1.784 36.357 38.460 -0.531 0.000 0.990 48 Y HN 0.121 nan 8.280 nan 0.000 0.537 49 N N 0.222 118.572 118.700 -0.584 0.000 2.120 49 N HA -0.199 4.542 4.740 0.002 0.000 0.188 49 N C 1.890 177.370 175.510 -0.050 0.000 1.024 49 N CA 1.022 53.820 53.050 -0.420 0.000 0.852 49 N CB -0.191 38.021 38.487 -0.459 0.000 1.003 49 N HN 0.394 nan 8.380 nan 0.000 0.424 50 E N 1.318 121.520 120.200 0.003 0.000 2.072 50 E HA -0.113 4.238 4.350 0.002 0.000 0.191 50 E C 1.923 178.554 176.600 0.052 0.000 0.985 50 E CA 0.726 57.150 56.400 0.040 0.000 0.801 50 E CB -0.050 29.682 29.700 0.054 0.000 0.750 50 E HN 0.318 nan 8.360 nan 0.000 0.452 51 A N 0.779 123.683 122.820 0.139 0.000 1.908 51 A HA -0.147 4.175 4.320 0.002 0.000 0.218 51 A C 2.467 180.173 177.584 0.203 0.000 1.181 51 A CA 2.087 54.244 52.037 0.200 0.000 0.627 51 A CB -1.181 18.080 19.000 0.434 0.000 0.818 51 A HN 0.401 nan 8.150 nan 0.000 0.445 52 G N -0.632 108.341 108.800 0.290 0.000 2.418 52 G HA2 -0.198 3.764 3.960 0.002 0.000 0.217 52 G HA3 -0.198 3.764 3.960 0.002 0.000 0.217 52 G C 1.757 176.681 174.900 0.039 0.000 1.158 52 G CA 2.097 47.283 45.100 0.144 0.000 0.771 52 G HN 0.703 nan 8.290 nan 0.000 0.545 53 T N -2.054 112.524 114.554 0.040 0.000 2.821 53 T HA -0.153 4.198 4.350 0.002 0.000 0.267 53 T C 2.159 176.797 174.700 -0.104 0.000 1.046 53 T CA 1.192 63.279 62.100 -0.021 0.000 1.139 53 T CB -0.490 68.374 68.868 -0.006 0.000 0.871 53 T HN 0.208 nan 8.240 nan 0.000 0.454 54 Y N 2.605 122.751 120.300 -0.256 0.000 2.224 54 Y HA 0.029 4.579 4.550 0.001 0.000 0.289 54 Y C 2.369 178.117 175.900 -0.253 0.000 1.146 54 Y CA 0.922 58.769 58.100 -0.423 0.000 1.182 54 Y CB -0.543 37.334 38.460 -0.972 0.000 0.983 54 Y HN 0.428 nan 8.280 nan 0.000 0.524 55 I N -2.280 118.261 120.570 -0.049 0.000 2.226 55 I HA -0.232 3.939 4.170 0.002 0.000 0.245 55 I C 2.044 178.131 176.117 -0.051 0.000 1.100 55 I CA 2.310 63.610 61.300 -0.001 0.000 1.374 55 I CB -0.541 37.449 38.000 -0.016 0.000 1.057 55 I HN 0.015 nan 8.210 nan 0.000 0.413 56 D N 1.055 121.408 120.400 -0.080 0.000 2.144 56 D HA -0.173 4.468 4.640 0.002 0.000 0.200 56 D C 2.169 178.403 176.300 -0.109 0.000 0.978 56 D CA 1.163 55.119 54.000 -0.073 0.000 0.833 56 D CB 0.073 40.835 40.800 -0.063 0.000 0.961 56 D HN 0.375 nan 8.370 nan 0.000 0.470 57 E N 0.341 120.423 120.200 -0.197 0.000 2.031 57 E HA -0.135 4.216 4.350 0.002 0.000 0.193 57 E C 2.334 178.811 176.600 -0.205 0.000 0.994 57 E CA 0.438 56.688 56.400 -0.249 0.000 0.800 57 E CB -0.518 28.911 29.700 -0.451 0.000 0.752 57 E HN 0.323 nan 8.360 nan 0.000 0.447 58 L N 0.681 121.774 121.223 -0.217 0.000 2.012 58 L HA -0.119 4.222 4.340 0.002 0.000 0.210 58 L C 2.446 179.303 176.870 -0.021 0.000 1.073 58 L CA 1.748 56.538 54.840 -0.085 0.000 0.748 58 L CB -1.587 40.493 42.059 0.035 0.000 0.891 58 L HN 0.075 nan 8.230 nan 0.000 0.431 59 A N -0.351 122.464 122.820 -0.009 0.000 1.902 59 A HA -0.208 4.113 4.320 0.002 0.000 0.217 59 A C 2.161 179.743 177.584 -0.003 0.000 1.181 59 A CA 1.503 53.550 52.037 0.016 0.000 0.623 59 A CB -0.454 18.564 19.000 0.030 0.000 0.818 59 A HN 0.481 nan 8.150 nan 0.000 0.443 60 E N -0.980 119.203 120.200 -0.028 0.000 2.274 60 E HA -0.107 4.244 4.350 0.002 0.000 0.194 60 E C 2.123 178.706 176.600 -0.028 0.000 0.996 60 E CA 0.290 56.672 56.400 -0.029 0.000 0.840 60 E CB -0.001 29.674 29.700 -0.042 0.000 0.772 60 E HN 0.283 nan 8.360 nan 0.000 0.491 61 R N 0.522 121.001 120.500 -0.035 0.000 2.093 61 R HA 0.005 4.346 4.340 0.002 0.000 0.224 61 R C 2.301 178.597 176.300 -0.008 0.000 1.101 61 R CA 0.489 56.573 56.100 -0.027 0.000 0.979 61 R CB -0.528 29.750 30.300 -0.036 0.000 0.877 61 R HN 0.306 nan 8.270 nan 0.000 0.441 62 I N 0.546 121.118 120.570 0.002 0.000 2.315 62 I HA -0.223 3.949 4.170 0.002 0.000 0.248 62 I C 1.373 177.495 176.117 0.008 0.000 1.117 62 I CA 1.086 62.394 61.300 0.013 0.000 1.404 62 I CB 0.097 38.114 38.000 0.028 0.000 1.071 62 I HN 0.009 nan 8.210 nan 0.000 0.419 63 L N 1.273 122.499 121.223 0.004 0.000 2.056 63 L HA -0.128 4.213 4.340 0.002 0.000 0.207 63 L C 2.948 179.817 176.870 -0.001 0.000 1.078 63 L CA 2.036 56.877 54.840 0.002 0.000 0.749 63 L CB -2.138 39.920 42.059 -0.001 0.000 0.901 63 L HN 0.353 nan 8.230 nan 0.000 0.433 64 A N 0.554 123.371 122.820 -0.006 0.000 1.978 64 A HA -0.163 4.159 4.320 0.002 0.000 0.220 64 A C 1.768 179.350 177.584 -0.004 0.000 1.170 64 A CA 1.603 53.636 52.037 -0.007 0.000 0.636 64 A CB -0.648 18.345 19.000 -0.013 0.000 0.810 64 A HN 0.464 nan 8.150 nan 0.000 0.448 65 L N -2.604 118.619 121.223 -0.001 0.000 2.728 65 L HA 0.355 4.697 4.340 0.002 0.000 0.235 65 L C 0.759 177.631 176.870 0.003 0.000 1.197 65 L CA 0.734 55.575 54.840 0.002 0.000 0.992 65 L CB -0.464 41.598 42.059 0.004 0.000 1.263 65 L HN 0.460 nan 8.230 nan 0.000 0.484 66 E N 0.129 120.331 120.200 0.003 0.000 2.868 66 E HA -0.166 4.186 4.350 0.002 0.000 0.278 66 E C 0.222 176.826 176.600 0.006 0.000 1.009 66 E CA 0.667 57.069 56.400 0.003 0.000 0.856 66 E CB -1.186 28.515 29.700 0.003 0.000 1.428 66 E HN 0.680 nan 8.360 nan 0.000 0.423 67 G N 0.460 109.265 108.800 0.009 0.000 2.521 67 G HA2 0.552 4.514 3.960 0.002 0.000 0.323 67 G HA3 0.552 4.514 3.960 0.002 0.000 0.323 67 G C -0.578 174.330 174.900 0.014 0.000 1.211 67 G CA -0.700 44.407 45.100 0.012 0.000 0.979 67 G HN 0.039 nan 8.290 nan 0.000 0.490 68 K N 2.001 122.411 120.400 0.017 0.000 2.316 68 K HA 0.335 4.657 4.320 0.002 0.000 0.267 68 K C -2.576 174.042 176.600 0.030 0.000 1.025 68 K CA -1.840 54.457 56.287 0.018 0.000 0.896 68 K CB 2.139 34.646 32.500 0.012 0.000 1.124 68 K HN 0.311 nan 8.250 nan 0.000 0.451 69 P HA 0.187 nan 4.420 nan 0.000 0.279 69 P C 0.012 177.358 177.300 0.076 0.000 1.239 69 P CA -0.483 62.656 63.100 0.065 0.000 0.789 69 P CB 0.885 32.625 31.700 0.066 0.000 0.933 70 L N 2.271 123.565 121.223 0.118 0.000 2.499 70 L HA 0.167 4.508 4.340 0.002 0.000 0.273 70 L C 1.227 178.150 176.870 0.089 0.000 1.195 70 L CA 0.227 55.122 54.840 0.092 0.000 0.882 70 L CB 0.039 42.207 42.059 0.181 0.000 1.133 70 L HN 0.510 nan 8.230 nan 0.000 0.483 71 A N 2.210 124.968 122.820 -0.103 0.000 2.663 71 A HA 0.413 4.735 4.320 0.002 0.000 0.273 71 A C 0.088 177.513 177.584 -0.265 0.000 0.932 71 A CA -0.116 51.859 52.037 -0.104 0.000 1.055 71 A CB 0.316 19.312 19.000 -0.006 0.000 1.206 71 A HN 0.682 nan 8.150 nan 0.000 0.485 72 T N -4.477 109.731 114.554 -0.578 0.000 2.916 72 T HA 0.500 4.851 4.350 0.002 0.000 0.305 72 T C 0.851 175.136 174.700 -0.692 0.000 1.119 72 T CA -0.472 61.363 62.100 -0.442 0.000 1.008 72 T CB 1.357 70.079 68.868 -0.244 0.000 1.129 72 T HN 0.040 nan 8.240 nan 0.000 0.480 73 M N 1.003 120.422 119.600 -0.301 0.000 2.159 73 M HA 0.023 4.504 4.480 0.002 0.000 0.263 73 M C 2.380 178.629 176.300 -0.085 0.000 1.063 73 M CA 1.546 56.790 55.300 -0.093 0.000 1.110 73 M CB -0.254 32.363 32.600 0.029 0.000 1.374 73 M HN 0.841 nan 8.290 nan 0.000 0.411 74 K N -0.103 120.232 120.400 -0.108 0.000 2.103 74 K HA -0.194 4.127 4.320 0.002 0.000 0.207 74 K C 1.662 178.217 176.600 -0.074 0.000 1.048 74 K CA 1.347 57.594 56.287 -0.066 0.000 0.930 74 K CB 0.096 32.559 32.500 -0.062 0.000 0.716 74 K HN 0.255 nan 8.250 nan 0.000 0.444 75 E N -0.301 119.803 120.200 -0.161 0.000 2.158 75 E HA -0.134 4.218 4.350 0.002 0.000 0.191 75 E C 1.983 178.576 176.600 -0.012 0.000 0.982 75 E CA 0.912 57.239 56.400 -0.121 0.000 0.823 75 E CB -0.170 29.420 29.700 -0.184 0.000 0.766 75 E HN 0.381 nan 8.360 nan 0.000 0.468 76 Y N 0.870 121.174 120.300 0.007 0.000 2.181 76 Y HA -0.094 4.457 4.550 0.003 0.000 0.288 76 Y C 2.430 178.328 175.900 -0.003 0.000 1.146 76 Y CA 0.490 58.594 58.100 0.006 0.000 1.164 76 Y CB -0.908 37.561 38.460 0.015 0.000 0.982 76 Y HN -0.020 nan 8.280 nan 0.000 0.515 77 L N -0.925 120.388 121.223 0.151 0.000 2.141 77 L HA -0.162 4.180 4.340 0.002 0.000 0.209 77 L C 2.426 179.323 176.870 0.045 0.000 1.094 77 L CA 1.134 56.021 54.840 0.077 0.000 0.763 77 L CB -0.583 41.507 42.059 0.052 0.000 0.908 77 L HN 0.176 nan 8.230 nan 0.000 0.437 78 A N -0.949 121.893 122.820 0.037 0.000 2.169 78 A HA -0.067 4.255 4.320 0.002 0.000 0.212 78 A C 2.166 179.765 177.584 0.026 0.000 1.153 78 A CA 1.434 53.484 52.037 0.021 0.000 0.756 78 A CB -0.451 18.553 19.000 0.007 0.000 0.813 78 A HN 0.495 nan 8.150 nan 0.000 0.471 79 T N -2.976 111.606 114.554 0.047 0.000 3.026 79 T HA 0.132 4.483 4.350 0.002 0.000 0.245 79 T C 1.180 175.894 174.700 0.024 0.000 1.004 79 T CA 0.647 62.773 62.100 0.043 0.000 1.069 79 T CB -0.842 68.070 68.868 0.073 0.000 1.005 79 T HN 0.523 nan 8.240 nan 0.000 0.472 80 S N 2.278 117.994 115.700 0.027 0.000 2.573 80 S HA 0.279 4.751 4.470 0.002 0.000 0.277 80 S C 1.084 175.661 174.600 -0.039 0.000 1.346 80 S CA -0.053 58.133 58.200 -0.024 0.000 1.034 80 S CB 0.966 64.146 63.200 -0.035 0.000 0.879 80 S HN 0.595 nan 8.310 nan 0.000 0.528 81 S N 0.316 115.975 115.700 -0.070 0.000 2.540 81 S HA 0.226 4.698 4.470 0.002 0.000 0.218 81 S C 0.459 175.012 174.600 -0.077 0.000 0.977 81 S CA -0.103 58.059 58.200 -0.064 0.000 0.918 81 S CB -0.729 62.430 63.200 -0.067 0.000 0.806 81 S HN 1.153 nan 8.310 nan 0.000 0.496 82 V N 1.874 121.731 119.914 -0.096 0.000 2.407 82 V HA 0.498 4.619 4.120 0.002 0.000 0.278 82 V C -0.193 175.850 176.094 -0.084 0.000 1.037 82 V CA -1.364 60.871 62.300 -0.108 0.000 0.900 82 V CB 0.066 31.798 31.823 -0.152 0.000 0.983 82 V HN 0.508 nan 8.190 nan 0.000 0.459 83 N N 3.108 121.761 118.700 -0.078 0.000 2.530 83 N HA 0.268 5.009 4.740 0.002 0.000 0.273 83 N C -0.263 175.199 175.510 -0.079 0.000 1.173 83 N CA -0.765 52.249 53.050 -0.060 0.000 0.967 83 N CB 1.089 39.549 38.487 -0.045 0.000 1.109 83 N HN 0.803 nan 8.380 nan 0.000 0.453 84 E N 0.439 120.602 120.200 -0.062 0.000 2.374 84 E HA 0.120 4.471 4.350 0.002 0.000 0.260 84 E C 0.622 177.174 176.600 -0.079 0.000 1.101 84 E CA -0.703 55.650 56.400 -0.079 0.000 0.907 84 E CB 0.633 30.308 29.700 -0.041 0.000 1.014 84 E HN 0.702 nan 8.360 nan 0.000 0.427 85 G N 0.225 108.948 108.800 -0.127 0.000 2.491 85 G HA2 -0.034 3.928 3.960 0.002 0.000 0.238 85 G HA3 -0.034 3.928 3.960 0.002 0.000 0.238 85 G C 0.501 175.405 174.900 0.007 0.000 1.277 85 G CA -0.194 44.870 45.100 -0.061 0.000 0.851 85 G HN 0.430 nan 8.290 nan 0.000 0.573 86 T N 0.075 114.656 114.554 0.045 0.000 3.044 86 T HA 0.114 4.466 4.350 0.002 0.000 0.250 86 T C 1.503 176.160 174.700 -0.071 0.000 1.081 86 T CA 1.245 63.339 62.100 -0.009 0.000 1.040 86 T CB -0.495 68.371 68.868 -0.005 0.000 0.962 86 T HN 1.722 nan 8.240 nan 0.000 0.506 87 S N 1.395 117.048 115.700 -0.079 0.000 3.386 87 S HA -0.209 4.263 4.470 0.002 0.000 0.403 87 S C 0.355 174.774 174.600 -0.301 0.000 0.893 87 S CA 1.298 59.287 58.200 -0.351 0.000 1.336 87 S CB -1.813 60.938 63.200 -0.748 0.000 0.925 87 S HN 0.746 nan 8.310 nan 0.000 0.589 88 K N 0.175 120.483 120.400 -0.152 0.000 2.195 88 K HA -0.022 4.300 4.320 0.002 0.000 0.153 88 K C 0.114 176.681 176.600 -0.056 0.000 1.989 88 K CA 0.301 56.533 56.287 -0.091 0.000 1.067 88 K CB 0.052 32.512 32.500 -0.067 0.000 1.964 88 K HN 0.744 nan 8.250 nan 0.000 0.482 89 E N 2.051 122.208 120.200 -0.072 0.000 2.392 89 E HA 0.133 4.484 4.350 0.002 0.000 0.259 89 E C -0.097 176.456 176.600 -0.078 0.000 1.108 89 E CA -0.076 56.271 56.400 -0.087 0.000 0.916 89 E CB 1.193 30.805 29.700 -0.146 0.000 0.989 89 E HN 0.262 nan 8.360 nan 0.000 0.432 90 S N 0.416 116.084 115.700 -0.054 0.000 2.634 90 S HA 0.386 4.858 4.470 0.002 0.000 0.261 90 S C 1.247 175.830 174.600 -0.030 0.000 1.271 90 S CA -0.235 57.955 58.200 -0.016 0.000 0.985 90 S CB 1.069 64.271 63.200 0.004 0.000 0.968 90 S HN 0.732 nan 8.310 nan 0.000 0.568 91 A N 0.186 123.026 122.820 0.032 0.000 1.940 91 A HA -0.141 4.181 4.320 0.002 0.000 0.219 91 A C 2.162 179.778 177.584 0.054 0.000 1.176 91 A CA 1.791 53.867 52.037 0.064 0.000 0.631 91 A CB -1.235 17.839 19.000 0.124 0.000 0.814 91 A HN 1.000 nan 8.150 nan 0.000 0.446 92 E N -0.156 120.077 120.200 0.054 0.000 2.051 92 E HA -0.231 4.120 4.350 0.002 0.000 0.192 92 E C 1.761 178.368 176.600 0.011 0.000 0.991 92 E CA 1.366 57.802 56.400 0.059 0.000 0.799 92 E CB -0.185 29.538 29.700 0.038 0.000 0.748 92 E HN 0.638 nan 8.360 nan 0.000 0.449 93 E N 0.298 120.475 120.200 -0.037 0.000 2.077 93 E HA -0.193 4.158 4.350 0.002 0.000 0.193 93 E C 2.222 178.731 176.600 -0.151 0.000 0.989 93 E CA 1.168 57.523 56.400 -0.075 0.000 0.800 93 E CB -0.283 29.364 29.700 -0.089 0.000 0.746 93 E HN 0.463 nan 8.360 nan 0.000 0.452 94 M N 0.697 120.126 119.600 -0.285 0.000 2.086 94 M HA -0.165 4.316 4.480 0.002 0.000 0.261 94 M C 2.640 178.838 176.300 -0.169 0.000 1.067 94 M CA 1.596 56.554 55.300 -0.569 0.000 1.116 94 M CB -0.539 31.608 32.600 -0.754 0.000 1.348 94 M HN 0.077 nan 8.290 nan 0.000 0.407 95 V N -1.703 118.210 119.914 -0.002 0.000 2.295 95 V HA -0.224 3.898 4.120 0.002 0.000 0.246 95 V C 2.127 178.246 176.094 0.042 0.000 1.049 95 V CA 1.449 63.795 62.300 0.077 0.000 1.024 95 V CB -1.189 30.679 31.823 0.074 0.000 0.648 95 V HN 0.451 nan 8.190 nan 0.000 0.447 96 Q N 0.628 120.444 119.800 0.028 0.000 2.084 96 Q HA -0.148 4.194 4.340 0.002 0.000 0.202 96 Q C 2.438 178.436 176.000 -0.002 0.000 0.978 96 Q CA 2.418 58.234 55.803 0.023 0.000 0.844 96 Q CB -0.826 27.923 28.738 0.018 0.000 0.898 96 Q HN 0.754 nan 8.270 nan 0.000 0.426 97 T N 1.638 116.183 114.554 -0.015 0.000 2.746 97 T HA -0.114 4.238 4.350 0.002 0.000 0.267 97 T C 1.869 176.527 174.700 -0.070 0.000 1.039 97 T CA 0.785 62.879 62.100 -0.011 0.000 1.142 97 T CB -0.110 68.796 68.868 0.065 0.000 0.866 97 T HN 0.032 nan 8.240 nan 0.000 0.444 98 L N 0.804 121.966 121.223 -0.102 0.000 2.093 98 L HA 0.003 4.344 4.340 0.002 0.000 0.208 98 L C 2.591 179.289 176.870 -0.286 0.000 1.085 98 L CA 1.085 55.724 54.840 -0.334 0.000 0.755 98 L CB -1.062 40.809 42.059 -0.314 0.000 0.904 98 L HN 0.132 nan 8.230 nan 0.000 0.435 99 V N -0.200 119.678 119.914 -0.059 0.000 2.343 99 V HA -0.319 3.802 4.120 0.002 0.000 0.247 99 V C 2.124 178.230 176.094 0.020 0.000 1.051 99 V CA 2.027 64.354 62.300 0.046 0.000 1.036 99 V CB -0.769 31.095 31.823 0.067 0.000 0.654 99 V HN 0.554 nan 8.190 nan 0.000 0.451 100 N N -0.099 118.589 118.700 -0.020 0.000 2.084 100 N HA -0.183 4.559 4.740 0.002 0.000 0.190 100 N C 1.531 177.013 175.510 -0.047 0.000 1.030 100 N CA 1.429 54.466 53.050 -0.022 0.000 0.849 100 N CB -0.170 38.302 38.487 -0.025 0.000 1.012 100 N HN 0.480 nan 8.380 nan 0.000 0.423 101 D N 0.271 120.600 120.400 -0.119 0.000 2.097 101 D HA -0.132 4.510 4.640 0.002 0.000 0.195 101 D C 1.738 177.996 176.300 -0.070 0.000 0.989 101 D CA 1.119 55.026 54.000 -0.156 0.000 0.827 101 D CB -0.359 40.270 40.800 -0.286 0.000 0.966 101 D HN 0.281 nan 8.370 nan 0.000 0.456 102 Y N 1.560 121.811 120.300 -0.081 0.000 2.181 102 Y HA -0.107 4.445 4.550 0.003 0.000 0.288 102 Y C 2.794 178.652 175.900 -0.069 0.000 1.146 102 Y CA 0.357 58.408 58.100 -0.081 0.000 1.164 102 Y CB -0.888 37.525 38.460 -0.078 0.000 0.982 102 Y HN -0.108 nan 8.280 nan 0.000 0.515 103 S N -0.185 115.584 115.700 0.114 0.000 2.370 103 S HA -0.232 4.239 4.470 0.002 0.000 0.226 103 S C 2.351 176.966 174.600 0.024 0.000 1.033 103 S CA 1.161 59.392 58.200 0.052 0.000 1.011 103 S CB -0.632 62.593 63.200 0.042 0.000 0.852 103 S HN 0.510 nan 8.310 nan 0.000 0.457 104 A N 1.325 124.149 122.820 0.006 0.000 1.898 104 A HA 0.024 4.345 4.320 0.002 0.000 0.216 104 A C 2.094 179.663 177.584 -0.024 0.000 1.181 104 A CA 1.067 53.095 52.037 -0.015 0.000 0.620 104 A CB -0.681 18.296 19.000 -0.039 0.000 0.819 104 A HN 0.460 nan 8.150 nan 0.000 0.442 105 L N -0.332 120.871 121.223 -0.033 0.000 2.083 105 L HA -0.166 4.176 4.340 0.002 0.000 0.209 105 L C 2.399 179.272 176.870 0.004 0.000 1.083 105 L CA 0.651 55.451 54.840 -0.066 0.000 0.752 105 L CB -0.579 41.425 42.059 -0.091 0.000 0.899 105 L HN 0.301 nan 8.230 nan 0.000 0.433 106 I N -0.107 120.475 120.570 0.020 0.000 2.208 106 I HA -0.275 3.897 4.170 0.002 0.000 0.245 106 I C 2.711 178.896 176.117 0.113 0.000 1.097 106 I CA 1.512 62.832 61.300 0.033 0.000 1.363 106 I CB -0.957 37.001 38.000 -0.069 0.000 1.051 106 I HN 0.414 nan 8.210 nan 0.000 0.413 107 Q N 0.412 120.249 119.800 0.061 0.000 2.124 107 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 107 Q C 2.043 178.072 176.000 0.048 0.000 0.977 107 Q CA 1.105 56.942 55.803 0.058 0.000 0.850 107 Q CB -0.097 28.659 28.738 0.030 0.000 0.901 107 Q HN 0.584 nan 8.270 nan 0.000 0.429 108 E N 0.212 120.428 120.200 0.027 0.000 2.072 108 E HA -0.115 4.237 4.350 0.002 0.000 0.191 108 E C 2.081 178.709 176.600 0.046 0.000 0.985 108 E CA 0.450 56.856 56.400 0.011 0.000 0.801 108 E CB 0.003 29.680 29.700 -0.039 0.000 0.750 108 E HN 0.210 nan 8.360 nan 0.000 0.452 109 L N 1.618 122.897 121.223 0.093 0.000 2.046 109 L HA -0.155 4.187 4.340 0.002 0.000 0.208 109 L C 2.238 179.162 176.870 0.091 0.000 1.077 109 L CA 1.583 56.509 54.840 0.143 0.000 0.747 109 L CB -1.013 41.201 42.059 0.258 0.000 0.896 109 L HN 0.086 nan 8.230 nan 0.000 0.432 110 K N -0.184 120.272 120.400 0.094 0.000 2.032 110 K HA -0.208 4.113 4.320 0.002 0.000 0.209 110 K C 1.942 178.547 176.600 0.009 0.000 1.048 110 K CA 1.673 57.969 56.287 0.016 0.000 0.927 110 K CB -0.073 32.457 32.500 0.050 0.000 0.712 110 K HN 0.442 nan 8.250 nan 0.000 0.441 111 E N -0.278 119.937 120.200 0.024 0.000 2.072 111 E HA -0.130 4.221 4.350 0.002 0.000 0.191 111 E C 2.207 178.818 176.600 0.017 0.000 0.985 111 E CA 1.001 57.411 56.400 0.016 0.000 0.801 111 E CB -0.195 29.514 29.700 0.016 0.000 0.750 111 E HN 0.445 nan 8.360 nan 0.000 0.452 112 G N 1.161 109.978 108.800 0.030 0.000 2.442 112 G HA2 -0.260 3.702 3.960 0.002 0.000 0.219 112 G HA3 -0.260 3.702 3.960 0.002 0.000 0.219 112 G C 1.555 176.473 174.900 0.030 0.000 1.141 112 G CA 0.643 45.765 45.100 0.038 0.000 0.763 112 G HN 0.100 nan 8.290 nan 0.000 0.554 113 M N 0.284 119.895 119.600 0.018 0.000 2.319 113 M HA 0.029 4.510 4.480 0.002 0.000 0.265 113 M C 2.402 178.698 176.300 -0.006 0.000 1.068 113 M CA 0.772 56.072 55.300 -0.001 0.000 1.118 113 M CB -0.068 32.511 32.600 -0.036 0.000 1.395 113 M HN 0.202 nan 8.290 nan 0.000 0.435 114 E N 0.068 120.266 120.200 -0.005 0.000 2.028 114 E HA -0.138 4.213 4.350 0.002 0.000 0.191 114 E C 2.183 178.784 176.600 0.001 0.000 0.988 114 E CA 1.348 57.745 56.400 -0.005 0.000 0.799 114 E CB -0.581 29.118 29.700 -0.002 0.000 0.755 114 E HN 0.330 nan 8.360 nan 0.000 0.447 115 V N 2.060 121.978 119.914 0.007 0.000 2.287 115 V HA -0.272 3.849 4.120 0.002 0.000 0.248 115 V C 2.546 178.645 176.094 0.009 0.000 1.053 115 V CA 1.993 64.298 62.300 0.009 0.000 1.027 115 V CB -0.955 30.877 31.823 0.014 0.000 0.646 115 V HN 0.276 nan 8.190 nan 0.000 0.447 116 A N 0.451 123.278 122.820 0.011 0.000 1.902 116 A HA -0.089 4.233 4.320 0.002 0.000 0.217 116 A C 2.423 180.009 177.584 0.004 0.000 1.181 116 A CA 1.960 54.003 52.037 0.010 0.000 0.623 116 A CB -1.230 17.779 19.000 0.014 0.000 0.818 116 A HN 0.538 nan 8.150 nan 0.000 0.443 117 G N -0.266 108.534 108.800 0.000 0.000 2.418 117 G HA2 -0.196 3.766 3.960 0.002 0.000 0.217 117 G HA3 -0.196 3.766 3.960 0.002 0.000 0.217 117 G C 1.306 176.205 174.900 -0.002 0.000 1.158 117 G CA 0.865 45.963 45.100 -0.003 0.000 0.771 117 G HN 0.667 nan 8.290 nan 0.000 0.545 118 E N 0.538 120.738 120.200 -0.000 0.000 2.478 118 E HA 0.122 4.474 4.350 0.002 0.000 0.198 118 E C 2.248 178.849 176.600 0.001 0.000 1.046 118 E CA 0.470 56.870 56.400 0.000 0.000 0.870 118 E CB 0.092 29.793 29.700 0.001 0.000 0.818 118 E HN 0.452 nan 8.360 nan 0.000 0.527 119 A N 0.521 123.343 122.820 0.002 0.000 2.348 119 A HA 0.377 4.699 4.320 0.002 0.000 0.224 119 A C 1.563 179.148 177.584 0.002 0.000 1.227 119 A CA 0.480 52.519 52.037 0.003 0.000 0.885 119 A CB 0.116 19.119 19.000 0.005 0.000 0.933 119 A HN 0.240 nan 8.150 nan 0.000 0.506 120 G N 0.041 108.841 108.800 0.000 0.000 2.176 120 G HA2 -0.230 3.731 3.960 0.002 0.000 0.252 120 G HA3 -0.230 3.731 3.960 0.002 0.000 0.252 120 G C -0.178 174.721 174.900 -0.001 0.000 1.024 120 G CA 0.375 45.475 45.100 -0.001 0.000 0.755 120 G HN 0.500 nan 8.290 nan 0.000 0.507 121 D N 0.185 120.586 120.400 0.001 0.000 2.505 121 D HA 0.662 5.303 4.640 0.002 0.000 0.242 121 D C 1.449 177.749 176.300 -0.000 0.000 1.136 121 D CA 0.333 54.334 54.000 0.001 0.000 0.954 121 D CB 0.363 41.165 40.800 0.004 0.000 1.002 121 D HN 0.328 nan 8.370 nan 0.000 0.512 122 A N 2.257 125.076 122.820 -0.003 0.000 1.933 122 A HA -0.161 4.160 4.320 0.002 0.000 0.218 122 A C 2.152 179.734 177.584 -0.004 0.000 1.175 122 A CA 2.116 54.150 52.037 -0.004 0.000 0.628 122 A CB -0.687 18.310 19.000 -0.006 0.000 0.814 122 A HN 0.564 nan 8.150 nan 0.000 0.444 123 T N -1.339 113.212 114.554 -0.006 0.000 2.737 123 T HA -0.192 4.159 4.350 0.002 0.000 0.265 123 T C 2.151 176.847 174.700 -0.007 0.000 1.038 123 T CA 2.277 64.372 62.100 -0.009 0.000 1.144 123 T CB -0.998 67.862 68.868 -0.013 0.000 0.866 123 T HN 0.731 nan 8.240 nan 0.000 0.434 124 S N 2.461 118.160 115.700 -0.001 0.000 2.382 124 S HA 0.091 4.562 4.470 0.002 0.000 0.228 124 S C 2.504 177.115 174.600 0.018 0.000 1.027 124 S CA 1.014 59.219 58.200 0.007 0.000 0.991 124 S CB -1.082 62.127 63.200 0.014 0.000 0.823 124 S HN 0.806 nan 8.310 nan 0.000 0.469 125 A N 2.269 125.097 122.820 0.012 0.000 1.908 125 A HA -0.180 4.142 4.320 0.002 0.000 0.218 125 A C 2.130 179.722 177.584 0.013 0.000 1.181 125 A CA 1.791 53.835 52.037 0.012 0.000 0.627 125 A CB -1.121 17.879 19.000 -0.000 0.000 0.818 125 A HN 0.686 nan 8.150 nan 0.000 0.445 126 D N -0.754 119.650 120.400 0.006 0.000 2.144 126 D HA -0.178 4.464 4.640 0.002 0.000 0.200 126 D C 1.946 178.258 176.300 0.020 0.000 0.978 126 D CA 1.636 55.640 54.000 0.007 0.000 0.833 126 D CB -0.147 40.651 40.800 -0.002 0.000 0.961 126 D HN 0.508 nan 8.370 nan 0.000 0.470 127 M N -0.044 119.562 119.600 0.011 0.000 2.086 127 M HA -0.214 4.267 4.480 0.002 0.000 0.261 127 M C 1.936 178.288 176.300 0.087 0.000 1.067 127 M CA 1.195 56.495 55.300 0.000 0.000 1.116 127 M CB -0.022 32.547 32.600 -0.053 0.000 1.348 127 M HN -0.022 nan 8.290 nan 0.000 0.407 128 L N 0.467 121.758 121.223 0.113 0.000 2.083 128 L HA -0.180 4.161 4.340 0.002 0.000 0.209 128 L C 2.342 179.323 176.870 0.184 0.000 1.083 128 L CA 1.362 56.321 54.840 0.198 0.000 0.752 128 L CB -1.588 40.562 42.059 0.152 0.000 0.899 128 L HN 0.410 nan 8.230 nan 0.000 0.433 129 L N -0.111 121.171 121.223 0.099 0.000 2.017 129 L HA -0.146 4.195 4.340 0.002 0.000 0.208 129 L C 2.546 179.489 176.870 0.121 0.000 1.073 129 L CA 1.993 56.875 54.840 0.069 0.000 0.745 129 L CB -0.962 41.102 42.059 0.010 0.000 0.894 129 L HN 0.189 nan 8.230 nan 0.000 0.432 130 A N -0.542 122.344 122.820 0.109 0.000 1.948 130 A HA -0.255 4.067 4.320 0.002 0.000 0.220 130 A C 2.276 179.917 177.584 0.094 0.000 1.177 130 A CA 2.173 54.270 52.037 0.100 0.000 0.636 130 A CB -0.985 18.074 19.000 0.098 0.000 0.815 130 A HN 0.528 nan 8.150 nan 0.000 0.449 131 I N -1.130 119.535 120.570 0.159 0.000 2.286 131 I HA -0.168 4.003 4.170 0.002 0.000 0.245 131 I C 2.250 178.321 176.117 -0.076 0.000 1.104 131 I CA 1.923 63.139 61.300 -0.140 0.000 1.397 131 I CB -0.652 37.145 38.000 -0.339 0.000 1.072 131 I HN 0.577 nan 8.210 nan 0.000 0.417 132 H N 0.585 119.645 119.070 -0.018 0.000 2.319 132 H HA -0.199 4.358 4.556 0.002 0.000 0.297 132 H C 2.072 177.358 175.328 -0.070 0.000 1.097 132 H CA 2.557 58.593 56.048 -0.021 0.000 1.285 132 H CB -0.351 29.424 29.762 0.021 0.000 1.368 132 H HN 0.506 nan 8.280 nan 0.000 0.495 133 T N -1.411 113.196 114.554 0.088 0.000 2.720 133 T HA -0.183 4.168 4.350 0.002 0.000 0.268 133 T C 2.209 176.826 174.700 -0.139 0.000 1.037 133 T CA 2.536 64.642 62.100 0.010 0.000 1.144 133 T CB -1.122 67.768 68.868 0.037 0.000 0.864 133 T HN 0.546 nan 8.240 nan 0.000 0.444 134 T N 1.056 115.474 114.554 -0.226 0.000 2.812 134 T HA 0.138 4.489 4.350 0.002 0.000 0.264 134 T C 2.125 176.409 174.700 -0.694 0.000 1.042 134 T CA 0.762 62.606 62.100 -0.427 0.000 1.140 134 T CB -0.820 67.775 68.868 -0.454 0.000 0.870 134 T HN 0.377 nan 8.240 nan 0.000 0.445 135 L N 0.792 121.668 121.223 -0.579 0.000 2.083 135 L HA -0.054 4.288 4.340 0.002 0.000 0.209 135 L C 3.082 179.734 176.870 -0.363 0.000 1.083 135 L CA 1.613 56.098 54.840 -0.592 0.000 0.752 135 L CB -0.689 41.125 42.059 -0.409 0.000 0.899 135 L HN 0.380 nan 8.230 nan 0.000 0.433 136 E N -0.267 119.755 120.200 -0.296 0.000 2.150 136 E HA -0.203 4.148 4.350 0.002 0.000 0.193 136 E C 2.237 178.837 176.600 -0.000 0.000 0.985 136 E CA 0.784 57.093 56.400 -0.152 0.000 0.814 136 E CB 0.006 29.598 29.700 -0.181 0.000 0.752 136 E HN 0.513 nan 8.360 nan 0.000 0.466 137 Q N -0.015 119.761 119.800 -0.041 0.000 2.079 137 Q HA -0.127 4.214 4.340 0.002 0.000 0.200 137 Q C 2.068 178.169 176.000 0.169 0.000 0.974 137 Q CA 1.099 57.005 55.803 0.171 0.000 0.840 137 Q CB -0.338 28.448 28.738 0.080 0.000 0.898 137 Q HN 0.453 nan 8.270 nan 0.000 0.430 138 H N 0.347 119.367 119.070 -0.082 0.000 2.321 138 H HA -0.103 4.454 4.556 0.001 0.000 0.300 138 H C 2.286 177.600 175.328 -0.023 0.000 1.087 138 H CA 1.711 57.677 56.048 -0.138 0.000 1.319 138 H CB -0.882 28.569 29.762 -0.518 0.000 1.379 138 H HN 0.221 nan 8.280 nan 0.000 0.501 139 V N -0.959 119.042 119.914 0.145 0.000 2.332 139 V HA -0.213 3.909 4.120 0.002 0.000 0.248 139 V C 2.366 178.569 176.094 0.181 0.000 1.055 139 V CA 1.982 64.382 62.300 0.166 0.000 1.038 139 V CB -1.107 30.793 31.823 0.129 0.000 0.651 139 V HN 0.527 nan 8.190 nan 0.000 0.450 140 W N 1.432 122.775 121.300 0.073 0.000 2.354 140 W HA -0.113 4.547 4.660 0.001 0.000 0.315 140 W C 2.274 178.856 176.519 0.106 0.000 1.206 140 W CA 2.152 59.540 57.345 0.072 0.000 1.290 140 W CB -0.626 28.863 29.460 0.047 0.000 1.152 140 W HN 0.208 nan 8.180 nan 0.000 0.489 141 M N 0.283 119.451 119.600 -0.719 0.000 2.080 141 M HA -0.235 4.246 4.480 0.002 0.000 0.260 141 M C 2.109 178.273 176.300 -0.228 0.000 1.068 141 M CA 1.560 56.376 55.300 -0.807 0.000 1.109 141 M CB -1.005 31.198 32.600 -0.661 0.000 1.342 141 M HN 0.017 nan 8.290 nan 0.000 0.405 142 L N -0.489 120.706 121.223 -0.046 0.000 2.093 142 L HA -0.120 4.222 4.340 0.002 0.000 0.208 142 L C 2.496 179.439 176.870 0.122 0.000 1.085 142 L CA 1.600 56.479 54.840 0.065 0.000 0.755 142 L CB -1.413 40.723 42.059 0.127 0.000 0.904 142 L HN 0.300 nan 8.230 nan 0.000 0.435 143 S N 0.112 115.875 115.700 0.106 0.000 2.387 143 S HA -0.053 4.418 4.470 0.002 0.000 0.226 143 S C 2.184 176.859 174.600 0.126 0.000 1.026 143 S CA 0.969 59.244 58.200 0.125 0.000 0.972 143 S CB -0.057 63.227 63.200 0.139 0.000 0.814 143 S HN 0.480 nan 8.310 nan 0.000 0.477 144 A N 1.173 124.057 122.820 0.107 0.000 1.877 144 A HA -0.085 4.237 4.320 0.002 0.000 0.216 144 A C 1.863 179.505 177.584 0.096 0.000 1.186 144 A CA 1.390 53.492 52.037 0.107 0.000 0.620 144 A CB -0.950 18.085 19.000 0.058 0.000 0.822 144 A HN 0.487 nan 8.150 nan 0.000 0.443 145 F N 0.580 120.499 119.950 -0.052 0.000 2.120 145 F HA -0.152 4.376 4.527 0.003 0.000 0.300 145 F C 1.596 177.361 175.800 -0.059 0.000 1.095 145 F CA 1.752 59.714 58.000 -0.063 0.000 1.249 145 F CB -0.188 38.767 39.000 -0.075 0.000 0.995 145 F HN 0.121 nan 8.300 nan 0.000 0.480 146 L N 0.379 121.692 121.223 0.150 0.000 2.711 146 L HA -0.021 4.321 4.340 0.002 0.000 0.242 146 L C 0.820 177.677 176.870 -0.022 0.000 1.153 146 L CA 0.462 55.331 54.840 0.049 0.000 0.898 146 L CB -1.228 40.898 42.059 0.111 0.000 1.044 146 L HN 0.234 nan 8.230 nan 0.000 0.437 147 K N 0.000 120.376 120.400 -0.039 0.000 2.780 147 K HA 0.000 4.321 4.320 0.002 0.000 0.191 147 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 147 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543