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 1trm_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQR DATA SEQUENCE LXXGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNNIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.001 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 3.956 123.886 119.914 0.025 0.000 2.417 17 V HA 0.752 4.872 4.120 -0.000 0.000 0.291 17 V C 1.057 177.167 176.094 0.026 0.000 1.024 17 V CA 0.388 62.703 62.300 0.026 0.000 0.861 17 V CB 1.280 33.125 31.823 0.037 0.000 0.985 17 V HN 1.179 nan 8.190 nan 0.000 0.436 18 G N 3.505 112.312 108.800 0.013 0.000 2.143 18 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.249 18 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.249 18 G C 0.510 175.429 174.900 0.031 0.000 0.981 18 G CA 0.312 45.418 45.100 0.010 0.000 0.665 18 G HN 1.280 nan 8.290 nan 0.000 0.528 19 G N -0.566 108.241 108.800 0.012 0.000 2.773 19 G HA2 0.843 4.803 3.960 -0.000 0.000 0.186 19 G HA3 0.843 4.803 3.960 -0.000 0.000 0.186 19 G C -0.227 174.719 174.900 0.077 0.000 1.411 19 G CA -0.232 44.857 45.100 -0.019 0.000 1.054 19 G HN 1.325 nan 8.290 nan 0.000 0.579 20 Y N -3.341 116.947 120.300 -0.020 0.000 2.655 20 Y HA 0.632 5.182 4.550 -0.000 0.000 0.336 20 Y C -0.230 175.653 175.900 -0.029 0.000 1.154 20 Y CA -1.386 56.702 58.100 -0.020 0.000 1.055 20 Y CB 0.425 38.877 38.460 -0.013 0.000 1.295 20 Y HN 0.420 nan 8.280 nan 0.000 0.465 21 T N 1.954 116.582 114.554 0.124 0.000 2.817 21 T HA 0.166 4.516 4.350 -0.000 0.000 0.295 21 T C 0.004 174.774 174.700 0.116 0.000 0.958 21 T CA -0.240 61.894 62.100 0.057 0.000 1.157 21 T CB -0.507 68.413 68.868 0.087 0.000 0.898 21 T HN 0.725 nan 8.240 nan 0.000 0.536 22 c N 3.969 122.557 118.600 -0.021 0.000 2.679 22 c HA 0.124 4.694 4.570 -0.000 0.000 0.417 22 c C 1.324 175.481 174.090 0.112 0.000 1.302 22 c CA -0.626 55.718 56.329 0.025 0.000 1.973 22 c CB -0.452 42.007 42.510 -0.086 0.000 2.715 22 c HN 0.784 nan 8.230 nan 0.000 0.628 23 Q N 1.641 121.493 119.800 0.086 0.000 2.364 23 Q HA 0.091 4.431 4.340 -0.000 0.000 0.267 23 Q C 0.281 176.222 176.000 -0.097 0.000 0.999 23 Q CA 0.190 56.001 55.803 0.013 0.000 0.886 23 Q CB 0.580 29.325 28.738 0.012 0.000 1.243 23 Q HN 0.802 nan 8.270 nan 0.000 0.415 24 E N 3.943 123.985 120.200 -0.262 0.000 2.529 24 E HA -0.181 4.169 4.350 -0.000 0.000 0.259 24 E C -0.262 176.192 176.600 -0.244 0.000 0.966 24 E CA 0.090 56.178 56.400 -0.519 0.000 0.937 24 E CB 0.156 29.338 29.700 -0.864 0.000 0.923 24 E HN 0.655 nan 8.360 nan 0.000 0.468 25 N N 1.404 119.991 118.700 -0.189 0.000 2.732 25 N HA -0.288 4.452 4.740 -0.000 0.000 0.250 25 N C 0.758 176.222 175.510 -0.077 0.000 1.097 25 N CA 1.452 54.453 53.050 -0.081 0.000 0.812 25 N CB -1.747 36.708 38.487 -0.053 0.000 1.148 25 N HN 0.740 nan 8.380 nan 0.000 0.572 26 S N -1.262 114.387 115.700 -0.086 0.000 2.522 26 S HA 0.112 4.582 4.470 -0.000 0.000 0.227 26 S C 0.820 175.359 174.600 -0.102 0.000 0.986 26 S CA 0.621 58.784 58.200 -0.061 0.000 0.929 26 S CB 0.327 63.511 63.200 -0.028 0.000 0.769 26 S HN 0.141 nan 8.310 nan 0.000 0.529 27 V N 2.704 122.492 119.914 -0.209 0.000 2.320 27 V HA 0.352 4.472 4.120 -0.000 0.000 0.257 27 V C -1.679 174.078 176.094 -0.562 0.000 0.996 27 V CA -1.596 60.400 62.300 -0.506 0.000 0.928 27 V CB 0.757 32.272 31.823 -0.513 0.000 1.169 27 V HN 0.186 nan 8.190 nan 0.000 0.475 28 P HA -0.177 nan 4.420 nan 0.000 0.221 28 P C 1.117 178.383 177.300 -0.057 0.000 1.145 28 P CA 1.475 64.511 63.100 -0.108 0.000 0.795 28 P CB 0.091 31.801 31.700 0.017 0.000 0.775 29 Y N -1.181 119.148 120.300 0.049 0.000 2.511 29 Y HA 0.357 4.907 4.550 -0.000 0.000 0.279 29 Y C 1.235 177.176 175.900 0.067 0.000 1.157 29 Y CA -1.046 57.087 58.100 0.055 0.000 1.300 29 Y CB -1.407 37.081 38.460 0.045 0.000 1.052 29 Y HN -0.141 nan 8.280 nan 0.000 0.529 30 Q N 2.646 122.314 119.800 -0.220 0.000 2.332 30 Q HA 0.390 4.730 4.340 -0.000 0.000 0.263 30 Q C -0.344 175.746 176.000 0.151 0.000 0.979 30 Q CA -0.272 55.528 55.803 -0.006 0.000 0.885 30 Q CB 1.245 29.869 28.738 -0.189 0.000 1.218 30 Q HN 0.367 nan 8.270 nan 0.000 0.405 31 V N 0.766 120.800 119.914 0.201 0.000 3.019 31 V HA 0.865 4.985 4.120 -0.000 0.000 0.317 31 V C -0.789 175.455 176.094 0.250 0.000 1.094 31 V CA -0.609 61.800 62.300 0.182 0.000 1.000 31 V CB 2.103 33.984 31.823 0.097 0.000 1.060 31 V HN 0.737 nan 8.190 nan 0.000 0.443 32 S N 3.037 118.785 115.700 0.081 0.000 2.552 32 S HA 0.656 5.126 4.470 -0.000 0.000 0.314 32 S C -0.668 173.811 174.600 -0.201 0.000 1.099 32 S CA -0.804 57.379 58.200 -0.030 0.000 1.070 32 S CB 0.590 63.596 63.200 -0.324 0.000 0.998 32 S HN 0.836 nan 8.310 nan 0.000 0.474 33 L N 4.823 125.816 121.223 -0.384 0.000 2.313 33 L HA 0.472 4.812 4.340 -0.000 0.000 0.282 33 L C 0.491 176.966 176.870 -0.659 0.000 1.092 33 L CA -0.532 53.950 54.840 -0.597 0.000 0.831 33 L CB 0.190 41.758 42.059 -0.819 0.000 1.159 33 L HN 0.669 nan 8.230 nan 0.000 0.442 38 G N 0.879 109.471 108.800 -0.345 0.000 2.316 38 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.203 38 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.203 38 G C -0.365 174.510 174.900 -0.042 0.000 0.999 38 G CA 0.364 45.382 45.100 -0.137 0.000 0.649 38 G HN 1.306 nan 8.290 nan 0.000 0.489 39 Y N -1.489 118.799 120.300 -0.019 0.000 2.624 39 Y HA 0.744 5.294 4.550 -0.000 0.000 0.334 39 Y C -0.263 175.644 175.900 0.011 0.000 1.155 39 Y CA -1.535 56.560 58.100 -0.008 0.000 1.046 39 Y CB 0.200 38.667 38.460 0.011 0.000 1.316 39 Y HN 0.399 nan 8.280 nan 0.000 0.457 40 H N 2.523 121.595 119.070 0.003 0.000 3.107 40 H HA 0.140 4.696 4.556 -0.000 0.000 0.301 40 H C -0.106 175.308 175.328 0.144 0.000 0.981 40 H CA 0.671 56.661 56.048 -0.097 0.000 1.443 40 H CB 0.350 30.000 29.762 -0.187 0.000 1.479 40 H HN 0.690 nan 8.280 nan 0.000 0.564 41 F N 1.364 120.819 119.950 -0.826 0.000 2.831 41 F HA 0.443 4.970 4.527 -0.000 0.000 0.334 41 F C -0.578 174.996 175.800 -0.378 0.000 1.071 41 F CA -0.735 57.039 58.000 -0.375 0.000 1.172 41 F CB -0.051 38.866 39.000 -0.138 0.000 1.054 41 F HN 0.482 nan 8.300 nan 0.000 0.572 42 c N 0.271 118.177 118.600 -1.157 0.000 3.292 42 c HA 0.755 5.325 4.570 -0.000 0.000 0.338 42 c C 0.582 174.477 174.090 -0.324 0.000 1.323 42 c CA -0.578 55.401 56.329 -0.582 0.000 1.232 42 c CB 1.148 43.331 42.510 -0.546 0.000 1.517 42 c HN 0.705 nan 8.230 nan 0.000 0.470 43 G N -0.419 108.354 108.800 -0.044 0.000 2.938 43 G HA2 0.908 4.868 3.960 -0.000 0.000 0.258 43 G HA3 0.908 4.868 3.960 -0.000 0.000 0.258 43 G C -0.297 174.622 174.900 0.032 0.000 1.356 43 G CA 0.001 45.169 45.100 0.113 0.000 1.052 43 G HN 1.793 nan 8.290 nan 0.000 0.550 44 G N -2.141 106.716 108.800 0.095 0.000 2.321 44 G HA2 0.498 4.458 3.960 -0.000 0.000 0.298 44 G HA3 0.498 4.458 3.960 -0.000 0.000 0.298 44 G C -1.327 173.660 174.900 0.145 0.000 1.385 44 G CA -0.145 45.010 45.100 0.091 0.000 0.856 44 G HN 1.038 nan 8.290 nan 0.000 0.584 45 S N -0.812 114.980 115.700 0.154 0.000 2.536 45 S HA 0.604 5.074 4.470 -0.000 0.000 0.287 45 S C -0.659 174.043 174.600 0.170 0.000 1.101 45 S CA -0.585 57.740 58.200 0.209 0.000 0.950 45 S CB 1.806 65.114 63.200 0.180 0.000 1.056 45 S HN 0.944 nan 8.310 nan 0.000 0.481 46 L N 4.430 125.767 121.223 0.191 0.000 2.418 46 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 46 L C 0.677 177.629 176.870 0.138 0.000 1.135 46 L CA 0.316 55.252 54.840 0.161 0.000 0.870 46 L CB 0.015 42.171 42.059 0.161 0.000 1.154 46 L HN 0.806 nan 8.230 nan 0.000 0.462 47 I N 1.810 122.459 120.570 0.132 0.000 3.854 47 I HA 0.292 4.462 4.170 -0.000 0.000 0.312 47 I C 0.339 176.509 176.117 0.088 0.000 1.273 47 I CA -0.087 61.268 61.300 0.091 0.000 1.298 47 I CB -0.325 37.713 38.000 0.063 0.000 1.071 47 I HN 0.720 nan 8.210 nan 0.000 0.428 48 N N 0.777 119.552 118.700 0.126 0.000 3.116 48 N HA 0.003 4.743 4.740 -0.000 0.000 0.244 48 N C -0.546 175.044 175.510 0.133 0.000 1.485 48 N CA -0.007 53.114 53.050 0.119 0.000 0.884 48 N CB 0.662 39.215 38.487 0.110 0.000 1.415 48 N HN -0.018 nan 8.380 nan 0.000 0.524 49 D N -0.920 119.545 120.400 0.109 0.000 2.384 49 D HA -0.181 4.459 4.640 -0.000 0.000 0.222 49 D C 0.805 177.150 176.300 0.075 0.000 0.976 49 D CA 1.393 55.444 54.000 0.084 0.000 0.915 49 D CB 0.085 40.923 40.800 0.063 0.000 0.896 49 D HN 0.668 nan 8.370 nan 0.000 0.523 50 Q N -1.923 117.941 119.800 0.105 0.000 2.081 50 Q HA 0.174 4.514 4.340 -0.000 0.000 0.220 50 Q C -1.057 174.902 176.000 -0.068 0.000 0.775 50 Q CA -0.426 55.381 55.803 0.006 0.000 0.983 50 Q CB 0.829 29.549 28.738 -0.030 0.000 1.188 50 Q HN 0.118 nan 8.270 nan 0.000 0.458 51 W N 0.085 121.390 121.300 0.008 0.000 2.739 51 W HA 0.590 5.250 4.660 0.000 0.000 0.331 51 W C -0.726 175.804 176.519 0.019 0.000 1.049 51 W CA -0.551 56.797 57.345 0.005 0.000 1.234 51 W CB 1.503 30.955 29.460 -0.013 0.000 1.404 51 W HN -0.291 nan 8.180 nan 0.000 0.477 52 V N 3.783 123.857 119.914 0.268 0.000 2.715 52 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 52 V C -0.779 175.437 176.094 0.203 0.000 1.054 52 V CA -1.152 61.258 62.300 0.185 0.000 0.928 52 V CB 2.135 34.020 31.823 0.105 0.000 1.007 52 V HN 0.310 nan 8.190 nan 0.000 0.437 53 V N 3.929 123.940 119.914 0.162 0.000 2.630 53 V HA 0.900 5.020 4.120 -0.000 0.000 0.305 53 V C -0.049 176.113 176.094 0.113 0.000 1.046 53 V CA 0.468 62.859 62.300 0.151 0.000 0.934 53 V CB 2.110 34.019 31.823 0.142 0.000 1.003 53 V HN 1.040 nan 8.190 nan 0.000 0.451 54 S N 3.213 118.970 115.700 0.095 0.000 2.800 54 S HA 0.828 5.298 4.470 -0.000 0.000 0.293 54 S C -0.764 173.852 174.600 0.027 0.000 1.209 54 S CA 0.035 58.263 58.200 0.048 0.000 0.884 54 S CB 1.325 64.531 63.200 0.010 0.000 1.244 54 S HN 1.499 nan 8.310 nan 0.000 0.540 55 A N 0.583 123.392 122.820 -0.018 0.000 2.304 55 A HA 0.757 5.077 4.320 -0.000 0.000 0.301 55 A C 1.089 178.595 177.584 -0.131 0.000 1.132 55 A CA 0.220 52.241 52.037 -0.026 0.000 0.819 55 A CB 0.502 19.562 19.000 0.100 0.000 1.094 55 A HN 1.359 nan 8.150 nan 0.000 0.492 56 A N 0.851 123.481 122.820 -0.316 0.000 2.067 56 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 56 A C 1.665 178.936 177.584 -0.522 0.000 1.158 56 A CA 1.650 53.291 52.037 -0.659 0.000 0.661 56 A CB -0.814 17.517 19.000 -1.116 0.000 0.801 56 A HN 1.046 nan 8.150 nan 0.000 0.452 57 H N -2.531 116.313 119.070 -0.377 0.000 2.548 57 H HA 0.053 4.609 4.556 -0.000 0.000 0.268 57 H C 1.208 176.583 175.328 0.078 0.000 0.975 57 H CA 1.028 57.055 56.048 -0.034 0.000 1.195 57 H CB -0.803 29.018 29.762 0.099 0.000 1.397 57 H HN 0.345 nan 8.280 nan 0.000 0.572 58 c N 1.484 119.969 118.600 -0.192 0.000 2.625 58 c HA 0.109 4.679 4.570 -0.000 0.000 0.285 58 c C 0.597 174.769 174.090 0.137 0.000 1.279 58 c CA -0.666 55.640 56.329 -0.037 0.000 1.698 58 c CB -2.493 39.933 42.510 -0.141 0.000 1.821 58 c HN 0.507 nan 8.230 nan 0.000 0.600 59 Y N 3.061 123.355 120.300 -0.011 0.000 2.729 59 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 59 Y C 0.448 176.335 175.900 -0.021 0.000 1.208 59 Y CA 1.082 59.180 58.100 -0.004 0.000 1.521 59 Y CB 0.003 38.453 38.460 -0.018 0.000 1.233 59 Y HN 0.249 nan 8.280 nan 0.000 0.539 60 K N 3.561 123.498 120.400 -0.771 0.000 2.464 60 K HA 0.158 4.478 4.320 -0.000 0.000 0.253 60 K C 0.537 176.632 176.600 -0.841 0.000 0.933 60 K CA -0.137 55.764 56.287 -0.644 0.000 0.801 60 K CB 1.999 34.192 32.500 -0.510 0.000 1.271 60 K HN 0.659 nan 8.250 nan 0.000 0.430 61 S N 2.103 117.504 115.700 -0.499 0.000 2.447 61 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 61 S C 0.648 175.116 174.600 -0.220 0.000 1.006 61 S CA 0.731 58.753 58.200 -0.296 0.000 0.957 61 S CB 0.156 63.327 63.200 -0.048 0.000 0.773 61 S HN 0.513 nan 8.310 nan 0.000 0.507 62 R N 0.208 120.575 120.500 -0.222 0.000 2.502 62 R HA 0.611 4.951 4.340 -0.000 0.000 0.298 62 R C -1.672 174.530 176.300 -0.162 0.000 1.018 62 R CA -0.377 55.628 56.100 -0.158 0.000 0.899 62 R CB 1.357 31.583 30.300 -0.123 0.000 1.181 62 R HN 0.340 nan 8.270 nan 0.000 0.444 63 I N 2.292 122.786 120.570 -0.127 0.000 2.608 63 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 63 I C 0.028 176.093 176.117 -0.087 0.000 1.049 63 I CA -0.691 60.562 61.300 -0.078 0.000 1.063 63 I CB 2.499 40.469 38.000 -0.051 0.000 1.248 63 I HN 0.483 nan 8.210 nan 0.000 0.424 64 Q N 5.157 124.898 119.800 -0.099 0.000 2.527 64 Q HA 0.698 5.038 4.340 -0.000 0.000 0.220 64 Q C -1.259 174.646 176.000 -0.158 0.000 1.014 64 Q CA -0.798 54.930 55.803 -0.125 0.000 0.978 64 Q CB 1.942 30.578 28.738 -0.169 0.000 1.245 64 Q HN 0.557 nan 8.270 nan 0.000 0.513 65 R N 0.825 121.247 120.500 -0.129 0.000 3.321 65 R HA 0.255 4.595 4.340 -0.000 0.000 0.285 65 R C -1.685 174.639 176.300 0.040 0.000 1.149 65 R CA -0.267 55.773 56.100 -0.101 0.000 1.191 65 R CB 0.262 30.339 30.300 -0.371 0.000 1.276 65 R HN 0.442 nan 8.270 nan 0.000 0.429 70 E N -0.114 120.214 120.200 0.214 0.000 2.374 70 E HA 0.424 4.774 4.350 -0.000 0.000 0.260 70 E C 0.523 177.379 176.600 0.426 0.000 1.101 70 E CA -0.075 56.479 56.400 0.256 0.000 0.907 70 E CB 1.872 31.637 29.700 0.107 0.000 1.014 70 E HN 0.388 nan 8.360 nan 0.000 0.427 71 H N 1.314 120.553 119.070 0.281 0.000 1.985 71 H HA 0.137 4.693 4.556 -0.000 0.000 0.159 71 H C -0.138 175.414 175.328 0.373 0.000 1.010 71 H CA 0.162 56.384 56.048 0.290 0.000 1.075 71 H CB 0.212 30.061 29.762 0.143 0.000 0.963 71 H HN 0.462 nan 8.280 nan 0.000 0.330 72 N N 0.747 119.514 118.700 0.113 0.000 2.415 72 N HA 0.097 4.836 4.740 -0.000 0.000 0.246 72 N C 0.656 176.147 175.510 -0.031 0.000 1.078 72 N CA -0.067 52.992 53.050 0.016 0.000 0.942 72 N CB 0.449 38.953 38.487 0.029 0.000 1.140 72 N HN 0.363 nan 8.380 nan 0.000 0.501 73 I N 3.702 124.169 120.570 -0.171 0.000 2.530 73 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 73 I C 0.999 176.994 176.117 -0.204 0.000 1.179 73 I CA 1.118 62.162 61.300 -0.427 0.000 1.440 73 I CB -0.012 37.409 38.000 -0.966 0.000 1.087 73 I HN 0.678 nan 8.210 nan 0.000 0.440 74 N N -1.063 117.582 118.700 -0.090 0.000 2.184 74 N HA 0.219 4.959 4.740 -0.000 0.000 0.206 74 N C -0.675 174.835 175.510 0.001 0.000 1.151 74 N CA 0.231 53.259 53.050 -0.036 0.000 0.878 74 N CB 1.431 39.903 38.487 -0.025 0.000 1.014 74 N HN 0.022 nan 8.380 nan 0.000 0.512 75 V N 1.583 121.506 119.914 0.015 0.000 2.709 75 V HA 0.346 4.466 4.120 -0.000 0.000 0.308 75 V C -0.007 176.115 176.094 0.048 0.000 1.062 75 V CA -0.835 61.483 62.300 0.031 0.000 0.901 75 V CB 3.124 34.967 31.823 0.033 0.000 1.003 75 V HN 0.009 nan 8.190 nan 0.000 0.425 76 L N 3.693 124.942 121.223 0.043 0.000 2.418 76 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 76 L C 0.881 177.765 176.870 0.022 0.000 1.135 76 L CA 0.382 55.239 54.840 0.030 0.000 0.870 76 L CB 0.945 43.006 42.059 0.003 0.000 1.154 76 L HN 0.851 nan 8.230 nan 0.000 0.462 77 E N 1.745 121.960 120.200 0.025 0.000 2.511 77 E HA 0.180 4.530 4.350 -0.000 0.000 0.209 77 E C 1.238 177.843 176.600 0.008 0.000 0.986 77 E CA 0.520 56.938 56.400 0.031 0.000 0.974 77 E CB 0.712 30.454 29.700 0.070 0.000 1.030 77 E HN 0.953 nan 8.360 nan 0.000 0.490 78 G N 1.335 110.123 108.800 -0.020 0.000 2.175 78 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 78 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 78 G C 0.728 175.608 174.900 -0.034 0.000 0.982 78 G CA 0.347 45.426 45.100 -0.035 0.000 0.641 78 G HN 0.278 nan 8.290 nan 0.000 0.527 79 N N 0.265 118.955 118.700 -0.017 0.000 2.197 79 N HA 0.120 4.860 4.740 -0.000 0.000 0.201 79 N C -0.156 175.354 175.510 0.000 0.000 1.148 79 N CA 0.204 53.253 53.050 -0.003 0.000 0.883 79 N CB 0.598 39.098 38.487 0.022 0.000 1.012 79 N HN 0.495 nan 8.380 nan 0.000 0.507 80 E N 1.679 121.866 120.200 -0.021 0.000 2.373 80 E HA 0.141 4.490 4.350 -0.000 0.000 0.267 80 E C -0.242 176.332 176.600 -0.042 0.000 1.032 80 E CA 0.277 56.688 56.400 0.018 0.000 0.889 80 E CB 0.624 30.401 29.700 0.128 0.000 0.984 80 E HN 0.144 nan 8.360 nan 0.000 0.425 81 Q N 1.879 121.728 119.800 0.082 0.000 2.333 81 Q HA 0.465 4.805 4.340 -0.000 0.000 0.267 81 Q C -0.765 175.402 176.000 0.278 0.000 1.012 81 Q CA -0.375 55.463 55.803 0.058 0.000 0.824 81 Q CB 1.724 30.487 28.738 0.041 0.000 1.290 81 Q HN 0.501 nan 8.270 nan 0.000 0.449 82 F N 2.176 122.111 119.950 -0.025 0.000 2.332 82 F HA 0.516 5.043 4.527 -0.000 0.000 0.368 82 F C -0.285 175.493 175.800 -0.037 0.000 1.110 82 F CA -1.143 56.835 58.000 -0.035 0.000 1.087 82 F CB 1.093 40.069 39.000 -0.040 0.000 1.235 82 F HN 0.207 nan 8.300 nan 0.000 0.470 83 V N 2.643 122.628 119.914 0.118 0.000 2.656 83 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 83 V C -0.294 175.794 176.094 -0.009 0.000 1.051 83 V CA -1.148 61.175 62.300 0.039 0.000 0.893 83 V CB 1.988 33.819 31.823 0.013 0.000 0.999 83 V HN 0.568 nan 8.190 nan 0.000 0.426 84 N N 2.029 120.715 118.700 -0.024 0.000 2.503 84 N HA 0.502 5.242 4.740 -0.000 0.000 0.267 84 N C 0.112 175.577 175.510 -0.076 0.000 1.214 84 N CA -0.124 52.894 53.050 -0.052 0.000 0.959 84 N CB 1.068 39.528 38.487 -0.046 0.000 1.142 84 N HN 0.957 nan 8.380 nan 0.000 0.455 85 A N 0.537 123.306 122.820 -0.086 0.000 2.404 85 A HA 0.495 4.815 4.320 -0.000 0.000 0.273 85 A C 0.947 178.464 177.584 -0.111 0.000 1.144 85 A CA -0.134 51.840 52.037 -0.106 0.000 0.806 85 A CB -0.117 18.827 19.000 -0.094 0.000 1.080 85 A HN 0.749 nan 8.150 nan 0.000 0.509 86 A N 2.955 125.687 122.820 -0.146 0.000 2.044 86 A HA 0.318 4.638 4.320 -0.000 0.000 0.213 86 A C 0.957 178.468 177.584 -0.121 0.000 1.169 86 A CA 0.992 52.952 52.037 -0.129 0.000 0.724 86 A CB 0.117 19.026 19.000 -0.152 0.000 0.840 86 A HN 0.686 nan 8.150 nan 0.000 0.463 87 K N -0.879 119.424 120.400 -0.162 0.000 2.498 87 K HA 0.674 4.994 4.320 -0.000 0.000 0.254 87 K C -1.945 174.625 176.600 -0.050 0.000 0.933 87 K CA -0.290 55.940 56.287 -0.095 0.000 0.806 87 K CB 2.143 34.547 32.500 -0.161 0.000 1.301 87 K HN 0.148 nan 8.250 nan 0.000 0.432 88 I N 4.298 124.908 120.570 0.067 0.000 2.476 88 I HA 0.368 4.538 4.170 -0.000 0.000 0.281 88 I C -1.001 175.265 176.117 0.249 0.000 1.040 88 I CA -0.298 61.096 61.300 0.157 0.000 1.094 88 I CB 1.395 39.502 38.000 0.177 0.000 1.219 88 I HN 0.398 nan 8.210 nan 0.000 0.450 89 I N 6.703 127.433 120.570 0.266 0.000 2.359 89 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 89 I C 0.112 176.412 176.117 0.305 0.000 1.018 89 I CA -0.506 60.959 61.300 0.277 0.000 1.173 89 I CB 0.811 38.985 38.000 0.290 0.000 1.326 89 I HN 0.437 nan 8.210 nan 0.000 0.462 90 K N 4.025 124.553 120.400 0.214 0.000 2.258 90 K HA 0.157 4.477 4.320 -0.000 0.000 0.264 90 K C 0.251 176.974 176.600 0.205 0.000 1.007 90 K CA -0.571 55.806 56.287 0.150 0.000 0.941 90 K CB 0.465 32.976 32.500 0.019 0.000 0.966 90 K HN 0.463 nan 8.250 nan 0.000 0.480 91 H N 4.318 123.381 119.070 -0.012 0.000 2.886 91 H HA 0.007 4.563 4.556 -0.000 0.000 0.329 91 H C -1.657 173.627 175.328 -0.073 0.000 1.044 91 H CA -1.478 54.387 56.048 -0.305 0.000 1.456 91 H CB 1.116 30.487 29.762 -0.652 0.000 1.464 91 H HN 0.425 nan 8.280 nan 0.000 0.573 92 P HA -0.167 nan 4.420 nan 0.000 0.217 92 P C 0.184 177.536 177.300 0.087 0.000 1.148 92 P CA 1.531 64.604 63.100 -0.045 0.000 0.834 92 P CB 0.264 31.914 31.700 -0.084 0.000 0.783 93 N N -1.442 117.445 118.700 0.311 0.000 2.336 93 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 93 N C 0.236 175.821 175.510 0.125 0.000 1.113 93 N CA -0.425 52.752 53.050 0.211 0.000 0.858 93 N CB -0.624 37.965 38.487 0.172 0.000 0.970 93 N HN 0.084 nan 8.380 nan 0.000 0.471 94 F N 2.459 122.439 119.950 0.050 0.000 2.433 94 F HA -0.131 4.396 4.527 -0.000 0.000 0.398 94 F C 0.279 176.058 175.800 -0.034 0.000 1.002 94 F CA -0.176 57.812 58.000 -0.020 0.000 1.053 94 F CB 0.117 39.111 39.000 -0.011 0.000 0.928 94 F HN 0.012 nan 8.300 nan 0.000 0.529 95 D N 6.016 125.975 120.400 -0.734 0.000 2.317 95 D HA 0.151 4.791 4.640 -0.000 0.000 0.234 95 D C 1.100 176.741 176.300 -1.099 0.000 1.112 95 D CA -0.632 52.949 54.000 -0.699 0.000 0.840 95 D CB 1.020 41.602 40.800 -0.363 0.000 1.078 95 D HN 0.689 nan 8.370 nan 0.000 0.486 96 R N 3.819 123.761 120.500 -0.930 0.000 2.092 96 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 96 R C 1.643 177.732 176.300 -0.352 0.000 1.119 96 R CA 0.823 56.540 56.100 -0.639 0.000 0.970 96 R CB -0.024 30.117 30.300 -0.265 0.000 0.864 96 R HN 0.248 nan 8.270 nan 0.000 0.440 97 K N 0.667 120.884 120.400 -0.306 0.000 1.991 97 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 97 K C 2.160 178.591 176.600 -0.282 0.000 1.045 97 K CA 1.990 58.137 56.287 -0.232 0.000 0.937 97 K CB -0.159 32.231 32.500 -0.182 0.000 0.720 97 K HN 0.401 nan 8.250 nan 0.000 0.438 98 T N -0.945 113.432 114.554 -0.295 0.000 3.023 98 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 98 T C 1.193 175.672 174.700 -0.367 0.000 1.093 98 T CA 0.727 62.639 62.100 -0.313 0.000 1.129 98 T CB -0.232 68.506 68.868 -0.217 0.000 0.899 98 T HN 0.420 nan 8.240 nan 0.000 0.491 99 L N 0.051 121.080 121.223 -0.324 0.000 4.291 99 L HA -0.170 4.170 4.340 -0.000 0.000 0.413 99 L C 0.128 176.996 176.870 -0.003 0.000 1.162 99 L CA 0.162 54.917 54.840 -0.142 0.000 0.961 99 L CB -2.629 39.291 42.059 -0.232 0.000 2.095 99 L HN 0.422 nan 8.230 nan 0.000 0.838 100 N N 1.551 120.193 118.700 -0.096 0.000 2.530 100 N HA 0.229 4.969 4.740 -0.000 0.000 0.273 100 N C 0.591 176.128 175.510 0.045 0.000 1.173 100 N CA 0.835 53.880 53.050 -0.010 0.000 0.967 100 N CB 0.341 38.794 38.487 -0.057 0.000 1.109 100 N HN 0.275 nan 8.380 nan 0.000 0.453 101 N N 0.217 118.941 118.700 0.039 0.000 2.783 101 N HA -0.243 4.497 4.740 -0.000 0.000 0.247 101 N C -1.314 174.213 175.510 0.027 0.000 1.089 101 N CA 0.100 53.086 53.050 -0.107 0.000 0.690 101 N CB -1.332 37.003 38.487 -0.253 0.000 0.991 101 N HN 0.534 nan 8.380 nan 0.000 0.552 102 N N 1.448 120.196 118.700 0.080 0.000 3.050 102 N HA 0.405 5.145 4.740 -0.000 0.000 0.289 102 N C -0.963 174.483 175.510 -0.107 0.000 1.209 102 N CA 0.220 53.311 53.050 0.069 0.000 1.154 102 N CB 0.122 38.737 38.487 0.214 0.000 1.444 102 N HN 0.504 nan 8.380 nan 0.000 0.529 103 I N 1.204 121.637 120.570 -0.228 0.000 2.841 103 I HA 0.429 4.599 4.170 -0.000 0.000 0.298 103 I C -1.454 174.631 176.117 -0.055 0.000 1.304 103 I CA -0.823 60.365 61.300 -0.186 0.000 1.019 103 I CB 1.696 39.439 38.000 -0.429 0.000 1.282 103 I HN 0.267 nan 8.210 nan 0.000 0.432 104 M N 6.649 126.304 119.600 0.093 0.000 2.716 104 M HA 0.646 5.126 4.480 -0.000 0.000 0.278 104 M C -2.292 174.191 176.300 0.305 0.000 1.281 104 M CA -0.588 54.847 55.300 0.226 0.000 0.814 104 M CB 2.429 35.095 32.600 0.109 0.000 1.719 104 M HN 0.509 nan 8.290 nan 0.000 0.457 105 L N 2.304 123.728 121.223 0.334 0.000 2.408 105 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 105 L C -1.466 175.611 176.870 0.346 0.000 0.986 105 L CA -0.582 54.468 54.840 0.350 0.000 0.820 105 L CB 2.342 44.586 42.059 0.309 0.000 1.303 105 L HN 0.649 nan 8.230 nan 0.000 0.411 106 I N 3.363 124.113 120.570 0.300 0.000 2.389 106 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 106 I C -0.253 175.764 176.117 -0.166 0.000 0.999 106 I CA -0.517 60.829 61.300 0.076 0.000 1.129 106 I CB 1.783 39.798 38.000 0.026 0.000 1.288 106 I HN 0.440 nan 8.210 nan 0.000 0.444 107 K N 7.396 127.447 120.400 -0.581 0.000 2.211 107 K HA 0.519 4.839 4.320 -0.000 0.000 0.275 107 K C -0.748 175.520 176.600 -0.554 0.000 1.024 107 K CA -0.549 55.030 56.287 -1.180 0.000 0.887 107 K CB 0.985 32.551 32.500 -1.556 0.000 1.084 107 K HN 0.575 nan 8.250 nan 0.000 0.463 108 L N 2.216 123.179 121.223 -0.434 0.000 2.453 108 L HA 0.078 4.418 4.340 -0.000 0.000 0.261 108 L C 1.766 178.517 176.870 -0.199 0.000 1.179 108 L CA -0.213 54.491 54.840 -0.226 0.000 0.813 108 L CB 1.244 43.219 42.059 -0.141 0.000 1.110 108 L HN 0.765 nan 8.230 nan 0.000 0.466 109 S N -0.117 115.506 115.700 -0.128 0.000 2.368 109 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 109 S C 0.607 175.159 174.600 -0.080 0.000 1.030 109 S CA 1.261 59.402 58.200 -0.098 0.000 0.999 109 S CB 0.070 63.232 63.200 -0.064 0.000 0.844 109 S HN 0.813 nan 8.310 nan 0.000 0.459 110 S N 0.474 116.136 115.700 -0.064 0.000 2.632 110 S HA 0.656 5.126 4.470 -0.000 0.000 0.289 110 S C -3.241 171.333 174.600 -0.042 0.000 1.115 110 S CA -1.737 56.436 58.200 -0.046 0.000 0.889 110 S CB 1.662 64.846 63.200 -0.027 0.000 1.116 110 S HN -0.001 nan 8.310 nan 0.000 0.486 111 P HA 0.305 nan 4.420 nan 0.000 0.275 111 P C 0.231 177.534 177.300 0.005 0.000 1.228 111 P CA -0.486 62.610 63.100 -0.006 0.000 0.786 111 P CB 0.456 32.161 31.700 0.009 0.000 0.927 112 V N -0.233 119.692 119.914 0.018 0.000 3.441 112 V HA 0.417 4.537 4.120 -0.000 0.000 0.300 112 V C 0.480 176.589 176.094 0.024 0.000 1.062 112 V CA -0.675 61.640 62.300 0.024 0.000 1.064 112 V CB 0.272 32.118 31.823 0.039 0.000 1.197 112 V HN 0.374 nan 8.190 nan 0.000 0.451 113 K N 1.598 122.011 120.400 0.023 0.000 2.262 113 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 113 K C -0.904 175.713 176.600 0.029 0.000 1.066 113 K CA -0.353 55.946 56.287 0.021 0.000 0.901 113 K CB 0.610 33.117 32.500 0.012 0.000 1.089 113 K HN 0.746 nan 8.250 nan 0.000 0.476 114 L N 6.267 127.509 121.223 0.032 0.000 2.360 114 L HA 0.205 4.545 4.340 -0.000 0.000 0.276 114 L C 0.753 177.642 176.870 0.032 0.000 1.121 114 L CA -0.041 54.822 54.840 0.038 0.000 0.845 114 L CB 0.286 42.370 42.059 0.041 0.000 1.143 114 L HN 0.809 nan 8.230 nan 0.000 0.452 115 N N 2.055 120.776 118.700 0.034 0.000 3.439 115 N HA 0.327 5.067 4.740 -0.000 0.000 0.313 115 N C 0.335 175.863 175.510 0.030 0.000 1.598 115 N CA -0.451 52.615 53.050 0.027 0.000 0.830 115 N CB 1.335 39.834 38.487 0.020 0.000 1.849 115 N HN 0.315 nan 8.380 nan 0.000 0.598 116 A N -0.078 122.756 122.820 0.023 0.000 2.070 116 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 116 A C 1.974 179.571 177.584 0.022 0.000 1.159 116 A CA 1.128 53.179 52.037 0.023 0.000 0.656 116 A CB -0.701 18.306 19.000 0.013 0.000 0.800 116 A HN 0.660 nan 8.150 nan 0.000 0.453 117 R N -1.271 119.242 120.500 0.022 0.000 2.265 117 R HA 0.227 4.566 4.340 -0.000 0.000 0.194 117 R C -0.575 175.747 176.300 0.037 0.000 0.931 117 R CA 0.466 56.579 56.100 0.022 0.000 1.032 117 R CB -0.075 30.236 30.300 0.019 0.000 0.980 117 R HN 0.203 nan 8.270 nan 0.000 0.497 118 V N 1.732 121.673 119.914 0.046 0.000 2.357 118 V HA 0.634 4.754 4.120 -0.000 0.000 0.281 118 V C -0.506 175.631 176.094 0.072 0.000 1.015 118 V CA -0.816 61.523 62.300 0.064 0.000 0.827 118 V CB 1.194 33.054 31.823 0.063 0.000 1.018 118 V HN 0.378 nan 8.190 nan 0.000 0.432 119 A N 3.279 126.157 122.820 0.095 0.000 2.454 119 A HA 0.912 5.232 4.320 -0.000 0.000 0.302 119 A C -0.027 177.656 177.584 0.165 0.000 1.079 119 A CA -0.547 51.561 52.037 0.118 0.000 0.731 119 A CB 1.793 20.865 19.000 0.120 0.000 1.299 119 A HN 0.551 nan 8.150 nan 0.000 0.413 120 T N 0.126 114.758 114.554 0.131 0.000 2.816 120 T HA 0.480 4.830 4.350 -0.000 0.000 0.282 120 T C -0.216 174.540 174.700 0.093 0.000 0.993 120 T CA -0.172 62.001 62.100 0.121 0.000 0.994 120 T CB 1.317 70.231 68.868 0.076 0.000 1.025 120 T HN 1.018 nan 8.240 nan 0.000 0.529 121 V N 0.785 120.691 119.914 -0.013 0.000 2.628 121 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 121 V C -0.052 175.968 176.094 -0.124 0.000 1.045 121 V CA -0.960 61.212 62.300 -0.214 0.000 0.905 121 V CB 1.218 32.639 31.823 -0.670 0.000 0.997 121 V HN 1.124 nan 8.190 nan 0.000 0.436 122 A N 6.320 129.071 122.820 -0.115 0.000 2.483 122 A HA 0.520 4.840 4.320 -0.000 0.000 0.238 122 A C -0.092 177.454 177.584 -0.063 0.000 1.070 122 A CA -0.128 51.869 52.037 -0.067 0.000 0.770 122 A CB 0.015 18.987 19.000 -0.047 0.000 1.008 122 A HN 0.908 nan 8.150 nan 0.000 0.497 123 L N 2.944 124.148 121.223 -0.032 0.000 2.439 123 L HA 0.341 4.681 4.340 -0.000 0.000 0.261 123 L C -1.585 175.279 176.870 -0.010 0.000 1.153 123 L CA -1.816 53.017 54.840 -0.012 0.000 0.808 123 L CB 0.957 43.019 42.059 0.005 0.000 1.126 123 L HN 0.586 nan 8.230 nan 0.000 0.460 124 P HA 0.035 nan 4.420 nan 0.000 0.268 124 P C -0.606 176.695 177.300 0.001 0.000 1.204 124 P CA 0.003 63.104 63.100 0.002 0.000 0.768 124 P CB 1.304 33.008 31.700 0.006 0.000 0.842 128 c N 2.715 121.309 118.600 -0.011 0.000 2.555 128 c HA 0.714 5.284 4.570 -0.000 0.000 0.385 128 c C 1.470 175.551 174.090 -0.015 0.000 1.296 128 c CA 0.005 56.327 56.329 -0.012 0.000 1.757 128 c CB -1.194 41.307 42.510 -0.015 0.000 2.445 128 c HN 1.005 nan 8.230 nan 0.000 0.571 129 A N 6.476 129.285 122.820 -0.018 0.000 2.483 129 A HA 0.521 4.841 4.320 -0.000 0.000 0.238 129 A C -1.958 175.611 177.584 -0.025 0.000 1.070 129 A CA -0.455 51.568 52.037 -0.023 0.000 0.770 129 A CB -0.207 18.775 19.000 -0.031 0.000 1.008 129 A HN 0.723 nan 8.150 nan 0.000 0.497 133 G N 0.968 109.739 108.800 -0.048 0.000 2.213 133 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.226 133 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.226 133 G C 0.507 175.384 174.900 -0.039 0.000 0.992 133 G CA 0.475 45.552 45.100 -0.039 0.000 0.632 133 G HN 1.704 nan 8.290 nan 0.000 0.511 134 T N 2.976 117.503 114.554 -0.044 0.000 2.928 134 T HA 0.399 4.748 4.350 -0.000 0.000 0.305 134 T C 0.276 174.946 174.700 -0.051 0.000 1.035 134 T CA 0.259 62.334 62.100 -0.041 0.000 1.145 134 T CB 1.208 70.051 68.868 -0.042 0.000 0.963 134 T HN 0.252 nan 8.240 nan 0.000 0.545 135 Q N 1.581 121.362 119.800 -0.032 0.000 2.288 135 Q HA 0.339 4.679 4.340 -0.000 0.000 0.258 135 Q C -0.568 175.414 176.000 -0.029 0.000 0.957 135 Q CA -0.071 55.718 55.803 -0.025 0.000 0.919 135 Q CB 0.941 29.681 28.738 0.004 0.000 1.185 135 Q HN 0.738 nan 8.270 nan 0.000 0.408 136 c N 2.277 120.850 118.600 -0.044 0.000 2.779 136 c HA 0.545 5.115 4.570 -0.000 0.000 0.314 136 c C -0.356 173.723 174.090 -0.017 0.000 1.231 136 c CA -0.964 55.337 56.329 -0.047 0.000 1.652 136 c CB 1.338 43.784 42.510 -0.107 0.000 2.198 136 c HN 0.727 nan 8.230 nan 0.000 0.483 137 L N 2.676 123.901 121.223 0.004 0.000 2.264 137 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 137 L C -0.675 176.200 176.870 0.008 0.000 1.044 137 L CA 0.196 55.053 54.840 0.028 0.000 0.807 137 L CB 0.134 42.237 42.059 0.074 0.000 1.192 137 L HN 0.544 nan 8.230 nan 0.000 0.425 138 I N 4.147 124.708 120.570 -0.015 0.000 2.474 138 I HA 0.671 4.841 4.170 -0.000 0.000 0.294 138 I C -0.223 175.858 176.117 -0.060 0.000 1.005 138 I CA -0.255 61.039 61.300 -0.010 0.000 1.113 138 I CB 1.973 39.979 38.000 0.010 0.000 1.289 138 I HN 0.685 nan 8.210 nan 0.000 0.436 139 S N 2.875 118.538 115.700 -0.061 0.000 2.579 139 S HA 1.013 5.483 4.470 -0.000 0.000 0.272 139 S C -0.545 173.936 174.600 -0.198 0.000 1.141 139 S CA -0.723 57.364 58.200 -0.190 0.000 0.843 139 S CB 2.282 65.325 63.200 -0.262 0.000 1.122 139 S HN 1.194 nan 8.310 nan 0.000 0.468 140 G N -0.380 108.203 108.800 -0.360 0.000 2.316 140 G HA2 0.407 4.367 3.960 -0.000 0.000 0.296 140 G HA3 0.407 4.367 3.960 -0.000 0.000 0.296 140 G C -1.568 173.093 174.900 -0.398 0.000 1.399 140 G CA -0.827 44.102 45.100 -0.285 0.000 0.833 140 G HN 0.663 nan 8.290 nan 0.000 0.565 141 W N 1.295 122.480 121.300 -0.192 0.000 2.764 141 W HA 0.423 5.083 4.660 -0.000 0.000 0.427 141 W C 0.952 177.377 176.519 -0.157 0.000 0.896 141 W CA -0.303 56.877 57.345 -0.274 0.000 2.307 141 W CB 1.043 30.186 29.460 -0.528 0.000 1.192 141 W HN 0.815 nan 8.180 nan 0.000 0.731 142 G N 1.167 110.041 108.800 0.123 0.000 2.616 142 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.268 142 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.268 142 G C -0.154 174.797 174.900 0.085 0.000 1.213 142 G CA -0.467 44.713 45.100 0.133 0.000 0.926 142 G HN 0.089 nan 8.290 nan 0.000 0.523 143 N N -1.262 117.489 118.700 0.084 0.000 2.412 143 N HA 0.064 4.804 4.740 -0.000 0.000 0.254 143 N C 1.514 177.047 175.510 0.038 0.000 1.232 143 N CA 0.948 54.032 53.050 0.057 0.000 0.880 143 N CB 0.776 39.295 38.487 0.053 0.000 1.076 143 N HN 0.461 nan 8.380 nan 0.000 0.458 144 T N 0.703 115.273 114.554 0.027 0.000 3.069 144 T HA 0.258 4.608 4.350 -0.000 0.000 0.252 144 T C 0.460 175.169 174.700 0.016 0.000 1.053 144 T CA -0.125 61.984 62.100 0.015 0.000 0.964 144 T CB -0.181 68.691 68.868 0.008 0.000 1.005 144 T HN 0.234 nan 8.240 nan 0.000 0.532 145 L N 0.654 121.888 121.223 0.018 0.000 2.333 145 L HA 0.548 4.888 4.340 -0.000 0.000 0.269 145 L C 1.459 178.338 176.870 0.014 0.000 1.010 145 L CA -0.761 54.088 54.840 0.015 0.000 0.818 145 L CB 2.059 44.126 42.059 0.013 0.000 1.306 145 L HN 0.039 nan 8.230 nan 0.000 0.430 146 S N -0.270 115.437 115.700 0.012 0.000 2.446 146 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 146 S C 0.524 175.125 174.600 0.001 0.000 1.016 146 S CA 0.461 58.667 58.200 0.010 0.000 0.943 146 S CB 0.138 63.346 63.200 0.014 0.000 0.786 146 S HN 0.538 nan 8.310 nan 0.000 0.508 147 S N -0.511 115.191 115.700 0.004 0.000 2.720 147 S HA 0.601 5.070 4.470 -0.000 0.000 0.278 147 S C -0.416 174.186 174.600 0.005 0.000 1.172 147 S CA 0.202 58.403 58.200 0.001 0.000 1.019 147 S CB 0.671 63.873 63.200 0.003 0.000 1.049 147 S HN 1.058 nan 8.310 nan 0.000 0.483 148 G N 1.950 110.753 108.800 0.004 0.000 2.555 148 G HA2 0.004 3.964 3.960 -0.000 0.000 0.686 148 G HA3 0.004 3.964 3.960 -0.000 0.000 0.686 148 G C -1.460 173.446 174.900 0.010 0.000 1.275 148 G CA -0.429 44.675 45.100 0.007 0.000 0.871 148 G HN 1.316 nan 8.290 nan 0.000 0.603 149 V N 0.675 120.595 119.914 0.010 0.000 2.435 149 V HA 0.786 4.906 4.120 -0.000 0.000 0.290 149 V C 0.208 176.311 176.094 0.015 0.000 1.030 149 V CA -0.488 61.820 62.300 0.014 0.000 0.881 149 V CB 1.757 33.587 31.823 0.012 0.000 0.983 149 V HN 1.044 nan 8.190 nan 0.000 0.445 150 N N 2.856 121.568 118.700 0.020 0.000 2.752 150 N HA 0.252 4.992 4.740 -0.000 0.000 0.268 150 N C -1.227 174.302 175.510 0.032 0.000 1.190 150 N CA -0.335 52.728 53.050 0.022 0.000 0.897 150 N CB 1.517 40.015 38.487 0.017 0.000 1.515 150 N HN 0.767 nan 8.380 nan 0.000 0.567 151 E N 3.547 123.769 120.200 0.037 0.000 2.092 151 E HA 0.344 4.694 4.350 -0.000 0.000 0.271 151 E C -2.077 174.552 176.600 0.049 0.000 0.919 151 E CA -1.710 54.722 56.400 0.055 0.000 0.760 151 E CB 1.377 31.114 29.700 0.061 0.000 1.106 151 E HN 0.439 nan 8.360 nan 0.000 0.408 152 P HA 0.062 nan 4.420 nan 0.000 0.272 152 P C -0.377 176.974 177.300 0.085 0.000 1.230 152 P CA -0.191 62.939 63.100 0.051 0.000 0.788 152 P CB 1.404 33.126 31.700 0.037 0.000 0.949 153 D N -0.010 120.425 120.400 0.058 0.000 2.259 153 D HA 0.105 4.745 4.640 -0.000 0.000 0.216 153 D C 0.756 177.118 176.300 0.103 0.000 0.961 153 D CA 0.839 54.868 54.000 0.050 0.000 0.878 153 D CB 0.094 40.901 40.800 0.011 0.000 1.009 153 D HN 0.289 nan 8.370 nan 0.000 0.490 154 L N 1.537 122.764 121.223 0.006 0.000 2.334 154 L HA 0.270 4.610 4.340 -0.000 0.000 0.277 154 L C 0.023 176.769 176.870 -0.207 0.000 1.075 154 L CA -1.042 53.691 54.840 -0.178 0.000 0.804 154 L CB 1.435 43.327 42.059 -0.279 0.000 1.174 154 L HN -0.066 nan 8.230 nan 0.000 0.438 155 L N 3.062 124.011 121.223 -0.456 0.000 2.455 155 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 155 L C -0.109 176.453 176.870 -0.513 0.000 1.174 155 L CA 0.563 54.806 54.840 -0.994 0.000 0.869 155 L CB 0.244 41.684 42.059 -1.032 0.000 1.130 155 L HN 0.496 nan 8.230 nan 0.000 0.474 156 Q N 4.273 123.770 119.800 -0.506 0.000 2.235 156 Q HA 0.445 4.785 4.340 -0.000 0.000 0.256 156 Q C -1.041 174.710 176.000 -0.415 0.000 0.951 156 Q CA -0.367 55.218 55.803 -0.363 0.000 0.890 156 Q CB 1.948 30.533 28.738 -0.254 0.000 1.279 156 Q HN 0.764 nan 8.270 nan 0.000 0.444 157 c N 1.719 119.986 118.600 -0.556 0.000 2.802 157 c HA 0.756 5.326 4.570 -0.000 0.000 0.307 157 c C -0.884 172.775 174.090 -0.718 0.000 1.222 157 c CA -0.588 55.348 56.329 -0.655 0.000 1.580 157 c CB 1.672 43.655 42.510 -0.879 0.000 2.119 157 c HN 0.764 nan 8.230 nan 0.000 0.479 158 L N 2.966 123.987 121.223 -0.336 0.000 2.470 158 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 158 L C -1.487 175.430 176.870 0.079 0.000 0.964 158 L CA 0.126 54.927 54.840 -0.066 0.000 0.839 158 L CB 1.658 43.728 42.059 0.019 0.000 1.276 158 L HN 0.605 nan 8.230 nan 0.000 0.403 159 D N 4.987 125.521 120.400 0.224 0.000 2.274 159 D HA 0.699 5.338 4.640 -0.000 0.000 0.239 159 D C -0.508 175.939 176.300 0.244 0.000 1.104 159 D CA 0.089 54.210 54.000 0.202 0.000 0.840 159 D CB 1.902 42.833 40.800 0.219 0.000 1.100 159 D HN 0.655 nan 8.370 nan 0.000 0.477 160 A N 3.497 126.370 122.820 0.089 0.000 2.574 160 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 160 A C -2.957 174.513 177.584 -0.189 0.000 1.062 160 A CA -1.293 50.676 52.037 -0.112 0.000 0.686 160 A CB 2.572 21.449 19.000 -0.204 0.000 1.285 160 A HN 0.276 nan 8.150 nan 0.000 0.403 161 P HA 0.573 nan 4.420 nan 0.000 0.287 161 P C -0.884 176.274 177.300 -0.237 0.000 1.279 161 P CA -0.580 62.400 63.100 -0.199 0.000 0.867 161 P CB 1.378 32.979 31.700 -0.165 0.000 1.127 162 L N 1.733 122.856 121.223 -0.167 0.000 2.397 162 L HA 0.233 4.573 4.340 -0.000 0.000 0.271 162 L C 0.301 177.102 176.870 -0.114 0.000 1.148 162 L CA -0.077 54.675 54.840 -0.146 0.000 0.825 162 L CB -0.002 41.993 42.059 -0.107 0.000 1.117 162 L HN 0.240 nan 8.230 nan 0.000 0.456 163 L N 5.042 126.208 121.223 -0.095 0.000 2.344 163 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 163 L C -2.039 174.809 176.870 -0.036 0.000 1.035 163 L CA -2.048 52.752 54.840 -0.067 0.000 0.807 163 L CB 1.289 43.310 42.059 -0.064 0.000 1.237 163 L HN 0.441 nan 8.230 nan 0.000 0.442 164 P HA -0.008 nan 4.420 nan 0.000 0.266 164 P C -0.044 177.254 177.300 -0.003 0.000 1.195 164 P CA -0.061 63.031 63.100 -0.013 0.000 0.768 164 P CB 0.632 32.326 31.700 -0.010 0.000 0.838 165 Q N 3.586 123.388 119.800 0.003 0.000 2.152 165 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 165 Q C 2.000 178.013 176.000 0.020 0.000 0.985 165 Q CA 2.411 58.222 55.803 0.015 0.000 0.863 165 Q CB -1.023 27.724 28.738 0.016 0.000 0.904 165 Q HN 0.574 nan 8.270 nan 0.000 0.422 166 A N 0.319 123.146 122.820 0.012 0.000 1.917 166 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 166 A C 1.838 179.428 177.584 0.009 0.000 1.182 166 A CA 2.018 54.061 52.037 0.011 0.000 0.633 166 A CB -0.724 18.278 19.000 0.004 0.000 0.819 166 A HN 0.401 nan 8.150 nan 0.000 0.448 167 D N -1.151 119.251 120.400 0.005 0.000 2.123 167 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 167 D C 2.002 178.305 176.300 0.004 0.000 0.976 167 D CA 1.144 55.142 54.000 -0.003 0.000 0.831 167 D CB -0.634 40.162 40.800 -0.008 0.000 0.974 167 D HN 0.436 nan 8.370 nan 0.000 0.469 168 c N 1.284 119.902 118.600 0.029 0.000 2.432 168 c HA -0.103 4.467 4.570 -0.000 0.000 0.277 168 c C 2.418 176.576 174.090 0.114 0.000 1.249 168 c CA 0.908 57.284 56.329 0.078 0.000 1.725 168 c CB -0.799 41.752 42.510 0.068 0.000 2.028 168 c HN 0.332 nan 8.230 nan 0.000 0.477 169 E N 0.694 120.945 120.200 0.084 0.000 2.106 169 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 169 E C 2.383 179.018 176.600 0.059 0.000 0.984 169 E CA 1.190 57.646 56.400 0.094 0.000 0.806 169 E CB -0.381 29.358 29.700 0.065 0.000 0.750 169 E HN 0.734 nan 8.360 nan 0.000 0.458 170 A N 1.354 124.186 122.820 0.019 0.000 1.972 170 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 170 A C 2.357 179.903 177.584 -0.063 0.000 1.169 170 A CA 1.532 53.561 52.037 -0.014 0.000 0.635 170 A CB -0.360 18.627 19.000 -0.023 0.000 0.810 170 A HN 0.095 nan 8.150 nan 0.000 0.446 171 S N -1.766 113.868 115.700 -0.110 0.000 2.387 171 S HA -0.010 4.460 4.470 -0.000 0.000 0.226 171 S C -0.126 174.179 174.600 -0.491 0.000 1.026 171 S CA 0.817 58.804 58.200 -0.354 0.000 0.972 171 S CB -0.263 62.645 63.200 -0.487 0.000 0.814 171 S HN 0.639 nan 8.310 nan 0.000 0.477 172 Y N 0.717 121.050 120.300 0.055 0.000 2.662 172 Y HA 0.407 4.957 4.550 -0.000 0.000 0.358 172 Y C -2.988 172.973 175.900 0.100 0.000 1.041 172 Y CA -3.082 55.087 58.100 0.114 0.000 1.184 172 Y CB 0.031 38.635 38.460 0.241 0.000 1.114 172 Y HN -0.007 nan 8.280 nan 0.000 0.650 173 P HA 0.024 nan 4.420 nan 0.000 0.258 173 P C 1.023 178.384 177.300 0.103 0.000 1.187 173 P CA 1.447 64.606 63.100 0.098 0.000 0.767 173 P CB 0.504 32.229 31.700 0.043 0.000 0.770 174 G N 3.311 112.164 108.800 0.088 0.000 2.187 174 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 174 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 174 G C 0.891 175.842 174.900 0.084 0.000 1.000 174 G CA 0.572 45.712 45.100 0.067 0.000 0.718 174 G HN 0.529 nan 8.290 nan 0.000 0.519 175 K N -0.892 119.602 120.400 0.157 0.000 2.335 175 K HA 0.273 4.593 4.320 -0.000 0.000 0.195 175 K C 0.888 177.634 176.600 0.243 0.000 1.058 175 K CA 0.130 56.532 56.287 0.191 0.000 0.988 175 K CB 0.572 33.239 32.500 0.278 0.000 0.880 175 K HN 0.349 nan 8.250 nan 0.000 0.513 176 I N 3.115 123.827 120.570 0.237 0.000 2.352 176 I HA 0.047 4.217 4.170 -0.000 0.000 0.290 176 I C 0.898 177.090 176.117 0.125 0.000 1.036 176 I CA 0.017 61.438 61.300 0.200 0.000 1.336 176 I CB 0.148 38.248 38.000 0.167 0.000 1.407 176 I HN 0.125 nan 8.210 nan 0.000 0.497 177 T N 1.464 116.087 114.554 0.115 0.000 2.910 177 T HA 0.259 4.609 4.350 -0.000 0.000 0.279 177 T C 1.018 175.753 174.700 0.059 0.000 0.989 177 T CA -0.604 61.537 62.100 0.068 0.000 0.968 177 T CB 1.583 70.482 68.868 0.052 0.000 1.135 177 T HN 0.628 nan 8.240 nan 0.000 0.562 178 D N 0.027 120.446 120.400 0.031 0.000 2.348 178 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 178 D C 1.064 177.370 176.300 0.010 0.000 0.970 178 D CA 0.627 54.634 54.000 0.012 0.000 0.889 178 D CB -0.436 40.358 40.800 -0.010 0.000 0.912 178 D HN 0.780 nan 8.370 nan 0.000 0.524 179 N N -0.180 118.543 118.700 0.039 0.000 2.235 179 N HA 0.044 4.784 4.740 -0.000 0.000 0.209 179 N C -0.028 175.565 175.510 0.138 0.000 1.122 179 N CA -0.271 52.828 53.050 0.081 0.000 0.845 179 N CB 0.347 38.901 38.487 0.111 0.000 1.004 179 N HN 0.133 nan 8.380 nan 0.000 0.499 180 M N 1.162 120.831 119.600 0.115 0.000 2.465 180 M HA 0.382 4.862 4.480 -0.000 0.000 0.316 180 M C -1.227 175.124 176.300 0.085 0.000 1.121 180 M CA -0.887 54.487 55.300 0.124 0.000 0.934 180 M CB 3.288 35.975 32.600 0.145 0.000 1.692 180 M HN -0.190 nan 8.290 nan 0.000 0.444 181 V N 2.340 122.307 119.914 0.088 0.000 2.656 181 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 181 V C -1.216 174.934 176.094 0.093 0.000 1.051 181 V CA -0.471 61.870 62.300 0.068 0.000 0.893 181 V CB 1.868 33.716 31.823 0.042 0.000 0.999 181 V HN 1.041 nan 8.190 nan 0.000 0.426 182 c N 5.287 123.920 118.600 0.054 0.000 2.365 182 c HA 0.769 5.339 4.570 -0.000 0.000 0.351 182 c C -0.036 174.056 174.090 0.003 0.000 1.240 182 c CA -0.564 55.809 56.329 0.074 0.000 2.062 182 c CB 0.851 43.394 42.510 0.054 0.000 2.387 182 c HN 0.688 nan 8.230 nan 0.000 0.537 183 V N 3.591 123.513 119.914 0.013 0.000 2.501 183 V HA 0.300 4.420 4.120 -0.000 0.000 0.277 183 V C -0.930 175.077 176.094 -0.145 0.000 1.004 183 V CA -0.246 61.932 62.300 -0.204 0.000 0.862 183 V CB 0.028 31.494 31.823 -0.594 0.000 1.035 183 V HN 0.700 nan 8.190 nan 0.000 0.448 184 F N 3.769 123.740 119.950 0.034 0.000 2.410 184 F HA 0.467 4.994 4.527 -0.000 0.000 0.349 184 F C 1.011 176.825 175.800 0.023 0.000 1.117 184 F CA -0.796 57.218 58.000 0.024 0.000 1.104 184 F CB 1.284 40.298 39.000 0.023 0.000 1.122 184 F HN 0.211 nan 8.300 nan 0.000 0.483 185 L N 2.606 123.917 121.223 0.146 0.000 2.275 185 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 185 L C 2.375 179.301 176.870 0.092 0.000 1.119 185 L CA 1.204 56.094 54.840 0.083 0.000 0.790 185 L CB -0.924 41.160 42.059 0.043 0.000 0.919 185 L HN 0.611 nan 8.230 nan 0.000 0.443 186 E N -0.091 120.185 120.200 0.127 0.000 2.502 186 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 186 E C 0.800 177.448 176.600 0.080 0.000 1.062 186 E CA 0.624 57.075 56.400 0.084 0.000 0.867 186 E CB -0.343 29.396 29.700 0.065 0.000 0.888 186 E HN 0.238 nan 8.360 nan 0.000 0.510 187 G N 2.214 111.087 108.800 0.121 0.000 3.391 187 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.675 187 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.675 187 G C -0.626 174.311 174.900 0.063 0.000 0.899 187 G CA 0.052 45.213 45.100 0.102 0.000 0.755 187 G HN 0.226 nan 8.290 nan 0.000 0.475 188 K N 0.616 121.053 120.400 0.062 0.000 6.958 188 K HA -0.059 4.261 4.320 -0.000 0.000 0.778 188 K C -0.413 176.341 176.600 0.256 0.000 2.415 188 K CA 1.501 57.854 56.287 0.110 0.000 1.749 188 K CB -0.292 32.177 32.500 -0.051 0.000 2.102 188 K HN 1.201 nan 8.250 nan 0.000 0.285 189 D N 0.028 120.532 120.400 0.172 0.000 2.738 189 D HA 0.311 4.951 4.640 -0.000 0.000 0.308 189 D C -1.073 175.303 176.300 0.128 0.000 1.311 189 D CA 0.231 54.334 54.000 0.172 0.000 0.799 189 D CB 1.207 42.093 40.800 0.143 0.000 1.332 189 D HN 0.346 nan 8.370 nan 0.000 0.441 190 S N -0.469 115.315 115.700 0.139 0.000 2.672 190 S HA 0.774 5.244 4.470 -0.000 0.000 0.276 190 S C -0.137 174.501 174.600 0.063 0.000 1.207 190 S CA -0.484 57.779 58.200 0.104 0.000 1.002 190 S CB 1.357 64.646 63.200 0.147 0.000 0.998 190 S HN 0.691 nan 8.310 nan 0.000 0.542 191 c N 0.245 118.882 118.600 0.060 0.000 3.332 191 c HA 0.552 5.122 4.570 -0.000 0.000 0.329 191 c C -1.045 173.094 174.090 0.083 0.000 1.434 191 c CA -0.486 55.879 56.329 0.059 0.000 1.314 191 c CB 1.271 43.811 42.510 0.051 0.000 1.664 191 c HN 1.057 nan 8.230 nan 0.000 0.457 192 Q N 0.728 120.582 119.800 0.089 0.000 2.304 192 Q HA 0.395 4.735 4.340 -0.000 0.000 0.301 192 Q C 1.076 177.160 176.000 0.141 0.000 1.063 192 Q CA 2.334 58.208 55.803 0.119 0.000 0.947 192 Q CB 0.224 29.025 28.738 0.105 0.000 1.201 192 Q HN 1.512 nan 8.270 nan 0.000 0.389 193 G N 2.327 111.227 108.800 0.167 0.000 2.194 193 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 193 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 193 G C 0.397 175.462 174.900 0.274 0.000 0.987 193 G CA 0.220 45.461 45.100 0.234 0.000 0.635 193 G HN 0.659 nan 8.290 nan 0.000 0.520 194 D N 0.663 121.168 120.400 0.175 0.000 2.355 194 D HA 0.192 4.832 4.640 -0.000 0.000 0.206 194 D C 1.340 177.712 176.300 0.121 0.000 1.010 194 D CA 0.611 54.697 54.000 0.145 0.000 0.875 194 D CB 0.109 40.971 40.800 0.103 0.000 0.966 194 D HN 0.321 nan 8.370 nan 0.000 0.512 195 S N -0.164 115.604 115.700 0.113 0.000 2.599 195 S HA 0.222 4.692 4.470 -0.000 0.000 0.303 195 S C 1.544 176.143 174.600 -0.001 0.000 1.267 195 S CA 1.035 59.288 58.200 0.087 0.000 1.055 195 S CB 0.557 63.812 63.200 0.091 0.000 0.790 195 S HN 0.506 nan 8.310 nan 0.000 0.500 196 G N 2.227 111.036 108.800 0.016 0.000 2.184 196 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.264 196 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.264 196 G C 0.436 175.377 174.900 0.070 0.000 0.975 196 G CA 0.123 45.229 45.100 0.010 0.000 0.642 196 G HN 1.128 nan 8.290 nan 0.000 0.536 197 G N 0.241 109.103 108.800 0.103 0.000 2.621 197 G HA2 0.662 4.622 3.960 -0.000 0.000 0.271 197 G HA3 0.662 4.622 3.960 -0.000 0.000 0.271 197 G C -2.097 172.893 174.900 0.152 0.000 1.236 197 G CA -0.390 44.785 45.100 0.125 0.000 0.958 197 G HN 0.343 nan 8.290 nan 0.000 0.512 198 P HA 0.411 nan 4.420 nan 0.000 0.285 198 P C -0.990 176.385 177.300 0.125 0.000 1.269 198 P CA -0.576 62.620 63.100 0.159 0.000 0.844 198 P CB 2.219 34.071 31.700 0.254 0.000 1.094 199 V N 2.390 122.343 119.914 0.064 0.000 2.349 199 V HA 0.215 4.335 4.120 -0.000 0.000 0.284 199 V C 0.222 176.296 176.094 -0.034 0.000 1.014 199 V CA -0.687 61.595 62.300 -0.031 0.000 0.826 199 V CB 1.634 33.347 31.823 -0.183 0.000 1.009 199 V HN 0.252 nan 8.190 nan 0.000 0.431 200 V N 3.977 123.882 119.914 -0.014 0.000 2.394 200 V HA 0.449 4.569 4.120 -0.000 0.000 0.282 200 V C -0.137 175.936 176.094 -0.034 0.000 1.031 200 V CA -0.267 62.006 62.300 -0.046 0.000 0.881 200 V CB 1.581 33.354 31.823 -0.083 0.000 0.982 200 V HN 0.988 nan 8.190 nan 0.000 0.451 201 c N 4.791 123.362 118.600 -0.048 0.000 2.381 201 c HA 0.492 5.062 4.570 -0.000 0.000 0.328 201 c C 0.622 174.693 174.090 -0.032 0.000 1.190 201 c CA -1.143 55.164 56.329 -0.038 0.000 1.369 201 c CB 0.321 42.802 42.510 -0.049 0.000 2.029 201 c HN 0.965 nan 8.230 nan 0.000 0.448 202 N N 1.724 120.413 118.700 -0.018 0.000 2.735 202 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 202 N C 0.967 176.465 175.510 -0.020 0.000 1.083 202 N CA 1.837 54.879 53.050 -0.014 0.000 0.703 202 N CB -1.110 37.368 38.487 -0.015 0.000 1.005 202 N HN 1.693 nan 8.380 nan 0.000 0.550 203 G N -1.024 107.760 108.800 -0.027 0.000 2.143 203 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 203 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 203 G C -0.081 174.768 174.900 -0.084 0.000 0.991 203 G CA 0.915 45.989 45.100 -0.044 0.000 0.689 203 G HN 0.621 nan 8.290 nan 0.000 0.522 210 Q N 1.249 121.038 119.800 -0.020 0.000 2.376 210 Q HA 0.467 4.807 4.340 -0.000 0.000 0.206 210 Q C 0.684 176.699 176.000 0.025 0.000 0.921 210 Q CA 0.857 56.658 55.803 -0.003 0.000 0.911 210 Q CB 1.560 30.277 28.738 -0.035 0.000 1.032 210 Q HN 0.705 nan 8.270 nan 0.000 0.510 211 G N -0.046 108.772 108.800 0.029 0.000 2.695 211 G HA2 0.675 4.635 3.960 -0.000 0.000 0.290 211 G HA3 0.675 4.635 3.960 -0.000 0.000 0.290 211 G C -1.454 173.535 174.900 0.148 0.000 1.410 211 G CA -0.572 44.585 45.100 0.095 0.000 0.844 211 G HN 0.029 nan 8.290 nan 0.000 0.478 212 I N 0.665 121.377 120.570 0.236 0.000 2.534 212 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 212 I C -0.034 176.264 176.117 0.303 0.000 1.077 212 I CA -1.005 60.430 61.300 0.224 0.000 1.051 212 I CB 2.404 40.494 38.000 0.150 0.000 1.234 212 I HN 0.221 nan 8.210 nan 0.000 0.425 213 V N 4.882 124.959 119.914 0.271 0.000 2.584 213 V HA -0.028 4.092 4.120 -0.000 0.000 0.303 213 V C 0.811 176.923 176.094 0.031 0.000 1.035 213 V CA 0.711 63.026 62.300 0.025 0.000 1.172 213 V CB 0.769 32.632 31.823 0.068 0.000 0.896 213 V HN 0.970 nan 8.190 nan 0.000 0.486 214 S N 4.495 120.108 115.700 -0.145 0.000 3.142 214 S HA 0.352 4.822 4.470 -0.000 0.000 0.223 214 S C -0.042 174.616 174.600 0.096 0.000 0.939 214 S CA 0.093 58.337 58.200 0.074 0.000 0.826 214 S CB 0.549 63.831 63.200 0.137 0.000 0.823 214 S HN 0.917 nan 8.310 nan 0.000 0.612 215 W N 0.128 121.270 121.300 -0.262 0.000 2.923 215 W HA 0.645 5.305 4.660 -0.000 0.000 0.373 215 W C -0.622 175.759 176.519 -0.231 0.000 1.205 215 W CA -0.456 56.749 57.345 -0.233 0.000 1.180 215 W CB 0.346 29.663 29.460 -0.239 0.000 1.477 215 W HN 0.637 nan 8.180 nan 0.000 0.581 216 G N 0.001 108.824 108.800 0.039 0.000 2.387 216 G HA2 0.406 4.366 3.960 -0.000 0.000 0.294 216 G HA3 0.406 4.366 3.960 -0.000 0.000 0.294 216 G C -2.795 172.275 174.900 0.283 0.000 1.509 216 G CA -0.844 44.209 45.100 -0.079 0.000 0.806 216 G HN 0.950 nan 8.290 nan 0.000 0.546 220 c N 0.722 119.296 118.600 -0.043 0.000 3.370 220 c HA 0.779 5.349 4.570 -0.000 0.000 0.190 220 c C -0.387 173.721 174.090 0.030 0.000 1.647 220 c CA -0.422 55.915 56.329 0.013 0.000 1.277 220 c CB -2.047 40.474 42.510 0.018 0.000 2.037 220 c HN 0.638 nan 8.230 nan 0.000 0.537 221 L N -0.272 120.993 121.223 0.070 0.000 3.150 221 L HA 0.219 4.559 4.340 -0.000 0.000 0.231 221 L C -2.928 173.992 176.870 0.084 0.000 0.994 221 L CA -1.047 53.837 54.840 0.073 0.000 1.050 221 L CB 1.511 43.624 42.059 0.089 0.000 1.506 221 L HN -0.075 nan 8.230 nan 0.000 0.420 222 P HA 0.113 nan 4.420 nan 0.000 0.264 222 P C -0.614 176.714 177.300 0.046 0.000 1.193 222 P CA 0.605 63.740 63.100 0.058 0.000 0.763 222 P CB 0.260 31.986 31.700 0.045 0.000 0.810 223 D N 0.883 121.299 120.400 0.026 0.000 3.041 223 D HA -0.151 4.489 4.640 -0.000 0.000 0.220 223 D C -0.462 175.787 176.300 -0.085 0.000 1.157 223 D CA 0.913 54.895 54.000 -0.030 0.000 0.876 223 D CB -1.704 39.073 40.800 -0.038 0.000 1.107 223 D HN 0.504 nan 8.370 nan 0.000 0.422 224 N N 0.622 119.318 118.700 -0.006 0.000 2.711 224 N HA 0.139 4.879 4.740 -0.000 0.000 0.263 224 N C -2.615 172.979 175.510 0.141 0.000 1.667 224 N CA -0.608 52.470 53.050 0.047 0.000 0.785 224 N CB 2.085 40.702 38.487 0.216 0.000 1.231 224 N HN 0.112 nan 8.380 nan 0.000 0.503 225 P HA 0.091 nan 4.420 nan 0.000 0.272 225 P C 0.597 177.979 177.300 0.136 0.000 1.230 225 P CA 0.136 63.308 63.100 0.120 0.000 0.788 225 P CB 1.073 32.814 31.700 0.069 0.000 0.949 226 G N 0.075 108.949 108.800 0.122 0.000 2.569 226 G HA2 0.379 4.339 3.960 -0.000 0.000 0.249 226 G HA3 0.379 4.339 3.960 -0.000 0.000 0.249 226 G C -0.522 174.284 174.900 -0.157 0.000 1.216 226 G CA -0.479 44.588 45.100 -0.054 0.000 0.845 226 G HN 0.493 nan 8.290 nan 0.000 0.568 227 V N 1.697 121.214 119.914 -0.662 0.000 2.435 227 V HA 0.774 4.894 4.120 -0.000 0.000 0.290 227 V C -1.319 174.337 176.094 -0.730 0.000 1.030 227 V CA -0.965 60.879 62.300 -0.759 0.000 0.881 227 V CB 0.611 31.789 31.823 -1.075 0.000 0.983 227 V HN 0.588 nan 8.190 nan 0.000 0.445 228 Y N 2.304 122.494 120.300 -0.183 0.000 2.462 228 Y HA 0.514 5.064 4.550 -0.000 0.000 0.346 228 Y C 0.774 176.692 175.900 0.029 0.000 0.976 228 Y CA -0.903 57.172 58.100 -0.041 0.000 1.044 228 Y CB 2.201 40.644 38.460 -0.028 0.000 1.230 228 Y HN 0.573 nan 8.280 nan 0.000 0.455 229 T N 3.243 117.927 114.554 0.215 0.000 2.853 229 T HA 0.019 4.369 4.350 -0.000 0.000 0.298 229 T C 0.064 174.897 174.700 0.221 0.000 0.978 229 T CA -0.266 61.954 62.100 0.201 0.000 1.152 229 T CB 0.050 69.000 68.868 0.137 0.000 0.914 229 T HN 0.348 nan 8.240 nan 0.000 0.539 230 K N 4.481 125.022 120.400 0.236 0.000 2.171 230 K HA 0.173 4.492 4.320 -0.000 0.000 0.274 230 K C 1.166 177.920 176.600 0.256 0.000 1.110 230 K CA -0.330 56.064 56.287 0.179 0.000 0.952 230 K CB 0.107 32.667 32.500 0.100 0.000 1.309 230 K HN 0.397 nan 8.250 nan 0.000 0.414 231 V N 3.037 123.091 119.914 0.233 0.000 2.380 231 V HA -0.383 3.737 4.120 -0.000 0.000 0.251 231 V C 2.418 178.646 176.094 0.223 0.000 1.063 231 V CA 2.060 64.526 62.300 0.276 0.000 1.055 231 V CB -1.185 30.744 31.823 0.176 0.000 0.657 231 V HN 0.974 nan 8.190 nan 0.000 0.455 232 c N 0.485 119.145 118.600 0.099 0.000 2.419 232 c HA -0.072 4.498 4.570 -0.000 0.000 0.283 232 c C 2.197 176.263 174.090 -0.040 0.000 1.373 232 c CA 0.809 57.156 56.329 0.030 0.000 1.781 232 c CB -1.709 40.806 42.510 0.008 0.000 1.886 232 c HN 0.576 nan 8.230 nan 0.000 0.520 233 N N -0.226 118.379 118.700 -0.159 0.000 2.467 233 N HA 0.112 4.852 4.740 -0.000 0.000 0.184 233 N C 0.935 176.069 175.510 -0.628 0.000 1.106 233 N CA 0.888 53.677 53.050 -0.434 0.000 0.892 233 N CB -0.269 37.811 38.487 -0.678 0.000 0.969 233 N HN 0.761 nan 8.380 nan 0.000 0.454 234 Y N -1.140 119.223 120.300 0.105 0.000 2.558 234 Y HA 0.202 4.752 4.550 0.000 0.000 0.273 234 Y C 2.085 178.110 175.900 0.208 0.000 1.100 234 Y CA -0.257 57.968 58.100 0.208 0.000 1.276 234 Y CB -0.382 38.239 38.460 0.269 0.000 1.196 234 Y HN -0.259 nan 8.280 nan 0.000 0.527 235 V N 0.875 120.926 119.914 0.228 0.000 2.352 235 V HA -0.436 3.684 4.120 -0.000 0.000 0.266 235 V C 1.982 178.141 176.094 0.107 0.000 1.117 235 V CA 2.450 64.831 62.300 0.135 0.000 1.109 235 V CB -0.371 31.495 31.823 0.072 0.000 0.705 235 V HN 0.446 nan 8.190 nan 0.000 0.455 236 D N -2.397 118.087 120.400 0.141 0.000 2.213 236 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 236 D C 1.723 178.110 176.300 0.146 0.000 0.961 236 D CA 1.062 55.126 54.000 0.107 0.000 0.853 236 D CB 0.028 40.893 40.800 0.108 0.000 0.967 236 D HN 0.718 nan 8.370 nan 0.000 0.496 237 W N 1.386 122.740 121.300 0.090 0.000 2.441 237 W HA 0.010 4.670 4.660 -0.000 0.000 0.302 237 W C 1.996 178.522 176.519 0.011 0.000 1.191 237 W CA 0.757 58.154 57.345 0.086 0.000 1.327 237 W CB -0.365 29.218 29.460 0.204 0.000 1.128 237 W HN -0.206 nan 8.180 nan 0.000 0.522 238 I N 1.423 121.901 120.570 -0.153 0.000 2.113 238 I HA -0.441 3.729 4.170 -0.000 0.000 0.242 238 I C 2.892 178.730 176.117 -0.465 0.000 1.064 238 I CA 2.432 63.486 61.300 -0.410 0.000 1.320 238 I CB -1.558 36.393 38.000 -0.081 0.000 1.028 238 I HN 0.355 nan 8.210 nan 0.000 0.406 239 Q N 0.197 119.834 119.800 -0.272 0.000 2.167 239 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 239 Q C 1.870 177.696 176.000 -0.291 0.000 0.970 239 Q CA 1.837 57.487 55.803 -0.254 0.000 0.855 239 Q CB -0.995 27.664 28.738 -0.131 0.000 0.911 239 Q HN 0.640 nan 8.270 nan 0.000 0.438 240 D N -0.420 119.811 120.400 -0.280 0.000 2.087 240 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 240 D C 1.826 177.904 176.300 -0.370 0.000 0.993 240 D CA 2.217 56.061 54.000 -0.259 0.000 0.828 240 D CB 0.046 40.745 40.800 -0.169 0.000 0.968 240 D HN 0.457 nan 8.370 nan 0.000 0.448 241 T N 1.181 115.367 114.554 -0.614 0.000 2.622 241 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 241 T C 2.014 176.305 174.700 -0.682 0.000 1.047 241 T CA 1.276 62.961 62.100 -0.692 0.000 1.159 241 T CB -0.175 68.029 68.868 -1.106 0.000 0.863 241 T HN 0.117 nan 8.240 nan 0.000 0.422 242 I N 1.900 121.907 120.570 -0.939 0.000 2.208 242 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 242 I C 2.797 178.673 176.117 -0.400 0.000 1.097 242 I CA 0.729 61.364 61.300 -1.109 0.000 1.363 242 I CB -1.715 35.632 38.000 -1.089 0.000 1.051 242 I HN 0.196 nan 8.210 nan 0.000 0.413 243 A N 0.188 122.837 122.820 -0.286 0.000 2.015 243 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 243 A C 2.368 179.907 177.584 -0.075 0.000 1.163 243 A CA 1.587 53.542 52.037 -0.136 0.000 0.646 243 A CB -0.651 18.281 19.000 -0.113 0.000 0.806 243 A HN 0.408 nan 8.150 nan 0.000 0.448 244 A N -1.332 121.435 122.820 -0.089 0.000 2.195 244 A HA 0.258 4.578 4.320 -0.000 0.000 0.210 244 A C 0.802 178.407 177.584 0.036 0.000 1.165 244 A CA 0.108 52.127 52.037 -0.030 0.000 0.806 244 A CB 0.012 18.981 19.000 -0.052 0.000 0.847 244 A HN 0.505 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.762 118.700 0.103 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.183 53.050 0.222 0.000 0.885 245 N CB 0.000 38.719 38.487 0.386 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667