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 2zhd_1_A 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 0.000 176.107 176.117 -0.017 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 17 V N 4.149 124.066 119.914 0.005 0.000 2.394 17 V HA 0.696 4.801 4.120 -0.025 0.000 0.282 17 V C 1.130 177.227 176.094 0.006 0.000 1.031 17 V CA 0.451 62.751 62.300 0.000 0.000 0.881 17 V CB 1.271 33.100 31.823 0.011 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.451 18 G N 3.578 112.375 108.800 -0.005 0.000 2.160 18 G HA2 -0.150 3.795 3.960 -0.025 0.000 0.251 18 G HA3 -0.150 3.795 3.960 -0.025 0.000 0.251 18 G C 0.481 175.392 174.900 0.017 0.000 1.008 18 G CA 0.331 45.426 45.100 -0.008 0.000 0.724 18 G HN 1.273 nan 8.290 nan 0.000 0.514 19 G N -0.596 108.216 108.800 0.019 0.000 2.945 19 G HA2 0.884 4.829 3.960 -0.025 0.000 0.156 19 G HA3 0.884 4.829 3.960 -0.025 0.000 0.156 19 G C -0.333 174.639 174.900 0.121 0.000 1.375 19 G CA -0.247 44.878 45.100 0.042 0.000 1.039 19 G HN 1.454 nan 8.290 nan 0.000 0.586 20 Y N -3.253 117.024 120.300 -0.038 0.000 2.609 20 Y HA 0.605 5.139 4.550 -0.026 0.000 0.336 20 Y C -0.335 175.535 175.900 -0.050 0.000 1.129 20 Y CA -1.373 56.704 58.100 -0.038 0.000 1.040 20 Y CB 0.440 38.880 38.460 -0.032 0.000 1.310 20 Y HN 0.413 nan 8.280 nan 0.000 0.460 21 T N 1.977 116.578 114.554 0.079 0.000 2.793 21 T HA 0.023 4.358 4.350 -0.025 0.000 0.289 21 T C 0.939 175.662 174.700 0.037 0.000 0.956 21 T CA 0.132 62.234 62.100 0.003 0.000 1.177 21 T CB -0.091 68.800 68.868 0.039 0.000 0.897 21 T HN 0.907 nan 8.240 nan 0.000 0.533 22 c N 2.787 121.312 118.600 -0.125 0.000 2.413 22 c HA 0.295 4.850 4.570 -0.025 0.000 0.276 22 c C 1.722 175.828 174.090 0.027 0.000 1.248 22 c CA 0.406 56.693 56.329 -0.070 0.000 1.742 22 c CB -1.685 40.710 42.510 -0.190 0.000 2.017 22 c HN 1.253 nan 8.230 nan 0.000 0.481 23 G N -0.582 108.217 108.800 -0.001 0.000 2.906 23 G HA2 0.412 4.357 3.960 -0.025 0.000 0.686 23 G HA3 0.412 4.357 3.960 -0.025 0.000 0.686 23 G C -0.461 174.436 174.900 -0.006 0.000 1.170 23 G CA -0.482 44.625 45.100 0.012 0.000 0.775 23 G HN 1.060 nan 8.290 nan 0.000 0.630 24 A N 1.684 124.510 122.820 0.011 0.000 2.566 24 A HA 0.514 4.819 4.320 -0.025 0.000 0.245 24 A C 1.399 178.987 177.584 0.006 0.000 1.056 24 A CA 1.283 53.331 52.037 0.019 0.000 0.757 24 A CB -0.552 18.467 19.000 0.030 0.000 0.979 24 A HN 2.188 nan 8.150 nan 0.000 0.508 25 N N 0.290 118.990 118.700 0.001 0.000 2.741 25 N HA -0.243 4.482 4.740 -0.025 0.000 0.251 25 N C 0.845 176.332 175.510 -0.037 0.000 1.112 25 N CA 1.272 54.314 53.050 -0.012 0.000 0.750 25 N CB -1.626 36.866 38.487 0.009 0.000 1.119 25 N HN 0.964 nan 8.380 nan 0.000 0.561 26 T N -4.001 110.522 114.554 -0.051 0.000 3.085 26 T HA 0.115 4.450 4.350 -0.025 0.000 0.263 26 T C 0.675 175.309 174.700 -0.111 0.000 1.127 26 T CA 0.714 62.784 62.100 -0.049 0.000 1.103 26 T CB 0.334 69.188 68.868 -0.023 0.000 0.921 26 T HN 0.079 nan 8.240 nan 0.000 0.510 27 V N 3.354 123.140 119.914 -0.215 0.000 2.271 27 V HA 0.302 4.407 4.120 -0.025 0.000 0.259 27 V C -1.813 173.959 176.094 -0.536 0.000 1.030 27 V CA -1.597 60.416 62.300 -0.477 0.000 0.957 27 V CB 1.060 32.568 31.823 -0.526 0.000 1.186 27 V HN 0.196 nan 8.190 nan 0.000 0.471 28 P HA -0.069 nan 4.420 nan 0.000 0.237 28 P C 0.963 178.239 177.300 -0.040 0.000 1.178 28 P CA 0.763 63.794 63.100 -0.114 0.000 0.766 28 P CB 0.002 31.702 31.700 0.000 0.000 0.876 29 Y N -1.332 118.995 120.300 0.046 0.000 2.482 29 Y HA 0.348 4.930 4.550 0.054 0.000 0.270 29 Y C 1.127 177.067 175.900 0.067 0.000 1.152 29 Y CA -0.937 57.196 58.100 0.055 0.000 1.292 29 Y CB -1.093 37.394 38.460 0.045 0.000 1.070 29 Y HN -0.150 nan 8.280 nan 0.000 0.528 30 Q N 2.875 122.575 119.800 -0.165 0.000 2.296 30 Q HA 0.413 4.738 4.340 -0.025 0.000 0.262 30 Q C -0.459 175.641 176.000 0.166 0.000 0.981 30 Q CA -0.508 55.291 55.803 -0.007 0.000 0.905 30 Q CB 1.230 29.853 28.738 -0.191 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.399 31 V N 1.151 121.197 119.914 0.219 0.000 3.019 31 V HA 0.841 4.946 4.120 -0.025 0.000 0.317 31 V C -0.609 175.652 176.094 0.279 0.000 1.094 31 V CA -0.608 61.823 62.300 0.218 0.000 1.000 31 V CB 1.938 33.828 31.823 0.112 0.000 1.060 31 V HN 0.775 nan 8.190 nan 0.000 0.443 32 S N 2.969 118.726 115.700 0.095 0.000 2.451 32 S HA 0.692 5.147 4.470 -0.025 0.000 0.301 32 S C -0.654 173.821 174.600 -0.208 0.000 1.116 32 S CA -0.765 57.402 58.200 -0.055 0.000 1.093 32 S CB 0.598 63.559 63.200 -0.399 0.000 1.017 32 S HN 0.804 nan 8.310 nan 0.000 0.482 33 L N 5.158 126.137 121.223 -0.406 0.000 2.275 33 L HA 0.536 4.861 4.340 -0.025 0.000 0.288 33 L C 0.696 177.180 176.870 -0.643 0.000 1.046 33 L CA -0.669 53.821 54.840 -0.582 0.000 0.805 33 L CB 0.896 42.413 42.059 -0.903 0.000 1.193 33 L HN 0.703 nan 8.230 nan 0.000 0.426 38 G N 0.685 109.392 108.800 -0.156 0.000 2.159 38 G HA2 -0.125 3.820 3.960 -0.025 0.000 0.256 38 G HA3 -0.125 3.820 3.960 -0.025 0.000 0.256 38 G C -0.163 174.836 174.900 0.165 0.000 0.977 38 G CA 0.924 46.029 45.100 0.008 0.000 0.652 38 G HN 2.166 nan 8.290 nan 0.000 0.531 39 Y N -3.371 116.898 120.300 -0.051 0.000 2.687 39 Y HA 0.642 5.178 4.550 -0.024 0.000 0.338 39 Y C -0.480 175.423 175.900 0.006 0.000 1.189 39 Y CA -1.479 56.599 58.100 -0.036 0.000 1.097 39 Y CB 0.096 38.533 38.460 -0.038 0.000 1.342 39 Y HN 0.511 nan 8.280 nan 0.000 0.461 40 H N 2.664 121.712 119.070 -0.036 0.000 2.848 40 H HA 0.357 4.897 4.556 -0.027 0.000 0.317 40 H C -0.073 175.267 175.328 0.021 0.000 1.046 40 H CA 0.492 56.454 56.048 -0.143 0.000 1.470 40 H CB 0.581 30.221 29.762 -0.203 0.000 1.483 40 H HN 0.674 nan 8.280 nan 0.000 0.548 41 F N 1.196 120.698 119.950 -0.747 0.000 2.880 41 F HA 0.449 4.964 4.527 -0.021 0.000 0.346 41 F C -0.622 174.900 175.800 -0.463 0.000 1.054 41 F CA -0.721 57.005 58.000 -0.457 0.000 1.151 41 F CB -0.035 38.770 39.000 -0.326 0.000 1.066 41 F HN 0.500 nan 8.300 nan 0.000 0.566 42 c N 0.289 118.160 118.600 -1.215 0.000 3.275 42 c HA 0.751 5.306 4.570 -0.025 0.000 0.340 42 c C 0.548 174.397 174.090 -0.402 0.000 1.366 42 c CA -0.512 55.431 56.329 -0.644 0.000 1.227 42 c CB 1.181 43.336 42.510 -0.593 0.000 1.512 42 c HN 0.705 nan 8.230 nan 0.000 0.461 43 G N -0.278 108.485 108.800 -0.063 0.000 2.705 43 G HA2 0.857 4.802 3.960 -0.025 0.000 0.299 43 G HA3 0.857 4.802 3.960 -0.025 0.000 0.299 43 G C -0.330 174.578 174.900 0.014 0.000 1.315 43 G CA 0.145 45.304 45.100 0.099 0.000 1.045 43 G HN 1.506 nan 8.290 nan 0.000 0.517 44 G N -1.899 106.952 108.800 0.086 0.000 2.495 44 G HA2 0.522 4.467 3.960 -0.025 0.000 0.294 44 G HA3 0.522 4.467 3.960 -0.025 0.000 0.294 44 G C -1.450 173.535 174.900 0.142 0.000 1.397 44 G CA -0.287 44.859 45.100 0.078 0.000 0.790 44 G HN 0.930 nan 8.290 nan 0.000 0.486 45 S N -0.464 115.325 115.700 0.148 0.000 2.594 45 S HA 0.476 4.931 4.470 -0.025 0.000 0.296 45 S C -0.796 173.906 174.600 0.170 0.000 1.124 45 S CA -0.486 57.833 58.200 0.199 0.000 1.011 45 S CB 1.656 64.954 63.200 0.163 0.000 1.016 45 S HN 0.779 nan 8.310 nan 0.000 0.485 46 L N 5.200 126.542 121.223 0.198 0.000 2.361 46 L HA 0.414 4.739 4.340 -0.025 0.000 0.278 46 L C 0.621 177.576 176.870 0.142 0.000 1.113 46 L CA 0.348 55.287 54.840 0.165 0.000 0.849 46 L CB 0.035 42.191 42.059 0.161 0.000 1.155 46 L HN 0.820 nan 8.230 nan 0.000 0.452 47 I N 1.039 121.692 120.570 0.138 0.000 4.139 47 I HA 0.438 4.593 4.170 -0.025 0.000 0.335 47 I C -0.142 176.039 176.117 0.106 0.000 1.327 47 I CA -0.212 61.148 61.300 0.100 0.000 1.112 47 I CB 0.004 38.055 38.000 0.084 0.000 1.058 47 I HN 0.685 nan 8.210 nan 0.000 0.396 48 N N -0.173 118.617 118.700 0.149 0.000 3.179 48 N HA 0.100 4.825 4.740 -0.025 0.000 0.250 48 N C 0.320 175.916 175.510 0.144 0.000 1.507 48 N CA -0.064 53.069 53.050 0.140 0.000 0.883 48 N CB 0.629 39.204 38.487 0.148 0.000 1.435 48 N HN -0.086 nan 8.380 nan 0.000 0.532 49 S N -1.510 114.258 115.700 0.114 0.000 2.547 49 S HA -0.092 4.363 4.470 -0.025 0.000 0.235 49 S C 0.604 175.238 174.600 0.057 0.000 0.980 49 S CA 0.990 59.238 58.200 0.079 0.000 0.941 49 S CB -0.499 62.736 63.200 0.060 0.000 0.763 49 S HN 0.629 nan 8.310 nan 0.000 0.532 50 Q N -1.312 118.540 119.800 0.088 0.000 2.140 50 Q HA 0.297 4.622 4.340 -0.025 0.000 0.227 50 Q C -1.248 174.605 176.000 -0.244 0.000 0.798 50 Q CA -0.216 55.545 55.803 -0.071 0.000 0.987 50 Q CB 0.731 29.427 28.738 -0.071 0.000 1.161 50 Q HN 0.618 nan 8.270 nan 0.000 0.480 51 W N 0.248 121.558 121.300 0.016 0.000 3.022 51 W HA 0.558 5.203 4.660 -0.024 0.000 0.335 51 W C -0.912 175.624 176.519 0.028 0.000 1.133 51 W CA -0.621 56.733 57.345 0.015 0.000 1.219 51 W CB 1.514 30.975 29.460 0.001 0.000 1.409 51 W HN -0.354 nan 8.180 nan 0.000 0.507 52 V N 3.301 123.378 119.914 0.271 0.000 2.680 52 V HA 0.552 4.657 4.120 -0.025 0.000 0.309 52 V C -0.640 175.571 176.094 0.196 0.000 1.052 52 V CA -1.116 61.294 62.300 0.183 0.000 0.908 52 V CB 1.890 33.775 31.823 0.103 0.000 1.001 52 V HN 0.278 nan 8.190 nan 0.000 0.431 53 V N 3.454 123.461 119.914 0.155 0.000 2.427 53 V HA 0.709 4.814 4.120 -0.025 0.000 0.286 53 V C 0.196 176.348 176.094 0.096 0.000 1.034 53 V CA 0.210 62.594 62.300 0.139 0.000 0.893 53 V CB 1.628 33.525 31.823 0.123 0.000 0.982 53 V HN 0.968 nan 8.190 nan 0.000 0.452 54 S N 2.795 118.539 115.700 0.073 0.000 2.903 54 S HA 0.899 5.354 4.470 -0.025 0.000 0.314 54 S C -0.664 173.919 174.600 -0.028 0.000 1.177 54 S CA 0.072 58.281 58.200 0.015 0.000 0.859 54 S CB 1.780 64.974 63.200 -0.009 0.000 1.265 54 S HN 1.064 nan 8.310 nan 0.000 0.584 55 A N 0.475 123.232 122.820 -0.105 0.000 2.312 55 A HA 0.773 5.078 4.320 -0.025 0.000 0.326 55 A C 1.064 178.508 177.584 -0.234 0.000 1.172 55 A CA 0.087 52.015 52.037 -0.182 0.000 0.821 55 A CB 0.672 19.504 19.000 -0.280 0.000 1.166 55 A HN 1.268 nan 8.150 nan 0.000 0.493 56 A N 1.186 123.820 122.820 -0.310 0.000 1.908 56 A HA -0.194 4.111 4.320 -0.025 0.000 0.218 56 A C 1.749 179.059 177.584 -0.456 0.000 1.181 56 A CA 1.908 53.633 52.037 -0.520 0.000 0.627 56 A CB -1.078 17.269 19.000 -1.088 0.000 0.818 56 A HN 1.118 nan 8.150 nan 0.000 0.445 57 H N -2.074 116.814 119.070 -0.302 0.000 2.567 57 H HA 0.000 4.542 4.556 -0.024 0.000 0.276 57 H C 1.259 176.631 175.328 0.073 0.000 1.016 57 H CA 1.142 57.181 56.048 -0.014 0.000 1.186 57 H CB -0.608 29.228 29.762 0.122 0.000 1.351 57 H HN 0.414 nan 8.280 nan 0.000 0.605 58 c N 0.758 119.244 118.600 -0.190 0.000 2.626 58 c HA 0.084 4.639 4.570 -0.025 0.000 0.266 58 c C 0.973 175.155 174.090 0.155 0.000 1.317 58 c CA -0.647 55.688 56.329 0.010 0.000 1.716 58 c CB -2.065 40.389 42.510 -0.093 0.000 1.819 58 c HN 0.588 nan 8.230 nan 0.000 0.578 59 Y N 3.973 124.272 120.300 -0.001 0.000 2.712 59 Y HA 0.266 4.799 4.550 -0.028 0.000 0.333 59 Y C 0.546 176.444 175.900 -0.003 0.000 1.225 59 Y CA 0.864 58.970 58.100 0.011 0.000 1.499 59 Y CB 0.140 38.592 38.460 -0.013 0.000 1.288 59 Y HN 0.480 nan 8.280 nan 0.000 0.575 60 K N 2.084 121.870 120.400 -1.023 0.000 2.658 60 K HA 0.557 4.862 4.320 -0.025 0.000 0.293 60 K C -1.436 174.613 176.600 -0.917 0.000 1.026 60 K CA -0.863 54.856 56.287 -0.947 0.000 0.871 60 K CB 0.636 32.782 32.500 -0.590 0.000 1.524 60 K HN 0.514 nan 8.250 nan 0.000 0.400 61 S N -0.634 114.741 115.700 -0.542 0.000 2.681 61 S HA 0.582 5.037 4.470 -0.025 0.000 0.270 61 S C 0.845 175.298 174.600 -0.245 0.000 1.209 61 S CA -0.164 57.850 58.200 -0.310 0.000 0.988 61 S CB 0.753 63.865 63.200 -0.147 0.000 1.006 61 S HN 1.514 nan 8.310 nan 0.000 0.558 62 G N 0.066 108.772 108.800 -0.156 0.000 2.246 62 G HA2 -0.228 3.717 3.960 -0.025 0.000 0.273 62 G HA3 -0.228 3.717 3.960 -0.025 0.000 0.273 62 G C -0.158 174.663 174.900 -0.130 0.000 1.055 62 G CA -0.107 44.916 45.100 -0.129 0.000 0.851 62 G HN 0.686 nan 8.290 nan 0.000 0.500 63 I N 0.318 120.824 120.570 -0.106 0.000 2.471 63 I HA 0.198 4.353 4.170 -0.025 0.000 0.286 63 I C 0.789 176.872 176.117 -0.057 0.000 1.079 63 I CA 0.035 61.310 61.300 -0.041 0.000 1.398 63 I CB 1.258 39.262 38.000 0.006 0.000 1.403 63 I HN 0.300 nan 8.210 nan 0.000 0.530 64 Q N 6.030 125.786 119.800 -0.074 0.000 2.293 64 Q HA 0.424 4.749 4.340 -0.025 0.000 0.261 64 Q C -1.350 174.574 176.000 -0.127 0.000 0.960 64 Q CA -0.724 55.014 55.803 -0.107 0.000 0.882 64 Q CB 1.921 30.563 28.738 -0.160 0.000 1.275 64 Q HN 0.486 nan 8.270 nan 0.000 0.445 65 V N 5.157 125.018 119.914 -0.088 0.000 2.432 65 V HA 0.378 4.483 4.120 -0.025 0.000 0.275 65 V C -0.156 175.913 176.094 -0.042 0.000 1.043 65 V CA -0.336 61.920 62.300 -0.072 0.000 0.925 65 V CB 1.059 32.862 31.823 -0.033 0.000 0.985 65 V HN 0.727 nan 8.190 nan 0.000 0.466 66 R N 5.209 125.666 120.500 -0.071 0.000 2.288 66 R HA 0.633 4.958 4.340 -0.025 0.000 0.326 66 R C -1.162 175.188 176.300 0.084 0.000 0.959 66 R CA -0.601 55.514 56.100 0.025 0.000 0.834 66 R CB 1.233 31.424 30.300 -0.182 0.000 1.157 66 R HN 0.507 nan 8.270 nan 0.000 0.470 70 E N 0.562 120.866 120.200 0.172 0.000 2.331 70 E HA 0.342 4.677 4.350 -0.025 0.000 0.272 70 E C 0.094 176.891 176.600 0.327 0.000 1.036 70 E CA -0.089 56.433 56.400 0.204 0.000 0.864 70 E CB 2.487 32.239 29.700 0.085 0.000 1.035 70 E HN 0.226 nan 8.360 nan 0.000 0.408 71 D N 1.013 121.569 120.400 0.260 0.000 3.061 71 D HA -0.062 4.563 4.640 -0.025 0.000 0.243 71 D C 0.001 176.499 176.300 0.330 0.000 1.572 71 D CA -0.102 54.071 54.000 0.289 0.000 1.269 71 D CB 0.254 41.140 40.800 0.142 0.000 1.023 71 D HN 0.223 nan 8.370 nan 0.000 0.280 72 N N 1.199 120.004 118.700 0.175 0.000 2.399 72 N HA 0.043 4.768 4.740 -0.025 0.000 0.259 72 N C 1.059 176.586 175.510 0.029 0.000 1.160 72 N CA 0.001 53.125 53.050 0.124 0.000 0.946 72 N CB 0.358 38.893 38.487 0.080 0.000 1.156 72 N HN 0.412 nan 8.380 nan 0.000 0.489 73 I N 0.153 120.665 120.570 -0.097 0.000 3.176 73 I HA 0.032 4.187 4.170 -0.025 0.000 0.275 73 I C 0.478 176.516 176.117 -0.132 0.000 1.298 73 I CA 0.560 61.691 61.300 -0.282 0.000 1.445 73 I CB -0.092 37.488 38.000 -0.700 0.000 1.075 73 I HN 0.211 nan 8.210 nan 0.000 0.482 74 N N 0.741 119.412 118.700 -0.047 0.000 2.184 74 N HA 0.262 4.987 4.740 -0.025 0.000 0.206 74 N C -0.280 175.240 175.510 0.016 0.000 1.151 74 N CA 0.256 53.298 53.050 -0.013 0.000 0.878 74 N CB 1.922 40.410 38.487 0.002 0.000 1.014 74 N HN 0.174 nan 8.380 nan 0.000 0.512 75 V N 1.302 121.232 119.914 0.026 0.000 2.709 75 V HA 0.314 4.419 4.120 -0.025 0.000 0.308 75 V C 0.031 176.152 176.094 0.046 0.000 1.062 75 V CA -0.891 61.430 62.300 0.035 0.000 0.901 75 V CB 2.804 34.647 31.823 0.032 0.000 1.003 75 V HN -0.258 nan 8.190 nan 0.000 0.425 76 V N 4.336 124.275 119.914 0.042 0.000 2.415 76 V HA 0.179 4.284 4.120 -0.025 0.000 0.267 76 V C 0.932 177.028 176.094 0.004 0.000 1.042 76 V CA 0.266 62.578 62.300 0.020 0.000 1.000 76 V CB 0.340 32.158 31.823 -0.009 0.000 1.015 76 V HN 1.042 nan 8.190 nan 0.000 0.478 77 E N 3.424 123.626 120.200 0.005 0.000 2.473 77 E HA 0.436 4.771 4.350 -0.025 0.000 0.204 77 E C 0.920 177.515 176.600 -0.009 0.000 0.994 77 E CA 0.414 56.817 56.400 0.005 0.000 0.945 77 E CB 0.973 30.686 29.700 0.022 0.000 0.990 77 E HN 0.946 nan 8.360 nan 0.000 0.493 78 G N 1.589 110.371 108.800 -0.030 0.000 2.674 78 G HA2 -0.159 3.786 3.960 -0.025 0.000 0.686 78 G HA3 -0.159 3.786 3.960 -0.025 0.000 0.686 78 G C -0.104 174.778 174.900 -0.031 0.000 1.195 78 G CA -0.455 44.622 45.100 -0.038 0.000 0.776 78 G HN 0.056 nan 8.290 nan 0.000 0.654 79 N N -1.528 117.147 118.700 -0.042 0.000 2.984 79 N HA -0.145 4.580 4.740 -0.025 0.000 0.227 79 N C 0.440 175.929 175.510 -0.035 0.000 0.903 79 N CA 2.031 55.064 53.050 -0.027 0.000 0.995 79 N CB -0.882 37.605 38.487 -0.001 0.000 1.065 79 N HN 0.947 nan 8.380 nan 0.000 0.585 80 E N 1.261 121.414 120.200 -0.079 0.000 2.383 80 E HA 0.270 4.605 4.350 -0.025 0.000 0.264 80 E C 0.174 176.672 176.600 -0.170 0.000 1.050 80 E CA 0.485 56.821 56.400 -0.107 0.000 0.896 80 E CB 0.538 30.089 29.700 -0.249 0.000 0.982 80 E HN 0.149 nan 8.360 nan 0.000 0.424 81 Q N 1.916 121.682 119.800 -0.056 0.000 2.310 81 Q HA 0.355 4.680 4.340 -0.025 0.000 0.270 81 Q C -1.204 174.894 176.000 0.164 0.000 1.025 81 Q CA -0.661 55.114 55.803 -0.047 0.000 0.772 81 Q CB 1.228 29.968 28.738 0.003 0.000 1.253 81 Q HN 0.369 nan 8.270 nan 0.000 0.450 82 F N 3.347 123.278 119.950 -0.031 0.000 2.391 82 F HA 0.510 5.021 4.527 -0.027 0.000 0.359 82 F C 0.103 175.879 175.800 -0.039 0.000 1.122 82 F CA -1.216 56.760 58.000 -0.040 0.000 1.120 82 F CB 0.409 39.384 39.000 -0.043 0.000 1.142 82 F HN 0.339 nan 8.300 nan 0.000 0.483 83 I N 2.054 122.704 120.570 0.134 0.000 2.499 83 I HA 0.238 4.393 4.170 -0.025 0.000 0.288 83 I C -0.132 175.985 176.117 -0.000 0.000 1.048 83 I CA -0.574 60.754 61.300 0.046 0.000 1.062 83 I CB 2.068 40.078 38.000 0.017 0.000 1.238 83 I HN 0.327 nan 8.210 nan 0.000 0.426 84 S N 3.819 119.511 115.700 -0.014 0.000 2.572 84 S HA 0.433 4.888 4.470 -0.025 0.000 0.279 84 S C 0.376 174.941 174.600 -0.057 0.000 1.341 84 S CA -0.657 57.520 58.200 -0.038 0.000 1.043 84 S CB 1.111 64.290 63.200 -0.035 0.000 0.887 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 2.027 124.809 122.820 -0.063 0.000 2.440 85 A HA 0.409 4.714 4.320 -0.025 0.000 0.251 85 A C 1.171 178.708 177.584 -0.079 0.000 1.089 85 A CA -0.248 51.742 52.037 -0.079 0.000 0.779 85 A CB 0.128 19.094 19.000 -0.057 0.000 1.022 85 A HN 0.923 nan 8.150 nan 0.000 0.492 86 S N 1.093 116.725 115.700 -0.114 0.000 2.502 86 S HA 0.259 4.714 4.470 -0.025 0.000 0.215 86 S C 0.398 174.954 174.600 -0.073 0.000 1.009 86 S CA 0.088 58.232 58.200 -0.093 0.000 0.908 86 S CB 0.026 63.158 63.200 -0.114 0.000 0.801 86 S HN 0.660 nan 8.310 nan 0.000 0.505 87 K N 0.828 121.175 120.400 -0.089 0.000 2.525 87 K HA 0.534 4.839 4.320 -0.025 0.000 0.254 87 K C -1.673 174.942 176.600 0.025 0.000 0.934 87 K CA -0.338 55.934 56.287 -0.026 0.000 0.802 87 K CB 2.328 34.802 32.500 -0.043 0.000 1.295 87 K HN 0.008 nan 8.250 nan 0.000 0.433 88 S N 2.739 118.514 115.700 0.125 0.000 2.707 88 S HA 0.478 4.933 4.470 -0.025 0.000 0.312 88 S C -0.436 174.287 174.600 0.205 0.000 1.116 88 S CA -0.664 57.660 58.200 0.206 0.000 1.078 88 S CB 0.410 63.799 63.200 0.315 0.000 0.997 88 S HN 0.410 nan 8.310 nan 0.000 0.477 89 I N 3.270 123.965 120.570 0.209 0.000 2.371 89 I HA 0.301 4.456 4.170 -0.025 0.000 0.282 89 I C -0.364 175.892 176.117 0.231 0.000 1.031 89 I CA -0.772 60.644 61.300 0.194 0.000 1.180 89 I CB 1.254 39.383 38.000 0.214 0.000 1.336 89 I HN 0.251 nan 8.210 nan 0.000 0.467 90 V N 5.617 125.596 119.914 0.108 0.000 2.614 90 V HA 0.038 4.143 4.120 -0.025 0.000 0.291 90 V C 0.824 177.020 176.094 0.169 0.000 1.049 90 V CA -0.381 61.960 62.300 0.068 0.000 1.038 90 V CB 0.813 32.574 31.823 -0.104 0.000 0.980 90 V HN 0.602 nan 8.190 nan 0.000 0.481 91 H N 6.864 125.937 119.070 0.005 0.000 3.167 91 H HA -0.024 4.517 4.556 -0.026 0.000 0.306 91 H C -1.651 173.687 175.328 0.017 0.000 0.965 91 H CA -0.713 55.245 56.048 -0.150 0.000 1.408 91 H CB 1.305 30.791 29.762 -0.461 0.000 1.406 91 H HN 0.435 nan 8.280 nan 0.000 0.576 92 P HA -0.091 nan 4.420 nan 0.000 0.221 92 P C 0.702 178.030 177.300 0.046 0.000 1.145 92 P CA 1.187 64.269 63.100 -0.029 0.000 0.795 92 P CB 0.396 32.062 31.700 -0.058 0.000 0.775 93 S N -2.702 113.079 115.700 0.136 0.000 2.572 93 S HA 0.082 4.537 4.470 -0.025 0.000 0.228 93 S C 0.217 174.943 174.600 0.209 0.000 0.963 93 S CA -0.566 57.749 58.200 0.193 0.000 0.939 93 S CB -0.890 62.450 63.200 0.232 0.000 0.804 93 S HN 0.210 nan 8.310 nan 0.000 0.480 94 Y N 3.465 123.824 120.300 0.098 0.000 2.610 94 Y HA 0.114 4.650 4.550 -0.023 0.000 0.332 94 Y C 0.278 176.182 175.900 0.006 0.000 1.201 94 Y CA 0.137 58.254 58.100 0.028 0.000 1.465 94 Y CB 0.346 38.820 38.460 0.023 0.000 1.283 94 Y HN 0.084 nan 8.280 nan 0.000 0.563 95 N N 3.719 122.035 118.700 -0.640 0.000 2.442 95 N HA 0.054 4.779 4.740 -0.025 0.000 0.274 95 N C -0.040 174.907 175.510 -0.937 0.000 1.002 95 N CA 0.090 52.762 53.050 -0.630 0.000 0.910 95 N CB 1.668 39.975 38.487 -0.300 0.000 1.244 95 N HN 0.817 nan 8.380 nan 0.000 0.492 96 S N 2.858 118.063 115.700 -0.825 0.000 2.561 96 S HA 0.023 4.478 4.470 -0.025 0.000 0.225 96 S C 0.904 175.329 174.600 -0.291 0.000 0.977 96 S CA 0.332 58.210 58.200 -0.536 0.000 0.926 96 S CB 0.057 63.141 63.200 -0.193 0.000 0.769 96 S HN 0.532 nan 8.310 nan 0.000 0.533 97 N N 1.888 120.415 118.700 -0.289 0.000 2.387 97 N HA 0.013 4.738 4.740 -0.025 0.000 0.176 97 N C 1.683 177.017 175.510 -0.293 0.000 1.022 97 N CA 1.798 54.706 53.050 -0.237 0.000 0.883 97 N CB -0.472 37.906 38.487 -0.183 0.000 1.019 97 N HN 0.754 nan 8.380 nan 0.000 0.435 98 T N -1.202 113.175 114.554 -0.295 0.000 3.037 98 T HA 0.281 4.616 4.350 -0.025 0.000 0.251 98 T C 1.015 175.511 174.700 -0.340 0.000 1.079 98 T CA -0.155 61.758 62.100 -0.311 0.000 1.067 98 T CB 0.284 69.033 68.868 -0.198 0.000 0.948 98 T HN 0.096 nan 8.240 nan 0.000 0.496 99 L N 0.257 121.319 121.223 -0.269 0.000 4.496 99 L HA -0.164 4.161 4.340 -0.025 0.000 0.419 99 L C 0.099 177.009 176.870 0.066 0.000 1.139 99 L CA 0.040 54.841 54.840 -0.065 0.000 0.975 99 L CB -2.241 39.732 42.059 -0.143 0.000 2.099 99 L HN 0.419 nan 8.230 nan 0.000 0.818 100 N N 2.159 120.853 118.700 -0.011 0.000 2.454 100 N HA 0.078 4.803 4.740 -0.025 0.000 0.260 100 N C 0.836 176.397 175.510 0.085 0.000 1.218 100 N CA 0.796 53.872 53.050 0.042 0.000 0.904 100 N CB 0.281 38.768 38.487 -0.001 0.000 1.065 100 N HN 0.238 nan 8.380 nan 0.000 0.462 101 N N 0.982 119.723 118.700 0.068 0.000 2.758 101 N HA -0.220 4.505 4.740 -0.025 0.000 0.248 101 N C -1.289 174.193 175.510 -0.047 0.000 1.076 101 N CA 0.458 53.454 53.050 -0.091 0.000 0.696 101 N CB -1.166 37.222 38.487 -0.165 0.000 0.979 101 N HN 0.655 nan 8.380 nan 0.000 0.550 102 D N 1.339 121.762 120.400 0.037 0.000 2.498 102 D HA 0.405 5.030 4.640 -0.025 0.000 0.229 102 D C 0.071 176.271 176.300 -0.166 0.000 1.188 102 D CA 0.186 54.206 54.000 0.034 0.000 1.028 102 D CB -0.234 40.690 40.800 0.207 0.000 1.087 102 D HN 0.495 nan 8.370 nan 0.000 0.510 103 I N 2.118 122.523 120.570 -0.275 0.000 2.775 103 I HA 0.405 4.560 4.170 -0.025 0.000 0.295 103 I C -1.870 174.191 176.117 -0.092 0.000 1.287 103 I CA -0.869 60.285 61.300 -0.242 0.000 1.029 103 I CB 1.766 39.475 38.000 -0.485 0.000 1.282 103 I HN 0.154 nan 8.210 nan 0.000 0.426 104 M N 7.829 127.453 119.600 0.040 0.000 2.378 104 M HA 0.532 4.997 4.480 -0.025 0.000 0.289 104 M C -2.249 174.192 176.300 0.234 0.000 1.136 104 M CA -0.615 54.779 55.300 0.157 0.000 0.917 104 M CB 2.145 34.791 32.600 0.077 0.000 1.669 104 M HN 0.533 nan 8.290 nan 0.000 0.461 105 L N 5.477 126.889 121.223 0.315 0.000 2.282 105 L HA 0.586 4.911 4.340 -0.025 0.000 0.288 105 L C -0.995 176.080 176.870 0.342 0.000 1.033 105 L CA -0.464 54.577 54.840 0.336 0.000 0.807 105 L CB 1.698 43.921 42.059 0.273 0.000 1.209 105 L HN 0.675 nan 8.230 nan 0.000 0.423 106 I N 3.773 124.515 120.570 0.286 0.000 2.406 106 I HA 0.323 4.478 4.170 -0.025 0.000 0.290 106 I C -0.141 175.892 176.117 -0.141 0.000 0.999 106 I CA -0.555 60.801 61.300 0.094 0.000 1.124 106 I CB 1.805 39.833 38.000 0.048 0.000 1.289 106 I HN 0.493 nan 8.210 nan 0.000 0.441 107 K N 6.713 126.816 120.400 -0.496 0.000 2.156 107 K HA 0.546 4.851 4.320 -0.025 0.000 0.271 107 K C -0.879 175.427 176.600 -0.490 0.000 0.995 107 K CA -0.640 55.043 56.287 -1.005 0.000 0.890 107 K CB 1.102 32.819 32.500 -1.304 0.000 1.073 107 K HN 0.532 nan 8.250 nan 0.000 0.454 108 L N 4.417 125.376 121.223 -0.439 0.000 2.349 108 L HA 0.138 4.463 4.340 -0.025 0.000 0.275 108 L C 1.610 178.359 176.870 -0.201 0.000 1.115 108 L CA -0.060 54.639 54.840 -0.234 0.000 0.820 108 L CB 0.949 42.912 42.059 -0.160 0.000 1.135 108 L HN 0.754 nan 8.230 nan 0.000 0.445 109 K N 1.372 121.694 120.400 -0.130 0.000 2.103 109 K HA -0.088 4.217 4.320 -0.025 0.000 0.207 109 K C 0.181 176.733 176.600 -0.080 0.000 1.048 109 K CA 1.037 57.266 56.287 -0.097 0.000 0.930 109 K CB 0.279 32.741 32.500 -0.063 0.000 0.716 109 K HN 0.717 nan 8.250 nan 0.000 0.444 110 S N -0.660 114.999 115.700 -0.068 0.000 2.599 110 S HA 0.613 5.068 4.470 -0.025 0.000 0.287 110 S C -1.018 173.552 174.600 -0.049 0.000 1.105 110 S CA -0.948 57.222 58.200 -0.050 0.000 0.899 110 S CB 1.904 65.086 63.200 -0.029 0.000 1.100 110 S HN 0.307 nan 8.310 nan 0.000 0.482 111 A N 1.136 123.936 122.820 -0.033 0.000 2.445 111 A HA 0.635 4.940 4.320 -0.025 0.000 0.242 111 A C 0.621 178.201 177.584 -0.006 0.000 1.075 111 A CA -0.106 51.920 52.037 -0.019 0.000 0.777 111 A CB -0.405 18.596 19.000 0.002 0.000 1.013 111 A HN 1.217 nan 8.150 nan 0.000 0.493 112 A N 1.635 124.458 122.820 0.005 0.000 2.366 112 A HA 0.511 4.816 4.320 -0.025 0.000 0.249 112 A C 0.752 178.347 177.584 0.019 0.000 1.084 112 A CA 0.336 52.382 52.037 0.016 0.000 0.794 112 A CB 0.140 19.159 19.000 0.031 0.000 1.034 112 A HN 1.340 nan 8.150 nan 0.000 0.491 113 S N 0.912 116.621 115.700 0.015 0.000 2.430 113 S HA 0.434 4.889 4.470 -0.025 0.000 0.289 113 S C -0.448 174.165 174.600 0.022 0.000 1.143 113 S CA -0.588 57.620 58.200 0.014 0.000 1.067 113 S CB -0.534 62.669 63.200 0.005 0.000 0.964 113 S HN 0.500 nan 8.310 nan 0.000 0.485 114 L N 6.055 127.295 121.223 0.028 0.000 2.360 114 L HA 0.479 4.804 4.340 -0.025 0.000 0.276 114 L C 0.368 177.256 176.870 0.030 0.000 1.121 114 L CA 0.564 55.426 54.840 0.036 0.000 0.845 114 L CB 0.472 42.556 42.059 0.041 0.000 1.143 114 L HN 0.940 nan 8.230 nan 0.000 0.452 115 N N -0.676 118.044 118.700 0.033 0.000 3.439 115 N HA 0.259 4.984 4.740 -0.025 0.000 0.313 115 N C 0.332 175.861 175.510 0.032 0.000 1.598 115 N CA -0.120 52.946 53.050 0.027 0.000 0.830 115 N CB 0.276 38.775 38.487 0.018 0.000 1.849 115 N HN 0.172 nan 8.380 nan 0.000 0.598 116 S N -1.124 114.592 115.700 0.026 0.000 2.453 116 S HA 0.010 4.465 4.470 -0.025 0.000 0.231 116 S C 1.132 175.748 174.600 0.028 0.000 1.005 116 S CA 0.495 58.712 58.200 0.028 0.000 0.949 116 S CB -0.382 62.831 63.200 0.022 0.000 0.774 116 S HN 0.548 nan 8.310 nan 0.000 0.510 117 R N 0.053 120.568 120.500 0.025 0.000 2.334 117 R HA 0.360 4.685 4.340 -0.025 0.000 0.212 117 R C -0.804 175.515 176.300 0.031 0.000 0.897 117 R CA 0.110 56.223 56.100 0.023 0.000 1.056 117 R CB 0.868 31.179 30.300 0.020 0.000 1.046 117 R HN 0.258 nan 8.270 nan 0.000 0.513 118 V N 1.116 121.054 119.914 0.040 0.000 2.445 118 V HA 0.560 4.665 4.120 -0.025 0.000 0.283 118 V C -0.859 175.276 176.094 0.067 0.000 1.014 118 V CA -0.770 61.563 62.300 0.055 0.000 0.852 118 V CB 1.380 33.233 31.823 0.049 0.000 1.021 118 V HN 0.159 nan 8.190 nan 0.000 0.435 119 A N 3.267 126.143 122.820 0.093 0.000 2.498 119 A HA 0.943 5.248 4.320 -0.025 0.000 0.298 119 A C -0.045 177.633 177.584 0.157 0.000 1.075 119 A CA -0.395 51.709 52.037 0.112 0.000 0.714 119 A CB 2.035 21.103 19.000 0.113 0.000 1.299 119 A HN 0.958 nan 8.150 nan 0.000 0.407 120 S N 0.480 116.255 115.700 0.125 0.000 2.610 120 S HA 0.658 5.113 4.470 -0.025 0.000 0.273 120 S C -0.219 174.435 174.600 0.089 0.000 1.274 120 S CA -0.328 57.943 58.200 0.118 0.000 1.023 120 S CB 0.953 64.205 63.200 0.087 0.000 0.962 120 S HN 1.140 nan 8.310 nan 0.000 0.523 121 I N 1.495 122.075 120.570 0.018 0.000 2.460 121 I HA 0.436 4.591 4.170 -0.025 0.000 0.298 121 I C 0.029 176.091 176.117 -0.091 0.000 0.989 121 I CA -0.119 61.094 61.300 -0.144 0.000 1.173 121 I CB 1.805 39.491 38.000 -0.523 0.000 1.338 121 I HN 0.791 nan 8.210 nan 0.000 0.456 122 S N 6.682 122.331 115.700 -0.085 0.000 2.562 122 S HA 0.368 4.823 4.470 -0.025 0.000 0.281 122 S C -0.055 174.514 174.600 -0.051 0.000 1.333 122 S CA -0.452 57.718 58.200 -0.050 0.000 1.052 122 S CB 0.151 63.327 63.200 -0.041 0.000 0.884 122 S HN 0.456 nan 8.310 nan 0.000 0.506 123 L N 4.911 126.121 121.223 -0.021 0.000 2.439 123 L HA 0.307 4.632 4.340 -0.025 0.000 0.269 123 L C -1.747 175.119 176.870 -0.006 0.000 1.179 123 L CA -1.755 53.084 54.840 -0.002 0.000 0.828 123 L CB 0.048 42.116 42.059 0.015 0.000 1.106 123 L HN 0.398 nan 8.230 nan 0.000 0.467 124 P HA 0.153 nan 4.420 nan 0.000 0.277 124 P C -0.545 176.753 177.300 -0.004 0.000 1.240 124 P CA -0.418 62.677 63.100 -0.010 0.000 0.798 124 P CB 0.878 32.572 31.700 -0.010 0.000 0.979 128 c N 2.029 120.603 118.600 -0.044 0.000 2.676 128 c HA 0.713 5.268 4.570 -0.025 0.000 0.416 128 c C 1.529 175.556 174.090 -0.105 0.000 1.299 128 c CA 0.259 56.545 56.329 -0.071 0.000 2.048 128 c CB -0.588 41.886 42.510 -0.061 0.000 2.713 128 c HN 1.068 nan 8.230 nan 0.000 0.624 129 A N 3.246 125.964 122.820 -0.169 0.000 2.287 129 A HA 0.664 4.969 4.320 -0.025 0.000 0.273 129 A C 0.358 177.835 177.584 -0.178 0.000 1.091 129 A CA -0.207 51.722 52.037 -0.179 0.000 0.817 129 A CB 0.290 19.149 19.000 -0.235 0.000 1.069 129 A HN 0.943 nan 8.150 nan 0.000 0.492 133 G N 0.644 109.408 108.800 -0.060 0.000 2.299 133 G HA2 -0.118 3.827 3.960 -0.025 0.000 0.237 133 G HA3 -0.118 3.827 3.960 -0.025 0.000 0.237 133 G C 0.655 175.520 174.900 -0.058 0.000 1.027 133 G CA 0.660 45.728 45.100 -0.053 0.000 0.619 133 G HN 1.876 nan 8.290 nan 0.000 0.513 134 T N 3.082 117.592 114.554 -0.073 0.000 2.849 134 T HA 0.280 4.615 4.350 -0.025 0.000 0.289 134 T C 0.413 175.070 174.700 -0.071 0.000 1.010 134 T CA 0.544 62.598 62.100 -0.077 0.000 1.161 134 T CB 0.964 69.766 68.868 -0.110 0.000 0.989 134 T HN 0.379 nan 8.240 nan 0.000 0.523 135 Q N 1.600 121.372 119.800 -0.047 0.000 2.304 135 Q HA 0.289 4.614 4.340 -0.025 0.000 0.260 135 Q C -0.690 175.292 176.000 -0.030 0.000 0.965 135 Q CA 0.006 55.792 55.803 -0.028 0.000 0.898 135 Q CB 0.604 29.340 28.738 -0.004 0.000 1.196 135 Q HN 0.792 nan 8.270 nan 0.000 0.402 136 c N 2.860 121.447 118.600 -0.022 0.000 2.994 136 c HA 0.562 5.117 4.570 -0.025 0.000 0.304 136 c C -0.743 173.354 174.090 0.013 0.000 1.273 136 c CA -1.007 55.311 56.329 -0.020 0.000 1.537 136 c CB 1.373 43.850 42.510 -0.054 0.000 2.001 136 c HN 0.797 nan 8.230 nan 0.000 0.471 137 L N 2.655 123.894 121.223 0.026 0.000 2.287 137 L HA 0.736 5.061 4.340 -0.025 0.000 0.287 137 L C -0.839 176.046 176.870 0.024 0.000 1.022 137 L CA 0.026 54.896 54.840 0.049 0.000 0.814 137 L CB 0.339 42.450 42.059 0.087 0.000 1.217 137 L HN 0.583 nan 8.230 nan 0.000 0.420 138 I N 4.373 124.940 120.570 -0.006 0.000 2.433 138 I HA 0.615 4.770 4.170 -0.025 0.000 0.292 138 I C -0.443 175.639 176.117 -0.058 0.000 1.001 138 I CA -0.404 60.883 61.300 -0.021 0.000 1.119 138 I CB 1.964 39.948 38.000 -0.026 0.000 1.289 138 I HN 0.717 nan 8.210 nan 0.000 0.438 139 S N 3.336 118.998 115.700 -0.063 0.000 2.564 139 S HA 1.000 5.455 4.470 -0.025 0.000 0.274 139 S C -0.542 173.950 174.600 -0.179 0.000 1.124 139 S CA -0.815 57.277 58.200 -0.181 0.000 0.869 139 S CB 2.571 65.622 63.200 -0.249 0.000 1.105 139 S HN 1.115 nan 8.310 nan 0.000 0.472 140 G N -0.193 108.411 108.800 -0.327 0.000 2.338 140 G HA2 0.417 4.362 3.960 -0.025 0.000 0.295 140 G HA3 0.417 4.362 3.960 -0.025 0.000 0.295 140 G C -1.431 173.253 174.900 -0.360 0.000 1.461 140 G CA -0.812 44.133 45.100 -0.259 0.000 0.817 140 G HN 0.644 nan 8.290 nan 0.000 0.556 141 W N 1.223 122.473 121.300 -0.084 0.000 3.067 141 W HA 0.395 5.039 4.660 -0.026 0.000 0.417 141 W C 1.011 177.547 176.519 0.028 0.000 1.029 141 W CA -0.157 57.075 57.345 -0.187 0.000 1.992 141 W CB 0.964 30.064 29.460 -0.598 0.000 1.122 141 W HN 0.806 nan 8.180 nan 0.000 0.681 142 G N 1.094 110.084 108.800 0.317 0.000 2.588 142 G HA2 -0.055 3.890 3.960 -0.025 0.000 0.278 142 G HA3 -0.055 3.890 3.960 -0.025 0.000 0.278 142 G C 0.041 175.076 174.900 0.225 0.000 1.307 142 G CA -0.449 44.906 45.100 0.425 0.000 1.016 142 G HN -0.077 nan 8.290 nan 0.000 0.503 143 N N -0.434 118.285 118.700 0.032 0.000 2.357 143 N HA -0.029 4.696 4.740 -0.025 0.000 0.257 143 N C 1.508 176.910 175.510 -0.179 0.000 1.250 143 N CA 0.758 53.550 53.050 -0.430 0.000 0.862 143 N CB 0.852 39.143 38.487 -0.326 0.000 1.066 143 N HN 0.484 nan 8.380 nan 0.000 0.468 144 T N -0.223 114.209 114.554 -0.203 0.000 3.122 144 T HA 0.222 4.557 4.350 -0.025 0.000 0.250 144 T C 0.271 174.922 174.700 -0.082 0.000 1.067 144 T CA 0.141 62.181 62.100 -0.099 0.000 0.966 144 T CB 0.041 68.865 68.868 -0.072 0.000 1.002 144 T HN 0.314 nan 8.240 nan 0.000 0.542 145 K N 1.078 121.417 120.400 -0.102 0.000 2.371 145 K HA 0.432 4.737 4.320 -0.025 0.000 0.251 145 K C 0.840 177.417 176.600 -0.037 0.000 0.934 145 K CA -0.278 55.973 56.287 -0.061 0.000 0.798 145 K CB 2.091 34.552 32.500 -0.065 0.000 1.204 145 K HN 0.110 nan 8.250 nan 0.000 0.427 146 S N 0.014 115.705 115.700 -0.015 0.000 2.406 146 S HA -0.076 4.379 4.470 -0.025 0.000 0.228 146 S C 0.731 175.334 174.600 0.006 0.000 1.020 146 S CA 0.461 58.662 58.200 0.003 0.000 0.965 146 S CB -0.151 63.054 63.200 0.007 0.000 0.798 146 S HN 0.574 nan 8.310 nan 0.000 0.488 147 S N -0.425 115.274 115.700 -0.001 0.000 2.541 147 S HA 0.752 5.207 4.470 -0.025 0.000 0.280 147 S C 0.151 174.748 174.600 -0.004 0.000 1.112 147 S CA -0.415 57.787 58.200 0.004 0.000 0.925 147 S CB 1.262 64.467 63.200 0.008 0.000 1.067 147 S HN 1.614 nan 8.310 nan 0.000 0.479 148 G N 1.288 110.089 108.800 0.002 0.000 2.760 148 G HA2 0.224 4.169 3.960 -0.025 0.000 0.246 148 G HA3 0.224 4.169 3.960 -0.025 0.000 0.246 148 G C -0.282 174.604 174.900 -0.023 0.000 1.359 148 G CA -0.244 44.856 45.100 -0.000 0.000 0.861 148 G HN 2.222 nan 8.290 nan 0.000 0.541 149 T N -3.065 111.474 114.554 -0.024 0.000 2.848 149 T HA 0.767 5.102 4.350 -0.025 0.000 0.285 149 T C -0.388 174.248 174.700 -0.107 0.000 0.995 149 T CA 0.364 62.415 62.100 -0.082 0.000 0.970 149 T CB 2.058 70.955 68.868 0.047 0.000 0.976 149 T HN 1.996 nan 8.240 nan 0.000 0.441 150 S N 2.227 117.770 115.700 -0.262 0.000 2.668 150 S HA 0.575 5.030 4.470 -0.025 0.000 0.277 150 S C -1.789 172.611 174.600 -0.333 0.000 1.170 150 S CA -0.708 57.389 58.200 -0.173 0.000 0.994 150 S CB 0.526 63.677 63.200 -0.083 0.000 1.051 150 S HN 0.661 nan 8.310 nan 0.000 0.484 151 Y N 4.507 124.844 120.300 0.061 0.000 2.360 151 Y HA 0.563 5.097 4.550 -0.027 0.000 0.337 151 Y C -1.667 174.276 175.900 0.072 0.000 1.039 151 Y CA -1.518 56.629 58.100 0.078 0.000 1.109 151 Y CB 1.300 39.819 38.460 0.098 0.000 1.201 151 Y HN 0.506 nan 8.280 nan 0.000 0.458 152 P HA 0.247 nan 4.420 nan 0.000 0.283 152 P C -0.606 176.822 177.300 0.213 0.000 1.271 152 P CA -0.425 62.775 63.100 0.167 0.000 0.841 152 P CB 1.917 33.688 31.700 0.119 0.000 1.122 153 D N -0.557 119.943 120.400 0.168 0.000 2.216 153 D HA 0.014 4.639 4.640 -0.025 0.000 0.208 153 D C 0.899 177.366 176.300 0.278 0.000 0.960 153 D CA 0.996 55.090 54.000 0.157 0.000 0.861 153 D CB 0.054 40.913 40.800 0.098 0.000 0.985 153 D HN 0.271 nan 8.370 nan 0.000 0.493 154 V N -0.540 119.519 119.914 0.243 0.000 2.966 154 V HA 0.432 4.537 4.120 -0.025 0.000 0.317 154 V C 0.031 176.167 176.094 0.070 0.000 1.070 154 V CA -1.313 61.133 62.300 0.243 0.000 1.008 154 V CB 1.735 33.622 31.823 0.106 0.000 1.070 154 V HN -0.117 nan 8.190 nan 0.000 0.457 155 L N 3.045 124.180 121.223 -0.147 0.000 2.455 155 L HA 0.419 4.744 4.340 -0.025 0.000 0.272 155 L C 0.158 176.742 176.870 -0.476 0.000 1.174 155 L CA 0.569 54.954 54.840 -0.758 0.000 0.869 155 L CB -0.113 41.486 42.059 -0.766 0.000 1.130 155 L HN 0.737 nan 8.230 nan 0.000 0.474 156 K N 4.033 124.129 120.400 -0.507 0.000 2.156 156 K HA 0.540 4.845 4.320 -0.025 0.000 0.250 156 K C -1.002 175.328 176.600 -0.449 0.000 0.955 156 K CA -0.410 55.648 56.287 -0.381 0.000 0.855 156 K CB 1.644 33.993 32.500 -0.251 0.000 1.101 156 K HN 0.610 nan 8.250 nan 0.000 0.434 157 c N 1.473 119.706 118.600 -0.611 0.000 2.707 157 c HA 0.678 5.233 4.570 -0.025 0.000 0.313 157 c C -1.035 172.674 174.090 -0.634 0.000 1.209 157 c CA -0.804 55.100 56.329 -0.708 0.000 1.635 157 c CB 1.370 43.264 42.510 -1.026 0.000 2.206 157 c HN 0.736 nan 8.230 nan 0.000 0.485 158 L N 3.128 124.199 121.223 -0.253 0.000 2.505 158 L HA 0.522 4.847 4.340 -0.025 0.000 0.266 158 L C -1.079 175.867 176.870 0.127 0.000 0.954 158 L CA -0.175 54.671 54.840 0.011 0.000 0.852 158 L CB 1.233 43.319 42.059 0.045 0.000 1.282 158 L HN 0.504 nan 8.230 nan 0.000 0.403 159 K N 4.283 124.835 120.400 0.252 0.000 2.227 159 K HA 0.828 5.133 4.320 -0.025 0.000 0.280 159 K C -0.775 175.973 176.600 0.247 0.000 1.041 159 K CA -0.277 56.135 56.287 0.208 0.000 0.905 159 K CB 1.641 34.261 32.500 0.201 0.000 1.068 159 K HN 0.724 nan 8.250 nan 0.000 0.470 160 A N 4.776 127.669 122.820 0.122 0.000 2.520 160 A HA 0.599 4.904 4.320 -0.025 0.000 0.298 160 A C -2.785 174.737 177.584 -0.102 0.000 1.051 160 A CA -1.453 50.582 52.037 -0.003 0.000 0.690 160 A CB 1.885 20.887 19.000 0.002 0.000 1.281 160 A HN 0.364 nan 8.150 nan 0.000 0.402 161 P HA 0.505 nan 4.420 nan 0.000 0.284 161 P C -0.513 176.720 177.300 -0.112 0.000 1.258 161 P CA -0.327 62.686 63.100 -0.145 0.000 0.824 161 P CB 0.834 32.437 31.700 -0.161 0.000 1.038 162 I N 2.161 122.684 120.570 -0.079 0.000 2.588 162 I HA 0.087 4.242 4.170 -0.025 0.000 0.283 162 I C 0.900 177.006 176.117 -0.019 0.000 1.119 162 I CA -0.151 61.132 61.300 -0.030 0.000 1.419 162 I CB 0.049 37.955 38.000 -0.156 0.000 1.394 162 I HN 0.102 nan 8.210 nan 0.000 0.562 163 L N 4.756 126.004 121.223 0.042 0.000 2.400 163 L HA 0.396 4.721 4.340 -0.025 0.000 0.264 163 L C 0.681 177.568 176.870 0.028 0.000 1.061 163 L CA -0.738 54.112 54.840 0.017 0.000 0.799 163 L CB 1.192 43.264 42.059 0.021 0.000 1.240 163 L HN 0.661 nan 8.230 nan 0.000 0.461 164 S N -1.294 114.414 115.700 0.013 0.000 2.593 164 S HA 0.039 4.494 4.470 -0.025 0.000 0.269 164 S C 0.496 175.118 174.600 0.037 0.000 1.334 164 S CA -0.589 57.620 58.200 0.016 0.000 1.015 164 S CB 1.094 64.297 63.200 0.006 0.000 0.912 164 S HN 0.595 nan 8.310 nan 0.000 0.541 165 D N 1.554 121.976 120.400 0.037 0.000 2.127 165 D HA -0.140 4.485 4.640 -0.025 0.000 0.190 165 D C 2.121 178.448 176.300 0.045 0.000 1.000 165 D CA 2.032 56.062 54.000 0.049 0.000 0.839 165 D CB -0.767 40.055 40.800 0.038 0.000 0.955 165 D HN 0.615 nan 8.370 nan 0.000 0.446 166 S N -0.503 115.215 115.700 0.030 0.000 2.368 166 S HA -0.141 4.314 4.470 -0.025 0.000 0.225 166 S C 2.107 176.719 174.600 0.020 0.000 1.030 166 S CA 1.802 60.016 58.200 0.024 0.000 0.999 166 S CB -0.205 63.003 63.200 0.014 0.000 0.844 166 S HN 0.128 nan 8.310 nan 0.000 0.459 167 S N 0.076 115.785 115.700 0.015 0.000 2.383 167 S HA -0.115 4.340 4.470 -0.025 0.000 0.227 167 S C 2.100 176.701 174.600 0.002 0.000 1.026 167 S CA 1.036 59.237 58.200 0.001 0.000 0.981 167 S CB -0.838 62.361 63.200 -0.003 0.000 0.818 167 S HN 0.773 nan 8.310 nan 0.000 0.472 168 c N 1.953 120.575 118.600 0.036 0.000 2.446 168 c HA 0.001 4.556 4.570 -0.025 0.000 0.277 168 c C 2.441 176.585 174.090 0.091 0.000 1.275 168 c CA 0.934 57.305 56.329 0.069 0.000 1.727 168 c CB -0.977 41.595 42.510 0.104 0.000 2.010 168 c HN 0.510 nan 8.230 nan 0.000 0.486 169 K N 0.447 120.895 120.400 0.080 0.000 2.167 169 K HA -0.014 4.291 4.320 -0.025 0.000 0.203 169 K C 2.286 178.919 176.600 0.056 0.000 1.052 169 K CA 1.310 57.653 56.287 0.093 0.000 0.956 169 K CB -0.136 32.411 32.500 0.078 0.000 0.735 169 K HN 0.386 nan 8.250 nan 0.000 0.451 170 S N 0.914 116.625 115.700 0.018 0.000 2.370 170 S HA -0.193 4.262 4.470 -0.025 0.000 0.226 170 S C 2.098 176.662 174.600 -0.059 0.000 1.033 170 S CA 1.431 59.624 58.200 -0.011 0.000 1.011 170 S CB -0.262 62.926 63.200 -0.019 0.000 0.852 170 S HN 0.459 nan 8.310 nan 0.000 0.457 171 A N -0.084 122.660 122.820 -0.127 0.000 1.930 171 A HA 0.014 4.319 4.320 -0.025 0.000 0.217 171 A C 0.421 177.714 177.584 -0.484 0.000 1.175 171 A CA 1.084 52.910 52.037 -0.351 0.000 0.627 171 A CB -0.306 18.399 19.000 -0.490 0.000 0.815 171 A HN 0.539 nan 8.150 nan 0.000 0.443 172 Y N 0.038 120.376 120.300 0.064 0.000 2.584 172 Y HA 0.314 4.849 4.550 -0.025 0.000 0.358 172 Y C -2.627 173.339 175.900 0.110 0.000 1.028 172 Y CA -3.565 54.608 58.100 0.123 0.000 1.148 172 Y CB 0.445 39.034 38.460 0.214 0.000 1.126 172 Y HN 0.154 nan 8.280 nan 0.000 0.658 173 P HA 0.095 nan 4.420 nan 0.000 0.268 173 P C 1.044 178.418 177.300 0.123 0.000 1.205 173 P CA 0.918 64.089 63.100 0.119 0.000 0.771 173 P CB 1.249 32.991 31.700 0.070 0.000 0.858 174 G N 2.985 111.843 108.800 0.097 0.000 2.212 174 G HA2 -0.312 3.633 3.960 -0.025 0.000 0.267 174 G HA3 -0.312 3.633 3.960 -0.025 0.000 0.267 174 G C 0.563 175.512 174.900 0.082 0.000 1.002 174 G CA 0.698 45.842 45.100 0.073 0.000 0.729 174 G HN 0.651 nan 8.290 nan 0.000 0.517 175 Q N -1.104 118.785 119.800 0.147 0.000 2.189 175 Q HA 0.371 4.696 4.340 -0.025 0.000 0.223 175 Q C 0.509 176.644 176.000 0.226 0.000 0.828 175 Q CA -0.274 55.615 55.803 0.143 0.000 0.967 175 Q CB 1.214 30.056 28.738 0.174 0.000 1.139 175 Q HN 0.474 nan 8.270 nan 0.000 0.497 176 I N 2.917 123.618 120.570 0.219 0.000 2.304 176 I HA 0.175 4.330 4.170 -0.025 0.000 0.291 176 I C 0.764 176.965 176.117 0.140 0.000 1.018 176 I CA -0.046 61.379 61.300 0.208 0.000 1.260 176 I CB 0.671 38.782 38.000 0.184 0.000 1.390 176 I HN 0.078 nan 8.210 nan 0.000 0.475 177 T N 1.528 116.163 114.554 0.135 0.000 2.862 177 T HA 0.218 4.553 4.350 -0.025 0.000 0.276 177 T C 1.281 176.037 174.700 0.093 0.000 0.974 177 T CA -0.255 61.901 62.100 0.093 0.000 0.966 177 T CB 1.102 70.017 68.868 0.079 0.000 1.072 177 T HN 0.571 nan 8.240 nan 0.000 0.538 178 S N 0.108 115.847 115.700 0.065 0.000 2.547 178 S HA -0.072 4.383 4.470 -0.025 0.000 0.235 178 S C 0.987 175.631 174.600 0.073 0.000 0.980 178 S CA 0.210 58.445 58.200 0.058 0.000 0.941 178 S CB -0.680 62.534 63.200 0.023 0.000 0.763 178 S HN 0.691 nan 8.310 nan 0.000 0.532 179 N N 0.789 119.547 118.700 0.096 0.000 2.268 179 N HA 0.345 5.070 4.740 -0.025 0.000 0.204 179 N C -0.432 175.196 175.510 0.197 0.000 1.124 179 N CA 0.253 53.398 53.050 0.158 0.000 0.838 179 N CB 0.262 38.861 38.487 0.186 0.000 0.994 179 N HN 0.526 nan 8.380 nan 0.000 0.489 180 M N 0.337 120.038 119.600 0.170 0.000 2.530 180 M HA 0.459 4.924 4.480 -0.025 0.000 0.307 180 M C -1.065 175.345 176.300 0.183 0.000 1.161 180 M CA -1.049 54.322 55.300 0.118 0.000 0.903 180 M CB 2.375 35.035 32.600 0.100 0.000 1.711 180 M HN -0.050 nan 8.290 nan 0.000 0.451 181 F N -0.908 119.090 119.950 0.080 0.000 2.603 181 F HA 0.861 5.363 4.527 -0.041 0.000 0.317 181 F C -1.254 174.596 175.800 0.083 0.000 1.066 181 F CA -1.234 56.809 58.000 0.071 0.000 0.941 181 F CB 0.844 39.883 39.000 0.065 0.000 1.291 181 F HN 0.456 nan 8.300 nan 0.000 0.472 182 c N 2.198 120.949 118.600 0.251 0.000 2.365 182 c HA 0.887 5.442 4.570 -0.025 0.000 0.351 182 c C 0.129 174.419 174.090 0.333 0.000 1.240 182 c CA -0.145 56.290 56.329 0.176 0.000 2.062 182 c CB 0.367 42.943 42.510 0.111 0.000 2.387 182 c HN 1.003 nan 8.230 nan 0.000 0.537 183 A N 2.648 125.661 122.820 0.322 0.000 2.499 183 A HA 0.623 4.928 4.320 -0.025 0.000 0.280 183 A C -1.416 176.234 177.584 0.110 0.000 1.135 183 A CA -0.357 51.788 52.037 0.180 0.000 0.744 183 A CB 0.243 19.294 19.000 0.084 0.000 1.213 183 A HN 0.797 nan 8.150 nan 0.000 0.434 184 Y N 2.972 123.306 120.300 0.056 0.000 2.383 184 Y HA 0.298 4.834 4.550 -0.024 0.000 0.344 184 Y C 1.253 177.167 175.900 0.024 0.000 0.986 184 Y CA -0.440 57.681 58.100 0.036 0.000 1.175 184 Y CB 1.100 39.581 38.460 0.034 0.000 1.152 184 Y HN 0.646 nan 8.280 nan 0.000 0.511 185 L N 2.331 123.626 121.223 0.119 0.000 2.362 185 L HA -0.135 4.190 4.340 -0.025 0.000 0.219 185 L C 2.157 179.071 176.870 0.073 0.000 1.134 185 L CA 0.877 55.755 54.840 0.064 0.000 0.807 185 L CB -0.122 41.952 42.059 0.024 0.000 0.927 185 L HN 0.704 nan 8.230 nan 0.000 0.447 186 E N 1.277 121.541 120.200 0.108 0.000 2.511 186 E HA 0.003 4.338 4.350 -0.025 0.000 0.196 186 E C 0.732 177.365 176.600 0.056 0.000 1.066 186 E CA 0.719 57.160 56.400 0.069 0.000 0.871 186 E CB -0.019 29.719 29.700 0.062 0.000 0.863 186 E HN 0.287 nan 8.360 nan 0.000 0.520 187 G N 1.873 110.719 108.800 0.077 0.000 2.940 187 G HA2 -0.234 3.711 3.960 -0.025 0.000 0.273 187 G HA3 -0.234 3.711 3.960 -0.025 0.000 0.273 187 G C -0.694 174.222 174.900 0.026 0.000 1.030 187 G CA -0.033 45.098 45.100 0.052 0.000 1.066 187 G HN 0.254 nan 8.290 nan 0.000 0.466 188 K N 0.162 120.569 120.400 0.012 0.000 6.703 188 K HA 0.021 4.326 4.320 -0.025 0.000 0.800 188 K C -0.565 176.139 176.600 0.173 0.000 2.378 188 K CA 1.178 57.487 56.287 0.037 0.000 1.724 188 K CB -0.265 32.149 32.500 -0.143 0.000 2.267 188 K HN 0.951 nan 8.250 nan 0.000 0.261 189 D N 0.051 120.533 120.400 0.137 0.000 2.710 189 D HA 0.284 4.909 4.640 -0.025 0.000 0.276 189 D C -0.870 175.506 176.300 0.127 0.000 1.267 189 D CA 0.156 54.251 54.000 0.158 0.000 0.772 189 D CB 1.400 42.273 40.800 0.123 0.000 1.299 189 D HN 0.333 nan 8.370 nan 0.000 0.421 190 S N -0.368 115.428 115.700 0.160 0.000 2.634 190 S HA 0.722 5.177 4.470 -0.025 0.000 0.261 190 S C 0.208 174.865 174.600 0.094 0.000 1.271 190 S CA -0.386 57.895 58.200 0.135 0.000 0.985 190 S CB 1.362 64.683 63.200 0.201 0.000 0.968 190 S HN 0.704 nan 8.310 nan 0.000 0.568 191 c N -0.245 118.416 118.600 0.102 0.000 3.276 191 c HA 0.444 4.999 4.570 -0.025 0.000 0.370 191 c C -1.374 172.811 174.090 0.158 0.000 1.624 191 c CA -0.660 55.730 56.329 0.101 0.000 1.179 191 c CB 0.902 43.453 42.510 0.069 0.000 1.909 191 c HN 0.990 nan 8.230 nan 0.000 0.434 192 Q N 0.961 120.869 119.800 0.180 0.000 2.349 192 Q HA 0.382 4.707 4.340 -0.025 0.000 0.287 192 Q C 1.024 177.245 176.000 0.368 0.000 1.044 192 Q CA 1.068 57.023 55.803 0.253 0.000 0.918 192 Q CB -0.188 28.704 28.738 0.257 0.000 1.242 192 Q HN 1.730 nan 8.270 nan 0.000 0.405 193 G N 2.625 111.633 108.800 0.347 0.000 2.284 193 G HA2 -0.248 3.697 3.960 -0.025 0.000 0.230 193 G HA3 -0.248 3.697 3.960 -0.025 0.000 0.230 193 G C 0.440 175.597 174.900 0.429 0.000 1.021 193 G CA 0.237 45.593 45.100 0.426 0.000 0.619 193 G HN 0.576 nan 8.290 nan 0.000 0.510 194 D N 1.175 121.758 120.400 0.305 0.000 2.333 194 D HA 0.207 4.832 4.640 -0.025 0.000 0.208 194 D C 1.376 177.787 176.300 0.184 0.000 0.984 194 D CA 0.758 54.900 54.000 0.236 0.000 0.873 194 D CB 0.038 40.944 40.800 0.176 0.000 0.935 194 D HN 0.374 nan 8.370 nan 0.000 0.521 195 S N -0.292 115.518 115.700 0.184 0.000 2.642 195 S HA 0.235 4.690 4.470 -0.025 0.000 0.308 195 S C 1.596 176.202 174.600 0.010 0.000 1.255 195 S CA 0.899 59.184 58.200 0.143 0.000 1.057 195 S CB 0.673 64.033 63.200 0.267 0.000 0.785 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.364 111.153 108.800 -0.019 0.000 2.267 196 G HA2 -0.213 3.732 3.960 -0.025 0.000 0.257 196 G HA3 -0.213 3.732 3.960 -0.025 0.000 0.257 196 G C 0.474 175.398 174.900 0.039 0.000 0.998 196 G CA 0.066 45.143 45.100 -0.039 0.000 0.620 196 G HN 1.154 nan 8.290 nan 0.000 0.529 197 G N 0.849 109.700 108.800 0.085 0.000 2.634 197 G HA2 0.548 4.493 3.960 -0.025 0.000 0.255 197 G HA3 0.548 4.493 3.960 -0.025 0.000 0.255 197 G C -1.869 173.106 174.900 0.125 0.000 1.205 197 G CA -0.151 45.017 45.100 0.115 0.000 0.884 197 G HN 0.351 nan 8.290 nan 0.000 0.549 198 P HA 0.260 nan 4.420 nan 0.000 0.279 198 P C -0.643 176.711 177.300 0.091 0.000 1.239 198 P CA -0.327 62.858 63.100 0.143 0.000 0.789 198 P CB 1.648 33.519 31.700 0.285 0.000 0.933 199 V N 4.415 124.359 119.914 0.051 0.000 2.304 199 V HA 0.207 4.312 4.120 -0.025 0.000 0.278 199 V C 0.272 176.371 176.094 0.008 0.000 1.018 199 V CA -0.592 61.701 62.300 -0.011 0.000 0.814 199 V CB 1.572 33.350 31.823 -0.076 0.000 1.021 199 V HN 0.273 nan 8.190 nan 0.000 0.440 200 V N 4.254 124.169 119.914 0.002 0.000 2.417 200 V HA 0.480 4.585 4.120 -0.025 0.000 0.291 200 V C -0.264 175.813 176.094 -0.028 0.000 1.024 200 V CA -0.310 61.966 62.300 -0.041 0.000 0.861 200 V CB 1.813 33.583 31.823 -0.089 0.000 0.985 200 V HN 0.959 nan 8.190 nan 0.000 0.436 201 c N 2.866 121.435 118.600 -0.052 0.000 2.364 201 c HA 0.530 5.085 4.570 -0.025 0.000 0.324 201 c C 0.929 174.990 174.090 -0.049 0.000 1.234 201 c CA -0.779 55.519 56.329 -0.052 0.000 1.417 201 c CB 0.398 42.856 42.510 -0.087 0.000 2.101 201 c HN 1.019 nan 8.230 nan 0.000 0.466 202 S N 1.345 117.027 115.700 -0.030 0.000 3.587 202 S HA -0.133 4.322 4.470 -0.025 0.000 0.337 202 S C 1.228 175.811 174.600 -0.028 0.000 1.119 202 S CA 1.775 59.959 58.200 -0.026 0.000 0.976 202 S CB -1.468 61.712 63.200 -0.034 0.000 0.922 202 S HN 2.406 nan 8.310 nan 0.000 0.503 203 G N -0.862 107.919 108.800 -0.031 0.000 2.176 203 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.253 203 G HA3 -0.294 3.651 3.960 -0.025 0.000 0.253 203 G C -0.042 174.810 174.900 -0.080 0.000 0.979 203 G CA 0.736 45.810 45.100 -0.043 0.000 0.641 203 G HN 0.578 nan 8.290 nan 0.000 0.530 210 Q N 1.995 121.811 119.800 0.027 0.000 2.392 210 Q HA 0.488 4.813 4.340 -0.025 0.000 0.219 210 Q C 0.620 176.791 176.000 0.286 0.000 0.895 210 Q CA 0.783 56.627 55.803 0.068 0.000 0.929 210 Q CB 1.886 30.578 28.738 -0.077 0.000 1.077 210 Q HN 0.732 nan 8.270 nan 0.000 0.532 211 G N 0.311 109.291 108.800 0.300 0.000 2.642 211 G HA2 0.681 4.626 3.960 -0.025 0.000 0.293 211 G HA3 0.681 4.626 3.960 -0.025 0.000 0.293 211 G C -1.278 173.724 174.900 0.170 0.000 1.341 211 G CA -0.560 44.748 45.100 0.347 0.000 0.916 211 G HN 0.012 nan 8.290 nan 0.000 0.474 212 I N 0.636 121.296 120.570 0.151 0.000 2.498 212 I HA 0.255 4.410 4.170 -0.025 0.000 0.290 212 I C -0.003 176.241 176.117 0.211 0.000 1.032 212 I CA -1.090 60.292 61.300 0.136 0.000 1.073 212 I CB 2.396 40.435 38.000 0.066 0.000 1.251 212 I HN 0.133 nan 8.210 nan 0.000 0.426 213 V N 5.051 125.111 119.914 0.244 0.000 2.509 213 V HA -0.029 4.076 4.120 -0.025 0.000 0.297 213 V C 0.803 176.960 176.094 0.105 0.000 1.014 213 V CA 0.778 63.216 62.300 0.231 0.000 1.127 213 V CB 0.685 32.639 31.823 0.218 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.014 120.683 115.700 -0.052 0.000 3.200 214 S HA 0.383 4.838 4.470 -0.025 0.000 0.209 214 S C -0.017 174.695 174.600 0.188 0.000 0.869 214 S CA 0.055 58.344 58.200 0.149 0.000 0.820 214 S CB 0.537 63.798 63.200 0.102 0.000 0.834 214 S HN 0.878 nan 8.310 nan 0.000 0.622 215 W N -0.078 121.071 121.300 -0.251 0.000 2.874 215 W HA 0.647 5.292 4.660 -0.025 0.000 0.403 215 W C -0.444 175.890 176.519 -0.310 0.000 1.144 215 W CA -0.449 56.742 57.345 -0.256 0.000 1.175 215 W CB 0.317 29.618 29.460 -0.264 0.000 1.483 215 W HN 0.679 nan 8.180 nan 0.000 0.591 216 G N 0.187 109.013 108.800 0.043 0.000 2.338 216 G HA2 0.385 4.330 3.960 -0.025 0.000 0.295 216 G HA3 0.385 4.330 3.960 -0.025 0.000 0.295 216 G C -1.805 173.202 174.900 0.178 0.000 1.461 216 G CA -0.198 44.839 45.100 -0.105 0.000 0.817 216 G HN 0.683 nan 8.290 nan 0.000 0.556 220 c N 0.963 119.601 118.600 0.063 0.000 3.206 220 c HA 0.799 5.354 4.570 -0.025 0.000 0.206 220 c C -0.476 173.647 174.090 0.054 0.000 1.836 220 c CA -0.654 55.710 56.329 0.057 0.000 1.382 220 c CB -0.903 41.636 42.510 0.047 0.000 2.405 220 c HN 0.593 nan 8.230 nan 0.000 0.516 221 Q N 0.317 120.151 119.800 0.058 0.000 2.896 221 Q HA 0.136 4.461 4.340 -0.025 0.000 0.241 221 Q C -1.176 174.849 176.000 0.041 0.000 0.999 221 Q CA -0.323 55.507 55.803 0.046 0.000 0.912 221 Q CB 0.867 29.634 28.738 0.050 0.000 2.012 221 Q HN 0.535 nan 8.270 nan 0.000 0.489 222 K N 1.180 121.598 120.400 0.029 0.000 2.485 222 K HA 0.044 4.349 4.320 -0.025 0.000 0.277 222 K C 0.066 176.666 176.600 -0.000 0.000 0.990 222 K CA 1.062 57.361 56.287 0.021 0.000 0.994 222 K CB 0.099 32.609 32.500 0.016 0.000 0.906 222 K HN 0.728 nan 8.250 nan 0.000 0.488 223 N N 1.323 120.015 118.700 -0.013 0.000 2.900 223 N HA -0.217 4.508 4.740 -0.025 0.000 0.240 223 N C -1.221 174.209 175.510 -0.133 0.000 0.953 223 N CA 1.152 54.164 53.050 -0.062 0.000 0.950 223 N CB -0.589 37.860 38.487 -0.063 0.000 1.102 223 N HN 0.501 nan 8.380 nan 0.000 0.593 224 K N 0.518 120.875 120.400 -0.072 0.000 2.540 224 K HA 0.301 4.606 4.320 -0.025 0.000 0.218 224 K C -2.560 174.077 176.600 0.061 0.000 1.017 224 K CA -1.443 54.799 56.287 -0.074 0.000 1.029 224 K CB 1.711 34.246 32.500 0.059 0.000 1.348 224 K HN 0.052 nan 8.250 nan 0.000 0.508 225 P HA 0.087 nan 4.420 nan 0.000 0.276 225 P C 0.160 177.495 177.300 0.057 0.000 1.261 225 P CA -0.366 62.780 63.100 0.077 0.000 0.800 225 P CB 0.715 32.445 31.700 0.051 0.000 1.066 226 G N -0.385 108.422 108.800 0.012 0.000 2.441 226 G HA2 0.390 4.335 3.960 -0.025 0.000 0.243 226 G HA3 0.390 4.335 3.960 -0.025 0.000 0.243 226 G C -0.488 174.048 174.900 -0.607 0.000 1.281 226 G CA -0.312 44.614 45.100 -0.290 0.000 0.854 226 G HN 0.325 nan 8.290 nan 0.000 0.560 227 V N 2.196 121.442 119.914 -1.113 0.000 2.435 227 V HA 0.466 4.571 4.120 -0.025 0.000 0.290 227 V C -0.931 174.375 176.094 -1.313 0.000 1.030 227 V CA -0.624 60.942 62.300 -1.223 0.000 0.881 227 V CB 1.005 31.663 31.823 -1.941 0.000 0.983 227 V HN 0.628 nan 8.190 nan 0.000 0.445 228 Y N 0.698 120.585 120.300 -0.689 0.000 2.425 228 Y HA 0.439 4.977 4.550 -0.020 0.000 0.344 228 Y C 0.779 176.350 175.900 -0.548 0.000 0.969 228 Y CA -0.896 56.799 58.100 -0.675 0.000 1.052 228 Y CB 1.851 39.662 38.460 -1.082 0.000 1.215 228 Y HN 0.572 nan 8.280 nan 0.000 0.451 229 T N 2.918 117.416 114.554 -0.094 0.000 2.867 229 T HA -0.003 4.332 4.350 -0.025 0.000 0.297 229 T C 0.164 174.964 174.700 0.166 0.000 0.989 229 T CA -0.221 61.897 62.100 0.029 0.000 1.159 229 T CB 0.048 68.917 68.868 0.001 0.000 0.928 229 T HN 0.402 nan 8.240 nan 0.000 0.538 230 K N 3.875 124.466 120.400 0.319 0.000 2.171 230 K HA 0.193 4.498 4.320 -0.025 0.000 0.274 230 K C 1.008 177.864 176.600 0.427 0.000 1.110 230 K CA -0.319 56.260 56.287 0.488 0.000 0.952 230 K CB -0.147 32.603 32.500 0.416 0.000 1.309 230 K HN 0.402 nan 8.250 nan 0.000 0.414 231 V N 3.242 123.379 119.914 0.371 0.000 2.594 231 V HA -0.313 3.792 4.120 -0.025 0.000 0.253 231 V C 2.223 178.484 176.094 0.278 0.000 1.069 231 V CA 1.731 64.228 62.300 0.329 0.000 1.082 231 V CB -0.894 31.056 31.823 0.212 0.000 0.680 231 V HN 0.994 nan 8.190 nan 0.000 0.469 232 c N 0.237 118.942 118.600 0.176 0.000 2.419 232 c HA -0.064 4.491 4.570 -0.025 0.000 0.283 232 c C 2.194 176.315 174.090 0.051 0.000 1.373 232 c CA 0.541 56.923 56.329 0.088 0.000 1.781 232 c CB -1.583 40.945 42.510 0.030 0.000 1.886 232 c HN 0.576 nan 8.230 nan 0.000 0.520 233 N N -0.051 118.655 118.700 0.009 0.000 2.463 233 N HA 0.059 4.784 4.740 -0.025 0.000 0.181 233 N C 0.631 175.900 175.510 -0.402 0.000 1.078 233 N CA 0.924 53.828 53.050 -0.244 0.000 0.902 233 N CB -0.330 37.892 38.487 -0.442 0.000 0.970 233 N HN 0.763 nan 8.380 nan 0.000 0.451 234 Y N -1.032 119.324 120.300 0.093 0.000 2.531 234 Y HA 0.258 4.781 4.550 -0.044 0.000 0.249 234 Y C 1.788 177.826 175.900 0.229 0.000 1.168 234 Y CA -0.258 57.952 58.100 0.183 0.000 1.226 234 Y CB 0.311 38.877 38.460 0.177 0.000 1.177 234 Y HN -0.208 nan 8.280 nan 0.000 0.527 235 V N -0.765 119.283 119.914 0.223 0.000 2.343 235 V HA -0.284 3.821 4.120 -0.025 0.000 0.247 235 V C 2.062 178.233 176.094 0.128 0.000 1.051 235 V CA 2.434 64.828 62.300 0.156 0.000 1.036 235 V CB -0.612 31.262 31.823 0.085 0.000 0.654 235 V HN 0.368 nan 8.190 nan 0.000 0.451 236 S N -1.365 114.411 115.700 0.127 0.000 2.356 236 S HA -0.257 4.198 4.470 -0.025 0.000 0.223 236 S C 1.498 176.180 174.600 0.136 0.000 1.032 236 S CA 1.769 60.028 58.200 0.097 0.000 1.005 236 S CB -0.528 62.724 63.200 0.086 0.000 0.867 236 S HN 0.765 nan 8.310 nan 0.000 0.449 237 W N 2.373 123.713 121.300 0.066 0.000 2.317 237 W HA -0.156 4.476 4.660 -0.046 0.000 0.318 237 W C 1.791 178.335 176.519 0.042 0.000 1.227 237 W CA 1.267 58.671 57.345 0.098 0.000 1.269 237 W CB -0.636 28.983 29.460 0.265 0.000 1.155 237 W HN 0.190 nan 8.180 nan 0.000 0.484 238 I N 0.699 121.343 120.570 0.123 0.000 2.127 238 I HA -0.392 3.763 4.170 -0.025 0.000 0.241 238 I C 2.453 178.368 176.117 -0.338 0.000 1.075 238 I CA 2.015 63.209 61.300 -0.178 0.000 1.334 238 I CB -0.610 37.421 38.000 0.052 0.000 1.040 238 I HN -0.010 nan 8.210 nan 0.000 0.405 239 K N 0.225 120.514 120.400 -0.184 0.000 2.026 239 K HA -0.211 4.094 4.320 -0.025 0.000 0.208 239 K C 2.164 178.616 176.600 -0.247 0.000 1.048 239 K CA 1.362 57.526 56.287 -0.204 0.000 0.929 239 K CB -0.228 32.210 32.500 -0.103 0.000 0.713 239 K HN 0.384 nan 8.250 nan 0.000 0.439 240 Q N 0.081 119.752 119.800 -0.214 0.000 2.084 240 Q HA -0.126 4.199 4.340 -0.025 0.000 0.202 240 Q C 2.098 177.910 176.000 -0.314 0.000 0.978 240 Q CA 1.805 57.485 55.803 -0.206 0.000 0.844 240 Q CB -0.102 28.560 28.738 -0.125 0.000 0.898 240 Q HN 0.316 nan 8.270 nan 0.000 0.426 241 T N 1.165 115.405 114.554 -0.523 0.000 2.737 241 T HA -0.097 4.238 4.350 -0.025 0.000 0.265 241 T C 1.872 176.244 174.700 -0.545 0.000 1.038 241 T CA 0.952 62.693 62.100 -0.597 0.000 1.144 241 T CB -0.181 68.078 68.868 -1.015 0.000 0.866 241 T HN 0.201 nan 8.240 nan 0.000 0.434 242 I N 1.431 121.556 120.570 -0.741 0.000 2.208 242 I HA -0.208 3.947 4.170 -0.025 0.000 0.245 242 I C 2.941 178.806 176.117 -0.420 0.000 1.097 242 I CA 1.211 61.938 61.300 -0.955 0.000 1.363 242 I CB -0.534 36.770 38.000 -1.160 0.000 1.051 242 I HN 0.203 nan 8.210 nan 0.000 0.413 243 A N 0.699 123.339 122.820 -0.300 0.000 1.972 243 A HA -0.185 4.120 4.320 -0.025 0.000 0.219 243 A C 2.324 179.853 177.584 -0.092 0.000 1.169 243 A CA 2.048 53.994 52.037 -0.151 0.000 0.635 243 A CB -0.632 18.292 19.000 -0.127 0.000 0.810 243 A HN 0.545 nan 8.150 nan 0.000 0.446 244 S N -0.765 114.864 115.700 -0.119 0.000 2.593 244 S HA 0.136 4.591 4.470 -0.025 0.000 0.217 244 S C 0.615 175.211 174.600 -0.008 0.000 0.966 244 S CA -0.321 57.842 58.200 -0.062 0.000 0.914 244 S CB -0.126 63.024 63.200 -0.083 0.000 0.776 244 S HN 0.559 nan 8.310 nan 0.000 0.523 245 N N 0.000 118.722 118.700 0.037 0.000 1.763 245 N HA 0.000 4.725 4.740 -0.025 0.000 0.220 245 N CA 0.000 53.153 53.050 0.172 0.000 0.885 245 N CB 0.000 38.661 38.487 0.289 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667