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 2by5_1_X DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.104 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 17 V N 4.221 124.136 119.914 0.002 0.000 2.439 17 V HA 0.673 4.792 4.120 -0.001 0.000 0.282 17 V C 1.189 177.287 176.094 0.007 0.000 1.039 17 V CA 0.576 62.874 62.300 -0.003 0.000 0.913 17 V CB 1.275 33.102 31.823 0.006 0.000 0.983 17 V HN 1.138 nan 8.190 nan 0.000 0.460 18 G N 3.536 112.334 108.800 -0.004 0.000 2.160 18 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.251 18 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.251 18 G C 0.485 175.397 174.900 0.020 0.000 1.008 18 G CA 0.270 45.367 45.100 -0.005 0.000 0.724 18 G HN 1.285 nan 8.290 nan 0.000 0.514 19 G N -0.674 108.142 108.800 0.028 0.000 2.695 19 G HA2 0.855 4.814 3.960 -0.001 0.000 0.213 19 G HA3 0.855 4.814 3.960 -0.001 0.000 0.213 19 G C -0.309 174.669 174.900 0.129 0.000 1.406 19 G CA -0.331 44.808 45.100 0.064 0.000 1.049 19 G HN 1.347 nan 8.290 nan 0.000 0.573 20 Y N -3.139 117.140 120.300 -0.035 0.000 2.588 20 Y HA 0.672 5.221 4.550 -0.001 0.000 0.343 20 Y C -0.219 175.653 175.900 -0.047 0.000 1.065 20 Y CA -1.452 56.627 58.100 -0.035 0.000 1.038 20 Y CB 0.585 39.027 38.460 -0.029 0.000 1.297 20 Y HN 0.399 nan 8.280 nan 0.000 0.467 21 T N 1.934 116.509 114.554 0.035 0.000 2.817 21 T HA 0.074 4.423 4.350 -0.001 0.000 0.295 21 T C 0.858 175.532 174.700 -0.043 0.000 0.958 21 T CA -0.152 61.919 62.100 -0.049 0.000 1.157 21 T CB 0.160 69.038 68.868 0.017 0.000 0.898 21 T HN 0.929 nan 8.240 nan 0.000 0.536 22 c N 2.782 121.260 118.600 -0.204 0.000 2.432 22 c HA 0.323 4.893 4.570 -0.001 0.000 0.277 22 c C 1.702 175.790 174.090 -0.002 0.000 1.249 22 c CA 0.485 56.718 56.329 -0.160 0.000 1.725 22 c CB -1.636 40.729 42.510 -0.241 0.000 2.028 22 c HN 1.248 nan 8.230 nan 0.000 0.477 23 G N -0.690 108.098 108.800 -0.020 0.000 2.770 23 G HA2 0.408 4.367 3.960 -0.001 0.000 0.686 23 G HA3 0.408 4.367 3.960 -0.001 0.000 0.686 23 G C -0.512 174.380 174.900 -0.013 0.000 1.180 23 G CA -0.483 44.620 45.100 0.004 0.000 0.767 23 G HN 1.040 nan 8.290 nan 0.000 0.646 24 A N 2.213 125.036 122.820 0.005 0.000 2.524 24 A HA 0.526 4.846 4.320 -0.001 0.000 0.250 24 A C 1.460 179.046 177.584 0.003 0.000 1.078 24 A CA 0.991 53.036 52.037 0.014 0.000 0.761 24 A CB -0.158 18.858 19.000 0.027 0.000 1.012 24 A HN 2.016 nan 8.150 nan 0.000 0.500 25 N N 0.994 119.692 118.700 -0.003 0.000 2.741 25 N HA -0.194 4.546 4.740 -0.001 0.000 0.250 25 N C 0.850 176.339 175.510 -0.035 0.000 1.115 25 N CA 1.633 54.675 53.050 -0.014 0.000 0.724 25 N CB -1.834 36.657 38.487 0.007 0.000 1.090 25 N HN 1.068 nan 8.380 nan 0.000 0.558 26 T N -3.996 110.526 114.554 -0.052 0.000 3.100 26 T HA 0.241 4.590 4.350 -0.001 0.000 0.253 26 T C 0.761 175.402 174.700 -0.098 0.000 1.118 26 T CA 0.354 62.426 62.100 -0.046 0.000 1.058 26 T CB 0.426 69.282 68.868 -0.020 0.000 0.953 26 T HN 0.031 nan 8.240 nan 0.000 0.515 27 V N 3.635 123.427 119.914 -0.204 0.000 2.313 27 V HA 0.316 4.436 4.120 -0.001 0.000 0.262 27 V C -1.759 174.007 176.094 -0.547 0.000 1.011 27 V CA -1.579 60.452 62.300 -0.448 0.000 0.858 27 V CB 1.277 32.810 31.823 -0.483 0.000 1.104 27 V HN 0.182 nan 8.190 nan 0.000 0.456 28 P HA -0.082 nan 4.420 nan 0.000 0.233 28 P C 0.940 178.202 177.300 -0.063 0.000 1.167 28 P CA 0.848 63.873 63.100 -0.124 0.000 0.770 28 P CB 0.099 31.803 31.700 0.007 0.000 0.837 29 Y N -1.264 119.062 120.300 0.043 0.000 2.482 29 Y HA 0.372 4.922 4.550 -0.001 0.000 0.270 29 Y C 1.148 177.088 175.900 0.066 0.000 1.152 29 Y CA -1.052 57.080 58.100 0.053 0.000 1.292 29 Y CB -1.289 37.198 38.460 0.045 0.000 1.070 29 Y HN -0.162 nan 8.280 nan 0.000 0.528 30 Q N 2.815 122.475 119.800 -0.234 0.000 2.297 30 Q HA 0.402 4.742 4.340 -0.001 0.000 0.267 30 Q C -0.435 175.647 176.000 0.138 0.000 1.006 30 Q CA -0.391 55.387 55.803 -0.041 0.000 0.896 30 Q CB 1.152 29.756 28.738 -0.224 0.000 1.186 30 Q HN 0.358 nan 8.270 nan 0.000 0.392 31 V N 1.040 121.080 119.914 0.210 0.000 2.919 31 V HA 0.817 4.937 4.120 -0.001 0.000 0.316 31 V C -0.603 175.669 176.094 0.297 0.000 1.077 31 V CA -0.752 61.679 62.300 0.218 0.000 0.977 31 V CB 2.010 33.904 31.823 0.119 0.000 1.039 31 V HN 0.734 nan 8.190 nan 0.000 0.441 32 S N 3.087 118.866 115.700 0.131 0.000 2.451 32 S HA 0.689 5.158 4.470 -0.001 0.000 0.301 32 S C -0.614 173.881 174.600 -0.175 0.000 1.116 32 S CA -0.747 57.449 58.200 -0.007 0.000 1.093 32 S CB 0.477 63.466 63.200 -0.352 0.000 1.017 32 S HN 0.770 nan 8.310 nan 0.000 0.482 33 L N 4.873 125.867 121.223 -0.381 0.000 2.276 33 L HA 0.498 4.838 4.340 -0.001 0.000 0.286 33 L C 0.407 176.860 176.870 -0.694 0.000 1.061 33 L CA -0.567 53.923 54.840 -0.582 0.000 0.807 33 L CB 0.901 42.427 42.059 -0.889 0.000 1.177 33 L HN 0.717 nan 8.230 nan 0.000 0.429 38 G N 0.534 109.062 108.800 -0.452 0.000 2.195 38 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.224 38 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.224 38 G C -0.207 174.631 174.900 -0.103 0.000 0.990 38 G CA 0.611 45.568 45.100 -0.237 0.000 0.639 38 G HN 1.974 nan 8.290 nan 0.000 0.514 39 Y N -2.520 117.753 120.300 -0.045 0.000 2.638 39 Y HA 0.660 5.209 4.550 -0.001 0.000 0.334 39 Y C -0.402 175.499 175.900 0.002 0.000 1.182 39 Y CA -1.375 56.704 58.100 -0.034 0.000 1.102 39 Y CB 0.021 38.464 38.460 -0.028 0.000 1.343 39 Y HN 0.454 nan 8.280 nan 0.000 0.463 40 H N 2.644 121.716 119.070 0.004 0.000 2.964 40 H HA 0.276 4.831 4.556 -0.001 0.000 0.328 40 H C -0.003 175.417 175.328 0.154 0.000 1.030 40 H CA 0.781 56.776 56.048 -0.088 0.000 1.445 40 H CB 0.518 30.165 29.762 -0.192 0.000 1.449 40 H HN 0.677 nan 8.280 nan 0.000 0.581 41 F N 0.920 120.483 119.950 -0.646 0.000 2.880 41 F HA 0.439 4.965 4.527 -0.001 0.000 0.346 41 F C -0.638 174.913 175.800 -0.414 0.000 1.054 41 F CA -0.722 57.068 58.000 -0.350 0.000 1.151 41 F CB 0.008 38.974 39.000 -0.056 0.000 1.066 41 F HN 0.487 nan 8.300 nan 0.000 0.566 42 c N 0.680 118.566 118.600 -1.190 0.000 3.303 42 c HA 0.707 5.277 4.570 -0.001 0.000 0.340 42 c C 0.660 174.557 174.090 -0.321 0.000 1.274 42 c CA -0.643 55.361 56.329 -0.543 0.000 1.234 42 c CB 1.082 43.314 42.510 -0.464 0.000 1.532 42 c HN 0.722 nan 8.230 nan 0.000 0.483 43 G N 0.220 109.041 108.800 0.035 0.000 2.557 43 G HA2 0.768 4.728 3.960 -0.001 0.000 0.292 43 G HA3 0.768 4.728 3.960 -0.001 0.000 0.292 43 G C -0.089 174.840 174.900 0.048 0.000 1.237 43 G CA 0.345 45.541 45.100 0.160 0.000 0.978 43 G HN 1.484 nan 8.290 nan 0.000 0.498 44 G N -1.943 106.921 108.800 0.108 0.000 2.550 44 G HA2 0.517 4.477 3.960 -0.001 0.000 0.293 44 G HA3 0.517 4.477 3.960 -0.001 0.000 0.293 44 G C -1.385 173.606 174.900 0.150 0.000 1.402 44 G CA -0.327 44.830 45.100 0.095 0.000 0.784 44 G HN 0.873 nan 8.290 nan 0.000 0.482 45 S N -0.485 115.309 115.700 0.157 0.000 2.561 45 S HA 0.495 4.964 4.470 -0.001 0.000 0.303 45 S C -0.754 173.953 174.600 0.178 0.000 1.110 45 S CA -0.477 57.847 58.200 0.208 0.000 1.034 45 S CB 1.647 64.957 63.200 0.182 0.000 1.010 45 S HN 0.737 nan 8.310 nan 0.000 0.482 46 L N 5.018 126.362 121.223 0.201 0.000 2.361 46 L HA 0.426 4.765 4.340 -0.001 0.000 0.278 46 L C 0.586 177.545 176.870 0.147 0.000 1.113 46 L CA 0.332 55.272 54.840 0.166 0.000 0.849 46 L CB 0.132 42.286 42.059 0.159 0.000 1.155 46 L HN 0.816 nan 8.230 nan 0.000 0.452 47 I N 0.952 121.605 120.570 0.138 0.000 4.181 47 I HA 0.448 4.617 4.170 -0.001 0.000 0.331 47 I C -0.086 176.090 176.117 0.099 0.000 1.312 47 I CA -0.195 61.164 61.300 0.099 0.000 1.146 47 I CB 0.017 38.062 38.000 0.075 0.000 1.074 47 I HN 0.675 nan 8.210 nan 0.000 0.402 48 N N -0.062 118.722 118.700 0.140 0.000 3.308 48 N HA 0.097 4.836 4.740 -0.001 0.000 0.276 48 N C 0.402 175.992 175.510 0.132 0.000 1.533 48 N CA -0.035 53.093 53.050 0.130 0.000 0.878 48 N CB 0.487 39.055 38.487 0.134 0.000 1.566 48 N HN -0.094 nan 8.380 nan 0.000 0.546 49 S N -1.699 114.064 115.700 0.106 0.000 2.469 49 S HA -0.129 4.341 4.470 -0.001 0.000 0.238 49 S C 0.936 175.566 174.600 0.049 0.000 0.998 49 S CA 1.386 59.629 58.200 0.072 0.000 0.957 49 S CB -0.347 62.884 63.200 0.053 0.000 0.764 49 S HN 0.673 nan 8.310 nan 0.000 0.514 50 Q N -1.075 118.767 119.800 0.070 0.000 2.118 50 Q HA 0.334 4.674 4.340 -0.001 0.000 0.219 50 Q C -1.538 174.301 176.000 -0.269 0.000 0.794 50 Q CA -0.431 55.314 55.803 -0.097 0.000 1.035 50 Q CB 0.742 29.388 28.738 -0.154 0.000 1.177 50 Q HN 0.638 nan 8.270 nan 0.000 0.478 51 W N -0.245 121.059 121.300 0.006 0.000 2.998 51 W HA 0.576 5.236 4.660 -0.001 0.000 0.335 51 W C -0.994 175.535 176.519 0.017 0.000 1.110 51 W CA -0.670 56.676 57.345 0.001 0.000 1.230 51 W CB 1.575 31.023 29.460 -0.020 0.000 1.405 51 W HN -0.317 nan 8.180 nan 0.000 0.493 52 V N 3.531 123.606 119.914 0.269 0.000 2.628 52 V HA 0.581 4.700 4.120 -0.001 0.000 0.306 52 V C -0.847 175.367 176.094 0.201 0.000 1.045 52 V CA -1.151 61.261 62.300 0.187 0.000 0.905 52 V CB 1.836 33.726 31.823 0.112 0.000 0.997 52 V HN 0.321 nan 8.190 nan 0.000 0.436 53 V N 3.929 123.939 119.914 0.159 0.000 2.513 53 V HA 0.845 4.964 4.120 -0.001 0.000 0.299 53 V C -0.052 176.109 176.094 0.111 0.000 1.035 53 V CA 0.406 62.793 62.300 0.145 0.000 0.889 53 V CB 2.011 33.915 31.823 0.136 0.000 0.988 53 V HN 1.029 nan 8.190 nan 0.000 0.440 54 S N 4.308 120.062 115.700 0.090 0.000 2.840 54 S HA 0.885 5.355 4.470 -0.001 0.000 0.307 54 S C -0.430 174.168 174.600 -0.002 0.000 1.180 54 S CA -0.008 58.216 58.200 0.039 0.000 0.846 54 S CB 1.719 64.925 63.200 0.012 0.000 1.233 54 S HN 1.421 nan 8.310 nan 0.000 0.548 55 A N 0.636 123.409 122.820 -0.078 0.000 2.327 55 A HA 0.718 5.037 4.320 -0.001 0.000 0.283 55 A C 1.218 178.681 177.584 -0.202 0.000 1.127 55 A CA 0.189 52.138 52.037 -0.147 0.000 0.810 55 A CB 0.248 19.089 19.000 -0.264 0.000 1.066 55 A HN 1.327 nan 8.150 nan 0.000 0.492 56 A N 1.100 123.740 122.820 -0.301 0.000 1.972 56 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 56 A C 1.755 179.119 177.584 -0.367 0.000 1.169 56 A CA 1.794 53.531 52.037 -0.500 0.000 0.635 56 A CB -0.992 17.270 19.000 -1.230 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.446 57 H N -2.073 116.862 119.070 -0.224 0.000 2.561 57 H HA -0.015 4.540 4.556 -0.001 0.000 0.278 57 H C 1.235 176.626 175.328 0.105 0.000 1.014 57 H CA 1.233 57.309 56.048 0.046 0.000 1.211 57 H CB -0.606 29.243 29.762 0.144 0.000 1.365 57 H HN 0.404 nan 8.280 nan 0.000 0.594 58 c N 1.116 119.597 118.600 -0.199 0.000 2.626 58 c HA 0.069 4.639 4.570 -0.001 0.000 0.266 58 c C 0.808 174.969 174.090 0.119 0.000 1.317 58 c CA -0.706 55.625 56.329 0.004 0.000 1.716 58 c CB -2.213 40.265 42.510 -0.053 0.000 1.819 58 c HN 0.571 nan 8.230 nan 0.000 0.578 59 Y N 4.187 124.493 120.300 0.009 0.000 2.717 59 Y HA 0.324 4.874 4.550 -0.000 0.000 0.330 59 Y C 0.444 176.336 175.900 -0.013 0.000 1.217 59 Y CA 0.456 58.567 58.100 0.018 0.000 1.506 59 Y CB 0.021 38.484 38.460 0.006 0.000 1.268 59 Y HN 0.501 nan 8.280 nan 0.000 0.561 60 K N 2.619 122.320 120.400 -1.164 0.000 2.607 60 K HA 0.585 4.904 4.320 -0.001 0.000 0.287 60 K C -1.282 174.809 176.600 -0.849 0.000 0.996 60 K CA -0.739 54.855 56.287 -1.154 0.000 0.876 60 K CB 0.745 32.835 32.500 -0.684 0.000 1.496 60 K HN 0.575 nan 8.250 nan 0.000 0.415 61 S N -0.581 114.812 115.700 -0.511 0.000 2.632 61 S HA 0.558 5.027 4.470 -0.001 0.000 0.267 61 S C 0.916 175.402 174.600 -0.191 0.000 1.276 61 S CA 0.097 58.164 58.200 -0.221 0.000 0.998 61 S CB 0.716 63.865 63.200 -0.085 0.000 0.953 61 S HN 1.660 nan 8.310 nan 0.000 0.547 62 G N 0.545 109.276 108.800 -0.116 0.000 2.225 62 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.264 62 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.264 62 G C -0.158 174.675 174.900 -0.112 0.000 1.060 62 G CA 0.025 45.060 45.100 -0.108 0.000 0.833 62 G HN 0.798 nan 8.290 nan 0.000 0.498 63 I N 0.190 120.712 120.570 -0.080 0.000 2.441 63 I HA 0.244 4.414 4.170 -0.001 0.000 0.287 63 I C 0.774 176.854 176.117 -0.062 0.000 1.049 63 I CA -0.067 61.214 61.300 -0.031 0.000 1.381 63 I CB 1.375 39.388 38.000 0.022 0.000 1.409 63 I HN 0.278 nan 8.210 nan 0.000 0.523 64 Q N 5.667 125.413 119.800 -0.090 0.000 2.307 64 Q HA 0.438 4.778 4.340 -0.001 0.000 0.262 64 Q C -1.396 174.527 176.000 -0.129 0.000 0.961 64 Q CA -0.703 55.031 55.803 -0.114 0.000 0.882 64 Q CB 1.964 30.602 28.738 -0.166 0.000 1.264 64 Q HN 0.480 nan 8.270 nan 0.000 0.446 65 V N 5.036 124.899 119.914 -0.084 0.000 2.432 65 V HA 0.392 4.511 4.120 -0.001 0.000 0.275 65 V C -0.119 175.956 176.094 -0.031 0.000 1.043 65 V CA -0.328 61.933 62.300 -0.065 0.000 0.925 65 V CB 1.266 33.072 31.823 -0.027 0.000 0.985 65 V HN 0.726 nan 8.190 nan 0.000 0.466 66 R N 5.328 125.799 120.500 -0.048 0.000 2.288 66 R HA 0.553 4.892 4.340 -0.001 0.000 0.326 66 R C -1.146 175.217 176.300 0.104 0.000 0.959 66 R CA -0.714 55.414 56.100 0.047 0.000 0.834 66 R CB 1.240 31.446 30.300 -0.158 0.000 1.157 66 R HN 0.434 nan 8.270 nan 0.000 0.470 70 E N 0.557 120.862 120.200 0.176 0.000 2.301 70 E HA 0.372 4.722 4.350 -0.001 0.000 0.275 70 E C 0.077 176.863 176.600 0.309 0.000 1.030 70 E CA -0.178 56.347 56.400 0.208 0.000 0.852 70 E CB 2.555 32.329 29.700 0.124 0.000 1.060 70 E HN 0.222 nan 8.360 nan 0.000 0.401 71 D N 1.075 121.622 120.400 0.246 0.000 3.061 71 D HA -0.061 4.579 4.640 -0.001 0.000 0.243 71 D C -0.007 176.493 176.300 0.333 0.000 1.572 71 D CA -0.116 54.051 54.000 0.279 0.000 1.269 71 D CB 0.230 41.111 40.800 0.135 0.000 1.023 71 D HN 0.231 nan 8.370 nan 0.000 0.280 72 N N 1.122 119.927 118.700 0.175 0.000 2.416 72 N HA 0.043 4.782 4.740 -0.001 0.000 0.265 72 N C 1.098 176.620 175.510 0.021 0.000 1.195 72 N CA 0.008 53.130 53.050 0.121 0.000 0.943 72 N CB 0.539 39.072 38.487 0.077 0.000 1.115 72 N HN 0.427 nan 8.380 nan 0.000 0.481 73 I N 0.316 120.814 120.570 -0.119 0.000 3.444 73 I HA 0.083 4.252 4.170 -0.001 0.000 0.287 73 I C 0.518 176.551 176.117 -0.140 0.000 1.302 73 I CA 0.435 61.561 61.300 -0.291 0.000 1.368 73 I CB -0.077 37.497 38.000 -0.710 0.000 1.048 73 I HN 0.194 nan 8.210 nan 0.000 0.487 74 N N 0.742 119.408 118.700 -0.057 0.000 2.205 74 N HA 0.272 5.011 4.740 -0.001 0.000 0.201 74 N C -0.452 175.066 175.510 0.012 0.000 1.128 74 N CA 0.268 53.307 53.050 -0.018 0.000 0.867 74 N CB 1.750 40.234 38.487 -0.005 0.000 0.996 74 N HN 0.167 nan 8.380 nan 0.000 0.503 75 V N 1.051 120.979 119.914 0.024 0.000 2.686 75 V HA 0.334 4.454 4.120 -0.001 0.000 0.306 75 V C -0.068 176.053 176.094 0.045 0.000 1.065 75 V CA -0.904 61.416 62.300 0.033 0.000 0.894 75 V CB 2.709 34.550 31.823 0.030 0.000 1.004 75 V HN -0.297 nan 8.190 nan 0.000 0.424 76 V N 4.136 124.075 119.914 0.041 0.000 2.427 76 V HA 0.240 4.360 4.120 -0.001 0.000 0.268 76 V C 0.889 176.985 176.094 0.004 0.000 1.046 76 V CA 0.204 62.517 62.300 0.023 0.000 0.970 76 V CB 0.758 32.582 31.823 0.000 0.000 1.001 76 V HN 1.038 nan 8.190 nan 0.000 0.476 77 E N 3.349 123.551 120.200 0.003 0.000 2.473 77 E HA 0.303 4.653 4.350 -0.001 0.000 0.204 77 E C 1.538 178.132 176.600 -0.011 0.000 0.994 77 E CA 0.628 57.030 56.400 0.004 0.000 0.945 77 E CB 0.946 30.659 29.700 0.022 0.000 0.990 77 E HN 1.016 nan 8.360 nan 0.000 0.493 78 G N 1.402 110.183 108.800 -0.033 0.000 2.260 78 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.179 78 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.179 78 G C 0.571 175.442 174.900 -0.048 0.000 1.002 78 G CA -0.228 44.846 45.100 -0.043 0.000 0.677 78 G HN 0.116 nan 8.290 nan 0.000 0.486 79 N N 0.767 119.445 118.700 -0.038 0.000 2.200 79 N HA 0.192 4.931 4.740 -0.001 0.000 0.224 79 N C -0.066 175.419 175.510 -0.041 0.000 1.179 79 N CA 0.097 53.129 53.050 -0.030 0.000 0.877 79 N CB 0.844 39.329 38.487 -0.002 0.000 1.072 79 N HN 0.504 nan 8.380 nan 0.000 0.519 80 E N 1.132 121.277 120.200 -0.092 0.000 2.383 80 E HA 0.169 4.519 4.350 -0.001 0.000 0.264 80 E C -0.175 176.315 176.600 -0.184 0.000 1.050 80 E CA 0.385 56.709 56.400 -0.127 0.000 0.896 80 E CB 0.838 30.351 29.700 -0.313 0.000 0.982 80 E HN 0.067 nan 8.360 nan 0.000 0.424 81 Q N 1.674 121.433 119.800 -0.068 0.000 2.310 81 Q HA 0.395 4.734 4.340 -0.001 0.000 0.270 81 Q C -1.243 174.857 176.000 0.166 0.000 1.025 81 Q CA -0.654 55.121 55.803 -0.046 0.000 0.772 81 Q CB 1.318 30.058 28.738 0.003 0.000 1.253 81 Q HN 0.361 nan 8.270 nan 0.000 0.450 82 F N 3.357 123.288 119.950 -0.032 0.000 2.388 82 F HA 0.548 5.075 4.527 -0.001 0.000 0.358 82 F C -0.070 175.705 175.800 -0.042 0.000 1.122 82 F CA -1.266 56.709 58.000 -0.042 0.000 1.056 82 F CB 0.657 39.630 39.000 -0.046 0.000 1.155 82 F HN 0.340 nan 8.300 nan 0.000 0.461 83 I N 2.079 122.725 120.570 0.125 0.000 2.512 83 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 83 I C -0.096 176.018 176.117 -0.004 0.000 1.069 83 I CA -0.539 60.786 61.300 0.041 0.000 1.056 83 I CB 2.057 40.065 38.000 0.014 0.000 1.229 83 I HN 0.320 nan 8.210 nan 0.000 0.429 84 S N 3.813 119.502 115.700 -0.018 0.000 2.572 84 S HA 0.411 4.881 4.470 -0.001 0.000 0.279 84 S C 0.415 174.978 174.600 -0.061 0.000 1.341 84 S CA -0.623 57.552 58.200 -0.043 0.000 1.043 84 S CB 1.067 64.243 63.200 -0.039 0.000 0.887 84 S HN 0.687 nan 8.310 nan 0.000 0.516 85 A N 2.016 124.797 122.820 -0.066 0.000 2.440 85 A HA 0.386 4.706 4.320 -0.001 0.000 0.251 85 A C 1.253 178.789 177.584 -0.081 0.000 1.089 85 A CA -0.201 51.786 52.037 -0.083 0.000 0.779 85 A CB 0.128 19.093 19.000 -0.058 0.000 1.022 85 A HN 0.920 nan 8.150 nan 0.000 0.492 86 S N 1.099 116.730 115.700 -0.114 0.000 2.486 86 S HA 0.215 4.684 4.470 -0.001 0.000 0.220 86 S C 0.498 175.057 174.600 -0.068 0.000 1.011 86 S CA 0.640 58.784 58.200 -0.093 0.000 0.921 86 S CB -0.042 63.087 63.200 -0.118 0.000 0.785 86 S HN 0.792 nan 8.310 nan 0.000 0.517 87 K N 0.655 121.008 120.400 -0.077 0.000 2.587 87 K HA 0.452 4.772 4.320 -0.001 0.000 0.276 87 K C -1.728 174.889 176.600 0.028 0.000 0.956 87 K CA -0.249 56.030 56.287 -0.015 0.000 0.857 87 K CB 1.824 34.311 32.500 -0.022 0.000 1.431 87 K HN 0.272 nan 8.250 nan 0.000 0.420 88 S N 2.293 118.057 115.700 0.107 0.000 2.595 88 S HA 0.737 5.206 4.470 -0.001 0.000 0.281 88 S C -0.798 173.921 174.600 0.199 0.000 1.117 88 S CA -0.832 57.473 58.200 0.176 0.000 0.873 88 S CB 1.234 64.570 63.200 0.228 0.000 1.108 88 S HN 0.492 nan 8.310 nan 0.000 0.477 89 I N 1.856 122.568 120.570 0.238 0.000 2.540 89 I HA 0.279 4.449 4.170 -0.001 0.000 0.280 89 I C -0.869 175.417 176.117 0.282 0.000 1.083 89 I CA -0.848 60.594 61.300 0.238 0.000 1.080 89 I CB 1.921 40.075 38.000 0.256 0.000 1.205 89 I HN 0.453 nan 8.210 nan 0.000 0.459 90 V N 4.902 124.914 119.914 0.162 0.000 2.715 90 V HA 0.040 4.159 4.120 -0.001 0.000 0.299 90 V C 0.830 177.004 176.094 0.133 0.000 1.054 90 V CA -0.175 62.187 62.300 0.103 0.000 1.077 90 V CB 0.719 32.525 31.823 -0.029 0.000 0.972 90 V HN 0.606 nan 8.190 nan 0.000 0.484 91 H N 7.796 126.813 119.070 -0.088 0.000 3.038 91 H HA 0.004 4.559 4.556 -0.001 0.000 0.338 91 H C -1.396 173.839 175.328 -0.154 0.000 1.041 91 H CA -0.843 54.970 56.048 -0.392 0.000 1.394 91 H CB 1.504 30.892 29.762 -0.623 0.000 1.357 91 H HN 0.420 nan 8.280 nan 0.000 0.600 92 P HA -0.095 nan 4.420 nan 0.000 0.219 92 P C 0.632 177.932 177.300 0.000 0.000 1.146 92 P CA 1.024 64.008 63.100 -0.195 0.000 0.808 92 P CB 0.392 31.947 31.700 -0.241 0.000 0.779 93 S N -1.993 113.834 115.700 0.210 0.000 2.575 93 S HA 0.095 4.565 4.470 -0.001 0.000 0.237 93 S C 0.200 174.911 174.600 0.185 0.000 0.975 93 S CA -0.613 57.705 58.200 0.196 0.000 0.960 93 S CB -0.805 62.514 63.200 0.199 0.000 0.822 93 S HN 0.087 nan 8.310 nan 0.000 0.472 94 Y N 4.074 124.420 120.300 0.077 0.000 2.717 94 Y HA 0.167 4.718 4.550 0.001 0.000 0.330 94 Y C 0.177 176.070 175.900 -0.010 0.000 1.217 94 Y CA -0.370 57.733 58.100 0.003 0.000 1.506 94 Y CB 0.147 38.610 38.460 0.005 0.000 1.268 94 Y HN 0.095 nan 8.280 nan 0.000 0.561 95 N N 3.703 122.077 118.700 -0.543 0.000 2.443 95 N HA 0.078 4.817 4.740 -0.001 0.000 0.269 95 N C 0.183 175.146 175.510 -0.911 0.000 0.985 95 N CA 0.274 52.972 53.050 -0.586 0.000 0.921 95 N CB 1.451 39.773 38.487 -0.276 0.000 1.195 95 N HN 0.763 nan 8.380 nan 0.000 0.492 96 S N 3.048 118.203 115.700 -0.909 0.000 2.489 96 S HA -0.006 4.464 4.470 -0.001 0.000 0.228 96 S C 1.106 175.525 174.600 -0.302 0.000 0.995 96 S CA 0.376 58.219 58.200 -0.596 0.000 0.934 96 S CB 0.068 63.111 63.200 -0.262 0.000 0.771 96 S HN 0.500 nan 8.310 nan 0.000 0.522 97 N N 2.246 120.777 118.700 -0.282 0.000 2.173 97 N HA -0.036 4.704 4.740 -0.001 0.000 0.184 97 N C 1.940 177.289 175.510 -0.269 0.000 1.025 97 N CA 2.051 54.967 53.050 -0.223 0.000 0.852 97 N CB -0.763 37.620 38.487 -0.174 0.000 0.998 97 N HN 0.800 nan 8.380 nan 0.000 0.427 98 T N -1.451 112.939 114.554 -0.274 0.000 3.044 98 T HA 0.248 4.598 4.350 -0.001 0.000 0.250 98 T C 1.073 175.566 174.700 -0.343 0.000 1.081 98 T CA -0.070 61.855 62.100 -0.292 0.000 1.040 98 T CB 0.025 68.778 68.868 -0.191 0.000 0.962 98 T HN 0.189 nan 8.240 nan 0.000 0.506 99 L N -0.084 120.975 121.223 -0.274 0.000 4.429 99 L HA -0.180 4.159 4.340 -0.001 0.000 0.422 99 L C 0.170 177.069 176.870 0.049 0.000 1.149 99 L CA 0.166 54.954 54.840 -0.086 0.000 0.972 99 L CB -2.512 39.428 42.059 -0.198 0.000 2.059 99 L HN 0.372 nan 8.230 nan 0.000 0.870 100 N N 2.238 120.926 118.700 -0.020 0.000 2.492 100 N HA 0.102 4.841 4.740 -0.001 0.000 0.262 100 N C 0.710 176.273 175.510 0.089 0.000 1.202 100 N CA 0.683 53.758 53.050 0.041 0.000 0.926 100 N CB 0.267 38.753 38.487 -0.002 0.000 1.078 100 N HN 0.258 nan 8.380 nan 0.000 0.454 101 N N 1.060 119.804 118.700 0.072 0.000 2.780 101 N HA -0.218 4.522 4.740 -0.001 0.000 0.247 101 N C -1.315 174.160 175.510 -0.060 0.000 1.076 101 N CA 0.402 53.395 53.050 -0.094 0.000 0.688 101 N CB -1.157 37.187 38.487 -0.239 0.000 0.957 101 N HN 0.649 nan 8.380 nan 0.000 0.551 102 D N 1.349 121.753 120.400 0.008 0.000 2.608 102 D HA 0.437 5.076 4.640 -0.001 0.000 0.224 102 D C -0.029 176.170 176.300 -0.169 0.000 1.123 102 D CA 0.040 54.038 54.000 -0.003 0.000 1.030 102 D CB -0.193 40.725 40.800 0.196 0.000 1.093 102 D HN 0.507 nan 8.370 nan 0.000 0.497 103 I N 2.392 122.789 120.570 -0.289 0.000 2.752 103 I HA 0.400 4.570 4.170 -0.001 0.000 0.295 103 I C -1.350 174.726 176.117 -0.068 0.000 1.219 103 I CA -0.825 60.347 61.300 -0.214 0.000 1.030 103 I CB 1.440 39.187 38.000 -0.421 0.000 1.259 103 I HN 0.180 nan 8.210 nan 0.000 0.423 104 M N 6.158 125.807 119.600 0.082 0.000 2.618 104 M HA 0.624 5.103 4.480 -0.001 0.000 0.281 104 M C -2.215 174.253 176.300 0.281 0.000 1.267 104 M CA -0.900 54.540 55.300 0.233 0.000 0.845 104 M CB 2.437 35.120 32.600 0.138 0.000 1.732 104 M HN 0.412 nan 8.290 nan 0.000 0.461 105 L N 1.857 123.269 121.223 0.316 0.000 2.346 105 L HA 0.712 5.052 4.340 -0.001 0.000 0.274 105 L C -1.209 175.865 176.870 0.341 0.000 1.007 105 L CA -0.735 54.286 54.840 0.302 0.000 0.818 105 L CB 2.364 44.530 42.059 0.179 0.000 1.284 105 L HN 0.668 nan 8.230 nan 0.000 0.424 106 I N 2.693 123.452 120.570 0.315 0.000 2.447 106 I HA 0.343 4.513 4.170 -0.001 0.000 0.287 106 I C -0.433 175.629 176.117 -0.091 0.000 1.023 106 I CA -0.593 60.782 61.300 0.125 0.000 1.083 106 I CB 2.082 40.125 38.000 0.071 0.000 1.245 106 I HN 0.486 nan 8.210 nan 0.000 0.434 107 K N 6.757 126.875 120.400 -0.470 0.000 2.156 107 K HA 0.585 4.905 4.320 -0.001 0.000 0.271 107 K C -0.941 175.370 176.600 -0.482 0.000 0.995 107 K CA -0.587 55.114 56.287 -0.977 0.000 0.890 107 K CB 1.113 32.791 32.500 -1.369 0.000 1.073 107 K HN 0.547 nan 8.250 nan 0.000 0.454 108 L N 4.799 125.767 121.223 -0.425 0.000 2.371 108 L HA 0.188 4.527 4.340 -0.001 0.000 0.272 108 L C 1.327 178.074 176.870 -0.205 0.000 1.124 108 L CA -0.265 54.436 54.840 -0.232 0.000 0.816 108 L CB 0.996 42.961 42.059 -0.157 0.000 1.129 108 L HN 0.717 nan 8.230 nan 0.000 0.448 109 K N 0.856 121.177 120.400 -0.132 0.000 2.209 109 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 109 K C 0.492 177.043 176.600 -0.081 0.000 1.048 109 K CA 0.969 57.197 56.287 -0.100 0.000 0.940 109 K CB 0.079 32.539 32.500 -0.066 0.000 0.729 109 K HN 0.768 nan 8.250 nan 0.000 0.451 110 S N -0.985 114.672 115.700 -0.072 0.000 2.595 110 S HA 0.647 5.116 4.470 -0.001 0.000 0.281 110 S C -0.792 173.777 174.600 -0.051 0.000 1.117 110 S CA -1.222 56.947 58.200 -0.051 0.000 0.873 110 S CB 2.062 65.244 63.200 -0.031 0.000 1.108 110 S HN 0.097 nan 8.310 nan 0.000 0.477 111 A N 1.265 124.065 122.820 -0.034 0.000 2.440 111 A HA 0.692 5.012 4.320 -0.001 0.000 0.251 111 A C 0.773 178.353 177.584 -0.007 0.000 1.089 111 A CA -0.106 51.919 52.037 -0.019 0.000 0.779 111 A CB -0.573 18.425 19.000 -0.003 0.000 1.022 111 A HN 1.659 nan 8.150 nan 0.000 0.492 112 A N 2.557 125.379 122.820 0.003 0.000 2.445 112 A HA 0.481 4.801 4.320 -0.001 0.000 0.242 112 A C 0.697 178.290 177.584 0.016 0.000 1.075 112 A CA -0.019 52.026 52.037 0.014 0.000 0.777 112 A CB -0.057 18.961 19.000 0.029 0.000 1.013 112 A HN 0.932 nan 8.150 nan 0.000 0.493 113 S N 1.598 117.305 115.700 0.012 0.000 2.416 113 S HA 0.404 4.873 4.470 -0.001 0.000 0.287 113 S C -0.173 174.439 174.600 0.019 0.000 1.139 113 S CA -0.231 57.976 58.200 0.012 0.000 1.058 113 S CB -0.150 63.052 63.200 0.002 0.000 0.967 113 S HN 0.479 nan 8.310 nan 0.000 0.495 114 L N 4.756 125.994 121.223 0.025 0.000 2.312 114 L HA 0.553 4.893 4.340 -0.001 0.000 0.281 114 L C 0.199 177.084 176.870 0.026 0.000 1.070 114 L CA -0.518 54.341 54.840 0.032 0.000 0.805 114 L CB 0.609 42.691 42.059 0.040 0.000 1.174 114 L HN 0.737 nan 8.230 nan 0.000 0.434 115 N N -0.993 117.724 118.700 0.028 0.000 3.378 115 N HA 0.153 4.892 4.740 -0.001 0.000 0.294 115 N C 0.291 175.818 175.510 0.028 0.000 1.544 115 N CA -0.276 52.788 53.050 0.023 0.000 0.872 115 N CB 0.539 39.036 38.487 0.016 0.000 1.670 115 N HN 0.319 nan 8.380 nan 0.000 0.551 116 S N -0.404 115.310 115.700 0.024 0.000 2.383 116 S HA -0.149 4.320 4.470 -0.001 0.000 0.229 116 S C 1.356 175.972 174.600 0.028 0.000 1.030 116 S CA 0.853 59.069 58.200 0.027 0.000 1.002 116 S CB -0.481 62.731 63.200 0.021 0.000 0.829 116 S HN 0.558 nan 8.310 nan 0.000 0.467 117 R N 0.245 120.758 120.500 0.022 0.000 2.246 117 R HA 0.290 4.630 4.340 -0.001 0.000 0.199 117 R C -0.491 175.823 176.300 0.023 0.000 0.984 117 R CA 0.348 56.459 56.100 0.017 0.000 1.015 117 R CB 0.231 30.539 30.300 0.014 0.000 0.930 117 R HN 0.275 nan 8.270 nan 0.000 0.475 118 V N 0.968 120.902 119.914 0.034 0.000 2.447 118 V HA 0.638 4.758 4.120 -0.001 0.000 0.292 118 V C -0.740 175.391 176.094 0.062 0.000 1.021 118 V CA -0.768 61.560 62.300 0.047 0.000 0.850 118 V CB 1.452 33.301 31.823 0.043 0.000 1.005 118 V HN 0.188 nan 8.190 nan 0.000 0.426 119 A N 3.427 126.300 122.820 0.089 0.000 2.549 119 A HA 0.881 5.200 4.320 -0.001 0.000 0.297 119 A C -0.132 177.543 177.584 0.152 0.000 1.061 119 A CA -0.376 51.725 52.037 0.108 0.000 0.690 119 A CB 1.936 21.002 19.000 0.110 0.000 1.287 119 A HN 0.984 nan 8.150 nan 0.000 0.402 120 S N 0.433 116.206 115.700 0.122 0.000 2.603 120 S HA 0.609 5.079 4.470 -0.001 0.000 0.268 120 S C -0.073 174.587 174.600 0.099 0.000 1.317 120 S CA -0.215 58.057 58.200 0.120 0.000 1.012 120 S CB 0.795 64.046 63.200 0.085 0.000 0.926 120 S HN 1.260 nan 8.310 nan 0.000 0.539 121 I N 1.202 121.791 120.570 0.030 0.000 2.412 121 I HA 0.419 4.589 4.170 -0.001 0.000 0.296 121 I C 0.011 176.079 176.117 -0.082 0.000 0.987 121 I CA -0.135 61.084 61.300 -0.135 0.000 1.180 121 I CB 1.739 39.431 38.000 -0.512 0.000 1.340 121 I HN 0.784 nan 8.210 nan 0.000 0.455 122 S N 6.613 122.264 115.700 -0.081 0.000 2.562 122 S HA 0.384 4.853 4.470 -0.001 0.000 0.281 122 S C -0.038 174.533 174.600 -0.048 0.000 1.333 122 S CA -0.433 57.738 58.200 -0.047 0.000 1.052 122 S CB 0.202 63.378 63.200 -0.039 0.000 0.884 122 S HN 0.459 nan 8.310 nan 0.000 0.506 123 L N 4.282 125.492 121.223 -0.022 0.000 2.436 123 L HA 0.341 4.680 4.340 -0.001 0.000 0.265 123 L C -1.878 174.988 176.870 -0.007 0.000 1.168 123 L CA -1.980 52.858 54.840 -0.004 0.000 0.815 123 L CB 0.096 42.161 42.059 0.010 0.000 1.109 123 L HN 0.385 nan 8.230 nan 0.000 0.462 124 P HA 0.127 nan 4.420 nan 0.000 0.274 124 P C -0.544 176.755 177.300 -0.003 0.000 1.231 124 P CA -0.372 62.724 63.100 -0.006 0.000 0.790 124 P CB 0.764 32.464 31.700 -0.001 0.000 0.951 128 c N 2.198 120.772 118.600 -0.044 0.000 2.657 128 c HA 0.783 5.353 4.570 -0.001 0.000 0.404 128 c C 1.526 175.557 174.090 -0.098 0.000 1.291 128 c CA 0.321 56.609 56.329 -0.068 0.000 2.218 128 c CB -0.264 42.208 42.510 -0.062 0.000 2.687 128 c HN 1.128 nan 8.230 nan 0.000 0.634 129 A N 2.827 125.553 122.820 -0.156 0.000 2.286 129 A HA 0.648 4.967 4.320 -0.001 0.000 0.286 129 A C 0.299 177.770 177.584 -0.188 0.000 1.097 129 A CA -0.115 51.815 52.037 -0.177 0.000 0.821 129 A CB 0.362 19.222 19.000 -0.233 0.000 1.076 129 A HN 0.885 nan 8.150 nan 0.000 0.490 133 G N 0.588 109.349 108.800 -0.066 0.000 2.258 133 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.233 133 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.233 133 G C 0.538 175.402 174.900 -0.060 0.000 1.006 133 G CA 0.556 45.622 45.100 -0.056 0.000 0.620 133 G HN 1.745 nan 8.290 nan 0.000 0.511 134 T N 1.670 116.178 114.554 -0.077 0.000 2.867 134 T HA 0.416 4.765 4.350 -0.001 0.000 0.297 134 T C 0.353 175.012 174.700 -0.069 0.000 0.989 134 T CA 0.638 62.693 62.100 -0.074 0.000 1.159 134 T CB 1.452 70.260 68.868 -0.101 0.000 0.928 134 T HN 0.512 nan 8.240 nan 0.000 0.538 135 Q N 1.974 121.748 119.800 -0.043 0.000 2.286 135 Q HA 0.405 4.745 4.340 -0.001 0.000 0.257 135 Q C -0.993 174.995 176.000 -0.021 0.000 0.941 135 Q CA -0.179 55.609 55.803 -0.025 0.000 0.912 135 Q CB 0.376 29.116 28.738 0.003 0.000 1.192 135 Q HN 0.803 nan 8.270 nan 0.000 0.410 136 c N 2.773 121.363 118.600 -0.017 0.000 2.848 136 c HA 0.677 5.247 4.570 -0.001 0.000 0.317 136 c C -1.137 172.967 174.090 0.022 0.000 1.260 136 c CA -1.009 55.314 56.329 -0.011 0.000 1.656 136 c CB 1.226 43.710 42.510 -0.044 0.000 2.174 136 c HN 0.853 nan 8.230 nan 0.000 0.479 137 L N 2.264 123.508 121.223 0.035 0.000 2.305 137 L HA 0.707 5.046 4.340 -0.001 0.000 0.284 137 L C -0.812 176.080 176.870 0.037 0.000 1.013 137 L CA 0.026 54.902 54.840 0.060 0.000 0.819 137 L CB 0.370 42.487 42.059 0.097 0.000 1.227 137 L HN 0.565 nan 8.230 nan 0.000 0.417 138 I N 4.178 124.755 120.570 0.012 0.000 2.441 138 I HA 0.642 4.811 4.170 -0.001 0.000 0.295 138 I C -0.265 175.829 176.117 -0.038 0.000 0.994 138 I CA -0.384 60.916 61.300 -0.000 0.000 1.144 138 I CB 1.938 39.938 38.000 -0.001 0.000 1.314 138 I HN 0.731 nan 8.210 nan 0.000 0.445 139 S N 3.225 118.897 115.700 -0.047 0.000 2.588 139 S HA 1.003 5.472 4.470 -0.001 0.000 0.275 139 S C -0.541 173.957 174.600 -0.169 0.000 1.130 139 S CA -0.703 57.398 58.200 -0.166 0.000 0.855 139 S CB 2.498 65.557 63.200 -0.235 0.000 1.116 139 S HN 1.142 nan 8.310 nan 0.000 0.472 140 G N -0.222 108.387 108.800 -0.318 0.000 2.313 140 G HA2 0.378 4.337 3.960 -0.001 0.000 0.296 140 G HA3 0.378 4.337 3.960 -0.001 0.000 0.296 140 G C -1.415 173.267 174.900 -0.365 0.000 1.356 140 G CA -0.797 44.134 45.100 -0.281 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.552 141 W N 1.201 122.459 121.300 -0.070 0.000 3.067 141 W HA 0.400 5.059 4.660 -0.001 0.000 0.417 141 W C 1.043 177.587 176.519 0.040 0.000 1.029 141 W CA -0.072 57.189 57.345 -0.139 0.000 1.992 141 W CB 0.824 29.988 29.460 -0.493 0.000 1.122 141 W HN 0.794 nan 8.180 nan 0.000 0.681 142 G N 1.116 110.080 108.800 0.273 0.000 2.588 142 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.278 142 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.278 142 G C 0.009 174.938 174.900 0.048 0.000 1.307 142 G CA -0.441 44.844 45.100 0.309 0.000 1.016 142 G HN -0.067 nan 8.290 nan 0.000 0.503 143 N N -0.756 117.829 118.700 -0.192 0.000 2.412 143 N HA -0.007 4.733 4.740 -0.001 0.000 0.254 143 N C 1.463 176.839 175.510 -0.225 0.000 1.232 143 N CA 0.773 53.492 53.050 -0.552 0.000 0.880 143 N CB 0.955 39.154 38.487 -0.481 0.000 1.076 143 N HN 0.470 nan 8.380 nan 0.000 0.458 144 T N -0.620 113.809 114.554 -0.209 0.000 3.069 144 T HA 0.248 4.598 4.350 -0.001 0.000 0.252 144 T C 0.277 174.930 174.700 -0.079 0.000 1.053 144 T CA 0.125 62.163 62.100 -0.103 0.000 0.964 144 T CB 0.068 68.891 68.868 -0.074 0.000 1.005 144 T HN 0.342 nan 8.240 nan 0.000 0.532 145 K N 1.258 121.599 120.400 -0.098 0.000 2.259 145 K HA 0.462 4.782 4.320 -0.001 0.000 0.252 145 K C 0.703 177.280 176.600 -0.038 0.000 0.936 145 K CA -0.321 55.932 56.287 -0.057 0.000 0.810 145 K CB 1.976 34.443 32.500 -0.056 0.000 1.143 145 K HN 0.126 nan 8.250 nan 0.000 0.427 146 S N -0.130 115.561 115.700 -0.016 0.000 2.478 146 S HA 0.041 4.510 4.470 -0.001 0.000 0.222 146 S C 0.485 175.089 174.600 0.005 0.000 1.008 146 S CA 0.030 58.231 58.200 0.001 0.000 0.928 146 S CB 0.230 63.434 63.200 0.008 0.000 0.781 146 S HN 0.330 nan 8.310 nan 0.000 0.518 147 S N 0.940 116.640 115.700 0.000 0.000 2.605 147 S HA 0.729 5.198 4.470 -0.001 0.000 0.308 147 S C 0.302 174.903 174.600 0.001 0.000 1.113 147 S CA -0.292 57.912 58.200 0.006 0.000 1.049 147 S CB 1.187 64.391 63.200 0.007 0.000 1.001 147 S HN 1.050 nan 8.310 nan 0.000 0.480 148 G N 2.524 111.328 108.800 0.008 0.000 2.632 148 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.224 148 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.224 148 G C -0.703 174.193 174.900 -0.007 0.000 1.341 148 G CA -0.401 44.705 45.100 0.009 0.000 0.880 148 G HN 0.912 nan 8.290 nan 0.000 0.566 149 T N -0.150 114.400 114.554 -0.007 0.000 3.071 149 T HA 0.658 5.008 4.350 -0.001 0.000 0.311 149 T C -0.730 173.945 174.700 -0.040 0.000 1.042 149 T CA 0.424 62.504 62.100 -0.034 0.000 1.028 149 T CB 1.675 70.592 68.868 0.082 0.000 1.068 149 T HN 1.558 nan 8.240 nan 0.000 0.451 150 S N 2.439 118.039 115.700 -0.165 0.000 2.649 150 S HA 0.596 5.065 4.470 -0.001 0.000 0.274 150 S C -1.877 172.586 174.600 -0.229 0.000 1.176 150 S CA -0.588 57.559 58.200 -0.090 0.000 0.988 150 S CB 0.511 63.683 63.200 -0.047 0.000 1.071 150 S HN 0.556 nan 8.310 nan 0.000 0.478 151 Y N 4.750 125.081 120.300 0.052 0.000 2.331 151 Y HA 0.441 4.990 4.550 -0.001 0.000 0.338 151 Y C -1.304 174.636 175.900 0.066 0.000 0.992 151 Y CA -1.607 56.534 58.100 0.069 0.000 1.121 151 Y CB 1.494 40.001 38.460 0.080 0.000 1.184 151 Y HN 0.532 nan 8.280 nan 0.000 0.469 152 P HA 0.052 nan 4.420 nan 0.000 0.258 152 P C -0.073 177.310 177.300 0.139 0.000 1.416 152 P CA 0.236 63.407 63.100 0.118 0.000 0.927 152 P CB 0.439 32.178 31.700 0.066 0.000 1.444 153 D N -0.280 120.218 120.400 0.164 0.000 6.856 153 D HA -0.221 4.418 4.640 -0.001 0.000 0.213 153 D C 1.095 177.564 176.300 0.281 0.000 2.089 153 D CA 1.865 55.964 54.000 0.164 0.000 0.396 153 D CB -1.142 39.714 40.800 0.092 0.000 0.294 153 D HN 0.333 nan 8.370 nan 0.000 1.175 154 V N -1.867 118.188 119.914 0.236 0.000 2.837 154 V HA 0.540 4.660 4.120 -0.001 0.000 0.310 154 V C 0.292 176.417 176.094 0.052 0.000 1.059 154 V CA -1.241 61.195 62.300 0.228 0.000 1.004 154 V CB 1.866 33.747 31.823 0.096 0.000 1.045 154 V HN 0.042 nan 8.190 nan 0.000 0.465 155 L N 3.270 124.398 121.223 -0.157 0.000 2.410 155 L HA 0.418 4.757 4.340 -0.001 0.000 0.273 155 L C 0.201 176.793 176.870 -0.462 0.000 1.152 155 L CA 0.586 54.982 54.840 -0.740 0.000 0.855 155 L CB 0.012 41.610 42.059 -0.768 0.000 1.129 155 L HN 0.752 nan 8.230 nan 0.000 0.463 156 K N 4.032 124.142 120.400 -0.484 0.000 2.156 156 K HA 0.547 4.867 4.320 -0.001 0.000 0.250 156 K C -1.086 175.253 176.600 -0.434 0.000 0.955 156 K CA -0.436 55.627 56.287 -0.374 0.000 0.855 156 K CB 1.693 34.047 32.500 -0.243 0.000 1.101 156 K HN 0.600 nan 8.250 nan 0.000 0.434 157 c N 1.574 119.828 118.600 -0.576 0.000 2.802 157 c HA 0.670 5.240 4.570 -0.001 0.000 0.307 157 c C -1.085 172.708 174.090 -0.495 0.000 1.222 157 c CA -0.815 55.129 56.329 -0.640 0.000 1.580 157 c CB 1.431 43.312 42.510 -1.047 0.000 2.119 157 c HN 0.756 nan 8.230 nan 0.000 0.479 158 L N 2.646 123.779 121.223 -0.150 0.000 2.505 158 L HA 0.526 4.866 4.340 -0.001 0.000 0.266 158 L C -0.940 176.033 176.870 0.172 0.000 0.954 158 L CA -0.179 54.716 54.840 0.091 0.000 0.852 158 L CB 1.181 43.291 42.059 0.085 0.000 1.282 158 L HN 0.623 nan 8.230 nan 0.000 0.403 159 K N 4.001 124.563 120.400 0.269 0.000 2.227 159 K HA 0.865 5.184 4.320 -0.001 0.000 0.280 159 K C -0.880 175.864 176.600 0.240 0.000 1.041 159 K CA -0.318 56.092 56.287 0.205 0.000 0.905 159 K CB 1.549 34.157 32.500 0.180 0.000 1.068 159 K HN 0.736 nan 8.250 nan 0.000 0.470 160 A N 4.257 127.157 122.820 0.133 0.000 2.574 160 A HA 0.586 4.906 4.320 -0.001 0.000 0.297 160 A C -2.852 174.674 177.584 -0.097 0.000 1.062 160 A CA -1.489 50.562 52.037 0.022 0.000 0.686 160 A CB 1.625 20.638 19.000 0.023 0.000 1.285 160 A HN 0.426 nan 8.150 nan 0.000 0.403 161 P HA 0.508 nan 4.420 nan 0.000 0.284 161 P C -0.509 176.717 177.300 -0.124 0.000 1.258 161 P CA -0.348 62.660 63.100 -0.153 0.000 0.824 161 P CB 0.853 32.453 31.700 -0.165 0.000 1.038 162 I N 2.137 122.657 120.570 -0.083 0.000 2.648 162 I HA 0.063 4.232 4.170 -0.001 0.000 0.284 162 I C 0.860 176.960 176.117 -0.028 0.000 1.153 162 I CA -0.036 61.243 61.300 -0.035 0.000 1.426 162 I CB -0.028 37.876 38.000 -0.160 0.000 1.381 162 I HN 0.121 nan 8.210 nan 0.000 0.571 163 L N 5.154 126.398 121.223 0.035 0.000 2.375 163 L HA 0.322 4.662 4.340 -0.001 0.000 0.268 163 L C 0.669 177.559 176.870 0.033 0.000 1.058 163 L CA -0.681 54.171 54.840 0.019 0.000 0.803 163 L CB 1.476 43.555 42.059 0.033 0.000 1.212 163 L HN 0.693 nan 8.230 nan 0.000 0.451 164 S N -1.004 114.706 115.700 0.017 0.000 2.563 164 S HA -0.082 4.388 4.470 -0.001 0.000 0.284 164 S C 0.635 175.262 174.600 0.045 0.000 1.331 164 S CA -0.286 57.926 58.200 0.020 0.000 1.047 164 S CB 0.913 64.120 63.200 0.011 0.000 0.859 164 S HN 0.771 nan 8.310 nan 0.000 0.514 165 D N 2.036 122.463 120.400 0.046 0.000 2.123 165 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 165 D C 2.163 178.497 176.300 0.057 0.000 0.992 165 D CA 2.103 56.141 54.000 0.063 0.000 0.833 165 D CB -0.357 40.474 40.800 0.053 0.000 0.954 165 D HN 0.704 nan 8.370 nan 0.000 0.455 166 S N -0.616 115.108 115.700 0.040 0.000 2.368 166 S HA -0.210 4.259 4.470 -0.001 0.000 0.225 166 S C 2.171 176.792 174.600 0.035 0.000 1.030 166 S CA 1.585 59.806 58.200 0.035 0.000 0.999 166 S CB -0.936 62.278 63.200 0.023 0.000 0.844 166 S HN 0.364 nan 8.310 nan 0.000 0.459 167 S N 0.707 116.425 115.700 0.031 0.000 2.383 167 S HA -0.118 4.352 4.470 -0.001 0.000 0.227 167 S C 2.133 176.757 174.600 0.039 0.000 1.026 167 S CA 0.792 59.006 58.200 0.024 0.000 0.981 167 S CB -1.377 61.832 63.200 0.016 0.000 0.818 167 S HN 0.688 nan 8.310 nan 0.000 0.472 168 c N 2.164 120.805 118.600 0.068 0.000 2.432 168 c HA 0.064 4.634 4.570 -0.001 0.000 0.277 168 c C 2.724 176.901 174.090 0.144 0.000 1.249 168 c CA 1.149 57.545 56.329 0.113 0.000 1.725 168 c CB -1.203 41.379 42.510 0.120 0.000 2.028 168 c HN 0.655 nan 8.230 nan 0.000 0.477 169 K N 0.463 120.930 120.400 0.112 0.000 2.097 169 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 169 K C 2.232 178.886 176.600 0.090 0.000 1.049 169 K CA 1.744 58.101 56.287 0.117 0.000 0.933 169 K CB -0.226 32.327 32.500 0.088 0.000 0.717 169 K HN 0.434 nan 8.250 nan 0.000 0.442 170 S N 0.862 116.592 115.700 0.050 0.000 2.383 170 S HA -0.115 4.354 4.470 -0.001 0.000 0.227 170 S C 2.078 176.665 174.600 -0.022 0.000 1.026 170 S CA 1.138 59.349 58.200 0.018 0.000 0.981 170 S CB -0.131 63.072 63.200 0.005 0.000 0.818 170 S HN 0.425 nan 8.310 nan 0.000 0.472 171 A N 0.046 122.829 122.820 -0.062 0.000 1.930 171 A HA 0.029 4.349 4.320 -0.001 0.000 0.217 171 A C 0.413 177.770 177.584 -0.378 0.000 1.175 171 A CA 1.003 52.886 52.037 -0.257 0.000 0.627 171 A CB -0.291 18.496 19.000 -0.354 0.000 0.815 171 A HN 0.534 nan 8.150 nan 0.000 0.443 172 Y N -0.523 119.812 120.300 0.059 0.000 2.584 172 Y HA 0.338 4.887 4.550 -0.002 0.000 0.358 172 Y C -2.721 173.244 175.900 0.109 0.000 1.028 172 Y CA -3.323 54.846 58.100 0.116 0.000 1.148 172 Y CB 0.348 38.920 38.460 0.187 0.000 1.126 172 Y HN 0.091 nan 8.280 nan 0.000 0.658 173 P HA 0.073 nan 4.420 nan 0.000 0.262 173 P C 1.058 178.434 177.300 0.127 0.000 1.182 173 P CA 1.516 64.689 63.100 0.121 0.000 0.761 173 P CB 0.782 32.526 31.700 0.073 0.000 0.795 174 G N 2.889 111.750 108.800 0.103 0.000 2.162 174 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 174 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 174 G C 0.656 175.605 174.900 0.082 0.000 0.976 174 G CA 0.403 45.548 45.100 0.075 0.000 0.655 174 G HN 0.581 nan 8.290 nan 0.000 0.533 175 Q N -1.040 118.846 119.800 0.144 0.000 2.245 175 Q HA 0.367 4.707 4.340 -0.001 0.000 0.250 175 Q C 0.601 176.733 176.000 0.221 0.000 0.830 175 Q CA -0.143 55.752 55.803 0.154 0.000 0.950 175 Q CB 1.136 30.018 28.738 0.240 0.000 1.124 175 Q HN 0.484 nan 8.270 nan 0.000 0.502 176 I N 2.729 123.426 120.570 0.211 0.000 2.304 176 I HA 0.167 4.337 4.170 -0.001 0.000 0.291 176 I C 0.789 176.986 176.117 0.134 0.000 1.018 176 I CA 0.028 61.445 61.300 0.195 0.000 1.260 176 I CB 0.658 38.759 38.000 0.168 0.000 1.390 176 I HN 0.081 nan 8.210 nan 0.000 0.475 177 T N 1.629 116.261 114.554 0.129 0.000 2.862 177 T HA 0.213 4.563 4.350 -0.001 0.000 0.276 177 T C 1.273 176.028 174.700 0.092 0.000 0.974 177 T CA -0.189 61.967 62.100 0.092 0.000 0.966 177 T CB 1.171 70.085 68.868 0.077 0.000 1.072 177 T HN 0.583 nan 8.240 nan 0.000 0.538 178 S N 0.203 115.943 115.700 0.066 0.000 2.547 178 S HA -0.051 4.419 4.470 -0.001 0.000 0.235 178 S C 0.975 175.617 174.600 0.071 0.000 0.980 178 S CA 0.181 58.416 58.200 0.058 0.000 0.941 178 S CB -0.640 62.575 63.200 0.024 0.000 0.763 178 S HN 0.711 nan 8.310 nan 0.000 0.532 179 N N 0.795 119.554 118.700 0.097 0.000 2.251 179 N HA 0.379 5.118 4.740 -0.001 0.000 0.217 179 N C -0.482 175.151 175.510 0.205 0.000 1.124 179 N CA 0.225 53.365 53.050 0.151 0.000 0.843 179 N CB 0.333 38.927 38.487 0.178 0.000 1.024 179 N HN 0.521 nan 8.380 nan 0.000 0.501 180 M N 0.303 120.010 119.600 0.179 0.000 2.550 180 M HA 0.464 4.944 4.480 -0.001 0.000 0.292 180 M C -1.284 175.139 176.300 0.205 0.000 1.221 180 M CA -1.013 54.369 55.300 0.137 0.000 0.873 180 M CB 2.598 35.263 32.600 0.108 0.000 1.727 180 M HN -0.040 nan 8.290 nan 0.000 0.459 181 F N -1.039 118.955 119.950 0.072 0.000 2.626 181 F HA 0.884 5.410 4.527 -0.002 0.000 0.311 181 F C -1.224 174.621 175.800 0.075 0.000 1.088 181 F CA -1.067 56.970 58.000 0.062 0.000 0.949 181 F CB 0.733 39.768 39.000 0.059 0.000 1.322 181 F HN 0.522 nan 8.300 nan 0.000 0.461 182 c N 0.905 119.655 118.600 0.249 0.000 2.464 182 c HA 0.974 5.543 4.570 -0.001 0.000 0.398 182 c C 1.045 175.330 174.090 0.326 0.000 1.451 182 c CA 0.650 57.083 56.329 0.172 0.000 1.986 182 c CB 0.536 43.114 42.510 0.115 0.000 2.004 182 c HN 1.516 nan 8.230 nan 0.000 0.530 183 G N 0.044 108.778 108.800 -0.109 0.000 2.475 183 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.223 183 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.223 183 G C -1.475 173.124 174.900 -0.502 0.000 1.201 183 G CA -0.165 44.831 45.100 -0.173 0.000 0.962 183 G HN 0.701 nan 8.290 nan 0.000 0.586 184 Y N 0.029 120.363 120.300 0.057 0.000 2.332 184 Y HA 0.554 5.104 4.550 -0.000 0.000 0.325 184 Y C 1.279 177.195 175.900 0.027 0.000 1.054 184 Y CA -0.783 57.339 58.100 0.037 0.000 1.119 184 Y CB 1.565 40.045 38.460 0.033 0.000 1.168 184 Y HN 0.451 nan 8.280 nan 0.000 0.439 185 L N 1.981 123.274 121.223 0.116 0.000 2.265 185 L HA -0.159 4.180 4.340 -0.001 0.000 0.215 185 L C 2.305 179.216 176.870 0.069 0.000 1.117 185 L CA 1.234 56.113 54.840 0.064 0.000 0.782 185 L CB -0.086 41.991 42.059 0.030 0.000 0.914 185 L HN 0.734 nan 8.230 nan 0.000 0.441 186 E N 0.548 120.808 120.200 0.100 0.000 2.008 186 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 186 E C 1.708 178.339 176.600 0.053 0.000 0.986 186 E CA 1.489 57.928 56.400 0.065 0.000 0.807 186 E CB -0.327 29.409 29.700 0.060 0.000 0.766 186 E HN 0.320 nan 8.360 nan 0.000 0.450 187 G N 1.033 109.848 108.800 0.024 0.000 2.253 187 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.209 187 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.209 187 G C 0.203 175.097 174.900 -0.010 0.000 0.997 187 G CA 0.121 45.218 45.100 -0.006 0.000 0.640 187 G HN 0.261 nan 8.290 nan 0.000 0.496 188 K N 0.634 121.049 120.400 0.024 0.000 2.578 188 K HA 0.601 4.921 4.320 -0.001 0.000 0.250 188 K C -1.758 174.943 176.600 0.169 0.000 0.955 188 K CA -0.704 55.615 56.287 0.053 0.000 0.825 188 K CB 2.299 34.752 32.500 -0.078 0.000 1.151 188 K HN 0.161 nan 8.250 nan 0.000 0.432 189 D N 0.404 120.884 120.400 0.134 0.000 2.755 189 D HA 0.102 4.741 4.640 -0.001 0.000 0.277 189 D C -0.892 175.480 176.300 0.121 0.000 1.261 189 D CA -0.297 53.794 54.000 0.152 0.000 0.759 189 D CB 1.466 42.335 40.800 0.115 0.000 1.279 189 D HN 0.391 nan 8.370 nan 0.000 0.420 190 S N -0.295 115.495 115.700 0.149 0.000 2.655 190 S HA 0.742 5.212 4.470 -0.001 0.000 0.265 190 S C 0.165 174.813 174.600 0.079 0.000 1.240 190 S CA -0.376 57.896 58.200 0.120 0.000 0.986 190 S CB 1.345 64.654 63.200 0.182 0.000 0.985 190 S HN 0.736 nan 8.310 nan 0.000 0.562 191 C N -0.527 118.824 119.300 0.085 0.000 3.293 191 C HA 0.511 4.971 4.460 -0.001 0.000 0.362 191 C C -1.366 173.704 174.990 0.134 0.000 1.539 191 C CA -0.523 58.544 59.018 0.081 0.000 1.201 191 C CB 0.746 28.512 27.740 0.043 0.000 1.770 191 C HN 1.021 nan 8.230 nan 0.000 0.440 192 Q N 0.773 120.664 119.800 0.150 0.000 2.304 192 Q HA 0.393 4.733 4.340 -0.001 0.000 0.315 192 Q C 1.087 177.289 176.000 0.336 0.000 1.075 192 Q CA 2.241 58.182 55.803 0.231 0.000 0.988 192 Q CB 0.028 28.912 28.738 0.242 0.000 1.146 192 Q HN 1.607 nan 8.270 nan 0.000 0.383 193 G N 2.490 111.500 108.800 0.349 0.000 2.217 193 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.246 193 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.246 193 G C 0.531 175.687 174.900 0.427 0.000 0.990 193 G CA 0.240 45.600 45.100 0.433 0.000 0.627 193 G HN 0.649 nan 8.290 nan 0.000 0.522 194 D N 0.968 121.546 120.400 0.296 0.000 2.333 194 D HA 0.163 4.802 4.640 -0.001 0.000 0.208 194 D C 1.422 177.843 176.300 0.203 0.000 0.984 194 D CA 0.767 54.908 54.000 0.234 0.000 0.873 194 D CB -0.031 40.868 40.800 0.165 0.000 0.935 194 D HN 0.369 nan 8.370 nan 0.000 0.521 195 S N -0.283 115.542 115.700 0.209 0.000 2.715 195 S HA 0.189 4.659 4.470 -0.001 0.000 0.318 195 S C 1.586 176.220 174.600 0.057 0.000 1.242 195 S CA 0.982 59.292 58.200 0.184 0.000 1.044 195 S CB 0.540 63.910 63.200 0.283 0.000 0.760 195 S HN 0.515 nan 8.310 nan 0.000 0.501 196 G N 2.265 111.083 108.800 0.029 0.000 2.253 196 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.251 196 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.251 196 G C 0.428 175.370 174.900 0.070 0.000 0.998 196 G CA 0.095 45.192 45.100 -0.004 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.524 197 G N 0.589 109.458 108.800 0.115 0.000 2.588 197 G HA2 0.662 4.622 3.960 -0.001 0.000 0.281 197 G HA3 0.662 4.622 3.960 -0.001 0.000 0.281 197 G C -2.163 172.827 174.900 0.150 0.000 1.236 197 G CA -0.435 44.747 45.100 0.136 0.000 0.969 197 G HN 0.324 nan 8.290 nan 0.000 0.504 198 P HA 0.345 nan 4.420 nan 0.000 0.282 198 P C -0.846 176.522 177.300 0.113 0.000 1.249 198 P CA -0.413 62.784 63.100 0.162 0.000 0.806 198 P CB 1.893 33.761 31.700 0.282 0.000 0.984 199 V N 3.263 123.220 119.914 0.071 0.000 2.376 199 V HA 0.248 4.368 4.120 -0.001 0.000 0.287 199 V C 0.184 176.289 176.094 0.018 0.000 1.015 199 V CA -0.640 61.662 62.300 0.003 0.000 0.834 199 V CB 1.786 33.557 31.823 -0.086 0.000 1.001 199 V HN 0.265 nan 8.190 nan 0.000 0.428 200 V N 4.029 123.948 119.914 0.008 0.000 2.495 200 V HA 0.528 4.648 4.120 -0.001 0.000 0.298 200 V C -0.335 175.745 176.094 -0.023 0.000 1.031 200 V CA -0.314 61.963 62.300 -0.038 0.000 0.871 200 V CB 1.875 33.651 31.823 -0.078 0.000 0.988 200 V HN 0.986 nan 8.190 nan 0.000 0.432 201 c N 2.589 121.162 118.600 -0.045 0.000 2.397 201 c HA 0.512 5.081 4.570 -0.001 0.000 0.325 201 c C 0.848 174.912 174.090 -0.043 0.000 1.201 201 c CA -0.830 55.473 56.329 -0.044 0.000 1.377 201 c CB 0.570 43.037 42.510 -0.072 0.000 2.038 201 c HN 1.018 nan 8.230 nan 0.000 0.457 202 S N 1.332 117.015 115.700 -0.027 0.000 3.614 202 S HA -0.126 4.343 4.470 -0.001 0.000 0.360 202 S C 1.220 175.804 174.600 -0.028 0.000 1.023 202 S CA 1.687 59.874 58.200 -0.023 0.000 1.114 202 S CB -1.466 61.717 63.200 -0.029 0.000 0.907 202 S HN 2.456 nan 8.310 nan 0.000 0.470 203 G N -0.807 107.974 108.800 -0.031 0.000 2.148 203 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 203 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 203 G C -0.020 174.829 174.900 -0.085 0.000 0.981 203 G CA 0.832 45.903 45.100 -0.047 0.000 0.670 203 G HN 0.581 nan 8.290 nan 0.000 0.528 210 Q N 2.182 122.006 119.800 0.041 0.000 2.392 210 Q HA 0.499 4.838 4.340 -0.001 0.000 0.219 210 Q C 0.614 176.786 176.000 0.286 0.000 0.895 210 Q CA 0.831 56.685 55.803 0.085 0.000 0.929 210 Q CB 1.755 30.469 28.738 -0.040 0.000 1.077 210 Q HN 0.751 nan 8.270 nan 0.000 0.532 211 G N 0.194 109.167 108.800 0.288 0.000 2.672 211 G HA2 0.674 4.634 3.960 -0.001 0.000 0.292 211 G HA3 0.674 4.634 3.960 -0.001 0.000 0.292 211 G C -1.335 173.680 174.900 0.192 0.000 1.375 211 G CA -0.568 44.730 45.100 0.329 0.000 0.890 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.689 121.373 120.570 0.190 0.000 2.498 212 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 212 I C 0.013 176.272 176.117 0.237 0.000 1.032 212 I CA -1.088 60.317 61.300 0.175 0.000 1.073 212 I CB 2.395 40.459 38.000 0.107 0.000 1.251 212 I HN 0.142 nan 8.210 nan 0.000 0.426 213 V N 5.131 125.203 119.914 0.263 0.000 2.475 213 V HA -0.047 4.073 4.120 -0.001 0.000 0.292 213 V C 0.866 177.021 176.094 0.100 0.000 1.003 213 V CA 0.794 63.205 62.300 0.185 0.000 1.120 213 V CB 0.601 32.548 31.823 0.207 0.000 0.937 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.241 120.901 115.700 -0.065 0.000 3.142 214 S HA 0.355 4.824 4.470 -0.001 0.000 0.223 214 S C -0.005 174.684 174.600 0.148 0.000 0.939 214 S CA 0.081 58.366 58.200 0.141 0.000 0.826 214 S CB 0.547 63.821 63.200 0.123 0.000 0.823 214 S HN 0.887 nan 8.310 nan 0.000 0.612 215 W N -0.271 120.859 121.300 -0.284 0.000 2.937 215 W HA 0.609 5.268 4.660 -0.001 0.000 0.360 215 W C -0.593 175.746 176.519 -0.300 0.000 1.215 215 W CA -0.495 56.686 57.345 -0.273 0.000 1.183 215 W CB 0.308 29.602 29.460 -0.277 0.000 1.458 215 W HN 0.605 nan 8.180 nan 0.000 0.574 216 G N 0.266 109.111 108.800 0.074 0.000 2.368 216 G HA2 0.411 4.370 3.960 -0.001 0.000 0.293 216 G HA3 0.411 4.370 3.960 -0.001 0.000 0.293 216 G C -1.874 173.164 174.900 0.231 0.000 1.467 216 G CA -0.184 44.887 45.100 -0.048 0.000 0.804 216 G HN 0.703 nan 8.290 nan 0.000 0.535 220 A N 0.036 122.892 122.820 0.060 0.000 2.557 220 A HA -0.158 4.162 4.320 -0.001 0.000 0.334 220 A C 0.892 178.505 177.584 0.048 0.000 1.512 220 A CA 2.171 54.243 52.037 0.059 0.000 1.099 220 A CB -1.234 17.792 19.000 0.043 0.000 0.893 220 A HN 0.547 nan 8.150 nan 0.000 0.415 221 Q N -0.187 119.643 119.800 0.049 0.000 2.259 221 Q HA 0.291 4.631 4.340 -0.001 0.000 0.246 221 Q C 0.387 176.402 176.000 0.026 0.000 0.920 221 Q CA -0.406 55.418 55.803 0.034 0.000 0.895 221 Q CB 0.790 29.548 28.738 0.034 0.000 1.220 221 Q HN 0.575 nan 8.270 nan 0.000 0.439 222 K N 1.587 121.996 120.400 0.015 0.000 2.484 222 K HA -0.133 4.187 4.320 -0.001 0.000 0.280 222 K C -0.301 176.288 176.600 -0.018 0.000 1.013 222 K CA 0.671 56.962 56.287 0.008 0.000 1.029 222 K CB -0.015 32.487 32.500 0.004 0.000 0.902 222 K HN 0.668 nan 8.250 nan 0.000 0.481 223 N N 1.817 120.501 118.700 -0.026 0.000 2.800 223 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 223 N C -1.264 174.148 175.510 -0.164 0.000 1.078 223 N CA 0.796 53.801 53.050 -0.076 0.000 0.804 223 N CB -0.286 38.157 38.487 -0.074 0.000 1.135 223 N HN 0.496 nan 8.380 nan 0.000 0.565 224 K N -0.101 120.232 120.400 -0.112 0.000 2.842 224 K HA 0.277 4.596 4.320 -0.001 0.000 0.176 224 K C -2.558 174.069 176.600 0.045 0.000 1.080 224 K CA -1.196 55.000 56.287 -0.150 0.000 0.954 224 K CB 1.476 33.947 32.500 -0.047 0.000 1.203 224 K HN 0.130 nan 8.250 nan 0.000 0.611 225 P HA 0.062 nan 4.420 nan 0.000 0.275 225 P C 0.448 177.794 177.300 0.076 0.000 1.266 225 P CA -0.185 62.977 63.100 0.102 0.000 0.793 225 P CB 0.753 32.505 31.700 0.087 0.000 1.074 226 G N -0.538 108.275 108.800 0.022 0.000 2.491 226 G HA2 0.407 4.367 3.960 -0.001 0.000 0.242 226 G HA3 0.407 4.367 3.960 -0.001 0.000 0.242 226 G C -0.554 174.028 174.900 -0.530 0.000 1.266 226 G CA -0.338 44.609 45.100 -0.255 0.000 0.844 226 G HN 0.328 nan 8.290 nan 0.000 0.571 227 V N 1.943 121.220 119.914 -1.062 0.000 2.459 227 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 227 V C -0.981 174.367 176.094 -1.245 0.000 1.029 227 V CA -0.680 60.923 62.300 -1.161 0.000 0.874 227 V CB 1.064 31.759 31.823 -1.879 0.000 0.985 227 V HN 0.647 nan 8.190 nan 0.000 0.438 228 Y N 0.602 120.504 120.300 -0.663 0.000 2.477 228 Y HA 0.483 5.032 4.550 -0.001 0.000 0.347 228 Y C 0.720 176.335 175.900 -0.474 0.000 0.981 228 Y CA -0.834 56.890 58.100 -0.626 0.000 1.033 228 Y CB 2.045 39.874 38.460 -1.052 0.000 1.245 228 Y HN 0.566 nan 8.280 nan 0.000 0.455 229 T N 2.626 117.155 114.554 -0.041 0.000 2.888 229 T HA 0.057 4.407 4.350 -0.001 0.000 0.301 229 T C 0.044 174.880 174.700 0.227 0.000 1.001 229 T CA -0.436 61.717 62.100 0.088 0.000 1.147 229 T CB 0.209 69.114 68.868 0.061 0.000 0.931 229 T HN 0.396 nan 8.240 nan 0.000 0.541 230 K N 3.800 124.421 120.400 0.369 0.000 2.183 230 K HA 0.232 4.552 4.320 -0.001 0.000 0.272 230 K C 1.009 177.866 176.600 0.428 0.000 1.113 230 K CA -0.332 56.248 56.287 0.489 0.000 0.949 230 K CB -0.140 32.598 32.500 0.397 0.000 1.365 230 K HN 0.388 nan 8.250 nan 0.000 0.420 231 V N 3.250 123.398 119.914 0.391 0.000 2.469 231 V HA -0.358 3.762 4.120 -0.001 0.000 0.251 231 V C 2.346 178.611 176.094 0.286 0.000 1.064 231 V CA 1.937 64.458 62.300 0.368 0.000 1.066 231 V CB -0.966 31.002 31.823 0.241 0.000 0.667 231 V HN 1.011 nan 8.190 nan 0.000 0.461 232 c N 0.599 119.296 118.600 0.162 0.000 2.410 232 c HA -0.126 4.444 4.570 -0.001 0.000 0.281 232 c C 2.309 176.413 174.090 0.023 0.000 1.318 232 c CA 0.784 57.158 56.329 0.074 0.000 1.776 232 c CB -1.708 40.815 42.510 0.022 0.000 1.942 232 c HN 0.585 nan 8.230 nan 0.000 0.508 233 N N 0.234 118.898 118.700 -0.059 0.000 2.512 233 N HA 0.001 4.741 4.740 -0.001 0.000 0.183 233 N C 0.817 176.072 175.510 -0.424 0.000 1.073 233 N CA 1.118 53.984 53.050 -0.307 0.000 0.911 233 N CB -0.424 37.737 38.487 -0.543 0.000 0.964 233 N HN 0.767 nan 8.380 nan 0.000 0.447 234 Y N -1.126 119.253 120.300 0.132 0.000 2.481 234 Y HA 0.262 4.811 4.550 -0.001 0.000 0.247 234 Y C 1.831 177.888 175.900 0.262 0.000 1.151 234 Y CA -0.287 57.957 58.100 0.241 0.000 1.238 234 Y CB 0.184 38.810 38.460 0.277 0.000 1.179 234 Y HN -0.199 nan 8.280 nan 0.000 0.524 235 V N -0.055 119.997 119.914 0.231 0.000 2.343 235 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 235 V C 2.355 178.518 176.094 0.115 0.000 1.051 235 V CA 2.417 64.806 62.300 0.149 0.000 1.036 235 V CB -0.820 31.051 31.823 0.079 0.000 0.654 235 V HN 0.577 nan 8.190 nan 0.000 0.451 236 S N -1.020 114.753 115.700 0.123 0.000 2.383 236 S HA -0.266 4.203 4.470 -0.001 0.000 0.227 236 S C 1.695 176.377 174.600 0.136 0.000 1.026 236 S CA 1.335 59.592 58.200 0.094 0.000 0.981 236 S CB -0.784 62.464 63.200 0.080 0.000 0.818 236 S HN 0.741 nan 8.310 nan 0.000 0.472 237 W N 2.285 123.621 121.300 0.060 0.000 2.379 237 W HA 0.102 4.763 4.660 0.002 0.000 0.307 237 W C 1.722 178.245 176.519 0.007 0.000 1.200 237 W CA 1.040 58.423 57.345 0.064 0.000 1.297 237 W CB -0.456 29.117 29.460 0.188 0.000 1.140 237 W HN 0.254 nan 8.180 nan 0.000 0.507 238 I N 0.997 121.512 120.570 -0.092 0.000 2.179 238 I HA -0.356 3.814 4.170 -0.001 0.000 0.242 238 I C 2.457 178.313 176.117 -0.435 0.000 1.088 238 I CA 1.838 62.886 61.300 -0.421 0.000 1.357 238 I CB -0.638 37.288 38.000 -0.122 0.000 1.051 238 I HN -0.060 nan 8.210 nan 0.000 0.409 239 K N 0.489 120.751 120.400 -0.231 0.000 2.026 239 K HA -0.252 4.067 4.320 -0.001 0.000 0.208 239 K C 2.141 178.593 176.600 -0.247 0.000 1.048 239 K CA 1.860 58.018 56.287 -0.215 0.000 0.929 239 K CB -0.234 32.202 32.500 -0.107 0.000 0.713 239 K HN 0.402 nan 8.250 nan 0.000 0.439 240 Q N 0.507 120.180 119.800 -0.212 0.000 2.167 240 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 240 Q C 1.713 177.547 176.000 -0.277 0.000 0.970 240 Q CA 1.996 57.689 55.803 -0.183 0.000 0.855 240 Q CB -0.713 27.969 28.738 -0.093 0.000 0.911 240 Q HN 0.009 nan 8.270 nan 0.000 0.438 241 T N 1.119 115.388 114.554 -0.476 0.000 2.777 241 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 241 T C 1.762 176.121 174.700 -0.569 0.000 1.040 241 T CA 1.410 63.176 62.100 -0.556 0.000 1.141 241 T CB -0.259 68.045 68.868 -0.940 0.000 0.868 241 T HN 0.265 nan 8.240 nan 0.000 0.444 242 I N 1.368 121.488 120.570 -0.750 0.000 2.286 242 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 242 I C 2.833 178.761 176.117 -0.315 0.000 1.115 242 I CA 1.035 61.845 61.300 -0.817 0.000 1.392 242 I CB -0.412 37.052 38.000 -0.893 0.000 1.065 242 I HN 0.190 nan 8.210 nan 0.000 0.418 243 A N -0.693 121.985 122.820 -0.236 0.000 2.067 243 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 243 A C 2.198 179.747 177.584 -0.059 0.000 1.158 243 A CA 1.711 53.681 52.037 -0.112 0.000 0.661 243 A CB -0.267 18.674 19.000 -0.098 0.000 0.801 243 A HN 0.375 nan 8.150 nan 0.000 0.452 244 S N -0.448 115.209 115.700 -0.071 0.000 2.650 244 S HA 0.229 4.698 4.470 -0.001 0.000 0.240 244 S C 0.199 174.814 174.600 0.026 0.000 1.007 244 S CA -0.600 57.587 58.200 -0.021 0.000 0.984 244 S CB -0.004 63.177 63.200 -0.033 0.000 0.910 244 S HN 0.578 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.748 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.178 53.050 0.213 0.000 0.885 245 N CB 0.000 38.666 38.487 0.298 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667