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 2vhb_1_A DATA FIRST_RESID 2 DATA SEQUENCE LDQQTINIIK ATVPVLKEHG VTITTTFYKN LFAKHPEVRP LFXXXXXXXX DATA SEQUENCE EQPKALAMTV LAAAQNIENL PAILPAVKKI AVKHCQAGVA AAHYPIVGQE DATA SEQUENCE LLGAIKEVLG DAATDDILDA WGKAYGVIAD VFIQVEADLY AQAVE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.842 176.870 -0.046 0.000 1.165 2 L CA 0.000 54.810 54.840 -0.051 0.000 0.813 2 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 3 D N 1.441 121.816 120.400 -0.042 0.000 2.377 3 D HA 0.140 4.779 4.640 -0.001 0.000 0.245 3 D C 0.786 177.060 176.300 -0.043 0.000 1.196 3 D CA -0.320 53.658 54.000 -0.036 0.000 0.962 3 D CB 0.935 41.718 40.800 -0.028 0.000 1.127 3 D HN 0.463 nan 8.370 nan 0.000 0.471 4 Q N -0.337 119.441 119.800 -0.036 0.000 2.135 4 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 4 Q C 1.907 177.882 176.000 -0.042 0.000 0.981 4 Q CA 2.023 57.803 55.803 -0.037 0.000 0.856 4 Q CB -0.351 28.371 28.738 -0.028 0.000 0.902 4 Q HN 0.607 nan 8.270 nan 0.000 0.425 5 Q N -0.925 118.853 119.800 -0.036 0.000 2.124 5 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 5 Q C 1.767 177.736 176.000 -0.052 0.000 0.977 5 Q CA 2.251 58.034 55.803 -0.034 0.000 0.850 5 Q CB -0.559 28.165 28.738 -0.023 0.000 0.901 5 Q HN 0.444 nan 8.270 nan 0.000 0.429 6 T N 0.777 115.292 114.554 -0.065 0.000 2.674 6 T HA -0.087 4.263 4.350 -0.001 0.000 0.265 6 T C 1.732 176.348 174.700 -0.140 0.000 1.039 6 T CA 1.551 63.590 62.100 -0.103 0.000 1.150 6 T CB -0.285 68.525 68.868 -0.096 0.000 0.864 6 T HN 0.295 nan 8.240 nan 0.000 0.427 7 I N 1.576 122.078 120.570 -0.112 0.000 2.208 7 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 7 I C 2.252 178.307 176.117 -0.104 0.000 1.097 7 I CA 1.452 62.681 61.300 -0.119 0.000 1.363 7 I CB -0.665 37.285 38.000 -0.082 0.000 1.051 7 I HN 0.357 nan 8.210 nan 0.000 0.413 8 N N 1.076 119.734 118.700 -0.071 0.000 2.120 8 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 8 N C 1.994 177.477 175.510 -0.045 0.000 1.024 8 N CA 1.062 54.084 53.050 -0.046 0.000 0.852 8 N CB -0.089 38.380 38.487 -0.030 0.000 1.003 8 N HN 0.264 nan 8.380 nan 0.000 0.424 9 I N 1.022 121.554 120.570 -0.063 0.000 2.226 9 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 9 I C 1.882 177.958 176.117 -0.068 0.000 1.100 9 I CA 0.742 62.018 61.300 -0.040 0.000 1.374 9 I CB -0.141 37.830 38.000 -0.048 0.000 1.057 9 I HN 0.185 nan 8.210 nan 0.000 0.413 10 I N 0.890 121.322 120.570 -0.230 0.000 2.202 10 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 10 I C 2.432 178.496 176.117 -0.087 0.000 1.091 10 I CA 1.642 62.712 61.300 -0.383 0.000 1.368 10 I CB -1.188 36.445 38.000 -0.611 0.000 1.058 10 I HN 0.276 nan 8.210 nan 0.000 0.410 11 K N 1.091 121.452 120.400 -0.065 0.000 2.097 11 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 11 K C 2.152 178.780 176.600 0.047 0.000 1.049 11 K CA 1.559 57.846 56.287 0.001 0.000 0.933 11 K CB -0.207 32.285 32.500 -0.014 0.000 0.717 11 K HN 0.296 nan 8.250 nan 0.000 0.442 12 A N 1.530 124.378 122.820 0.047 0.000 1.929 12 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 12 A C 2.292 179.937 177.584 0.102 0.000 1.176 12 A CA 1.999 54.073 52.037 0.061 0.000 0.628 12 A CB -0.695 18.332 19.000 0.047 0.000 0.816 12 A HN 0.474 nan 8.150 nan 0.000 0.444 13 T N -2.687 111.975 114.554 0.181 0.000 3.051 13 T HA 0.042 4.392 4.350 -0.001 0.000 0.255 13 T C 1.607 176.468 174.700 0.268 0.000 1.085 13 T CA 0.941 63.185 62.100 0.239 0.000 1.109 13 T CB -0.592 68.477 68.868 0.335 0.000 0.921 13 T HN 0.166 nan 8.240 nan 0.000 0.488 14 V N 2.081 122.218 119.914 0.371 0.000 2.324 14 V HA -0.097 4.022 4.120 -0.001 0.000 0.250 14 V C -0.177 175.995 176.094 0.131 0.000 1.060 14 V CA 1.547 64.040 62.300 0.322 0.000 1.042 14 V CB -2.266 29.723 31.823 0.277 0.000 0.650 14 V HN 0.405 nan 8.190 nan 0.000 0.450 15 P HA -0.061 nan 4.420 nan 0.000 0.217 15 P C 1.928 179.240 177.300 0.019 0.000 1.150 15 P CA 1.228 64.360 63.100 0.054 0.000 0.832 15 P CB -0.178 31.550 31.700 0.046 0.000 0.787 16 V N -0.127 119.787 119.914 -0.001 0.000 2.295 16 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 16 V C 2.515 178.557 176.094 -0.088 0.000 1.049 16 V CA 1.658 63.913 62.300 -0.074 0.000 1.024 16 V CB -1.550 30.212 31.823 -0.102 0.000 0.648 16 V HN 0.039 nan 8.190 nan 0.000 0.447 17 L N -0.330 120.842 121.223 -0.085 0.000 2.012 17 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 17 L C 2.677 179.533 176.870 -0.023 0.000 1.073 17 L CA 1.882 56.655 54.840 -0.112 0.000 0.748 17 L CB -0.815 41.077 42.059 -0.278 0.000 0.891 17 L HN 0.312 nan 8.230 nan 0.000 0.431 18 K N 0.082 120.482 120.400 0.000 0.000 2.103 18 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 18 K C 2.012 178.644 176.600 0.052 0.000 1.048 18 K CA 1.420 57.724 56.287 0.028 0.000 0.930 18 K CB -0.137 32.387 32.500 0.040 0.000 0.716 18 K HN 0.370 nan 8.250 nan 0.000 0.444 19 E N -0.033 120.204 120.200 0.063 0.000 2.153 19 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 19 E C 1.316 178.041 176.600 0.208 0.000 0.988 19 E CA 0.834 57.298 56.400 0.106 0.000 0.811 19 E CB 0.031 29.784 29.700 0.088 0.000 0.746 19 E HN 0.453 nan 8.360 nan 0.000 0.466 20 H N -0.863 118.191 119.070 -0.026 0.000 2.536 20 H HA 0.067 4.622 4.556 -0.001 0.000 0.276 20 H C 1.803 177.113 175.328 -0.031 0.000 1.019 20 H CA -0.153 55.876 56.048 -0.031 0.000 1.159 20 H CB 0.364 30.098 29.762 -0.046 0.000 1.373 20 H HN 0.227 nan 8.280 nan 0.000 0.584 21 G N 0.815 109.649 108.800 0.057 0.000 2.624 21 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.221 21 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.221 21 G C 1.730 176.637 174.900 0.012 0.000 1.169 21 G CA 1.181 46.294 45.100 0.023 0.000 0.771 21 G HN 0.375 nan 8.290 nan 0.000 0.598 22 V N 0.576 120.488 119.914 -0.004 0.000 2.490 22 V HA -0.138 3.981 4.120 -0.001 0.000 0.250 22 V C 2.999 179.088 176.094 -0.008 0.000 1.061 22 V CA 2.903 65.201 62.300 -0.002 0.000 1.064 22 V CB -0.575 31.239 31.823 -0.015 0.000 0.670 22 V HN 0.466 nan 8.190 nan 0.000 0.461 23 T N 0.245 114.772 114.554 -0.046 0.000 2.770 23 T HA -0.022 4.327 4.350 -0.001 0.000 0.263 23 T C 1.760 176.457 174.700 -0.005 0.000 1.039 23 T CA 1.809 63.880 62.100 -0.049 0.000 1.142 23 T CB -0.209 68.586 68.868 -0.122 0.000 0.868 23 T HN 0.433 nan 8.240 nan 0.000 0.435 24 I N 1.249 121.818 120.570 -0.002 0.000 2.163 24 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 24 I C 2.740 178.892 176.117 0.058 0.000 1.085 24 I CA 1.169 62.470 61.300 0.001 0.000 1.347 24 I CB -0.658 37.315 38.000 -0.045 0.000 1.044 24 I HN 0.249 nan 8.210 nan 0.000 0.408 25 T N 0.128 114.728 114.554 0.077 0.000 2.622 25 T HA -0.217 4.132 4.350 -0.001 0.000 0.266 25 T C 1.966 176.830 174.700 0.272 0.000 1.047 25 T CA 2.426 64.637 62.100 0.186 0.000 1.159 25 T CB -0.602 68.367 68.868 0.169 0.000 0.863 25 T HN 0.576 nan 8.240 nan 0.000 0.422 26 T N 0.188 114.836 114.554 0.158 0.000 2.788 26 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 26 T C 2.100 176.852 174.700 0.086 0.000 1.044 26 T CA 1.705 63.880 62.100 0.125 0.000 1.139 26 T CB -1.018 67.882 68.868 0.053 0.000 0.867 26 T HN 0.290 nan 8.240 nan 0.000 0.454 27 T N 1.456 116.045 114.554 0.058 0.000 2.777 27 T HA 0.071 4.420 4.350 -0.001 0.000 0.266 27 T C 1.310 176.000 174.700 -0.016 0.000 1.040 27 T CA 1.130 63.239 62.100 0.015 0.000 1.141 27 T CB -0.570 68.304 68.868 0.010 0.000 0.868 27 T HN 0.449 nan 8.240 nan 0.000 0.444 28 F N 1.152 121.035 119.950 -0.112 0.000 2.069 28 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 28 F C 1.943 177.550 175.800 -0.323 0.000 1.113 28 F CA 1.223 59.080 58.000 -0.239 0.000 1.214 28 F CB -0.639 38.170 39.000 -0.319 0.000 0.978 28 F HN 0.156 nan 8.300 nan 0.000 0.474 29 Y N 0.577 120.581 120.300 -0.494 0.000 2.242 29 Y HA -0.148 4.401 4.550 -0.001 0.000 0.291 29 Y C 2.619 178.224 175.900 -0.490 0.000 1.137 29 Y CA 1.829 59.511 58.100 -0.695 0.000 1.181 29 Y CB -0.720 37.566 38.460 -0.291 0.000 0.989 29 Y HN 0.081 nan 8.280 nan 0.000 0.527 30 K N 0.361 120.710 120.400 -0.086 0.000 1.991 30 K HA -0.226 4.094 4.320 -0.001 0.000 0.212 30 K C 1.649 178.173 176.600 -0.126 0.000 1.049 30 K CA 1.998 58.255 56.287 -0.049 0.000 0.932 30 K CB -0.145 32.338 32.500 -0.028 0.000 0.717 30 K HN 0.241 nan 8.250 nan 0.000 0.441 31 N N 0.980 119.560 118.700 -0.199 0.000 2.244 31 N HA -0.142 4.597 4.740 -0.001 0.000 0.183 31 N C 1.664 177.036 175.510 -0.230 0.000 1.016 31 N CA 0.635 53.578 53.050 -0.178 0.000 0.866 31 N CB -0.329 38.070 38.487 -0.147 0.000 0.980 31 N HN 0.145 nan 8.380 nan 0.000 0.430 32 L N 0.229 121.148 121.223 -0.507 0.000 1.989 32 L HA -0.071 4.269 4.340 -0.001 0.000 0.211 32 L C 1.612 178.323 176.870 -0.264 0.000 1.071 32 L CA 1.690 56.187 54.840 -0.572 0.000 0.749 32 L CB -0.759 40.515 42.059 -1.309 0.000 0.890 32 L HN -0.057 nan 8.230 nan 0.000 0.431 33 F N -0.307 119.538 119.950 -0.176 0.000 2.325 33 F HA 0.079 4.605 4.527 -0.001 0.000 0.299 33 F C 2.453 178.206 175.800 -0.079 0.000 1.090 33 F CA 0.712 58.648 58.000 -0.107 0.000 1.392 33 F CB -1.502 37.419 39.000 -0.131 0.000 1.053 33 F HN 0.189 nan 8.300 nan 0.000 0.521 34 A N 0.191 123.050 122.820 0.065 0.000 1.897 34 A HA -0.132 4.188 4.320 -0.001 0.000 0.215 34 A C 2.195 179.737 177.584 -0.069 0.000 1.181 34 A CA 1.286 53.321 52.037 -0.003 0.000 0.620 34 A CB -0.459 18.524 19.000 -0.029 0.000 0.821 34 A HN 0.296 nan 8.150 nan 0.000 0.443 35 K N -1.135 119.181 120.400 -0.140 0.000 2.305 35 K HA 0.024 4.344 4.320 -0.001 0.000 0.199 35 K C -0.195 176.032 176.600 -0.622 0.000 1.047 35 K CA 0.699 56.768 56.287 -0.363 0.000 0.976 35 K CB 0.089 32.344 32.500 -0.408 0.000 0.765 35 K HN 0.568 nan 8.250 nan 0.000 0.474 36 H N -0.610 118.462 119.070 0.004 0.000 2.616 36 H HA 0.160 4.716 4.556 -0.001 0.000 0.229 36 H C -2.294 173.090 175.328 0.094 0.000 1.418 36 H CA -1.653 54.419 56.048 0.039 0.000 1.248 36 H CB 1.017 30.791 29.762 0.019 0.000 1.822 36 H HN -0.023 nan 8.280 nan 0.000 0.522 37 P HA -0.226 nan 4.420 nan 0.000 0.218 37 P C 1.836 179.215 177.300 0.132 0.000 1.146 37 P CA 1.283 64.453 63.100 0.116 0.000 0.813 37 P CB 0.327 32.058 31.700 0.051 0.000 0.778 38 E N 0.353 120.639 120.200 0.143 0.000 2.267 38 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 38 E C 1.606 178.307 176.600 0.168 0.000 0.998 38 E CA 1.762 58.245 56.400 0.139 0.000 0.830 38 E CB -1.079 28.707 29.700 0.143 0.000 0.751 38 E HN 0.306 nan 8.360 nan 0.000 0.491 39 V N -1.616 118.433 119.914 0.225 0.000 3.506 39 V HA 0.132 4.252 4.120 -0.001 0.000 0.263 39 V C 2.256 178.575 176.094 0.374 0.000 1.203 39 V CA 0.449 62.897 62.300 0.247 0.000 1.133 39 V CB -0.500 31.458 31.823 0.225 0.000 0.802 39 V HN -0.034 nan 8.190 nan 0.000 0.459 40 R N 1.401 122.073 120.500 0.287 0.000 2.113 40 R HA -0.106 4.233 4.340 -0.001 0.000 0.244 40 R C 0.045 176.409 176.300 0.107 0.000 1.142 40 R CA 2.427 58.584 56.100 0.096 0.000 0.953 40 R CB -2.079 28.166 30.300 -0.091 0.000 0.860 40 R HN 0.502 nan 8.270 nan 0.000 0.438 41 P HA -0.147 nan 4.420 nan 0.000 0.218 41 P C 1.082 178.430 177.300 0.079 0.000 1.148 41 P CA 1.219 64.356 63.100 0.062 0.000 0.822 41 P CB -0.070 31.660 31.700 0.049 0.000 0.784 42 L N -3.039 118.235 121.223 0.085 0.000 2.083 42 L HA -0.116 4.223 4.340 -0.001 0.000 0.209 42 L C 1.289 178.114 176.870 -0.075 0.000 1.083 42 L CA 0.922 55.727 54.840 -0.058 0.000 0.752 42 L CB -0.720 41.188 42.059 -0.251 0.000 0.899 42 L HN -0.072 nan 8.230 nan 0.000 0.433 53 Q N 1.371 121.129 119.800 -0.071 0.000 2.205 53 Q HA 0.435 4.775 4.340 -0.001 0.000 0.249 53 Q C -2.178 173.731 176.000 -0.152 0.000 0.948 53 Q CA -1.670 54.061 55.803 -0.121 0.000 0.895 53 Q CB 0.822 29.474 28.738 -0.144 0.000 1.249 53 Q HN 0.201 nan 8.270 nan 0.000 0.458 54 P HA 0.253 nan 4.420 nan 0.000 0.274 54 P C -0.215 176.780 177.300 -0.509 0.000 1.231 54 P CA -0.211 62.778 63.100 -0.185 0.000 0.790 54 P CB 1.164 32.849 31.700 -0.025 0.000 0.951 55 K N 0.171 120.481 120.400 -0.150 0.000 2.603 55 K HA 0.192 4.512 4.320 -0.001 0.000 0.216 55 K C 1.350 178.087 176.600 0.229 0.000 1.562 55 K CA 0.167 56.434 56.287 -0.034 0.000 1.012 55 K CB 0.174 32.660 32.500 -0.024 0.000 1.280 55 K HN 0.434 nan 8.250 nan 0.000 0.620 56 A N 2.175 125.135 122.820 0.233 0.000 2.123 56 A HA 0.012 4.331 4.320 -0.001 0.000 0.214 56 A C 1.936 179.624 177.584 0.173 0.000 1.152 56 A CA 0.377 52.524 52.037 0.182 0.000 0.728 56 A CB -0.179 18.905 19.000 0.140 0.000 0.814 56 A HN 0.150 nan 8.150 nan 0.000 0.464 57 L N 0.273 121.643 121.223 0.246 0.000 1.971 57 L HA -0.223 4.117 4.340 -0.001 0.000 0.215 57 L C 2.496 179.294 176.870 -0.120 0.000 1.072 57 L CA 2.864 57.730 54.840 0.043 0.000 0.758 57 L CB -1.417 40.618 42.059 -0.039 0.000 0.889 57 L HN 0.380 nan 8.230 nan 0.000 0.433 58 A N -0.499 122.195 122.820 -0.210 0.000 1.930 58 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 58 A C 2.129 179.665 177.584 -0.081 0.000 1.175 58 A CA 1.840 53.725 52.037 -0.253 0.000 0.627 58 A CB -0.381 18.446 19.000 -0.289 0.000 0.815 58 A HN 0.550 nan 8.150 nan 0.000 0.443 59 M N -0.372 119.224 119.600 -0.006 0.000 2.254 59 M HA -0.059 4.420 4.480 -0.001 0.000 0.265 59 M C 2.059 178.389 176.300 0.051 0.000 1.066 59 M CA 1.722 57.039 55.300 0.029 0.000 1.123 59 M CB -1.911 30.717 32.600 0.047 0.000 1.388 59 M HN 0.402 nan 8.290 nan 0.000 0.425 60 T N 0.732 115.321 114.554 0.057 0.000 2.821 60 T HA -0.043 4.306 4.350 -0.001 0.000 0.267 60 T C 2.088 176.851 174.700 0.104 0.000 1.046 60 T CA 1.080 63.232 62.100 0.087 0.000 1.139 60 T CB -0.234 68.694 68.868 0.099 0.000 0.871 60 T HN 0.138 nan 8.240 nan 0.000 0.454 61 V N 1.658 121.617 119.914 0.075 0.000 2.407 61 V HA -0.090 4.029 4.120 -0.001 0.000 0.248 61 V C 2.453 178.656 176.094 0.182 0.000 1.055 61 V CA 1.317 63.695 62.300 0.130 0.000 1.049 61 V CB -0.672 31.228 31.823 0.127 0.000 0.662 61 V HN 0.453 nan 8.190 nan 0.000 0.455 62 L N -0.055 121.253 121.223 0.140 0.000 2.093 62 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 62 L C 2.745 179.715 176.870 0.168 0.000 1.085 62 L CA 1.485 56.439 54.840 0.189 0.000 0.755 62 L CB -0.805 41.311 42.059 0.095 0.000 0.904 62 L HN 0.379 nan 8.230 nan 0.000 0.435 63 A N 0.182 123.074 122.820 0.120 0.000 1.902 63 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 63 A C 2.531 180.176 177.584 0.101 0.000 1.181 63 A CA 1.702 53.798 52.037 0.099 0.000 0.623 63 A CB -0.613 18.438 19.000 0.085 0.000 0.818 63 A HN 0.396 nan 8.150 nan 0.000 0.443 64 A N -0.209 122.684 122.820 0.122 0.000 1.933 64 A HA 0.186 4.506 4.320 -0.001 0.000 0.218 64 A C 2.462 180.099 177.584 0.087 0.000 1.175 64 A CA 1.959 54.062 52.037 0.111 0.000 0.628 64 A CB -0.915 18.184 19.000 0.165 0.000 0.814 64 A HN 1.050 nan 8.150 nan 0.000 0.444 65 A N -0.466 122.428 122.820 0.123 0.000 1.969 65 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 65 A C 2.057 179.666 177.584 0.043 0.000 1.169 65 A CA 1.462 53.543 52.037 0.074 0.000 0.635 65 A CB -0.514 18.591 19.000 0.175 0.000 0.810 65 A HN 0.676 nan 8.150 nan 0.000 0.445 66 Q N -0.528 119.321 119.800 0.082 0.000 2.224 66 Q HA -0.123 4.217 4.340 -0.001 0.000 0.203 66 Q C 0.615 176.630 176.000 0.025 0.000 0.970 66 Q CA 1.376 57.213 55.803 0.057 0.000 0.865 66 Q CB -0.240 28.537 28.738 0.066 0.000 0.922 66 Q HN 0.727 nan 8.270 nan 0.000 0.445 67 N N 0.183 118.898 118.700 0.025 0.000 2.276 67 N HA 0.066 4.805 4.740 -0.001 0.000 0.212 67 N C 0.944 176.450 175.510 -0.008 0.000 1.127 67 N CA -0.102 52.953 53.050 0.008 0.000 0.834 67 N CB 0.258 38.754 38.487 0.015 0.000 1.014 67 N HN 0.107 nan 8.380 nan 0.000 0.491 68 I N 1.109 121.667 120.570 -0.020 0.000 2.423 68 I HA -0.245 3.925 4.170 -0.001 0.000 0.254 68 I C 1.526 177.618 176.117 -0.041 0.000 1.151 68 I CA 1.595 62.872 61.300 -0.039 0.000 1.421 68 I CB 0.128 38.083 38.000 -0.076 0.000 1.079 68 I HN 0.217 nan 8.210 nan 0.000 0.431 69 E N -0.326 119.852 120.200 -0.036 0.000 2.358 69 E HA -0.062 4.288 4.350 -0.001 0.000 0.195 69 E C 0.621 177.204 176.600 -0.028 0.000 1.010 69 E CA 0.386 56.766 56.400 -0.033 0.000 0.856 69 E CB -0.138 29.544 29.700 -0.030 0.000 0.795 69 E HN 0.530 nan 8.360 nan 0.000 0.504 70 N N 0.603 119.288 118.700 -0.025 0.000 2.726 70 N HA 0.107 4.847 4.740 -0.001 0.000 0.253 70 N C 0.574 176.068 175.510 -0.026 0.000 1.530 70 N CA -0.078 52.957 53.050 -0.025 0.000 0.772 70 N CB 0.514 38.989 38.487 -0.020 0.000 1.220 70 N HN -0.021 nan 8.380 nan 0.000 0.508 71 L N 0.826 122.029 121.223 -0.033 0.000 2.127 71 L HA -0.076 4.264 4.340 -0.001 0.000 0.211 71 L C -0.779 176.061 176.870 -0.051 0.000 1.089 71 L CA 1.330 56.146 54.840 -0.040 0.000 0.757 71 L CB -1.241 40.789 42.059 -0.047 0.000 0.899 71 L HN 0.363 nan 8.230 nan 0.000 0.434 72 P HA -0.211 nan 4.420 nan 0.000 0.217 72 P C 1.507 178.780 177.300 -0.045 0.000 1.148 72 P CA 1.752 64.821 63.100 -0.052 0.000 0.828 72 P CB -0.021 31.655 31.700 -0.041 0.000 0.783 73 A N -0.129 122.671 122.820 -0.034 0.000 2.024 73 A HA -0.166 4.154 4.320 -0.001 0.000 0.220 73 A C 1.859 179.428 177.584 -0.026 0.000 1.164 73 A CA 1.662 53.684 52.037 -0.025 0.000 0.643 73 A CB -1.461 17.529 19.000 -0.016 0.000 0.806 73 A HN 0.421 nan 8.150 nan 0.000 0.451 74 I N -4.307 116.242 120.570 -0.034 0.000 3.941 74 I HA 0.284 4.453 4.170 -0.001 0.000 0.335 74 I C 1.339 177.415 176.117 -0.068 0.000 1.402 74 I CA -0.141 61.139 61.300 -0.034 0.000 1.112 74 I CB 0.020 38.011 38.000 -0.014 0.000 1.043 74 I HN 0.061 nan 8.210 nan 0.000 0.395 75 L N 1.580 122.754 121.223 -0.081 0.000 2.043 75 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 75 L C -0.138 176.673 176.870 -0.097 0.000 1.075 75 L CA 2.081 56.855 54.840 -0.109 0.000 0.752 75 L CB -1.522 40.482 42.059 -0.092 0.000 0.891 75 L HN 0.323 nan 8.230 nan 0.000 0.432 76 P HA -0.151 nan 4.420 nan 0.000 0.218 76 P C 1.245 178.516 177.300 -0.048 0.000 1.149 76 P CA 1.629 64.698 63.100 -0.051 0.000 0.817 76 P CB 0.012 31.693 31.700 -0.033 0.000 0.785 77 A N -0.567 122.228 122.820 -0.043 0.000 1.854 77 A HA -0.103 4.217 4.320 -0.001 0.000 0.214 77 A C 2.314 179.865 177.584 -0.054 0.000 1.192 77 A CA 1.454 53.478 52.037 -0.023 0.000 0.611 77 A CB -1.609 17.397 19.000 0.010 0.000 0.832 77 A HN -0.024 nan 8.150 nan 0.000 0.442 78 V N 0.865 120.699 119.914 -0.133 0.000 2.278 78 V HA -0.351 3.769 4.120 -0.001 0.000 0.251 78 V C 2.627 178.567 176.094 -0.258 0.000 1.062 78 V CA 2.728 64.823 62.300 -0.341 0.000 1.038 78 V CB -0.767 30.745 31.823 -0.518 0.000 0.646 78 V HN 0.729 nan 8.190 nan 0.000 0.447 79 K N 0.771 121.065 120.400 -0.177 0.000 2.063 79 K HA -0.244 4.075 4.320 -0.001 0.000 0.208 79 K C 2.057 178.608 176.600 -0.080 0.000 1.048 79 K CA 1.976 58.189 56.287 -0.123 0.000 0.928 79 K CB -0.364 32.079 32.500 -0.094 0.000 0.713 79 K HN 0.268 nan 8.250 nan 0.000 0.442 80 K N 0.430 120.794 120.400 -0.060 0.000 2.103 80 K HA 0.091 4.410 4.320 -0.001 0.000 0.204 80 K C 1.840 178.417 176.600 -0.038 0.000 1.052 80 K CA 1.362 57.627 56.287 -0.037 0.000 0.945 80 K CB -0.202 32.284 32.500 -0.022 0.000 0.722 80 K HN 0.280 nan 8.250 nan 0.000 0.443 81 I N 0.222 120.770 120.570 -0.036 0.000 2.202 81 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 81 I C 2.200 178.238 176.117 -0.132 0.000 1.091 81 I CA 1.176 62.432 61.300 -0.073 0.000 1.368 81 I CB -0.420 37.611 38.000 0.052 0.000 1.058 81 I HN 0.149 nan 8.210 nan 0.000 0.410 82 A N 0.542 123.349 122.820 -0.022 0.000 1.917 82 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 82 A C 2.457 180.038 177.584 -0.005 0.000 1.182 82 A CA 2.118 54.181 52.037 0.044 0.000 0.633 82 A CB -1.113 17.884 19.000 -0.006 0.000 0.819 82 A HN 0.262 nan 8.150 nan 0.000 0.448 83 V N -0.006 119.885 119.914 -0.037 0.000 2.343 83 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 83 V C 2.486 178.574 176.094 -0.010 0.000 1.051 83 V CA 2.384 64.662 62.300 -0.037 0.000 1.036 83 V CB -0.614 31.191 31.823 -0.030 0.000 0.654 83 V HN 0.552 nan 8.190 nan 0.000 0.451 84 K N -1.015 119.383 120.400 -0.004 0.000 2.057 84 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 84 K C 2.084 178.748 176.600 0.107 0.000 1.050 84 K CA 1.568 57.872 56.287 0.029 0.000 0.935 84 K CB -0.305 32.203 32.500 0.015 0.000 0.715 84 K HN 0.643 nan 8.250 nan 0.000 0.439 85 H N -0.469 118.614 119.070 0.020 0.000 2.353 85 H HA -0.136 4.420 4.556 -0.001 0.000 0.300 85 H C 2.347 177.679 175.328 0.007 0.000 1.090 85 H CA 1.097 57.158 56.048 0.021 0.000 1.327 85 H CB 0.053 29.877 29.762 0.102 0.000 1.383 85 H HN 0.230 nan 8.280 nan 0.000 0.508 86 C N 0.259 119.575 119.300 0.026 0.000 2.457 86 C HA -0.110 4.350 4.460 -0.001 0.000 0.278 86 C C 2.733 177.758 174.990 0.057 0.000 1.309 86 C CA 0.790 59.692 59.018 -0.193 0.000 1.735 86 C CB -0.582 26.829 27.740 -0.549 0.000 1.992 86 C HN 0.625 nan 8.230 nan 0.000 0.493 87 Q N 0.865 120.692 119.800 0.044 0.000 2.167 87 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 87 Q C 2.119 178.166 176.000 0.078 0.000 0.970 87 Q CA 1.694 57.536 55.803 0.066 0.000 0.855 87 Q CB -0.156 28.607 28.738 0.041 0.000 0.911 87 Q HN 0.660 nan 8.270 nan 0.000 0.438 88 A N -0.378 122.484 122.820 0.070 0.000 2.123 88 A HA 0.249 4.569 4.320 -0.001 0.000 0.214 88 A C 1.430 179.040 177.584 0.043 0.000 1.152 88 A CA 0.929 52.981 52.037 0.024 0.000 0.728 88 A CB -0.201 18.770 19.000 -0.048 0.000 0.814 88 A HN 0.626 nan 8.150 nan 0.000 0.464 89 G N -1.259 107.627 108.800 0.142 0.000 2.140 89 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.211 89 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.211 89 G C 0.023 175.045 174.900 0.203 0.000 1.013 89 G CA -0.064 45.146 45.100 0.184 0.000 0.705 89 G HN 0.700 nan 8.290 nan 0.000 0.508 90 V N 0.689 120.717 119.914 0.190 0.000 2.572 90 V HA 0.547 4.666 4.120 -0.001 0.000 0.291 90 V C 0.995 177.321 176.094 0.387 0.000 1.039 90 V CA 0.658 63.054 62.300 0.159 0.000 1.055 90 V CB 1.181 32.919 31.823 -0.141 0.000 0.969 90 V HN 1.205 nan 8.190 nan 0.000 0.482 91 A N 4.210 127.332 122.820 0.503 0.000 2.337 91 A HA 0.792 5.112 4.320 -0.001 0.000 0.331 91 A C 1.184 178.933 177.584 0.275 0.000 1.137 91 A CA -0.002 52.166 52.037 0.219 0.000 0.807 91 A CB 1.402 20.312 19.000 -0.150 0.000 1.250 91 A HN 1.142 nan 8.150 nan 0.000 0.468 92 A N 0.938 123.906 122.820 0.247 0.000 1.948 92 A HA 0.097 4.416 4.320 -0.001 0.000 0.220 92 A C 2.100 179.835 177.584 0.252 0.000 1.177 92 A CA 2.448 54.663 52.037 0.297 0.000 0.636 92 A CB -0.821 18.256 19.000 0.129 0.000 0.815 92 A HN 1.783 nan 8.150 nan 0.000 0.449 93 A N -1.422 121.427 122.820 0.049 0.000 2.168 93 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 93 A C 1.651 179.224 177.584 -0.018 0.000 1.152 93 A CA 1.220 53.252 52.037 -0.008 0.000 0.716 93 A CB -0.825 18.122 19.000 -0.089 0.000 0.794 93 A HN 0.753 nan 8.150 nan 0.000 0.465 94 H N -2.702 116.392 119.070 0.039 0.000 2.462 94 H HA -0.065 4.491 4.556 -0.001 0.000 0.292 94 H C 1.522 176.781 175.328 -0.114 0.000 1.049 94 H CA 1.500 57.496 56.048 -0.087 0.000 1.334 94 H CB -0.124 29.519 29.762 -0.198 0.000 1.404 94 H HN 0.630 nan 8.280 nan 0.000 0.544 95 Y N 0.443 120.835 120.300 0.153 0.000 2.165 95 Y HA -0.156 4.394 4.550 -0.001 0.000 0.286 95 Y C -0.490 175.543 175.900 0.222 0.000 1.155 95 Y CA 1.078 59.289 58.100 0.185 0.000 1.164 95 Y CB -1.286 37.256 38.460 0.137 0.000 0.978 95 Y HN 0.283 nan 8.280 nan 0.000 0.513 96 P HA -0.153 nan 4.420 nan 0.000 0.219 96 P C 1.699 179.023 177.300 0.040 0.000 1.150 96 P CA 1.684 64.890 63.100 0.176 0.000 0.814 96 P CB -0.300 31.476 31.700 0.127 0.000 0.787 97 I N -3.870 116.683 120.570 -0.028 0.000 2.315 97 I HA -0.134 4.035 4.170 -0.001 0.000 0.248 97 I C 1.853 177.857 176.117 -0.188 0.000 1.117 97 I CA 1.371 62.550 61.300 -0.202 0.000 1.404 97 I CB -1.043 36.694 38.000 -0.439 0.000 1.071 97 I HN -0.251 nan 8.210 nan 0.000 0.419 98 V N 2.328 122.183 119.914 -0.097 0.000 2.358 98 V HA -0.136 3.983 4.120 -0.001 0.000 0.246 98 V C 2.831 178.806 176.094 -0.199 0.000 1.047 98 V CA 2.147 64.439 62.300 -0.013 0.000 1.035 98 V CB -1.325 30.504 31.823 0.009 0.000 0.658 98 V HN 0.669 nan 8.190 nan 0.000 0.452 99 G N -1.367 107.173 108.800 -0.433 0.000 2.418 99 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.217 99 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.217 99 G C 1.515 176.183 174.900 -0.386 0.000 1.158 99 G CA 0.963 45.479 45.100 -0.973 0.000 0.771 99 G HN 0.503 nan 8.290 nan 0.000 0.545 100 Q N -0.119 119.582 119.800 -0.165 0.000 2.061 100 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 100 Q C 2.315 178.288 176.000 -0.046 0.000 0.984 100 Q CA 1.564 57.325 55.803 -0.070 0.000 0.846 100 Q CB -0.099 28.632 28.738 -0.012 0.000 0.902 100 Q HN 0.368 nan 8.270 nan 0.000 0.421 101 E N 0.520 120.709 120.200 -0.018 0.000 2.152 101 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 101 E C 1.985 178.679 176.600 0.157 0.000 0.983 101 E CA 0.349 56.773 56.400 0.040 0.000 0.818 101 E CB -0.301 29.350 29.700 -0.081 0.000 0.758 101 E HN 0.277 nan 8.360 nan 0.000 0.467 102 L N 0.825 122.094 121.223 0.077 0.000 2.017 102 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 102 L C 2.077 178.868 176.870 -0.132 0.000 1.073 102 L CA 1.385 56.138 54.840 -0.145 0.000 0.745 102 L CB -0.644 41.129 42.059 -0.477 0.000 0.894 102 L HN 0.105 nan 8.230 nan 0.000 0.432 103 L N -0.372 120.774 121.223 -0.128 0.000 2.083 103 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 103 L C 2.493 179.334 176.870 -0.049 0.000 1.083 103 L CA 1.806 56.603 54.840 -0.072 0.000 0.752 103 L CB -2.098 39.943 42.059 -0.031 0.000 0.899 103 L HN 0.477 nan 8.230 nan 0.000 0.433 104 G N -0.535 108.246 108.800 -0.031 0.000 2.446 104 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 104 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 104 G C 1.743 176.627 174.900 -0.026 0.000 1.168 104 G CA 1.042 46.131 45.100 -0.019 0.000 0.771 104 G HN 0.501 nan 8.290 nan 0.000 0.551 105 A N 0.569 123.376 122.820 -0.023 0.000 1.902 105 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 105 A C 2.425 179.968 177.584 -0.069 0.000 1.181 105 A CA 1.318 53.338 52.037 -0.027 0.000 0.623 105 A CB -0.333 18.671 19.000 0.007 0.000 0.818 105 A HN 0.391 nan 8.150 nan 0.000 0.443 106 I N -0.650 119.845 120.570 -0.125 0.000 2.252 106 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 106 I C 2.534 178.572 176.117 -0.132 0.000 1.102 106 I CA 1.751 62.929 61.300 -0.203 0.000 1.385 106 I CB -0.255 37.542 38.000 -0.339 0.000 1.064 106 I HN 0.433 nan 8.210 nan 0.000 0.414 107 K N 1.495 121.846 120.400 -0.081 0.000 2.009 107 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 107 K C 1.941 178.523 176.600 -0.030 0.000 1.049 107 K CA 1.814 58.076 56.287 -0.041 0.000 0.929 107 K CB -0.093 32.395 32.500 -0.020 0.000 0.714 107 K HN 0.263 nan 8.250 nan 0.000 0.440 108 E N 0.193 120.379 120.200 -0.024 0.000 2.070 108 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 108 E C 2.026 178.630 176.600 0.007 0.000 1.004 108 E CA 1.921 58.317 56.400 -0.008 0.000 0.805 108 E CB -0.209 29.486 29.700 -0.007 0.000 0.744 108 E HN 0.425 nan 8.360 nan 0.000 0.451 109 V N -0.663 119.255 119.914 0.007 0.000 2.515 109 V HA -0.166 3.953 4.120 -0.001 0.000 0.250 109 V C 2.121 178.221 176.094 0.010 0.000 1.058 109 V CA 1.292 63.634 62.300 0.070 0.000 1.064 109 V CB -0.651 31.270 31.823 0.164 0.000 0.675 109 V HN 0.176 nan 8.190 nan 0.000 0.461 110 L N 1.128 122.324 121.223 -0.046 0.000 2.265 110 L HA 0.173 4.513 4.340 -0.001 0.000 0.215 110 L C 2.251 179.104 176.870 -0.028 0.000 1.117 110 L CA 1.123 55.928 54.840 -0.057 0.000 0.782 110 L CB -1.345 40.682 42.059 -0.052 0.000 0.914 110 L HN 0.684 nan 8.230 nan 0.000 0.441 111 G N 0.588 109.383 108.800 -0.008 0.000 2.665 111 G HA2 -0.440 3.520 3.960 -0.001 0.000 0.326 111 G HA3 -0.440 3.520 3.960 -0.001 0.000 0.326 111 G C 0.690 175.590 174.900 -0.001 0.000 1.231 111 G CA 0.634 45.735 45.100 0.002 0.000 0.992 111 G HN 0.308 nan 8.290 nan 0.000 0.549 112 D N 1.384 121.784 120.400 -0.001 0.000 2.264 112 D HA 0.187 4.826 4.640 -0.001 0.000 0.208 112 D C 2.505 178.807 176.300 0.002 0.000 0.966 112 D CA 1.399 55.400 54.000 0.002 0.000 0.864 112 D CB -0.367 40.434 40.800 0.002 0.000 0.933 112 D HN 0.672 nan 8.370 nan 0.000 0.499 113 A N 0.432 123.250 122.820 -0.003 0.000 2.251 113 A HA 0.323 4.642 4.320 -0.001 0.000 0.209 113 A C 1.567 179.160 177.584 0.015 0.000 1.187 113 A CA 0.302 52.341 52.037 0.004 0.000 0.823 113 A CB 0.070 19.066 19.000 -0.007 0.000 0.846 113 A HN 0.100 nan 8.150 nan 0.000 0.486 114 A N 1.717 124.542 122.820 0.009 0.000 3.029 114 A HA 0.423 4.742 4.320 -0.001 0.000 0.251 114 A C 1.081 178.683 177.584 0.029 0.000 1.749 114 A CA 0.461 52.508 52.037 0.017 0.000 1.386 114 A CB -1.728 17.274 19.000 0.004 0.000 1.043 114 A HN 0.588 nan 8.150 nan 0.000 0.638 115 T N -2.375 112.202 114.554 0.037 0.000 2.748 115 T HA 0.080 4.429 4.350 -0.001 0.000 0.304 115 T C 0.702 175.429 174.700 0.045 0.000 1.041 115 T CA 0.136 62.258 62.100 0.036 0.000 1.033 115 T CB 0.616 69.505 68.868 0.036 0.000 0.995 115 T HN 0.374 nan 8.240 nan 0.000 0.536 116 D N 0.504 120.927 120.400 0.038 0.000 2.092 116 D HA -0.123 4.516 4.640 -0.001 0.000 0.193 116 D C 1.820 178.151 176.300 0.051 0.000 0.994 116 D CA 1.362 55.387 54.000 0.041 0.000 0.828 116 D CB -0.260 40.558 40.800 0.031 0.000 0.963 116 D HN 0.616 nan 8.370 nan 0.000 0.450 117 D N 0.354 120.781 120.400 0.045 0.000 2.133 117 D HA -0.129 4.511 4.640 -0.001 0.000 0.195 117 D C 2.317 178.657 176.300 0.066 0.000 0.997 117 D CA 0.527 54.553 54.000 0.044 0.000 0.840 117 D CB -0.148 40.672 40.800 0.032 0.000 0.947 117 D HN 0.308 nan 8.370 nan 0.000 0.452 118 I N 0.495 121.120 120.570 0.092 0.000 2.353 118 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 118 I C 2.426 178.688 176.117 0.241 0.000 1.119 118 I CA 0.489 61.886 61.300 0.161 0.000 1.417 118 I CB -0.020 38.076 38.000 0.161 0.000 1.078 118 I HN -0.044 nan 8.210 nan 0.000 0.421 119 L N 0.172 121.496 121.223 0.168 0.000 2.093 119 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 119 L C 2.046 179.019 176.870 0.170 0.000 1.085 119 L CA 1.143 56.090 54.840 0.178 0.000 0.755 119 L CB -0.641 41.477 42.059 0.098 0.000 0.904 119 L HN 0.231 nan 8.230 nan 0.000 0.435 120 D N 0.305 120.771 120.400 0.110 0.000 2.117 120 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 120 D C 2.248 178.588 176.300 0.066 0.000 0.987 120 D CA 1.439 55.487 54.000 0.080 0.000 0.829 120 D CB -0.123 40.708 40.800 0.050 0.000 0.961 120 D HN 0.299 nan 8.370 nan 0.000 0.460 121 A N 0.165 123.010 122.820 0.043 0.000 1.883 121 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 121 A C 2.116 179.635 177.584 -0.109 0.000 1.186 121 A CA 1.274 53.271 52.037 -0.065 0.000 0.624 121 A CB -1.258 17.667 19.000 -0.125 0.000 0.822 121 A HN 0.302 nan 8.150 nan 0.000 0.444 122 W N -0.141 121.179 121.300 0.034 0.000 2.402 122 W HA 0.041 4.701 4.660 -0.001 0.000 0.286 122 W C 2.500 179.068 176.519 0.081 0.000 1.221 122 W CA 1.116 58.490 57.345 0.048 0.000 1.257 122 W CB -0.482 28.996 29.460 0.029 0.000 1.120 122 W HN 0.395 nan 8.180 nan 0.000 0.551 123 G N 0.453 109.397 108.800 0.241 0.000 2.433 123 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.216 123 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.216 123 G C 1.432 176.437 174.900 0.174 0.000 1.186 123 G CA 1.189 46.408 45.100 0.199 0.000 0.779 123 G HN 0.192 nan 8.290 nan 0.000 0.543 124 K N 0.579 121.031 120.400 0.086 0.000 2.032 124 K HA 0.019 4.338 4.320 -0.001 0.000 0.209 124 K C 2.943 179.552 176.600 0.015 0.000 1.048 124 K CA 1.157 57.465 56.287 0.034 0.000 0.927 124 K CB -0.268 32.223 32.500 -0.014 0.000 0.712 124 K HN 0.267 nan 8.250 nan 0.000 0.441 125 A N 0.578 123.381 122.820 -0.028 0.000 1.902 125 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 125 A C 2.093 179.701 177.584 0.040 0.000 1.181 125 A CA 1.449 53.444 52.037 -0.070 0.000 0.623 125 A CB -0.814 18.017 19.000 -0.281 0.000 0.818 125 A HN 0.464 nan 8.150 nan 0.000 0.443 126 Y N 1.006 121.350 120.300 0.073 0.000 2.224 126 Y HA -0.066 4.484 4.550 -0.001 0.000 0.289 126 Y C 2.364 178.310 175.900 0.076 0.000 1.146 126 Y CA 1.305 59.468 58.100 0.105 0.000 1.182 126 Y CB -0.820 37.714 38.460 0.123 0.000 0.983 126 Y HN 0.215 nan 8.280 nan 0.000 0.524 127 G N -0.077 108.727 108.800 0.007 0.000 2.480 127 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.216 127 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.216 127 G C 1.741 176.559 174.900 -0.137 0.000 1.200 127 G CA 1.804 46.865 45.100 -0.064 0.000 0.782 127 G HN 0.359 nan 8.290 nan 0.000 0.554 128 V N 1.042 120.905 119.914 -0.086 0.000 2.380 128 V HA -0.197 3.923 4.120 -0.001 0.000 0.251 128 V C 2.793 178.833 176.094 -0.090 0.000 1.063 128 V CA 1.775 64.027 62.300 -0.080 0.000 1.055 128 V CB -0.381 31.405 31.823 -0.062 0.000 0.657 128 V HN 0.402 nan 8.190 nan 0.000 0.455 129 I N 0.150 120.657 120.570 -0.105 0.000 2.286 129 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 129 I C 2.617 178.723 176.117 -0.018 0.000 1.104 129 I CA 1.310 62.594 61.300 -0.027 0.000 1.397 129 I CB -0.537 37.472 38.000 0.016 0.000 1.072 129 I HN 0.253 nan 8.210 nan 0.000 0.417 130 A N 0.409 123.048 122.820 -0.301 0.000 1.902 130 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 130 A C 1.950 179.344 177.584 -0.317 0.000 1.181 130 A CA 1.996 53.813 52.037 -0.368 0.000 0.623 130 A CB -0.604 18.078 19.000 -0.530 0.000 0.818 130 A HN 0.330 nan 8.150 nan 0.000 0.443 131 D N -0.178 120.094 120.400 -0.213 0.000 2.149 131 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 131 D C 2.059 178.287 176.300 -0.120 0.000 0.990 131 D CA 1.463 55.368 54.000 -0.157 0.000 0.839 131 D CB -0.375 40.363 40.800 -0.102 0.000 0.948 131 D HN 0.249 nan 8.370 nan 0.000 0.460 132 V N 0.424 120.289 119.914 -0.081 0.000 2.261 132 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 132 V C 2.199 178.227 176.094 -0.109 0.000 1.047 132 V CA 1.354 63.594 62.300 -0.099 0.000 1.015 132 V CB -0.658 31.090 31.823 -0.125 0.000 0.642 132 V HN 0.069 nan 8.190 nan 0.000 0.446 133 F N -0.256 119.596 119.950 -0.164 0.000 2.134 133 F HA -0.129 4.397 4.527 -0.000 0.000 0.299 133 F C 2.202 177.906 175.800 -0.161 0.000 1.097 133 F CA 1.680 59.616 58.000 -0.108 0.000 1.264 133 F CB -0.506 38.489 39.000 -0.008 0.000 1.001 133 F HN 0.042 nan 8.300 nan 0.000 0.479 134 I N -0.444 120.021 120.570 -0.173 0.000 2.163 134 I HA -0.328 3.842 4.170 -0.001 0.000 0.243 134 I C 2.526 178.622 176.117 -0.034 0.000 1.085 134 I CA 1.458 62.651 61.300 -0.178 0.000 1.347 134 I CB -0.393 37.425 38.000 -0.303 0.000 1.044 134 I HN 0.141 nan 8.210 nan 0.000 0.408 135 Q N 0.791 120.559 119.800 -0.054 0.000 2.050 135 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 135 Q C 2.105 178.093 176.000 -0.021 0.000 0.980 135 Q CA 1.974 57.760 55.803 -0.029 0.000 0.840 135 Q CB -0.374 28.336 28.738 -0.046 0.000 0.898 135 Q HN 0.348 nan 8.270 nan 0.000 0.424 136 V N 0.890 120.775 119.914 -0.049 0.000 2.287 136 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 136 V C 2.087 178.160 176.094 -0.035 0.000 1.053 136 V CA 2.385 64.648 62.300 -0.061 0.000 1.027 136 V CB -0.645 31.103 31.823 -0.126 0.000 0.646 136 V HN 0.447 nan 8.190 nan 0.000 0.447 137 E N 0.016 120.216 120.200 0.001 0.000 2.150 137 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 137 E C 2.290 178.891 176.600 0.002 0.000 0.985 137 E CA 1.118 57.486 56.400 -0.054 0.000 0.814 137 E CB -0.319 29.417 29.700 0.060 0.000 0.752 137 E HN 0.616 nan 8.360 nan 0.000 0.466 138 A N 1.560 124.455 122.820 0.124 0.000 1.898 138 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 138 A C 1.700 179.365 177.584 0.136 0.000 1.181 138 A CA 1.540 53.701 52.037 0.207 0.000 0.620 138 A CB -0.264 18.812 19.000 0.126 0.000 0.819 138 A HN 0.090 nan 8.150 nan 0.000 0.442 139 D N -0.093 120.340 120.400 0.055 0.000 2.219 139 D HA -0.075 4.565 4.640 -0.001 0.000 0.205 139 D C 1.874 178.189 176.300 0.024 0.000 0.970 139 D CA 0.790 54.809 54.000 0.032 0.000 0.851 139 D CB -0.144 40.657 40.800 0.002 0.000 0.943 139 D HN 0.438 nan 8.370 nan 0.000 0.488 140 L N -0.383 120.830 121.223 -0.017 0.000 2.179 140 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 140 L C 2.280 179.152 176.870 0.003 0.000 1.096 140 L CA 0.568 55.378 54.840 -0.051 0.000 0.779 140 L CB -0.232 41.737 42.059 -0.150 0.000 0.922 140 L HN 0.010 nan 8.230 nan 0.000 0.443 141 Y N 0.220 120.543 120.300 0.038 0.000 2.181 141 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 141 Y C 2.645 178.560 175.900 0.025 0.000 1.146 141 Y CA 0.920 59.042 58.100 0.037 0.000 1.164 141 Y CB -0.859 37.627 38.460 0.043 0.000 0.982 141 Y HN 0.120 nan 8.280 nan 0.000 0.515 142 A N -0.300 122.635 122.820 0.192 0.000 1.858 142 A HA -0.286 4.034 4.320 -0.001 0.000 0.216 142 A C 2.219 179.849 177.584 0.075 0.000 1.190 142 A CA 1.813 53.913 52.037 0.105 0.000 0.617 142 A CB -0.976 18.069 19.000 0.074 0.000 0.827 142 A HN 0.522 nan 8.150 nan 0.000 0.443 143 Q N -0.551 119.286 119.800 0.061 0.000 2.248 143 Q HA -0.171 4.168 4.340 -0.001 0.000 0.208 143 Q C 1.996 178.023 176.000 0.045 0.000 0.984 143 Q CA 1.482 57.309 55.803 0.039 0.000 0.875 143 Q CB -0.333 28.418 28.738 0.020 0.000 0.910 143 Q HN 0.637 nan 8.270 nan 0.000 0.433 144 A N -0.035 122.826 122.820 0.070 0.000 2.067 144 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 144 A C 1.843 179.460 177.584 0.057 0.000 1.158 144 A CA 1.327 53.404 52.037 0.068 0.000 0.661 144 A CB -0.194 18.869 19.000 0.105 0.000 0.801 144 A HN 0.382 nan 8.150 nan 0.000 0.452 145 V N -2.851 117.096 119.914 0.056 0.000 3.647 145 V HA 0.439 4.559 4.120 -0.001 0.000 0.279 145 V C 0.078 176.190 176.094 0.030 0.000 1.314 145 V CA 0.752 63.076 62.300 0.040 0.000 1.125 145 V CB -1.276 30.570 31.823 0.038 0.000 0.907 145 V HN 0.712 nan 8.190 nan 0.000 0.434 146 E N 0.000 120.218 120.200 0.029 0.000 2.725 146 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 146 E CA 0.000 56.413 56.400 0.022 0.000 0.976 146 E CB 0.000 29.710 29.700 0.017 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440