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 2g81_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 0.000 176.089 176.117 -0.047 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.039 0.000 1.566 16 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 17 V N 4.200 124.104 119.914 -0.017 0.000 2.427 17 V HA 0.706 4.826 4.120 -0.001 0.000 0.286 17 V C 1.107 177.199 176.094 -0.005 0.000 1.034 17 V CA 0.587 62.876 62.300 -0.018 0.000 0.893 17 V CB 1.307 33.127 31.823 -0.004 0.000 0.982 17 V HN 1.146 nan 8.190 nan 0.000 0.452 18 G N 3.509 112.300 108.800 -0.014 0.000 2.143 18 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.248 18 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.248 18 G C 0.473 175.380 174.900 0.012 0.000 0.991 18 G CA 0.177 45.270 45.100 -0.012 0.000 0.689 18 G HN 1.286 nan 8.290 nan 0.000 0.522 19 G N -0.702 108.101 108.800 0.004 0.000 2.606 19 G HA2 0.849 4.809 3.960 -0.001 0.000 0.262 19 G HA3 0.849 4.809 3.960 -0.001 0.000 0.262 19 G C -0.321 174.624 174.900 0.075 0.000 1.394 19 G CA -0.410 44.697 45.100 0.011 0.000 1.044 19 G HN 1.312 nan 8.290 nan 0.000 0.553 20 Y N -3.325 116.949 120.300 -0.043 0.000 2.581 20 Y HA 0.658 5.208 4.550 -0.001 0.000 0.345 20 Y C -0.096 175.771 175.900 -0.055 0.000 1.036 20 Y CA -1.345 56.730 58.100 -0.042 0.000 1.042 20 Y CB 0.676 39.116 38.460 -0.034 0.000 1.289 20 Y HN 0.405 nan 8.280 nan 0.000 0.471 21 T N 1.867 116.463 114.554 0.069 0.000 2.793 21 T HA 0.023 4.373 4.350 -0.001 0.000 0.289 21 T C 0.875 175.590 174.700 0.024 0.000 0.956 21 T CA -0.082 62.010 62.100 -0.013 0.000 1.177 21 T CB 0.063 68.953 68.868 0.036 0.000 0.897 21 T HN 0.921 nan 8.240 nan 0.000 0.533 22 c N 2.853 121.361 118.600 -0.153 0.000 2.413 22 c HA 0.298 4.868 4.570 -0.001 0.000 0.276 22 c C 1.710 175.820 174.090 0.033 0.000 1.236 22 c CA 0.529 56.797 56.329 -0.102 0.000 1.735 22 c CB -1.646 40.737 42.510 -0.211 0.000 2.031 22 c HN 1.248 nan 8.230 nan 0.000 0.474 23 G N -0.783 108.018 108.800 0.002 0.000 2.906 23 G HA2 0.414 4.373 3.960 -0.001 0.000 0.686 23 G HA3 0.414 4.373 3.960 -0.001 0.000 0.686 23 G C -0.485 174.416 174.900 0.002 0.000 1.170 23 G CA -0.480 44.632 45.100 0.020 0.000 0.775 23 G HN 1.057 nan 8.290 nan 0.000 0.630 24 A N 2.343 125.175 122.820 0.019 0.000 2.561 24 A HA 0.482 4.802 4.320 -0.001 0.000 0.251 24 A C 1.506 179.100 177.584 0.017 0.000 1.062 24 A CA 1.120 53.174 52.037 0.028 0.000 0.761 24 A CB -0.206 18.817 19.000 0.039 0.000 0.986 24 A HN 2.020 nan 8.150 nan 0.000 0.510 25 N N 1.008 119.715 118.700 0.013 0.000 2.741 25 N HA -0.202 4.538 4.740 -0.001 0.000 0.251 25 N C 0.903 176.399 175.510 -0.023 0.000 1.112 25 N CA 1.646 54.697 53.050 0.002 0.000 0.750 25 N CB -1.871 36.631 38.487 0.024 0.000 1.119 25 N HN 1.063 nan 8.380 nan 0.000 0.561 26 T N -3.783 110.747 114.554 -0.040 0.000 3.088 26 T HA 0.185 4.535 4.350 -0.001 0.000 0.259 26 T C 0.878 175.527 174.700 -0.084 0.000 1.122 26 T CA 0.503 62.584 62.100 -0.032 0.000 1.095 26 T CB 0.364 69.227 68.868 -0.008 0.000 0.930 26 T HN 0.053 nan 8.240 nan 0.000 0.508 27 V N 3.548 123.346 119.914 -0.194 0.000 2.271 27 V HA 0.296 4.415 4.120 -0.001 0.000 0.259 27 V C -1.762 174.018 176.094 -0.523 0.000 1.030 27 V CA -1.601 60.429 62.300 -0.451 0.000 0.957 27 V CB 1.162 32.673 31.823 -0.521 0.000 1.186 27 V HN 0.188 nan 8.190 nan 0.000 0.471 28 P HA -0.092 nan 4.420 nan 0.000 0.237 28 P C 0.915 178.193 177.300 -0.036 0.000 1.178 28 P CA 0.904 63.950 63.100 -0.090 0.000 0.766 28 P CB 0.027 31.745 31.700 0.030 0.000 0.876 29 Y N -1.462 118.868 120.300 0.050 0.000 2.482 29 Y HA 0.375 4.925 4.550 -0.001 0.000 0.270 29 Y C 1.143 177.085 175.900 0.070 0.000 1.152 29 Y CA -1.017 57.118 58.100 0.058 0.000 1.292 29 Y CB -1.185 37.304 38.460 0.049 0.000 1.070 29 Y HN -0.161 nan 8.280 nan 0.000 0.528 30 Q N 2.881 122.517 119.800 -0.274 0.000 2.297 30 Q HA 0.412 4.752 4.340 -0.001 0.000 0.267 30 Q C -0.448 175.636 176.000 0.141 0.000 1.006 30 Q CA -0.463 55.299 55.803 -0.069 0.000 0.896 30 Q CB 1.179 29.758 28.738 -0.265 0.000 1.186 30 Q HN 0.349 nan 8.270 nan 0.000 0.392 31 V N 1.034 121.076 119.914 0.214 0.000 2.919 31 V HA 0.809 4.929 4.120 -0.001 0.000 0.316 31 V C -0.525 175.756 176.094 0.313 0.000 1.077 31 V CA -0.781 61.655 62.300 0.226 0.000 0.977 31 V CB 1.940 33.829 31.823 0.110 0.000 1.039 31 V HN 0.742 nan 8.190 nan 0.000 0.441 32 S N 2.690 118.461 115.700 0.119 0.000 2.451 32 S HA 0.683 5.153 4.470 -0.001 0.000 0.301 32 S C -0.612 173.886 174.600 -0.170 0.000 1.116 32 S CA -0.740 57.460 58.200 -0.000 0.000 1.093 32 S CB 0.458 63.436 63.200 -0.369 0.000 1.017 32 S HN 0.758 nan 8.310 nan 0.000 0.482 33 L N 4.858 125.866 121.223 -0.358 0.000 2.264 33 L HA 0.500 4.840 4.340 -0.001 0.000 0.289 33 L C 0.359 176.913 176.870 -0.527 0.000 1.044 33 L CA -0.569 53.970 54.840 -0.500 0.000 0.807 33 L CB 0.991 42.569 42.059 -0.801 0.000 1.192 33 L HN 0.735 nan 8.230 nan 0.000 0.425 38 G N 3.380 112.006 108.800 -0.290 0.000 2.900 38 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.223 38 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.223 38 G C -0.160 174.673 174.900 -0.112 0.000 1.293 38 G CA 1.080 46.035 45.100 -0.240 0.000 0.792 38 G HN 1.804 nan 8.290 nan 0.000 0.527 39 Y N -1.817 118.481 120.300 -0.002 0.000 2.677 39 Y HA 0.772 5.322 4.550 -0.001 0.000 0.334 39 Y C -0.038 175.908 175.900 0.076 0.000 1.154 39 Y CA -1.041 57.067 58.100 0.014 0.000 1.070 39 Y CB 0.414 38.874 38.460 -0.001 0.000 1.294 39 Y HN 0.462 nan 8.280 nan 0.000 0.475 40 H N 1.479 120.667 119.070 0.195 0.000 2.848 40 H HA 0.216 4.772 4.556 -0.001 0.000 0.317 40 H C -0.261 175.236 175.328 0.282 0.000 1.046 40 H CA 0.047 56.132 56.048 0.063 0.000 1.470 40 H CB 0.434 30.141 29.762 -0.092 0.000 1.483 40 H HN 0.672 nan 8.280 nan 0.000 0.548 41 F N 1.272 120.946 119.950 -0.459 0.000 2.831 41 F HA 0.448 4.974 4.527 -0.001 0.000 0.334 41 F C -0.612 175.049 175.800 -0.232 0.000 1.071 41 F CA -0.710 57.202 58.000 -0.147 0.000 1.172 41 F CB -0.018 38.984 39.000 0.004 0.000 1.054 41 F HN 0.470 nan 8.300 nan 0.000 0.572 42 c N 0.389 118.281 118.600 -1.179 0.000 3.292 42 c HA 0.750 5.320 4.570 -0.001 0.000 0.338 42 c C 0.567 174.357 174.090 -0.500 0.000 1.323 42 c CA -0.537 55.407 56.329 -0.642 0.000 1.232 42 c CB 1.167 43.294 42.510 -0.639 0.000 1.517 42 c HN 0.703 nan 8.230 nan 0.000 0.470 43 G N -0.169 108.578 108.800 -0.089 0.000 2.705 43 G HA2 0.862 4.822 3.960 -0.001 0.000 0.299 43 G HA3 0.862 4.822 3.960 -0.001 0.000 0.299 43 G C -0.338 174.568 174.900 0.009 0.000 1.315 43 G CA 0.118 45.275 45.100 0.095 0.000 1.045 43 G HN 1.463 nan 8.290 nan 0.000 0.517 44 G N -1.873 106.979 108.800 0.086 0.000 2.559 44 G HA2 0.517 4.477 3.960 -0.001 0.000 0.291 44 G HA3 0.517 4.477 3.960 -0.001 0.000 0.291 44 G C -1.431 173.556 174.900 0.145 0.000 1.424 44 G CA -0.291 44.858 45.100 0.081 0.000 0.786 44 G HN 0.843 nan 8.290 nan 0.000 0.485 45 S N -0.487 115.307 115.700 0.157 0.000 2.561 45 S HA 0.499 4.969 4.470 -0.001 0.000 0.303 45 S C -0.673 174.041 174.600 0.190 0.000 1.110 45 S CA -0.481 57.852 58.200 0.222 0.000 1.034 45 S CB 1.645 64.965 63.200 0.201 0.000 1.010 45 S HN 0.723 nan 8.310 nan 0.000 0.482 46 L N 4.964 126.317 121.223 0.217 0.000 2.361 46 L HA 0.409 4.748 4.340 -0.001 0.000 0.278 46 L C 0.577 177.542 176.870 0.158 0.000 1.113 46 L CA 0.371 55.319 54.840 0.178 0.000 0.849 46 L CB 0.118 42.281 42.059 0.173 0.000 1.155 46 L HN 0.815 nan 8.230 nan 0.000 0.452 47 I N 1.630 122.290 120.570 0.150 0.000 4.187 47 I HA 0.342 4.511 4.170 -0.001 0.000 0.326 47 I C 0.385 176.568 176.117 0.110 0.000 1.302 47 I CA -0.116 61.248 61.300 0.107 0.000 1.196 47 I CB -0.226 37.823 38.000 0.082 0.000 1.095 47 I HN 0.715 nan 8.210 nan 0.000 0.411 48 N N 0.274 119.071 118.700 0.162 0.000 3.364 48 N HA 0.108 4.848 4.740 -0.001 0.000 0.294 48 N C 0.323 175.922 175.510 0.149 0.000 1.562 48 N CA 0.054 53.191 53.050 0.146 0.000 0.862 48 N CB 0.849 39.426 38.487 0.149 0.000 1.691 48 N HN -0.053 nan 8.380 nan 0.000 0.572 49 S N -1.355 114.416 115.700 0.119 0.000 2.469 49 S HA -0.199 4.271 4.470 -0.001 0.000 0.238 49 S C 1.260 175.891 174.600 0.051 0.000 0.998 49 S CA 1.227 59.476 58.200 0.080 0.000 0.957 49 S CB -0.352 62.883 63.200 0.060 0.000 0.764 49 S HN 0.675 nan 8.310 nan 0.000 0.514 50 Q N -1.133 118.708 119.800 0.069 0.000 2.164 50 Q HA 0.326 4.666 4.340 -0.001 0.000 0.226 50 Q C -1.363 174.442 176.000 -0.324 0.000 0.813 50 Q CA -0.426 55.300 55.803 -0.129 0.000 0.978 50 Q CB 0.682 29.302 28.738 -0.195 0.000 1.149 50 Q HN 0.653 nan 8.270 nan 0.000 0.489 51 W N -0.229 121.078 121.300 0.012 0.000 2.998 51 W HA 0.577 5.236 4.660 -0.001 0.000 0.335 51 W C -1.065 175.468 176.519 0.024 0.000 1.110 51 W CA -0.684 56.667 57.345 0.009 0.000 1.230 51 W CB 1.619 31.075 29.460 -0.007 0.000 1.405 51 W HN -0.334 nan 8.180 nan 0.000 0.493 52 V N 3.611 123.692 119.914 0.278 0.000 2.680 52 V HA 0.533 4.652 4.120 -0.001 0.000 0.309 52 V C -0.777 175.440 176.094 0.206 0.000 1.052 52 V CA -1.182 61.233 62.300 0.191 0.000 0.908 52 V CB 1.840 33.728 31.823 0.108 0.000 1.001 52 V HN 0.327 nan 8.190 nan 0.000 0.431 53 V N 4.113 124.125 119.914 0.163 0.000 2.472 53 V HA 0.852 4.972 4.120 -0.001 0.000 0.290 53 V C -0.002 176.153 176.094 0.101 0.000 1.037 53 V CA 0.568 62.953 62.300 0.143 0.000 0.908 53 V CB 1.761 33.664 31.823 0.133 0.000 0.985 53 V HN 1.038 nan 8.190 nan 0.000 0.454 54 S N 4.397 120.141 115.700 0.073 0.000 2.903 54 S HA 0.880 5.349 4.470 -0.001 0.000 0.314 54 S C -0.398 174.181 174.600 -0.035 0.000 1.177 54 S CA -0.058 58.150 58.200 0.013 0.000 0.859 54 S CB 1.641 64.829 63.200 -0.020 0.000 1.265 54 S HN 1.515 nan 8.310 nan 0.000 0.584 55 A N 0.605 123.349 122.820 -0.127 0.000 2.316 55 A HA 0.729 5.049 4.320 -0.001 0.000 0.284 55 A C 1.235 178.653 177.584 -0.276 0.000 1.115 55 A CA 0.200 52.107 52.037 -0.216 0.000 0.812 55 A CB 0.238 19.003 19.000 -0.392 0.000 1.064 55 A HN 1.342 nan 8.150 nan 0.000 0.489 56 A N 0.948 123.554 122.820 -0.357 0.000 1.972 56 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 56 A C 1.733 179.070 177.584 -0.412 0.000 1.169 56 A CA 1.797 53.510 52.037 -0.540 0.000 0.635 56 A CB -0.994 17.221 19.000 -1.307 0.000 0.810 56 A HN 1.080 nan 8.150 nan 0.000 0.446 57 H N -2.295 116.622 119.070 -0.254 0.000 2.559 57 H HA 0.017 4.572 4.556 -0.000 0.000 0.273 57 H C 1.220 176.608 175.328 0.101 0.000 1.000 57 H CA 1.125 57.178 56.048 0.009 0.000 1.195 57 H CB -0.615 29.214 29.762 0.111 0.000 1.368 57 H HN 0.398 nan 8.280 nan 0.000 0.592 58 c N 1.012 119.473 118.600 -0.232 0.000 2.626 58 c HA 0.078 4.647 4.570 -0.001 0.000 0.266 58 c C 0.807 175.008 174.090 0.184 0.000 1.317 58 c CA -0.666 55.683 56.329 0.033 0.000 1.716 58 c CB -2.242 40.214 42.510 -0.090 0.000 1.819 58 c HN 0.555 nan 8.230 nan 0.000 0.578 59 Y N 3.037 123.345 120.300 0.014 0.000 2.717 59 Y HA 0.230 4.779 4.550 -0.001 0.000 0.330 59 Y C 0.417 176.304 175.900 -0.022 0.000 1.217 59 Y CA 1.088 59.199 58.100 0.018 0.000 1.506 59 Y CB 0.036 38.493 38.460 -0.005 0.000 1.268 59 Y HN 0.227 nan 8.280 nan 0.000 0.561 60 K N 3.600 123.476 120.400 -0.874 0.000 2.551 60 K HA 0.288 4.607 4.320 -0.001 0.000 0.269 60 K C -0.964 175.155 176.600 -0.801 0.000 0.949 60 K CA -0.848 55.006 56.287 -0.722 0.000 0.849 60 K CB 1.842 33.813 32.500 -0.883 0.000 1.411 60 K HN 0.720 nan 8.250 nan 0.000 0.432 61 S N -0.381 115.030 115.700 -0.481 0.000 2.579 61 S HA 0.344 4.814 4.470 -0.001 0.000 0.275 61 S C 0.927 175.350 174.600 -0.296 0.000 1.345 61 S CA 0.507 58.517 58.200 -0.316 0.000 1.031 61 S CB 0.819 63.921 63.200 -0.163 0.000 0.892 61 S HN 0.960 nan 8.310 nan 0.000 0.529 62 G N 1.407 110.083 108.800 -0.206 0.000 2.221 62 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.265 62 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.265 62 G C -0.055 174.751 174.900 -0.157 0.000 1.041 62 G CA 0.101 45.103 45.100 -0.163 0.000 0.807 62 G HN 0.851 nan 8.290 nan 0.000 0.502 63 I N 0.296 120.776 120.570 -0.150 0.000 2.533 63 I HA 0.189 4.359 4.170 -0.001 0.000 0.284 63 I C 0.787 176.852 176.117 -0.087 0.000 1.109 63 I CA 0.227 61.480 61.300 -0.078 0.000 1.412 63 I CB 1.187 39.162 38.000 -0.042 0.000 1.396 63 I HN 0.317 nan 8.210 nan 0.000 0.543 64 Q N 5.941 125.680 119.800 -0.102 0.000 2.322 64 Q HA 0.445 4.784 4.340 -0.001 0.000 0.265 64 Q C -1.405 174.494 176.000 -0.169 0.000 0.985 64 Q CA -0.736 54.986 55.803 -0.136 0.000 0.849 64 Q CB 1.992 30.619 28.738 -0.185 0.000 1.274 64 Q HN 0.484 nan 8.270 nan 0.000 0.449 65 V N 4.889 124.723 119.914 -0.133 0.000 2.432 65 V HA 0.394 4.513 4.120 -0.001 0.000 0.275 65 V C -0.107 175.901 176.094 -0.144 0.000 1.043 65 V CA -0.314 61.913 62.300 -0.122 0.000 0.925 65 V CB 1.187 32.973 31.823 -0.062 0.000 0.985 65 V HN 0.732 nan 8.190 nan 0.000 0.466 66 R N 5.057 125.448 120.500 -0.181 0.000 2.337 66 R HA 0.621 4.961 4.340 -0.001 0.000 0.319 66 R C -1.220 175.083 176.300 0.004 0.000 0.954 66 R CA -0.571 55.426 56.100 -0.173 0.000 0.840 66 R CB 1.254 31.282 30.300 -0.453 0.000 1.164 66 R HN 0.509 nan 8.270 nan 0.000 0.472 70 E N 0.422 120.736 120.200 0.190 0.000 2.343 70 E HA 0.370 4.719 4.350 -0.001 0.000 0.269 70 E C 0.138 176.937 176.600 0.331 0.000 1.047 70 E CA -0.125 56.398 56.400 0.205 0.000 0.874 70 E CB 2.479 32.212 29.700 0.054 0.000 1.033 70 E HN 0.214 nan 8.360 nan 0.000 0.409 71 D N 0.706 121.264 120.400 0.263 0.000 3.203 71 D HA -0.070 4.570 4.640 -0.001 0.000 0.249 71 D C -0.047 176.465 176.300 0.353 0.000 1.522 71 D CA -0.085 54.102 54.000 0.312 0.000 1.248 71 D CB 0.241 41.134 40.800 0.156 0.000 1.126 71 D HN 0.225 nan 8.370 nan 0.000 0.326 72 N N 1.298 120.106 118.700 0.180 0.000 2.402 72 N HA 0.062 4.801 4.740 -0.001 0.000 0.252 72 N C 1.131 176.655 175.510 0.023 0.000 1.118 72 N CA -0.050 53.074 53.050 0.123 0.000 0.945 72 N CB 0.389 38.924 38.487 0.079 0.000 1.147 72 N HN 0.444 nan 8.380 nan 0.000 0.495 73 I N 0.482 120.981 120.570 -0.118 0.000 3.334 73 I HA 0.011 4.180 4.170 -0.001 0.000 0.282 73 I C 0.165 176.206 176.117 -0.126 0.000 1.313 73 I CA 0.710 61.837 61.300 -0.287 0.000 1.396 73 I CB -0.193 37.356 38.000 -0.751 0.000 1.054 73 I HN 0.272 nan 8.210 nan 0.000 0.495 74 N N 0.113 118.785 118.700 -0.047 0.000 2.205 74 N HA 0.270 5.010 4.740 -0.001 0.000 0.201 74 N C -0.730 174.790 175.510 0.018 0.000 1.128 74 N CA -0.077 52.969 53.050 -0.008 0.000 0.867 74 N CB 1.355 39.844 38.487 0.004 0.000 0.996 74 N HN 0.115 nan 8.380 nan 0.000 0.503 75 V N 1.097 121.025 119.914 0.024 0.000 2.733 75 V HA 0.261 4.381 4.120 -0.001 0.000 0.306 75 V C -0.251 175.862 176.094 0.031 0.000 1.084 75 V CA -0.993 61.323 62.300 0.027 0.000 0.905 75 V CB 2.354 34.192 31.823 0.026 0.000 1.010 75 V HN -0.259 nan 8.190 nan 0.000 0.424 76 V N 4.096 124.019 119.914 0.015 0.000 2.439 76 V HA 0.175 4.295 4.120 -0.001 0.000 0.271 76 V C 1.048 177.134 176.094 -0.014 0.000 1.040 76 V CA 0.353 62.644 62.300 -0.015 0.000 1.002 76 V CB 0.694 32.477 31.823 -0.067 0.000 1.000 76 V HN 1.026 nan 8.190 nan 0.000 0.477 77 E N 3.420 123.618 120.200 -0.003 0.000 2.431 77 E HA 0.248 4.597 4.350 -0.001 0.000 0.200 77 E C 1.621 178.216 176.600 -0.008 0.000 0.995 77 E CA 0.665 57.068 56.400 0.004 0.000 0.915 77 E CB 0.736 30.452 29.700 0.027 0.000 0.930 77 E HN 1.041 nan 8.360 nan 0.000 0.496 78 G N 1.400 110.184 108.800 -0.028 0.000 2.211 78 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.201 78 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.201 78 G C 0.673 175.556 174.900 -0.029 0.000 0.997 78 G CA -0.078 44.999 45.100 -0.037 0.000 0.652 78 G HN 0.119 nan 8.290 nan 0.000 0.500 79 N N 0.843 119.538 118.700 -0.008 0.000 2.205 79 N HA 0.188 4.927 4.740 -0.001 0.000 0.201 79 N C 0.187 175.709 175.510 0.020 0.000 1.128 79 N CA 0.238 53.292 53.050 0.007 0.000 0.867 79 N CB 0.674 39.176 38.487 0.025 0.000 0.996 79 N HN 0.562 nan 8.380 nan 0.000 0.503 80 E N 1.027 121.229 120.200 0.004 0.000 2.390 80 E HA 0.180 4.530 4.350 -0.001 0.000 0.261 80 E C -0.149 176.465 176.600 0.023 0.000 1.076 80 E CA 0.295 56.727 56.400 0.053 0.000 0.905 80 E CB 0.819 30.554 29.700 0.060 0.000 0.984 80 E HN 0.064 nan 8.360 nan 0.000 0.427 81 Q N 1.406 121.290 119.800 0.139 0.000 2.321 81 Q HA 0.402 4.741 4.340 -0.001 0.000 0.270 81 Q C -1.074 175.139 176.000 0.354 0.000 1.032 81 Q CA -0.295 55.588 55.803 0.134 0.000 0.784 81 Q CB 1.697 30.487 28.738 0.087 0.000 1.264 81 Q HN 0.484 nan 8.270 nan 0.000 0.448 82 F N 3.727 123.663 119.950 -0.024 0.000 2.388 82 F HA 0.540 5.066 4.527 -0.000 0.000 0.358 82 F C -0.062 175.718 175.800 -0.033 0.000 1.122 82 F CA -0.883 57.098 58.000 -0.032 0.000 1.056 82 F CB 0.989 39.968 39.000 -0.035 0.000 1.155 82 F HN 0.285 nan 8.300 nan 0.000 0.461 83 I N 2.462 123.095 120.570 0.104 0.000 2.499 83 I HA 0.189 4.359 4.170 -0.001 0.000 0.288 83 I C -0.293 175.813 176.117 -0.017 0.000 1.048 83 I CA -0.593 60.728 61.300 0.035 0.000 1.062 83 I CB 2.131 40.138 38.000 0.013 0.000 1.238 83 I HN 0.383 nan 8.210 nan 0.000 0.426 84 S N 3.862 119.548 115.700 -0.024 0.000 2.562 84 S HA 0.377 4.847 4.470 -0.001 0.000 0.281 84 S C 0.384 174.942 174.600 -0.069 0.000 1.333 84 S CA -0.623 57.548 58.200 -0.049 0.000 1.052 84 S CB 1.001 64.176 63.200 -0.041 0.000 0.884 84 S HN 0.680 nan 8.310 nan 0.000 0.506 85 A N 2.286 125.060 122.820 -0.077 0.000 2.440 85 A HA 0.412 4.731 4.320 -0.001 0.000 0.251 85 A C 1.222 178.756 177.584 -0.084 0.000 1.089 85 A CA -0.132 51.852 52.037 -0.087 0.000 0.779 85 A CB 0.151 19.106 19.000 -0.074 0.000 1.022 85 A HN 0.919 nan 8.150 nan 0.000 0.492 86 S N 1.806 117.440 115.700 -0.110 0.000 2.545 86 S HA 0.218 4.688 4.470 -0.001 0.000 0.232 86 S C 0.515 175.076 174.600 -0.065 0.000 1.070 86 S CA 0.225 58.371 58.200 -0.091 0.000 0.923 86 S CB 0.041 63.173 63.200 -0.114 0.000 0.806 86 S HN 0.658 nan 8.310 nan 0.000 0.506 87 K N 1.263 121.610 120.400 -0.089 0.000 2.427 87 K HA 0.568 4.887 4.320 -0.001 0.000 0.252 87 K C -1.461 175.170 176.600 0.052 0.000 0.931 87 K CA -0.358 55.922 56.287 -0.011 0.000 0.793 87 K CB 2.110 34.596 32.500 -0.023 0.000 1.211 87 K HN 0.172 nan 8.250 nan 0.000 0.426 88 S N 3.350 119.137 115.700 0.145 0.000 2.451 88 S HA 0.556 5.025 4.470 -0.001 0.000 0.301 88 S C -0.473 174.258 174.600 0.218 0.000 1.116 88 S CA -0.719 57.615 58.200 0.224 0.000 1.093 88 S CB 0.289 63.728 63.200 0.399 0.000 1.017 88 S HN 0.522 nan 8.310 nan 0.000 0.482 89 I N 5.281 126.007 120.570 0.260 0.000 2.495 89 I HA 0.302 4.471 4.170 -0.001 0.000 0.277 89 I C -0.603 175.715 176.117 0.335 0.000 1.045 89 I CA -0.804 60.659 61.300 0.272 0.000 1.135 89 I CB 1.697 39.854 38.000 0.262 0.000 1.241 89 I HN 0.325 nan 8.210 nan 0.000 0.469 90 V N 4.967 125.012 119.914 0.219 0.000 2.649 90 V HA 0.076 4.196 4.120 -0.001 0.000 0.292 90 V C 0.770 176.957 176.094 0.156 0.000 1.055 90 V CA -0.360 62.027 62.300 0.144 0.000 1.023 90 V CB 0.936 32.775 31.823 0.026 0.000 0.992 90 V HN 0.588 nan 8.190 nan 0.000 0.480 91 H N 7.981 126.977 119.070 -0.124 0.000 3.064 91 H HA 0.015 4.570 4.556 -0.001 0.000 0.329 91 H C -1.484 173.727 175.328 -0.196 0.000 1.020 91 H CA -0.918 54.820 56.048 -0.517 0.000 1.402 91 H CB 1.589 30.909 29.762 -0.737 0.000 1.379 91 H HN 0.409 nan 8.280 nan 0.000 0.594 92 P HA -0.066 nan 4.420 nan 0.000 0.222 92 P C 0.722 178.032 177.300 0.015 0.000 1.147 92 P CA 0.782 63.794 63.100 -0.146 0.000 0.790 92 P CB 0.433 32.029 31.700 -0.174 0.000 0.780 93 S N -1.887 113.943 115.700 0.216 0.000 2.557 93 S HA 0.076 4.545 4.470 -0.001 0.000 0.223 93 S C 0.343 175.043 174.600 0.167 0.000 0.969 93 S CA -0.645 57.674 58.200 0.199 0.000 0.927 93 S CB -0.874 62.458 63.200 0.220 0.000 0.806 93 S HN 0.200 nan 8.310 nan 0.000 0.489 94 Y N 3.507 123.847 120.300 0.068 0.000 2.721 94 Y HA 0.076 4.627 4.550 0.000 0.000 0.329 94 Y C 0.158 176.050 175.900 -0.013 0.000 1.211 94 Y CA 0.188 58.283 58.100 -0.007 0.000 1.512 94 Y CB 0.246 38.702 38.460 -0.007 0.000 1.249 94 Y HN 0.049 nan 8.280 nan 0.000 0.549 95 N N 3.690 122.000 118.700 -0.651 0.000 2.483 95 N HA 0.077 4.817 4.740 -0.001 0.000 0.267 95 N C 0.131 175.121 175.510 -0.867 0.000 0.998 95 N CA 0.002 52.686 53.050 -0.609 0.000 0.918 95 N CB 1.445 39.763 38.487 -0.281 0.000 1.215 95 N HN 0.727 nan 8.380 nan 0.000 0.500 96 S N 2.805 117.981 115.700 -0.872 0.000 2.474 96 S HA -0.064 4.405 4.470 -0.001 0.000 0.235 96 S C 1.134 175.551 174.600 -0.305 0.000 0.997 96 S CA 0.526 58.408 58.200 -0.531 0.000 0.949 96 S CB -0.064 62.994 63.200 -0.236 0.000 0.766 96 S HN 0.500 nan 8.310 nan 0.000 0.517 97 N N 1.877 120.411 118.700 -0.277 0.000 2.396 97 N HA -0.020 4.719 4.740 -0.001 0.000 0.180 97 N C 1.576 176.952 175.510 -0.224 0.000 1.028 97 N CA 1.768 54.695 53.050 -0.205 0.000 0.893 97 N CB -0.271 38.120 38.487 -0.159 0.000 0.967 97 N HN 0.869 nan 8.380 nan 0.000 0.440 98 T N -3.407 110.997 114.554 -0.250 0.000 2.986 98 T HA 0.290 4.639 4.350 -0.001 0.000 0.264 98 T C 0.826 175.369 174.700 -0.261 0.000 0.964 98 T CA -0.234 61.726 62.100 -0.233 0.000 0.895 98 T CB 0.295 69.074 68.868 -0.149 0.000 1.163 98 T HN 0.057 nan 8.240 nan 0.000 0.517 99 L N 0.825 121.904 121.223 -0.240 0.000 4.429 99 L HA -0.201 4.139 4.340 -0.001 0.000 0.422 99 L C 0.404 177.315 176.870 0.068 0.000 1.149 99 L CA 0.371 55.172 54.840 -0.066 0.000 0.972 99 L CB -2.166 39.764 42.059 -0.214 0.000 2.059 99 L HN 0.590 nan 8.230 nan 0.000 0.870 100 N N 1.153 119.850 118.700 -0.006 0.000 2.518 100 N HA 0.101 4.840 4.740 -0.001 0.000 0.266 100 N C 0.528 176.096 175.510 0.097 0.000 1.196 100 N CA 0.526 53.608 53.050 0.054 0.000 0.947 100 N CB 0.255 38.745 38.487 0.005 0.000 1.098 100 N HN 0.344 nan 8.380 nan 0.000 0.450 101 N N 0.974 119.724 118.700 0.082 0.000 2.758 101 N HA -0.197 4.543 4.740 -0.001 0.000 0.248 101 N C -1.506 173.966 175.510 -0.064 0.000 1.076 101 N CA 0.266 53.254 53.050 -0.103 0.000 0.696 101 N CB -0.817 37.540 38.487 -0.218 0.000 0.979 101 N HN 0.583 nan 8.380 nan 0.000 0.550 102 D N 1.246 121.661 120.400 0.025 0.000 2.608 102 D HA 0.361 5.000 4.640 -0.001 0.000 0.224 102 D C -0.450 175.747 176.300 -0.173 0.000 1.123 102 D CA 0.151 54.156 54.000 0.008 0.000 1.030 102 D CB -0.000 40.925 40.800 0.209 0.000 1.093 102 D HN 0.485 nan 8.370 nan 0.000 0.497 103 I N 1.683 122.074 120.570 -0.298 0.000 2.752 103 I HA 0.427 4.596 4.170 -0.001 0.000 0.295 103 I C -1.821 174.236 176.117 -0.100 0.000 1.219 103 I CA -0.903 60.257 61.300 -0.234 0.000 1.030 103 I CB 1.783 39.523 38.000 -0.434 0.000 1.259 103 I HN 0.100 nan 8.210 nan 0.000 0.423 104 M N 7.700 127.322 119.600 0.036 0.000 2.433 104 M HA 0.527 5.007 4.480 -0.001 0.000 0.290 104 M C -2.195 174.243 176.300 0.231 0.000 1.173 104 M CA -0.620 54.772 55.300 0.155 0.000 0.905 104 M CB 2.214 34.855 32.600 0.068 0.000 1.692 104 M HN 0.528 nan 8.290 nan 0.000 0.462 105 L N 4.963 126.375 121.223 0.315 0.000 2.322 105 L HA 0.605 4.945 4.340 -0.001 0.000 0.279 105 L C -0.996 176.082 176.870 0.347 0.000 1.036 105 L CA -0.641 54.394 54.840 0.324 0.000 0.807 105 L CB 1.855 44.067 42.059 0.255 0.000 1.226 105 L HN 0.671 nan 8.230 nan 0.000 0.433 106 I N 3.298 124.052 120.570 0.307 0.000 2.418 106 I HA 0.303 4.473 4.170 -0.001 0.000 0.287 106 I C -0.229 175.849 176.117 -0.065 0.000 1.008 106 I CA -0.562 60.813 61.300 0.124 0.000 1.104 106 I CB 1.815 39.850 38.000 0.058 0.000 1.264 106 I HN 0.495 nan 8.210 nan 0.000 0.438 107 K N 6.948 127.102 120.400 -0.408 0.000 2.201 107 K HA 0.543 4.862 4.320 -0.001 0.000 0.278 107 K C -0.789 175.521 176.600 -0.484 0.000 1.027 107 K CA -0.567 55.141 56.287 -0.966 0.000 0.909 107 K CB 0.985 32.674 32.500 -1.351 0.000 1.062 107 K HN 0.543 nan 8.250 nan 0.000 0.465 108 L N 4.369 125.334 121.223 -0.430 0.000 2.417 108 L HA 0.143 4.483 4.340 -0.001 0.000 0.268 108 L C 1.624 178.367 176.870 -0.213 0.000 1.158 108 L CA -0.117 54.582 54.840 -0.235 0.000 0.819 108 L CB 0.857 42.820 42.059 -0.160 0.000 1.112 108 L HN 0.784 nan 8.230 nan 0.000 0.458 109 K N 1.116 121.434 120.400 -0.136 0.000 2.097 109 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 109 K C 0.465 177.012 176.600 -0.089 0.000 1.049 109 K CA 1.177 57.401 56.287 -0.104 0.000 0.933 109 K CB 0.254 32.713 32.500 -0.068 0.000 0.717 109 K HN 0.777 nan 8.250 nan 0.000 0.442 110 S N -1.256 114.398 115.700 -0.076 0.000 2.595 110 S HA 0.668 5.138 4.470 -0.001 0.000 0.281 110 S C -0.810 173.756 174.600 -0.056 0.000 1.117 110 S CA -0.977 57.190 58.200 -0.056 0.000 0.873 110 S CB 1.865 65.046 63.200 -0.031 0.000 1.108 110 S HN 0.204 nan 8.310 nan 0.000 0.477 111 A N 1.158 123.955 122.820 -0.039 0.000 2.477 111 A HA 0.660 4.980 4.320 -0.001 0.000 0.246 111 A C 0.787 178.368 177.584 -0.004 0.000 1.078 111 A CA -0.051 51.972 52.037 -0.023 0.000 0.770 111 A CB -0.647 18.351 19.000 -0.003 0.000 1.011 111 A HN 1.635 nan 8.150 nan 0.000 0.494 112 A N 2.206 125.030 122.820 0.008 0.000 2.425 112 A HA 0.477 4.797 4.320 -0.001 0.000 0.242 112 A C 0.849 178.450 177.584 0.028 0.000 1.077 112 A CA 0.468 52.520 52.037 0.025 0.000 0.781 112 A CB 0.048 19.072 19.000 0.040 0.000 1.020 112 A HN 1.490 nan 8.150 nan 0.000 0.494 113 S N 1.813 117.530 115.700 0.029 0.000 2.439 113 S HA 0.467 4.937 4.470 -0.001 0.000 0.282 113 S C -0.266 174.356 174.600 0.036 0.000 1.170 113 S CA -0.572 57.644 58.200 0.027 0.000 1.054 113 S CB -0.687 62.526 63.200 0.020 0.000 0.956 113 S HN 0.478 nan 8.310 nan 0.000 0.490 114 L N 5.692 126.938 121.223 0.039 0.000 2.312 114 L HA 0.529 4.869 4.340 -0.001 0.000 0.281 114 L C 0.817 177.710 176.870 0.040 0.000 1.070 114 L CA -0.442 54.425 54.840 0.046 0.000 0.805 114 L CB 1.071 43.161 42.059 0.052 0.000 1.174 114 L HN 0.834 nan 8.230 nan 0.000 0.434 115 N N -0.317 118.408 118.700 0.042 0.000 3.601 115 N HA -0.004 4.735 4.740 -0.001 0.000 0.294 115 N C 0.699 176.234 175.510 0.041 0.000 1.248 115 N CA -0.018 53.054 53.050 0.037 0.000 0.724 115 N CB 0.764 39.268 38.487 0.029 0.000 3.635 115 N HN 0.443 nan 8.380 nan 0.000 0.438 116 S N 0.007 115.728 115.700 0.036 0.000 2.377 116 S HA 0.117 4.587 4.470 -0.001 0.000 0.223 116 S C 1.449 176.073 174.600 0.040 0.000 1.030 116 S CA 1.148 59.371 58.200 0.037 0.000 0.970 116 S CB -0.110 63.108 63.200 0.029 0.000 0.830 116 S HN 0.318 nan 8.310 nan 0.000 0.473 117 R N -0.313 120.210 120.500 0.038 0.000 2.265 117 R HA 0.275 4.615 4.340 -0.001 0.000 0.194 117 R C -0.569 175.758 176.300 0.046 0.000 0.931 117 R CA 0.198 56.321 56.100 0.037 0.000 1.032 117 R CB 0.715 31.036 30.300 0.035 0.000 0.980 117 R HN 0.204 nan 8.270 nan 0.000 0.497 118 V N 0.983 120.929 119.914 0.055 0.000 2.482 118 V HA 0.674 4.794 4.120 -0.001 0.000 0.295 118 V C -0.742 175.400 176.094 0.080 0.000 1.026 118 V CA -0.776 61.565 62.300 0.069 0.000 0.856 118 V CB 1.512 33.375 31.823 0.067 0.000 1.001 118 V HN 0.194 nan 8.190 nan 0.000 0.424 119 A N 3.432 126.317 122.820 0.109 0.000 2.594 119 A HA 0.902 5.222 4.320 -0.001 0.000 0.295 119 A C -0.231 177.455 177.584 0.170 0.000 1.071 119 A CA -0.319 51.792 52.037 0.123 0.000 0.685 119 A CB 1.985 21.059 19.000 0.123 0.000 1.285 119 A HN 1.016 nan 8.150 nan 0.000 0.405 120 S N 0.208 115.988 115.700 0.134 0.000 2.632 120 S HA 0.697 5.167 4.470 -0.001 0.000 0.271 120 S C -0.199 174.452 174.600 0.085 0.000 1.260 120 S CA -0.313 57.963 58.200 0.126 0.000 1.010 120 S CB 1.020 64.273 63.200 0.088 0.000 0.965 120 S HN 1.342 nan 8.310 nan 0.000 0.534 121 I N 1.385 121.954 120.570 -0.001 0.000 2.441 121 I HA 0.485 4.654 4.170 -0.001 0.000 0.295 121 I C 0.222 176.274 176.117 -0.108 0.000 0.994 121 I CA -0.193 60.992 61.300 -0.191 0.000 1.144 121 I CB 1.912 39.543 38.000 -0.614 0.000 1.314 121 I HN 0.864 nan 8.210 nan 0.000 0.445 122 S N 6.534 122.173 115.700 -0.101 0.000 2.562 122 S HA 0.412 4.882 4.470 -0.001 0.000 0.281 122 S C -0.070 174.497 174.600 -0.055 0.000 1.333 122 S CA -0.477 57.689 58.200 -0.057 0.000 1.052 122 S CB 0.143 63.316 63.200 -0.046 0.000 0.884 122 S HN 0.541 nan 8.310 nan 0.000 0.506 123 L N 5.665 126.874 121.223 -0.025 0.000 2.436 123 L HA 0.387 4.727 4.340 -0.001 0.000 0.265 123 L C -1.748 175.117 176.870 -0.009 0.000 1.168 123 L CA -1.976 52.861 54.840 -0.005 0.000 0.815 123 L CB 0.406 42.471 42.059 0.010 0.000 1.109 123 L HN 0.559 nan 8.230 nan 0.000 0.462 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -0.625 176.673 177.300 -0.005 0.000 1.231 124 P CA -0.388 62.706 63.100 -0.009 0.000 0.790 124 P CB 0.843 32.540 31.700 -0.006 0.000 0.951 128 c N 2.112 120.684 118.600 -0.046 0.000 2.657 128 c HA 0.787 5.356 4.570 -0.001 0.000 0.404 128 c C 1.554 175.584 174.090 -0.100 0.000 1.291 128 c CA 0.459 56.747 56.329 -0.068 0.000 2.218 128 c CB -0.218 42.255 42.510 -0.062 0.000 2.687 128 c HN 1.115 nan 8.230 nan 0.000 0.634 129 A N 2.660 125.386 122.820 -0.158 0.000 2.246 129 A HA 0.799 5.119 4.320 -0.001 0.000 0.291 129 A C 0.244 177.704 177.584 -0.208 0.000 1.103 129 A CA 0.014 51.937 52.037 -0.190 0.000 0.844 129 A CB 0.456 19.300 19.000 -0.261 0.000 1.136 129 A HN 1.201 nan 8.150 nan 0.000 0.500 133 G N 0.741 109.495 108.800 -0.078 0.000 2.213 133 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.236 133 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.236 133 G C 0.515 175.370 174.900 -0.075 0.000 0.991 133 G CA 0.577 45.637 45.100 -0.067 0.000 0.629 133 G HN 1.714 nan 8.290 nan 0.000 0.517 134 T N 3.080 117.574 114.554 -0.100 0.000 2.888 134 T HA 0.424 4.773 4.350 -0.001 0.000 0.301 134 T C 0.238 174.882 174.700 -0.094 0.000 1.001 134 T CA 0.289 62.328 62.100 -0.102 0.000 1.147 134 T CB 1.158 69.939 68.868 -0.144 0.000 0.931 134 T HN 0.271 nan 8.240 nan 0.000 0.541 135 Q N 2.033 121.795 119.800 -0.064 0.000 2.274 135 Q HA 0.409 4.749 4.340 -0.001 0.000 0.256 135 Q C -0.512 175.466 176.000 -0.037 0.000 0.927 135 Q CA -0.204 55.573 55.803 -0.042 0.000 0.939 135 Q CB 1.261 29.991 28.738 -0.013 0.000 1.201 135 Q HN 0.726 nan 8.270 nan 0.000 0.426 136 c N 1.860 120.440 118.600 -0.032 0.000 3.044 136 c HA 0.657 5.226 4.570 -0.001 0.000 0.315 136 c C -0.542 173.555 174.090 0.011 0.000 1.320 136 c CA -0.881 55.432 56.329 -0.025 0.000 1.582 136 c CB 1.514 43.987 42.510 -0.060 0.000 2.039 136 c HN 0.762 nan 8.230 nan 0.000 0.466 137 L N 2.116 123.354 121.223 0.025 0.000 2.325 137 L HA 0.724 5.063 4.340 -0.001 0.000 0.281 137 L C -0.868 176.019 176.870 0.027 0.000 1.004 137 L CA -0.052 54.818 54.840 0.049 0.000 0.823 137 L CB 0.435 42.547 42.059 0.087 0.000 1.236 137 L HN 0.582 nan 8.230 nan 0.000 0.415 138 I N 4.127 124.696 120.570 -0.002 0.000 2.441 138 I HA 0.654 4.824 4.170 -0.001 0.000 0.295 138 I C -0.267 175.817 176.117 -0.055 0.000 0.994 138 I CA -0.385 60.908 61.300 -0.011 0.000 1.144 138 I CB 1.998 39.993 38.000 -0.008 0.000 1.314 138 I HN 0.746 nan 8.210 nan 0.000 0.445 139 S N 3.183 118.845 115.700 -0.064 0.000 2.588 139 S HA 1.004 5.474 4.470 -0.001 0.000 0.275 139 S C -0.541 173.941 174.600 -0.197 0.000 1.130 139 S CA -0.733 57.351 58.200 -0.193 0.000 0.855 139 S CB 2.512 65.551 63.200 -0.269 0.000 1.116 139 S HN 1.139 nan 8.310 nan 0.000 0.472 140 G N -0.358 108.229 108.800 -0.355 0.000 2.316 140 G HA2 0.374 4.333 3.960 -0.001 0.000 0.296 140 G HA3 0.374 4.333 3.960 -0.001 0.000 0.296 140 G C -1.415 173.256 174.900 -0.381 0.000 1.399 140 G CA -0.827 44.093 45.100 -0.300 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.565 141 W N 1.276 122.530 121.300 -0.077 0.000 3.194 141 W HA 0.394 5.053 4.660 -0.001 0.000 0.408 141 W C 1.096 177.616 176.519 0.002 0.000 1.072 141 W CA -0.134 57.118 57.345 -0.155 0.000 1.953 141 W CB 0.793 29.967 29.460 -0.477 0.000 1.091 141 W HN 0.809 nan 8.180 nan 0.000 0.699 142 G N 1.235 110.175 108.800 0.232 0.000 2.653 142 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.265 142 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.265 142 G C 0.120 174.980 174.900 -0.066 0.000 1.237 142 G CA -0.398 44.841 45.100 0.232 0.000 0.946 142 G HN -0.036 nan 8.290 nan 0.000 0.522 143 N N -0.806 117.702 118.700 -0.320 0.000 2.356 143 N HA -0.029 4.711 4.740 -0.001 0.000 0.252 143 N C 1.502 176.827 175.510 -0.308 0.000 1.241 143 N CA 0.824 53.443 53.050 -0.719 0.000 0.861 143 N CB 0.892 39.087 38.487 -0.488 0.000 1.075 143 N HN 0.487 nan 8.380 nan 0.000 0.461 144 T N -0.637 113.746 114.554 -0.284 0.000 3.069 144 T HA 0.240 4.589 4.350 -0.001 0.000 0.252 144 T C 0.282 174.920 174.700 -0.103 0.000 1.053 144 T CA 0.091 62.105 62.100 -0.144 0.000 0.964 144 T CB 0.086 68.888 68.868 -0.109 0.000 1.005 144 T HN 0.343 nan 8.240 nan 0.000 0.532 145 K N 1.499 121.828 120.400 -0.118 0.000 2.221 145 K HA 0.455 4.774 4.320 -0.001 0.000 0.258 145 K C 0.889 177.464 176.600 -0.041 0.000 0.944 145 K CA -0.270 55.978 56.287 -0.064 0.000 0.823 145 K CB 1.859 34.327 32.500 -0.054 0.000 1.113 145 K HN 0.146 nan 8.250 nan 0.000 0.431 146 S N 0.245 115.934 115.700 -0.017 0.000 2.436 146 S HA -0.054 4.416 4.470 -0.001 0.000 0.228 146 S C 0.901 175.506 174.600 0.009 0.000 1.014 146 S CA 0.202 58.403 58.200 0.002 0.000 0.950 146 S CB 0.197 63.402 63.200 0.008 0.000 0.784 146 S HN 0.371 nan 8.310 nan 0.000 0.504 147 S N 0.168 115.870 115.700 0.004 0.000 2.659 147 S HA 0.629 5.098 4.470 -0.001 0.000 0.312 147 S C 0.144 174.749 174.600 0.009 0.000 1.114 147 S CA 0.180 58.387 58.200 0.011 0.000 1.063 147 S CB 0.512 63.718 63.200 0.011 0.000 0.996 147 S HN 1.402 nan 8.310 nan 0.000 0.478 148 G N 2.965 111.776 108.800 0.019 0.000 2.587 148 G HA2 0.006 3.966 3.960 -0.001 0.000 0.212 148 G HA3 0.006 3.966 3.960 -0.001 0.000 0.212 148 G C -0.385 174.528 174.900 0.023 0.000 1.327 148 G CA -0.210 44.905 45.100 0.024 0.000 0.898 148 G HN 1.827 nan 8.290 nan 0.000 0.551 149 T N -3.314 111.260 114.554 0.033 0.000 2.971 149 T HA 0.769 5.118 4.350 -0.001 0.000 0.304 149 T C -0.540 174.167 174.700 0.012 0.000 1.038 149 T CA 0.397 62.523 62.100 0.043 0.000 1.007 149 T CB 1.888 70.886 68.868 0.217 0.000 1.055 149 T HN 2.082 nan 8.240 nan 0.000 0.451 150 S N 1.972 117.586 115.700 -0.143 0.000 2.649 150 S HA 0.569 5.038 4.470 -0.001 0.000 0.274 150 S C -1.919 172.520 174.600 -0.268 0.000 1.176 150 S CA -0.708 57.444 58.200 -0.079 0.000 0.988 150 S CB 0.637 63.801 63.200 -0.060 0.000 1.071 150 S HN 0.657 nan 8.310 nan 0.000 0.478 151 Y N 4.856 125.176 120.300 0.033 0.000 2.331 151 Y HA 0.497 5.047 4.550 -0.001 0.000 0.338 151 Y C -1.688 174.241 175.900 0.050 0.000 0.976 151 Y CA -1.504 56.624 58.100 0.046 0.000 1.137 151 Y CB 1.361 39.847 38.460 0.044 0.000 1.172 151 Y HN 0.518 nan 8.280 nan 0.000 0.478 152 P HA 0.145 nan 4.420 nan 0.000 0.276 152 P C -0.339 177.065 177.300 0.173 0.000 1.252 152 P CA -0.262 62.909 63.100 0.118 0.000 0.802 152 P CB 1.693 33.438 31.700 0.075 0.000 1.035 153 D N -0.537 119.945 120.400 0.137 0.000 2.162 153 D HA -0.008 4.631 4.640 -0.001 0.000 0.205 153 D C 0.913 177.354 176.300 0.235 0.000 0.964 153 D CA 1.142 55.223 54.000 0.134 0.000 0.847 153 D CB 0.131 40.983 40.800 0.087 0.000 0.988 153 D HN 0.283 nan 8.370 nan 0.000 0.480 154 V N -0.658 119.387 119.914 0.218 0.000 2.975 154 V HA 0.441 4.560 4.120 -0.001 0.000 0.318 154 V C -0.031 176.117 176.094 0.089 0.000 1.077 154 V CA -1.257 61.187 62.300 0.239 0.000 1.000 154 V CB 1.833 33.721 31.823 0.108 0.000 1.066 154 V HN -0.109 nan 8.190 nan 0.000 0.452 155 L N 2.945 124.096 121.223 -0.120 0.000 2.453 155 L HA 0.412 4.752 4.340 -0.001 0.000 0.272 155 L C 0.170 176.758 176.870 -0.470 0.000 1.182 155 L CA 0.660 55.043 54.840 -0.761 0.000 0.858 155 L CB -0.066 41.508 42.059 -0.809 0.000 1.120 155 L HN 0.754 nan 8.230 nan 0.000 0.474 156 K N 3.997 124.090 120.400 -0.512 0.000 2.208 156 K HA 0.543 4.863 4.320 -0.001 0.000 0.247 156 K C -1.119 175.204 176.600 -0.463 0.000 0.953 156 K CA -0.431 55.619 56.287 -0.396 0.000 0.837 156 K CB 1.721 34.060 32.500 -0.267 0.000 1.131 156 K HN 0.606 nan 8.250 nan 0.000 0.431 157 c N 1.646 119.873 118.600 -0.623 0.000 2.707 157 c HA 0.680 5.250 4.570 -0.001 0.000 0.313 157 c C -1.064 172.664 174.090 -0.603 0.000 1.209 157 c CA -0.815 55.100 56.329 -0.689 0.000 1.635 157 c CB 1.373 43.256 42.510 -1.045 0.000 2.206 157 c HN 0.753 nan 8.230 nan 0.000 0.485 158 L N 2.693 123.778 121.223 -0.229 0.000 2.505 158 L HA 0.506 4.845 4.340 -0.001 0.000 0.266 158 L C -0.940 176.004 176.870 0.124 0.000 0.954 158 L CA -0.175 54.676 54.840 0.017 0.000 0.852 158 L CB 1.126 43.208 42.059 0.038 0.000 1.282 158 L HN 0.625 nan 8.230 nan 0.000 0.403 159 K N 4.116 124.659 120.400 0.238 0.000 2.258 159 K HA 0.840 5.160 4.320 -0.001 0.000 0.284 159 K C -0.807 175.937 176.600 0.240 0.000 1.051 159 K CA -0.250 56.156 56.287 0.200 0.000 0.923 159 K CB 1.449 34.067 32.500 0.196 0.000 1.046 159 K HN 0.717 nan 8.250 nan 0.000 0.474 160 A N 4.429 127.317 122.820 0.114 0.000 2.520 160 A HA 0.576 4.895 4.320 -0.001 0.000 0.298 160 A C -2.816 174.693 177.584 -0.124 0.000 1.051 160 A CA -1.509 50.520 52.037 -0.014 0.000 0.690 160 A CB 1.535 20.530 19.000 -0.009 0.000 1.281 160 A HN 0.427 nan 8.150 nan 0.000 0.402 161 P HA 0.518 nan 4.420 nan 0.000 0.284 161 P C -0.494 176.718 177.300 -0.147 0.000 1.258 161 P CA -0.396 62.599 63.100 -0.175 0.000 0.824 161 P CB 0.873 32.464 31.700 -0.182 0.000 1.038 162 I N 1.879 122.381 120.570 -0.114 0.000 2.588 162 I HA 0.085 4.254 4.170 -0.001 0.000 0.283 162 I C 0.783 176.870 176.117 -0.049 0.000 1.119 162 I CA -0.081 61.178 61.300 -0.070 0.000 1.419 162 I CB -0.013 37.851 38.000 -0.227 0.000 1.394 162 I HN 0.109 nan 8.210 nan 0.000 0.562 163 L N 4.676 125.912 121.223 0.021 0.000 2.352 163 L HA 0.304 4.643 4.340 -0.001 0.000 0.269 163 L C 0.685 177.570 176.870 0.025 0.000 1.034 163 L CA -0.554 54.290 54.840 0.007 0.000 0.806 163 L CB 1.486 43.559 42.059 0.024 0.000 1.244 163 L HN 0.581 nan 8.230 nan 0.000 0.447 164 S N 0.351 116.057 115.700 0.010 0.000 2.573 164 S HA -0.096 4.373 4.470 -0.001 0.000 0.297 164 S C 0.837 175.462 174.600 0.041 0.000 1.280 164 S CA -0.409 57.800 58.200 0.016 0.000 1.061 164 S CB 0.235 63.441 63.200 0.009 0.000 0.812 164 S HN 0.625 nan 8.310 nan 0.000 0.500 165 D N 3.416 123.844 120.400 0.047 0.000 2.218 165 D HA -0.051 4.588 4.640 -0.001 0.000 0.204 165 D C 1.976 178.309 176.300 0.056 0.000 0.976 165 D CA 1.164 55.204 54.000 0.066 0.000 0.853 165 D CB -0.276 40.562 40.800 0.063 0.000 0.939 165 D HN 0.533 nan 8.370 nan 0.000 0.481 166 S N -0.075 115.647 115.700 0.037 0.000 2.368 166 S HA -0.108 4.362 4.470 -0.001 0.000 0.225 166 S C 2.174 176.790 174.600 0.027 0.000 1.030 166 S CA 0.982 59.200 58.200 0.030 0.000 0.999 166 S CB -0.049 63.162 63.200 0.019 0.000 0.844 166 S HN 0.209 nan 8.310 nan 0.000 0.459 167 S N 0.372 116.086 115.700 0.024 0.000 2.368 167 S HA -0.133 4.336 4.470 -0.001 0.000 0.224 167 S C 2.146 176.760 174.600 0.022 0.000 1.029 167 S CA 0.943 59.151 58.200 0.014 0.000 0.988 167 S CB -0.682 62.525 63.200 0.011 0.000 0.838 167 S HN 0.686 nan 8.310 nan 0.000 0.462 168 c N 2.336 120.972 118.600 0.061 0.000 2.413 168 c HA -0.062 4.507 4.570 -0.001 0.000 0.277 168 c C 2.551 176.726 174.090 0.141 0.000 1.228 168 c CA 1.017 57.415 56.329 0.114 0.000 1.731 168 c CB -1.076 41.511 42.510 0.129 0.000 2.042 168 c HN 0.534 nan 8.230 nan 0.000 0.468 169 K N 0.314 120.780 120.400 0.110 0.000 2.148 169 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 169 K C 2.225 178.870 176.600 0.075 0.000 1.050 169 K CA 1.585 57.942 56.287 0.117 0.000 0.942 169 K CB -0.214 32.340 32.500 0.090 0.000 0.724 169 K HN 0.448 nan 8.250 nan 0.000 0.446 170 S N 1.045 116.763 115.700 0.029 0.000 2.368 170 S HA -0.126 4.344 4.470 -0.001 0.000 0.224 170 S C 2.115 176.677 174.600 -0.065 0.000 1.029 170 S CA 1.212 59.408 58.200 -0.007 0.000 0.988 170 S CB -0.136 63.056 63.200 -0.014 0.000 0.838 170 S HN 0.425 nan 8.310 nan 0.000 0.462 171 A N -0.025 122.710 122.820 -0.141 0.000 1.969 171 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 171 A C 0.468 177.703 177.584 -0.582 0.000 1.169 171 A CA 0.916 52.705 52.037 -0.412 0.000 0.635 171 A CB -0.308 18.341 19.000 -0.586 0.000 0.810 171 A HN 0.583 nan 8.150 nan 0.000 0.445 172 Y N -0.693 119.649 120.300 0.070 0.000 2.584 172 Y HA 0.322 4.871 4.550 -0.001 0.000 0.358 172 Y C -2.754 173.219 175.900 0.121 0.000 1.028 172 Y CA -2.557 55.625 58.100 0.136 0.000 1.148 172 Y CB 0.716 39.312 38.460 0.226 0.000 1.126 172 Y HN 0.089 nan 8.280 nan 0.000 0.658 173 P HA 0.079 nan 4.420 nan 0.000 0.263 173 P C 0.961 178.336 177.300 0.125 0.000 1.195 173 P CA 1.363 64.534 63.100 0.118 0.000 0.762 173 P CB 0.812 32.553 31.700 0.068 0.000 0.799 174 G N 2.971 111.835 108.800 0.107 0.000 2.162 174 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 174 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 174 G C 0.712 175.667 174.900 0.091 0.000 0.976 174 G CA 0.162 45.310 45.100 0.080 0.000 0.655 174 G HN 0.582 nan 8.290 nan 0.000 0.533 175 Q N -0.990 118.906 119.800 0.160 0.000 2.245 175 Q HA 0.334 4.674 4.340 -0.001 0.000 0.236 175 Q C 0.591 176.736 176.000 0.241 0.000 0.842 175 Q CA -0.157 55.747 55.803 0.169 0.000 0.945 175 Q CB 1.013 29.895 28.738 0.240 0.000 1.122 175 Q HN 0.489 nan 8.270 nan 0.000 0.506 176 I N 2.866 123.576 120.570 0.233 0.000 2.312 176 I HA 0.125 4.294 4.170 -0.001 0.000 0.291 176 I C 0.874 177.080 176.117 0.147 0.000 1.031 176 I CA 0.190 61.618 61.300 0.214 0.000 1.293 176 I CB 0.544 38.655 38.000 0.185 0.000 1.403 176 I HN 0.068 nan 8.210 nan 0.000 0.484 177 T N 1.636 116.276 114.554 0.142 0.000 2.884 177 T HA 0.231 4.581 4.350 -0.001 0.000 0.277 177 T C 1.299 176.060 174.700 0.101 0.000 0.976 177 T CA -0.162 61.999 62.100 0.101 0.000 0.956 177 T CB 1.192 70.112 68.868 0.087 0.000 1.113 177 T HN 0.568 nan 8.240 nan 0.000 0.554 178 S N 0.196 115.940 115.700 0.073 0.000 2.507 178 S HA -0.067 4.403 4.470 -0.001 0.000 0.235 178 S C 1.024 175.672 174.600 0.079 0.000 0.988 178 S CA 0.293 58.531 58.200 0.063 0.000 0.944 178 S CB -0.647 62.569 63.200 0.027 0.000 0.762 178 S HN 0.710 nan 8.310 nan 0.000 0.526 179 N N 0.843 119.605 118.700 0.103 0.000 2.251 179 N HA 0.381 5.121 4.740 -0.001 0.000 0.217 179 N C -0.461 175.176 175.510 0.213 0.000 1.124 179 N CA 0.222 53.366 53.050 0.157 0.000 0.843 179 N CB 0.286 38.892 38.487 0.198 0.000 1.024 179 N HN 0.525 nan 8.380 nan 0.000 0.501 180 M N 0.210 119.922 119.600 0.186 0.000 2.619 180 M HA 0.496 4.975 4.480 -0.001 0.000 0.297 180 M C -1.206 175.225 176.300 0.220 0.000 1.229 180 M CA -1.025 54.358 55.300 0.137 0.000 0.860 180 M CB 2.507 35.168 32.600 0.103 0.000 1.741 180 M HN -0.036 nan 8.290 nan 0.000 0.462 181 F N -1.279 118.718 119.950 0.079 0.000 2.643 181 F HA 0.839 5.366 4.527 -0.001 0.000 0.314 181 F C -1.472 174.379 175.800 0.085 0.000 1.096 181 F CA -1.256 56.783 58.000 0.066 0.000 0.953 181 F CB 0.788 39.823 39.000 0.057 0.000 1.345 181 F HN 0.480 nan 8.300 nan 0.000 0.468 182 c N 1.929 120.695 118.600 0.277 0.000 2.365 182 c HA 0.931 5.501 4.570 -0.001 0.000 0.349 182 c C 0.028 174.331 174.090 0.355 0.000 1.191 182 c CA -0.064 56.386 56.329 0.202 0.000 2.114 182 c CB 0.681 43.271 42.510 0.132 0.000 2.367 182 c HN 1.045 nan 8.230 nan 0.000 0.530 183 A N 2.229 125.237 122.820 0.314 0.000 2.530 183 A HA 0.636 4.955 4.320 -0.001 0.000 0.279 183 A C -1.535 176.102 177.584 0.089 0.000 1.109 183 A CA -0.340 51.786 52.037 0.149 0.000 0.763 183 A CB 0.283 19.298 19.000 0.024 0.000 1.257 183 A HN 0.787 nan 8.150 nan 0.000 0.424 184 Y N 2.788 123.123 120.300 0.058 0.000 2.335 184 Y HA 0.341 4.891 4.550 -0.001 0.000 0.339 184 Y C 1.274 177.192 175.900 0.031 0.000 0.987 184 Y CA -0.494 57.629 58.100 0.039 0.000 1.140 184 Y CB 1.385 39.865 38.460 0.033 0.000 1.173 184 Y HN 0.650 nan 8.280 nan 0.000 0.486 185 L N 2.217 123.518 121.223 0.130 0.000 2.201 185 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 185 L C 2.188 179.107 176.870 0.081 0.000 1.105 185 L CA 1.026 55.912 54.840 0.077 0.000 0.775 185 L CB -0.149 41.934 42.059 0.040 0.000 0.913 185 L HN 0.724 nan 8.230 nan 0.000 0.440 186 E N 1.178 121.446 120.200 0.112 0.000 2.418 186 E HA -0.015 4.335 4.350 -0.001 0.000 0.197 186 E C 0.837 177.472 176.600 0.058 0.000 1.026 186 E CA 0.778 57.221 56.400 0.071 0.000 0.862 186 E CB -0.149 29.589 29.700 0.062 0.000 0.799 186 E HN 0.313 nan 8.360 nan 0.000 0.518 187 G N 1.741 110.594 108.800 0.088 0.000 3.405 187 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.676 187 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.676 187 G C -0.714 174.209 174.900 0.039 0.000 1.039 187 G CA -0.107 45.032 45.100 0.066 0.000 0.855 187 G HN 0.216 nan 8.290 nan 0.000 0.443 188 K N 0.420 120.839 120.400 0.032 0.000 6.806 188 K HA -0.000 4.319 4.320 -0.001 0.000 0.764 188 K C -0.626 176.083 176.600 0.182 0.000 2.469 188 K CA 1.286 57.613 56.287 0.067 0.000 1.793 188 K CB -0.230 32.244 32.500 -0.043 0.000 2.301 188 K HN 1.065 nan 8.250 nan 0.000 0.246 189 D N 0.079 120.559 120.400 0.133 0.000 2.755 189 D HA 0.241 4.881 4.640 -0.001 0.000 0.277 189 D C -1.024 175.344 176.300 0.113 0.000 1.261 189 D CA 0.125 54.214 54.000 0.147 0.000 0.759 189 D CB 1.388 42.255 40.800 0.112 0.000 1.279 189 D HN 0.326 nan 8.370 nan 0.000 0.420 190 S N -0.332 115.453 115.700 0.143 0.000 2.632 190 S HA 0.734 5.203 4.470 -0.001 0.000 0.267 190 S C 0.144 174.781 174.600 0.063 0.000 1.276 190 S CA -0.466 57.800 58.200 0.110 0.000 0.998 190 S CB 1.474 64.777 63.200 0.172 0.000 0.953 190 S HN 0.665 nan 8.310 nan 0.000 0.547 191 c N 0.156 118.795 118.600 0.065 0.000 3.316 191 c HA 0.536 5.106 4.570 -0.001 0.000 0.360 191 c C -1.228 172.932 174.090 0.117 0.000 1.560 191 c CA -0.520 55.847 56.329 0.063 0.000 1.229 191 c CB 1.040 43.564 42.510 0.022 0.000 1.823 191 c HN 1.002 nan 8.230 nan 0.000 0.440 192 Q N 0.694 120.581 119.800 0.145 0.000 2.283 192 Q HA 0.411 4.751 4.340 -0.001 0.000 0.301 192 Q C 0.978 177.183 176.000 0.341 0.000 1.063 192 Q CA 2.170 58.111 55.803 0.230 0.000 0.952 192 Q CB 0.172 29.061 28.738 0.251 0.000 1.166 192 Q HN 1.502 nan 8.270 nan 0.000 0.381 193 G N 2.652 111.653 108.800 0.336 0.000 2.213 193 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 193 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 193 G C 0.491 175.634 174.900 0.406 0.000 0.992 193 G CA 0.147 45.503 45.100 0.427 0.000 0.632 193 G HN 0.624 nan 8.290 nan 0.000 0.511 194 D N 0.890 121.455 120.400 0.275 0.000 2.346 194 D HA 0.207 4.846 4.640 -0.001 0.000 0.206 194 D C 1.432 177.837 176.300 0.174 0.000 1.001 194 D CA 0.666 54.795 54.000 0.216 0.000 0.871 194 D CB 0.130 41.020 40.800 0.150 0.000 0.943 194 D HN 0.337 nan 8.370 nan 0.000 0.518 195 S N -0.613 115.193 115.700 0.176 0.000 2.561 195 S HA 0.246 4.716 4.470 -0.001 0.000 0.294 195 S C 1.568 176.196 174.600 0.047 0.000 1.294 195 S CA 1.011 59.308 58.200 0.162 0.000 1.055 195 S CB 0.767 64.150 63.200 0.305 0.000 0.819 195 S HN 0.493 nan 8.310 nan 0.000 0.503 196 G N 2.074 110.885 108.800 0.018 0.000 2.253 196 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.251 196 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.251 196 G C 0.464 175.396 174.900 0.053 0.000 0.998 196 G CA 0.164 45.251 45.100 -0.021 0.000 0.621 196 G HN 1.136 nan 8.290 nan 0.000 0.524 197 G N 0.810 109.668 108.800 0.097 0.000 2.621 197 G HA2 0.618 4.577 3.960 -0.001 0.000 0.271 197 G HA3 0.618 4.577 3.960 -0.001 0.000 0.271 197 G C -2.061 172.926 174.900 0.145 0.000 1.236 197 G CA -0.304 44.870 45.100 0.124 0.000 0.958 197 G HN 0.359 nan 8.290 nan 0.000 0.512 198 P HA 0.310 nan 4.420 nan 0.000 0.282 198 P C -0.810 176.562 177.300 0.121 0.000 1.249 198 P CA -0.363 62.841 63.100 0.172 0.000 0.806 198 P CB 1.868 33.760 31.700 0.320 0.000 0.984 199 V N 3.972 123.937 119.914 0.085 0.000 2.326 199 V HA 0.216 4.335 4.120 -0.001 0.000 0.281 199 V C 0.264 176.376 176.094 0.029 0.000 1.015 199 V CA -0.646 61.662 62.300 0.013 0.000 0.823 199 V CB 1.742 33.535 31.823 -0.050 0.000 1.009 199 V HN 0.277 nan 8.190 nan 0.000 0.436 200 V N 4.285 124.211 119.914 0.021 0.000 2.417 200 V HA 0.484 4.604 4.120 -0.001 0.000 0.291 200 V C -0.246 175.833 176.094 -0.025 0.000 1.024 200 V CA -0.308 61.977 62.300 -0.026 0.000 0.861 200 V CB 1.735 33.527 31.823 -0.052 0.000 0.985 200 V HN 0.985 nan 8.190 nan 0.000 0.436 201 c N 2.648 121.218 118.600 -0.049 0.000 2.397 201 c HA 0.505 5.074 4.570 -0.001 0.000 0.325 201 c C 0.872 174.932 174.090 -0.049 0.000 1.201 201 c CA -0.890 55.408 56.329 -0.051 0.000 1.377 201 c CB 0.500 42.959 42.510 -0.084 0.000 2.038 201 c HN 0.992 nan 8.230 nan 0.000 0.457 202 S N 1.548 117.228 115.700 -0.033 0.000 3.491 202 S HA -0.106 4.364 4.470 -0.001 0.000 0.371 202 S C 1.271 175.850 174.600 -0.034 0.000 0.980 202 S CA 1.611 59.795 58.200 -0.028 0.000 1.204 202 S CB -1.410 61.770 63.200 -0.032 0.000 0.915 202 S HN 2.406 nan 8.310 nan 0.000 0.482 203 G N -0.705 108.071 108.800 -0.040 0.000 2.148 203 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.254 203 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.254 203 G C 0.016 174.858 174.900 -0.097 0.000 0.981 203 G CA 0.883 45.946 45.100 -0.060 0.000 0.670 203 G HN 0.595 nan 8.290 nan 0.000 0.528 210 Q N 2.274 122.098 119.800 0.041 0.000 2.392 210 Q HA 0.497 4.837 4.340 -0.001 0.000 0.219 210 Q C 0.599 176.766 176.000 0.278 0.000 0.895 210 Q CA 0.807 56.657 55.803 0.078 0.000 0.929 210 Q CB 1.820 30.524 28.738 -0.057 0.000 1.077 210 Q HN 0.747 nan 8.270 nan 0.000 0.532 211 G N 0.265 109.238 108.800 0.289 0.000 2.660 211 G HA2 0.678 4.637 3.960 -0.001 0.000 0.294 211 G HA3 0.678 4.637 3.960 -0.001 0.000 0.294 211 G C -1.287 173.738 174.900 0.209 0.000 1.369 211 G CA -0.556 44.762 45.100 0.364 0.000 0.912 211 G HN 0.014 nan 8.290 nan 0.000 0.479 212 I N 0.912 121.600 120.570 0.196 0.000 2.436 212 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 212 I C 0.091 176.349 176.117 0.235 0.000 1.010 212 I CA -1.051 60.354 61.300 0.174 0.000 1.098 212 I CB 2.288 40.351 38.000 0.105 0.000 1.266 212 I HN 0.132 nan 8.210 nan 0.000 0.434 213 V N 5.159 125.237 119.914 0.274 0.000 2.584 213 V HA -0.057 4.062 4.120 -0.001 0.000 0.303 213 V C 0.850 176.978 176.094 0.056 0.000 1.035 213 V CA 0.873 63.281 62.300 0.180 0.000 1.172 213 V CB 0.781 32.716 31.823 0.187 0.000 0.896 213 V HN 0.989 nan 8.190 nan 0.000 0.486 214 S N 4.830 120.450 115.700 -0.134 0.000 3.334 214 S HA 0.369 4.839 4.470 -0.001 0.000 0.224 214 S C -0.129 174.549 174.600 0.131 0.000 0.959 214 S CA 0.074 58.351 58.200 0.127 0.000 0.815 214 S CB 0.575 63.858 63.200 0.139 0.000 0.861 214 S HN 0.886 nan 8.310 nan 0.000 0.596 215 W N -0.036 121.082 121.300 -0.304 0.000 2.923 215 W HA 0.640 5.300 4.660 -0.000 0.000 0.373 215 W C -0.481 175.838 176.519 -0.334 0.000 1.205 215 W CA -0.493 56.679 57.345 -0.287 0.000 1.180 215 W CB 0.318 29.605 29.460 -0.290 0.000 1.477 215 W HN 0.628 nan 8.180 nan 0.000 0.581 216 G N 0.163 108.988 108.800 0.041 0.000 2.356 216 G HA2 0.406 4.365 3.960 -0.001 0.000 0.294 216 G HA3 0.406 4.365 3.960 -0.001 0.000 0.294 216 G C -1.870 173.155 174.900 0.208 0.000 1.423 216 G CA -0.231 44.798 45.100 -0.118 0.000 0.806 216 G HN 0.677 nan 8.290 nan 0.000 0.527 220 c N 0.931 119.567 118.600 0.060 0.000 3.246 220 c HA 0.791 5.360 4.570 -0.001 0.000 0.204 220 c C -0.555 173.564 174.090 0.049 0.000 1.879 220 c CA -0.654 55.705 56.329 0.051 0.000 1.318 220 c CB -0.762 41.770 42.510 0.037 0.000 2.288 220 c HN 0.605 nan 8.230 nan 0.000 0.530 221 Q N 0.252 120.084 119.800 0.052 0.000 2.896 221 Q HA 0.127 4.466 4.340 -0.001 0.000 0.241 221 Q C -1.059 174.963 176.000 0.037 0.000 0.999 221 Q CA -0.355 55.472 55.803 0.040 0.000 0.912 221 Q CB 0.879 29.641 28.738 0.040 0.000 2.012 221 Q HN 0.598 nan 8.270 nan 0.000 0.489 222 K N 1.848 122.264 120.400 0.026 0.000 2.489 222 K HA 0.021 4.341 4.320 -0.001 0.000 0.278 222 K C 0.200 176.801 176.600 0.003 0.000 1.000 222 K CA 0.689 56.988 56.287 0.021 0.000 1.012 222 K CB 0.220 32.728 32.500 0.013 0.000 0.903 222 K HN 0.617 nan 8.250 nan 0.000 0.485 223 N N 2.117 120.815 118.700 -0.002 0.000 2.828 223 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 223 N C -1.263 174.188 175.510 -0.099 0.000 1.044 223 N CA 1.243 54.268 53.050 -0.042 0.000 0.851 223 N CB -0.718 37.739 38.487 -0.050 0.000 1.136 223 N HN 0.627 nan 8.380 nan 0.000 0.572 224 K N 0.359 120.727 120.400 -0.053 0.000 2.842 224 K HA 0.262 4.581 4.320 -0.001 0.000 0.176 224 K C -2.545 174.098 176.600 0.072 0.000 1.080 224 K CA -1.082 55.167 56.287 -0.063 0.000 0.954 224 K CB 2.161 34.665 32.500 0.008 0.000 1.203 224 K HN 0.043 nan 8.250 nan 0.000 0.611 225 P HA 0.057 nan 4.420 nan 0.000 0.274 225 P C 0.281 177.640 177.300 0.098 0.000 1.256 225 P CA -0.157 63.011 63.100 0.112 0.000 0.795 225 P CB 0.795 32.552 31.700 0.095 0.000 1.038 226 G N -0.193 108.624 108.800 0.029 0.000 2.503 226 G HA2 0.436 4.396 3.960 -0.001 0.000 0.257 226 G HA3 0.436 4.396 3.960 -0.001 0.000 0.257 226 G C -0.594 173.990 174.900 -0.526 0.000 1.214 226 G CA -0.390 44.550 45.100 -0.266 0.000 0.839 226 G HN 0.338 nan 8.290 nan 0.000 0.559 227 V N 1.215 120.481 119.914 -1.081 0.000 2.581 227 V HA 0.545 4.664 4.120 -0.001 0.000 0.303 227 V C -0.955 174.345 176.094 -1.322 0.000 1.041 227 V CA -0.614 60.973 62.300 -1.189 0.000 0.907 227 V CB 1.173 31.816 31.823 -1.966 0.000 0.994 227 V HN 0.648 nan 8.190 nan 0.000 0.442 228 Y N 0.239 120.106 120.300 -0.721 0.000 2.524 228 Y HA 0.476 5.026 4.550 -0.000 0.000 0.347 228 Y C 0.598 176.175 175.900 -0.539 0.000 1.005 228 Y CA -0.837 56.855 58.100 -0.680 0.000 1.025 228 Y CB 2.056 39.835 38.460 -1.136 0.000 1.275 228 Y HN 0.551 nan 8.280 nan 0.000 0.460 229 T N 2.559 117.072 114.554 -0.068 0.000 2.870 229 T HA 0.086 4.436 4.350 -0.001 0.000 0.300 229 T C -0.028 174.800 174.700 0.213 0.000 0.989 229 T CA -0.530 61.616 62.100 0.077 0.000 1.139 229 T CB 0.267 69.182 68.868 0.079 0.000 0.920 229 T HN 0.373 nan 8.240 nan 0.000 0.537 230 K N 3.730 124.346 120.400 0.359 0.000 2.183 230 K HA 0.221 4.540 4.320 -0.001 0.000 0.272 230 K C 0.970 177.827 176.600 0.427 0.000 1.113 230 K CA -0.321 56.264 56.287 0.496 0.000 0.949 230 K CB -0.015 32.728 32.500 0.405 0.000 1.365 230 K HN 0.382 nan 8.250 nan 0.000 0.420 231 V N 3.349 123.495 119.914 0.387 0.000 2.490 231 V HA -0.328 3.791 4.120 -0.001 0.000 0.250 231 V C 2.279 178.541 176.094 0.280 0.000 1.061 231 V CA 1.864 64.380 62.300 0.361 0.000 1.064 231 V CB -0.875 31.091 31.823 0.239 0.000 0.670 231 V HN 0.995 nan 8.190 nan 0.000 0.461 232 c N 0.207 118.901 118.600 0.157 0.000 2.419 232 c HA -0.058 4.512 4.570 -0.001 0.000 0.283 232 c C 2.192 176.283 174.090 0.002 0.000 1.373 232 c CA 0.472 56.840 56.329 0.065 0.000 1.781 232 c CB -1.670 40.849 42.510 0.015 0.000 1.886 232 c HN 0.565 nan 8.230 nan 0.000 0.520 233 N N 0.029 118.673 118.700 -0.093 0.000 2.515 233 N HA 0.040 4.780 4.740 -0.001 0.000 0.185 233 N C 0.577 175.766 175.510 -0.535 0.000 1.109 233 N CA 0.934 53.766 53.050 -0.363 0.000 0.903 233 N CB -0.336 37.812 38.487 -0.564 0.000 0.969 233 N HN 0.766 nan 8.380 nan 0.000 0.450 234 Y N -1.433 118.940 120.300 0.122 0.000 2.500 234 Y HA 0.261 4.810 4.550 -0.001 0.000 0.246 234 Y C 1.784 177.836 175.900 0.252 0.000 1.146 234 Y CA -0.282 57.953 58.100 0.224 0.000 1.230 234 Y CB 0.209 38.821 38.460 0.253 0.000 1.214 234 Y HN -0.207 nan 8.280 nan 0.000 0.526 235 V N -0.760 119.292 119.914 0.230 0.000 2.332 235 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 235 V C 2.137 178.303 176.094 0.120 0.000 1.055 235 V CA 2.453 64.844 62.300 0.151 0.000 1.038 235 V CB -0.664 31.206 31.823 0.079 0.000 0.651 235 V HN 0.348 nan 8.190 nan 0.000 0.450 236 S N -1.407 114.368 115.700 0.125 0.000 2.368 236 S HA -0.260 4.209 4.470 -0.001 0.000 0.225 236 S C 1.515 176.194 174.600 0.132 0.000 1.030 236 S CA 1.892 60.151 58.200 0.098 0.000 0.999 236 S CB -0.474 62.781 63.200 0.091 0.000 0.844 236 S HN 0.803 nan 8.310 nan 0.000 0.459 237 W N 2.200 123.541 121.300 0.069 0.000 2.358 237 W HA -0.020 4.640 4.660 0.000 0.000 0.303 237 W C 1.638 178.166 176.519 0.015 0.000 1.208 237 W CA 0.892 58.280 57.345 0.072 0.000 1.274 237 W CB -0.429 29.151 29.460 0.200 0.000 1.138 237 W HN 0.189 nan 8.180 nan 0.000 0.515 238 I N 0.888 121.455 120.570 -0.005 0.000 2.179 238 I HA -0.340 3.829 4.170 -0.001 0.000 0.242 238 I C 2.438 178.302 176.117 -0.422 0.000 1.088 238 I CA 1.707 62.812 61.300 -0.324 0.000 1.357 238 I CB -0.591 37.381 38.000 -0.046 0.000 1.051 238 I HN -0.065 nan 8.210 nan 0.000 0.409 239 K N 0.059 120.320 120.400 -0.232 0.000 2.057 239 K HA -0.241 4.078 4.320 -0.001 0.000 0.206 239 K C 2.178 178.619 176.600 -0.265 0.000 1.050 239 K CA 1.307 57.458 56.287 -0.226 0.000 0.935 239 K CB -0.185 32.246 32.500 -0.115 0.000 0.715 239 K HN 0.119 nan 8.250 nan 0.000 0.439 240 Q N 0.805 120.461 119.800 -0.240 0.000 2.124 240 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 240 Q C 1.763 177.563 176.000 -0.334 0.000 0.977 240 Q CA 1.983 57.653 55.803 -0.222 0.000 0.850 240 Q CB -0.382 28.273 28.738 -0.138 0.000 0.901 240 Q HN 0.185 nan 8.270 nan 0.000 0.429 241 T N 0.495 114.705 114.554 -0.572 0.000 2.737 241 T HA -0.045 4.305 4.350 -0.001 0.000 0.265 241 T C 1.741 176.074 174.700 -0.611 0.000 1.038 241 T CA 1.354 63.058 62.100 -0.660 0.000 1.144 241 T CB -0.219 67.972 68.868 -1.128 0.000 0.866 241 T HN 0.264 nan 8.240 nan 0.000 0.434 242 I N 1.299 121.391 120.570 -0.796 0.000 2.361 242 I HA -0.157 4.012 4.170 -0.001 0.000 0.251 242 I C 2.783 178.690 176.117 -0.350 0.000 1.133 242 I CA 0.925 61.674 61.300 -0.918 0.000 1.413 242 I CB -0.358 37.027 38.000 -1.025 0.000 1.073 242 I HN 0.191 nan 8.210 nan 0.000 0.424 243 A N -0.525 122.136 122.820 -0.265 0.000 2.067 243 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 243 A C 2.278 179.820 177.584 -0.071 0.000 1.158 243 A CA 1.691 53.653 52.037 -0.125 0.000 0.661 243 A CB -0.273 18.658 19.000 -0.114 0.000 0.801 243 A HN 0.379 nan 8.150 nan 0.000 0.452 244 S N -0.425 115.220 115.700 -0.092 0.000 2.539 244 S HA 0.196 4.665 4.470 -0.001 0.000 0.221 244 S C 0.435 175.045 174.600 0.017 0.000 0.987 244 S CA -0.524 57.653 58.200 -0.038 0.000 0.929 244 S CB 0.041 63.206 63.200 -0.058 0.000 0.832 244 S HN 0.601 nan 8.310 nan 0.000 0.492 245 N N 0.000 118.742 118.700 0.070 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.171 53.050 0.201 0.000 0.885 245 N CB 0.000 38.647 38.487 0.267 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667