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 1vrs_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFDAPGRSQ FVPADQAFAF DFQQNQHDLN LTWQIKDGYY LYRKQIRITP DATA SEQUENCE EHAKIADVQL PQGVWHEDEF YGKSEIYRDR LTLPVTINQA SAGATLTVTY DATA SEQUENCE QGSADAGFCY PPETKTVPLS EVVAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.832 174.900 -0.113 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 L N -0.034 121.019 121.223 -0.282 0.000 2.447 2 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 2 L C 1.760 178.376 176.870 -0.423 0.000 1.148 2 L CA 1.519 56.123 54.840 -0.393 0.000 0.808 2 L CB -0.437 41.290 42.059 -0.553 0.000 0.928 2 L HN 0.485 nan 8.230 nan 0.000 0.448 3 F N -1.878 118.033 119.950 -0.064 0.000 2.727 3 F HA 0.133 4.660 4.527 -0.000 0.000 0.302 3 F C 1.123 176.884 175.800 -0.064 0.000 1.097 3 F CA -0.549 57.396 58.000 -0.091 0.000 1.330 3 F CB -0.276 38.645 39.000 -0.131 0.000 1.084 3 F HN -0.016 nan 8.300 nan 0.000 0.578 4 D N 1.889 122.336 120.400 0.078 0.000 2.994 4 D HA 0.446 5.086 4.640 -0.000 0.000 0.240 4 D C 0.124 176.442 176.300 0.029 0.000 1.195 4 D CA 0.360 54.393 54.000 0.055 0.000 0.957 4 D CB 0.034 40.855 40.800 0.035 0.000 1.105 4 D HN 0.182 nan 8.370 nan 0.000 0.477 5 A N 1.282 124.123 122.820 0.034 0.000 2.605 5 A HA 0.583 4.903 4.320 -0.000 0.000 0.294 5 A C -2.826 174.771 177.584 0.022 0.000 1.062 5 A CA -1.166 50.882 52.037 0.018 0.000 0.682 5 A CB 1.314 20.313 19.000 -0.002 0.000 1.278 5 A HN -0.057 nan 8.150 nan 0.000 0.410 6 P HA 0.518 nan 4.420 nan 0.000 0.276 6 P C 1.028 178.335 177.300 0.011 0.000 1.252 6 P CA 1.365 64.475 63.100 0.017 0.000 0.802 6 P CB 0.947 32.657 31.700 0.017 0.000 1.035 7 G N 0.200 109.006 108.800 0.011 0.000 2.184 7 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 7 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 7 G C 0.126 175.028 174.900 0.003 0.000 0.975 7 G CA -0.073 45.031 45.100 0.006 0.000 0.642 7 G HN 0.577 nan 8.290 nan 0.000 0.536 8 R N 0.005 120.509 120.500 0.006 0.000 2.562 8 R HA 0.672 5.012 4.340 -0.000 0.000 0.298 8 R C -0.563 175.730 176.300 -0.012 0.000 0.961 8 R CA -0.062 56.044 56.100 0.011 0.000 0.881 8 R CB 2.022 32.340 30.300 0.030 0.000 1.159 8 R HN 0.196 nan 8.270 nan 0.000 0.450 9 S N 0.830 116.506 115.700 -0.041 0.000 2.500 9 S HA 0.102 4.572 4.470 -0.000 0.000 0.301 9 S C 0.251 174.677 174.600 -0.291 0.000 1.092 9 S CA -0.612 57.490 58.200 -0.164 0.000 1.030 9 S CB 1.937 65.064 63.200 -0.121 0.000 1.031 9 S HN 0.773 nan 8.310 nan 0.000 0.483 10 Q N 2.885 122.211 119.800 -0.791 0.000 2.402 10 Q HA 0.229 4.569 4.340 -0.000 0.000 0.206 10 Q C -0.906 174.488 176.000 -1.011 0.000 0.919 10 Q CA 0.461 55.563 55.803 -1.168 0.000 0.923 10 Q CB 0.154 27.813 28.738 -1.798 0.000 1.048 10 Q HN 0.718 nan 8.270 nan 0.000 0.515 11 F N 0.732 120.538 119.950 -0.240 0.000 2.425 11 F HA 0.377 4.904 4.527 -0.000 0.000 0.331 11 F C 0.293 176.113 175.800 0.033 0.000 1.085 11 F CA -1.440 56.531 58.000 -0.049 0.000 1.028 11 F CB 0.780 39.647 39.000 -0.221 0.000 1.177 11 F HN -0.203 nan 8.300 nan 0.000 0.487 12 V N -0.540 119.568 119.914 0.323 0.000 3.134 12 V HA 0.650 4.770 4.120 -0.000 0.000 0.313 12 V C -2.599 173.613 176.094 0.198 0.000 1.069 12 V CA -2.661 59.722 62.300 0.138 0.000 1.048 12 V CB 0.648 32.460 31.823 -0.019 0.000 1.119 12 V HN 0.541 nan 8.190 nan 0.000 0.461 13 P HA 0.221 nan 4.420 nan 0.000 0.267 13 P C 0.751 178.084 177.300 0.056 0.000 1.200 13 P CA 0.608 63.802 63.100 0.157 0.000 0.772 13 P CB 0.629 32.379 31.700 0.084 0.000 0.855 14 A N 2.622 125.523 122.820 0.135 0.000 1.903 14 A HA -0.259 4.060 4.320 -0.000 0.000 0.219 14 A C 1.601 179.133 177.584 -0.086 0.000 1.191 14 A CA 2.219 54.188 52.037 -0.114 0.000 0.638 14 A CB -1.413 17.670 19.000 0.139 0.000 0.823 14 A HN 0.516 nan 8.150 nan 0.000 0.451 15 D N -1.427 118.992 120.400 0.031 0.000 2.378 15 D HA -0.013 4.627 4.640 -0.000 0.000 0.227 15 D C 1.837 178.124 176.300 -0.022 0.000 1.012 15 D CA 0.659 54.699 54.000 0.068 0.000 0.905 15 D CB 0.010 40.866 40.800 0.093 0.000 0.895 15 D HN 0.654 nan 8.370 nan 0.000 0.532 16 Q N -0.914 118.810 119.800 -0.126 0.000 2.392 16 Q HA 0.206 4.546 4.340 -0.000 0.000 0.219 16 Q C 1.740 177.527 176.000 -0.355 0.000 0.895 16 Q CA 0.242 55.944 55.803 -0.169 0.000 0.929 16 Q CB 0.448 29.109 28.738 -0.129 0.000 1.077 16 Q HN 0.217 nan 8.270 nan 0.000 0.532 17 A N -0.037 122.398 122.820 -0.642 0.000 1.935 17 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 17 A C 0.115 177.056 177.584 -1.071 0.000 1.178 17 A CA 0.594 51.892 52.037 -1.232 0.000 0.640 17 A CB 0.241 18.057 19.000 -1.972 0.000 0.825 17 A HN 0.248 nan 8.150 nan 0.000 0.447 18 F N -0.139 119.722 119.950 -0.148 0.000 2.564 18 F HA 0.601 5.128 4.527 -0.000 0.000 0.368 18 F C 0.358 176.238 175.800 0.134 0.000 1.127 18 F CA -1.477 56.553 58.000 0.049 0.000 1.170 18 F CB 0.621 39.712 39.000 0.151 0.000 1.397 18 F HN 0.128 nan 8.300 nan 0.000 0.493 19 A N 3.339 126.270 122.820 0.185 0.000 2.457 19 A HA 0.379 4.699 4.320 -0.000 0.000 0.298 19 A C -0.611 177.032 177.584 0.098 0.000 1.288 19 A CA -0.147 51.957 52.037 0.112 0.000 0.956 19 A CB -0.530 18.481 19.000 0.019 0.000 1.135 19 A HN 0.556 nan 8.150 nan 0.000 0.535 20 F N 2.600 122.505 119.950 -0.075 0.000 2.371 20 F HA 0.606 5.133 4.527 -0.000 0.000 0.329 20 F C 0.078 175.720 175.800 -0.264 0.000 1.107 20 F CA 0.020 57.826 58.000 -0.323 0.000 1.137 20 F CB 1.001 39.810 39.000 -0.318 0.000 1.214 20 F HN 0.593 nan 8.300 nan 0.000 0.536 21 D N 2.709 122.110 120.400 -1.665 0.000 2.742 21 D HA 0.340 4.979 4.640 -0.000 0.000 0.262 21 D C -1.723 173.857 176.300 -1.200 0.000 1.240 21 D CA -0.104 53.197 54.000 -1.165 0.000 0.752 21 D CB 1.644 42.060 40.800 -0.640 0.000 1.290 21 D HN 0.325 nan 8.370 nan 0.000 0.420 22 F N -0.611 118.929 119.950 -0.683 0.000 2.662 22 F HA 0.735 5.262 4.527 -0.000 0.000 0.312 22 F C -1.535 174.115 175.800 -0.250 0.000 1.113 22 F CA -0.640 57.091 58.000 -0.448 0.000 0.951 22 F CB 1.615 40.429 39.000 -0.309 0.000 1.344 22 F HN 0.129 nan 8.300 nan 0.000 0.462 23 Q N 1.846 121.679 119.800 0.054 0.000 2.295 23 Q HA 0.294 4.633 4.340 -0.000 0.000 0.268 23 Q C -1.912 174.159 176.000 0.118 0.000 1.010 23 Q CA -0.734 55.080 55.803 0.018 0.000 0.856 23 Q CB 3.247 31.934 28.738 -0.085 0.000 1.349 23 Q HN 0.898 nan 8.270 nan 0.000 0.412 24 Q N 2.044 121.922 119.800 0.131 0.000 2.387 24 Q HA 0.490 4.830 4.340 -0.000 0.000 0.273 24 Q C -1.386 174.641 176.000 0.045 0.000 1.089 24 Q CA -0.527 55.327 55.803 0.084 0.000 0.824 24 Q CB 1.544 30.332 28.738 0.083 0.000 1.367 24 Q HN 0.521 nan 8.270 nan 0.000 0.443 25 N N 2.716 121.436 118.700 0.034 0.000 2.701 25 N HA 0.107 4.847 4.740 -0.000 0.000 0.258 25 N C -1.119 174.415 175.510 0.039 0.000 1.262 25 N CA 0.160 53.228 53.050 0.029 0.000 0.780 25 N CB 0.749 39.253 38.487 0.027 0.000 1.380 25 N HN 0.774 nan 8.380 nan 0.000 0.548 26 Q N 0.500 120.307 119.800 0.012 0.000 1.555 26 Q HA -0.268 4.071 4.340 -0.000 0.000 0.344 26 Q C 0.610 176.576 176.000 -0.056 0.000 0.887 26 Q CA 1.752 57.544 55.803 -0.019 0.000 0.829 26 Q CB -1.141 27.669 28.738 0.119 0.000 3.625 26 Q HN 0.750 nan 8.270 nan 0.000 0.622 27 H N 0.807 119.882 119.070 0.009 0.000 2.563 27 H HA 0.059 4.615 4.556 -0.000 0.000 0.272 27 H C -0.360 174.975 175.328 0.010 0.000 1.005 27 H CA 0.761 56.814 56.048 0.009 0.000 1.171 27 H CB 0.153 29.920 29.762 0.008 0.000 1.351 27 H HN 0.192 nan 8.280 nan 0.000 0.602 28 D N 1.669 122.138 120.400 0.115 0.000 2.373 28 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 28 D C -0.393 175.936 176.300 0.048 0.000 1.091 28 D CA -0.371 53.672 54.000 0.072 0.000 0.840 28 D CB 2.191 43.026 40.800 0.059 0.000 1.060 28 D HN 0.071 nan 8.370 nan 0.000 0.502 29 L N 2.880 124.129 121.223 0.043 0.000 2.346 29 L HA 0.456 4.796 4.340 -0.000 0.000 0.276 29 L C -0.963 175.928 176.870 0.035 0.000 1.006 29 L CA -0.515 54.349 54.840 0.040 0.000 0.817 29 L CB 1.755 43.831 42.059 0.028 0.000 1.272 29 L HN 0.068 nan 8.230 nan 0.000 0.421 30 N N 3.943 122.660 118.700 0.028 0.000 2.524 30 N HA 0.492 5.231 4.740 -0.000 0.000 0.261 30 N C -1.554 173.929 175.510 -0.046 0.000 0.998 30 N CA -0.339 52.708 53.050 -0.004 0.000 0.915 30 N CB 0.924 39.394 38.487 -0.028 0.000 1.187 30 N HN 0.561 nan 8.380 nan 0.000 0.507 31 L N 2.367 123.564 121.223 -0.044 0.000 2.292 31 L HA 0.528 4.867 4.340 -0.000 0.000 0.284 31 L C -0.096 176.616 176.870 -0.264 0.000 1.065 31 L CA -0.249 54.480 54.840 -0.185 0.000 0.806 31 L CB 1.343 43.381 42.059 -0.036 0.000 1.175 31 L HN 0.427 nan 8.230 nan 0.000 0.431 32 T N 1.447 115.640 114.554 -0.601 0.000 2.916 32 T HA 0.465 4.815 4.350 -0.000 0.000 0.298 32 T C -1.168 173.265 174.700 -0.445 0.000 1.031 32 T CA -0.538 61.351 62.100 -0.351 0.000 0.993 32 T CB 1.515 70.222 68.868 -0.268 0.000 1.045 32 T HN 0.394 nan 8.240 nan 0.000 0.454 33 W N 2.452 123.690 121.300 -0.103 0.000 2.619 33 W HA 0.346 5.006 4.660 -0.000 0.000 0.327 33 W C -0.263 176.243 176.519 -0.021 0.000 1.027 33 W CA -0.724 56.598 57.345 -0.038 0.000 1.233 33 W CB 1.633 31.063 29.460 -0.049 0.000 1.370 33 W HN 0.465 nan 8.180 nan 0.000 0.453 34 Q N 3.724 123.635 119.800 0.184 0.000 2.349 34 Q HA 0.338 4.678 4.340 -0.000 0.000 0.254 34 Q C -0.073 176.017 176.000 0.150 0.000 0.980 34 Q CA -0.201 55.669 55.803 0.110 0.000 0.924 34 Q CB 1.488 30.244 28.738 0.031 0.000 1.209 34 Q HN 0.408 nan 8.270 nan 0.000 0.445 35 I N 2.970 123.640 120.570 0.167 0.000 2.291 35 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 35 I C 0.476 176.652 176.117 0.098 0.000 1.050 35 I CA -0.520 60.899 61.300 0.199 0.000 1.245 35 I CB 0.547 38.711 38.000 0.273 0.000 1.405 35 I HN 0.306 nan 8.210 nan 0.000 0.478 36 K N 5.397 125.771 120.400 -0.045 0.000 2.527 36 K HA -0.065 4.255 4.320 -0.000 0.000 0.278 36 K C 0.231 176.945 176.600 0.190 0.000 0.981 36 K CA -0.170 56.100 56.287 -0.028 0.000 1.009 36 K CB 0.488 32.812 32.500 -0.293 0.000 0.895 36 K HN 0.513 nan 8.250 nan 0.000 0.493 37 D N 2.592 123.094 120.400 0.170 0.000 2.531 37 D HA -0.018 4.621 4.640 -0.000 0.000 0.239 37 D C 0.809 177.258 176.300 0.248 0.000 1.144 37 D CA 1.883 55.992 54.000 0.181 0.000 0.869 37 D CB 0.418 41.289 40.800 0.119 0.000 1.160 37 D HN 0.826 nan 8.370 nan 0.000 0.484 38 G N 2.710 111.622 108.800 0.186 0.000 2.179 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 38 G C -0.237 174.610 174.900 -0.089 0.000 0.990 38 G CA 0.179 45.305 45.100 0.043 0.000 0.646 38 G HN 0.505 nan 8.290 nan 0.000 0.517 39 Y N -0.449 119.910 120.300 0.099 0.000 2.630 39 Y HA 0.783 5.333 4.550 -0.000 0.000 0.337 39 Y C 0.172 176.189 175.900 0.195 0.000 1.051 39 Y CA -1.176 56.954 58.100 0.051 0.000 1.121 39 Y CB 1.563 39.964 38.460 -0.098 0.000 1.299 39 Y HN 0.530 nan 8.280 nan 0.000 0.498 40 Y N -1.792 118.694 120.300 0.309 0.000 2.641 40 Y HA 0.727 5.277 4.550 -0.000 0.000 0.333 40 Y C -2.270 173.502 175.900 -0.213 0.000 1.174 40 Y CA -1.866 56.260 58.100 0.044 0.000 1.057 40 Y CB 0.703 39.063 38.460 -0.166 0.000 1.322 40 Y HN 0.457 nan 8.280 nan 0.000 0.457 41 L N 2.462 123.613 121.223 -0.120 0.000 2.331 41 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 41 L C -1.128 175.527 176.870 -0.359 0.000 1.022 41 L CA -1.128 53.476 54.840 -0.394 0.000 0.812 41 L CB 1.293 43.107 42.059 -0.407 0.000 1.257 41 L HN 0.666 nan 8.230 nan 0.000 0.435 42 Y N 1.964 122.158 120.300 -0.177 0.000 2.404 42 Y HA 0.160 4.710 4.550 -0.000 0.000 0.344 42 Y C 1.245 176.976 175.900 -0.282 0.000 0.995 42 Y CA -0.107 57.875 58.100 -0.196 0.000 1.201 42 Y CB 0.686 39.074 38.460 -0.120 0.000 1.151 42 Y HN 0.511 nan 8.280 nan 0.000 0.517 43 R N 2.611 122.909 120.500 -0.337 0.000 2.091 43 R HA -0.228 4.111 4.340 -0.000 0.000 0.238 43 R C 1.402 177.631 176.300 -0.119 0.000 1.136 43 R CA 2.145 58.035 56.100 -0.351 0.000 0.959 43 R CB 0.111 30.056 30.300 -0.591 0.000 0.856 43 R HN 0.676 nan 8.270 nan 0.000 0.437 44 K N -0.083 120.266 120.400 -0.085 0.000 2.555 44 K HA -0.027 4.293 4.320 -0.000 0.000 0.193 44 K C 1.201 177.789 176.600 -0.019 0.000 1.032 44 K CA 0.823 57.088 56.287 -0.037 0.000 1.004 44 K CB 0.304 32.789 32.500 -0.025 0.000 0.804 44 K HN 0.165 nan 8.250 nan 0.000 0.496 45 Q N 0.291 120.086 119.800 -0.008 0.000 2.319 45 Q HA 0.285 4.625 4.340 -0.000 0.000 0.209 45 Q C 0.148 176.152 176.000 0.006 0.000 0.884 45 Q CA 0.070 55.868 55.803 -0.008 0.000 0.938 45 Q CB 0.402 29.145 28.738 0.008 0.000 1.098 45 Q HN 0.410 nan 8.270 nan 0.000 0.517 46 I N 1.653 122.229 120.570 0.010 0.000 2.529 46 I HA 0.111 4.281 4.170 -0.000 0.000 0.284 46 I C 0.241 176.393 176.117 0.058 0.000 1.082 46 I CA -0.060 61.263 61.300 0.039 0.000 1.406 46 I CB 0.558 38.561 38.000 0.006 0.000 1.405 46 I HN -0.202 nan 8.210 nan 0.000 0.548 47 R N 6.411 126.966 120.500 0.091 0.000 2.510 47 R HA 0.555 4.895 4.340 -0.000 0.000 0.287 47 R C -1.622 174.736 176.300 0.096 0.000 1.084 47 R CA -0.329 55.814 56.100 0.072 0.000 0.934 47 R CB 1.149 31.473 30.300 0.039 0.000 1.201 47 R HN 0.544 nan 8.270 nan 0.000 0.431 48 I N 3.924 124.546 120.570 0.086 0.000 2.355 48 I HA 0.373 4.542 4.170 -0.000 0.000 0.288 48 I C -0.588 175.555 176.117 0.045 0.000 0.999 48 I CA -0.547 60.804 61.300 0.085 0.000 1.163 48 I CB 2.223 40.284 38.000 0.103 0.000 1.316 48 I HN 0.546 nan 8.210 nan 0.000 0.454 49 T N 7.106 121.675 114.554 0.026 0.000 2.809 49 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 49 T C -2.623 172.068 174.700 -0.015 0.000 0.992 49 T CA -1.428 60.673 62.100 0.001 0.000 0.957 49 T CB 1.851 70.714 68.868 -0.008 0.000 0.942 49 T HN 0.331 nan 8.240 nan 0.000 0.439 50 P HA 0.434 nan 4.420 nan 0.000 0.286 50 P C -1.040 176.211 177.300 -0.082 0.000 1.261 50 P CA -0.602 62.474 63.100 -0.040 0.000 0.821 50 P CB 1.169 32.852 31.700 -0.029 0.000 1.013 51 E N 1.810 121.956 120.200 -0.091 0.000 2.235 51 E HA 0.213 4.563 4.350 -0.000 0.000 0.252 51 E C -0.448 176.064 176.600 -0.148 0.000 0.886 51 E CA -0.568 55.715 56.400 -0.195 0.000 0.767 51 E CB 0.237 29.889 29.700 -0.081 0.000 1.205 51 E HN 0.568 nan 8.360 nan 0.000 0.421 52 H N 0.177 119.238 119.070 -0.014 0.000 2.880 52 H HA -0.116 4.440 4.556 -0.000 0.000 0.304 52 H C -0.410 174.907 175.328 -0.017 0.000 1.259 52 H CA 0.881 56.920 56.048 -0.014 0.000 1.153 52 H CB -1.081 28.672 29.762 -0.016 0.000 1.395 52 H HN 0.574 nan 8.280 nan 0.000 0.420 53 A N 0.235 123.064 122.820 0.015 0.000 2.606 53 A HA 0.717 5.036 4.320 -0.000 0.000 0.293 53 A C -0.978 176.604 177.584 -0.003 0.000 1.082 53 A CA -1.136 50.906 52.037 0.009 0.000 0.685 53 A CB 1.612 20.611 19.000 -0.003 0.000 1.284 53 A HN 0.178 nan 8.150 nan 0.000 0.408 54 K N 1.388 121.792 120.400 0.007 0.000 2.450 54 K HA 0.611 4.931 4.320 -0.000 0.000 0.257 54 K C -0.801 175.811 176.600 0.020 0.000 0.953 54 K CA -0.159 56.135 56.287 0.011 0.000 0.844 54 K CB 1.800 34.311 32.500 0.019 0.000 1.103 54 K HN 0.695 nan 8.250 nan 0.000 0.429 55 I N -0.897 119.683 120.570 0.018 0.000 2.693 55 I HA 0.723 4.893 4.170 -0.000 0.000 0.303 55 I C -0.175 175.960 176.117 0.029 0.000 1.025 55 I CA -1.150 60.166 61.300 0.027 0.000 1.086 55 I CB 1.935 39.949 38.000 0.024 0.000 1.268 55 I HN 0.502 nan 8.210 nan 0.000 0.440 56 A N 3.257 126.098 122.820 0.035 0.000 2.407 56 A HA 0.212 4.531 4.320 -0.000 0.000 0.248 56 A C -0.125 177.478 177.584 0.031 0.000 1.082 56 A CA -0.381 51.675 52.037 0.032 0.000 0.785 56 A CB -0.016 19.004 19.000 0.033 0.000 1.020 56 A HN 0.817 nan 8.150 nan 0.000 0.489 57 D N 0.803 121.220 120.400 0.028 0.000 2.583 57 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 57 D C -0.099 176.222 176.300 0.035 0.000 1.128 57 D CA 0.721 54.738 54.000 0.030 0.000 0.859 57 D CB 0.569 41.385 40.800 0.026 0.000 1.169 57 D HN 0.161 nan 8.370 nan 0.000 0.481 58 V N 3.162 123.100 119.914 0.041 0.000 2.432 58 V HA 0.087 4.207 4.120 -0.000 0.000 0.275 58 V C 0.394 176.517 176.094 0.048 0.000 1.043 58 V CA -0.548 61.781 62.300 0.049 0.000 0.925 58 V CB 1.379 33.240 31.823 0.063 0.000 0.985 58 V HN 0.394 nan 8.190 nan 0.000 0.466 59 Q N 4.663 124.491 119.800 0.046 0.000 2.303 59 Q HA 0.505 4.845 4.340 -0.000 0.000 0.257 59 Q C -1.053 174.977 176.000 0.050 0.000 0.941 59 Q CA -0.146 55.685 55.803 0.046 0.000 0.931 59 Q CB 1.246 30.008 28.738 0.039 0.000 1.215 59 Q HN 0.725 nan 8.270 nan 0.000 0.437 60 L N 7.192 128.452 121.223 0.062 0.000 2.305 60 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 60 L C -1.685 175.237 176.870 0.086 0.000 1.085 60 L CA -1.963 52.925 54.840 0.081 0.000 0.813 60 L CB 0.706 42.837 42.059 0.120 0.000 1.157 60 L HN 0.679 nan 8.230 nan 0.000 0.436 61 P HA -0.042 nan 4.420 nan 0.000 0.271 61 P C -0.976 176.413 177.300 0.148 0.000 1.233 61 P CA -0.533 62.594 63.100 0.045 0.000 0.789 61 P CB 0.639 32.301 31.700 -0.064 0.000 0.951 62 Q N 0.636 120.504 119.800 0.112 0.000 2.296 62 Q HA 0.446 4.785 4.340 -0.000 0.000 0.263 62 Q C 0.198 176.289 176.000 0.151 0.000 1.026 62 Q CA 0.238 56.111 55.803 0.116 0.000 0.912 62 Q CB -0.063 28.731 28.738 0.093 0.000 1.198 62 Q HN 0.652 nan 8.270 nan 0.000 0.407 63 G N 2.037 110.903 108.800 0.110 0.000 2.702 63 G HA2 0.606 4.565 3.960 -0.000 0.000 0.254 63 G HA3 0.606 4.565 3.960 -0.000 0.000 0.254 63 G C -0.755 174.084 174.900 -0.101 0.000 1.380 63 G CA -0.186 44.959 45.100 0.075 0.000 1.042 63 G HN 0.806 nan 8.290 nan 0.000 0.557 64 V N -3.242 116.591 119.914 -0.135 0.000 3.096 64 V HA 0.780 4.899 4.120 -0.000 0.000 0.319 64 V C -1.167 174.796 176.094 -0.218 0.000 1.082 64 V CA -1.457 60.793 62.300 -0.082 0.000 1.022 64 V CB 1.584 33.409 31.823 0.002 0.000 1.103 64 V HN 0.581 nan 8.190 nan 0.000 0.455 65 W N 1.067 122.348 121.300 -0.031 0.000 2.433 65 W HA 0.666 5.325 4.660 -0.000 0.000 0.315 65 W C -0.080 176.428 176.519 -0.019 0.000 1.087 65 W CA 0.114 57.442 57.345 -0.028 0.000 1.205 65 W CB 0.894 30.343 29.460 -0.018 0.000 1.288 65 W HN 0.919 nan 8.180 nan 0.000 0.504 66 H N 1.484 120.591 119.070 0.062 0.000 2.499 66 H HA 0.431 4.987 4.556 -0.000 0.000 0.340 66 H C -0.995 174.387 175.328 0.089 0.000 1.148 66 H CA -0.598 55.430 56.048 -0.034 0.000 1.215 66 H CB 1.594 31.199 29.762 -0.262 0.000 1.529 66 H HN 0.495 nan 8.280 nan 0.000 0.510 67 E N 2.723 122.594 120.200 -0.549 0.000 2.248 67 E HA 0.253 4.603 4.350 -0.000 0.000 0.267 67 E C -1.666 174.706 176.600 -0.380 0.000 0.877 67 E CA -1.078 55.160 56.400 -0.270 0.000 0.759 67 E CB 1.376 31.001 29.700 -0.126 0.000 1.182 67 E HN 0.816 nan 8.360 nan 0.000 0.418 68 D N 2.669 123.040 120.400 -0.048 0.000 2.787 68 D HA 0.082 4.722 4.640 -0.000 0.000 0.246 68 D C 0.938 177.346 176.300 0.179 0.000 1.150 68 D CA -0.600 53.451 54.000 0.085 0.000 0.864 68 D CB 1.278 42.202 40.800 0.207 0.000 1.481 68 D HN 0.518 nan 8.370 nan 0.000 0.509 69 E N 1.327 121.641 120.200 0.190 0.000 2.164 69 E HA -0.397 3.953 4.350 -0.000 0.000 0.233 69 E C 0.688 177.392 176.600 0.174 0.000 1.073 69 E CA 1.454 57.951 56.400 0.161 0.000 0.941 69 E CB -0.741 29.073 29.700 0.191 0.000 0.820 69 E HN 0.461 nan 8.360 nan 0.000 0.486 70 F N 0.868 120.893 119.950 0.124 0.000 1.980 70 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 70 F C 2.718 178.645 175.800 0.213 0.000 1.255 70 F CA 1.384 59.489 58.000 0.176 0.000 1.179 70 F CB -1.557 37.606 39.000 0.272 0.000 0.957 70 F HN -0.045 nan 8.300 nan 0.000 0.507 71 Y N 0.118 120.587 120.300 0.282 0.000 1.967 71 Y HA 0.005 4.555 4.550 -0.000 0.000 0.260 71 Y C 2.034 177.999 175.900 0.110 0.000 1.181 71 Y CA 1.186 59.377 58.100 0.152 0.000 1.097 71 Y CB -1.255 37.280 38.460 0.125 0.000 0.934 71 Y HN 0.380 nan 8.280 nan 0.000 0.492 72 G N -1.492 107.488 108.800 0.300 0.000 2.013 72 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.076 72 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.076 72 G C -1.057 173.947 174.900 0.174 0.000 1.053 72 G CA -0.352 44.850 45.100 0.170 0.000 1.230 72 G HN 0.216 nan 8.290 nan 0.000 0.431 73 K N 0.598 121.111 120.400 0.189 0.000 2.123 73 K HA 0.843 5.163 4.320 -0.000 0.000 0.259 73 K C -1.064 175.812 176.600 0.459 0.000 0.960 73 K CA -0.496 55.966 56.287 0.293 0.000 0.872 73 K CB 1.958 34.567 32.500 0.182 0.000 1.079 73 K HN 0.566 nan 8.250 nan 0.000 0.440 74 S N 0.639 116.643 115.700 0.508 0.000 2.533 74 S HA 0.154 4.623 4.470 -0.000 0.000 0.271 74 S C -1.359 173.135 174.600 -0.177 0.000 1.143 74 S CA -0.798 57.557 58.200 0.258 0.000 0.891 74 S CB 1.988 65.348 63.200 0.267 0.000 1.105 74 S HN 0.662 nan 8.310 nan 0.000 0.468 75 E N 2.887 122.621 120.200 -0.776 0.000 2.259 75 E HA 0.496 4.846 4.350 -0.000 0.000 0.281 75 E C -0.583 175.586 176.600 -0.719 0.000 1.037 75 E CA -0.312 55.384 56.400 -1.172 0.000 0.854 75 E CB 0.431 29.309 29.700 -1.370 0.000 1.051 75 E HN 0.599 nan 8.360 nan 0.000 0.409 76 I N 0.437 120.606 120.570 -0.668 0.000 3.145 76 I HA 0.506 4.675 4.170 -0.000 0.000 0.313 76 I C -1.388 174.395 176.117 -0.556 0.000 1.122 76 I CA -1.154 59.775 61.300 -0.619 0.000 0.987 76 I CB 1.484 39.159 38.000 -0.541 0.000 1.236 76 I HN 0.300 nan 8.210 nan 0.000 0.453 77 Y N 1.260 121.460 120.300 -0.168 0.000 2.409 77 Y HA 0.707 5.257 4.550 -0.000 0.000 0.343 77 Y C -0.081 175.806 175.900 -0.022 0.000 0.973 77 Y CA -0.860 57.173 58.100 -0.112 0.000 1.064 77 Y CB 1.810 40.180 38.460 -0.149 0.000 1.207 77 Y HN 0.427 nan 8.280 nan 0.000 0.452 78 R N 0.886 121.496 120.500 0.184 0.000 2.888 78 R HA 0.353 4.692 4.340 -0.000 0.000 0.266 78 R C -0.416 175.963 176.300 0.131 0.000 1.020 78 R CA -0.579 55.617 56.100 0.161 0.000 0.963 78 R CB 1.866 32.240 30.300 0.124 0.000 1.197 78 R HN 0.828 nan 8.270 nan 0.000 0.481 79 D N 0.001 120.480 120.400 0.132 0.000 4.435 79 D HA -0.295 4.344 4.640 -0.000 0.000 0.221 79 D C 0.225 176.581 176.300 0.094 0.000 1.021 79 D CA 1.893 55.953 54.000 0.100 0.000 2.165 79 D CB -0.369 40.475 40.800 0.073 0.000 1.159 79 D HN 0.553 nan 8.370 nan 0.000 0.408 80 R N 0.489 121.033 120.500 0.073 0.000 2.680 80 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 80 R C -2.152 174.155 176.300 0.011 0.000 1.026 80 R CA -0.746 55.392 56.100 0.063 0.000 0.889 80 R CB 1.556 31.878 30.300 0.038 0.000 1.241 80 R HN 0.159 nan 8.270 nan 0.000 0.463 81 L N 1.892 123.136 121.223 0.035 0.000 2.404 81 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 81 L C -1.499 175.421 176.870 0.082 0.000 0.980 81 L CA 0.123 54.918 54.840 -0.075 0.000 0.836 81 L CB 2.362 44.304 42.059 -0.195 0.000 1.238 81 L HN 0.666 nan 8.230 nan 0.000 0.408 82 T N 6.042 120.588 114.554 -0.014 0.000 2.770 82 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 82 T C -1.088 173.631 174.700 0.032 0.000 0.988 82 T CA -0.151 61.963 62.100 0.024 0.000 0.957 82 T CB 1.058 69.918 68.868 -0.014 0.000 0.930 82 T HN 0.403 nan 8.240 nan 0.000 0.443 83 L N 7.416 128.700 121.223 0.101 0.000 2.388 83 L HA 0.463 4.803 4.340 -0.000 0.000 0.267 83 L C -2.411 174.506 176.870 0.078 0.000 0.995 83 L CA -2.195 52.713 54.840 0.113 0.000 0.864 83 L CB 1.565 43.785 42.059 0.267 0.000 1.216 83 L HN 0.324 nan 8.230 nan 0.000 0.430 84 P HA 0.258 nan 4.420 nan 0.000 0.281 84 P C -1.108 176.222 177.300 0.049 0.000 1.252 84 P CA -0.185 62.938 63.100 0.039 0.000 0.778 84 P CB 1.781 33.497 31.700 0.026 0.000 0.895 85 V N 3.498 123.441 119.914 0.049 0.000 2.604 85 V HA 0.365 4.485 4.120 -0.000 0.000 0.305 85 V C 0.409 176.531 176.094 0.048 0.000 1.043 85 V CA -0.381 61.949 62.300 0.051 0.000 0.888 85 V CB 2.071 33.926 31.823 0.053 0.000 0.995 85 V HN 0.470 nan 8.190 nan 0.000 0.429 86 T N 5.723 120.307 114.554 0.050 0.000 2.749 86 T HA 0.596 4.945 4.350 -0.000 0.000 0.287 86 T C -0.130 174.611 174.700 0.068 0.000 0.970 86 T CA -0.033 62.105 62.100 0.064 0.000 0.980 86 T CB 0.442 69.344 68.868 0.057 0.000 0.924 86 T HN 0.421 nan 8.240 nan 0.000 0.456 87 I N 4.177 124.796 120.570 0.082 0.000 2.306 87 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 87 I C 0.986 177.173 176.117 0.117 0.000 1.036 87 I CA -0.740 60.592 61.300 0.053 0.000 1.221 87 I CB 0.901 38.895 38.000 -0.010 0.000 1.385 87 I HN 0.537 nan 8.210 nan 0.000 0.472 88 N N 3.561 122.329 118.700 0.114 0.000 2.173 88 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 88 N C 0.608 176.190 175.510 0.122 0.000 1.025 88 N CA 1.019 54.173 53.050 0.173 0.000 0.852 88 N CB 0.166 38.710 38.487 0.095 0.000 0.998 88 N HN 0.582 nan 8.380 nan 0.000 0.427 89 Q N 0.036 119.861 119.800 0.042 0.000 2.379 89 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 89 Q C -2.074 173.920 176.000 -0.011 0.000 1.068 89 Q CA -0.733 55.074 55.803 0.008 0.000 0.816 89 Q CB 2.729 31.482 28.738 0.026 0.000 1.387 89 Q HN 0.115 nan 8.270 nan 0.000 0.413 90 A N 2.295 125.100 122.820 -0.025 0.000 2.480 90 A HA 0.583 4.903 4.320 -0.000 0.000 0.289 90 A C -0.878 176.700 177.584 -0.009 0.000 1.044 90 A CA -0.454 51.575 52.037 -0.014 0.000 0.761 90 A CB 1.245 20.223 19.000 -0.038 0.000 1.289 90 A HN 0.626 nan 8.150 nan 0.000 0.401 91 S N 0.814 116.525 115.700 0.019 0.000 2.608 91 S HA 0.554 5.024 4.470 -0.000 0.000 0.261 91 S C 0.902 175.495 174.600 -0.011 0.000 1.314 91 S CA 0.143 58.347 58.200 0.006 0.000 0.992 91 S CB 0.877 64.087 63.200 0.017 0.000 0.935 91 S HN 1.741 nan 8.310 nan 0.000 0.564 92 A N 0.380 123.185 122.820 -0.025 0.000 2.491 92 A HA 0.508 4.828 4.320 -0.000 0.000 0.261 92 A C 1.355 178.916 177.584 -0.038 0.000 1.101 92 A CA 0.172 52.191 52.037 -0.030 0.000 0.772 92 A CB -1.286 17.696 19.000 -0.031 0.000 1.043 92 A HN 1.752 nan 8.150 nan 0.000 0.501 93 G N 0.994 109.778 108.800 -0.027 0.000 2.141 93 G HA2 0.170 4.130 3.960 -0.000 0.000 0.231 93 G HA3 0.170 4.130 3.960 -0.000 0.000 0.231 93 G C 0.536 175.437 174.900 0.001 0.000 0.984 93 G CA 0.245 45.330 45.100 -0.025 0.000 0.660 93 G HN 2.102 nan 8.290 nan 0.000 0.525 94 A N 0.103 122.932 122.820 0.016 0.000 2.445 94 A HA 0.770 5.089 4.320 -0.000 0.000 0.242 94 A C 0.851 178.445 177.584 0.016 0.000 1.075 94 A CA 1.376 53.450 52.037 0.061 0.000 0.777 94 A CB 0.405 19.432 19.000 0.046 0.000 1.013 94 A HN 1.948 nan 8.150 nan 0.000 0.493 95 T N -0.849 113.718 114.554 0.022 0.000 2.896 95 T HA 0.604 4.954 4.350 -0.000 0.000 0.297 95 T C -0.991 173.684 174.700 -0.042 0.000 1.108 95 T CA -0.666 61.418 62.100 -0.027 0.000 1.004 95 T CB 1.152 70.013 68.868 -0.012 0.000 1.159 95 T HN 0.675 nan 8.240 nan 0.000 0.499 96 L N 1.633 122.813 121.223 -0.072 0.000 2.325 96 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 96 L C -0.110 176.736 176.870 -0.040 0.000 1.004 96 L CA -0.097 54.711 54.840 -0.053 0.000 0.823 96 L CB 1.910 43.931 42.059 -0.065 0.000 1.236 96 L HN 0.954 nan 8.230 nan 0.000 0.415 97 T N 4.521 119.063 114.554 -0.020 0.000 2.747 97 T HA 0.439 4.789 4.350 -0.000 0.000 0.301 97 T C -0.402 174.307 174.700 0.016 0.000 0.952 97 T CA -0.228 61.865 62.100 -0.013 0.000 0.983 97 T CB 0.395 69.254 68.868 -0.015 0.000 0.930 97 T HN 0.280 nan 8.240 nan 0.000 0.494 98 V N 5.032 124.955 119.914 0.016 0.000 2.347 98 V HA 0.437 4.556 4.120 -0.000 0.000 0.280 98 V C 0.368 176.550 176.094 0.146 0.000 1.021 98 V CA -0.722 61.637 62.300 0.098 0.000 0.847 98 V CB 1.403 33.270 31.823 0.073 0.000 0.990 98 V HN 0.863 nan 8.190 nan 0.000 0.444 99 T N 5.454 120.108 114.554 0.167 0.000 2.829 99 T HA 0.811 5.161 4.350 -0.000 0.000 0.280 99 T C -0.881 173.933 174.700 0.189 0.000 0.999 99 T CA -0.403 61.739 62.100 0.070 0.000 0.983 99 T CB 1.372 70.229 68.868 -0.019 0.000 0.968 99 T HN 0.690 nan 8.240 nan 0.000 0.446 100 Y N -0.355 119.931 120.300 -0.024 0.000 2.670 100 Y HA 0.775 5.325 4.550 -0.000 0.000 0.334 100 Y C -0.984 174.839 175.900 -0.129 0.000 1.185 100 Y CA -1.422 56.613 58.100 -0.108 0.000 1.053 100 Y CB 1.608 39.944 38.460 -0.207 0.000 1.298 100 Y HN 0.646 nan 8.280 nan 0.000 0.459 101 Q N 0.739 120.510 119.800 -0.049 0.000 2.353 101 Q HA 0.697 5.037 4.340 -0.000 0.000 0.275 101 Q C -1.532 174.414 176.000 -0.090 0.000 1.029 101 Q CA -0.572 55.184 55.803 -0.079 0.000 0.848 101 Q CB 2.641 31.367 28.738 -0.020 0.000 1.390 101 Q HN 1.273 nan 8.270 nan 0.000 0.401 102 G N 0.923 109.605 108.800 -0.197 0.000 2.798 102 G HA2 0.793 4.753 3.960 -0.000 0.000 0.286 102 G HA3 0.793 4.753 3.960 -0.000 0.000 0.286 102 G C -1.320 173.609 174.900 0.047 0.000 1.389 102 G CA -0.429 44.453 45.100 -0.362 0.000 0.894 102 G HN 0.532 nan 8.290 nan 0.000 0.488 103 S N -1.922 113.627 115.700 -0.252 0.000 2.671 103 S HA 0.834 5.304 4.470 -0.000 0.000 0.277 103 S C -0.615 173.758 174.600 -0.378 0.000 1.165 103 S CA -0.092 57.972 58.200 -0.226 0.000 0.822 103 S CB 1.759 64.736 63.200 -0.373 0.000 1.150 103 S HN 1.429 nan 8.310 nan 0.000 0.479 104 A N 0.477 123.153 122.820 -0.241 0.000 2.350 104 A HA 0.598 4.917 4.320 -0.000 0.000 0.324 104 A C 0.307 177.789 177.584 -0.170 0.000 1.118 104 A CA -0.511 51.323 52.037 -0.338 0.000 0.783 104 A CB 0.405 19.205 19.000 -0.333 0.000 1.236 104 A HN 0.749 nan 8.150 nan 0.000 0.457 105 D N 2.107 122.465 120.400 -0.070 0.000 2.158 105 D HA -0.162 4.477 4.640 -0.000 0.000 0.197 105 D C 1.894 178.252 176.300 0.096 0.000 0.995 105 D CA 1.994 56.060 54.000 0.109 0.000 0.846 105 D CB -0.043 40.815 40.800 0.097 0.000 0.941 105 D HN 0.677 nan 8.370 nan 0.000 0.456 106 A N -0.199 122.672 122.820 0.086 0.000 2.239 106 A HA 0.332 4.652 4.320 -0.000 0.000 0.209 106 A C 1.343 179.043 177.584 0.194 0.000 1.171 106 A CA 1.080 53.208 52.037 0.152 0.000 0.768 106 A CB -0.294 18.799 19.000 0.155 0.000 0.790 106 A HN 0.276 nan 8.150 nan 0.000 0.478 107 G N -1.792 107.066 108.800 0.098 0.000 2.683 107 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.234 107 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.234 107 G C -0.548 174.311 174.900 -0.069 0.000 1.135 107 G CA -0.038 45.087 45.100 0.042 0.000 0.975 107 G HN 0.863 nan 8.290 nan 0.000 0.511 108 F N 0.846 120.488 119.950 -0.515 0.000 2.573 108 F HA 0.630 5.157 4.527 -0.000 0.000 0.316 108 F C -0.034 175.469 175.800 -0.496 0.000 1.148 108 F CA -1.479 56.054 58.000 -0.779 0.000 0.940 108 F CB 1.481 39.382 39.000 -1.832 0.000 1.214 108 F HN 0.326 nan 8.300 nan 0.000 0.448 109 C N 5.866 124.619 119.300 -0.911 0.000 2.281 109 C HA 0.539 4.999 4.460 -0.000 0.000 0.325 109 C C -0.516 174.003 174.990 -0.786 0.000 1.282 109 C CA -0.902 57.761 59.018 -0.591 0.000 1.640 109 C CB -0.664 26.854 27.740 -0.370 0.000 2.288 109 C HN 0.671 nan 8.230 nan 0.000 0.507 110 Y N 4.022 124.097 120.300 -0.375 0.000 2.307 110 Y HA 0.398 4.947 4.550 -0.000 0.000 0.324 110 Y C -1.297 174.500 175.900 -0.172 0.000 1.238 110 Y CA -1.676 56.281 58.100 -0.238 0.000 1.280 110 Y CB 0.466 38.961 38.460 0.059 0.000 1.248 110 Y HN 0.517 nan 8.280 nan 0.000 0.508 111 P HA 0.212 nan 4.420 nan 0.000 0.277 111 P C -2.707 174.566 177.300 -0.044 0.000 1.271 111 P CA -1.771 61.301 63.100 -0.048 0.000 0.795 111 P CB 0.418 32.087 31.700 -0.051 0.000 1.101 112 P HA 0.192 nan 4.420 nan 0.000 0.269 112 P C -0.214 176.956 177.300 -0.217 0.000 1.215 112 P CA 0.535 63.541 63.100 -0.156 0.000 0.780 112 P CB 0.415 32.039 31.700 -0.127 0.000 0.898 113 E N 0.470 120.413 120.200 -0.428 0.000 2.266 113 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 113 E C -0.962 175.326 176.600 -0.519 0.000 0.879 113 E CA -0.525 55.569 56.400 -0.509 0.000 0.762 113 E CB 1.897 31.142 29.700 -0.758 0.000 1.199 113 E HN 0.269 nan 8.360 nan 0.000 0.422 114 T N 3.175 117.565 114.554 -0.273 0.000 2.881 114 T HA 0.325 4.675 4.350 -0.000 0.000 0.291 114 T C -0.605 174.033 174.700 -0.104 0.000 0.990 114 T CA -0.845 61.160 62.100 -0.158 0.000 0.976 114 T CB 1.013 69.823 68.868 -0.096 0.000 0.970 114 T HN 0.065 nan 8.240 nan 0.000 0.438 115 K N 2.268 122.606 120.400 -0.102 0.000 2.164 115 K HA 0.557 4.877 4.320 -0.000 0.000 0.258 115 K C -0.379 176.170 176.600 -0.084 0.000 0.951 115 K CA -0.682 55.526 56.287 -0.130 0.000 0.844 115 K CB 2.042 34.282 32.500 -0.432 0.000 1.099 115 K HN 0.438 nan 8.250 nan 0.000 0.435 116 T N 1.888 116.423 114.554 -0.032 0.000 2.770 116 T HA 0.250 4.600 4.350 -0.000 0.000 0.297 116 T C -0.179 174.489 174.700 -0.052 0.000 0.997 116 T CA -0.528 61.552 62.100 -0.033 0.000 0.949 116 T CB 0.750 69.608 68.868 -0.016 0.000 0.941 116 T HN 0.122 nan 8.240 nan 0.000 0.457 117 V N 7.743 127.580 119.914 -0.128 0.000 2.406 117 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 117 V C -1.943 173.954 176.094 -0.328 0.000 1.043 117 V CA -2.151 59.934 62.300 -0.359 0.000 0.915 117 V CB 0.884 32.409 31.823 -0.497 0.000 0.988 117 V HN 0.657 nan 8.190 nan 0.000 0.466 118 P HA 0.283 nan 4.420 nan 0.000 0.281 118 P C -0.678 176.505 177.300 -0.195 0.000 1.286 118 P CA -0.116 62.886 63.100 -0.163 0.000 0.772 118 P CB 0.852 32.517 31.700 -0.057 0.000 0.862 119 L N 2.385 123.529 121.223 -0.131 0.000 2.350 119 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 119 L C 1.053 177.891 176.870 -0.054 0.000 1.099 119 L CA -0.471 54.307 54.840 -0.103 0.000 0.808 119 L CB 0.788 42.798 42.059 -0.081 0.000 1.149 119 L HN 0.314 nan 8.230 nan 0.000 0.442 120 S N 1.084 116.760 115.700 -0.040 0.000 2.584 120 S HA 0.116 4.586 4.470 -0.000 0.000 0.273 120 S C -0.089 174.484 174.600 -0.045 0.000 1.311 120 S CA -0.637 57.546 58.200 -0.028 0.000 1.034 120 S CB 1.109 64.300 63.200 -0.015 0.000 0.939 120 S HN 0.520 nan 8.310 nan 0.000 0.513 121 E N 1.081 121.257 120.200 -0.039 0.000 2.442 121 E HA 0.164 4.514 4.350 -0.000 0.000 0.262 121 E C -1.301 175.252 176.600 -0.078 0.000 1.004 121 E CA 0.186 56.558 56.400 -0.047 0.000 0.928 121 E CB 0.439 30.119 29.700 -0.033 0.000 0.937 121 E HN 0.292 nan 8.360 nan 0.000 0.446 122 V N 5.327 125.181 119.914 -0.100 0.000 2.577 122 V HA 0.108 4.228 4.120 -0.000 0.000 0.294 122 V C -0.332 175.690 176.094 -0.119 0.000 1.052 122 V CA -0.809 61.382 62.300 -0.181 0.000 0.891 122 V CB 1.792 33.421 31.823 -0.323 0.000 1.017 122 V HN 0.474 nan 8.190 nan 0.000 0.436 123 V N 4.217 124.089 119.914 -0.070 0.000 2.715 123 V HA 0.546 4.666 4.120 -0.000 0.000 0.299 123 V C 1.070 177.192 176.094 0.047 0.000 1.054 123 V CA 0.367 62.664 62.300 -0.005 0.000 1.077 123 V CB 1.499 33.331 31.823 0.014 0.000 0.972 123 V HN 1.027 nan 8.190 nan 0.000 0.484 124 A N 4.116 126.971 122.820 0.058 0.000 2.310 124 A HA 0.243 4.563 4.320 -0.000 0.000 0.260 124 A C 0.727 178.369 177.584 0.097 0.000 1.112 124 A CA 0.007 52.099 52.037 0.092 0.000 0.804 124 A CB -0.272 18.762 19.000 0.056 0.000 1.081 124 A HN 1.023 nan 8.150 nan 0.000 0.499 125 N N 0.000 118.749 118.700 0.082 0.000 1.763 125 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 125 N CA 0.000 53.077 53.050 0.045 0.000 0.885 125 N CB 0.000 38.502 38.487 0.026 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667