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 2qu0_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TGFWGKVKVD EVGAEALGRL LVVYPWTQRF FEHFGDLSNA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV VVLARHHGNE FTPVLQADFQ KVVAGVANAL AHKYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.283 176.300 -0.028 0.000 1.140 2 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 2 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 3 L N 1.662 122.869 121.223 -0.027 0.000 4.497 3 L HA 0.102 4.441 4.340 -0.002 0.000 0.256 3 L C -0.663 176.191 176.870 -0.026 0.000 1.069 3 L CA 0.086 54.907 54.840 -0.032 0.000 1.292 3 L CB 1.557 43.588 42.059 -0.046 0.000 1.996 3 L HN 0.112 nan 8.230 nan 0.000 0.646 4 T N 2.179 116.720 114.554 -0.021 0.000 2.596 4 T HA -0.030 4.319 4.350 -0.002 0.000 0.252 4 T C 1.261 175.951 174.700 -0.016 0.000 1.033 4 T CA 0.723 62.813 62.100 -0.016 0.000 1.215 4 T CB 0.364 69.224 68.868 -0.013 0.000 1.011 4 T HN 0.651 nan 8.240 nan 0.000 0.498 5 A N 3.049 125.860 122.820 -0.014 0.000 2.190 5 A HA 0.032 4.351 4.320 -0.002 0.000 0.226 5 A C 1.734 179.314 177.584 -0.006 0.000 1.402 5 A CA 0.392 52.421 52.037 -0.013 0.000 1.288 5 A CB -0.506 18.486 19.000 -0.013 0.000 0.833 5 A HN 0.953 nan 8.150 nan 0.000 0.564 6 E N -0.710 119.487 120.200 -0.005 0.000 2.414 6 E HA -0.034 4.315 4.350 -0.002 0.000 0.208 6 E C 1.223 177.825 176.600 0.004 0.000 0.820 6 E CA 0.388 56.789 56.400 0.003 0.000 1.143 6 E CB 0.155 29.856 29.700 0.002 0.000 1.150 6 E HN 0.703 nan 8.360 nan 0.000 0.540 7 E N 1.736 121.932 120.200 -0.007 0.000 2.001 7 E HA -0.195 4.153 4.350 -0.002 0.000 0.195 7 E C 2.046 178.636 176.600 -0.017 0.000 1.002 7 E CA 1.261 57.653 56.400 -0.015 0.000 0.819 7 E CB -0.122 29.560 29.700 -0.029 0.000 0.769 7 E HN 0.038 nan 8.360 nan 0.000 0.454 8 K N 0.548 120.930 120.400 -0.030 0.000 2.097 8 K HA -0.309 4.010 4.320 -0.002 0.000 0.214 8 K C 2.071 178.670 176.600 -0.002 0.000 1.052 8 K CA 1.746 58.012 56.287 -0.035 0.000 0.932 8 K CB -0.200 32.280 32.500 -0.034 0.000 0.716 8 K HN 0.165 nan 8.250 nan 0.000 0.455 9 A N 0.314 123.143 122.820 0.015 0.000 1.897 9 A HA 0.001 4.320 4.320 -0.002 0.000 0.215 9 A C 2.260 179.889 177.584 0.075 0.000 1.181 9 A CA 1.603 53.664 52.037 0.041 0.000 0.620 9 A CB -0.651 18.368 19.000 0.031 0.000 0.821 9 A HN 0.481 nan 8.150 nan 0.000 0.443 10 A N -0.488 122.373 122.820 0.069 0.000 2.019 10 A HA 0.058 4.377 4.320 -0.002 0.000 0.219 10 A C 2.149 179.845 177.584 0.186 0.000 1.164 10 A CA 1.753 53.855 52.037 0.107 0.000 0.644 10 A CB -0.656 18.383 19.000 0.064 0.000 0.805 10 A HN 0.370 nan 8.150 nan 0.000 0.449 11 V N -0.614 119.382 119.914 0.137 0.000 2.346 11 V HA -0.158 3.961 4.120 -0.002 0.000 0.244 11 V C 2.679 178.960 176.094 0.312 0.000 1.037 11 V CA 2.281 64.686 62.300 0.174 0.000 1.029 11 V CB -1.361 30.400 31.823 -0.104 0.000 0.663 11 V HN 0.567 nan 8.190 nan 0.000 0.454 12 T N 0.783 115.455 114.554 0.196 0.000 2.746 12 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 12 T C 2.016 176.889 174.700 0.288 0.000 1.039 12 T CA 1.551 63.798 62.100 0.245 0.000 1.142 12 T CB -0.793 68.154 68.868 0.131 0.000 0.866 12 T HN 0.587 nan 8.240 nan 0.000 0.444 13 G N 0.649 109.584 108.800 0.225 0.000 2.469 13 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.219 13 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.219 13 G C 1.348 176.389 174.900 0.235 0.000 1.150 13 G CA 0.695 45.909 45.100 0.189 0.000 0.763 13 G HN 0.482 nan 8.290 nan 0.000 0.561 14 F N -0.327 119.747 119.950 0.207 0.000 2.118 14 F HA 0.105 4.631 4.527 -0.002 0.000 0.293 14 F C 2.399 178.362 175.800 0.271 0.000 1.102 14 F CA 1.173 59.306 58.000 0.223 0.000 1.247 14 F CB -0.318 38.883 39.000 0.334 0.000 1.017 14 F HN 0.230 nan 8.300 nan 0.000 0.475 15 W N 1.455 122.981 121.300 0.377 0.000 2.308 15 W HA -0.231 4.428 4.660 -0.002 0.000 0.301 15 W C 1.976 178.542 176.519 0.078 0.000 1.220 15 W CA 1.425 58.948 57.345 0.298 0.000 1.240 15 W CB -0.736 28.914 29.460 0.317 0.000 1.142 15 W HN 0.208 nan 8.180 nan 0.000 0.521 16 G N 0.384 109.227 108.800 0.072 0.000 2.776 16 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.209 16 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.209 16 G C 1.215 176.010 174.900 -0.175 0.000 1.145 16 G CA 0.955 46.024 45.100 -0.051 0.000 0.791 16 G HN 0.456 nan 8.290 nan 0.000 0.530 17 K N -0.698 119.520 120.400 -0.302 0.000 2.413 17 K HA 0.402 4.721 4.320 -0.002 0.000 0.204 17 K C -0.246 176.119 176.600 -0.391 0.000 1.041 17 K CA -0.356 55.730 56.287 -0.335 0.000 1.082 17 K CB 0.828 33.123 32.500 -0.342 0.000 0.871 17 K HN -0.039 nan 8.250 nan 0.000 0.535 18 V N 2.928 122.564 119.914 -0.464 0.000 2.488 18 V HA 0.094 4.213 4.120 -0.002 0.000 0.277 18 V C 0.230 176.168 176.094 -0.260 0.000 1.046 18 V CA -0.393 61.714 62.300 -0.321 0.000 0.986 18 V CB 1.031 32.523 31.823 -0.551 0.000 0.989 18 V HN 0.260 nan 8.190 nan 0.000 0.475 19 K N 4.181 124.534 120.400 -0.078 0.000 2.081 19 K HA 0.083 4.402 4.320 -0.002 0.000 0.230 19 K C 1.099 177.631 176.600 -0.114 0.000 1.199 19 K CA -0.127 56.117 56.287 -0.072 0.000 1.130 19 K CB 0.425 32.933 32.500 0.013 0.000 1.386 19 K HN 0.562 nan 8.250 nan 0.000 0.280 20 V N 2.321 122.126 119.914 -0.181 0.000 2.453 20 V HA -0.305 3.814 4.120 -0.002 0.000 0.252 20 V C 1.454 177.509 176.094 -0.066 0.000 1.068 20 V CA 2.480 64.677 62.300 -0.172 0.000 1.070 20 V CB -0.242 31.485 31.823 -0.160 0.000 0.664 20 V HN 0.724 nan 8.190 nan 0.000 0.461 21 D N -0.671 119.703 120.400 -0.043 0.000 2.183 21 D HA -0.159 4.480 4.640 -0.002 0.000 0.205 21 D C 1.873 178.161 176.300 -0.020 0.000 0.962 21 D CA 1.151 55.140 54.000 -0.018 0.000 0.849 21 D CB -0.560 40.234 40.800 -0.010 0.000 0.978 21 D HN 0.621 nan 8.370 nan 0.000 0.488 22 E N 1.120 121.311 120.200 -0.014 0.000 2.152 22 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 22 E C 2.225 178.802 176.600 -0.039 0.000 0.983 22 E CA 0.708 57.116 56.400 0.013 0.000 0.818 22 E CB -0.250 29.494 29.700 0.074 0.000 0.758 22 E HN 0.193 nan 8.360 nan 0.000 0.467 23 V N 1.817 121.646 119.914 -0.142 0.000 2.427 23 V HA -0.160 3.959 4.120 -0.002 0.000 0.248 23 V C 2.477 178.476 176.094 -0.159 0.000 1.051 23 V CA 1.979 64.097 62.300 -0.303 0.000 1.048 23 V CB -0.942 30.685 31.823 -0.326 0.000 0.666 23 V HN 0.418 nan 8.190 nan 0.000 0.456 24 G N -0.296 108.458 108.800 -0.077 0.000 2.421 24 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 24 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 24 G C 1.777 176.662 174.900 -0.025 0.000 1.171 24 G CA 1.017 46.099 45.100 -0.030 0.000 0.775 24 G HN 0.593 nan 8.290 nan 0.000 0.543 25 A N 0.437 123.244 122.820 -0.021 0.000 1.902 25 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 25 A C 2.157 179.728 177.584 -0.021 0.000 1.181 25 A CA 2.017 54.048 52.037 -0.009 0.000 0.623 25 A CB -0.414 18.583 19.000 -0.005 0.000 0.818 25 A HN 0.475 nan 8.150 nan 0.000 0.443 26 E N -0.265 119.912 120.200 -0.038 0.000 2.047 26 E HA -0.073 4.276 4.350 -0.002 0.000 0.191 26 E C 2.238 178.803 176.600 -0.059 0.000 0.987 26 E CA 0.855 57.230 56.400 -0.042 0.000 0.799 26 E CB -0.241 29.438 29.700 -0.036 0.000 0.752 26 E HN 0.519 nan 8.360 nan 0.000 0.449 27 A N 1.905 124.677 122.820 -0.080 0.000 1.892 27 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 27 A C 2.223 179.781 177.584 -0.044 0.000 1.188 27 A CA 1.306 53.301 52.037 -0.071 0.000 0.631 27 A CB -0.818 18.131 19.000 -0.086 0.000 0.822 27 A HN 0.416 nan 8.150 nan 0.000 0.447 28 L N -0.430 120.772 121.223 -0.035 0.000 2.027 28 L HA -0.113 4.226 4.340 -0.002 0.000 0.206 28 L C 2.507 179.333 176.870 -0.073 0.000 1.074 28 L CA 2.340 57.153 54.840 -0.044 0.000 0.745 28 L CB -1.598 40.458 42.059 -0.005 0.000 0.898 28 L HN 0.438 nan 8.230 nan 0.000 0.433 29 G N -0.365 108.404 108.800 -0.051 0.000 2.446 29 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 29 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 29 G C 1.721 176.582 174.900 -0.065 0.000 1.168 29 G CA 0.608 45.676 45.100 -0.052 0.000 0.771 29 G HN 0.340 nan 8.290 nan 0.000 0.551 30 R N -0.528 119.935 120.500 -0.063 0.000 2.091 30 R HA -0.021 4.318 4.340 -0.002 0.000 0.238 30 R C 2.570 178.820 176.300 -0.084 0.000 1.136 30 R CA 1.266 57.320 56.100 -0.076 0.000 0.959 30 R CB -0.528 29.733 30.300 -0.066 0.000 0.856 30 R HN 0.402 nan 8.270 nan 0.000 0.437 31 L N 1.107 122.307 121.223 -0.039 0.000 2.012 31 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 31 L C 1.938 178.775 176.870 -0.054 0.000 1.073 31 L CA 1.675 56.529 54.840 0.025 0.000 0.748 31 L CB -0.208 41.867 42.059 0.027 0.000 0.891 31 L HN 0.146 nan 8.230 nan 0.000 0.431 32 L N -1.719 119.445 121.223 -0.098 0.000 2.275 32 L HA -0.132 4.207 4.340 -0.002 0.000 0.215 32 L C 2.207 179.010 176.870 -0.111 0.000 1.119 32 L CA 0.356 55.133 54.840 -0.105 0.000 0.790 32 L CB -0.483 41.514 42.059 -0.103 0.000 0.919 32 L HN 0.162 nan 8.230 nan 0.000 0.443 33 V N -1.128 118.710 119.914 -0.126 0.000 2.374 33 V HA -0.109 4.010 4.120 -0.002 0.000 0.241 33 V C 2.187 178.157 176.094 -0.207 0.000 1.034 33 V CA 0.971 63.192 62.300 -0.130 0.000 1.037 33 V CB 0.477 32.236 31.823 -0.107 0.000 0.682 33 V HN 0.135 nan 8.190 nan 0.000 0.463 34 V N -1.258 118.459 119.914 -0.327 0.000 2.871 34 V HA -0.039 4.079 4.120 -0.002 0.000 0.256 34 V C 0.376 175.953 176.094 -0.862 0.000 1.082 34 V CA 1.055 63.009 62.300 -0.576 0.000 1.105 34 V CB -0.610 30.793 31.823 -0.700 0.000 0.713 34 V HN 0.594 nan 8.190 nan 0.000 0.473 35 Y N 0.113 120.213 120.300 -0.333 0.000 2.681 35 Y HA 0.398 4.947 4.550 -0.001 0.000 0.347 35 Y C -1.817 173.633 175.900 -0.750 0.000 1.029 35 Y CA -2.929 54.713 58.100 -0.764 0.000 1.279 35 Y CB 0.881 38.740 38.460 -1.001 0.000 1.096 35 Y HN 0.043 nan 8.280 nan 0.000 0.580 36 P HA -0.153 nan 4.420 nan 0.000 0.221 36 P C 1.254 178.516 177.300 -0.065 0.000 1.150 36 P CA 1.382 64.411 63.100 -0.118 0.000 0.800 36 P CB 0.007 31.717 31.700 0.017 0.000 0.787 37 W N 1.409 122.784 121.300 0.126 0.000 2.468 37 W HA -0.093 4.566 4.660 -0.002 0.000 0.262 37 W C 1.513 178.118 176.519 0.142 0.000 1.241 37 W CA 1.659 59.061 57.345 0.094 0.000 1.232 37 W CB -2.489 27.016 29.460 0.074 0.000 1.124 37 W HN -0.052 nan 8.180 nan 0.000 0.597 38 T N -1.873 112.512 114.554 -0.282 0.000 3.007 38 T HA -0.166 4.183 4.350 -0.002 0.000 0.270 38 T C 1.578 176.476 174.700 0.330 0.000 1.107 38 T CA 1.450 63.631 62.100 0.136 0.000 1.118 38 T CB -0.513 68.349 68.868 -0.010 0.000 0.889 38 T HN 0.457 nan 8.240 nan 0.000 0.506 39 Q N 0.530 120.425 119.800 0.159 0.000 2.291 39 Q HA -0.025 4.314 4.340 -0.002 0.000 0.206 39 Q C 2.441 178.534 176.000 0.154 0.000 0.976 39 Q CA 0.820 56.737 55.803 0.190 0.000 0.875 39 Q CB -0.226 28.567 28.738 0.092 0.000 0.927 39 Q HN 0.589 nan 8.270 nan 0.000 0.450 40 R N -0.164 120.352 120.500 0.025 0.000 2.159 40 R HA -0.155 4.184 4.340 -0.002 0.000 0.237 40 R C 0.899 176.992 176.300 -0.345 0.000 1.131 40 R CA 1.222 57.197 56.100 -0.208 0.000 0.982 40 R CB -0.030 30.044 30.300 -0.378 0.000 0.868 40 R HN 0.217 nan 8.270 nan 0.000 0.453 41 F N -1.227 118.642 119.950 -0.134 0.000 2.797 41 F HA 0.149 4.674 4.527 -0.002 0.000 0.302 41 F C 0.301 175.581 175.800 -0.867 0.000 1.130 41 F CA 0.319 57.998 58.000 -0.535 0.000 1.387 41 F CB 0.492 39.060 39.000 -0.719 0.000 1.107 41 F HN -0.062 nan 8.300 nan 0.000 0.577 42 F N -0.872 119.075 119.950 -0.005 0.000 2.802 42 F HA 0.147 4.673 4.527 -0.002 0.000 0.346 42 F C 1.430 177.203 175.800 -0.045 0.000 1.229 42 F CA -0.704 57.162 58.000 -0.224 0.000 1.142 42 F CB -0.438 38.282 39.000 -0.467 0.000 1.146 42 F HN -0.021 nan 8.300 nan 0.000 0.510 43 E N -0.236 120.081 120.200 0.196 0.000 2.481 43 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 43 E C 1.193 177.935 176.600 0.236 0.000 1.047 43 E CA 1.032 57.534 56.400 0.170 0.000 0.867 43 E CB -0.648 29.104 29.700 0.086 0.000 0.858 43 E HN 0.764 nan 8.360 nan 0.000 0.513 44 H N -1.762 117.364 119.070 0.093 0.000 2.555 44 H HA 0.085 4.640 4.556 -0.002 0.000 0.269 44 H C 0.953 176.507 175.328 0.377 0.000 0.988 44 H CA -0.090 56.063 56.048 0.176 0.000 1.178 44 H CB -0.063 29.781 29.762 0.136 0.000 1.373 44 H HN 0.019 nan 8.280 nan 0.000 0.588 45 F N 1.669 121.552 119.950 -0.111 0.000 2.710 45 F HA 0.286 4.812 4.527 -0.002 0.000 0.298 45 F C 1.682 177.465 175.800 -0.028 0.000 1.137 45 F CA 0.721 58.648 58.000 -0.122 0.000 1.444 45 F CB 0.041 39.004 39.000 -0.062 0.000 1.111 45 F HN 0.582 nan 8.300 nan 0.000 0.580 46 G N 0.027 108.942 108.800 0.192 0.000 2.428 46 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.202 46 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.202 46 G C -0.988 173.970 174.900 0.097 0.000 1.247 46 G CA -0.584 44.583 45.100 0.111 0.000 1.020 46 G HN 0.153 nan 8.290 nan 0.000 0.529 47 D N 0.445 120.884 120.400 0.064 0.000 2.426 47 D HA 0.304 4.943 4.640 -0.002 0.000 0.261 47 D C 1.203 177.535 176.300 0.053 0.000 1.245 47 D CA 0.416 54.446 54.000 0.050 0.000 0.917 47 D CB -0.084 40.735 40.800 0.033 0.000 1.123 47 D HN 0.508 nan 8.370 nan 0.000 0.508 48 L N 3.423 124.679 121.223 0.056 0.000 3.141 48 L HA 0.159 4.498 4.340 -0.002 0.000 0.267 48 L C 1.577 178.465 176.870 0.031 0.000 1.281 48 L CA -0.307 54.562 54.840 0.049 0.000 1.037 48 L CB 0.198 42.297 42.059 0.067 0.000 1.407 48 L HN 0.321 nan 8.230 nan 0.000 0.566 49 S N 0.788 116.503 115.700 0.025 0.000 2.368 49 S HA -0.030 4.439 4.470 -0.002 0.000 0.224 49 S C 0.812 175.418 174.600 0.009 0.000 1.029 49 S CA 1.063 59.274 58.200 0.018 0.000 0.988 49 S CB -0.170 63.039 63.200 0.016 0.000 0.838 49 S HN 0.732 nan 8.310 nan 0.000 0.462 50 N N -1.054 117.649 118.700 0.005 0.000 2.774 50 N HA 0.451 5.190 4.740 -0.002 0.000 0.264 50 N C 0.596 176.100 175.510 -0.010 0.000 1.415 50 N CA 0.011 53.059 53.050 -0.004 0.000 0.815 50 N CB 1.160 39.645 38.487 -0.003 0.000 1.514 50 N HN -0.032 nan 8.380 nan 0.000 0.523 51 A N 0.473 123.282 122.820 -0.018 0.000 1.927 51 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 51 A C 1.396 178.968 177.584 -0.020 0.000 1.185 51 A CA 2.147 54.168 52.037 -0.025 0.000 0.639 51 A CB -0.707 18.275 19.000 -0.030 0.000 0.820 51 A HN 0.776 nan 8.150 nan 0.000 0.451 52 D N -0.297 120.094 120.400 -0.015 0.000 2.091 52 D HA 0.017 4.656 4.640 -0.002 0.000 0.199 52 D C 2.337 178.631 176.300 -0.009 0.000 0.980 52 D CA 1.416 55.408 54.000 -0.013 0.000 0.831 52 D CB -0.664 40.129 40.800 -0.012 0.000 0.987 52 D HN 0.409 nan 8.370 nan 0.000 0.460 53 A N 1.001 123.819 122.820 -0.004 0.000 1.971 53 A HA -0.207 4.112 4.320 -0.002 0.000 0.222 53 A C 2.517 180.105 177.584 0.007 0.000 1.182 53 A CA 1.663 53.702 52.037 0.003 0.000 0.649 53 A CB -0.771 18.235 19.000 0.009 0.000 0.818 53 A HN 0.179 nan 8.150 nan 0.000 0.458 54 V N -0.780 119.136 119.914 0.003 0.000 2.407 54 V HA -0.185 3.933 4.120 -0.002 0.000 0.245 54 V C 2.509 178.601 176.094 -0.003 0.000 1.041 54 V CA 1.725 64.028 62.300 0.005 0.000 1.040 54 V CB -0.574 31.244 31.823 -0.009 0.000 0.671 54 V HN 0.484 nan 8.190 nan 0.000 0.455 55 M N 0.515 120.107 119.600 -0.012 0.000 2.319 55 M HA -0.002 4.476 4.480 -0.002 0.000 0.265 55 M C 1.540 177.832 176.300 -0.013 0.000 1.068 55 M CA 1.177 56.468 55.300 -0.015 0.000 1.118 55 M CB -1.248 31.341 32.600 -0.019 0.000 1.395 55 M HN 0.395 nan 8.290 nan 0.000 0.435 56 N N 0.115 118.808 118.700 -0.011 0.000 2.299 56 N HA -0.007 4.732 4.740 -0.002 0.000 0.187 56 N C 0.413 175.913 175.510 -0.016 0.000 1.099 56 N CA 0.039 53.081 53.050 -0.014 0.000 0.867 56 N CB -0.068 38.411 38.487 -0.012 0.000 0.974 56 N HN 0.324 nan 8.380 nan 0.000 0.477 57 N N 2.867 121.560 118.700 -0.011 0.000 2.427 57 N HA 0.045 4.784 4.740 -0.002 0.000 0.269 57 N C -1.742 173.739 175.510 -0.049 0.000 1.235 57 N CA -1.216 51.823 53.050 -0.018 0.000 0.934 57 N CB 1.582 40.075 38.487 0.011 0.000 1.121 57 N HN -0.048 nan 8.380 nan 0.000 0.480 58 P HA -0.122 nan 4.420 nan 0.000 0.215 58 P C 0.830 178.037 177.300 -0.155 0.000 1.153 58 P CA 1.686 64.733 63.100 -0.088 0.000 0.853 58 P CB 0.336 31.988 31.700 -0.080 0.000 0.788 59 K N -0.734 119.503 120.400 -0.272 0.000 2.097 59 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 59 K C 1.939 178.191 176.600 -0.580 0.000 1.049 59 K CA 1.089 57.020 56.287 -0.595 0.000 0.933 59 K CB -0.892 31.004 32.500 -1.005 0.000 0.717 59 K HN -0.013 nan 8.250 nan 0.000 0.442 60 V N 1.631 121.418 119.914 -0.212 0.000 2.216 60 V HA -0.304 3.815 4.120 -0.002 0.000 0.242 60 V C 1.990 178.123 176.094 0.065 0.000 1.042 60 V CA 1.775 64.132 62.300 0.096 0.000 0.991 60 V CB -0.459 31.427 31.823 0.105 0.000 0.633 60 V HN 0.271 nan 8.190 nan 0.000 0.449 61 K N 0.152 120.557 120.400 0.008 0.000 2.097 61 K HA -0.319 4.000 4.320 -0.002 0.000 0.214 61 K C 2.208 178.815 176.600 0.013 0.000 1.052 61 K CA 1.972 58.261 56.287 0.005 0.000 0.932 61 K CB -0.619 31.872 32.500 -0.016 0.000 0.716 61 K HN 0.524 nan 8.250 nan 0.000 0.455 62 A N 0.469 123.280 122.820 -0.015 0.000 1.908 62 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 62 A C 1.991 179.615 177.584 0.066 0.000 1.181 62 A CA 2.086 54.120 52.037 -0.006 0.000 0.627 62 A CB -0.704 18.255 19.000 -0.067 0.000 0.818 62 A HN 0.507 nan 8.150 nan 0.000 0.445 63 H N -1.028 118.065 119.070 0.038 0.000 2.372 63 H HA 0.123 4.678 4.556 -0.002 0.000 0.301 63 H C 2.113 177.528 175.328 0.146 0.000 1.065 63 H CA 1.538 57.685 56.048 0.165 0.000 1.364 63 H CB -0.456 29.546 29.762 0.401 0.000 1.406 63 H HN 0.326 nan 8.280 nan 0.000 0.521 64 G N 0.739 109.605 108.800 0.110 0.000 2.462 64 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.220 64 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.220 64 G C 1.646 176.544 174.900 -0.003 0.000 1.121 64 G CA 0.747 45.867 45.100 0.033 0.000 0.758 64 G HN 0.439 nan 8.290 nan 0.000 0.559 65 K N 0.645 121.046 120.400 0.003 0.000 2.097 65 K HA -0.034 4.284 4.320 -0.002 0.000 0.205 65 K C 2.300 178.908 176.600 0.013 0.000 1.050 65 K CA 1.067 57.361 56.287 0.012 0.000 0.938 65 K CB -0.165 32.343 32.500 0.013 0.000 0.718 65 K HN 0.223 nan 8.250 nan 0.000 0.442 66 K N 0.227 120.606 120.400 -0.035 0.000 2.155 66 K HA -0.037 4.282 4.320 -0.002 0.000 0.203 66 K C 1.973 178.562 176.600 -0.019 0.000 1.052 66 K CA 0.875 57.143 56.287 -0.033 0.000 0.948 66 K CB 0.162 32.622 32.500 -0.066 0.000 0.728 66 K HN -0.027 nan 8.250 nan 0.000 0.448 67 V N 1.479 121.345 119.914 -0.080 0.000 2.453 67 V HA -0.179 3.939 4.120 -0.002 0.000 0.247 67 V C 2.033 178.225 176.094 0.163 0.000 1.048 67 V CA 1.406 63.726 62.300 0.034 0.000 1.049 67 V CB -0.219 31.615 31.823 0.017 0.000 0.672 67 V HN 0.263 nan 8.190 nan 0.000 0.457 68 L N -0.681 120.626 121.223 0.139 0.000 2.418 68 L HA -0.038 4.301 4.340 -0.002 0.000 0.218 68 L C 2.167 179.226 176.870 0.315 0.000 1.125 68 L CA 0.857 55.840 54.840 0.238 0.000 0.835 68 L CB -0.273 41.883 42.059 0.162 0.000 0.953 68 L HN 0.365 nan 8.230 nan 0.000 0.454 69 D N -0.633 119.892 120.400 0.209 0.000 2.097 69 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 69 D C 2.158 178.584 176.300 0.210 0.000 0.984 69 D CA 1.823 55.939 54.000 0.193 0.000 0.826 69 D CB 0.304 41.172 40.800 0.112 0.000 0.973 69 D HN 0.365 nan 8.370 nan 0.000 0.460 70 S N -0.277 115.542 115.700 0.198 0.000 2.461 70 S HA -0.093 4.376 4.470 -0.002 0.000 0.228 70 S C 1.886 176.644 174.600 0.264 0.000 1.005 70 S CA 0.078 58.377 58.200 0.164 0.000 0.942 70 S CB -0.577 62.716 63.200 0.156 0.000 0.776 70 S HN 0.193 nan 8.310 nan 0.000 0.514 71 F N 2.282 122.365 119.950 0.222 0.000 2.146 71 F HA -0.012 4.514 4.527 -0.001 0.000 0.298 71 F C 2.830 178.700 175.800 0.117 0.000 1.096 71 F CA 1.221 59.344 58.000 0.205 0.000 1.275 71 F CB -0.486 38.620 39.000 0.176 0.000 1.008 71 F HN 0.240 nan 8.300 nan 0.000 0.480 72 S N 0.644 116.629 115.700 0.475 0.000 2.351 72 S HA -0.284 4.185 4.470 -0.002 0.000 0.220 72 S C 1.710 176.446 174.600 0.225 0.000 1.035 72 S CA 1.948 60.444 58.200 0.494 0.000 1.031 72 S CB -0.719 62.812 63.200 0.552 0.000 0.928 72 S HN 0.665 nan 8.310 nan 0.000 0.433 73 N N 0.614 119.400 118.700 0.144 0.000 2.550 73 N HA 0.090 4.828 4.740 -0.002 0.000 0.186 73 N C 1.406 176.895 175.510 -0.035 0.000 1.110 73 N CA 1.185 54.276 53.050 0.068 0.000 0.912 73 N CB -0.789 37.704 38.487 0.009 0.000 0.968 73 N HN 0.339 nan 8.380 nan 0.000 0.448 74 G N 0.090 108.825 108.800 -0.108 0.000 2.448 74 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.218 74 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.218 74 G C 1.432 176.259 174.900 -0.121 0.000 1.135 74 G CA 0.475 45.464 45.100 -0.184 0.000 0.784 74 G HN 0.193 nan 8.290 nan 0.000 0.543 75 M N 0.461 119.974 119.600 -0.144 0.000 2.175 75 M HA 0.051 4.530 4.480 -0.002 0.000 0.264 75 M C 2.138 178.397 176.300 -0.069 0.000 1.063 75 M CA 1.089 56.276 55.300 -0.189 0.000 1.119 75 M CB -0.697 31.701 32.600 -0.337 0.000 1.377 75 M HN 0.142 nan 8.290 nan 0.000 0.415 76 K N -0.434 119.979 120.400 0.021 0.000 2.525 76 K HA -0.025 4.294 4.320 -0.002 0.000 0.192 76 K C 0.038 176.491 176.600 -0.246 0.000 1.029 76 K CA 0.493 56.745 56.287 -0.059 0.000 1.029 76 K CB 0.108 32.580 32.500 -0.046 0.000 0.814 76 K HN 0.506 nan 8.250 nan 0.000 0.503 77 H N 0.209 119.219 119.070 -0.100 0.000 2.379 77 H HA 0.131 4.685 4.556 -0.002 0.000 0.229 77 H C 0.606 175.872 175.328 -0.103 0.000 1.423 77 H CA -0.174 55.814 56.048 -0.101 0.000 1.375 77 H CB 0.488 30.173 29.762 -0.128 0.000 1.592 77 H HN 0.011 nan 8.280 nan 0.000 0.507 78 L N 0.199 121.409 121.223 -0.021 0.000 2.249 78 L HA -0.070 4.269 4.340 -0.002 0.000 0.207 78 L C 1.422 178.269 176.870 -0.038 0.000 1.090 78 L CA 1.242 56.053 54.840 -0.048 0.000 0.802 78 L CB 0.074 42.083 42.059 -0.084 0.000 0.947 78 L HN 0.431 nan 8.230 nan 0.000 0.453 79 D N -1.796 118.585 120.400 -0.031 0.000 2.289 79 D HA -0.090 4.549 4.640 -0.002 0.000 0.207 79 D C 0.661 176.951 176.300 -0.017 0.000 0.966 79 D CA 0.151 54.136 54.000 -0.026 0.000 0.868 79 D CB -0.051 40.732 40.800 -0.027 0.000 0.943 79 D HN 0.101 nan 8.370 nan 0.000 0.514 80 D N -0.745 119.650 120.400 -0.009 0.000 2.193 80 D HA 0.433 5.072 4.640 -0.002 0.000 0.249 80 D C 0.001 176.294 176.300 -0.010 0.000 1.034 80 D CA -0.696 53.298 54.000 -0.011 0.000 0.902 80 D CB 1.956 42.755 40.800 -0.002 0.000 1.182 80 D HN 0.078 nan 8.370 nan 0.000 0.436 81 L N 2.479 123.692 121.223 -0.016 0.000 1.382 81 L HA 0.122 4.461 4.340 -0.002 0.000 0.119 81 L C 1.688 178.594 176.870 0.060 0.000 1.393 81 L CA 0.225 55.090 54.840 0.042 0.000 1.170 81 L CB -0.538 41.553 42.059 0.054 0.000 2.429 81 L HN 0.392 nan 8.230 nan 0.000 0.470 82 K N 0.241 120.626 120.400 -0.025 0.000 2.148 82 K HA -0.202 4.117 4.320 -0.002 0.000 0.213 82 K C 1.548 178.066 176.600 -0.136 0.000 1.050 82 K CA 2.014 58.213 56.287 -0.146 0.000 0.932 82 K CB -0.708 31.671 32.500 -0.202 0.000 0.717 82 K HN 0.575 nan 8.250 nan 0.000 0.462 83 G N -0.402 108.336 108.800 -0.103 0.000 2.595 83 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.213 83 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.213 83 G C 1.363 176.172 174.900 -0.151 0.000 1.141 83 G CA 0.412 45.446 45.100 -0.111 0.000 0.806 83 G HN 0.167 nan 8.290 nan 0.000 0.530 84 T N 0.917 115.344 114.554 -0.213 0.000 2.833 84 T HA -0.033 4.316 4.350 -0.002 0.000 0.269 84 T C 1.680 176.053 174.700 -0.545 0.000 1.054 84 T CA 0.868 62.706 62.100 -0.437 0.000 1.135 84 T CB -0.240 68.276 68.868 -0.586 0.000 0.869 84 T HN 0.252 nan 8.240 nan 0.000 0.466 85 F N 0.577 120.438 119.950 -0.148 0.000 2.717 85 F HA 0.466 4.991 4.527 -0.002 0.000 0.295 85 F C 2.275 178.015 175.800 -0.101 0.000 1.117 85 F CA -0.297 57.626 58.000 -0.129 0.000 1.361 85 F CB -0.683 38.224 39.000 -0.155 0.000 1.112 85 F HN 0.045 nan 8.300 nan 0.000 0.594 86 A N 0.836 123.668 122.820 0.021 0.000 1.957 86 A HA -0.352 3.967 4.320 -0.002 0.000 0.224 86 A C 2.286 179.884 177.584 0.023 0.000 1.287 86 A CA 2.665 54.694 52.037 -0.013 0.000 0.682 86 A CB -0.835 18.128 19.000 -0.060 0.000 0.833 86 A HN 0.454 nan 8.150 nan 0.000 0.482 87 Q N -0.399 119.408 119.800 0.013 0.000 2.402 87 Q HA 0.169 4.508 4.340 -0.002 0.000 0.206 87 Q C 1.686 177.714 176.000 0.047 0.000 0.919 87 Q CA 1.061 56.875 55.803 0.018 0.000 0.923 87 Q CB -0.529 28.204 28.738 -0.009 0.000 1.048 87 Q HN 0.663 nan 8.270 nan 0.000 0.515 88 L N 0.970 122.248 121.223 0.090 0.000 2.395 88 L HA 0.017 4.356 4.340 -0.002 0.000 0.218 88 L C 2.453 179.457 176.870 0.224 0.000 1.130 88 L CA 0.880 55.815 54.840 0.157 0.000 0.826 88 L CB -0.210 41.999 42.059 0.250 0.000 0.941 88 L HN 0.230 nan 8.230 nan 0.000 0.451 89 S N 0.223 116.017 115.700 0.157 0.000 2.345 89 S HA -0.223 4.246 4.470 -0.002 0.000 0.219 89 S C 1.831 176.538 174.600 0.177 0.000 1.031 89 S CA 1.483 59.783 58.200 0.166 0.000 0.984 89 S CB 0.040 63.326 63.200 0.143 0.000 0.874 89 S HN 0.428 nan 8.310 nan 0.000 0.451 90 E N 0.355 120.622 120.200 0.112 0.000 2.113 90 E HA -0.246 4.103 4.350 -0.002 0.000 0.210 90 E C 1.921 178.566 176.600 0.075 0.000 1.040 90 E CA 1.902 58.348 56.400 0.076 0.000 0.847 90 E CB -0.505 29.217 29.700 0.037 0.000 0.755 90 E HN 0.488 nan 8.360 nan 0.000 0.459 91 L N -0.327 120.924 121.223 0.046 0.000 1.973 91 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 91 L C 2.179 179.030 176.870 -0.032 0.000 1.073 91 L CA 2.376 57.191 54.840 -0.042 0.000 0.746 91 L CB -0.618 41.355 42.059 -0.143 0.000 0.891 91 L HN 0.269 nan 8.230 nan 0.000 0.433 92 H N -2.078 117.062 119.070 0.116 0.000 2.321 92 H HA -0.143 4.412 4.556 -0.002 0.000 0.300 92 H C 2.129 177.580 175.328 0.205 0.000 1.087 92 H CA 2.088 58.232 56.048 0.161 0.000 1.319 92 H CB -0.449 29.479 29.762 0.277 0.000 1.379 92 H HN 0.377 nan 8.280 nan 0.000 0.501 93 C N 0.145 119.674 119.300 0.382 0.000 2.626 93 C HA 0.054 4.513 4.460 -0.002 0.000 0.266 93 C C 1.382 176.645 174.990 0.455 0.000 1.317 93 C CA 0.339 59.603 59.018 0.409 0.000 1.716 93 C CB -0.236 27.766 27.740 0.437 0.000 1.819 93 C HN 0.571 nan 8.230 nan 0.000 0.578 94 D N -1.068 119.482 120.400 0.249 0.000 2.348 94 D HA 0.061 4.700 4.640 -0.002 0.000 0.283 94 D C 2.049 178.299 176.300 -0.084 0.000 1.096 94 D CA 0.503 54.583 54.000 0.133 0.000 0.863 94 D CB 0.286 41.152 40.800 0.110 0.000 1.465 94 D HN 0.142 nan 8.370 nan 0.000 0.515 95 K N 0.115 120.481 120.400 -0.057 0.000 2.240 95 K HA 0.275 4.594 4.320 -0.002 0.000 0.202 95 K C 2.062 178.597 176.600 -0.109 0.000 1.053 95 K CA 0.250 56.475 56.287 -0.104 0.000 0.973 95 K CB 0.283 32.744 32.500 -0.065 0.000 0.924 95 K HN 0.131 nan 8.250 nan 0.000 0.477 96 L N -0.326 120.882 121.223 -0.026 0.000 2.249 96 L HA 0.066 4.405 4.340 -0.002 0.000 0.207 96 L C -0.129 176.867 176.870 0.211 0.000 1.090 96 L CA 0.314 55.181 54.840 0.046 0.000 0.802 96 L CB -0.237 41.812 42.059 -0.016 0.000 0.947 96 L HN 0.322 nan 8.230 nan 0.000 0.453 97 H N -0.580 118.545 119.070 0.092 0.000 2.982 97 H HA -0.080 4.475 4.556 -0.002 0.000 0.336 97 H C -0.946 174.437 175.328 0.092 0.000 1.302 97 H CA -0.262 55.838 56.048 0.086 0.000 1.204 97 H CB -1.877 27.935 29.762 0.084 0.000 1.502 97 H HN -0.067 nan 8.280 nan 0.000 0.446 98 V N 0.671 120.612 119.914 0.045 0.000 2.481 98 V HA 0.146 4.265 4.120 -0.002 0.000 0.286 98 V C 1.140 177.112 176.094 -0.204 0.000 1.042 98 V CA -0.705 61.480 62.300 -0.192 0.000 0.928 98 V CB 1.906 33.481 31.823 -0.415 0.000 0.986 98 V HN 0.447 nan 8.190 nan 0.000 0.462 99 D N 6.486 126.781 120.400 -0.174 0.000 2.390 99 D HA 0.103 4.742 4.640 -0.002 0.000 0.249 99 D C -1.387 174.656 176.300 -0.428 0.000 1.144 99 D CA -1.376 52.494 54.000 -0.215 0.000 0.880 99 D CB 2.094 42.823 40.800 -0.117 0.000 1.182 99 D HN 0.270 nan 8.370 nan 0.000 0.451 100 P HA -0.209 nan 4.420 nan 0.000 0.219 100 P C 0.988 178.025 177.300 -0.439 0.000 1.144 100 P CA 0.988 63.754 63.100 -0.557 0.000 0.806 100 P CB 0.327 31.999 31.700 -0.047 0.000 0.771 101 E N 0.610 120.664 120.200 -0.244 0.000 2.209 101 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 101 E C 1.651 178.167 176.600 -0.140 0.000 0.993 101 E CA 1.352 57.674 56.400 -0.129 0.000 0.819 101 E CB -0.846 28.808 29.700 -0.076 0.000 0.745 101 E HN 0.264 nan 8.360 nan 0.000 0.477 102 N N -0.574 117.978 118.700 -0.246 0.000 2.446 102 N HA -0.072 4.667 4.740 -0.002 0.000 0.179 102 N C 1.086 176.549 175.510 -0.078 0.000 1.054 102 N CA 0.590 53.547 53.050 -0.156 0.000 0.905 102 N CB -0.116 38.305 38.487 -0.110 0.000 0.973 102 N HN 0.222 nan 8.380 nan 0.000 0.448 103 F N 1.710 121.633 119.950 -0.044 0.000 2.186 103 F HA 0.034 4.560 4.527 -0.002 0.000 0.299 103 F C 2.609 178.394 175.800 -0.025 0.000 1.090 103 F CA 0.412 58.377 58.000 -0.057 0.000 1.307 103 F CB -0.787 38.163 39.000 -0.083 0.000 1.019 103 F HN -0.044 nan 8.300 nan 0.000 0.489 104 R N 0.566 121.148 120.500 0.137 0.000 2.092 104 R HA -0.073 4.266 4.340 -0.002 0.000 0.231 104 R C 2.153 178.478 176.300 0.041 0.000 1.119 104 R CA 0.947 57.098 56.100 0.084 0.000 0.970 104 R CB -0.383 29.948 30.300 0.052 0.000 0.864 104 R HN 0.271 nan 8.270 nan 0.000 0.440 105 L N 0.345 121.554 121.223 -0.022 0.000 2.046 105 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 105 L C 2.335 179.193 176.870 -0.021 0.000 1.077 105 L CA 0.906 55.679 54.840 -0.112 0.000 0.747 105 L CB -0.528 41.340 42.059 -0.318 0.000 0.896 105 L HN 0.316 nan 8.230 nan 0.000 0.432 106 L N 0.243 121.483 121.223 0.028 0.000 2.093 106 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 106 L C 2.307 179.211 176.870 0.057 0.000 1.085 106 L CA 2.037 56.913 54.840 0.061 0.000 0.755 106 L CB -1.034 41.080 42.059 0.092 0.000 0.904 106 L HN 0.102 nan 8.230 nan 0.000 0.435 107 G N -0.778 108.073 108.800 0.085 0.000 2.422 107 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.218 107 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.218 107 G C 1.417 176.366 174.900 0.082 0.000 1.146 107 G CA 0.964 46.123 45.100 0.099 0.000 0.769 107 G HN 0.593 nan 8.290 nan 0.000 0.547 108 N N -0.275 118.471 118.700 0.077 0.000 2.331 108 N HA -0.029 4.710 4.740 -0.002 0.000 0.180 108 N C 2.139 177.686 175.510 0.061 0.000 1.019 108 N CA 0.449 53.546 53.050 0.078 0.000 0.881 108 N CB 0.127 38.664 38.487 0.084 0.000 0.972 108 N HN 0.186 nan 8.380 nan 0.000 0.435 109 V N 1.383 121.335 119.914 0.063 0.000 2.307 109 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 109 V C 2.221 178.292 176.094 -0.039 0.000 1.045 109 V CA 0.983 63.304 62.300 0.035 0.000 1.024 109 V CB -0.531 31.325 31.823 0.055 0.000 0.651 109 V HN 0.296 nan 8.190 nan 0.000 0.449 110 L N 0.483 121.675 121.223 -0.053 0.000 2.010 110 L HA -0.204 4.135 4.340 -0.002 0.000 0.219 110 L C 2.443 179.225 176.870 -0.146 0.000 1.077 110 L CA 2.053 56.821 54.840 -0.120 0.000 0.773 110 L CB -1.011 40.943 42.059 -0.175 0.000 0.892 110 L HN 0.174 nan 8.230 nan 0.000 0.436 111 V N -1.147 118.719 119.914 -0.079 0.000 2.287 111 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 111 V C 2.603 178.539 176.094 -0.264 0.000 1.053 111 V CA 1.642 63.870 62.300 -0.119 0.000 1.027 111 V CB -0.529 31.335 31.823 0.068 0.000 0.646 111 V HN 0.355 nan 8.190 nan 0.000 0.447 112 V N -0.561 119.265 119.914 -0.146 0.000 2.490 112 V HA -0.199 3.920 4.120 -0.002 0.000 0.250 112 V C 2.368 178.341 176.094 -0.202 0.000 1.061 112 V CA 1.658 63.872 62.300 -0.144 0.000 1.064 112 V CB -0.273 31.513 31.823 -0.062 0.000 0.670 112 V HN 0.408 nan 8.190 nan 0.000 0.461 113 V N -0.301 119.484 119.914 -0.216 0.000 2.307 113 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 113 V C 2.305 178.178 176.094 -0.369 0.000 1.045 113 V CA 1.840 63.989 62.300 -0.251 0.000 1.024 113 V CB -0.430 31.234 31.823 -0.264 0.000 0.651 113 V HN 0.434 nan 8.190 nan 0.000 0.449 114 L N 0.135 121.079 121.223 -0.465 0.000 1.990 114 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 114 L C 2.761 179.258 176.870 -0.622 0.000 1.072 114 L CA 1.939 56.442 54.840 -0.563 0.000 0.755 114 L CB -0.903 40.701 42.059 -0.758 0.000 0.889 114 L HN 0.378 nan 8.230 nan 0.000 0.432 115 A N -0.297 122.023 122.820 -0.833 0.000 1.908 115 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 115 A C 2.441 179.937 177.584 -0.147 0.000 1.181 115 A CA 1.893 53.659 52.037 -0.453 0.000 0.627 115 A CB -0.635 18.208 19.000 -0.260 0.000 0.818 115 A HN 0.354 nan 8.150 nan 0.000 0.445 116 R N -1.294 119.127 120.500 -0.132 0.000 2.081 116 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 116 R C 2.121 178.403 176.300 -0.030 0.000 1.131 116 R CA 1.683 57.756 56.100 -0.045 0.000 0.960 116 R CB -0.432 29.858 30.300 -0.015 0.000 0.856 116 R HN 0.791 nan 8.270 nan 0.000 0.436 117 H N -1.573 117.329 119.070 -0.280 0.000 2.299 117 H HA -0.102 4.453 4.556 -0.001 0.000 0.302 117 H C 0.891 176.006 175.328 -0.356 0.000 1.078 117 H CA 1.628 57.428 56.048 -0.414 0.000 1.323 117 H CB 0.052 29.397 29.762 -0.695 0.000 1.381 117 H HN 0.463 nan 8.280 nan 0.000 0.498 118 H N -0.181 118.971 119.070 0.138 0.000 2.505 118 H HA 0.166 4.721 4.556 -0.002 0.000 0.289 118 H C 1.465 176.894 175.328 0.168 0.000 1.052 118 H CA -0.216 55.935 56.048 0.173 0.000 1.156 118 H CB 0.527 30.491 29.762 0.337 0.000 1.507 118 H HN 0.501 nan 8.280 nan 0.000 0.548 119 G N 1.774 110.675 108.800 0.169 0.000 2.684 119 G HA2 -0.504 3.455 3.960 -0.002 0.000 0.342 119 G HA3 -0.504 3.455 3.960 -0.002 0.000 0.342 119 G C 0.936 175.945 174.900 0.182 0.000 1.316 119 G CA 1.048 46.228 45.100 0.134 0.000 0.994 119 G HN 0.567 nan 8.290 nan 0.000 0.541 120 N N 0.999 119.784 118.700 0.142 0.000 2.521 120 N HA 0.145 4.884 4.740 -0.002 0.000 0.188 120 N C 1.954 177.554 175.510 0.150 0.000 1.146 120 N CA 0.766 53.894 53.050 0.129 0.000 0.893 120 N CB 0.077 38.615 38.487 0.085 0.000 0.975 120 N HN 0.639 nan 8.380 nan 0.000 0.451 121 E N -0.036 120.293 120.200 0.215 0.000 2.072 121 E HA -0.094 4.255 4.350 -0.002 0.000 0.190 121 E C -0.081 176.664 176.600 0.242 0.000 0.982 121 E CA 0.518 57.067 56.400 0.249 0.000 0.803 121 E CB 0.095 30.008 29.700 0.355 0.000 0.755 121 E HN 0.279 nan 8.360 nan 0.000 0.453 122 F N 2.861 122.886 119.950 0.124 0.000 2.678 122 F HA 0.014 4.540 4.527 -0.002 0.000 0.358 122 F C 0.163 175.951 175.800 -0.020 0.000 1.256 122 F CA -0.183 57.807 58.000 -0.016 0.000 1.278 122 F CB -0.402 38.592 39.000 -0.010 0.000 1.681 122 F HN -0.192 nan 8.300 nan 0.000 0.661 123 T N 2.183 116.645 114.554 -0.153 0.000 2.868 123 T HA 0.215 4.564 4.350 -0.002 0.000 0.292 123 T C -1.515 173.065 174.700 -0.200 0.000 1.028 123 T CA -1.658 60.377 62.100 -0.108 0.000 1.059 123 T CB 1.190 70.017 68.868 -0.067 0.000 0.991 123 T HN 0.136 nan 8.240 nan 0.000 0.531 124 P HA -0.176 nan 4.420 nan 0.000 0.218 124 P C 1.733 178.962 177.300 -0.118 0.000 1.154 124 P CA 0.719 63.769 63.100 -0.084 0.000 0.872 124 P CB -0.263 31.418 31.700 -0.032 0.000 0.790 125 V N -0.408 119.440 119.914 -0.110 0.000 2.214 125 V HA -0.246 3.872 4.120 -0.002 0.000 0.244 125 V C 2.398 178.394 176.094 -0.163 0.000 1.045 125 V CA 1.927 64.166 62.300 -0.102 0.000 0.993 125 V CB -1.561 30.220 31.823 -0.070 0.000 0.633 125 V HN 0.048 nan 8.190 nan 0.000 0.449 126 L N 0.073 121.149 121.223 -0.246 0.000 2.137 126 L HA -0.257 4.082 4.340 -0.002 0.000 0.213 126 L C 2.496 179.081 176.870 -0.475 0.000 1.085 126 L CA 2.319 56.952 54.840 -0.345 0.000 0.760 126 L CB -1.092 40.679 42.059 -0.481 0.000 0.893 126 L HN 0.559 nan 8.230 nan 0.000 0.434 127 Q N -1.105 118.289 119.800 -0.677 0.000 2.020 127 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 127 Q C 2.159 178.125 176.000 -0.057 0.000 0.982 127 Q CA 1.922 57.461 55.803 -0.440 0.000 0.838 127 Q CB -0.176 28.403 28.738 -0.265 0.000 0.899 127 Q HN 0.598 nan 8.270 nan 0.000 0.423 128 A N 1.244 124.025 122.820 -0.066 0.000 1.883 128 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 128 A C 1.718 179.309 177.584 0.011 0.000 1.186 128 A CA 1.975 54.008 52.037 -0.007 0.000 0.624 128 A CB -0.838 18.150 19.000 -0.021 0.000 0.822 128 A HN 0.519 nan 8.150 nan 0.000 0.444 129 D N -1.060 119.333 120.400 -0.012 0.000 2.104 129 D HA -0.149 4.490 4.640 -0.002 0.000 0.194 129 D C 1.599 177.899 176.300 -0.001 0.000 0.994 129 D CA 1.220 55.210 54.000 -0.018 0.000 0.830 129 D CB -0.495 40.286 40.800 -0.032 0.000 0.959 129 D HN 0.460 nan 8.370 nan 0.000 0.452 130 F N 1.327 121.249 119.950 -0.045 0.000 2.269 130 F HA -0.139 4.387 4.527 -0.001 0.000 0.301 130 F C 2.519 178.370 175.800 0.086 0.000 1.082 130 F CA 0.926 58.953 58.000 0.046 0.000 1.360 130 F CB 0.106 39.171 39.000 0.109 0.000 1.041 130 F HN -0.091 nan 8.300 nan 0.000 0.512 131 Q N 0.433 120.378 119.800 0.242 0.000 2.079 131 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 131 Q C 2.138 178.193 176.000 0.093 0.000 0.974 131 Q CA 1.396 57.300 55.803 0.169 0.000 0.840 131 Q CB -0.491 28.320 28.738 0.122 0.000 0.898 131 Q HN 0.434 nan 8.270 nan 0.000 0.430 132 K N 0.173 120.598 120.400 0.042 0.000 2.113 132 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 132 K C 2.217 178.800 176.600 -0.028 0.000 1.047 132 K CA 1.326 57.613 56.287 -0.000 0.000 0.928 132 K CB -0.243 32.243 32.500 -0.023 0.000 0.716 132 K HN -0.022 nan 8.250 nan 0.000 0.446 133 V N 1.328 121.206 119.914 -0.061 0.000 2.244 133 V HA -0.239 3.880 4.120 -0.002 0.000 0.244 133 V C 2.414 178.492 176.094 -0.027 0.000 1.042 133 V CA 1.947 64.175 62.300 -0.121 0.000 1.006 133 V CB -0.306 31.339 31.823 -0.297 0.000 0.641 133 V HN 0.295 nan 8.190 nan 0.000 0.446 134 V N -0.479 119.519 119.914 0.140 0.000 2.295 134 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 134 V C 2.496 178.642 176.094 0.086 0.000 1.049 134 V CA 2.045 64.480 62.300 0.226 0.000 1.024 134 V CB -1.601 30.403 31.823 0.302 0.000 0.648 134 V HN 0.409 nan 8.190 nan 0.000 0.447 135 A N 1.366 124.225 122.820 0.066 0.000 1.927 135 A HA -0.096 4.223 4.320 -0.002 0.000 0.220 135 A C 2.417 179.996 177.584 -0.007 0.000 1.185 135 A CA 2.561 54.620 52.037 0.036 0.000 0.639 135 A CB -1.641 17.380 19.000 0.035 0.000 0.820 135 A HN 0.824 nan 8.150 nan 0.000 0.451 136 G N -0.994 107.779 108.800 -0.044 0.000 2.402 136 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.216 136 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.216 136 G C 1.499 176.294 174.900 -0.175 0.000 1.162 136 G CA 1.121 46.169 45.100 -0.085 0.000 0.777 136 G HN 0.337 nan 8.290 nan 0.000 0.539 137 V N 1.557 121.306 119.914 -0.275 0.000 2.358 137 V HA -0.109 4.009 4.120 -0.002 0.000 0.246 137 V C 3.315 179.139 176.094 -0.450 0.000 1.047 137 V CA 1.966 63.927 62.300 -0.566 0.000 1.035 137 V CB -0.802 30.589 31.823 -0.720 0.000 0.658 137 V HN 0.468 nan 8.190 nan 0.000 0.452 138 A N 0.607 123.317 122.820 -0.183 0.000 1.858 138 A HA -0.248 4.070 4.320 -0.002 0.000 0.216 138 A C 2.046 179.646 177.584 0.027 0.000 1.190 138 A CA 2.236 54.255 52.037 -0.029 0.000 0.617 138 A CB -0.767 18.300 19.000 0.111 0.000 0.827 138 A HN 0.580 nan 8.150 nan 0.000 0.443 139 N N 0.387 119.100 118.700 0.021 0.000 2.166 139 N HA -0.078 4.661 4.740 -0.002 0.000 0.186 139 N C 1.703 177.269 175.510 0.094 0.000 1.019 139 N CA 1.582 54.674 53.050 0.071 0.000 0.856 139 N CB -0.526 37.994 38.487 0.055 0.000 0.993 139 N HN 0.494 nan 8.380 nan 0.000 0.426 140 A N 0.046 122.860 122.820 -0.010 0.000 2.016 140 A HA 0.071 4.390 4.320 -0.002 0.000 0.217 140 A C 2.260 179.829 177.584 -0.024 0.000 1.162 140 A CA 0.529 52.568 52.037 0.002 0.000 0.662 140 A CB -0.437 18.519 19.000 -0.073 0.000 0.812 140 A HN 0.162 nan 8.150 nan 0.000 0.450 141 L N -0.302 120.800 121.223 -0.202 0.000 1.988 141 L HA -0.010 4.329 4.340 -0.002 0.000 0.207 141 L C 2.085 178.962 176.870 0.012 0.000 1.071 141 L CA 1.374 56.034 54.840 -0.299 0.000 0.744 141 L CB -0.321 41.153 42.059 -0.976 0.000 0.893 141 L HN 0.306 nan 8.230 nan 0.000 0.433 142 A N -1.906 121.044 122.820 0.216 0.000 3.046 142 A HA -0.048 4.271 4.320 -0.002 0.000 0.259 142 A C 0.881 178.609 177.584 0.239 0.000 1.843 142 A CA 0.331 52.582 52.037 0.356 0.000 1.451 142 A CB -0.937 18.293 19.000 0.384 0.000 1.025 142 A HN 0.503 nan 8.150 nan 0.000 0.625 143 H N -0.006 119.136 119.070 0.121 0.000 2.422 143 H HA 0.145 4.699 4.556 -0.002 0.000 0.303 143 H C 1.748 177.106 175.328 0.051 0.000 1.033 143 H CA 1.019 57.114 56.048 0.079 0.000 1.335 143 H CB 0.259 30.049 29.762 0.047 0.000 1.458 143 H HN 0.405 nan 8.280 nan 0.000 0.556 144 K N -0.393 120.100 120.400 0.155 0.000 2.444 144 K HA -0.158 4.161 4.320 -0.002 0.000 0.200 144 K C 0.294 176.707 176.600 -0.311 0.000 1.045 144 K CA 1.467 57.736 56.287 -0.031 0.000 0.934 144 K CB -0.097 32.414 32.500 0.018 0.000 0.756 144 K HN 0.392 nan 8.250 nan 0.000 0.477 145 Y N -2.226 118.058 120.300 -0.026 0.000 3.131 145 Y HA 0.240 4.789 4.550 -0.002 0.000 0.163 145 Y C 0.909 176.759 175.900 -0.083 0.000 0.886 145 Y CA -0.267 57.767 58.100 -0.110 0.000 1.800 145 Y CB -0.128 38.177 38.460 -0.259 0.000 1.321 145 Y HN -0.131 nan 8.280 nan 0.000 0.387 146 H N 0.000 119.159 119.070 0.149 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.065 56.048 0.028 0.000 1.023 146 H CB 0.000 29.784 29.762 0.036 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496