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 1ppe_1_E 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 ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP 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 0.000 176.113 176.117 -0.007 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 4.265 124.186 119.914 0.012 0.000 2.407 17 V HA 0.712 4.832 4.120 -0.001 0.000 0.278 17 V C 1.150 177.248 176.094 0.006 0.000 1.037 17 V CA 0.630 62.932 62.300 0.003 0.000 0.900 17 V CB 0.981 32.811 31.823 0.011 0.000 0.983 17 V HN 1.174 nan 8.190 nan 0.000 0.459 18 G N 3.409 112.205 108.800 -0.007 0.000 2.141 18 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.231 18 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.231 18 G C 0.378 175.285 174.900 0.012 0.000 0.984 18 G CA -0.059 45.035 45.100 -0.009 0.000 0.660 18 G HN 1.282 nan 8.290 nan 0.000 0.525 19 G N -0.798 108.003 108.800 0.001 0.000 2.795 19 G HA2 0.889 4.848 3.960 -0.001 0.000 0.267 19 G HA3 0.889 4.848 3.960 -0.001 0.000 0.267 19 G C -0.338 174.584 174.900 0.038 0.000 1.362 19 G CA -0.367 44.732 45.100 -0.003 0.000 1.048 19 G HN 1.242 nan 8.290 nan 0.000 0.547 20 Y N -2.858 117.426 120.300 -0.027 0.000 2.693 20 Y HA 0.766 5.317 4.550 0.001 0.000 0.331 20 Y C -0.209 175.667 175.900 -0.040 0.000 1.092 20 Y CA -1.334 56.748 58.100 -0.028 0.000 1.131 20 Y CB 0.870 39.316 38.460 -0.024 0.000 1.318 20 Y HN 0.382 nan 8.280 nan 0.000 0.510 21 T N 1.373 115.959 114.554 0.054 0.000 2.728 21 T HA 0.184 4.533 4.350 -0.001 0.000 0.296 21 T C 0.526 175.230 174.700 0.005 0.000 0.940 21 T CA -0.480 61.597 62.100 -0.039 0.000 1.013 21 T CB 0.410 69.297 68.868 0.031 0.000 0.912 21 T HN 0.902 nan 8.240 nan 0.000 0.484 22 c N 2.792 121.304 118.600 -0.147 0.000 2.425 22 c HA 0.341 4.911 4.570 -0.001 0.000 0.277 22 c C 1.707 175.812 174.090 0.025 0.000 1.280 22 c CA 0.435 56.715 56.329 -0.083 0.000 1.744 22 c CB -1.595 40.798 42.510 -0.195 0.000 1.989 22 c HN 1.232 nan 8.230 nan 0.000 0.491 23 G N -0.579 108.218 108.800 -0.006 0.000 2.712 23 G HA2 0.355 4.315 3.960 -0.001 0.000 0.686 23 G HA3 0.355 4.315 3.960 -0.001 0.000 0.686 23 G C -0.390 174.504 174.900 -0.010 0.000 1.181 23 G CA -0.498 44.608 45.100 0.011 0.000 0.762 23 G HN 1.097 nan 8.290 nan 0.000 0.641 24 A N 1.875 124.701 122.820 0.009 0.000 2.566 24 A HA 0.474 4.793 4.320 -0.001 0.000 0.245 24 A C 1.509 179.097 177.584 0.007 0.000 1.056 24 A CA 1.118 53.166 52.037 0.018 0.000 0.757 24 A CB -0.200 18.821 19.000 0.035 0.000 0.979 24 A HN 2.057 nan 8.150 nan 0.000 0.508 25 N N 1.010 119.710 118.700 0.001 0.000 2.681 25 N HA -0.207 4.533 4.740 -0.001 0.000 0.250 25 N C 0.885 176.375 175.510 -0.033 0.000 1.133 25 N CA 1.742 54.785 53.050 -0.011 0.000 0.732 25 N CB -1.817 36.679 38.487 0.014 0.000 1.107 25 N HN 1.090 nan 8.380 nan 0.000 0.559 26 T N -4.036 110.489 114.554 -0.048 0.000 3.129 26 T HA 0.251 4.600 4.350 -0.001 0.000 0.251 26 T C 0.721 175.366 174.700 -0.093 0.000 1.117 26 T CA 0.286 62.362 62.100 -0.039 0.000 1.034 26 T CB 0.391 69.251 68.868 -0.013 0.000 0.968 26 T HN 0.026 nan 8.240 nan 0.000 0.526 27 V N 3.571 123.369 119.914 -0.194 0.000 2.384 27 V HA 0.308 4.427 4.120 -0.001 0.000 0.257 27 V C -1.739 174.039 176.094 -0.525 0.000 0.969 27 V CA -1.538 60.499 62.300 -0.439 0.000 0.910 27 V CB 1.325 32.850 31.823 -0.497 0.000 1.150 27 V HN 0.190 nan 8.190 nan 0.000 0.481 28 P HA -0.103 nan 4.420 nan 0.000 0.234 28 P C 0.838 178.107 177.300 -0.051 0.000 1.167 28 P CA 0.982 64.018 63.100 -0.106 0.000 0.763 28 P CB 0.031 31.737 31.700 0.011 0.000 0.835 29 Y N -1.792 118.528 120.300 0.033 0.000 2.462 29 Y HA 0.435 4.984 4.550 -0.001 0.000 0.261 29 Y C 1.091 177.019 175.900 0.047 0.000 1.146 29 Y CA -1.143 56.981 58.100 0.041 0.000 1.283 29 Y CB -1.138 37.342 38.460 0.033 0.000 1.090 29 Y HN -0.175 nan 8.280 nan 0.000 0.526 30 Q N 2.897 122.546 119.800 -0.252 0.000 2.297 30 Q HA 0.416 4.755 4.340 -0.001 0.000 0.267 30 Q C -0.404 175.652 176.000 0.095 0.000 1.006 30 Q CA -0.375 55.376 55.803 -0.086 0.000 0.896 30 Q CB 1.192 29.760 28.738 -0.285 0.000 1.186 30 Q HN 0.367 nan 8.270 nan 0.000 0.392 31 V N 0.851 120.867 119.914 0.171 0.000 3.046 31 V HA 0.850 4.970 4.120 -0.001 0.000 0.316 31 V C -0.756 175.493 176.094 0.259 0.000 1.104 31 V CA -0.727 61.685 62.300 0.187 0.000 1.006 31 V CB 2.092 33.970 31.823 0.092 0.000 1.058 31 V HN 0.720 nan 8.190 nan 0.000 0.440 32 S N 2.338 118.102 115.700 0.107 0.000 2.473 32 S HA 0.699 5.169 4.470 -0.001 0.000 0.307 32 S C -0.709 173.784 174.600 -0.177 0.000 1.094 32 S CA -0.758 57.451 58.200 0.016 0.000 1.070 32 S CB 0.631 63.664 63.200 -0.278 0.000 1.019 32 S HN 0.791 nan 8.310 nan 0.000 0.480 33 L N 5.492 126.494 121.223 -0.368 0.000 2.265 33 L HA 0.513 4.853 4.340 -0.001 0.000 0.288 33 L C 0.674 177.119 176.870 -0.709 0.000 1.058 33 L CA -0.603 53.892 54.840 -0.576 0.000 0.809 33 L CB 0.667 42.209 42.059 -0.862 0.000 1.179 33 L HN 0.660 nan 8.230 nan 0.000 0.429 38 G N 1.052 109.841 108.800 -0.018 0.000 2.493 38 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.206 38 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.206 38 G C -0.250 174.789 174.900 0.231 0.000 1.109 38 G CA 0.630 45.801 45.100 0.117 0.000 0.689 38 G HN 1.794 nan 8.290 nan 0.000 0.516 39 Y N -1.128 119.167 120.300 -0.008 0.000 2.689 39 Y HA 0.794 5.323 4.550 -0.036 0.000 0.333 39 Y C -0.211 175.712 175.900 0.038 0.000 1.190 39 Y CA -1.205 56.890 58.100 -0.007 0.000 1.063 39 Y CB 0.258 38.707 38.460 -0.019 0.000 1.294 39 Y HN 0.474 nan 8.280 nan 0.000 0.466 40 H N 1.491 120.591 119.070 0.050 0.000 2.929 40 H HA 0.255 4.813 4.556 0.003 0.000 0.317 40 H C -0.214 175.124 175.328 0.016 0.000 1.031 40 H CA 0.356 56.341 56.048 -0.105 0.000 1.466 40 H CB 0.454 30.093 29.762 -0.206 0.000 1.482 40 H HN 0.669 nan 8.280 nan 0.000 0.561 41 F N 0.931 120.357 119.950 -0.872 0.000 2.856 41 F HA 0.413 4.957 4.527 0.027 0.000 0.338 41 F C -0.470 175.019 175.800 -0.519 0.000 1.005 41 F CA -0.713 56.941 58.000 -0.577 0.000 1.155 41 F CB -0.015 38.682 39.000 -0.505 0.000 1.010 41 F HN 0.430 nan 8.300 nan 0.000 0.587 42 c N 0.892 118.743 118.600 -1.247 0.000 3.171 42 c HA 0.836 5.405 4.570 -0.001 0.000 0.308 42 c C 0.962 174.817 174.090 -0.392 0.000 1.334 42 c CA -0.401 55.562 56.329 -0.611 0.000 1.473 42 c CB 1.139 43.330 42.510 -0.532 0.000 1.866 42 c HN 0.674 nan 8.230 nan 0.000 0.465 43 G N -0.165 108.636 108.800 0.002 0.000 2.531 43 G HA2 0.760 4.720 3.960 -0.001 0.000 0.281 43 G HA3 0.760 4.720 3.960 -0.001 0.000 0.281 43 G C -0.154 174.752 174.900 0.009 0.000 1.382 43 G CA 0.247 45.423 45.100 0.128 0.000 1.045 43 G HN 1.433 nan 8.290 nan 0.000 0.533 44 G N -2.385 106.460 108.800 0.074 0.000 2.441 44 G HA2 0.500 4.460 3.960 -0.001 0.000 0.294 44 G HA3 0.500 4.460 3.960 -0.001 0.000 0.294 44 G C -1.430 173.542 174.900 0.121 0.000 1.393 44 G CA -0.242 44.897 45.100 0.064 0.000 0.796 44 G HN 0.934 nan 8.290 nan 0.000 0.494 45 S N -0.550 115.229 115.700 0.132 0.000 2.561 45 S HA 0.529 4.999 4.470 -0.001 0.000 0.303 45 S C -0.758 173.939 174.600 0.162 0.000 1.110 45 S CA -0.501 57.814 58.200 0.191 0.000 1.034 45 S CB 1.700 65.004 63.200 0.173 0.000 1.010 45 S HN 0.835 nan 8.310 nan 0.000 0.482 46 L N 5.049 126.382 121.223 0.183 0.000 2.315 46 L HA 0.461 4.801 4.340 -0.001 0.000 0.283 46 L C 0.471 177.423 176.870 0.138 0.000 1.089 46 L CA 0.272 55.204 54.840 0.153 0.000 0.833 46 L CB 0.069 42.216 42.059 0.147 0.000 1.170 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 2.051 122.700 120.570 0.131 0.000 4.082 47 I HA 0.374 4.544 4.170 -0.001 0.000 0.337 47 I C 0.148 176.317 176.117 0.087 0.000 1.352 47 I CA -0.248 61.104 61.300 0.087 0.000 1.097 47 I CB -0.390 37.648 38.000 0.063 0.000 1.048 47 I HN 0.726 nan 8.210 nan 0.000 0.393 48 N N 0.168 118.948 118.700 0.134 0.000 3.387 48 N HA 0.048 4.788 4.740 -0.001 0.000 0.294 48 N C 0.067 175.664 175.510 0.144 0.000 1.519 48 N CA 0.069 53.196 53.050 0.127 0.000 0.875 48 N CB 0.616 39.173 38.487 0.117 0.000 1.657 48 N HN -0.053 nan 8.380 nan 0.000 0.527 49 S N -1.294 114.479 115.700 0.122 0.000 2.515 49 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 49 S C 1.151 175.794 174.600 0.073 0.000 0.987 49 S CA 0.790 59.042 58.200 0.088 0.000 0.936 49 S CB -0.245 62.994 63.200 0.065 0.000 0.766 49 S HN 0.570 nan 8.310 nan 0.000 0.528 50 Q N -1.117 118.755 119.800 0.119 0.000 2.280 50 Q HA 0.248 4.588 4.340 -0.001 0.000 0.228 50 Q C -1.076 174.794 176.000 -0.217 0.000 0.857 50 Q CA -0.017 55.774 55.803 -0.020 0.000 0.939 50 Q CB 0.614 29.344 28.738 -0.013 0.000 1.114 50 Q HN 0.622 nan 8.270 nan 0.000 0.514 51 W N -0.026 121.276 121.300 0.002 0.000 2.915 51 W HA 0.531 5.190 4.660 -0.001 0.000 0.337 51 W C -0.827 175.697 176.519 0.010 0.000 1.102 51 W CA -0.570 56.774 57.345 -0.003 0.000 1.224 51 W CB 1.321 30.768 29.460 -0.021 0.000 1.416 51 W HN -0.379 nan 8.180 nan 0.000 0.503 52 V N 3.223 123.294 119.914 0.261 0.000 2.769 52 V HA 0.575 4.695 4.120 -0.001 0.000 0.312 52 V C -0.783 175.419 176.094 0.181 0.000 1.061 52 V CA -1.208 61.194 62.300 0.170 0.000 0.931 52 V CB 1.953 33.828 31.823 0.087 0.000 1.010 52 V HN 0.335 nan 8.190 nan 0.000 0.433 53 V N 3.486 123.483 119.914 0.138 0.000 2.547 53 V HA 0.874 4.994 4.120 -0.001 0.000 0.299 53 V C -0.052 176.087 176.094 0.075 0.000 1.040 53 V CA 0.427 62.798 62.300 0.119 0.000 0.913 53 V CB 2.003 33.892 31.823 0.110 0.000 0.992 53 V HN 1.031 nan 8.190 nan 0.000 0.449 54 S N 3.797 119.525 115.700 0.047 0.000 2.752 54 S HA 0.830 5.300 4.470 -0.001 0.000 0.284 54 S C -0.612 173.945 174.600 -0.071 0.000 1.189 54 S CA -0.045 58.143 58.200 -0.019 0.000 0.835 54 S CB 1.649 64.818 63.200 -0.052 0.000 1.192 54 S HN 1.505 nan 8.310 nan 0.000 0.506 55 A N 0.956 123.675 122.820 -0.169 0.000 2.363 55 A HA 0.674 4.994 4.320 -0.001 0.000 0.270 55 A C 1.273 178.656 177.584 -0.335 0.000 1.121 55 A CA 0.282 52.143 52.037 -0.294 0.000 0.800 55 A CB 0.099 18.775 19.000 -0.539 0.000 1.052 55 A HN 1.346 nan 8.150 nan 0.000 0.493 56 A N 1.629 124.217 122.820 -0.386 0.000 1.933 56 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 56 A C 1.760 179.083 177.584 -0.434 0.000 1.175 56 A CA 1.750 53.462 52.037 -0.541 0.000 0.628 56 A CB -1.047 17.260 19.000 -1.155 0.000 0.814 56 A HN 1.109 nan 8.150 nan 0.000 0.444 57 H N -1.980 116.929 119.070 -0.269 0.000 2.568 57 H HA -0.045 4.508 4.556 -0.005 0.000 0.281 57 H C 1.352 176.722 175.328 0.070 0.000 1.028 57 H CA 1.129 57.186 56.048 0.014 0.000 1.199 57 H CB -0.593 29.241 29.762 0.119 0.000 1.352 57 H HN 0.433 nan 8.280 nan 0.000 0.605 58 c N 0.571 119.076 118.600 -0.159 0.000 2.618 58 c HA 0.032 4.601 4.570 -0.001 0.000 0.264 58 c C 1.015 175.193 174.090 0.146 0.000 1.334 58 c CA -0.642 55.724 56.329 0.062 0.000 1.731 58 c CB -1.945 40.529 42.510 -0.061 0.000 1.852 58 c HN 0.595 nan 8.230 nan 0.000 0.566 59 Y N 3.376 123.684 120.300 0.013 0.000 2.895 59 Y HA 0.159 4.708 4.550 -0.001 0.000 0.334 59 Y C 0.360 176.263 175.900 0.005 0.000 1.261 59 Y CA 0.968 59.079 58.100 0.018 0.000 1.560 59 Y CB 0.050 38.504 38.460 -0.009 0.000 1.253 59 Y HN 0.276 nan 8.280 nan 0.000 0.582 60 K N 3.786 123.533 120.400 -1.088 0.000 2.551 60 K HA 0.326 4.646 4.320 -0.001 0.000 0.269 60 K C -1.099 174.949 176.600 -0.919 0.000 0.949 60 K CA -1.002 54.767 56.287 -0.863 0.000 0.849 60 K CB 1.961 34.124 32.500 -0.562 0.000 1.411 60 K HN 0.613 nan 8.250 nan 0.000 0.432 61 S N -0.369 115.024 115.700 -0.513 0.000 2.617 61 S HA 0.487 4.956 4.470 -0.001 0.000 0.269 61 S C 0.812 175.299 174.600 -0.189 0.000 1.292 61 S CA 0.846 58.895 58.200 -0.251 0.000 1.010 61 S CB 0.792 63.958 63.200 -0.057 0.000 0.944 61 S HN 0.925 nan 8.310 nan 0.000 0.536 62 G N 2.385 111.115 108.800 -0.117 0.000 2.198 62 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.257 62 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.257 62 G C 0.056 174.903 174.900 -0.089 0.000 1.042 62 G CA 0.191 45.239 45.100 -0.088 0.000 0.791 62 G HN 0.870 nan 8.290 nan 0.000 0.502 63 I N 0.315 120.832 120.570 -0.089 0.000 2.683 63 I HA 0.088 4.257 4.170 -0.001 0.000 0.286 63 I C 0.925 177.010 176.117 -0.053 0.000 1.175 63 I CA 0.601 61.876 61.300 -0.041 0.000 1.429 63 I CB 0.872 38.853 38.000 -0.033 0.000 1.371 63 I HN 0.339 nan 8.210 nan 0.000 0.569 64 Q N 6.060 125.824 119.800 -0.060 0.000 2.293 64 Q HA 0.450 4.790 4.340 -0.001 0.000 0.261 64 Q C -1.425 174.498 176.000 -0.129 0.000 0.960 64 Q CA -0.737 55.017 55.803 -0.081 0.000 0.882 64 Q CB 1.903 30.592 28.738 -0.081 0.000 1.275 64 Q HN 0.497 nan 8.270 nan 0.000 0.445 65 V N 4.938 124.791 119.914 -0.103 0.000 2.407 65 V HA 0.433 4.553 4.120 -0.001 0.000 0.278 65 V C -0.241 175.783 176.094 -0.116 0.000 1.037 65 V CA -0.469 61.764 62.300 -0.110 0.000 0.900 65 V CB 1.266 33.051 31.823 -0.063 0.000 0.983 65 V HN 0.744 nan 8.190 nan 0.000 0.459 66 R N 4.959 125.356 120.500 -0.172 0.000 2.343 66 R HA 0.713 5.052 4.340 -0.001 0.000 0.320 66 R C -1.356 174.937 176.300 -0.012 0.000 0.956 66 R CA -0.651 55.346 56.100 -0.171 0.000 0.836 66 R CB 1.367 31.369 30.300 -0.496 0.000 1.151 66 R HN 0.442 nan 8.270 nan 0.000 0.450 70 E N 0.384 120.687 120.200 0.170 0.000 2.331 70 E HA 0.354 4.704 4.350 -0.001 0.000 0.272 70 E C 0.164 176.938 176.600 0.289 0.000 1.036 70 E CA -0.197 56.321 56.400 0.196 0.000 0.864 70 E CB 2.561 32.348 29.700 0.145 0.000 1.035 70 E HN 0.224 nan 8.360 nan 0.000 0.408 71 D N 0.879 121.422 120.400 0.238 0.000 3.234 71 D HA -0.075 4.565 4.640 -0.001 0.000 0.281 71 D C 0.005 176.507 176.300 0.336 0.000 1.405 71 D CA -0.012 54.160 54.000 0.288 0.000 1.115 71 D CB 0.336 41.219 40.800 0.138 0.000 1.198 71 D HN 0.220 nan 8.370 nan 0.000 0.388 72 N N 1.410 120.212 118.700 0.169 0.000 2.439 72 N HA 0.062 4.802 4.740 -0.001 0.000 0.243 72 N C 1.343 176.856 175.510 0.005 0.000 1.088 72 N CA -0.086 53.028 53.050 0.108 0.000 0.940 72 N CB 0.543 39.072 38.487 0.070 0.000 1.180 72 N HN 0.420 nan 8.380 nan 0.000 0.505 73 I N 0.343 120.835 120.570 -0.131 0.000 3.010 73 I HA -0.096 4.074 4.170 -0.001 0.000 0.271 73 I C 0.494 176.523 176.117 -0.146 0.000 1.293 73 I CA 0.855 61.974 61.300 -0.301 0.000 1.452 73 I CB -0.100 37.515 38.000 -0.642 0.000 1.082 73 I HN 0.210 nan 8.210 nan 0.000 0.484 74 N N 0.738 119.402 118.700 -0.059 0.000 2.250 74 N HA 0.214 4.953 4.740 -0.001 0.000 0.190 74 N C -0.121 175.393 175.510 0.006 0.000 1.116 74 N CA 0.364 53.400 53.050 -0.024 0.000 0.881 74 N CB 1.590 40.072 38.487 -0.009 0.000 1.006 74 N HN 0.209 nan 8.380 nan 0.000 0.491 75 V N 1.481 121.403 119.914 0.014 0.000 2.483 75 V HA 0.300 4.420 4.120 -0.001 0.000 0.297 75 V C 0.117 176.234 176.094 0.039 0.000 1.027 75 V CA -0.882 61.434 62.300 0.027 0.000 0.855 75 V CB 2.561 34.399 31.823 0.026 0.000 0.995 75 V HN -0.283 nan 8.190 nan 0.000 0.424 76 V N 4.613 124.551 119.914 0.039 0.000 2.446 76 V HA 0.153 4.272 4.120 -0.001 0.000 0.276 76 V C 1.024 177.134 176.094 0.026 0.000 1.030 76 V CA 0.518 62.842 62.300 0.039 0.000 1.033 76 V CB 0.933 32.764 31.823 0.014 0.000 0.993 76 V HN 1.024 nan 8.190 nan 0.000 0.477 77 E N 3.647 123.868 120.200 0.034 0.000 2.526 77 E HA 0.247 4.597 4.350 -0.001 0.000 0.208 77 E C 1.455 178.067 176.600 0.019 0.000 0.997 77 E CA 0.426 56.843 56.400 0.029 0.000 0.961 77 E CB 0.718 30.443 29.700 0.041 0.000 1.030 77 E HN 1.022 nan 8.360 nan 0.000 0.483 78 G N 2.337 111.143 108.800 0.011 0.000 2.225 78 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.267 78 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.267 78 G C 0.496 175.399 174.900 0.005 0.000 1.024 78 G CA 0.429 45.525 45.100 -0.007 0.000 0.784 78 G HN 0.254 nan 8.290 nan 0.000 0.507 79 N N -0.059 118.657 118.700 0.026 0.000 2.236 79 N HA 0.110 4.850 4.740 -0.001 0.000 0.196 79 N C 0.521 176.059 175.510 0.046 0.000 1.114 79 N CA 0.334 53.403 53.050 0.031 0.000 0.859 79 N CB 0.468 38.979 38.487 0.040 0.000 0.982 79 N HN 0.628 nan 8.380 nan 0.000 0.493 80 E N 1.093 121.327 120.200 0.056 0.000 2.390 80 E HA 0.178 4.528 4.350 -0.001 0.000 0.261 80 E C -0.154 176.495 176.600 0.083 0.000 1.076 80 E CA 0.228 56.703 56.400 0.124 0.000 0.905 80 E CB 0.740 30.601 29.700 0.269 0.000 0.984 80 E HN 0.102 nan 8.360 nan 0.000 0.427 81 Q N 1.326 121.228 119.800 0.170 0.000 2.323 81 Q HA 0.467 4.806 4.340 -0.001 0.000 0.271 81 Q C -1.223 174.997 176.000 0.367 0.000 1.048 81 Q CA -0.681 55.214 55.803 0.154 0.000 0.792 81 Q CB 1.537 30.329 28.738 0.090 0.000 1.280 81 Q HN 0.342 nan 8.270 nan 0.000 0.441 82 F N 2.945 122.884 119.950 -0.019 0.000 2.402 82 F HA 0.562 5.091 4.527 0.003 0.000 0.355 82 F C -0.258 175.525 175.800 -0.029 0.000 1.123 82 F CA -1.249 56.735 58.000 -0.027 0.000 1.021 82 F CB 0.814 39.796 39.000 -0.029 0.000 1.160 82 F HN 0.356 nan 8.300 nan 0.000 0.451 83 I N 1.853 122.506 120.570 0.138 0.000 2.499 83 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 83 I C -0.008 176.115 176.117 0.010 0.000 1.048 83 I CA -0.592 60.741 61.300 0.054 0.000 1.062 83 I CB 2.151 40.166 38.000 0.024 0.000 1.238 83 I HN 0.300 nan 8.210 nan 0.000 0.426 84 S N 3.462 119.161 115.700 -0.001 0.000 2.579 84 S HA 0.424 4.894 4.470 -0.001 0.000 0.275 84 S C 0.357 174.924 174.600 -0.056 0.000 1.345 84 S CA -0.618 57.565 58.200 -0.028 0.000 1.031 84 S CB 1.070 64.256 63.200 -0.023 0.000 0.892 84 S HN 0.686 nan 8.310 nan 0.000 0.529 85 A N 1.810 124.592 122.820 -0.064 0.000 2.450 85 A HA 0.342 4.662 4.320 -0.001 0.000 0.255 85 A C 1.273 178.809 177.584 -0.081 0.000 1.096 85 A CA -0.224 51.762 52.037 -0.086 0.000 0.778 85 A CB 0.261 19.218 19.000 -0.070 0.000 1.031 85 A HN 0.799 nan 8.150 nan 0.000 0.494 86 S N 1.682 117.314 115.700 -0.114 0.000 2.439 86 S HA 0.118 4.587 4.470 -0.001 0.000 0.224 86 S C 0.743 175.295 174.600 -0.081 0.000 1.029 86 S CA 1.099 59.241 58.200 -0.097 0.000 0.946 86 S CB -0.200 62.920 63.200 -0.132 0.000 0.797 86 S HN 0.749 nan 8.310 nan 0.000 0.504 87 K N 0.151 120.484 120.400 -0.111 0.000 2.542 87 K HA 0.518 4.838 4.320 -0.001 0.000 0.259 87 K C -1.878 174.713 176.600 -0.015 0.000 0.932 87 K CA -0.395 55.861 56.287 -0.052 0.000 0.820 87 K CB 2.080 34.523 32.500 -0.095 0.000 1.345 87 K HN 0.075 nan 8.250 nan 0.000 0.432 88 S N 3.163 118.916 115.700 0.089 0.000 2.561 88 S HA 0.565 5.035 4.470 -0.001 0.000 0.303 88 S C -0.826 173.883 174.600 0.182 0.000 1.110 88 S CA -0.675 57.622 58.200 0.163 0.000 1.034 88 S CB 0.747 64.117 63.200 0.284 0.000 1.010 88 S HN 0.451 nan 8.310 nan 0.000 0.482 89 I N 3.151 123.852 120.570 0.219 0.000 2.464 89 I HA 0.261 4.431 4.170 -0.001 0.000 0.277 89 I C -0.528 175.755 176.117 0.276 0.000 1.040 89 I CA -0.723 60.715 61.300 0.230 0.000 1.153 89 I CB 1.335 39.498 38.000 0.271 0.000 1.274 89 I HN 0.276 nan 8.210 nan 0.000 0.469 90 V N 5.314 125.322 119.914 0.157 0.000 2.572 90 V HA -0.019 4.101 4.120 -0.001 0.000 0.291 90 V C 0.902 177.073 176.094 0.129 0.000 1.039 90 V CA -0.181 62.178 62.300 0.098 0.000 1.055 90 V CB 0.487 32.294 31.823 -0.026 0.000 0.969 90 V HN 0.601 nan 8.190 nan 0.000 0.482 91 H N 8.496 127.521 119.070 -0.075 0.000 3.094 91 H HA 0.001 4.556 4.556 -0.002 0.000 0.320 91 H C -1.369 173.873 175.328 -0.143 0.000 1.000 91 H CA -0.925 54.890 56.048 -0.387 0.000 1.413 91 H CB 1.448 30.865 29.762 -0.576 0.000 1.405 91 H HN 0.438 nan 8.280 nan 0.000 0.586 92 P HA -0.118 nan 4.420 nan 0.000 0.218 92 P C 0.570 177.855 177.300 -0.025 0.000 1.146 92 P CA 1.126 64.098 63.100 -0.213 0.000 0.813 92 P CB 0.317 31.846 31.700 -0.285 0.000 0.778 93 S N -2.232 113.595 115.700 0.212 0.000 2.575 93 S HA 0.083 4.553 4.470 -0.001 0.000 0.237 93 S C 0.241 174.963 174.600 0.203 0.000 0.975 93 S CA -0.626 57.704 58.200 0.216 0.000 0.960 93 S CB -0.835 62.488 63.200 0.204 0.000 0.822 93 S HN 0.081 nan 8.310 nan 0.000 0.472 94 Y N 3.900 124.266 120.300 0.110 0.000 2.712 94 Y HA 0.149 4.696 4.550 -0.005 0.000 0.333 94 Y C 0.254 176.157 175.900 0.006 0.000 1.225 94 Y CA -0.305 57.813 58.100 0.030 0.000 1.499 94 Y CB 0.214 38.686 38.460 0.021 0.000 1.288 94 Y HN 0.133 nan 8.280 nan 0.000 0.575 95 N N 3.586 121.904 118.700 -0.637 0.000 2.483 95 N HA 0.079 4.819 4.740 -0.001 0.000 0.267 95 N C 0.048 175.015 175.510 -0.906 0.000 0.998 95 N CA 0.248 52.926 53.050 -0.619 0.000 0.918 95 N CB 1.423 39.733 38.487 -0.295 0.000 1.215 95 N HN 0.780 nan 8.380 nan 0.000 0.500 96 S N 2.712 117.905 115.700 -0.845 0.000 2.515 96 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 96 S C 1.053 175.493 174.600 -0.267 0.000 0.987 96 S CA 0.599 58.501 58.200 -0.496 0.000 0.936 96 S CB -0.157 62.924 63.200 -0.198 0.000 0.766 96 S HN 0.613 nan 8.310 nan 0.000 0.528 97 N N 1.455 120.000 118.700 -0.259 0.000 2.290 97 N HA -0.011 4.729 4.740 -0.001 0.000 0.179 97 N C 1.662 177.024 175.510 -0.247 0.000 1.016 97 N CA 1.482 54.410 53.050 -0.204 0.000 0.871 97 N CB -0.092 38.298 38.487 -0.161 0.000 0.987 97 N HN 0.706 nan 8.380 nan 0.000 0.431 98 T N -2.140 112.260 114.554 -0.257 0.000 3.001 98 T HA 0.299 4.649 4.350 -0.001 0.000 0.251 98 T C 0.802 175.326 174.700 -0.293 0.000 1.040 98 T CA -0.245 61.693 62.100 -0.270 0.000 0.985 98 T CB 0.146 68.906 68.868 -0.178 0.000 1.011 98 T HN 0.107 nan 8.240 nan 0.000 0.509 99 L N 0.663 121.746 121.223 -0.233 0.000 4.496 99 L HA -0.180 4.159 4.340 -0.001 0.000 0.419 99 L C 0.348 177.261 176.870 0.071 0.000 1.139 99 L CA 0.197 55.008 54.840 -0.047 0.000 0.975 99 L CB -2.110 39.842 42.059 -0.178 0.000 2.099 99 L HN 0.580 nan 8.230 nan 0.000 0.818 100 N N 1.096 119.791 118.700 -0.008 0.000 2.513 100 N HA 0.130 4.870 4.740 -0.001 0.000 0.268 100 N C 0.535 176.103 175.510 0.097 0.000 1.180 100 N CA 0.514 53.594 53.050 0.049 0.000 0.948 100 N CB 0.312 38.799 38.487 -0.001 0.000 1.083 100 N HN 0.353 nan 8.380 nan 0.000 0.455 101 N N 0.895 119.647 118.700 0.087 0.000 2.754 101 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 101 N C -1.508 173.995 175.510 -0.013 0.000 1.093 101 N CA 0.341 53.362 53.050 -0.048 0.000 0.699 101 N CB -0.939 37.458 38.487 -0.151 0.000 1.016 101 N HN 0.584 nan 8.380 nan 0.000 0.552 102 D N 1.106 121.533 120.400 0.045 0.000 2.551 102 D HA 0.377 5.017 4.640 -0.001 0.000 0.223 102 D C -0.347 175.848 176.300 -0.174 0.000 1.144 102 D CA 0.120 54.135 54.000 0.026 0.000 1.025 102 D CB -0.033 40.883 40.800 0.194 0.000 1.085 102 D HN 0.500 nan 8.370 nan 0.000 0.506 103 I N 1.850 122.256 120.570 -0.273 0.000 2.894 103 I HA 0.507 4.677 4.170 -0.001 0.000 0.302 103 I C -1.685 174.387 176.117 -0.075 0.000 1.188 103 I CA -0.916 60.249 61.300 -0.226 0.000 1.014 103 I CB 1.865 39.599 38.000 -0.443 0.000 1.242 103 I HN 0.201 nan 8.210 nan 0.000 0.430 104 M N 6.327 125.967 119.600 0.067 0.000 2.562 104 M HA 0.463 4.943 4.480 -0.001 0.000 0.281 104 M C -2.503 173.940 176.300 0.239 0.000 1.195 104 M CA -0.651 54.761 55.300 0.188 0.000 0.888 104 M CB 1.952 34.593 32.600 0.067 0.000 1.731 104 M HN 0.451 nan 8.290 nan 0.000 0.493 105 L N 3.791 125.196 121.223 0.302 0.000 2.329 105 L HA 0.678 5.018 4.340 -0.001 0.000 0.279 105 L C -0.981 176.069 176.870 0.300 0.000 1.014 105 L CA -0.394 54.635 54.840 0.316 0.000 0.814 105 L CB 1.810 44.049 42.059 0.300 0.000 1.257 105 L HN 0.670 nan 8.230 nan 0.000 0.424 106 I N 3.018 123.728 120.570 0.233 0.000 2.436 106 I HA 0.360 4.530 4.170 -0.001 0.000 0.289 106 I C -0.051 175.931 176.117 -0.224 0.000 1.010 106 I CA -0.686 60.631 61.300 0.028 0.000 1.098 106 I CB 1.732 39.732 38.000 0.001 0.000 1.266 106 I HN 0.456 nan 8.210 nan 0.000 0.434 107 K N 6.763 126.811 120.400 -0.586 0.000 2.201 107 K HA 0.539 4.858 4.320 -0.001 0.000 0.278 107 K C -0.783 175.509 176.600 -0.513 0.000 1.027 107 K CA -0.574 55.082 56.287 -1.052 0.000 0.909 107 K CB 0.941 32.697 32.500 -1.239 0.000 1.062 107 K HN 0.533 nan 8.250 nan 0.000 0.465 108 L N 4.152 125.114 121.223 -0.436 0.000 2.417 108 L HA 0.138 4.478 4.340 -0.001 0.000 0.268 108 L C 1.551 178.303 176.870 -0.196 0.000 1.158 108 L CA -0.040 54.661 54.840 -0.231 0.000 0.819 108 L CB 0.679 42.648 42.059 -0.151 0.000 1.112 108 L HN 0.739 nan 8.230 nan 0.000 0.458 109 K N 0.450 120.776 120.400 -0.123 0.000 2.283 109 K HA 0.005 4.325 4.320 -0.001 0.000 0.202 109 K C 0.115 176.675 176.600 -0.067 0.000 1.048 109 K CA 0.594 56.828 56.287 -0.088 0.000 0.948 109 K CB 0.306 32.772 32.500 -0.058 0.000 0.742 109 K HN 0.642 nan 8.250 nan 0.000 0.458 110 S N -1.117 114.547 115.700 -0.060 0.000 2.618 110 S HA 0.573 5.043 4.470 -0.001 0.000 0.277 110 S C -1.382 173.195 174.600 -0.038 0.000 1.138 110 S CA -0.929 57.247 58.200 -0.039 0.000 0.844 110 S CB 1.853 65.041 63.200 -0.020 0.000 1.127 110 S HN 0.276 nan 8.310 nan 0.000 0.474 111 A N 1.101 123.909 122.820 -0.020 0.000 2.386 111 A HA 0.726 5.046 4.320 -0.001 0.000 0.248 111 A C 0.456 178.043 177.584 0.005 0.000 1.082 111 A CA -0.100 51.935 52.037 -0.005 0.000 0.789 111 A CB -0.150 18.858 19.000 0.012 0.000 1.025 111 A HN 1.072 nan 8.150 nan 0.000 0.490 112 A N 1.358 124.188 122.820 0.017 0.000 2.332 112 A HA 0.567 4.887 4.320 -0.001 0.000 0.258 112 A C 0.566 178.168 177.584 0.030 0.000 1.087 112 A CA -0.111 51.943 52.037 0.028 0.000 0.802 112 A CB -0.019 19.006 19.000 0.041 0.000 1.042 112 A HN 1.166 nan 8.150 nan 0.000 0.489 113 S N 1.156 116.873 115.700 0.029 0.000 2.452 113 S HA 0.472 4.942 4.470 -0.001 0.000 0.284 113 S C -0.217 174.405 174.600 0.036 0.000 1.171 113 S CA -0.510 57.707 58.200 0.028 0.000 1.064 113 S CB 0.358 63.571 63.200 0.022 0.000 0.967 113 S HN 0.484 nan 8.310 nan 0.000 0.484 114 L N 4.237 125.483 121.223 0.038 0.000 2.367 114 L HA 0.389 4.729 4.340 -0.001 0.000 0.275 114 L C 0.440 177.332 176.870 0.036 0.000 1.129 114 L CA -0.327 54.539 54.840 0.043 0.000 0.839 114 L CB -0.122 41.964 42.059 0.046 0.000 1.133 114 L HN 0.822 nan 8.230 nan 0.000 0.453 115 N N -0.420 118.303 118.700 0.038 0.000 3.574 115 N HA 0.200 4.940 4.740 -0.001 0.000 0.340 115 N C 0.318 175.849 175.510 0.035 0.000 1.650 115 N CA -0.204 52.865 53.050 0.032 0.000 0.762 115 N CB 0.331 38.834 38.487 0.027 0.000 2.206 115 N HN 0.286 nan 8.380 nan 0.000 0.621 116 S N -1.261 114.457 115.700 0.030 0.000 2.470 116 S HA 0.100 4.570 4.470 -0.001 0.000 0.225 116 S C 1.292 175.911 174.600 0.031 0.000 1.006 116 S CA 0.239 58.457 58.200 0.031 0.000 0.934 116 S CB -0.332 62.883 63.200 0.025 0.000 0.778 116 S HN 0.500 nan 8.310 nan 0.000 0.517 117 R N 0.316 120.834 120.500 0.031 0.000 2.254 117 R HA 0.303 4.642 4.340 -0.001 0.000 0.195 117 R C -0.534 175.788 176.300 0.037 0.000 0.957 117 R CA 0.296 56.414 56.100 0.031 0.000 1.024 117 R CB 0.363 30.683 30.300 0.033 0.000 0.952 117 R HN 0.256 nan 8.270 nan 0.000 0.484 118 V N 1.165 121.106 119.914 0.047 0.000 2.357 118 V HA 0.632 4.751 4.120 -0.001 0.000 0.281 118 V C -0.701 175.435 176.094 0.070 0.000 1.015 118 V CA -0.711 61.624 62.300 0.059 0.000 0.827 118 V CB 1.253 33.112 31.823 0.060 0.000 1.018 118 V HN 0.202 nan 8.190 nan 0.000 0.432 119 A N 3.543 126.419 122.820 0.093 0.000 2.587 119 A HA 0.948 5.268 4.320 -0.001 0.000 0.293 119 A C -0.231 177.445 177.584 0.154 0.000 1.087 119 A CA -0.450 51.652 52.037 0.108 0.000 0.692 119 A CB 2.105 21.170 19.000 0.108 0.000 1.291 119 A HN 0.866 nan 8.150 nan 0.000 0.407 120 S N 0.228 116.004 115.700 0.126 0.000 2.651 120 S HA 0.749 5.218 4.470 -0.001 0.000 0.291 120 S C -0.364 174.279 174.600 0.071 0.000 1.141 120 S CA -0.478 57.794 58.200 0.120 0.000 1.027 120 S CB 1.298 64.549 63.200 0.085 0.000 1.043 120 S HN 1.241 nan 8.310 nan 0.000 0.530 121 I N 1.276 121.846 120.570 -0.001 0.000 2.460 121 I HA 0.512 4.682 4.170 -0.001 0.000 0.298 121 I C 0.087 176.140 176.117 -0.107 0.000 0.989 121 I CA -0.164 61.031 61.300 -0.176 0.000 1.173 121 I CB 1.779 39.467 38.000 -0.521 0.000 1.338 121 I HN 0.790 nan 8.210 nan 0.000 0.456 122 S N 5.992 121.629 115.700 -0.105 0.000 2.614 122 S HA 0.517 4.987 4.470 -0.001 0.000 0.265 122 S C -0.199 174.365 174.600 -0.061 0.000 1.303 122 S CA -0.559 57.603 58.200 -0.062 0.000 1.000 122 S CB 0.536 63.705 63.200 -0.051 0.000 0.935 122 S HN 0.490 nan 8.310 nan 0.000 0.551 123 L N 3.390 124.592 121.223 -0.035 0.000 2.375 123 L HA 0.404 4.744 4.340 -0.001 0.000 0.271 123 L C -1.878 174.983 176.870 -0.016 0.000 1.107 123 L CA -1.972 52.858 54.840 -0.016 0.000 0.806 123 L CB 0.661 42.717 42.059 -0.005 0.000 1.146 123 L HN 0.411 nan 8.230 nan 0.000 0.447 124 P HA 0.146 nan 4.420 nan 0.000 0.274 124 P C -0.584 176.713 177.300 -0.006 0.000 1.231 124 P CA -0.340 62.753 63.100 -0.011 0.000 0.790 124 P CB 1.063 32.758 31.700 -0.007 0.000 0.951 128 c N 1.651 120.225 118.600 -0.044 0.000 2.595 128 c HA 0.847 5.417 4.570 -0.001 0.000 0.384 128 c C 1.324 175.353 174.090 -0.101 0.000 1.289 128 c CA 0.331 56.618 56.329 -0.069 0.000 2.372 128 c CB 0.061 42.532 42.510 -0.064 0.000 2.593 128 c HN 1.105 nan 8.230 nan 0.000 0.639 129 A N 1.843 124.567 122.820 -0.159 0.000 2.306 129 A HA 0.725 5.044 4.320 -0.001 0.000 0.330 129 A C 0.241 177.710 177.584 -0.192 0.000 1.146 129 A CA -0.218 51.715 52.037 -0.173 0.000 0.827 129 A CB 0.608 19.473 19.000 -0.226 0.000 1.178 129 A HN 1.072 nan 8.150 nan 0.000 0.490 133 G N 0.823 109.581 108.800 -0.070 0.000 2.234 133 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.235 133 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.235 133 G C 0.461 175.322 174.900 -0.065 0.000 0.997 133 G CA 0.499 45.563 45.100 -0.059 0.000 0.623 133 G HN 1.688 nan 8.290 nan 0.000 0.514 134 T N 2.136 116.641 114.554 -0.082 0.000 2.814 134 T HA 0.433 4.782 4.350 -0.001 0.000 0.297 134 T C 0.352 175.006 174.700 -0.077 0.000 0.956 134 T CA 0.253 62.306 62.100 -0.079 0.000 1.123 134 T CB 1.538 70.345 68.868 -0.101 0.000 0.902 134 T HN 0.484 nan 8.240 nan 0.000 0.528 135 Q N 2.256 122.026 119.800 -0.051 0.000 2.304 135 Q HA 0.307 4.647 4.340 -0.001 0.000 0.260 135 Q C -0.954 175.028 176.000 -0.031 0.000 0.965 135 Q CA -0.319 55.464 55.803 -0.033 0.000 0.898 135 Q CB 0.298 29.033 28.738 -0.005 0.000 1.196 135 Q HN 0.766 nan 8.270 nan 0.000 0.402 136 c N 3.105 121.689 118.600 -0.028 0.000 2.848 136 c HA 0.608 5.177 4.570 -0.001 0.000 0.317 136 c C -0.899 173.199 174.090 0.012 0.000 1.260 136 c CA -1.003 55.313 56.329 -0.021 0.000 1.656 136 c CB 1.258 43.736 42.510 -0.054 0.000 2.174 136 c HN 0.850 nan 8.230 nan 0.000 0.479 137 L N 2.125 123.364 121.223 0.026 0.000 2.296 137 L HA 0.719 5.058 4.340 -0.001 0.000 0.286 137 L C -0.767 176.118 176.870 0.025 0.000 1.023 137 L CA -0.061 54.809 54.840 0.050 0.000 0.812 137 L CB 0.432 42.543 42.059 0.087 0.000 1.223 137 L HN 0.566 nan 8.230 nan 0.000 0.421 138 I N 4.002 124.574 120.570 0.003 0.000 2.474 138 I HA 0.617 4.786 4.170 -0.001 0.000 0.294 138 I C -0.325 175.763 176.117 -0.049 0.000 1.005 138 I CA -0.343 60.954 61.300 -0.005 0.000 1.113 138 I CB 2.003 40.005 38.000 0.004 0.000 1.289 138 I HN 0.712 nan 8.210 nan 0.000 0.436 139 S N 3.077 118.742 115.700 -0.058 0.000 2.595 139 S HA 1.015 5.484 4.470 -0.001 0.000 0.281 139 S C -0.447 174.049 174.600 -0.173 0.000 1.117 139 S CA -0.817 57.276 58.200 -0.178 0.000 0.873 139 S CB 2.475 65.515 63.200 -0.266 0.000 1.108 139 S HN 1.134 nan 8.310 nan 0.000 0.477 140 G N -0.353 108.263 108.800 -0.308 0.000 2.316 140 G HA2 0.370 4.330 3.960 -0.001 0.000 0.296 140 G HA3 0.370 4.330 3.960 -0.001 0.000 0.296 140 G C -1.567 173.163 174.900 -0.284 0.000 1.399 140 G CA -0.844 44.106 45.100 -0.250 0.000 0.833 140 G HN 0.625 nan 8.290 nan 0.000 0.565 141 W N 1.349 122.599 121.300 -0.084 0.000 3.151 141 W HA 0.430 5.090 4.660 -0.000 0.000 0.424 141 W C 0.931 177.479 176.519 0.049 0.000 1.012 141 W CA -0.042 57.216 57.345 -0.145 0.000 2.018 141 W CB 0.818 29.957 29.460 -0.535 0.000 1.087 141 W HN 0.794 nan 8.180 nan 0.000 0.740 142 G N 0.884 109.859 108.800 0.293 0.000 2.543 142 G HA2 0.002 3.962 3.960 -0.001 0.000 0.290 142 G HA3 0.002 3.962 3.960 -0.001 0.000 0.290 142 G C -0.056 174.978 174.900 0.223 0.000 1.310 142 G CA -0.552 44.766 45.100 0.363 0.000 1.025 142 G HN -0.081 nan 8.290 nan 0.000 0.502 143 N N -0.419 118.365 118.700 0.140 0.000 2.357 143 N HA -0.039 4.701 4.740 -0.001 0.000 0.257 143 N C 1.506 176.943 175.510 -0.121 0.000 1.250 143 N CA 0.793 53.678 53.050 -0.276 0.000 0.862 143 N CB 0.942 39.256 38.487 -0.287 0.000 1.066 143 N HN 0.491 nan 8.380 nan 0.000 0.468 144 T N -0.568 113.895 114.554 -0.151 0.000 3.086 144 T HA 0.221 4.570 4.350 -0.001 0.000 0.250 144 T C 0.198 174.853 174.700 -0.075 0.000 1.074 144 T CA 0.041 62.094 62.100 -0.078 0.000 0.988 144 T CB 0.172 69.007 68.868 -0.054 0.000 0.988 144 T HN 0.154 nan 8.240 nan 0.000 0.530 145 K N 1.833 122.169 120.400 -0.107 0.000 2.203 145 K HA 0.507 4.826 4.320 -0.001 0.000 0.251 145 K C 0.880 177.453 176.600 -0.046 0.000 0.944 145 K CA -0.541 55.705 56.287 -0.068 0.000 0.829 145 K CB 1.837 34.292 32.500 -0.075 0.000 1.125 145 K HN 0.197 nan 8.250 nan 0.000 0.430 146 S N -0.876 114.811 115.700 -0.021 0.000 2.535 146 S HA 0.146 4.615 4.470 -0.001 0.000 0.214 146 S C 0.251 174.851 174.600 -0.001 0.000 0.980 146 S CA -0.232 57.966 58.200 -0.003 0.000 0.907 146 S CB 0.248 63.452 63.200 0.006 0.000 0.790 146 S HN 0.307 nan 8.310 nan 0.000 0.510 147 S N 0.921 116.616 115.700 -0.008 0.000 2.594 147 S HA 0.768 5.237 4.470 -0.001 0.000 0.296 147 S C 0.203 174.795 174.600 -0.013 0.000 1.124 147 S CA -0.199 57.999 58.200 -0.003 0.000 1.011 147 S CB 1.261 64.462 63.200 0.001 0.000 1.016 147 S HN 1.085 nan 8.310 nan 0.000 0.485 148 G N 1.976 110.772 108.800 -0.008 0.000 2.660 148 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.247 148 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.247 148 G C -0.738 174.131 174.900 -0.051 0.000 1.328 148 G CA -0.635 44.456 45.100 -0.015 0.000 0.884 148 G HN 0.805 nan 8.290 nan 0.000 0.531 149 T N 0.177 114.694 114.554 -0.062 0.000 2.928 149 T HA 0.694 5.043 4.350 -0.001 0.000 0.296 149 T C -0.623 173.975 174.700 -0.170 0.000 1.000 149 T CA 0.494 62.507 62.100 -0.144 0.000 0.989 149 T CB 1.456 70.343 68.868 0.032 0.000 1.005 149 T HN 1.617 nan 8.240 nan 0.000 0.442 150 S N 3.397 118.887 115.700 -0.350 0.000 2.706 150 S HA 0.544 5.013 4.470 -0.001 0.000 0.270 150 S C -1.869 172.542 174.600 -0.315 0.000 1.163 150 S CA -0.558 57.520 58.200 -0.203 0.000 1.042 150 S CB 0.340 63.474 63.200 -0.109 0.000 1.079 150 S HN 0.542 nan 8.310 nan 0.000 0.474 151 Y N 4.927 125.261 120.300 0.056 0.000 2.331 151 Y HA 0.521 5.075 4.550 0.006 0.000 0.338 151 Y C -1.667 174.274 175.900 0.070 0.000 0.976 151 Y CA -1.629 56.516 58.100 0.074 0.000 1.137 151 Y CB 1.152 39.661 38.460 0.082 0.000 1.172 151 Y HN 0.505 nan 8.280 nan 0.000 0.478 152 P HA 0.232 nan 4.420 nan 0.000 0.278 152 P C -0.428 176.985 177.300 0.188 0.000 1.258 152 P CA -0.310 62.887 63.100 0.161 0.000 0.811 152 P CB 1.905 33.679 31.700 0.123 0.000 1.063 153 D N -0.758 119.730 120.400 0.146 0.000 2.162 153 D HA -0.014 4.626 4.640 -0.001 0.000 0.205 153 D C 0.591 177.018 176.300 0.211 0.000 0.964 153 D CA 0.957 55.032 54.000 0.124 0.000 0.847 153 D CB 0.013 40.861 40.800 0.080 0.000 0.988 153 D HN 0.267 nan 8.370 nan 0.000 0.480 154 V N -0.635 119.413 119.914 0.224 0.000 2.769 154 V HA 0.481 4.601 4.120 -0.001 0.000 0.312 154 V C -0.253 175.886 176.094 0.075 0.000 1.058 154 V CA -1.337 61.100 62.300 0.228 0.000 0.952 154 V CB 1.851 33.738 31.823 0.107 0.000 1.019 154 V HN -0.061 nan 8.190 nan 0.000 0.445 155 L N 3.897 125.034 121.223 -0.145 0.000 2.410 155 L HA 0.448 4.787 4.340 -0.001 0.000 0.273 155 L C 0.169 176.770 176.870 -0.448 0.000 1.152 155 L CA 0.635 55.014 54.840 -0.768 0.000 0.855 155 L CB -0.001 41.548 42.059 -0.850 0.000 1.129 155 L HN 0.767 nan 8.230 nan 0.000 0.463 156 K N 4.016 124.142 120.400 -0.456 0.000 2.166 156 K HA 0.542 4.862 4.320 -0.001 0.000 0.245 156 K C -1.042 175.299 176.600 -0.432 0.000 0.967 156 K CA -0.461 55.610 56.287 -0.361 0.000 0.863 156 K CB 1.713 34.073 32.500 -0.233 0.000 1.107 156 K HN 0.615 nan 8.250 nan 0.000 0.436 157 c N 1.293 119.528 118.600 -0.608 0.000 2.779 157 c HA 0.709 5.279 4.570 -0.001 0.000 0.314 157 c C -1.084 172.667 174.090 -0.565 0.000 1.231 157 c CA -0.736 55.205 56.329 -0.647 0.000 1.652 157 c CB 1.461 43.401 42.510 -0.951 0.000 2.198 157 c HN 0.726 nan 8.230 nan 0.000 0.483 158 L N 2.372 123.472 121.223 -0.206 0.000 2.513 158 L HA 0.548 4.888 4.340 -0.001 0.000 0.261 158 L C -1.168 175.782 176.870 0.133 0.000 0.945 158 L CA -0.267 54.587 54.840 0.023 0.000 0.848 158 L CB 1.430 43.514 42.059 0.042 0.000 1.334 158 L HN 0.660 nan 8.230 nan 0.000 0.407 159 K N 3.491 124.028 120.400 0.228 0.000 2.185 159 K HA 0.927 5.247 4.320 -0.001 0.000 0.269 159 K C -1.050 175.675 176.600 0.209 0.000 0.987 159 K CA -0.414 55.983 56.287 0.182 0.000 0.865 159 K CB 1.841 34.446 32.500 0.174 0.000 1.090 159 K HN 0.751 nan 8.250 nan 0.000 0.450 160 A N 3.737 126.618 122.820 0.102 0.000 2.547 160 A HA 0.587 4.906 4.320 -0.001 0.000 0.297 160 A C -2.849 174.669 177.584 -0.110 0.000 1.056 160 A CA -1.479 50.557 52.037 -0.002 0.000 0.688 160 A CB 1.447 20.457 19.000 0.016 0.000 1.282 160 A HN 0.458 nan 8.150 nan 0.000 0.400 161 P HA 0.509 nan 4.420 nan 0.000 0.286 161 P C -0.535 176.690 177.300 -0.124 0.000 1.261 161 P CA -0.363 62.648 63.100 -0.149 0.000 0.821 161 P CB 0.887 32.495 31.700 -0.152 0.000 1.013 162 I N 2.310 122.821 120.570 -0.098 0.000 2.618 162 I HA 0.052 4.221 4.170 -0.001 0.000 0.284 162 I C 0.944 177.036 176.117 -0.041 0.000 1.146 162 I CA 0.058 61.317 61.300 -0.068 0.000 1.425 162 I CB -0.053 37.812 38.000 -0.226 0.000 1.383 162 I HN 0.142 nan 8.210 nan 0.000 0.562 163 L N 5.212 126.451 121.223 0.026 0.000 2.400 163 L HA 0.362 4.702 4.340 -0.001 0.000 0.264 163 L C 0.719 177.606 176.870 0.027 0.000 1.061 163 L CA -0.654 54.193 54.840 0.012 0.000 0.799 163 L CB 1.484 43.565 42.059 0.036 0.000 1.240 163 L HN 0.689 nan 8.230 nan 0.000 0.461 164 S N -1.235 114.475 115.700 0.017 0.000 2.576 164 S HA 0.004 4.474 4.470 -0.001 0.000 0.272 164 S C 0.365 174.994 174.600 0.048 0.000 1.352 164 S CA -0.448 57.765 58.200 0.021 0.000 1.021 164 S CB 0.780 63.988 63.200 0.013 0.000 0.887 164 S HN 0.616 nan 8.310 nan 0.000 0.542 165 D N 1.319 121.747 120.400 0.046 0.000 2.178 165 D HA -0.031 4.608 4.640 -0.001 0.000 0.201 165 D C 1.969 178.306 176.300 0.061 0.000 0.980 165 D CA 1.528 55.567 54.000 0.065 0.000 0.842 165 D CB -0.215 40.621 40.800 0.059 0.000 0.948 165 D HN 0.528 nan 8.370 nan 0.000 0.472 166 S N -0.137 115.589 115.700 0.044 0.000 2.348 166 S HA -0.188 4.281 4.470 -0.001 0.000 0.221 166 S C 2.128 176.755 174.600 0.045 0.000 1.033 166 S CA 1.427 59.650 58.200 0.039 0.000 1.010 166 S CB -0.488 62.728 63.200 0.026 0.000 0.891 166 S HN 0.429 nan 8.310 nan 0.000 0.442 167 S N 0.353 116.077 115.700 0.040 0.000 2.428 167 S HA -0.087 4.383 4.470 -0.001 0.000 0.230 167 S C 2.027 176.658 174.600 0.052 0.000 1.014 167 S CA 0.889 59.109 58.200 0.034 0.000 0.957 167 S CB -0.953 62.261 63.200 0.024 0.000 0.784 167 S HN 0.583 nan 8.310 nan 0.000 0.499 168 c N 1.951 120.600 118.600 0.082 0.000 2.489 168 c HA 0.142 4.711 4.570 -0.001 0.000 0.279 168 c C 2.700 176.886 174.090 0.160 0.000 1.266 168 c CA 1.039 57.448 56.329 0.133 0.000 1.707 168 c CB -1.116 41.478 42.510 0.140 0.000 2.059 168 c HN 0.659 nan 8.230 nan 0.000 0.481 169 K N 1.055 121.528 120.400 0.123 0.000 2.148 169 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 169 K C 2.073 178.737 176.600 0.106 0.000 1.050 169 K CA 1.781 58.146 56.287 0.129 0.000 0.942 169 K CB -0.188 32.369 32.500 0.096 0.000 0.724 169 K HN 0.709 nan 8.250 nan 0.000 0.446 170 S N 0.219 115.958 115.700 0.065 0.000 2.496 170 S HA 0.069 4.539 4.470 -0.001 0.000 0.224 170 S C 2.081 176.677 174.600 -0.006 0.000 0.996 170 S CA 0.492 58.712 58.200 0.033 0.000 0.927 170 S CB 0.172 63.382 63.200 0.016 0.000 0.774 170 S HN 0.252 nan 8.310 nan 0.000 0.524 171 A N 0.448 123.252 122.820 -0.027 0.000 1.929 171 A HA 0.249 4.568 4.320 -0.001 0.000 0.216 171 A C 0.411 177.789 177.584 -0.343 0.000 1.176 171 A CA 0.517 52.413 52.037 -0.234 0.000 0.628 171 A CB -0.423 18.365 19.000 -0.354 0.000 0.816 171 A HN 0.611 nan 8.150 nan 0.000 0.444 172 Y N -0.435 119.904 120.300 0.065 0.000 2.748 172 Y HA 0.359 4.909 4.550 -0.001 0.000 0.359 172 Y C -2.769 173.197 175.900 0.109 0.000 1.030 172 Y CA -3.127 55.045 58.100 0.120 0.000 1.169 172 Y CB 0.544 39.123 38.460 0.199 0.000 1.127 172 Y HN 0.092 nan 8.280 nan 0.000 0.644 173 P HA 0.110 nan 4.420 nan 0.000 0.262 173 P C 1.022 178.395 177.300 0.121 0.000 1.199 173 P CA 1.530 64.704 63.100 0.123 0.000 0.763 173 P CB 0.786 32.531 31.700 0.075 0.000 0.790 174 G N 3.677 112.539 108.800 0.103 0.000 2.268 174 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.240 174 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.240 174 G C 0.865 175.820 174.900 0.092 0.000 1.010 174 G CA 0.123 45.270 45.100 0.080 0.000 0.618 174 G HN 0.533 nan 8.290 nan 0.000 0.516 175 Q N -0.210 119.687 119.800 0.161 0.000 2.281 175 Q HA 0.408 4.748 4.340 -0.001 0.000 0.215 175 Q C 0.618 176.736 176.000 0.198 0.000 0.867 175 Q CA -0.037 55.854 55.803 0.146 0.000 0.940 175 Q CB 0.849 29.691 28.738 0.174 0.000 1.111 175 Q HN 0.497 nan 8.270 nan 0.000 0.513 176 I N 2.521 123.211 120.570 0.199 0.000 2.301 176 I HA 0.106 4.275 4.170 -0.001 0.000 0.292 176 I C 0.924 177.120 176.117 0.131 0.000 1.046 176 I CA 0.151 61.562 61.300 0.186 0.000 1.282 176 I CB 0.270 38.372 38.000 0.170 0.000 1.409 176 I HN 0.106 nan 8.210 nan 0.000 0.484 177 T N 2.038 116.668 114.554 0.126 0.000 2.852 177 T HA 0.236 4.586 4.350 -0.001 0.000 0.281 177 T C 1.239 175.995 174.700 0.092 0.000 0.993 177 T CA -0.024 62.130 62.100 0.090 0.000 0.933 177 T CB 1.127 70.038 68.868 0.073 0.000 1.187 177 T HN 0.553 nan 8.240 nan 0.000 0.559 178 S N -0.183 115.558 115.700 0.069 0.000 2.562 178 S HA 0.042 4.511 4.470 -0.001 0.000 0.221 178 S C 1.109 175.754 174.600 0.075 0.000 0.975 178 S CA -0.202 58.035 58.200 0.061 0.000 0.918 178 S CB -0.519 62.697 63.200 0.027 0.000 0.772 178 S HN 0.678 nan 8.310 nan 0.000 0.531 179 N N 0.974 119.730 118.700 0.093 0.000 2.322 179 N HA 0.344 5.084 4.740 -0.001 0.000 0.194 179 N C -0.254 175.378 175.510 0.204 0.000 1.126 179 N CA 0.316 53.454 53.050 0.147 0.000 0.845 179 N CB 0.101 38.691 38.487 0.171 0.000 0.976 179 N HN 0.530 nan 8.380 nan 0.000 0.475 180 M N 0.109 119.815 119.600 0.177 0.000 2.662 180 M HA 0.483 4.963 4.480 -0.001 0.000 0.310 180 M C -1.070 175.359 176.300 0.216 0.000 1.204 180 M CA -1.012 54.369 55.300 0.136 0.000 0.891 180 M CB 2.276 34.939 32.600 0.105 0.000 1.732 180 M HN -0.066 nan 8.290 nan 0.000 0.467 181 F N -1.406 118.595 119.950 0.085 0.000 2.643 181 F HA 0.782 5.310 4.527 0.002 0.000 0.314 181 F C -1.423 174.433 175.800 0.093 0.000 1.096 181 F CA -1.328 56.715 58.000 0.072 0.000 0.953 181 F CB 0.730 39.766 39.000 0.060 0.000 1.345 181 F HN 0.427 nan 8.300 nan 0.000 0.468 182 c N 2.091 120.874 118.600 0.305 0.000 2.365 182 c HA 0.890 5.459 4.570 -0.001 0.000 0.351 182 c C 0.144 174.460 174.090 0.378 0.000 1.240 182 c CA -0.106 56.355 56.329 0.219 0.000 2.062 182 c CB 0.393 42.992 42.510 0.148 0.000 2.387 182 c HN 0.995 nan 8.230 nan 0.000 0.537 183 A N 2.882 125.899 122.820 0.329 0.000 2.569 183 A HA 0.640 4.960 4.320 -0.001 0.000 0.282 183 A C -1.410 176.241 177.584 0.112 0.000 1.165 183 A CA -0.337 51.804 52.037 0.173 0.000 0.747 183 A CB 0.245 19.250 19.000 0.008 0.000 1.215 183 A HN 0.800 nan 8.150 nan 0.000 0.431 184 Y N 2.753 123.089 120.300 0.061 0.000 2.341 184 Y HA 0.304 4.853 4.550 -0.002 0.000 0.340 184 Y C 1.299 177.217 175.900 0.030 0.000 0.997 184 Y CA -0.598 57.526 58.100 0.040 0.000 1.149 184 Y CB 1.301 39.782 38.460 0.034 0.000 1.171 184 Y HN 0.633 nan 8.280 nan 0.000 0.494 185 L N 1.546 122.836 121.223 0.113 0.000 2.265 185 L HA -0.169 4.170 4.340 -0.001 0.000 0.215 185 L C 2.108 179.024 176.870 0.077 0.000 1.117 185 L CA 1.323 56.203 54.840 0.068 0.000 0.782 185 L CB -0.066 42.016 42.059 0.037 0.000 0.914 185 L HN 0.768 nan 8.230 nan 0.000 0.441 186 E N 0.422 120.690 120.200 0.113 0.000 2.268 186 E HA -0.033 4.317 4.350 -0.001 0.000 0.195 186 E C 0.587 177.224 176.600 0.062 0.000 0.995 186 E CA 0.467 56.913 56.400 0.077 0.000 0.836 186 E CB 0.172 29.919 29.700 0.079 0.000 0.763 186 E HN 0.449 nan 8.360 nan 0.000 0.491 187 G N 1.620 110.475 108.800 0.091 0.000 3.409 187 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 187 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 187 G C -0.957 173.971 174.900 0.047 0.000 1.017 187 G CA -0.207 44.934 45.100 0.069 0.000 0.854 187 G HN 0.214 nan 8.290 nan 0.000 0.508 188 K N 0.651 121.062 120.400 0.017 0.000 6.677 188 K HA -0.042 4.278 4.320 -0.001 0.000 0.638 188 K C -0.133 176.572 176.600 0.175 0.000 2.505 188 K CA 1.745 58.063 56.287 0.051 0.000 1.869 188 K CB 0.035 32.505 32.500 -0.050 0.000 1.896 188 K HN 1.042 nan 8.250 nan 0.000 0.278 189 D N -0.516 119.968 120.400 0.141 0.000 2.764 189 D HA 0.230 4.869 4.640 -0.001 0.000 0.293 189 D C -0.920 175.457 176.300 0.128 0.000 1.287 189 D CA 0.154 54.249 54.000 0.158 0.000 0.768 189 D CB 1.064 41.934 40.800 0.117 0.000 1.288 189 D HN 0.368 nan 8.370 nan 0.000 0.426 190 S N -0.452 115.338 115.700 0.150 0.000 2.671 190 S HA 0.807 5.277 4.470 -0.001 0.000 0.272 190 S C 0.160 174.809 174.600 0.081 0.000 1.174 190 S CA -0.392 57.880 58.200 0.121 0.000 1.004 190 S CB 1.461 64.763 63.200 0.169 0.000 1.077 190 S HN 0.820 nan 8.310 nan 0.000 0.553 191 c N -1.197 117.457 118.600 0.090 0.000 3.211 191 c HA 0.432 5.001 4.570 -0.001 0.000 0.350 191 c C -1.610 172.567 174.090 0.145 0.000 1.413 191 c CA -0.536 55.848 56.329 0.091 0.000 1.203 191 c CB 0.441 42.990 42.510 0.066 0.000 1.506 191 c HN 1.000 nan 8.230 nan 0.000 0.448 192 Q N 0.841 120.742 119.800 0.167 0.000 2.269 192 Q HA 0.404 4.744 4.340 -0.001 0.000 0.300 192 Q C 1.047 177.248 176.000 0.336 0.000 1.070 192 Q CA 2.329 58.273 55.803 0.235 0.000 0.957 192 Q CB 0.158 29.038 28.738 0.237 0.000 1.131 192 Q HN 1.735 nan 8.270 nan 0.000 0.377 193 G N 2.658 111.643 108.800 0.308 0.000 2.176 193 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.232 193 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.232 193 G C 0.348 175.486 174.900 0.398 0.000 0.986 193 G CA 0.142 45.460 45.100 0.363 0.000 0.643 193 G HN 0.645 nan 8.290 nan 0.000 0.522 194 D N 0.633 121.201 120.400 0.281 0.000 2.366 194 D HA 0.189 4.829 4.640 -0.001 0.000 0.205 194 D C 1.400 177.808 176.300 0.180 0.000 1.022 194 D CA 0.599 54.738 54.000 0.232 0.000 0.868 194 D CB 0.148 41.049 40.800 0.168 0.000 0.953 194 D HN 0.321 nan 8.370 nan 0.000 0.514 195 S N -0.360 115.446 115.700 0.178 0.000 2.593 195 S HA 0.195 4.665 4.470 -0.001 0.000 0.303 195 S C 1.557 176.180 174.600 0.039 0.000 1.267 195 S CA 1.154 59.442 58.200 0.147 0.000 1.047 195 S CB 0.568 63.937 63.200 0.281 0.000 0.777 195 S HN 0.523 nan 8.310 nan 0.000 0.498 196 G N 1.991 110.792 108.800 0.003 0.000 2.217 196 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.246 196 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.246 196 G C 0.403 175.324 174.900 0.035 0.000 0.990 196 G CA 0.079 45.152 45.100 -0.045 0.000 0.627 196 G HN 1.140 nan 8.290 nan 0.000 0.522 197 G N 0.508 109.359 108.800 0.085 0.000 2.588 197 G HA2 0.647 4.606 3.960 -0.001 0.000 0.281 197 G HA3 0.647 4.606 3.960 -0.001 0.000 0.281 197 G C -2.134 172.844 174.900 0.129 0.000 1.236 197 G CA -0.495 44.672 45.100 0.112 0.000 0.969 197 G HN 0.283 nan 8.290 nan 0.000 0.504 198 P HA 0.333 nan 4.420 nan 0.000 0.281 198 P C -0.801 176.564 177.300 0.109 0.000 1.249 198 P CA -0.410 62.781 63.100 0.152 0.000 0.810 198 P CB 1.805 33.672 31.700 0.278 0.000 1.008 199 V N 3.225 123.184 119.914 0.075 0.000 2.349 199 V HA 0.220 4.340 4.120 -0.001 0.000 0.284 199 V C 0.045 176.150 176.094 0.020 0.000 1.014 199 V CA -0.603 61.701 62.300 0.008 0.000 0.826 199 V CB 1.859 33.642 31.823 -0.067 0.000 1.009 199 V HN 0.241 nan 8.190 nan 0.000 0.431 200 V N 4.327 124.248 119.914 0.012 0.000 2.417 200 V HA 0.495 4.614 4.120 -0.001 0.000 0.291 200 V C -0.329 175.751 176.094 -0.024 0.000 1.024 200 V CA -0.333 61.951 62.300 -0.026 0.000 0.861 200 V CB 1.732 33.521 31.823 -0.056 0.000 0.985 200 V HN 0.977 nan 8.190 nan 0.000 0.436 201 c N 2.804 121.377 118.600 -0.046 0.000 2.381 201 c HA 0.541 5.111 4.570 -0.001 0.000 0.328 201 c C 0.782 174.842 174.090 -0.051 0.000 1.190 201 c CA -0.872 55.426 56.329 -0.051 0.000 1.369 201 c CB 0.348 42.809 42.510 -0.081 0.000 2.029 201 c HN 1.027 nan 8.230 nan 0.000 0.448 202 S N 1.152 116.830 115.700 -0.036 0.000 3.682 202 S HA -0.113 4.357 4.470 -0.001 0.000 0.354 202 S C 1.228 175.807 174.600 -0.036 0.000 1.034 202 S CA 1.542 59.723 58.200 -0.032 0.000 1.084 202 S CB -1.613 61.565 63.200 -0.037 0.000 0.903 202 S HN 2.552 nan 8.310 nan 0.000 0.470 203 G N -0.801 107.975 108.800 -0.040 0.000 2.162 203 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.260 203 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.260 203 G C 0.068 174.913 174.900 -0.092 0.000 0.976 203 G CA 0.928 45.994 45.100 -0.056 0.000 0.655 203 G HN 0.598 nan 8.290 nan 0.000 0.533 210 Q N 1.880 121.699 119.800 0.032 0.000 2.269 210 Q HA 0.403 4.743 4.340 -0.001 0.000 0.201 210 Q C 0.702 176.855 176.000 0.254 0.000 0.946 210 Q CA 0.989 56.838 55.803 0.077 0.000 0.877 210 Q CB 0.949 29.666 28.738 -0.036 0.000 0.963 210 Q HN 0.739 nan 8.270 nan 0.000 0.472 211 G N 0.105 109.061 108.800 0.260 0.000 2.612 211 G HA2 0.652 4.611 3.960 -0.001 0.000 0.298 211 G HA3 0.652 4.611 3.960 -0.001 0.000 0.298 211 G C -1.203 173.805 174.900 0.179 0.000 1.336 211 G CA -0.598 44.696 45.100 0.322 0.000 0.953 211 G HN 0.017 nan 8.290 nan 0.000 0.482 212 I N 1.089 121.755 120.570 0.160 0.000 2.436 212 I HA 0.232 4.402 4.170 -0.001 0.000 0.289 212 I C 0.123 176.357 176.117 0.195 0.000 1.010 212 I CA -1.083 60.300 61.300 0.138 0.000 1.098 212 I CB 2.258 40.295 38.000 0.062 0.000 1.266 212 I HN 0.108 nan 8.210 nan 0.000 0.434 213 V N 5.233 125.287 119.914 0.234 0.000 2.539 213 V HA -0.068 4.051 4.120 -0.001 0.000 0.300 213 V C 0.881 176.987 176.094 0.020 0.000 1.019 213 V CA 0.877 63.259 62.300 0.136 0.000 1.160 213 V CB 0.629 32.556 31.823 0.173 0.000 0.901 213 V HN 0.996 nan 8.190 nan 0.000 0.481 214 S N 5.077 120.687 115.700 -0.150 0.000 3.334 214 S HA 0.347 4.816 4.470 -0.001 0.000 0.224 214 S C -0.043 174.656 174.600 0.165 0.000 0.959 214 S CA 0.043 58.315 58.200 0.121 0.000 0.815 214 S CB 0.567 63.842 63.200 0.124 0.000 0.861 214 S HN 0.888 nan 8.310 nan 0.000 0.596 215 W N 0.193 121.356 121.300 -0.228 0.000 2.923 215 W HA 0.642 5.301 4.660 -0.002 0.000 0.373 215 W C -0.597 175.769 176.519 -0.254 0.000 1.205 215 W CA -0.474 56.745 57.345 -0.211 0.000 1.180 215 W CB 0.389 29.728 29.460 -0.202 0.000 1.477 215 W HN 0.590 nan 8.180 nan 0.000 0.581 216 G N 0.273 109.070 108.800 -0.005 0.000 2.451 216 G HA2 0.421 4.381 3.960 -0.001 0.000 0.292 216 G HA3 0.421 4.381 3.960 -0.001 0.000 0.292 216 G C -2.097 172.961 174.900 0.264 0.000 1.427 216 G CA -0.326 44.720 45.100 -0.090 0.000 0.792 216 G HN 0.643 nan 8.290 nan 0.000 0.498 220 c N 0.171 118.806 118.600 0.059 0.000 3.246 220 c HA 0.814 5.384 4.570 -0.001 0.000 0.204 220 c C -0.274 173.846 174.090 0.049 0.000 1.879 220 c CA -0.363 55.997 56.329 0.053 0.000 1.318 220 c CB -0.531 42.005 42.510 0.044 0.000 2.288 220 c HN 0.683 nan 8.230 nan 0.000 0.530 221 Q N 0.598 120.426 119.800 0.046 0.000 2.964 221 Q HA 0.140 4.479 4.340 -0.001 0.000 0.215 221 Q C -0.848 175.167 176.000 0.024 0.000 1.019 221 Q CA -0.240 55.582 55.803 0.031 0.000 0.990 221 Q CB 0.631 29.388 28.738 0.031 0.000 2.131 221 Q HN 0.496 nan 8.270 nan 0.000 0.522 222 K N 2.075 122.485 120.400 0.016 0.000 2.489 222 K HA 0.068 4.388 4.320 -0.001 0.000 0.278 222 K C -0.167 176.426 176.600 -0.013 0.000 1.000 222 K CA 0.647 56.941 56.287 0.012 0.000 1.012 222 K CB 0.193 32.697 32.500 0.007 0.000 0.903 222 K HN 0.678 nan 8.250 nan 0.000 0.485 223 N N 2.057 120.747 118.700 -0.017 0.000 2.753 223 N HA -0.163 4.577 4.740 -0.001 0.000 0.251 223 N C -1.243 174.182 175.510 -0.141 0.000 1.097 223 N CA 1.048 54.060 53.050 -0.063 0.000 0.786 223 N CB -0.419 38.025 38.487 -0.070 0.000 1.137 223 N HN 0.561 nan 8.380 nan 0.000 0.566 224 K N 0.069 120.412 120.400 -0.096 0.000 2.753 224 K HA 0.319 4.639 4.320 -0.001 0.000 0.185 224 K C -2.386 174.235 176.600 0.034 0.000 1.071 224 K CA -1.131 55.066 56.287 -0.150 0.000 0.999 224 K CB 2.177 34.636 32.500 -0.067 0.000 1.244 224 K HN 0.107 nan 8.250 nan 0.000 0.594 225 P HA 0.112 nan 4.420 nan 0.000 0.274 225 P C 0.430 177.772 177.300 0.069 0.000 1.256 225 P CA -0.199 62.964 63.100 0.105 0.000 0.795 225 P CB 0.862 32.620 31.700 0.097 0.000 1.038 226 G N -0.394 108.406 108.800 -0.000 0.000 2.527 226 G HA2 0.429 4.388 3.960 -0.001 0.000 0.248 226 G HA3 0.429 4.388 3.960 -0.001 0.000 0.248 226 G C -0.739 173.821 174.900 -0.567 0.000 1.231 226 G CA -0.365 44.543 45.100 -0.320 0.000 0.838 226 G HN 0.351 nan 8.290 nan 0.000 0.570 227 V N 1.451 120.719 119.914 -1.076 0.000 2.487 227 V HA 0.444 4.563 4.120 -0.001 0.000 0.298 227 V C -1.136 174.266 176.094 -1.152 0.000 1.028 227 V CA -0.689 60.945 62.300 -1.110 0.000 0.860 227 V CB 1.104 31.895 31.823 -1.720 0.000 0.991 227 V HN 0.638 nan 8.190 nan 0.000 0.427 228 Y N 0.920 120.836 120.300 -0.640 0.000 2.446 228 Y HA 0.504 5.054 4.550 0.002 0.000 0.345 228 Y C 0.845 176.459 175.900 -0.476 0.000 0.984 228 Y CA -0.794 56.930 58.100 -0.626 0.000 1.058 228 Y CB 2.017 39.786 38.460 -1.151 0.000 1.220 228 Y HN 0.562 nan 8.280 nan 0.000 0.455 229 T N 2.720 117.234 114.554 -0.067 0.000 2.870 229 T HA 0.056 4.406 4.350 -0.001 0.000 0.300 229 T C 0.141 174.949 174.700 0.181 0.000 0.989 229 T CA -0.496 61.637 62.100 0.055 0.000 1.139 229 T CB 0.204 69.088 68.868 0.027 0.000 0.920 229 T HN 0.395 nan 8.240 nan 0.000 0.537 230 K N 3.767 124.364 120.400 0.328 0.000 2.111 230 K HA 0.184 4.504 4.320 -0.001 0.000 0.249 230 K C 1.111 177.956 176.600 0.409 0.000 1.157 230 K CA -0.294 56.271 56.287 0.464 0.000 1.048 230 K CB -0.354 32.382 32.500 0.393 0.000 1.498 230 K HN 0.403 nan 8.250 nan 0.000 0.344 231 V N 2.572 122.703 119.914 0.361 0.000 2.453 231 V HA -0.372 3.748 4.120 -0.001 0.000 0.252 231 V C 2.228 178.485 176.094 0.271 0.000 1.068 231 V CA 1.959 64.454 62.300 0.325 0.000 1.070 231 V CB -1.022 30.927 31.823 0.210 0.000 0.664 231 V HN 0.969 nan 8.190 nan 0.000 0.461 232 c N -0.131 118.569 118.600 0.167 0.000 2.437 232 c HA -0.001 4.569 4.570 -0.001 0.000 0.283 232 c C 2.164 176.278 174.090 0.041 0.000 1.424 232 c CA 0.354 56.732 56.329 0.082 0.000 1.782 232 c CB -1.623 40.904 42.510 0.028 0.000 1.833 232 c HN 0.555 nan 8.230 nan 0.000 0.532 233 N N -0.059 118.636 118.700 -0.009 0.000 2.515 233 N HA 0.067 4.807 4.740 -0.001 0.000 0.185 233 N C 0.547 175.833 175.510 -0.374 0.000 1.109 233 N CA 0.862 53.768 53.050 -0.239 0.000 0.903 233 N CB -0.312 37.910 38.487 -0.441 0.000 0.969 233 N HN 0.770 nan 8.380 nan 0.000 0.450 234 Y N -1.531 118.835 120.300 0.110 0.000 2.527 234 Y HA 0.263 4.814 4.550 0.002 0.000 0.247 234 Y C 1.710 177.745 175.900 0.225 0.000 1.138 234 Y CA -0.233 57.990 58.100 0.205 0.000 1.228 234 Y CB 0.344 38.951 38.460 0.246 0.000 1.252 234 Y HN -0.203 nan 8.280 nan 0.000 0.531 235 V N -0.769 119.272 119.914 0.212 0.000 2.469 235 V HA -0.283 3.836 4.120 -0.001 0.000 0.251 235 V C 2.083 178.239 176.094 0.104 0.000 1.064 235 V CA 2.393 64.775 62.300 0.136 0.000 1.066 235 V CB -0.503 31.361 31.823 0.070 0.000 0.667 235 V HN 0.360 nan 8.190 nan 0.000 0.461 236 S N -1.422 114.351 115.700 0.122 0.000 2.345 236 S HA -0.239 4.231 4.470 -0.001 0.000 0.220 236 S C 1.503 176.161 174.600 0.096 0.000 1.031 236 S CA 1.674 59.925 58.200 0.086 0.000 0.996 236 S CB -0.491 62.766 63.200 0.095 0.000 0.882 236 S HN 0.795 nan 8.310 nan 0.000 0.445 237 W N 2.360 123.699 121.300 0.066 0.000 2.321 237 W HA -0.174 4.485 4.660 -0.002 0.000 0.306 237 W C 1.653 178.195 176.519 0.038 0.000 1.217 237 W CA 1.319 58.717 57.345 0.088 0.000 1.257 237 W CB -0.545 29.053 29.460 0.231 0.000 1.145 237 W HN 0.229 nan 8.180 nan 0.000 0.509 238 I N 0.559 121.065 120.570 -0.107 0.000 2.163 238 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 238 I C 2.412 178.279 176.117 -0.416 0.000 1.081 238 I CA 1.764 62.823 61.300 -0.402 0.000 1.353 238 I CB -0.614 37.330 38.000 -0.093 0.000 1.054 238 I HN -0.130 nan 8.210 nan 0.000 0.407 239 K N 0.070 120.331 120.400 -0.232 0.000 2.211 239 K HA -0.187 4.132 4.320 -0.001 0.000 0.203 239 K C 2.184 178.631 176.600 -0.254 0.000 1.050 239 K CA 0.815 56.966 56.287 -0.227 0.000 0.945 239 K CB -0.082 32.346 32.500 -0.120 0.000 0.732 239 K HN 0.290 nan 8.250 nan 0.000 0.451 240 Q N 0.421 120.077 119.800 -0.240 0.000 1.967 240 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 240 Q C 1.905 177.714 176.000 -0.318 0.000 0.985 240 Q CA 2.209 57.881 55.803 -0.219 0.000 0.839 240 Q CB -0.201 28.448 28.738 -0.148 0.000 0.906 240 Q HN 0.290 nan 8.270 nan 0.000 0.423 241 T N 1.746 115.991 114.554 -0.514 0.000 2.684 241 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 241 T C 2.005 176.344 174.700 -0.600 0.000 1.036 241 T CA 1.538 63.298 62.100 -0.567 0.000 1.148 241 T CB -0.320 67.998 68.868 -0.916 0.000 0.863 241 T HN 0.247 nan 8.240 nan 0.000 0.436 242 I N 1.112 121.153 120.570 -0.882 0.000 2.208 242 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 242 I C 2.632 178.437 176.117 -0.519 0.000 1.097 242 I CA 1.293 61.886 61.300 -1.179 0.000 1.363 242 I CB -0.250 37.057 38.000 -1.154 0.000 1.051 242 I HN 0.218 nan 8.210 nan 0.000 0.413 243 A N -1.252 121.369 122.820 -0.332 0.000 2.238 243 A HA 0.071 4.391 4.320 -0.001 0.000 0.210 243 A C 2.029 179.558 177.584 -0.092 0.000 1.179 243 A CA 0.577 52.519 52.037 -0.160 0.000 0.827 243 A CB -0.090 18.833 19.000 -0.128 0.000 0.856 243 A HN 0.303 nan 8.150 nan 0.000 0.488 244 S N 0.450 116.083 115.700 -0.112 0.000 2.557 244 S HA 0.217 4.687 4.470 -0.001 0.000 0.223 244 S C 0.350 174.961 174.600 0.018 0.000 0.969 244 S CA -0.466 57.707 58.200 -0.045 0.000 0.927 244 S CB -0.056 63.105 63.200 -0.064 0.000 0.806 244 S HN 0.583 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.754 118.700 0.089 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.170 53.050 0.200 0.000 0.885 245 N CB 0.000 38.677 38.487 0.317 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667