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 3kgd_1_A DATA FIRST_RESID 4 DATA SEQUENCE RMIALDGAQG EGGGQILRSA LSLSMITGQP FTITSIRAGR AKPGLLRQHL DATA SEQUENCE TAVKAATEIC GATVEGAELG SQRLLFRPGT VRGGDYRFAI GSAGSCTLVL DATA SEQUENCE QTVLPALWFA DGPSRVEVSG GTDNPSAPPA DFIRRVLEPL LAKIGIHQQT DATA SEQUENCE TLLRHGFYPA GGGVVATEVS PVASFNTLQL GERGNIVQMR GEVLLAGVPR DATA SEQUENCE HVAEREIATL AGSFSLHEQN IHNLPRDQGP GNTVSLEVES ENITERFFVV DATA SEQUENCE GEKRVSAEVV AAQLVKEVKR YLASTAAVGE YLADQLVLPM ALAGAGEFTV DATA SEQUENCE AHPSCHLLTN IAVVERFLPV RFSLIETDGV TRVSIE 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.302 176.300 0.003 0.000 0.893 4 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 4 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 5 M N 1.865 121.463 119.600 -0.004 0.000 2.149 5 M HA 0.511 4.992 4.480 0.002 0.000 0.273 5 M C -1.825 174.472 176.300 -0.004 0.000 0.972 5 M CA -0.551 54.756 55.300 0.011 0.000 0.984 5 M CB 1.811 34.418 32.600 0.011 0.000 1.699 5 M HN 0.475 nan 8.290 nan 0.000 0.462 6 I N 4.136 124.700 120.570 -0.009 0.000 2.416 6 I HA 0.531 4.702 4.170 0.002 0.000 0.288 6 I C 0.129 176.262 176.117 0.026 0.000 1.051 6 I CA -0.332 60.922 61.300 -0.077 0.000 1.375 6 I CB 1.210 39.027 38.000 -0.306 0.000 1.407 6 I HN 0.863 nan 8.210 nan 0.000 0.516 7 A N 8.283 131.107 122.820 0.006 0.000 2.271 7 A HA 0.766 5.087 4.320 0.002 0.000 0.317 7 A C -0.626 176.982 177.584 0.041 0.000 1.245 7 A CA -0.502 51.564 52.037 0.048 0.000 0.857 7 A CB 0.519 19.535 19.000 0.026 0.000 1.175 7 A HN 0.670 nan 8.150 nan 0.000 0.512 8 L N 1.584 122.860 121.223 0.088 0.000 2.331 8 L HA 0.451 4.792 4.340 0.002 0.000 0.275 8 L C -0.393 176.510 176.870 0.055 0.000 1.022 8 L CA -1.000 53.877 54.840 0.062 0.000 0.812 8 L CB 1.740 43.845 42.059 0.076 0.000 1.257 8 L HN 0.643 nan 8.230 nan 0.000 0.435 9 D N 0.895 121.313 120.400 0.030 0.000 2.225 9 D HA 0.309 4.950 4.640 0.002 0.000 0.248 9 D C 0.551 176.861 176.300 0.017 0.000 1.096 9 D CA -0.206 53.807 54.000 0.022 0.000 0.863 9 D CB 2.126 42.934 40.800 0.012 0.000 1.156 9 D HN 0.641 nan 8.370 nan 0.000 0.450 10 G N 1.894 110.703 108.800 0.015 0.000 3.277 10 G HA2 0.333 4.295 3.960 0.002 0.000 0.243 10 G HA3 0.333 4.295 3.960 0.002 0.000 0.243 10 G C 0.697 175.594 174.900 -0.006 0.000 1.107 10 G CA 0.352 45.453 45.100 0.003 0.000 0.771 10 G HN 0.522 nan 8.290 nan 0.000 0.544 11 A N -0.139 122.681 122.820 0.000 0.000 2.288 11 A HA 0.265 4.587 4.320 0.002 0.000 0.216 11 A C 1.822 179.406 177.584 0.001 0.000 1.199 11 A CA 0.174 52.212 52.037 0.000 0.000 0.891 11 A CB 0.127 19.130 19.000 0.004 0.000 0.923 11 A HN 0.304 nan 8.150 nan 0.000 0.500 12 Q N -0.243 119.557 119.800 0.001 0.000 2.444 12 Q HA 0.339 4.680 4.340 0.002 0.000 0.206 12 Q C 0.582 176.583 176.000 0.002 0.000 0.948 12 Q CA 0.424 56.228 55.803 0.002 0.000 0.946 12 Q CB 0.226 28.966 28.738 0.002 0.000 1.027 12 Q HN 0.705 nan 8.270 nan 0.000 0.513 13 G N 0.345 109.145 108.800 0.000 0.000 2.375 13 G HA2 -0.086 3.875 3.960 0.002 0.000 0.663 13 G HA3 -0.086 3.875 3.960 0.002 0.000 0.663 13 G C -0.587 174.314 174.900 0.001 0.000 1.391 13 G CA -0.757 44.344 45.100 0.002 0.000 0.949 13 G HN 0.058 nan 8.290 nan 0.000 0.646 14 E N -2.049 118.152 120.200 0.002 0.000 3.170 14 E HA -0.230 4.121 4.350 0.002 0.000 0.284 14 E C 1.657 178.228 176.600 -0.048 0.000 0.967 14 E CA 2.070 58.469 56.400 -0.002 0.000 0.919 14 E CB -1.666 28.058 29.700 0.041 0.000 1.469 14 E HN 1.764 nan 8.360 nan 0.000 0.444 15 G N 0.132 108.893 108.800 -0.065 0.000 2.484 15 G HA2 -0.019 3.942 3.960 0.002 0.000 0.218 15 G HA3 -0.019 3.942 3.960 0.002 0.000 0.218 15 G C 1.317 176.134 174.900 -0.140 0.000 1.130 15 G CA 0.823 45.879 45.100 -0.074 0.000 0.784 15 G HN 0.368 nan 8.290 nan 0.000 0.543 16 G N -0.607 108.025 108.800 -0.280 0.000 3.126 16 G HA2 0.456 4.417 3.960 0.002 0.000 0.224 16 G HA3 0.456 4.417 3.960 0.002 0.000 0.224 16 G C 0.818 175.533 174.900 -0.308 0.000 1.142 16 G CA 0.900 45.686 45.100 -0.523 0.000 0.759 16 G HN 0.604 nan 8.290 nan 0.000 0.550 17 G N -0.070 108.641 108.800 -0.148 0.000 3.110 17 G HA2 0.245 4.207 3.960 0.002 0.000 0.207 17 G HA3 0.245 4.207 3.960 0.002 0.000 0.207 17 G C 1.096 175.953 174.900 -0.072 0.000 1.841 17 G CA 0.443 45.516 45.100 -0.045 0.000 0.751 17 G HN 0.120 nan 8.290 nan 0.000 0.771 18 Q N -0.105 119.655 119.800 -0.067 0.000 2.170 18 Q HA 0.092 4.433 4.340 0.002 0.000 0.203 18 Q C 2.390 178.324 176.000 -0.109 0.000 0.976 18 Q CA 1.336 57.066 55.803 -0.121 0.000 0.858 18 Q CB -0.364 28.294 28.738 -0.133 0.000 0.907 18 Q HN 0.580 nan 8.270 nan 0.000 0.433 19 I N -0.482 120.040 120.570 -0.080 0.000 2.252 19 I HA -0.222 3.950 4.170 0.002 0.000 0.245 19 I C 1.958 177.980 176.117 -0.159 0.000 1.102 19 I CA 0.560 61.800 61.300 -0.100 0.000 1.385 19 I CB -0.296 37.667 38.000 -0.061 0.000 1.064 19 I HN 0.264 nan 8.210 nan 0.000 0.414 20 L N 1.142 122.287 121.223 -0.129 0.000 2.017 20 L HA -0.185 4.156 4.340 0.002 0.000 0.208 20 L C 2.636 179.388 176.870 -0.198 0.000 1.073 20 L CA 1.817 56.579 54.840 -0.130 0.000 0.745 20 L CB -0.607 41.402 42.059 -0.083 0.000 0.894 20 L HN 0.075 nan 8.230 nan 0.000 0.432 21 R N -0.971 119.421 120.500 -0.179 0.000 2.073 21 R HA -0.103 4.238 4.340 0.002 0.000 0.234 21 R C 2.242 178.385 176.300 -0.262 0.000 1.134 21 R CA 1.623 57.600 56.100 -0.205 0.000 0.952 21 R CB -0.652 29.547 30.300 -0.168 0.000 0.850 21 R HN 0.391 nan 8.270 nan 0.000 0.433 22 S N 0.756 116.303 115.700 -0.255 0.000 2.383 22 S HA -0.077 4.395 4.470 0.002 0.000 0.227 22 S C 2.080 176.401 174.600 -0.465 0.000 1.026 22 S CA 1.053 59.079 58.200 -0.290 0.000 0.981 22 S CB -0.089 62.984 63.200 -0.211 0.000 0.818 22 S HN 0.461 nan 8.310 nan 0.000 0.472 23 A N 1.677 124.167 122.820 -0.549 0.000 1.902 23 A HA -0.017 4.305 4.320 0.002 0.000 0.217 23 A C 2.106 179.135 177.584 -0.925 0.000 1.181 23 A CA 1.141 52.596 52.037 -0.969 0.000 0.623 23 A CB -0.783 17.495 19.000 -1.203 0.000 0.818 23 A HN 0.436 nan 8.150 nan 0.000 0.443 24 L N -0.227 120.647 121.223 -0.582 0.000 1.989 24 L HA -0.222 4.119 4.340 0.002 0.000 0.211 24 L C 2.940 179.590 176.870 -0.367 0.000 1.071 24 L CA 1.711 56.282 54.840 -0.448 0.000 0.749 24 L CB -0.586 41.205 42.059 -0.446 0.000 0.890 24 L HN 0.364 nan 8.230 nan 0.000 0.431 25 S N 0.131 115.609 115.700 -0.370 0.000 2.359 25 S HA -0.172 4.299 4.470 0.002 0.000 0.224 25 S C 1.965 176.363 174.600 -0.336 0.000 1.035 25 S CA 1.364 59.375 58.200 -0.314 0.000 1.018 25 S CB -0.453 62.562 63.200 -0.309 0.000 0.876 25 S HN 0.274 nan 8.310 nan 0.000 0.448 26 L N 1.103 122.014 121.223 -0.521 0.000 2.141 26 L HA -0.066 4.275 4.340 0.002 0.000 0.209 26 L C 2.726 179.299 176.870 -0.495 0.000 1.094 26 L CA 1.037 55.513 54.840 -0.606 0.000 0.763 26 L CB -0.496 40.958 42.059 -1.008 0.000 0.908 26 L HN 0.329 nan 8.230 nan 0.000 0.437 27 S N -0.128 115.286 115.700 -0.476 0.000 2.355 27 S HA -0.188 4.284 4.470 0.002 0.000 0.222 27 S C 2.088 176.779 174.600 0.153 0.000 1.031 27 S CA 1.243 59.505 58.200 0.104 0.000 0.993 27 S CB -0.084 63.421 63.200 0.508 0.000 0.859 27 S HN 0.278 nan 8.310 nan 0.000 0.453 28 M N 0.498 120.161 119.600 0.105 0.000 2.117 28 M HA -0.062 4.419 4.480 0.002 0.000 0.262 28 M C 2.094 178.387 176.300 -0.010 0.000 1.065 28 M CA 1.537 56.895 55.300 0.096 0.000 1.114 28 M CB -0.553 32.087 32.600 0.065 0.000 1.361 28 M HN 0.376 nan 8.290 nan 0.000 0.408 29 I N -0.236 120.263 120.570 -0.118 0.000 2.252 29 I HA -0.238 3.934 4.170 0.002 0.000 0.245 29 I C 2.475 178.472 176.117 -0.199 0.000 1.102 29 I CA 1.765 62.904 61.300 -0.268 0.000 1.385 29 I CB -0.501 37.222 38.000 -0.462 0.000 1.064 29 I HN 0.426 nan 8.210 nan 0.000 0.414 30 T N -2.621 111.882 114.554 -0.086 0.000 3.065 30 T HA 0.251 4.603 4.350 0.002 0.000 0.252 30 T C 1.609 176.341 174.700 0.052 0.000 1.099 30 T CA 0.463 62.561 62.100 -0.004 0.000 1.063 30 T CB 0.491 69.413 68.868 0.091 0.000 0.948 30 T HN 0.499 nan 8.240 nan 0.000 0.506 31 G N 1.447 110.290 108.800 0.071 0.000 2.168 31 G HA2 -0.266 3.696 3.960 0.002 0.000 0.263 31 G HA3 -0.266 3.696 3.960 0.002 0.000 0.263 31 G C -0.172 174.801 174.900 0.121 0.000 0.977 31 G CA 0.172 45.321 45.100 0.082 0.000 0.659 31 G HN 0.683 nan 8.290 nan 0.000 0.533 32 Q N 0.774 120.694 119.800 0.199 0.000 2.294 32 Q HA 0.422 4.764 4.340 0.002 0.000 0.257 32 Q C -2.353 173.848 176.000 0.335 0.000 0.955 32 Q CA -1.833 54.105 55.803 0.225 0.000 0.936 32 Q CB 1.367 30.238 28.738 0.221 0.000 1.188 32 Q HN 0.234 nan 8.270 nan 0.000 0.420 33 P HA 0.125 nan 4.420 nan 0.000 0.274 33 P C -1.136 176.370 177.300 0.344 0.000 1.237 33 P CA -0.162 63.071 63.100 0.222 0.000 0.793 33 P CB 0.451 32.190 31.700 0.064 0.000 0.977 34 F N -2.470 117.611 119.950 0.218 0.000 2.662 34 F HA 0.799 5.327 4.527 0.003 0.000 0.312 34 F C -1.014 174.865 175.800 0.133 0.000 1.113 34 F CA -0.957 57.139 58.000 0.160 0.000 0.951 34 F CB 1.206 40.364 39.000 0.264 0.000 1.344 34 F HN 0.232 nan 8.300 nan 0.000 0.462 35 T N 2.064 116.754 114.554 0.228 0.000 2.893 35 T HA 0.708 5.059 4.350 0.002 0.000 0.291 35 T C -1.619 173.240 174.700 0.265 0.000 1.028 35 T CA -0.655 61.508 62.100 0.105 0.000 0.995 35 T CB 1.375 70.270 68.868 0.047 0.000 1.051 35 T HN 0.877 nan 8.240 nan 0.000 0.470 36 I N 3.978 124.664 120.570 0.194 0.000 2.498 36 I HA 0.645 4.817 4.170 0.002 0.000 0.290 36 I C -0.232 175.933 176.117 0.080 0.000 1.032 36 I CA -0.388 61.012 61.300 0.168 0.000 1.073 36 I CB 2.055 40.184 38.000 0.214 0.000 1.251 36 I HN 0.895 nan 8.210 nan 0.000 0.426 37 T N 1.209 115.796 114.554 0.056 0.000 2.930 37 T HA 0.459 4.811 4.350 0.002 0.000 0.290 37 T C 0.253 174.966 174.700 0.022 0.000 1.052 37 T CA -0.467 61.653 62.100 0.032 0.000 1.017 37 T CB 1.586 70.470 68.868 0.027 0.000 1.137 37 T HN 0.637 nan 8.240 nan 0.000 0.511 38 S N -0.116 115.592 115.700 0.015 0.000 3.641 38 S HA -0.136 4.335 4.470 0.002 0.000 0.346 38 S C 0.365 174.967 174.600 0.003 0.000 1.074 38 S CA 0.101 58.306 58.200 0.009 0.000 1.026 38 S CB -2.028 61.178 63.200 0.009 0.000 0.908 38 S HN 0.728 nan 8.310 nan 0.000 0.479 39 I N 1.534 122.103 120.570 -0.000 0.000 2.664 39 I HA 0.059 4.231 4.170 0.002 0.000 0.284 39 I C 1.352 177.457 176.117 -0.021 0.000 1.154 39 I CA 0.318 61.606 61.300 -0.020 0.000 1.402 39 I CB 0.079 38.061 38.000 -0.029 0.000 1.395 39 I HN 0.330 nan 8.210 nan 0.000 0.545 40 R N 3.528 124.012 120.500 -0.027 0.000 3.525 40 R HA -0.250 4.091 4.340 0.002 0.000 0.276 40 R C 1.206 177.509 176.300 0.005 0.000 1.116 40 R CA 0.496 56.588 56.100 -0.013 0.000 0.745 40 R CB -1.796 28.495 30.300 -0.015 0.000 1.185 40 R HN 0.853 nan 8.270 nan 0.000 0.454 41 A N -0.094 122.728 122.820 0.004 0.000 2.067 41 A HA 0.026 4.347 4.320 0.002 0.000 0.219 41 A C 1.937 179.528 177.584 0.011 0.000 1.158 41 A CA 1.569 53.611 52.037 0.009 0.000 0.661 41 A CB 0.072 19.076 19.000 0.007 0.000 0.801 41 A HN 0.517 nan 8.150 nan 0.000 0.452 42 G N -0.939 107.867 108.800 0.011 0.000 3.434 42 G HA2 0.295 4.256 3.960 0.002 0.000 0.258 42 G HA3 0.295 4.256 3.960 0.002 0.000 0.258 42 G C 0.349 175.258 174.900 0.016 0.000 1.128 42 G CA -0.483 44.624 45.100 0.012 0.000 0.792 42 G HN 0.163 nan 8.290 nan 0.000 0.539 43 R N 0.028 120.540 120.500 0.020 0.000 2.474 43 R HA 0.526 4.868 4.340 0.002 0.000 0.295 43 R C 1.142 177.458 176.300 0.027 0.000 0.980 43 R CA -0.078 56.038 56.100 0.027 0.000 0.934 43 R CB 1.426 31.748 30.300 0.037 0.000 1.101 43 R HN 0.013 nan 8.270 nan 0.000 0.469 44 A N 2.881 125.717 122.820 0.026 0.000 1.917 44 A HA -0.174 4.148 4.320 0.002 0.000 0.219 44 A C 0.419 178.018 177.584 0.025 0.000 1.182 44 A CA 1.520 53.571 52.037 0.023 0.000 0.633 44 A CB -0.082 18.930 19.000 0.021 0.000 0.819 44 A HN 0.520 nan 8.150 nan 0.000 0.448 45 K N 0.719 121.138 120.400 0.032 0.000 2.354 45 K HA 0.319 4.640 4.320 0.002 0.000 0.257 45 K C -2.773 173.855 176.600 0.046 0.000 1.062 45 K CA -1.871 54.437 56.287 0.035 0.000 0.971 45 K CB 1.524 34.045 32.500 0.036 0.000 1.305 45 K HN 0.336 nan 8.250 nan 0.000 0.449 46 P HA 0.290 nan 4.420 nan 0.000 0.281 46 P C 0.352 177.680 177.300 0.046 0.000 1.281 46 P CA 0.042 63.165 63.100 0.039 0.000 0.811 46 P CB 1.067 32.783 31.700 0.026 0.000 1.154 47 G N -0.388 108.434 108.800 0.036 0.000 2.645 47 G HA2 -0.212 3.749 3.960 0.002 0.000 0.239 47 G HA3 -0.212 3.749 3.960 0.002 0.000 0.239 47 G C -0.810 174.134 174.900 0.074 0.000 1.331 47 G CA -0.432 44.690 45.100 0.036 0.000 0.890 47 G HN 0.583 nan 8.290 nan 0.000 0.572 48 L N 0.588 121.862 121.223 0.086 0.000 2.360 48 L HA 0.490 4.832 4.340 0.002 0.000 0.276 48 L C 1.079 178.079 176.870 0.215 0.000 1.121 48 L CA -0.398 54.552 54.840 0.183 0.000 0.845 48 L CB 0.502 42.630 42.059 0.115 0.000 1.143 48 L HN 0.446 nan 8.230 nan 0.000 0.452 49 L N 3.299 124.734 121.223 0.352 0.000 2.397 49 L HA 0.428 4.770 4.340 0.002 0.000 0.266 49 L C 1.653 178.482 176.870 -0.068 0.000 1.040 49 L CA -0.879 53.989 54.840 0.046 0.000 0.800 49 L CB 1.159 43.186 42.059 -0.053 0.000 1.324 49 L HN 0.671 nan 8.230 nan 0.000 0.469 50 R N 0.358 120.806 120.500 -0.085 0.000 2.105 50 R HA -0.184 4.158 4.340 0.002 0.000 0.239 50 R C 1.622 177.858 176.300 -0.107 0.000 1.135 50 R CA 1.584 57.644 56.100 -0.066 0.000 0.967 50 R CB -0.493 29.782 30.300 -0.042 0.000 0.861 50 R HN 0.748 nan 8.270 nan 0.000 0.442 51 Q N 1.372 121.044 119.800 -0.214 0.000 2.167 51 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 51 Q C 1.420 177.321 176.000 -0.166 0.000 0.970 51 Q CA 1.841 57.524 55.803 -0.201 0.000 0.855 51 Q CB -0.590 28.015 28.738 -0.222 0.000 0.911 51 Q HN 0.689 nan 8.270 nan 0.000 0.438 52 H N 1.004 120.063 119.070 -0.018 0.000 2.357 52 H HA 0.069 4.626 4.556 0.002 0.000 0.301 52 H C 2.348 177.653 175.328 -0.039 0.000 1.082 52 H CA 1.199 57.229 56.048 -0.030 0.000 1.342 52 H CB 0.054 29.806 29.762 -0.016 0.000 1.389 52 H HN 0.058 nan 8.280 nan 0.000 0.511 53 L N 0.257 121.524 121.223 0.074 0.000 2.083 53 L HA -0.186 4.156 4.340 0.002 0.000 0.209 53 L C 2.282 179.146 176.870 -0.011 0.000 1.083 53 L CA 1.289 56.148 54.840 0.031 0.000 0.752 53 L CB -0.542 41.533 42.059 0.026 0.000 0.899 53 L HN 0.378 nan 8.230 nan 0.000 0.433 54 T N -0.016 114.519 114.554 -0.031 0.000 2.720 54 T HA -0.192 4.160 4.350 0.002 0.000 0.268 54 T C 1.998 176.616 174.700 -0.138 0.000 1.037 54 T CA 1.398 63.460 62.100 -0.063 0.000 1.144 54 T CB -0.193 68.645 68.868 -0.049 0.000 0.864 54 T HN 0.475 nan 8.240 nan 0.000 0.444 55 A N 0.841 123.590 122.820 -0.119 0.000 1.930 55 A HA -0.008 4.313 4.320 0.002 0.000 0.217 55 A C 2.580 180.053 177.584 -0.185 0.000 1.175 55 A CA 1.143 53.073 52.037 -0.178 0.000 0.627 55 A CB -0.901 18.025 19.000 -0.125 0.000 0.815 55 A HN 0.357 nan 8.150 nan 0.000 0.443 56 V N 0.172 120.023 119.914 -0.104 0.000 2.343 56 V HA -0.273 3.849 4.120 0.002 0.000 0.247 56 V C 2.446 178.522 176.094 -0.030 0.000 1.051 56 V CA 2.377 64.636 62.300 -0.069 0.000 1.036 56 V CB -0.645 31.176 31.823 -0.003 0.000 0.654 56 V HN 0.540 nan 8.190 nan 0.000 0.451 57 K N 0.065 120.435 120.400 -0.051 0.000 2.097 57 K HA -0.070 4.251 4.320 0.002 0.000 0.205 57 K C 2.312 178.846 176.600 -0.110 0.000 1.050 57 K CA 1.329 57.599 56.287 -0.029 0.000 0.938 57 K CB -0.376 32.123 32.500 -0.002 0.000 0.718 57 K HN 0.471 nan 8.250 nan 0.000 0.442 58 A N 1.592 124.195 122.820 -0.362 0.000 1.877 58 A HA -0.128 4.194 4.320 0.002 0.000 0.216 58 A C 2.381 179.703 177.584 -0.437 0.000 1.186 58 A CA 1.863 53.394 52.037 -0.843 0.000 0.620 58 A CB -0.714 17.417 19.000 -1.449 0.000 0.822 58 A HN 0.325 nan 8.150 nan 0.000 0.443 59 A N -0.887 121.775 122.820 -0.264 0.000 1.877 59 A HA -0.110 4.212 4.320 0.002 0.000 0.216 59 A C 2.305 179.961 177.584 0.120 0.000 1.186 59 A CA 2.378 54.365 52.037 -0.084 0.000 0.620 59 A CB -1.420 17.500 19.000 -0.133 0.000 0.822 59 A HN 0.437 nan 8.150 nan 0.000 0.443 60 T N -0.497 114.166 114.554 0.180 0.000 2.699 60 T HA -0.197 4.155 4.350 0.002 0.000 0.268 60 T C 1.836 176.585 174.700 0.082 0.000 1.036 60 T CA 1.716 63.909 62.100 0.154 0.000 1.147 60 T CB -0.251 68.689 68.868 0.120 0.000 0.862 60 T HN 0.712 nan 8.240 nan 0.000 0.446 61 E N 0.284 120.534 120.200 0.083 0.000 2.110 61 E HA -0.067 4.284 4.350 0.002 0.000 0.193 61 E C 1.941 178.611 176.600 0.117 0.000 0.988 61 E CA 0.835 57.326 56.400 0.151 0.000 0.804 61 E CB -0.172 29.710 29.700 0.304 0.000 0.745 61 E HN 0.470 nan 8.360 nan 0.000 0.458 62 I N 0.171 120.717 120.570 -0.040 0.000 2.928 62 I HA -0.149 4.022 4.170 0.002 0.000 0.266 62 I C 1.670 177.808 176.117 0.035 0.000 1.234 62 I CA 0.416 61.641 61.300 -0.126 0.000 1.483 62 I CB 0.314 38.134 38.000 -0.300 0.000 1.097 62 I HN 0.390 nan 8.210 nan 0.000 0.455 63 C N -1.584 117.748 119.300 0.053 0.000 3.512 63 C HA 0.612 5.074 4.460 0.002 0.000 0.276 63 C C 1.458 176.457 174.990 0.015 0.000 1.592 63 C CA -0.229 58.820 59.018 0.051 0.000 1.803 63 C CB -0.470 27.309 27.740 0.065 0.000 2.996 63 C HN 0.549 nan 8.230 nan 0.000 0.590 64 G N 1.887 110.702 108.800 0.023 0.000 2.323 64 G HA2 0.178 4.140 3.960 0.002 0.000 0.292 64 G HA3 0.178 4.140 3.960 0.002 0.000 0.292 64 G C 0.357 175.209 174.900 -0.080 0.000 1.040 64 G CA 0.589 45.686 45.100 -0.006 0.000 0.942 64 G HN 1.730 nan 8.290 nan 0.000 0.506 65 A N -0.377 122.357 122.820 -0.144 0.000 2.386 65 A HA 0.729 5.050 4.320 0.002 0.000 0.248 65 A C 0.828 178.259 177.584 -0.255 0.000 1.082 65 A CA 0.840 52.671 52.037 -0.342 0.000 0.789 65 A CB 0.571 19.134 19.000 -0.728 0.000 1.025 65 A HN 0.777 nan 8.150 nan 0.000 0.490 66 T N 1.252 115.630 114.554 -0.294 0.000 2.799 66 T HA 0.538 4.889 4.350 0.002 0.000 0.286 66 T C -0.377 174.188 174.700 -0.225 0.000 0.973 66 T CA -0.186 61.795 62.100 -0.197 0.000 1.035 66 T CB 0.779 69.557 68.868 -0.151 0.000 0.932 66 T HN 0.497 nan 8.240 nan 0.000 0.469 67 V N 3.277 123.115 119.914 -0.126 0.000 2.876 67 V HA 0.557 4.678 4.120 0.002 0.000 0.312 67 V C -0.458 175.608 176.094 -0.046 0.000 1.085 67 V CA -1.045 61.209 62.300 -0.077 0.000 0.945 67 V CB 2.365 34.190 31.823 0.003 0.000 1.017 67 V HN 0.845 nan 8.190 nan 0.000 0.428 68 E N 1.212 121.390 120.200 -0.038 0.000 2.266 68 E HA 0.604 4.955 4.350 0.002 0.000 0.268 68 E C 0.537 177.130 176.600 -0.012 0.000 0.879 68 E CA -0.218 56.167 56.400 -0.025 0.000 0.762 68 E CB 1.973 31.654 29.700 -0.031 0.000 1.199 68 E HN 1.134 nan 8.360 nan 0.000 0.422 69 G N 1.555 110.354 108.800 -0.003 0.000 2.143 69 G HA2 -0.310 3.652 3.960 0.002 0.000 0.249 69 G HA3 -0.310 3.652 3.960 0.002 0.000 0.249 69 G C 0.364 175.272 174.900 0.014 0.000 0.981 69 G CA 0.087 45.189 45.100 0.004 0.000 0.665 69 G HN 0.651 nan 8.290 nan 0.000 0.528 70 A N 0.086 122.916 122.820 0.017 0.000 3.091 70 A HA 0.661 4.983 4.320 0.002 0.000 0.264 70 A C 0.380 177.979 177.584 0.026 0.000 1.673 70 A CA 0.473 52.527 52.037 0.027 0.000 1.362 70 A CB -0.026 18.996 19.000 0.036 0.000 1.137 70 A HN 0.508 nan 8.150 nan 0.000 0.617 71 E N -0.094 120.122 120.200 0.026 0.000 2.367 71 E HA 0.520 4.871 4.350 0.002 0.000 0.273 71 E C -0.836 175.783 176.600 0.031 0.000 0.903 71 E CA -0.692 55.722 56.400 0.024 0.000 0.764 71 E CB 1.631 31.342 29.700 0.018 0.000 1.252 71 E HN 0.464 nan 8.360 nan 0.000 0.446 72 L N 1.797 123.037 121.223 0.029 0.000 2.525 72 L HA 0.175 4.516 4.340 0.002 0.000 0.278 72 L C 1.457 178.347 176.870 0.034 0.000 1.218 72 L CA 1.234 56.094 54.840 0.034 0.000 0.878 72 L CB -0.080 41.993 42.059 0.024 0.000 1.127 72 L HN 0.995 nan 8.230 nan 0.000 0.492 73 G N 1.923 110.749 108.800 0.044 0.000 2.205 73 G HA2 -0.320 3.641 3.960 0.002 0.000 0.261 73 G HA3 -0.320 3.641 3.960 0.002 0.000 0.261 73 G C 0.477 175.396 174.900 0.032 0.000 0.980 73 G CA 0.375 45.498 45.100 0.038 0.000 0.632 73 G HN 0.697 nan 8.290 nan 0.000 0.533 74 S N -0.084 115.635 115.700 0.032 0.000 2.549 74 S HA 0.398 4.869 4.470 0.002 0.000 0.286 74 S C 1.207 175.821 174.600 0.022 0.000 1.314 74 S CA 0.789 59.004 58.200 0.024 0.000 1.062 74 S CB 0.814 64.028 63.200 0.022 0.000 0.865 74 S HN 0.458 nan 8.310 nan 0.000 0.498 75 Q N 2.264 122.074 119.800 0.016 0.000 2.247 75 Q HA 0.233 4.575 4.340 0.002 0.000 0.204 75 Q C 0.315 176.323 176.000 0.013 0.000 0.872 75 Q CA 0.011 55.822 55.803 0.013 0.000 0.951 75 Q CB 0.513 29.258 28.738 0.012 0.000 1.099 75 Q HN 0.551 nan 8.270 nan 0.000 0.501 76 R N 0.927 121.435 120.500 0.014 0.000 2.574 76 R HA 0.493 4.834 4.340 0.002 0.000 0.288 76 R C -2.076 174.230 176.300 0.010 0.000 1.004 76 R CA -0.665 55.444 56.100 0.014 0.000 0.895 76 R CB 1.349 31.655 30.300 0.010 0.000 1.191 76 R HN 0.043 nan 8.270 nan 0.000 0.444 77 L N 5.033 126.262 121.223 0.010 0.000 2.386 77 L HA 0.578 4.919 4.340 0.002 0.000 0.271 77 L C -1.783 175.048 176.870 -0.065 0.000 0.993 77 L CA -0.632 54.200 54.840 -0.014 0.000 0.819 77 L CB 1.956 44.016 42.059 0.001 0.000 1.294 77 L HN 0.715 nan 8.230 nan 0.000 0.414 78 L N 4.736 125.907 121.223 -0.086 0.000 2.356 78 L HA 0.614 4.955 4.340 0.002 0.000 0.277 78 L C -1.826 174.951 176.870 -0.156 0.000 0.996 78 L CA -0.513 54.242 54.840 -0.141 0.000 0.822 78 L CB 1.508 43.517 42.059 -0.083 0.000 1.256 78 L HN 0.727 nan 8.230 nan 0.000 0.413 79 F N 5.394 125.026 119.950 -0.529 0.000 2.507 79 F HA 0.537 5.066 4.527 0.003 0.000 0.328 79 F C -0.620 175.008 175.800 -0.286 0.000 1.136 79 F CA -0.582 57.142 58.000 -0.459 0.000 0.930 79 F CB 1.125 39.682 39.000 -0.739 0.000 1.166 79 F HN 0.488 nan 8.300 nan 0.000 0.436 80 R N 8.461 128.620 120.500 -0.570 0.000 2.310 80 R HA 0.469 4.810 4.340 0.002 0.000 0.316 80 R C -2.922 173.057 176.300 -0.536 0.000 1.004 80 R CA -2.060 53.811 56.100 -0.381 0.000 0.900 80 R CB 1.174 31.341 30.300 -0.223 0.000 1.152 80 R HN 0.340 nan 8.270 nan 0.000 0.513 81 P HA 0.217 nan 4.420 nan 0.000 0.277 81 P C -0.424 176.786 177.300 -0.150 0.000 1.240 81 P CA -0.123 62.781 63.100 -0.326 0.000 0.798 81 P CB 1.737 33.445 31.700 0.012 0.000 0.979 82 G N 0.742 109.476 108.800 -0.111 0.000 2.736 82 G HA2 0.389 4.350 3.960 0.002 0.000 0.229 82 G HA3 0.389 4.350 3.960 0.002 0.000 0.229 82 G C -0.701 174.199 174.900 0.000 0.000 1.380 82 G CA -0.414 44.659 45.100 -0.046 0.000 1.040 82 G HN 0.420 nan 8.290 nan 0.000 0.568 83 T N 0.693 115.258 114.554 0.019 0.000 2.851 83 T HA 0.336 4.688 4.350 0.002 0.000 0.298 83 T C 0.421 175.158 174.700 0.062 0.000 0.977 83 T CA -0.252 61.874 62.100 0.043 0.000 1.126 83 T CB 1.363 70.258 68.868 0.047 0.000 0.916 83 T HN 0.264 nan 8.240 nan 0.000 0.529 84 V N 5.941 125.901 119.914 0.077 0.000 2.585 84 V HA 0.247 4.369 4.120 0.002 0.000 0.296 84 V C 0.702 176.867 176.094 0.117 0.000 1.035 84 V CA -0.073 62.283 62.300 0.094 0.000 1.084 84 V CB -0.149 31.737 31.823 0.104 0.000 0.953 84 V HN 0.787 nan 8.190 nan 0.000 0.483 85 R N 4.306 124.893 120.500 0.145 0.000 2.686 85 R HA 0.650 4.992 4.340 0.002 0.000 0.286 85 R C -0.061 176.385 176.300 0.243 0.000 0.969 85 R CA -0.452 55.749 56.100 0.167 0.000 0.898 85 R CB 1.260 31.646 30.300 0.145 0.000 1.183 85 R HN 0.670 nan 8.270 nan 0.000 0.456 86 G N -0.145 108.769 108.800 0.189 0.000 2.651 86 G HA2 0.514 4.475 3.960 0.002 0.000 0.260 86 G HA3 0.514 4.475 3.960 0.002 0.000 0.260 86 G C -0.198 174.786 174.900 0.139 0.000 1.216 86 G CA 0.059 45.282 45.100 0.205 0.000 0.913 86 G HN 0.944 nan 8.290 nan 0.000 0.535 87 G N -0.869 107.956 108.800 0.042 0.000 2.343 87 G HA2 0.351 4.312 3.960 0.002 0.000 0.289 87 G HA3 0.351 4.312 3.960 0.002 0.000 0.289 87 G C -2.074 172.583 174.900 -0.405 0.000 1.295 87 G CA -0.744 44.184 45.100 -0.286 0.000 0.869 87 G HN 0.596 nan 8.290 nan 0.000 0.522 88 D N 0.355 120.437 120.400 -0.530 0.000 2.392 88 D HA 0.621 5.263 4.640 0.002 0.000 0.228 88 D C -1.061 174.931 176.300 -0.514 0.000 1.074 88 D CA 0.220 54.003 54.000 -0.362 0.000 0.838 88 D CB 0.872 41.546 40.800 -0.211 0.000 1.067 88 D HN 0.289 nan 8.370 nan 0.000 0.511 89 Y N 1.277 121.470 120.300 -0.177 0.000 2.429 89 Y HA 0.590 5.141 4.550 0.002 0.000 0.342 89 Y C 0.316 175.886 175.900 -0.551 0.000 1.004 89 Y CA -0.937 56.923 58.100 -0.400 0.000 1.075 89 Y CB 1.667 39.875 38.460 -0.421 0.000 1.214 89 Y HN -0.009 nan 8.280 nan 0.000 0.455 90 R N 2.495 122.659 120.500 -0.560 0.000 2.476 90 R HA 0.625 4.967 4.340 0.002 0.000 0.305 90 R C -1.880 174.061 176.300 -0.597 0.000 0.965 90 R CA -0.461 55.360 56.100 -0.466 0.000 0.867 90 R CB 1.236 31.411 30.300 -0.209 0.000 1.176 90 R HN 0.405 nan 8.270 nan 0.000 0.447 91 F N 0.738 120.716 119.950 0.047 0.000 2.579 91 F HA 0.802 5.330 4.527 0.002 0.000 0.324 91 F C -0.058 175.748 175.800 0.010 0.000 1.058 91 F CA -1.283 56.733 58.000 0.026 0.000 0.944 91 F CB 2.188 41.195 39.000 0.011 0.000 1.245 91 F HN 0.493 nan 8.300 nan 0.000 0.477 92 A N 2.113 125.061 122.820 0.215 0.000 2.385 92 A HA 0.640 4.962 4.320 0.002 0.000 0.290 92 A C -0.311 177.320 177.584 0.077 0.000 1.094 92 A CA -0.253 51.848 52.037 0.107 0.000 0.729 92 A CB 0.786 19.829 19.000 0.072 0.000 1.194 92 A HN 0.955 nan 8.150 nan 0.000 0.442 93 I N 2.153 122.753 120.570 0.050 0.000 3.939 93 I HA 0.420 4.592 4.170 0.002 0.000 0.313 93 I C 1.095 177.216 176.117 0.008 0.000 1.274 93 I CA 1.249 62.560 61.300 0.019 0.000 1.301 93 I CB 0.250 38.252 38.000 0.004 0.000 1.105 93 I HN 1.128 nan 8.210 nan 0.000 0.427 94 G N 0.802 109.610 108.800 0.014 0.000 2.750 94 G HA2 -0.351 3.611 3.960 0.002 0.000 0.228 94 G HA3 -0.351 3.611 3.960 0.002 0.000 0.228 94 G C 0.654 175.557 174.900 0.006 0.000 1.367 94 G CA 0.158 45.263 45.100 0.007 0.000 0.871 94 G HN 0.540 nan 8.290 nan 0.000 0.560 95 S N -0.804 114.896 115.700 -0.000 0.000 2.442 95 S HA 0.158 4.630 4.470 0.002 0.000 0.236 95 S C 2.575 177.178 174.600 0.006 0.000 1.007 95 S CA 1.808 60.007 58.200 -0.003 0.000 0.965 95 S CB -0.318 62.865 63.200 -0.028 0.000 0.773 95 S HN 2.181 nan 8.310 nan 0.000 0.504 96 A N 1.412 124.229 122.820 -0.004 0.000 2.067 96 A HA 0.484 4.806 4.320 0.002 0.000 0.219 96 A C 1.286 178.872 177.584 0.003 0.000 1.158 96 A CA 0.974 53.006 52.037 -0.009 0.000 0.661 96 A CB -0.831 18.144 19.000 -0.040 0.000 0.801 96 A HN 0.752 nan 8.150 nan 0.000 0.452 97 G N -1.952 106.854 108.800 0.010 0.000 3.022 97 G HA2 0.466 4.428 3.960 0.002 0.000 0.284 97 G HA3 0.466 4.428 3.960 0.002 0.000 0.284 97 G C -0.824 174.091 174.900 0.025 0.000 1.375 97 G CA 0.352 45.455 45.100 0.005 0.000 0.902 97 G HN 0.461 nan 8.290 nan 0.000 0.538 98 S N -1.397 114.306 115.700 0.005 0.000 2.478 98 S HA 0.338 4.810 4.470 0.002 0.000 0.312 98 S C 1.250 175.840 174.600 -0.017 0.000 1.094 98 S CA -0.482 57.715 58.200 -0.004 0.000 1.081 98 S CB 0.713 63.902 63.200 -0.019 0.000 1.007 98 S HN 0.645 nan 8.310 nan 0.000 0.475 99 C N 3.481 122.770 119.300 -0.018 0.000 2.401 99 C HA -0.102 4.359 4.460 0.002 0.000 0.276 99 C C 2.951 177.929 174.990 -0.019 0.000 1.233 99 C CA 1.704 60.714 59.018 -0.012 0.000 1.753 99 C CB -1.789 25.936 27.740 -0.026 0.000 2.029 99 C HN 1.025 nan 8.230 nan 0.000 0.478 100 T N -0.814 113.718 114.554 -0.037 0.000 2.995 100 T HA 0.027 4.379 4.350 0.002 0.000 0.269 100 T C 1.497 176.171 174.700 -0.043 0.000 1.091 100 T CA 0.913 62.991 62.100 -0.037 0.000 1.128 100 T CB -0.398 68.440 68.868 -0.050 0.000 0.891 100 T HN 0.515 nan 8.240 nan 0.000 0.492 101 L N 0.569 121.761 121.223 -0.051 0.000 2.179 101 L HA 0.049 4.390 4.340 0.002 0.000 0.208 101 L C 2.781 179.605 176.870 -0.077 0.000 1.096 101 L CA 0.428 55.229 54.840 -0.065 0.000 0.779 101 L CB -0.460 41.564 42.059 -0.059 0.000 0.922 101 L HN 0.174 nan 8.230 nan 0.000 0.443 102 V N 0.273 120.147 119.914 -0.067 0.000 2.358 102 V HA -0.275 3.846 4.120 0.002 0.000 0.246 102 V C 2.404 178.443 176.094 -0.092 0.000 1.047 102 V CA 1.536 63.776 62.300 -0.099 0.000 1.035 102 V CB -0.347 31.435 31.823 -0.068 0.000 0.658 102 V HN 0.339 nan 8.190 nan 0.000 0.452 103 L N -0.286 120.914 121.223 -0.038 0.000 2.046 103 L HA -0.253 4.088 4.340 0.002 0.000 0.208 103 L C 2.665 179.495 176.870 -0.067 0.000 1.077 103 L CA 1.965 56.791 54.840 -0.023 0.000 0.747 103 L CB -0.637 41.428 42.059 0.011 0.000 0.896 103 L HN 0.395 nan 8.230 nan 0.000 0.432 104 Q N -0.393 119.365 119.800 -0.070 0.000 2.181 104 Q HA -0.202 4.140 4.340 0.002 0.000 0.205 104 Q C 1.937 177.844 176.000 -0.154 0.000 0.980 104 Q CA 2.048 57.798 55.803 -0.088 0.000 0.862 104 Q CB 0.045 28.738 28.738 -0.076 0.000 0.905 104 Q HN 0.481 nan 8.270 nan 0.000 0.429 105 T N 0.048 114.502 114.554 -0.167 0.000 2.770 105 T HA -0.096 4.255 4.350 0.002 0.000 0.263 105 T C 1.790 176.342 174.700 -0.246 0.000 1.039 105 T CA 1.582 63.553 62.100 -0.213 0.000 1.142 105 T CB -0.088 68.650 68.868 -0.217 0.000 0.868 105 T HN 0.412 nan 8.240 nan 0.000 0.435 106 V N -0.604 119.174 119.914 -0.226 0.000 2.992 106 V HA 0.274 4.396 4.120 0.002 0.000 0.250 106 V C 2.217 178.154 176.094 -0.261 0.000 1.090 106 V CA 0.580 62.743 62.300 -0.228 0.000 1.101 106 V CB -1.006 30.699 31.823 -0.197 0.000 0.743 106 V HN 0.346 nan 8.190 nan 0.000 0.468 107 L N 0.207 121.261 121.223 -0.282 0.000 2.083 107 L HA -0.007 4.335 4.340 0.002 0.000 0.209 107 L C 0.092 176.348 176.870 -1.023 0.000 1.083 107 L CA 1.765 56.374 54.840 -0.384 0.000 0.752 107 L CB -1.694 40.275 42.059 -0.150 0.000 0.899 107 L HN 0.354 nan 8.230 nan 0.000 0.433 108 P HA -0.151 nan 4.420 nan 0.000 0.218 108 P C 1.390 178.300 177.300 -0.651 0.000 1.149 108 P CA 1.602 63.668 63.100 -1.723 0.000 0.817 108 P CB 0.028 31.168 31.700 -0.932 0.000 0.785 109 A N -0.569 122.038 122.820 -0.354 0.000 1.930 109 A HA -0.105 4.216 4.320 0.002 0.000 0.217 109 A C 2.070 179.687 177.584 0.054 0.000 1.175 109 A CA 1.184 53.179 52.037 -0.070 0.000 0.627 109 A CB -1.574 17.371 19.000 -0.093 0.000 0.815 109 A HN 0.130 nan 8.150 nan 0.000 0.443 110 L N -1.514 119.664 121.223 -0.076 0.000 2.376 110 L HA -0.137 4.204 4.340 0.002 0.000 0.219 110 L C 2.065 179.040 176.870 0.175 0.000 1.133 110 L CA 0.102 54.977 54.840 0.058 0.000 0.816 110 L CB -0.436 41.651 42.059 0.047 0.000 0.933 110 L HN 0.551 nan 8.230 nan 0.000 0.449 111 W N -0.452 120.915 121.300 0.111 0.000 2.421 111 W HA -0.111 4.552 4.660 0.004 0.000 0.270 111 W C 1.546 177.932 176.519 -0.221 0.000 1.233 111 W CA 0.512 57.813 57.345 -0.074 0.000 1.226 111 W CB -0.797 28.580 29.460 -0.138 0.000 1.121 111 W HN 0.139 nan 8.180 nan 0.000 0.579 112 F N -0.592 119.504 119.950 0.243 0.000 2.654 112 F HA 0.474 5.003 4.527 0.003 0.000 0.303 112 F C 1.375 177.249 175.800 0.124 0.000 1.099 112 F CA -0.567 57.542 58.000 0.181 0.000 1.270 112 F CB -0.735 38.367 39.000 0.171 0.000 1.024 112 F HN -0.315 nan 8.300 nan 0.000 0.548 113 A N 0.037 123.002 122.820 0.241 0.000 2.327 113 A HA 0.162 4.483 4.320 0.002 0.000 0.255 113 A C 1.149 178.816 177.584 0.139 0.000 1.099 113 A CA -0.188 51.956 52.037 0.179 0.000 0.801 113 A CB 0.222 19.321 19.000 0.165 0.000 1.062 113 A HN 0.204 nan 8.150 nan 0.000 0.496 114 D N -0.229 120.241 120.400 0.117 0.000 2.178 114 D HA 0.159 4.801 4.640 0.002 0.000 0.202 114 D C 0.978 177.320 176.300 0.069 0.000 0.974 114 D CA 1.960 56.012 54.000 0.087 0.000 0.841 114 D CB -0.072 40.773 40.800 0.074 0.000 0.953 114 D HN 0.694 nan 8.370 nan 0.000 0.478 115 G N -0.825 108.020 108.800 0.074 0.000 2.788 115 G HA2 0.523 4.485 3.960 0.002 0.000 0.293 115 G HA3 0.523 4.485 3.960 0.002 0.000 0.293 115 G C -2.928 172.012 174.900 0.067 0.000 1.392 115 G CA -1.084 44.049 45.100 0.055 0.000 0.810 115 G HN -0.198 nan 8.290 nan 0.000 0.508 116 P HA 0.467 nan 4.420 nan 0.000 0.274 116 P C -0.592 176.751 177.300 0.073 0.000 1.246 116 P CA -0.238 62.899 63.100 0.062 0.000 0.795 116 P CB 1.367 33.089 31.700 0.037 0.000 1.006 117 S N -0.183 115.574 115.700 0.095 0.000 2.588 117 S HA 0.639 5.110 4.470 0.002 0.000 0.275 117 S C -0.922 173.737 174.600 0.099 0.000 1.130 117 S CA -0.780 57.490 58.200 0.116 0.000 0.855 117 S CB 2.015 65.346 63.200 0.219 0.000 1.116 117 S HN 0.448 nan 8.310 nan 0.000 0.472 118 R N 1.167 121.717 120.500 0.083 0.000 2.561 118 R HA 0.742 5.083 4.340 0.002 0.000 0.297 118 R C -2.061 174.303 176.300 0.106 0.000 0.969 118 R CA -0.458 55.682 56.100 0.067 0.000 0.879 118 R CB 1.185 31.491 30.300 0.011 0.000 1.178 118 R HN 0.483 nan 8.270 nan 0.000 0.445 119 V N 3.584 123.564 119.914 0.110 0.000 2.531 119 V HA 0.358 4.479 4.120 0.002 0.000 0.301 119 V C -0.606 175.526 176.094 0.064 0.000 1.034 119 V CA -0.735 61.639 62.300 0.124 0.000 0.865 119 V CB 1.610 33.550 31.823 0.195 0.000 0.995 119 V HN 0.810 nan 8.190 nan 0.000 0.424 120 E N 3.619 123.824 120.200 0.009 0.000 2.187 120 E HA 0.734 5.086 4.350 0.002 0.000 0.268 120 E C -1.754 174.864 176.600 0.029 0.000 0.896 120 E CA -0.476 55.925 56.400 0.002 0.000 0.766 120 E CB 2.138 31.818 29.700 -0.033 0.000 1.142 120 E HN 0.486 nan 8.360 nan 0.000 0.408 121 V N 3.254 123.203 119.914 0.057 0.000 2.656 121 V HA 0.415 4.537 4.120 0.002 0.000 0.307 121 V C -0.326 175.791 176.094 0.039 0.000 1.051 121 V CA -0.816 61.539 62.300 0.092 0.000 0.893 121 V CB 1.749 33.642 31.823 0.115 0.000 0.999 121 V HN 0.786 nan 8.190 nan 0.000 0.426 122 S N 2.341 118.067 115.700 0.042 0.000 2.549 122 S HA 1.021 5.493 4.470 0.002 0.000 0.297 122 S C 0.074 174.684 174.600 0.017 0.000 1.115 122 S CA 0.129 58.338 58.200 0.015 0.000 1.059 122 S CB 2.008 65.215 63.200 0.011 0.000 1.046 122 S HN 1.930 nan 8.310 nan 0.000 0.506 123 G N 0.512 109.313 108.800 0.002 0.000 2.334 123 G HA2 0.408 4.370 3.960 0.002 0.000 0.249 123 G HA3 0.408 4.370 3.960 0.002 0.000 0.249 123 G C -0.151 174.747 174.900 -0.004 0.000 1.327 123 G CA -0.437 44.666 45.100 0.005 0.000 0.979 123 G HN 1.303 nan 8.290 nan 0.000 0.471 124 G N -0.745 108.063 108.800 0.013 0.000 2.432 124 G HA2 0.560 4.521 3.960 0.002 0.000 0.257 124 G HA3 0.560 4.521 3.960 0.002 0.000 0.257 124 G C 0.998 175.889 174.900 -0.015 0.000 1.238 124 G CA 1.312 46.428 45.100 0.025 0.000 0.838 124 G HN 1.682 nan 8.290 nan 0.000 0.547 125 T N -1.511 113.007 114.554 -0.061 0.000 2.954 125 T HA 0.177 4.528 4.350 0.002 0.000 0.252 125 T C 0.281 174.916 174.700 -0.107 0.000 0.983 125 T CA 0.151 62.181 62.100 -0.116 0.000 0.941 125 T CB 0.570 69.313 68.868 -0.207 0.000 1.141 125 T HN 0.334 nan 8.240 nan 0.000 0.500 126 D N 2.320 122.679 120.400 -0.068 0.000 2.607 126 D HA 0.308 4.950 4.640 0.002 0.000 0.318 126 D C -0.879 175.533 176.300 0.187 0.000 1.212 126 D CA -0.422 53.598 54.000 0.034 0.000 0.861 126 D CB 0.298 41.059 40.800 -0.065 0.000 1.064 126 D HN 0.218 nan 8.370 nan 0.000 0.500 127 N N 1.206 119.976 118.700 0.118 0.000 2.443 127 N HA 0.209 4.951 4.740 0.002 0.000 0.295 127 N C -1.773 173.734 175.510 -0.007 0.000 1.076 127 N CA -2.068 50.980 53.050 -0.002 0.000 0.919 127 N CB 2.138 40.608 38.487 -0.029 0.000 1.176 127 N HN -0.130 nan 8.380 nan 0.000 0.487 128 P HA -0.003 nan 4.420 nan 0.000 0.219 128 P C -0.088 177.131 177.300 -0.133 0.000 1.146 128 P CA 1.152 64.132 63.100 -0.201 0.000 0.808 128 P CB 0.337 31.858 31.700 -0.300 0.000 0.779 129 S N -1.184 114.442 115.700 -0.125 0.000 2.457 129 S HA 0.622 5.094 4.470 0.002 0.000 0.237 129 S C 0.062 174.625 174.600 -0.062 0.000 1.213 129 S CA -0.347 57.809 58.200 -0.074 0.000 1.218 129 S CB 0.251 63.426 63.200 -0.042 0.000 0.922 129 S HN 0.120 nan 8.310 nan 0.000 0.488 130 A N 2.276 125.052 122.820 -0.073 0.000 2.587 130 A HA 0.844 5.166 4.320 0.002 0.000 0.293 130 A C -3.216 174.257 177.584 -0.184 0.000 1.087 130 A CA -1.822 50.152 52.037 -0.106 0.000 0.692 130 A CB 1.016 19.971 19.000 -0.076 0.000 1.291 130 A HN 0.127 nan 8.150 nan 0.000 0.407 131 P HA 0.400 nan 4.420 nan 0.000 0.281 131 P C -2.770 174.359 177.300 -0.285 0.000 1.252 131 P CA -1.190 61.702 63.100 -0.346 0.000 0.778 131 P CB 0.167 31.758 31.700 -0.181 0.000 0.895 132 P HA 0.031 nan 4.420 nan 0.000 0.272 132 P C 0.917 178.118 177.300 -0.164 0.000 1.223 132 P CA 0.050 62.907 63.100 -0.406 0.000 0.784 132 P CB 0.379 31.668 31.700 -0.685 0.000 0.923 133 A N 2.342 125.079 122.820 -0.138 0.000 1.940 133 A HA -0.235 4.087 4.320 0.002 0.000 0.219 133 A C 1.704 179.256 177.584 -0.053 0.000 1.176 133 A CA 1.988 53.976 52.037 -0.081 0.000 0.631 133 A CB -1.266 17.670 19.000 -0.107 0.000 0.814 133 A HN 0.466 nan 8.150 nan 0.000 0.446 134 D N -1.455 118.909 120.400 -0.060 0.000 2.178 134 D HA -0.097 4.545 4.640 0.002 0.000 0.202 134 D C 1.525 177.804 176.300 -0.036 0.000 0.974 134 D CA 0.983 54.959 54.000 -0.040 0.000 0.841 134 D CB -0.352 40.434 40.800 -0.022 0.000 0.953 134 D HN 0.525 nan 8.370 nan 0.000 0.478 135 F N 1.070 120.906 119.950 -0.191 0.000 2.146 135 F HA -0.086 4.443 4.527 0.004 0.000 0.298 135 F C 2.071 177.788 175.800 -0.138 0.000 1.096 135 F CA 1.054 58.941 58.000 -0.189 0.000 1.275 135 F CB -0.117 38.734 39.000 -0.248 0.000 1.008 135 F HN -0.132 nan 8.300 nan 0.000 0.480 136 I N 0.244 120.852 120.570 0.063 0.000 2.163 136 I HA -0.319 3.852 4.170 0.002 0.000 0.243 136 I C 2.697 178.746 176.117 -0.113 0.000 1.085 136 I CA 1.753 63.044 61.300 -0.016 0.000 1.347 136 I CB -0.579 37.446 38.000 0.041 0.000 1.044 136 I HN 0.128 nan 8.210 nan 0.000 0.408 137 R N 1.114 121.562 120.500 -0.087 0.000 2.075 137 R HA -0.102 4.239 4.340 0.002 0.000 0.232 137 R C 2.235 178.461 176.300 -0.123 0.000 1.126 137 R CA 1.444 57.495 56.100 -0.083 0.000 0.963 137 R CB 0.027 30.294 30.300 -0.055 0.000 0.858 137 R HN 0.288 nan 8.270 nan 0.000 0.435 138 R N -0.998 119.403 120.500 -0.165 0.000 2.282 138 R HA 0.141 4.482 4.340 0.002 0.000 0.195 138 R C 1.584 177.733 176.300 -0.252 0.000 0.909 138 R CA 0.151 56.151 56.100 -0.168 0.000 1.039 138 R CB 0.841 31.069 30.300 -0.121 0.000 1.015 138 R HN 0.092 nan 8.270 nan 0.000 0.513 139 V N -0.095 119.561 119.914 -0.430 0.000 2.840 139 V HA -0.027 4.095 4.120 0.002 0.000 0.234 139 V C 1.555 177.348 176.094 -0.503 0.000 1.159 139 V CA 0.408 62.364 62.300 -0.574 0.000 1.194 139 V CB -0.127 31.022 31.823 -1.123 0.000 0.971 139 V HN 0.079 nan 8.190 nan 0.000 0.494 140 L N 0.612 121.495 121.223 -0.567 0.000 2.044 140 L HA 0.004 4.345 4.340 0.002 0.000 0.205 140 L C 2.282 179.041 176.870 -0.186 0.000 1.075 140 L CA 2.022 56.675 54.840 -0.313 0.000 0.747 140 L CB -0.648 41.298 42.059 -0.189 0.000 0.903 140 L HN 0.350 nan 8.230 nan 0.000 0.435 141 E N -0.371 119.733 120.200 -0.160 0.000 2.110 141 E HA -0.188 4.163 4.350 0.002 0.000 0.193 141 E C -0.592 175.932 176.600 -0.127 0.000 0.988 141 E CA 1.420 57.751 56.400 -0.116 0.000 0.804 141 E CB -0.866 28.789 29.700 -0.074 0.000 0.745 141 E HN 0.489 nan 8.360 nan 0.000 0.458 142 P HA -0.138 nan 4.420 nan 0.000 0.218 142 P C 1.159 178.392 177.300 -0.113 0.000 1.149 142 P CA 1.056 64.093 63.100 -0.105 0.000 0.817 142 P CB 0.073 31.710 31.700 -0.104 0.000 0.785 143 L N -1.698 119.448 121.223 -0.129 0.000 2.072 143 L HA -0.090 4.252 4.340 0.002 0.000 0.205 143 L C 2.410 179.196 176.870 -0.140 0.000 1.079 143 L CA 1.009 55.780 54.840 -0.115 0.000 0.752 143 L CB -0.984 41.008 42.059 -0.112 0.000 0.906 143 L HN -0.063 nan 8.230 nan 0.000 0.436 144 L N 0.063 121.179 121.223 -0.178 0.000 2.042 144 L HA -0.242 4.099 4.340 0.002 0.000 0.210 144 L C 2.932 179.594 176.870 -0.348 0.000 1.076 144 L CA 1.321 55.996 54.840 -0.274 0.000 0.749 144 L CB -0.843 41.028 42.059 -0.313 0.000 0.893 144 L HN 0.268 nan 8.230 nan 0.000 0.432 145 A N 0.132 122.771 122.820 -0.302 0.000 1.940 145 A HA -0.232 4.089 4.320 0.002 0.000 0.219 145 A C 2.316 179.758 177.584 -0.236 0.000 1.176 145 A CA 1.777 53.599 52.037 -0.359 0.000 0.631 145 A CB -0.380 18.550 19.000 -0.116 0.000 0.814 145 A HN 0.352 nan 8.150 nan 0.000 0.446 146 K N -0.658 119.657 120.400 -0.141 0.000 2.147 146 K HA 0.001 4.322 4.320 0.002 0.000 0.205 146 K C 1.471 178.024 176.600 -0.080 0.000 1.049 146 K CA 1.309 57.548 56.287 -0.080 0.000 0.936 146 K CB -0.269 32.202 32.500 -0.049 0.000 0.722 146 K HN 0.551 nan 8.250 nan 0.000 0.446 147 I N -0.290 120.211 120.570 -0.116 0.000 3.111 147 I HA -0.051 4.121 4.170 0.002 0.000 0.272 147 I C 1.153 177.218 176.117 -0.087 0.000 1.268 147 I CA 0.641 61.907 61.300 -0.057 0.000 1.467 147 I CB 0.208 38.179 38.000 -0.047 0.000 1.087 147 I HN 0.410 nan 8.210 nan 0.000 0.467 148 G N 1.295 109.940 108.800 -0.258 0.000 2.184 148 G HA2 -0.199 3.762 3.960 0.002 0.000 0.206 148 G HA3 -0.199 3.762 3.960 0.002 0.000 0.206 148 G C 0.124 174.645 174.900 -0.632 0.000 0.995 148 G CA -0.566 44.330 45.100 -0.340 0.000 0.651 148 G HN 0.251 nan 8.290 nan 0.000 0.511 149 I N 2.333 122.438 120.570 -0.776 0.000 2.354 149 I HA 0.435 4.607 4.170 0.002 0.000 0.292 149 I C -0.194 175.367 176.117 -0.926 0.000 0.989 149 I CA -0.922 59.858 61.300 -0.868 0.000 1.188 149 I CB 1.171 38.535 38.000 -1.059 0.000 1.342 149 I HN 0.044 nan 8.210 nan 0.000 0.457 150 H N 6.875 125.764 119.070 -0.301 0.000 2.638 150 H HA 0.412 4.968 4.556 0.002 0.000 0.317 150 H C -0.921 174.361 175.328 -0.077 0.000 1.006 150 H CA -0.574 55.376 56.048 -0.164 0.000 1.222 150 H CB 1.471 31.157 29.762 -0.128 0.000 1.419 150 H HN 0.585 nan 8.280 nan 0.000 0.489 151 Q N 1.992 121.808 119.800 0.027 0.000 2.377 151 Q HA 0.437 4.779 4.340 0.002 0.000 0.279 151 Q C -1.407 174.626 176.000 0.055 0.000 1.049 151 Q CA -1.067 54.788 55.803 0.087 0.000 0.825 151 Q CB 3.029 31.876 28.738 0.182 0.000 1.401 151 Q HN 0.516 nan 8.270 nan 0.000 0.404 152 Q N 1.504 121.338 119.800 0.055 0.000 2.292 152 Q HA 0.459 4.800 4.340 0.002 0.000 0.270 152 Q C -1.441 174.575 176.000 0.027 0.000 1.024 152 Q CA -0.403 55.417 55.803 0.029 0.000 0.768 152 Q CB 2.483 31.233 28.738 0.019 0.000 1.250 152 Q HN 0.772 nan 8.270 nan 0.000 0.447 153 T N 2.979 117.541 114.554 0.013 0.000 2.797 153 T HA 0.554 4.905 4.350 0.002 0.000 0.279 153 T C -0.689 174.004 174.700 -0.012 0.000 0.991 153 T CA -0.437 61.667 62.100 0.007 0.000 0.979 153 T CB 1.322 70.195 68.868 0.007 0.000 0.943 153 T HN 0.674 nan 8.240 nan 0.000 0.444 154 T N 1.210 115.754 114.554 -0.017 0.000 2.881 154 T HA 0.628 4.979 4.350 0.002 0.000 0.290 154 T C -0.566 174.102 174.700 -0.054 0.000 1.000 154 T CA -0.878 61.204 62.100 -0.030 0.000 0.978 154 T CB 1.024 69.880 68.868 -0.020 0.000 0.997 154 T HN 0.498 nan 8.240 nan 0.000 0.443 155 L N 4.608 125.782 121.223 -0.082 0.000 2.290 155 L HA 0.466 4.807 4.340 0.002 0.000 0.284 155 L C 0.407 177.201 176.870 -0.127 0.000 1.078 155 L CA -0.793 53.959 54.840 -0.146 0.000 0.815 155 L CB 0.393 42.300 42.059 -0.254 0.000 1.162 155 L HN 0.837 nan 8.230 nan 0.000 0.435 156 L N 4.692 125.843 121.223 -0.120 0.000 2.316 156 L HA 0.258 4.600 4.340 0.002 0.000 0.207 156 L C 0.700 177.519 176.870 -0.085 0.000 1.070 156 L CA 0.156 54.950 54.840 -0.077 0.000 0.820 156 L CB -0.147 41.882 42.059 -0.050 0.000 0.992 156 L HN 0.684 nan 8.230 nan 0.000 0.466 157 R N -1.269 119.148 120.500 -0.139 0.000 2.663 157 R HA 0.350 4.691 4.340 0.002 0.000 0.267 157 R C -1.238 174.928 176.300 -0.223 0.000 1.038 157 R CA -0.780 55.251 56.100 -0.116 0.000 0.886 157 R CB 1.241 31.526 30.300 -0.024 0.000 1.249 157 R HN -0.085 nan 8.270 nan 0.000 0.463 158 H N 0.140 119.149 119.070 -0.102 0.000 2.487 158 H HA 0.399 4.957 4.556 0.002 0.000 0.333 158 H C -0.190 175.022 175.328 -0.194 0.000 1.114 158 H CA 0.013 55.908 56.048 -0.255 0.000 1.310 158 H CB 2.034 31.540 29.762 -0.427 0.000 1.462 158 H HN 0.801 nan 8.280 nan 0.000 0.516 159 G N 3.008 111.718 108.800 -0.151 0.000 2.782 159 G HA2 0.373 4.335 3.960 0.002 0.000 0.289 159 G HA3 0.373 4.335 3.960 0.002 0.000 0.289 159 G C -1.053 173.815 174.900 -0.055 0.000 1.463 159 G CA -0.472 44.605 45.100 -0.038 0.000 1.019 159 G HN 0.332 nan 8.290 nan 0.000 0.536 160 F N 1.796 121.801 119.950 0.091 0.000 2.445 160 F HA 0.256 4.784 4.527 0.002 0.000 0.359 160 F C 0.854 176.723 175.800 0.115 0.000 1.101 160 F CA -0.651 57.416 58.000 0.112 0.000 1.177 160 F CB 0.854 39.898 39.000 0.073 0.000 1.110 160 F HN 0.562 nan 8.300 nan 0.000 0.522 161 Y N 6.796 127.197 120.300 0.168 0.000 2.944 161 Y HA -0.032 4.519 4.550 0.003 0.000 0.340 161 Y C -1.595 174.380 175.900 0.124 0.000 1.275 161 Y CA -1.202 56.966 58.100 0.113 0.000 1.590 161 Y CB 0.460 38.977 38.460 0.095 0.000 1.218 161 Y HN 0.371 nan 8.280 nan 0.000 0.576 162 P HA 0.289 nan 4.420 nan 0.000 0.266 162 P C -0.838 176.325 177.300 -0.229 0.000 1.561 162 P CA 0.108 62.800 63.100 -0.680 0.000 1.089 162 P CB 0.228 31.444 31.700 -0.807 0.000 1.534 163 A N -0.230 122.554 122.820 -0.061 0.000 2.252 163 A HA 0.710 5.032 4.320 0.002 0.000 0.305 163 A C 0.870 178.462 177.584 0.014 0.000 1.097 163 A CA -0.049 51.980 52.037 -0.013 0.000 0.849 163 A CB 0.203 19.220 19.000 0.028 0.000 1.142 163 A HN 0.205 nan 8.150 nan 0.000 0.499 164 G N -1.650 107.157 108.800 0.011 0.000 2.773 164 G HA2 0.518 4.479 3.960 0.002 0.000 0.186 164 G HA3 0.518 4.479 3.960 0.002 0.000 0.186 164 G C 0.998 175.909 174.900 0.018 0.000 1.411 164 G CA -0.008 45.100 45.100 0.013 0.000 1.054 164 G HN 2.206 nan 8.290 nan 0.000 0.579 165 G N -2.037 106.769 108.800 0.010 0.000 2.217 165 G HA2 0.068 4.029 3.960 0.002 0.000 0.246 165 G HA3 0.068 4.029 3.960 0.002 0.000 0.246 165 G C 0.859 175.757 174.900 -0.003 0.000 0.990 165 G CA 0.707 45.813 45.100 0.011 0.000 0.627 165 G HN 1.611 nan 8.290 nan 0.000 0.522 166 G N -0.912 107.875 108.800 -0.022 0.000 2.572 166 G HA2 0.627 4.588 3.960 0.002 0.000 0.261 166 G HA3 0.627 4.588 3.960 0.002 0.000 0.261 166 G C -0.528 174.337 174.900 -0.058 0.000 1.197 166 G CA 0.332 45.394 45.100 -0.062 0.000 0.870 166 G HN 1.134 nan 8.290 nan 0.000 0.548 167 V N 0.436 120.299 119.914 -0.085 0.000 2.668 167 V HA 0.464 4.586 4.120 0.002 0.000 0.304 167 V C -0.546 175.497 176.094 -0.084 0.000 1.071 167 V CA -0.604 61.659 62.300 -0.063 0.000 0.894 167 V CB 1.792 33.588 31.823 -0.045 0.000 1.008 167 V HN 0.603 nan 8.190 nan 0.000 0.425 168 V N 3.060 122.939 119.914 -0.058 0.000 2.656 168 V HA 0.962 5.084 4.120 0.002 0.000 0.307 168 V C 0.046 176.127 176.094 -0.021 0.000 1.051 168 V CA -0.420 61.845 62.300 -0.057 0.000 0.893 168 V CB 1.982 33.770 31.823 -0.059 0.000 0.999 168 V HN 1.078 nan 8.190 nan 0.000 0.426 169 A N 2.647 125.457 122.820 -0.017 0.000 2.435 169 A HA 0.940 5.261 4.320 0.002 0.000 0.304 169 A C -0.474 177.119 177.584 0.016 0.000 1.064 169 A CA -0.586 51.453 52.037 0.004 0.000 0.727 169 A CB 2.085 21.082 19.000 -0.005 0.000 1.284 169 A HN 0.706 nan 8.150 nan 0.000 0.415 170 T N 1.918 116.495 114.554 0.038 0.000 2.881 170 T HA 0.454 4.805 4.350 0.002 0.000 0.290 170 T C -1.012 173.726 174.700 0.064 0.000 1.000 170 T CA -0.498 61.634 62.100 0.053 0.000 0.978 170 T CB 1.346 70.258 68.868 0.074 0.000 0.997 170 T HN 0.622 nan 8.240 nan 0.000 0.443 171 E N 1.656 121.891 120.200 0.059 0.000 2.216 171 E HA 0.616 4.968 4.350 0.002 0.000 0.279 171 E C -0.902 175.754 176.600 0.092 0.000 0.997 171 E CA -0.616 55.822 56.400 0.064 0.000 0.817 171 E CB 2.697 32.421 29.700 0.039 0.000 1.096 171 E HN 0.330 nan 8.360 nan 0.000 0.393 172 V N 1.479 121.459 119.914 0.111 0.000 2.971 172 V HA 0.462 4.584 4.120 0.002 0.000 0.309 172 V C -1.124 175.047 176.094 0.128 0.000 1.130 172 V CA -0.385 62.007 62.300 0.153 0.000 0.964 172 V CB 2.485 34.446 31.823 0.231 0.000 1.029 172 V HN 0.681 nan 8.190 nan 0.000 0.427 173 S N 5.718 121.491 115.700 0.121 0.000 2.568 173 S HA 0.709 5.180 4.470 0.002 0.000 0.302 173 S C -2.856 171.792 174.600 0.081 0.000 1.082 173 S CA -1.174 57.074 58.200 0.080 0.000 1.009 173 S CB 1.968 65.191 63.200 0.038 0.000 1.069 173 S HN 0.718 nan 8.310 nan 0.000 0.500 174 P HA 0.138 nan 4.420 nan 0.000 0.271 174 P C -0.398 176.847 177.300 -0.092 0.000 1.218 174 P CA -0.526 62.578 63.100 0.006 0.000 0.780 174 P CB 0.244 31.953 31.700 0.014 0.000 0.901 175 V N -0.192 119.580 119.914 -0.238 0.000 2.811 175 V HA 0.472 4.594 4.120 0.002 0.000 0.302 175 V C 0.959 176.862 176.094 -0.319 0.000 1.063 175 V CA 0.512 62.574 62.300 -0.398 0.000 1.088 175 V CB 0.342 31.658 31.823 -0.845 0.000 0.982 175 V HN 0.647 nan 8.190 nan 0.000 0.485 176 A N 3.022 125.683 122.820 -0.266 0.000 1.963 176 A HA 0.512 4.833 4.320 0.002 0.000 0.207 176 A C 1.315 178.782 177.584 -0.196 0.000 1.243 176 A CA 0.854 52.786 52.037 -0.176 0.000 0.728 176 A CB 0.098 19.033 19.000 -0.108 0.000 0.895 176 A HN 1.298 nan 8.150 nan 0.000 0.467 177 S N -1.266 114.278 115.700 -0.261 0.000 2.543 177 S HA 0.630 5.101 4.470 0.002 0.000 0.271 177 S C -1.556 172.874 174.600 -0.283 0.000 1.148 177 S CA -0.692 57.390 58.200 -0.198 0.000 0.914 177 S CB 0.443 63.599 63.200 -0.072 0.000 1.096 177 S HN 0.144 nan 8.310 nan 0.000 0.471 178 F N 3.171 123.098 119.950 -0.039 0.000 2.375 178 F HA 0.492 5.020 4.527 0.002 0.000 0.333 178 F C 0.955 176.733 175.800 -0.036 0.000 1.104 178 F CA -0.163 57.806 58.000 -0.052 0.000 1.149 178 F CB 1.079 40.064 39.000 -0.025 0.000 1.190 178 F HN 0.608 nan 8.300 nan 0.000 0.533 179 N N -0.806 117.994 118.700 0.167 0.000 2.381 179 N HA 0.472 5.213 4.740 0.002 0.000 0.294 179 N C -1.457 174.097 175.510 0.074 0.000 1.216 179 N CA -0.950 52.150 53.050 0.083 0.000 0.803 179 N CB 1.589 40.096 38.487 0.033 0.000 1.372 179 N HN 0.389 nan 8.380 nan 0.000 0.500 180 T N 1.566 116.147 114.554 0.044 0.000 2.727 180 T HA 0.259 4.610 4.350 0.002 0.000 0.298 180 T C -0.627 174.092 174.700 0.031 0.000 0.942 180 T CA -0.327 61.791 62.100 0.031 0.000 0.997 180 T CB 0.122 69.001 68.868 0.018 0.000 0.917 180 T HN 0.162 nan 8.240 nan 0.000 0.487 181 L N 4.565 125.812 121.223 0.040 0.000 2.292 181 L HA 0.432 4.773 4.340 0.002 0.000 0.284 181 L C -0.359 176.551 176.870 0.066 0.000 1.065 181 L CA 0.046 54.913 54.840 0.046 0.000 0.806 181 L CB 0.949 43.035 42.059 0.045 0.000 1.175 181 L HN 0.582 nan 8.230 nan 0.000 0.431 182 Q N 5.933 125.768 119.800 0.059 0.000 2.309 182 Q HA 0.564 4.905 4.340 0.002 0.000 0.270 182 Q C -1.414 174.634 176.000 0.080 0.000 1.023 182 Q CA -0.448 55.397 55.803 0.070 0.000 0.758 182 Q CB 2.278 31.041 28.738 0.042 0.000 1.247 182 Q HN 0.628 nan 8.270 nan 0.000 0.455 183 L N 0.645 121.942 121.223 0.124 0.000 2.333 183 L HA 0.844 5.186 4.340 0.002 0.000 0.269 183 L C 0.487 177.436 176.870 0.132 0.000 1.010 183 L CA -0.480 54.436 54.840 0.127 0.000 0.818 183 L CB 1.922 44.077 42.059 0.160 0.000 1.306 183 L HN 0.807 nan 8.230 nan 0.000 0.430 184 G N 0.312 109.175 108.800 0.104 0.000 3.508 184 G HA2 0.161 4.122 3.960 0.002 0.000 0.172 184 G HA3 0.161 4.122 3.960 0.002 0.000 0.172 184 G C -0.841 174.106 174.900 0.077 0.000 1.231 184 G CA -0.281 44.871 45.100 0.087 0.000 1.218 184 G HN 0.601 nan 8.290 nan 0.000 0.709 185 E N 0.653 120.884 120.200 0.051 0.000 2.404 185 E HA 0.239 4.590 4.350 0.002 0.000 0.261 185 E C 1.010 177.634 176.600 0.040 0.000 1.074 185 E CA -0.362 56.060 56.400 0.036 0.000 0.917 185 E CB 1.682 31.395 29.700 0.022 0.000 0.965 185 E HN 0.487 nan 8.360 nan 0.000 0.433 186 R N 1.964 122.479 120.500 0.025 0.000 2.115 186 R HA -0.003 4.338 4.340 0.002 0.000 0.226 186 R C 0.884 177.206 176.300 0.036 0.000 1.100 186 R CA 1.388 57.512 56.100 0.039 0.000 0.980 186 R CB -0.608 29.689 30.300 -0.006 0.000 0.875 186 R HN 0.878 nan 8.270 nan 0.000 0.445 187 G N 0.401 109.214 108.800 0.021 0.000 2.698 187 G HA2 -0.284 3.678 3.960 0.002 0.000 0.233 187 G HA3 -0.284 3.678 3.960 0.002 0.000 0.233 187 G C -1.055 173.857 174.900 0.021 0.000 1.352 187 G CA -0.234 44.878 45.100 0.020 0.000 0.879 187 G HN 0.433 nan 8.290 nan 0.000 0.567 188 N N 0.204 118.916 118.700 0.021 0.000 2.482 188 N HA 0.320 5.061 4.740 0.002 0.000 0.260 188 N C 0.950 176.478 175.510 0.030 0.000 1.236 188 N CA -0.394 52.670 53.050 0.023 0.000 0.938 188 N CB 0.392 38.889 38.487 0.017 0.000 1.128 188 N HN 0.495 nan 8.380 nan 0.000 0.448 189 I N 2.090 122.683 120.570 0.038 0.000 2.618 189 I HA -0.074 4.098 4.170 0.002 0.000 0.284 189 I C 1.499 177.621 176.117 0.008 0.000 1.146 189 I CA 0.141 61.468 61.300 0.045 0.000 1.425 189 I CB 0.487 38.532 38.000 0.074 0.000 1.383 189 I HN 0.271 nan 8.210 nan 0.000 0.562 190 V N 5.529 125.435 119.914 -0.014 0.000 2.436 190 V HA -0.022 4.099 4.120 0.002 0.000 0.240 190 V C 0.509 176.493 176.094 -0.182 0.000 1.040 190 V CA 0.978 63.236 62.300 -0.071 0.000 1.052 190 V CB -0.175 31.618 31.823 -0.050 0.000 0.707 190 V HN 0.960 nan 8.190 nan 0.000 0.469 191 Q N -1.164 118.559 119.800 -0.129 0.000 2.575 191 Q HA 0.559 4.901 4.340 0.002 0.000 0.290 191 Q C -1.647 174.414 176.000 0.102 0.000 0.963 191 Q CA -0.788 54.897 55.803 -0.197 0.000 0.783 191 Q CB 1.844 30.411 28.738 -0.284 0.000 1.467 191 Q HN 0.120 nan 8.270 nan 0.000 0.402 192 M N 1.631 121.451 119.600 0.365 0.000 2.311 192 M HA 0.550 5.032 4.480 0.002 0.000 0.325 192 M C -0.971 175.433 176.300 0.173 0.000 1.061 192 M CA -0.436 54.981 55.300 0.195 0.000 0.957 192 M CB 1.916 34.599 32.600 0.137 0.000 1.646 192 M HN 0.835 nan 8.290 nan 0.000 0.434 193 R N 1.063 121.622 120.500 0.099 0.000 2.513 193 R HA 0.731 5.073 4.340 0.002 0.000 0.301 193 R C -0.758 175.589 176.300 0.078 0.000 0.968 193 R CA -0.336 55.818 56.100 0.089 0.000 0.872 193 R CB 1.756 32.098 30.300 0.071 0.000 1.177 193 R HN 0.912 nan 8.270 nan 0.000 0.444 194 G N 2.692 111.541 108.800 0.083 0.000 2.416 194 G HA2 0.464 4.425 3.960 0.002 0.000 0.329 194 G HA3 0.464 4.425 3.960 0.002 0.000 0.329 194 G C -1.202 173.750 174.900 0.087 0.000 1.173 194 G CA -0.503 44.651 45.100 0.090 0.000 0.929 194 G HN 0.639 nan 8.290 nan 0.000 0.475 195 E N 0.343 120.602 120.200 0.097 0.000 2.292 195 E HA 0.493 4.845 4.350 0.002 0.000 0.272 195 E C -1.256 175.406 176.600 0.103 0.000 0.881 195 E CA -0.761 55.697 56.400 0.097 0.000 0.754 195 E CB 3.116 32.878 29.700 0.104 0.000 1.201 195 E HN 0.263 nan 8.360 nan 0.000 0.425 196 V N 3.505 123.475 119.914 0.092 0.000 2.604 196 V HA 0.417 4.538 4.120 0.002 0.000 0.305 196 V C -0.510 175.632 176.094 0.080 0.000 1.043 196 V CA -0.764 61.584 62.300 0.081 0.000 0.888 196 V CB 1.508 33.363 31.823 0.054 0.000 0.995 196 V HN 0.532 nan 8.190 nan 0.000 0.429 197 L N 5.681 126.942 121.223 0.064 0.000 2.307 197 L HA 0.660 5.001 4.340 0.002 0.000 0.284 197 L C -0.871 175.955 176.870 -0.074 0.000 1.023 197 L CA -0.425 54.423 54.840 0.013 0.000 0.810 197 L CB 1.583 43.658 42.059 0.028 0.000 1.231 197 L HN 0.401 nan 8.230 nan 0.000 0.423 198 L N 3.062 124.209 121.223 -0.126 0.000 2.381 198 L HA 0.839 5.181 4.340 0.002 0.000 0.268 198 L C -0.454 176.271 176.870 -0.241 0.000 0.997 198 L CA -0.585 54.137 54.840 -0.198 0.000 0.818 198 L CB 2.211 44.191 42.059 -0.130 0.000 1.310 198 L HN 0.686 nan 8.230 nan 0.000 0.416 199 A N 1.364 123.983 122.820 -0.336 0.000 2.446 199 A HA 0.629 4.950 4.320 0.002 0.000 0.282 199 A C 0.456 177.916 177.584 -0.207 0.000 1.102 199 A CA 0.090 51.979 52.037 -0.247 0.000 0.737 199 A CB 1.230 20.084 19.000 -0.243 0.000 1.212 199 A HN 1.069 nan 8.150 nan 0.000 0.434 200 G N 0.744 109.468 108.800 -0.126 0.000 2.249 200 G HA2 -0.041 3.920 3.960 0.002 0.000 0.273 200 G HA3 -0.041 3.920 3.960 0.002 0.000 0.273 200 G C -0.022 174.808 174.900 -0.117 0.000 1.036 200 G CA 0.599 45.639 45.100 -0.099 0.000 0.824 200 G HN 1.556 nan 8.290 nan 0.000 0.504 201 V N 0.365 120.194 119.914 -0.141 0.000 2.709 201 V HA 0.541 4.663 4.120 0.002 0.000 0.308 201 V C -1.921 174.073 176.094 -0.167 0.000 1.062 201 V CA -1.678 60.530 62.300 -0.155 0.000 0.901 201 V CB 2.365 34.076 31.823 -0.186 0.000 1.003 201 V HN 0.126 nan 8.190 nan 0.000 0.425 202 P HA 0.182 nan 4.420 nan 0.000 0.269 202 P C 0.709 177.824 177.300 -0.308 0.000 1.209 202 P CA -0.347 62.602 63.100 -0.252 0.000 0.776 202 P CB 0.428 31.919 31.700 -0.349 0.000 0.876 203 R N 2.272 122.671 120.500 -0.168 0.000 2.152 203 R HA -0.209 4.132 4.340 0.002 0.000 0.232 203 R C 1.586 177.833 176.300 -0.088 0.000 1.117 203 R CA 1.873 57.914 56.100 -0.098 0.000 0.981 203 R CB -1.342 28.945 30.300 -0.022 0.000 0.870 203 R HN 0.606 nan 8.270 nan 0.000 0.451 204 H N 0.050 119.118 119.070 -0.004 0.000 2.489 204 H HA 0.033 4.590 4.556 0.002 0.000 0.293 204 H C 1.745 177.071 175.328 -0.002 0.000 1.066 204 H CA 1.069 57.115 56.048 -0.002 0.000 1.305 204 H CB -0.418 29.343 29.762 -0.003 0.000 1.386 204 H HN -0.015 nan 8.280 nan 0.000 0.551 205 V N 1.064 120.802 119.914 -0.292 0.000 2.295 205 V HA -0.262 3.860 4.120 0.002 0.000 0.246 205 V C 2.808 178.881 176.094 -0.035 0.000 1.049 205 V CA 1.851 64.079 62.300 -0.120 0.000 1.024 205 V CB -1.150 30.555 31.823 -0.196 0.000 0.648 205 V HN 0.782 nan 8.190 nan 0.000 0.447 206 A N -0.077 122.713 122.820 -0.049 0.000 1.930 206 A HA -0.213 4.108 4.320 0.002 0.000 0.217 206 A C 2.172 179.769 177.584 0.022 0.000 1.175 206 A CA 1.817 53.849 52.037 -0.008 0.000 0.627 206 A CB -0.475 18.520 19.000 -0.008 0.000 0.815 206 A HN 0.576 nan 8.150 nan 0.000 0.443 207 E N 0.299 120.518 120.200 0.031 0.000 2.058 207 E HA -0.245 4.106 4.350 0.002 0.000 0.194 207 E C 2.098 178.728 176.600 0.050 0.000 0.997 207 E CA 1.868 58.296 56.400 0.047 0.000 0.801 207 E CB -0.225 29.514 29.700 0.064 0.000 0.746 207 E HN 0.420 nan 8.360 nan 0.000 0.450 208 R N 0.611 121.147 120.500 0.060 0.000 2.115 208 R HA -0.006 4.336 4.340 0.002 0.000 0.226 208 R C 1.989 178.315 176.300 0.043 0.000 1.100 208 R CA 1.796 57.928 56.100 0.054 0.000 0.980 208 R CB -0.233 30.109 30.300 0.069 0.000 0.875 208 R HN 0.326 nan 8.270 nan 0.000 0.445 209 E N -0.274 119.950 120.200 0.041 0.000 2.047 209 E HA -0.121 4.231 4.350 0.002 0.000 0.191 209 E C 1.749 178.382 176.600 0.055 0.000 0.987 209 E CA 1.065 57.491 56.400 0.044 0.000 0.799 209 E CB -0.053 29.670 29.700 0.039 0.000 0.752 209 E HN 0.206 nan 8.360 nan 0.000 0.449 210 I N 1.131 121.733 120.570 0.054 0.000 2.226 210 I HA -0.210 3.962 4.170 0.002 0.000 0.245 210 I C 2.451 178.601 176.117 0.056 0.000 1.100 210 I CA 1.060 62.397 61.300 0.061 0.000 1.374 210 I CB -1.228 36.804 38.000 0.054 0.000 1.057 210 I HN 0.040 nan 8.210 nan 0.000 0.413 211 A N 0.230 123.076 122.820 0.043 0.000 1.933 211 A HA -0.199 4.122 4.320 0.002 0.000 0.218 211 A C 2.402 180.002 177.584 0.027 0.000 1.175 211 A CA 2.349 54.405 52.037 0.032 0.000 0.628 211 A CB -0.980 18.036 19.000 0.026 0.000 0.814 211 A HN 0.411 nan 8.150 nan 0.000 0.444 212 T N 0.449 115.022 114.554 0.032 0.000 2.777 212 T HA -0.053 4.298 4.350 0.002 0.000 0.266 212 T C 1.816 176.535 174.700 0.031 0.000 1.040 212 T CA 1.344 63.457 62.100 0.022 0.000 1.141 212 T CB -0.360 68.523 68.868 0.026 0.000 0.868 212 T HN 0.375 nan 8.240 nan 0.000 0.444 213 L N 0.882 122.153 121.223 0.080 0.000 2.042 213 L HA -0.113 4.228 4.340 0.002 0.000 0.210 213 L C 3.037 179.987 176.870 0.134 0.000 1.076 213 L CA 1.349 56.284 54.840 0.159 0.000 0.749 213 L CB -0.736 41.441 42.059 0.198 0.000 0.893 213 L HN 0.253 nan 8.230 nan 0.000 0.432 214 A N 0.213 123.083 122.820 0.083 0.000 2.070 214 A HA -0.097 4.225 4.320 0.002 0.000 0.220 214 A C 2.279 179.861 177.584 -0.004 0.000 1.159 214 A CA 1.471 53.539 52.037 0.051 0.000 0.656 214 A CB -0.953 18.068 19.000 0.035 0.000 0.800 214 A HN 0.476 nan 8.150 nan 0.000 0.453 215 G N -1.703 107.078 108.800 -0.032 0.000 2.598 215 G HA2 0.095 4.056 3.960 0.002 0.000 0.215 215 G HA3 0.095 4.056 3.960 0.002 0.000 0.215 215 G C 1.359 176.168 174.900 -0.152 0.000 1.131 215 G CA 1.188 46.245 45.100 -0.071 0.000 0.785 215 G HN 0.495 nan 8.290 nan 0.000 0.539 216 S N -1.074 114.464 115.700 -0.270 0.000 2.593 216 S HA 0.429 4.900 4.470 0.002 0.000 0.235 216 S C -0.312 173.816 174.600 -0.786 0.000 1.059 216 S CA -0.337 57.516 58.200 -0.578 0.000 0.953 216 S CB 0.491 63.174 63.200 -0.862 0.000 0.897 216 S HN 0.167 nan 8.310 nan 0.000 0.507 217 F N 0.921 120.873 119.950 0.003 0.000 2.588 217 F HA 0.546 5.075 4.527 0.002 0.000 0.314 217 F C 0.269 176.054 175.800 -0.026 0.000 1.069 217 F CA -1.271 56.730 58.000 0.002 0.000 0.931 217 F CB 1.382 40.396 39.000 0.023 0.000 1.260 217 F HN -0.218 nan 8.300 nan 0.000 0.465 218 S N 2.751 118.539 115.700 0.146 0.000 2.405 218 S HA 0.509 4.980 4.470 0.002 0.000 0.291 218 S C -0.663 173.862 174.600 -0.125 0.000 1.137 218 S CA -0.510 57.676 58.200 -0.023 0.000 1.061 218 S CB -0.534 62.617 63.200 -0.081 0.000 1.001 218 S HN 0.506 nan 8.310 nan 0.000 0.507 219 L N 5.871 127.042 121.223 -0.085 0.000 2.265 219 L HA 0.379 4.721 4.340 0.002 0.000 0.288 219 L C 0.864 177.637 176.870 -0.162 0.000 1.058 219 L CA -0.583 54.217 54.840 -0.068 0.000 0.809 219 L CB 0.750 42.832 42.059 0.038 0.000 1.179 219 L HN 0.786 nan 8.230 nan 0.000 0.429 220 H N 0.522 119.625 119.070 0.056 0.000 2.403 220 H HA 0.106 4.665 4.556 0.005 0.000 0.298 220 H C -0.040 175.311 175.328 0.037 0.000 1.059 220 H CA 0.760 56.834 56.048 0.043 0.000 1.363 220 H CB 0.350 30.134 29.762 0.037 0.000 1.410 220 H HN 0.542 nan 8.280 nan 0.000 0.528 221 E N 0.762 121.051 120.200 0.147 0.000 2.222 221 E HA 0.328 4.680 4.350 0.002 0.000 0.267 221 E C -0.852 175.791 176.600 0.072 0.000 0.884 221 E CA -0.601 55.854 56.400 0.092 0.000 0.764 221 E CB 2.174 31.922 29.700 0.079 0.000 1.169 221 E HN 0.266 nan 8.360 nan 0.000 0.413 222 Q N 2.222 122.056 119.800 0.057 0.000 2.292 222 Q HA 0.440 4.781 4.340 0.002 0.000 0.270 222 Q C -1.130 174.899 176.000 0.049 0.000 1.024 222 Q CA -0.924 54.913 55.803 0.055 0.000 0.768 222 Q CB 1.790 30.557 28.738 0.049 0.000 1.250 222 Q HN 0.327 nan 8.270 nan 0.000 0.447 223 N N 2.829 121.562 118.700 0.055 0.000 2.296 223 N HA 0.574 5.315 4.740 0.002 0.000 0.294 223 N C -1.178 174.371 175.510 0.064 0.000 1.033 223 N CA -0.393 52.686 53.050 0.049 0.000 0.839 223 N CB 1.991 40.504 38.487 0.042 0.000 1.395 223 N HN 0.487 nan 8.380 nan 0.000 0.479 224 I N 0.840 121.447 120.570 0.062 0.000 2.436 224 I HA 0.256 4.428 4.170 0.002 0.000 0.289 224 I C -0.446 175.748 176.117 0.129 0.000 1.010 224 I CA -0.578 60.771 61.300 0.082 0.000 1.098 224 I CB 1.850 39.884 38.000 0.057 0.000 1.266 224 I HN 0.405 nan 8.210 nan 0.000 0.434 225 H N 5.393 124.473 119.070 0.017 0.000 2.727 225 H HA 0.341 4.899 4.556 0.003 0.000 0.330 225 H C -1.027 174.302 175.328 0.003 0.000 0.986 225 H CA -0.826 55.233 56.048 0.018 0.000 1.251 225 H CB 1.300 31.082 29.762 0.033 0.000 1.493 225 H HN 0.537 nan 8.280 nan 0.000 0.515 226 N N 5.176 123.982 118.700 0.176 0.000 2.419 226 N HA 0.201 4.942 4.740 0.002 0.000 0.264 226 N C -0.996 174.476 175.510 -0.063 0.000 1.031 226 N CA -0.228 52.829 53.050 0.012 0.000 0.951 226 N CB 0.697 39.205 38.487 0.035 0.000 1.101 226 N HN 0.500 nan 8.380 nan 0.000 0.488 227 L N 3.543 124.668 121.223 -0.164 0.000 2.416 227 L HA 0.610 4.951 4.340 0.002 0.000 0.263 227 L C -1.762 175.085 176.870 -0.039 0.000 1.065 227 L CA -2.186 52.568 54.840 -0.143 0.000 0.798 227 L CB 0.658 42.638 42.059 -0.132 0.000 1.267 227 L HN 0.437 nan 8.230 nan 0.000 0.467 228 P HA 0.037 nan 4.420 nan 0.000 0.266 228 P C 0.091 177.398 177.300 0.012 0.000 1.195 228 P CA -0.076 63.035 63.100 0.017 0.000 0.768 228 P CB 0.555 32.276 31.700 0.035 0.000 0.838 229 R N 3.657 124.159 120.500 0.002 0.000 2.113 229 R HA -0.223 4.119 4.340 0.002 0.000 0.244 229 R C 1.390 177.696 176.300 0.009 0.000 1.142 229 R CA 2.325 58.421 56.100 -0.006 0.000 0.953 229 R CB -0.568 29.728 30.300 -0.006 0.000 0.860 229 R HN 0.570 nan 8.270 nan 0.000 0.438 230 D N -0.332 120.082 120.400 0.023 0.000 2.378 230 D HA -0.153 4.488 4.640 0.002 0.000 0.227 230 D C 0.903 177.241 176.300 0.063 0.000 1.012 230 D CA 0.749 54.769 54.000 0.034 0.000 0.905 230 D CB -0.096 40.721 40.800 0.028 0.000 0.895 230 D HN 0.506 nan 8.370 nan 0.000 0.532 231 Q N 0.040 119.894 119.800 0.089 0.000 2.403 231 Q HA 0.223 4.564 4.340 0.002 0.000 0.203 231 Q C 1.028 177.181 176.000 0.255 0.000 0.932 231 Q CA 0.294 56.199 55.803 0.171 0.000 0.945 231 Q CB 0.896 29.759 28.738 0.208 0.000 1.045 231 Q HN 0.322 nan 8.270 nan 0.000 0.511 232 G N 1.263 110.128 108.800 0.108 0.000 2.971 232 G HA2 0.481 4.442 3.960 0.002 0.000 0.235 232 G HA3 0.481 4.442 3.960 0.002 0.000 0.235 232 G C -2.658 172.251 174.900 0.014 0.000 1.351 232 G CA -1.107 44.002 45.100 0.015 0.000 1.039 232 G HN -0.072 nan 8.290 nan 0.000 0.563 233 P HA 0.514 nan 4.420 nan 0.000 0.275 233 P C -0.044 177.097 177.300 -0.266 0.000 1.227 233 P CA 0.000 63.017 63.100 -0.139 0.000 0.781 233 P CB 1.457 33.099 31.700 -0.096 0.000 0.906 234 G N 0.860 109.315 108.800 -0.574 0.000 2.632 234 G HA2 0.510 4.472 3.960 0.002 0.000 0.292 234 G HA3 0.510 4.472 3.960 0.002 0.000 0.292 234 G C -1.992 172.364 174.900 -0.907 0.000 1.465 234 G CA -0.554 43.920 45.100 -1.043 0.000 0.824 234 G HN 0.643 nan 8.290 nan 0.000 0.509 235 N N -0.759 117.608 118.700 -0.554 0.000 2.493 235 N HA 0.641 5.382 4.740 0.002 0.000 0.279 235 N C -1.108 174.402 175.510 0.000 0.000 1.082 235 N CA -0.339 52.561 53.050 -0.250 0.000 0.963 235 N CB 2.214 40.602 38.487 -0.164 0.000 1.627 235 N HN 0.513 nan 8.380 nan 0.000 0.499 236 T N 1.406 116.022 114.554 0.103 0.000 2.906 236 T HA 0.651 5.002 4.350 0.002 0.000 0.295 236 T C -1.026 173.766 174.700 0.153 0.000 1.061 236 T CA -0.509 61.715 62.100 0.207 0.000 1.000 236 T CB 1.541 70.624 68.868 0.358 0.000 1.103 236 T HN 0.249 nan 8.240 nan 0.000 0.486 237 V N 1.903 121.913 119.914 0.160 0.000 2.656 237 V HA 0.756 4.877 4.120 0.002 0.000 0.307 237 V C -0.398 175.814 176.094 0.196 0.000 1.051 237 V CA -0.700 61.684 62.300 0.141 0.000 0.893 237 V CB 2.016 33.898 31.823 0.098 0.000 0.999 237 V HN 0.996 nan 8.190 nan 0.000 0.426 238 S N 4.072 119.883 115.700 0.186 0.000 2.599 238 S HA 0.861 5.333 4.470 0.002 0.000 0.287 238 S C -1.396 173.306 174.600 0.170 0.000 1.105 238 S CA -0.592 57.737 58.200 0.215 0.000 0.899 238 S CB 2.173 65.491 63.200 0.196 0.000 1.100 238 S HN 0.575 nan 8.310 nan 0.000 0.482 239 L N 2.176 123.512 121.223 0.188 0.000 2.439 239 L HA 0.561 4.902 4.340 0.002 0.000 0.270 239 L C -0.784 176.175 176.870 0.149 0.000 0.972 239 L CA -0.347 54.575 54.840 0.136 0.000 0.836 239 L CB 1.602 43.709 42.059 0.081 0.000 1.255 239 L HN 0.853 nan 8.230 nan 0.000 0.404 240 E N 3.713 123.967 120.200 0.090 0.000 2.175 240 E HA 0.617 4.968 4.350 0.002 0.000 0.278 240 E C -1.594 175.045 176.600 0.065 0.000 0.969 240 E CA -0.689 55.748 56.400 0.061 0.000 0.796 240 E CB 1.608 31.326 29.700 0.031 0.000 1.104 240 E HN 0.500 nan 8.360 nan 0.000 0.395 241 V N 4.978 124.941 119.914 0.081 0.000 2.313 241 V HA 0.212 4.333 4.120 0.002 0.000 0.278 241 V C -0.206 175.940 176.094 0.087 0.000 1.017 241 V CA -0.626 61.741 62.300 0.112 0.000 0.823 241 V CB 1.119 33.084 31.823 0.237 0.000 1.010 241 V HN 0.724 nan 8.190 nan 0.000 0.443 242 E N 3.570 123.805 120.200 0.058 0.000 2.115 242 E HA 0.550 4.901 4.350 0.002 0.000 0.282 242 E C -0.498 176.127 176.600 0.041 0.000 0.987 242 E CA -0.134 56.284 56.400 0.031 0.000 0.797 242 E CB 1.059 30.760 29.700 0.002 0.000 1.086 242 E HN 0.698 nan 8.360 nan 0.000 0.397 243 S N 2.991 118.723 115.700 0.053 0.000 2.751 243 S HA 0.085 4.556 4.470 0.002 0.000 0.310 243 S C 0.827 175.445 174.600 0.030 0.000 1.128 243 S CA -0.817 57.414 58.200 0.052 0.000 0.931 243 S CB 1.548 64.801 63.200 0.088 0.000 1.177 243 S HN 0.771 nan 8.310 nan 0.000 0.530 244 E N 0.883 121.098 120.200 0.026 0.000 2.085 244 E HA -0.220 4.131 4.350 0.002 0.000 0.194 244 E C 0.578 177.189 176.600 0.018 0.000 0.994 244 E CA 1.456 57.865 56.400 0.016 0.000 0.801 244 E CB -0.019 29.691 29.700 0.017 0.000 0.743 244 E HN 0.437 nan 8.360 nan 0.000 0.453 245 N N -0.347 118.370 118.700 0.029 0.000 2.220 245 N HA 0.240 4.981 4.740 0.002 0.000 0.195 245 N C -0.087 175.441 175.510 0.029 0.000 1.123 245 N CA 0.228 53.296 53.050 0.029 0.000 0.874 245 N CB 1.588 40.097 38.487 0.038 0.000 0.995 245 N HN 0.206 nan 8.380 nan 0.000 0.498 246 I N -0.844 119.746 120.570 0.034 0.000 2.897 246 I HA 0.109 4.280 4.170 0.002 0.000 0.299 246 I C -1.478 174.650 176.117 0.018 0.000 1.527 246 I CA -0.320 60.992 61.300 0.021 0.000 0.979 246 I CB 2.176 40.207 38.000 0.051 0.000 1.360 246 I HN -0.269 nan 8.210 nan 0.000 0.495 247 T N 4.269 118.804 114.554 -0.031 0.000 2.779 247 T HA 0.475 4.827 4.350 0.002 0.000 0.280 247 T C -0.820 173.814 174.700 -0.110 0.000 0.987 247 T CA -0.464 61.608 62.100 -0.048 0.000 0.966 247 T CB 1.416 70.240 68.868 -0.074 0.000 0.933 247 T HN 0.359 nan 8.240 nan 0.000 0.442 248 E N 2.104 122.240 120.200 -0.107 0.000 2.281 248 E HA 0.615 4.966 4.350 0.002 0.000 0.262 248 E C -0.465 175.955 176.600 -0.301 0.000 0.933 248 E CA -0.789 55.444 56.400 -0.279 0.000 0.809 248 E CB 2.264 31.698 29.700 -0.442 0.000 1.242 248 E HN 0.479 nan 8.360 nan 0.000 0.418 249 R N 0.992 121.208 120.500 -0.473 0.000 2.626 249 R HA 0.501 4.842 4.340 0.002 0.000 0.274 249 R C -1.123 174.842 176.300 -0.558 0.000 1.031 249 R CA -0.572 55.358 56.100 -0.283 0.000 0.898 249 R CB 1.364 31.640 30.300 -0.040 0.000 1.222 249 R HN 0.276 nan 8.270 nan 0.000 0.455 250 F N 2.514 122.538 119.950 0.123 0.000 2.577 250 F HA 0.640 5.168 4.527 0.001 0.000 0.318 250 F C -0.318 175.634 175.800 0.253 0.000 1.065 250 F CA -0.855 57.246 58.000 0.168 0.000 0.929 250 F CB 1.739 40.793 39.000 0.089 0.000 1.237 250 F HN 0.450 nan 8.300 nan 0.000 0.468 251 F N -0.187 119.846 119.950 0.138 0.000 2.668 251 F HA 0.897 5.425 4.527 0.002 0.000 0.309 251 F C -2.299 173.532 175.800 0.052 0.000 1.117 251 F CA -1.187 56.859 58.000 0.077 0.000 0.951 251 F CB 1.398 40.412 39.000 0.024 0.000 1.323 251 F HN 0.237 nan 8.300 nan 0.000 0.451 252 V N 2.729 122.483 119.914 -0.268 0.000 2.789 252 V HA 0.583 4.704 4.120 0.002 0.000 0.311 252 V C -0.866 175.091 176.094 -0.229 0.000 1.073 252 V CA -0.943 61.118 62.300 -0.398 0.000 0.921 252 V CB 1.856 33.593 31.823 -0.144 0.000 1.009 252 V HN 0.795 nan 8.190 nan 0.000 0.426 253 V N 2.592 122.360 119.914 -0.242 0.000 2.394 253 V HA 0.605 4.727 4.120 0.002 0.000 0.282 253 V C 0.943 177.040 176.094 0.005 0.000 1.031 253 V CA -0.311 61.986 62.300 -0.006 0.000 0.881 253 V CB 1.576 33.430 31.823 0.052 0.000 0.982 253 V HN 1.034 nan 8.190 nan 0.000 0.451 254 G N 3.891 112.712 108.800 0.035 0.000 2.432 254 G HA2 0.403 4.365 3.960 0.002 0.000 0.239 254 G HA3 0.403 4.365 3.960 0.002 0.000 0.239 254 G C -0.369 174.549 174.900 0.030 0.000 1.291 254 G CA -0.106 45.001 45.100 0.011 0.000 0.863 254 G HN 0.759 nan 8.290 nan 0.000 0.560 255 E N 0.475 120.687 120.200 0.021 0.000 2.312 255 E HA 0.261 4.613 4.350 0.002 0.000 0.267 255 E C -0.491 176.119 176.600 0.016 0.000 0.894 255 E CA -0.940 55.483 56.400 0.037 0.000 0.773 255 E CB 2.287 32.014 29.700 0.045 0.000 1.241 255 E HN 0.381 nan 8.360 nan 0.000 0.432 256 K N 1.424 121.834 120.400 0.017 0.000 2.489 256 K HA 0.084 4.406 4.320 0.002 0.000 0.278 256 K C 0.016 176.621 176.600 0.009 0.000 1.000 256 K CA 0.434 56.725 56.287 0.006 0.000 1.012 256 K CB 0.309 32.811 32.500 0.003 0.000 0.903 256 K HN 0.516 nan 8.250 nan 0.000 0.485 257 R N -1.169 119.334 120.500 0.005 0.000 3.878 257 R HA -0.168 4.173 4.340 0.002 0.000 0.330 257 R C -0.670 175.635 176.300 0.007 0.000 1.186 257 R CA 0.588 56.692 56.100 0.007 0.000 0.885 257 R CB -1.766 28.538 30.300 0.007 0.000 1.377 257 R HN 0.389 nan 8.270 nan 0.000 0.523 258 V N 1.136 121.054 119.914 0.006 0.000 2.531 258 V HA 0.527 4.648 4.120 0.002 0.000 0.301 258 V C 0.246 176.343 176.094 0.005 0.000 1.034 258 V CA 0.048 62.351 62.300 0.005 0.000 0.865 258 V CB 1.999 33.824 31.823 0.003 0.000 0.995 258 V HN 0.331 nan 8.190 nan 0.000 0.424 259 S N 5.742 121.447 115.700 0.008 0.000 2.603 259 S HA 0.557 5.028 4.470 0.002 0.000 0.268 259 S C 1.514 176.122 174.600 0.014 0.000 1.317 259 S CA 0.132 58.341 58.200 0.015 0.000 1.012 259 S CB 1.578 64.788 63.200 0.017 0.000 0.926 259 S HN 1.748 nan 8.310 nan 0.000 0.539 260 A N 1.540 124.373 122.820 0.021 0.000 1.903 260 A HA -0.177 4.145 4.320 0.002 0.000 0.219 260 A C 1.999 179.596 177.584 0.022 0.000 1.191 260 A CA 2.182 54.231 52.037 0.020 0.000 0.638 260 A CB -1.353 17.667 19.000 0.034 0.000 0.823 260 A HN 0.931 nan 8.150 nan 0.000 0.451 261 E N -0.539 119.674 120.200 0.023 0.000 2.077 261 E HA -0.098 4.254 4.350 0.002 0.000 0.193 261 E C 1.931 178.538 176.600 0.012 0.000 0.989 261 E CA 1.298 57.709 56.400 0.017 0.000 0.800 261 E CB -0.405 29.303 29.700 0.013 0.000 0.746 261 E HN 0.375 nan 8.360 nan 0.000 0.452 262 V N 0.147 120.066 119.914 0.009 0.000 2.453 262 V HA -0.181 3.941 4.120 0.002 0.000 0.247 262 V C 2.177 178.273 176.094 0.004 0.000 1.048 262 V CA 1.016 63.319 62.300 0.004 0.000 1.049 262 V CB -0.294 31.531 31.823 0.002 0.000 0.672 262 V HN 0.131 nan 8.190 nan 0.000 0.457 263 V N 0.651 120.568 119.914 0.005 0.000 2.287 263 V HA -0.301 3.820 4.120 0.002 0.000 0.248 263 V C 2.734 178.836 176.094 0.013 0.000 1.053 263 V CA 2.302 64.603 62.300 0.002 0.000 1.027 263 V CB -1.143 30.682 31.823 0.003 0.000 0.646 263 V HN 0.564 nan 8.190 nan 0.000 0.447 264 A N -0.240 122.596 122.820 0.025 0.000 1.930 264 A HA -0.054 4.268 4.320 0.002 0.000 0.217 264 A C 2.409 180.020 177.584 0.046 0.000 1.175 264 A CA 1.879 53.942 52.037 0.045 0.000 0.627 264 A CB -0.739 18.290 19.000 0.049 0.000 0.815 264 A HN 0.586 nan 8.150 nan 0.000 0.443 265 A N -0.592 122.243 122.820 0.025 0.000 1.940 265 A HA -0.242 4.079 4.320 0.002 0.000 0.219 265 A C 2.182 179.778 177.584 0.020 0.000 1.176 265 A CA 1.835 53.882 52.037 0.016 0.000 0.631 265 A CB -0.561 18.440 19.000 0.002 0.000 0.814 265 A HN 0.695 nan 8.150 nan 0.000 0.446 266 Q N -0.905 118.904 119.800 0.014 0.000 2.084 266 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 266 Q C 1.980 177.994 176.000 0.024 0.000 0.978 266 Q CA 1.693 57.501 55.803 0.008 0.000 0.844 266 Q CB -0.232 28.500 28.738 -0.011 0.000 0.898 266 Q HN 0.543 nan 8.270 nan 0.000 0.426 267 L N 0.128 121.377 121.223 0.043 0.000 2.056 267 L HA -0.117 4.224 4.340 0.002 0.000 0.207 267 L C 2.171 179.108 176.870 0.111 0.000 1.078 267 L CA 1.342 56.228 54.840 0.077 0.000 0.749 267 L CB -0.607 41.513 42.059 0.102 0.000 0.901 267 L HN 0.095 nan 8.230 nan 0.000 0.433 268 V N 0.079 120.082 119.914 0.148 0.000 2.282 268 V HA -0.364 3.757 4.120 0.002 0.000 0.249 268 V C 2.621 178.806 176.094 0.151 0.000 1.057 268 V CA 2.279 64.715 62.300 0.227 0.000 1.032 268 V CB -0.767 31.109 31.823 0.088 0.000 0.645 268 V HN 0.486 nan 8.190 nan 0.000 0.447 269 K N -0.341 120.096 120.400 0.061 0.000 2.097 269 K HA -0.252 4.069 4.320 0.002 0.000 0.206 269 K C 2.231 178.836 176.600 0.009 0.000 1.049 269 K CA 1.840 58.144 56.287 0.028 0.000 0.933 269 K CB -0.172 32.333 32.500 0.008 0.000 0.717 269 K HN 0.588 nan 8.250 nan 0.000 0.442 270 E N 0.718 120.909 120.200 -0.014 0.000 2.072 270 E HA -0.139 4.212 4.350 0.002 0.000 0.191 270 E C 1.895 178.322 176.600 -0.288 0.000 0.985 270 E CA 0.802 57.148 56.400 -0.090 0.000 0.801 270 E CB 0.244 29.927 29.700 -0.029 0.000 0.750 270 E HN 0.006 nan 8.360 nan 0.000 0.452 271 V N 1.366 121.111 119.914 -0.281 0.000 2.358 271 V HA -0.230 3.892 4.120 0.002 0.000 0.246 271 V C 2.206 178.264 176.094 -0.060 0.000 1.047 271 V CA 1.866 63.928 62.300 -0.398 0.000 1.035 271 V CB -0.407 31.233 31.823 -0.305 0.000 0.658 271 V HN 0.224 nan 8.190 nan 0.000 0.452 272 K N -0.109 120.368 120.400 0.128 0.000 2.103 272 K HA -0.228 4.094 4.320 0.002 0.000 0.207 272 K C 2.387 179.016 176.600 0.048 0.000 1.048 272 K CA 1.650 58.021 56.287 0.139 0.000 0.930 272 K CB -0.256 32.313 32.500 0.116 0.000 0.716 272 K HN 0.318 nan 8.250 nan 0.000 0.444 273 R N 0.140 120.645 120.500 0.008 0.000 2.081 273 R HA -0.198 4.144 4.340 0.002 0.000 0.235 273 R C 2.288 178.609 176.300 0.034 0.000 1.131 273 R CA 1.422 57.527 56.100 0.008 0.000 0.960 273 R CB -0.343 29.955 30.300 -0.004 0.000 0.856 273 R HN 0.227 nan 8.270 nan 0.000 0.436 274 Y N 1.121 121.343 120.300 -0.130 0.000 2.128 274 Y HA -0.183 4.368 4.550 0.002 0.000 0.284 274 Y C 1.714 177.615 175.900 0.002 0.000 1.154 274 Y CA 1.733 59.796 58.100 -0.061 0.000 1.149 274 Y CB -0.230 38.120 38.460 -0.184 0.000 0.976 274 Y HN 0.054 nan 8.280 nan 0.000 0.505 275 L N -0.379 120.794 121.223 -0.083 0.000 2.395 275 L HA -0.006 4.335 4.340 0.002 0.000 0.218 275 L C 2.452 179.269 176.870 -0.087 0.000 1.130 275 L CA 0.674 55.436 54.840 -0.131 0.000 0.826 275 L CB -0.650 41.426 42.059 0.028 0.000 0.941 275 L HN 0.308 nan 8.230 nan 0.000 0.451 276 A N -0.979 121.813 122.820 -0.047 0.000 2.206 276 A HA -0.008 4.314 4.320 0.002 0.000 0.211 276 A C 1.323 178.884 177.584 -0.038 0.000 1.158 276 A CA 0.696 52.718 52.037 -0.026 0.000 0.761 276 A CB -0.136 18.862 19.000 -0.003 0.000 0.801 276 A HN 0.337 nan 8.150 nan 0.000 0.473 277 S N -1.617 114.039 115.700 -0.075 0.000 2.664 277 S HA 0.392 4.863 4.470 0.002 0.000 0.304 277 S C 1.181 175.718 174.600 -0.104 0.000 1.099 277 S CA 0.331 58.495 58.200 -0.062 0.000 1.003 277 S CB 1.421 64.603 63.200 -0.029 0.000 1.092 277 S HN 0.528 nan 8.310 nan 0.000 0.525 278 T N 0.224 114.742 114.554 -0.059 0.000 3.081 278 T HA 0.368 4.720 4.350 0.002 0.000 0.255 278 T C 0.758 175.424 174.700 -0.055 0.000 1.113 278 T CA 0.354 62.420 62.100 -0.056 0.000 1.082 278 T CB -0.425 68.431 68.868 -0.019 0.000 0.939 278 T HN 0.861 nan 8.240 nan 0.000 0.506 279 A N 0.823 123.618 122.820 -0.041 0.000 2.425 279 A HA 0.763 5.085 4.320 0.002 0.000 0.249 279 A C 1.788 179.396 177.584 0.039 0.000 1.084 279 A CA 0.025 52.082 52.037 0.032 0.000 0.781 279 A CB 0.012 19.075 19.000 0.104 0.000 1.019 279 A HN 0.494 nan 8.150 nan 0.000 0.490 280 A N 2.654 125.541 122.820 0.112 0.000 1.855 280 A HA 0.170 4.491 4.320 0.002 0.000 0.215 280 A C 1.043 178.801 177.584 0.290 0.000 1.191 280 A CA 1.365 53.509 52.037 0.178 0.000 0.613 280 A CB -0.755 18.323 19.000 0.129 0.000 0.829 280 A HN 0.842 nan 8.150 nan 0.000 0.442 281 V N 0.822 120.866 119.914 0.216 0.000 2.508 281 V HA 0.439 4.561 4.120 0.002 0.000 0.281 281 V C 1.135 177.392 176.094 0.273 0.000 1.041 281 V CA -0.172 62.218 62.300 0.150 0.000 1.016 281 V CB 0.481 32.273 31.823 -0.051 0.000 0.984 281 V HN 0.494 nan 8.190 nan 0.000 0.478 282 G N 2.622 111.576 108.800 0.256 0.000 2.580 282 G HA2 0.235 4.196 3.960 0.002 0.000 0.278 282 G HA3 0.235 4.196 3.960 0.002 0.000 0.278 282 G C 0.744 175.724 174.900 0.134 0.000 1.212 282 G CA -0.080 45.194 45.100 0.289 0.000 0.939 282 G HN 0.806 nan 8.290 nan 0.000 0.513 283 E N -0.904 119.321 120.200 0.042 0.000 2.118 283 E HA -0.193 4.159 4.350 0.002 0.000 0.195 283 E C 1.578 178.061 176.600 -0.196 0.000 0.992 283 E CA 1.387 57.698 56.400 -0.148 0.000 0.804 283 E CB -0.129 29.335 29.700 -0.393 0.000 0.741 283 E HN 0.641 nan 8.360 nan 0.000 0.458 284 Y N -0.122 120.224 120.300 0.076 0.000 2.301 284 Y HA -0.039 4.513 4.550 0.002 0.000 0.295 284 Y C 2.161 178.083 175.900 0.037 0.000 1.119 284 Y CA 0.531 58.636 58.100 0.008 0.000 1.162 284 Y CB -0.597 37.764 38.460 -0.166 0.000 1.046 284 Y HN 0.096 nan 8.280 nan 0.000 0.538 285 L N 0.900 122.291 121.223 0.281 0.000 2.081 285 L HA -0.203 4.138 4.340 0.002 0.000 0.212 285 L C 2.324 179.173 176.870 -0.035 0.000 1.080 285 L CA 1.911 56.890 54.840 0.231 0.000 0.754 285 L CB -1.066 41.079 42.059 0.144 0.000 0.893 285 L HN 0.174 nan 8.230 nan 0.000 0.433 286 A N 0.260 123.012 122.820 -0.114 0.000 1.892 286 A HA -0.313 4.009 4.320 0.002 0.000 0.218 286 A C 1.909 179.462 177.584 -0.051 0.000 1.188 286 A CA 2.091 53.956 52.037 -0.286 0.000 0.631 286 A CB -1.238 17.778 19.000 0.026 0.000 0.822 286 A HN 0.747 nan 8.150 nan 0.000 0.447 287 D N -1.105 119.330 120.400 0.058 0.000 2.312 287 D HA -0.128 4.513 4.640 0.002 0.000 0.211 287 D C 1.704 178.036 176.300 0.053 0.000 0.964 287 D CA 1.248 55.296 54.000 0.080 0.000 0.877 287 D CB -0.429 40.445 40.800 0.122 0.000 0.924 287 D HN 0.610 nan 8.370 nan 0.000 0.515 288 Q N -0.505 119.329 119.800 0.056 0.000 2.425 288 Q HA 0.239 4.581 4.340 0.002 0.000 0.204 288 Q C 1.704 177.749 176.000 0.076 0.000 0.933 288 Q CA 0.136 55.985 55.803 0.076 0.000 0.939 288 Q CB 0.327 29.146 28.738 0.135 0.000 1.044 288 Q HN 0.380 nan 8.270 nan 0.000 0.513 289 L N -0.620 120.617 121.223 0.022 0.000 2.529 289 L HA -0.010 4.331 4.340 0.002 0.000 0.223 289 L C 1.900 178.894 176.870 0.205 0.000 1.113 289 L CA 0.013 54.887 54.840 0.057 0.000 0.861 289 L CB 0.131 42.121 42.059 -0.114 0.000 1.012 289 L HN 0.058 nan 8.230 nan 0.000 0.461 290 V N 0.114 120.145 119.914 0.194 0.000 2.261 290 V HA -0.303 3.819 4.120 0.002 0.000 0.246 290 V C 2.371 178.617 176.094 0.253 0.000 1.047 290 V CA 1.685 64.106 62.300 0.202 0.000 1.015 290 V CB -0.293 31.513 31.823 -0.028 0.000 0.642 290 V HN 0.260 nan 8.190 nan 0.000 0.446 291 L N 0.050 121.381 121.223 0.180 0.000 2.005 291 L HA -0.061 4.280 4.340 0.002 0.000 0.207 291 L C 0.072 177.106 176.870 0.274 0.000 1.072 291 L CA 2.374 57.334 54.840 0.199 0.000 0.744 291 L CB -1.902 40.241 42.059 0.140 0.000 0.895 291 L HN 0.311 nan 8.230 nan 0.000 0.433 292 P HA -0.178 nan 4.420 nan 0.000 0.215 292 P C 1.967 179.341 177.300 0.123 0.000 1.153 292 P CA 1.699 64.946 63.100 0.245 0.000 0.853 292 P CB -0.087 31.677 31.700 0.107 0.000 0.788 293 M N -0.770 118.925 119.600 0.159 0.000 2.117 293 M HA -0.113 4.368 4.480 0.002 0.000 0.262 293 M C 2.269 178.604 176.300 0.058 0.000 1.065 293 M CA 2.019 57.392 55.300 0.122 0.000 1.114 293 M CB -0.923 31.812 32.600 0.224 0.000 1.361 293 M HN -0.101 nan 8.290 nan 0.000 0.408 294 A N 0.569 123.485 122.820 0.160 0.000 1.902 294 A HA -0.132 4.189 4.320 0.002 0.000 0.217 294 A C 2.080 179.651 177.584 -0.023 0.000 1.181 294 A CA 1.446 53.537 52.037 0.090 0.000 0.623 294 A CB -0.923 18.231 19.000 0.257 0.000 0.818 294 A HN 0.465 nan 8.150 nan 0.000 0.443 295 L N -1.001 120.213 121.223 -0.016 0.000 2.201 295 L HA -0.114 4.228 4.340 0.002 0.000 0.212 295 L C 2.908 179.423 176.870 -0.591 0.000 1.105 295 L CA 0.804 55.574 54.840 -0.117 0.000 0.775 295 L CB -0.355 41.803 42.059 0.166 0.000 0.913 295 L HN 0.430 nan 8.230 nan 0.000 0.440 296 A N -0.549 121.904 122.820 -0.613 0.000 2.067 296 A HA 0.163 4.484 4.320 0.002 0.000 0.217 296 A C 1.935 179.343 177.584 -0.293 0.000 1.156 296 A CA 1.086 52.716 52.037 -0.679 0.000 0.683 296 A CB -0.421 18.435 19.000 -0.240 0.000 0.808 296 A HN 0.511 nan 8.150 nan 0.000 0.455 297 G N -2.902 105.777 108.800 -0.201 0.000 2.175 297 G HA2 0.245 4.207 3.960 0.002 0.000 0.244 297 G HA3 0.245 4.207 3.960 0.002 0.000 0.244 297 G C 0.253 175.078 174.900 -0.125 0.000 0.982 297 G CA 0.572 45.590 45.100 -0.136 0.000 0.641 297 G HN 2.001 nan 8.290 nan 0.000 0.527 298 A N -1.533 121.221 122.820 -0.111 0.000 2.597 298 A HA 1.122 5.443 4.320 0.002 0.000 0.292 298 A C 0.258 177.811 177.584 -0.052 0.000 1.057 298 A CA 0.828 52.810 52.037 -0.093 0.000 0.674 298 A CB 1.065 20.033 19.000 -0.054 0.000 1.278 298 A HN 2.393 nan 8.150 nan 0.000 0.416 299 G N -0.079 108.697 108.800 -0.041 0.000 2.350 299 G HA2 0.618 4.579 3.960 0.002 0.000 0.305 299 G HA3 0.618 4.579 3.960 0.002 0.000 0.305 299 G C -1.391 173.526 174.900 0.028 0.000 1.479 299 G CA 0.137 45.253 45.100 0.027 0.000 0.949 299 G HN 1.805 nan 8.290 nan 0.000 0.651 300 E N -1.320 118.929 120.200 0.081 0.000 2.407 300 E HA 0.807 5.158 4.350 0.002 0.000 0.279 300 E C -1.272 175.424 176.600 0.160 0.000 1.012 300 E CA -1.238 55.178 56.400 0.027 0.000 0.800 300 E CB 2.381 32.063 29.700 -0.029 0.000 1.276 300 E HN 1.526 nan 8.360 nan 0.000 0.452 301 F N -1.460 118.534 119.950 0.073 0.000 2.711 301 F HA 0.716 5.244 4.527 0.001 0.000 0.313 301 F C -0.979 174.858 175.800 0.063 0.000 1.141 301 F CA -0.777 57.263 58.000 0.066 0.000 0.941 301 F CB 1.434 40.480 39.000 0.076 0.000 1.349 301 F HN 0.507 nan 8.300 nan 0.000 0.464 302 T N -0.135 114.606 114.554 0.312 0.000 2.925 302 T HA 0.784 5.135 4.350 0.002 0.000 0.285 302 T C -1.237 173.672 174.700 0.349 0.000 1.021 302 T CA -0.863 61.360 62.100 0.205 0.000 1.042 302 T CB 1.709 70.646 68.868 0.116 0.000 1.037 302 T HN 1.313 nan 8.240 nan 0.000 0.481 303 V N 0.923 120.989 119.914 0.254 0.000 2.932 303 V HA 0.673 4.795 4.120 0.002 0.000 0.307 303 V C 0.721 176.908 176.094 0.155 0.000 1.147 303 V CA -0.178 62.276 62.300 0.258 0.000 0.951 303 V CB 1.673 33.706 31.823 0.351 0.000 1.031 303 V HN 1.218 nan 8.190 nan 0.000 0.426 304 A N 4.074 126.983 122.820 0.149 0.000 1.929 304 A HA 0.083 4.404 4.320 0.002 0.000 0.216 304 A C 0.983 178.652 177.584 0.143 0.000 1.176 304 A CA 1.327 53.435 52.037 0.118 0.000 0.628 304 A CB -0.224 18.840 19.000 0.107 0.000 0.816 304 A HN 0.981 nan 8.150 nan 0.000 0.444 305 H N -0.412 118.690 119.070 0.054 0.000 3.013 305 H HA 0.378 4.936 4.556 0.002 0.000 0.326 305 H C -3.203 172.145 175.328 0.032 0.000 0.973 305 H CA -2.026 54.040 56.048 0.030 0.000 1.369 305 H CB 1.402 31.169 29.762 0.008 0.000 1.598 305 H HN 0.024 nan 8.280 nan 0.000 0.518 306 P HA 0.024 nan 4.420 nan 0.000 0.271 306 P C -0.226 177.076 177.300 0.004 0.000 1.226 306 P CA 0.045 63.116 63.100 -0.049 0.000 0.765 306 P CB 0.755 32.391 31.700 -0.106 0.000 0.835 307 S N 1.853 117.605 115.700 0.087 0.000 2.681 307 S HA 0.125 4.596 4.470 0.002 0.000 0.270 307 S C 1.407 176.030 174.600 0.038 0.000 1.209 307 S CA -0.555 57.701 58.200 0.093 0.000 0.988 307 S CB 0.491 63.721 63.200 0.050 0.000 1.006 307 S HN 0.558 nan 8.310 nan 0.000 0.558 308 C N 0.731 120.027 119.300 -0.008 0.000 2.413 308 C HA -0.130 4.331 4.460 0.002 0.000 0.276 308 C C 2.669 177.669 174.990 0.016 0.000 1.236 308 C CA 1.452 60.449 59.018 -0.034 0.000 1.735 308 C CB -1.931 25.746 27.740 -0.106 0.000 2.031 308 C HN 0.947 nan 8.230 nan 0.000 0.474 309 H N -0.112 118.972 119.070 0.023 0.000 2.387 309 H HA -0.100 4.457 4.556 0.002 0.000 0.299 309 H C 1.976 177.303 175.328 -0.002 0.000 1.090 309 H CA 1.922 57.978 56.048 0.013 0.000 1.332 309 H CB -0.851 28.931 29.762 0.034 0.000 1.386 309 H HN 0.510 nan 8.280 nan 0.000 0.516 310 L N 0.595 121.899 121.223 0.135 0.000 2.017 310 L HA -0.115 4.227 4.340 0.002 0.000 0.208 310 L C 2.160 179.022 176.870 -0.014 0.000 1.073 310 L CA 1.416 56.294 54.840 0.064 0.000 0.745 310 L CB -0.797 41.314 42.059 0.087 0.000 0.894 310 L HN 0.140 nan 8.230 nan 0.000 0.432 311 L N -1.260 119.959 121.223 -0.007 0.000 2.156 311 L HA -0.138 4.203 4.340 0.002 0.000 0.208 311 L C 2.326 179.176 176.870 -0.033 0.000 1.095 311 L CA 1.334 56.150 54.840 -0.039 0.000 0.770 311 L CB -1.060 40.985 42.059 -0.025 0.000 0.914 311 L HN 0.270 nan 8.230 nan 0.000 0.439 312 T N -0.335 114.222 114.554 0.005 0.000 2.708 312 T HA -0.146 4.205 4.350 0.002 0.000 0.266 312 T C 1.743 176.430 174.700 -0.023 0.000 1.037 312 T CA 1.492 63.597 62.100 0.009 0.000 1.146 312 T CB -0.220 68.684 68.868 0.060 0.000 0.865 312 T HN 0.270 nan 8.240 nan 0.000 0.435 313 N N 0.998 119.677 118.700 -0.035 0.000 2.166 313 N HA 0.042 4.783 4.740 0.002 0.000 0.186 313 N C 1.871 177.310 175.510 -0.117 0.000 1.019 313 N CA 0.795 53.803 53.050 -0.070 0.000 0.856 313 N CB -0.453 37.996 38.487 -0.064 0.000 0.993 313 N HN 0.388 nan 8.380 nan 0.000 0.426 314 I N 0.931 121.377 120.570 -0.206 0.000 2.163 314 I HA -0.281 3.890 4.170 0.002 0.000 0.243 314 I C 2.245 178.313 176.117 -0.081 0.000 1.085 314 I CA 1.186 62.301 61.300 -0.307 0.000 1.347 314 I CB -0.303 37.453 38.000 -0.407 0.000 1.044 314 I HN 0.079 nan 8.210 nan 0.000 0.408 315 A N 0.251 123.043 122.820 -0.046 0.000 1.902 315 A HA -0.153 4.169 4.320 0.002 0.000 0.217 315 A C 2.402 180.003 177.584 0.029 0.000 1.181 315 A CA 1.820 53.857 52.037 0.000 0.000 0.623 315 A CB -0.918 18.079 19.000 -0.005 0.000 0.818 315 A HN 0.262 nan 8.150 nan 0.000 0.443 316 V N -0.549 119.379 119.914 0.024 0.000 2.358 316 V HA -0.203 3.918 4.120 0.002 0.000 0.246 316 V C 2.554 178.749 176.094 0.168 0.000 1.047 316 V CA 1.792 64.140 62.300 0.080 0.000 1.035 316 V CB -0.781 31.045 31.823 0.005 0.000 0.658 316 V HN 0.357 nan 8.190 nan 0.000 0.452 317 V N 0.211 120.187 119.914 0.103 0.000 2.287 317 V HA -0.306 3.816 4.120 0.002 0.000 0.248 317 V C 2.394 178.604 176.094 0.193 0.000 1.053 317 V CA 2.243 64.638 62.300 0.158 0.000 1.027 317 V CB -0.690 31.248 31.823 0.192 0.000 0.646 317 V HN 0.641 nan 8.190 nan 0.000 0.447 318 E N -0.597 119.697 120.200 0.157 0.000 2.338 318 E HA -0.153 4.198 4.350 0.002 0.000 0.197 318 E C 2.321 178.960 176.600 0.064 0.000 1.007 318 E CA 0.370 56.843 56.400 0.122 0.000 0.849 318 E CB -0.062 29.705 29.700 0.112 0.000 0.774 318 E HN 0.445 nan 8.360 nan 0.000 0.506 319 R N -0.335 120.199 120.500 0.056 0.000 2.119 319 R HA -0.005 4.337 4.340 0.002 0.000 0.222 319 R C 1.557 177.740 176.300 -0.196 0.000 1.088 319 R CA 0.848 56.897 56.100 -0.086 0.000 0.984 319 R CB -0.199 30.006 30.300 -0.159 0.000 0.884 319 R HN 0.234 nan 8.270 nan 0.000 0.447 320 F N -0.235 119.704 119.950 -0.019 0.000 2.582 320 F HA 0.262 4.791 4.527 0.002 0.000 0.290 320 F C 0.886 176.678 175.800 -0.012 0.000 1.115 320 F CA 0.238 58.225 58.000 -0.022 0.000 1.445 320 F CB 0.454 39.425 39.000 -0.047 0.000 1.126 320 F HN -0.224 nan 8.300 nan 0.000 0.574 321 L N -0.435 120.881 121.223 0.156 0.000 2.333 321 L HA 0.373 4.715 4.340 0.002 0.000 0.263 321 L C -1.818 175.084 176.870 0.053 0.000 1.014 321 L CA -1.908 52.986 54.840 0.091 0.000 0.820 321 L CB 1.756 43.868 42.059 0.088 0.000 1.352 321 L HN -0.350 nan 8.230 nan 0.000 0.421 322 P HA -0.032 nan 4.420 nan 0.000 0.241 322 P C 0.184 177.482 177.300 -0.003 0.000 1.191 322 P CA 0.233 63.339 63.100 0.008 0.000 0.771 322 P CB -0.090 31.610 31.700 -0.001 0.000 0.929 323 V N -1.439 118.471 119.914 -0.007 0.000 2.872 323 V HA 0.251 4.372 4.120 0.002 0.000 0.307 323 V C 0.279 176.350 176.094 -0.038 0.000 1.072 323 V CA -0.259 62.003 62.300 -0.064 0.000 1.148 323 V CB 0.204 31.962 31.823 -0.108 0.000 0.954 323 V HN -0.068 nan 8.190 nan 0.000 0.490 324 R N 2.993 123.423 120.500 -0.116 0.000 2.621 324 R HA 0.585 4.926 4.340 0.002 0.000 0.292 324 R C -1.296 174.909 176.300 -0.159 0.000 0.969 324 R CA -0.517 55.562 56.100 -0.036 0.000 0.887 324 R CB 1.849 32.143 30.300 -0.010 0.000 1.180 324 R HN 0.764 nan 8.270 nan 0.000 0.450 325 F N 0.115 120.053 119.950 -0.021 0.000 2.422 325 F HA 0.355 4.883 4.527 0.002 0.000 0.333 325 F C 1.111 176.884 175.800 -0.046 0.000 1.095 325 F CA -0.259 57.718 58.000 -0.038 0.000 1.038 325 F CB 1.849 40.828 39.000 -0.036 0.000 1.156 325 F HN 0.265 nan 8.300 nan 0.000 0.483 326 S N 3.409 119.166 115.700 0.094 0.000 2.475 326 S HA 0.776 5.247 4.470 0.002 0.000 0.298 326 S C -1.256 173.358 174.600 0.023 0.000 1.119 326 S CA -0.522 57.699 58.200 0.035 0.000 1.085 326 S CB 0.564 63.756 63.200 -0.014 0.000 1.028 326 S HN 0.467 nan 8.310 nan 0.000 0.489 327 L N 5.225 126.449 121.223 0.002 0.000 2.349 327 L HA 0.624 4.965 4.340 0.002 0.000 0.278 327 L C -0.741 176.111 176.870 -0.030 0.000 0.996 327 L CA -0.076 54.747 54.840 -0.029 0.000 0.825 327 L CB 1.631 43.670 42.059 -0.033 0.000 1.243 327 L HN 0.686 nan 8.230 nan 0.000 0.412 328 I N 2.799 123.346 120.570 -0.038 0.000 2.439 328 I HA 0.326 4.497 4.170 0.002 0.000 0.285 328 I C -0.179 175.921 176.117 -0.029 0.000 1.021 328 I CA -0.648 60.634 61.300 -0.030 0.000 1.091 328 I CB 1.932 39.916 38.000 -0.027 0.000 1.242 328 I HN 0.481 nan 8.210 nan 0.000 0.439 329 E N 4.549 124.735 120.200 -0.025 0.000 2.229 329 E HA 0.396 4.747 4.350 0.002 0.000 0.283 329 E C -1.057 175.536 176.600 -0.012 0.000 1.030 329 E CA -0.013 56.375 56.400 -0.020 0.000 0.836 329 E CB 1.694 31.381 29.700 -0.023 0.000 1.068 329 E HN 0.471 nan 8.360 nan 0.000 0.401 330 T N 3.833 118.383 114.554 -0.007 0.000 2.965 330 T HA 0.126 4.478 4.350 0.002 0.000 0.306 330 T C -0.938 173.763 174.700 0.001 0.000 0.991 330 T CA -0.696 61.402 62.100 -0.003 0.000 1.001 330 T CB 0.613 69.480 68.868 -0.003 0.000 0.984 330 T HN 0.412 nan 8.240 nan 0.000 0.446 331 D N 2.367 122.768 120.400 0.002 0.000 2.708 331 D HA -0.171 4.471 4.640 0.002 0.000 0.236 331 D C 1.284 177.589 176.300 0.008 0.000 1.146 331 D CA 2.218 56.221 54.000 0.005 0.000 0.662 331 D CB -1.312 39.491 40.800 0.004 0.000 1.059 331 D HN 1.244 nan 8.370 nan 0.000 0.428 332 G N -2.913 105.893 108.800 0.010 0.000 2.175 332 G HA2 -0.190 3.772 3.960 0.002 0.000 0.244 332 G HA3 -0.190 3.772 3.960 0.002 0.000 0.244 332 G C 0.242 175.156 174.900 0.023 0.000 0.982 332 G CA 0.131 45.242 45.100 0.017 0.000 0.641 332 G HN 0.746 nan 8.290 nan 0.000 0.527 333 V N 0.373 120.298 119.914 0.018 0.000 2.823 333 V HA 0.783 4.905 4.120 0.002 0.000 0.312 333 V C 0.139 176.241 176.094 0.012 0.000 1.072 333 V CA -0.453 61.863 62.300 0.027 0.000 0.937 333 V CB 2.041 33.884 31.823 0.032 0.000 1.013 333 V HN 0.219 nan 8.190 nan 0.000 0.430 334 T N 3.394 117.955 114.554 0.013 0.000 2.758 334 T HA 0.399 4.751 4.350 0.002 0.000 0.285 334 T C -0.079 174.603 174.700 -0.030 0.000 0.981 334 T CA -0.382 61.708 62.100 -0.017 0.000 0.965 334 T CB 0.748 69.594 68.868 -0.037 0.000 0.927 334 T HN 0.660 nan 8.240 nan 0.000 0.448 335 R N 3.251 123.720 120.500 -0.051 0.000 2.267 335 R HA 0.438 4.779 4.340 0.002 0.000 0.319 335 R C -1.076 175.127 176.300 -0.163 0.000 1.067 335 R CA -0.300 55.745 56.100 -0.091 0.000 0.936 335 R CB 0.266 30.533 30.300 -0.056 0.000 1.006 335 R HN 0.389 nan 8.270 nan 0.000 0.452 336 V N 4.952 124.655 119.914 -0.352 0.000 2.347 336 V HA 0.324 4.445 4.120 0.002 0.000 0.280 336 V C -0.397 175.507 176.094 -0.316 0.000 1.021 336 V CA -0.350 61.712 62.300 -0.397 0.000 0.847 336 V CB 1.221 32.533 31.823 -0.852 0.000 0.990 336 V HN 0.966 nan 8.190 nan 0.000 0.444 337 S N 5.028 120.671 115.700 -0.095 0.000 2.549 337 S HA 0.732 5.204 4.470 0.002 0.000 0.280 337 S C -0.867 173.636 174.600 -0.162 0.000 1.109 337 S CA -0.826 57.312 58.200 -0.103 0.000 0.905 337 S CB 1.686 64.830 63.200 -0.092 0.000 1.081 337 S HN 0.404 nan 8.310 nan 0.000 0.477 338 I N 2.575 122.973 120.570 -0.286 0.000 2.416 338 I HA 0.206 4.378 4.170 0.002 0.000 0.288 338 I C 1.045 177.011 176.117 -0.251 0.000 1.051 338 I CA -0.225 60.795 61.300 -0.466 0.000 1.375 338 I CB 0.628 38.326 38.000 -0.504 0.000 1.407 338 I HN 0.722 nan 8.210 nan 0.000 0.516 339 E N 0.000 120.067 120.200 -0.222 0.000 2.725 339 E HA 0.000 4.351 4.350 0.002 0.000 0.291 339 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 339 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440