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 3bzw_1_D DATA FIRST_RESID 39 DATA SEQUENCE IQHPWQGKKV GYIGDSITDP NCYGDNIKKY WDFLKEWLGI TPFVYGISGR DATA SEQUENCE QWDDVPRQAE KLKKEHGGEV DAILVFXGTN DYNSSVPIGE WFTEQEEQVL DATA SEQUENCE SAHGEXKKXV TRKKRTPVXT QDTYRGRINI GITQLKKLFP DKQIVLLTPL DATA SEQUENCE HRSLANFGDK NVQPDESYQN GCGEYIDAYV QAIKEAGNIW GIPVIDFNAV DATA SEQUENCE TGXNPXVEEQ LIYFYDAGYD RLHPDTKGQE RXARTLXYQL LALPVAF 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 39 I HA 0.000 nan 4.170 nan 0.000 0.288 39 I C 0.000 176.134 176.117 0.028 0.000 1.063 39 I CA 0.000 61.311 61.300 0.019 0.000 1.566 39 I CB 0.000 38.007 38.000 0.011 0.000 1.214 40 Q N 5.100 124.920 119.800 0.032 0.000 2.214 40 Q HA 0.322 4.660 4.340 -0.003 0.000 0.251 40 Q C -0.824 175.222 176.000 0.078 0.000 0.936 40 Q CA -0.690 55.148 55.803 0.058 0.000 0.894 40 Q CB 0.843 29.614 28.738 0.055 0.000 1.252 40 Q HN 0.727 nan 8.270 nan 0.000 0.448 41 H N 5.008 124.100 119.070 0.035 0.000 2.975 41 H HA 0.035 4.589 4.556 -0.003 0.000 0.303 41 H C -1.715 173.671 175.328 0.097 0.000 1.023 41 H CA -1.397 54.688 56.048 0.061 0.000 1.473 41 H CB 1.228 31.015 29.762 0.042 0.000 1.498 41 H HN 0.555 nan 8.280 nan 0.000 0.549 42 P HA -0.150 nan 4.420 nan 0.000 0.223 42 P C 0.589 177.991 177.300 0.171 0.000 1.144 42 P CA 1.125 64.318 63.100 0.154 0.000 0.783 42 P CB -0.009 31.732 31.700 0.069 0.000 0.771 43 W N -0.066 121.424 121.300 0.317 0.000 3.220 43 W HA 0.299 4.957 4.660 -0.004 0.000 0.328 43 W C 1.142 177.660 176.519 -0.002 0.000 1.205 43 W CA -0.304 57.102 57.345 0.103 0.000 1.773 43 W CB -0.712 28.800 29.460 0.087 0.000 1.086 43 W HN -0.009 nan 8.180 nan 0.000 0.622 44 Q N 0.675 120.598 119.800 0.205 0.000 2.286 44 Q HA 0.300 4.638 4.340 -0.003 0.000 0.290 44 Q C 1.476 177.503 176.000 0.046 0.000 1.049 44 Q CA 1.542 57.395 55.803 0.084 0.000 0.923 44 Q CB 0.395 29.188 28.738 0.091 0.000 1.183 44 Q HN 0.394 nan 8.270 nan 0.000 0.383 45 G N 2.876 111.692 108.800 0.027 0.000 2.155 45 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.257 45 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.257 45 G C -0.228 174.657 174.900 -0.024 0.000 0.983 45 G CA 0.295 45.396 45.100 0.002 0.000 0.676 45 G HN 0.492 nan 8.290 nan 0.000 0.528 46 K N 0.081 120.465 120.400 -0.027 0.000 2.090 46 K HA 0.537 4.855 4.320 -0.003 0.000 0.249 46 K C 0.448 176.984 176.600 -0.106 0.000 0.995 46 K CA -0.476 55.764 56.287 -0.079 0.000 0.914 46 K CB 0.882 33.301 32.500 -0.135 0.000 1.057 46 K HN 0.276 nan 8.250 nan 0.000 0.462 47 K N 1.049 121.362 120.400 -0.146 0.000 2.293 47 K HA 0.389 4.707 4.320 -0.003 0.000 0.267 47 K C -0.749 175.699 176.600 -0.254 0.000 1.010 47 K CA -0.596 55.529 56.287 -0.270 0.000 0.875 47 K CB 1.416 33.833 32.500 -0.138 0.000 1.106 47 K HN 0.142 nan 8.250 nan 0.000 0.450 48 V N 1.744 121.445 119.914 -0.354 0.000 2.604 48 V HA 0.458 4.576 4.120 -0.003 0.000 0.305 48 V C 0.339 176.184 176.094 -0.415 0.000 1.043 48 V CA -1.011 61.084 62.300 -0.341 0.000 0.888 48 V CB 1.968 33.586 31.823 -0.341 0.000 0.995 48 V HN 0.910 nan 8.190 nan 0.000 0.429 49 G N 2.600 111.230 108.800 -0.282 0.000 2.338 49 G HA2 0.538 4.496 3.960 -0.003 0.000 0.298 49 G HA3 0.538 4.496 3.960 -0.003 0.000 0.298 49 G C -1.374 173.357 174.900 -0.282 0.000 1.140 49 G CA -0.136 44.905 45.100 -0.098 0.000 0.860 49 G HN 0.543 nan 8.290 nan 0.000 0.470 50 Y N 1.877 122.206 120.300 0.048 0.000 2.334 50 Y HA 0.453 5.001 4.550 -0.004 0.000 0.336 50 Y C 0.428 176.392 175.900 0.106 0.000 0.960 50 Y CA -0.626 57.508 58.100 0.057 0.000 1.164 50 Y CB 1.672 40.082 38.460 -0.083 0.000 1.155 50 Y HN 0.286 nan 8.280 nan 0.000 0.478 51 I N 3.188 123.897 120.570 0.231 0.000 2.377 51 I HA 0.790 4.958 4.170 -0.003 0.000 0.293 51 I C 0.525 176.734 176.117 0.153 0.000 0.987 51 I CA -0.094 61.294 61.300 0.148 0.000 1.185 51 I CB 1.624 39.633 38.000 0.016 0.000 1.341 51 I HN 0.823 nan 8.210 nan 0.000 0.455 52 G N 4.647 113.512 108.800 0.109 0.000 2.435 52 G HA2 0.252 4.210 3.960 -0.003 0.000 0.228 52 G HA3 0.252 4.210 3.960 -0.003 0.000 0.228 52 G C -1.874 173.050 174.900 0.040 0.000 1.198 52 G CA -0.270 44.877 45.100 0.079 0.000 0.948 52 G HN 0.551 nan 8.290 nan 0.000 0.487 53 D N -1.363 119.052 120.400 0.025 0.000 2.602 53 D HA 0.566 5.204 4.640 -0.003 0.000 0.228 53 D C 1.728 178.057 176.300 0.050 0.000 1.202 53 D CA 0.668 54.681 54.000 0.023 0.000 1.084 53 D CB 0.200 41.003 40.800 0.005 0.000 1.204 53 D HN 0.490 nan 8.370 nan 0.000 0.629 54 S N -1.234 114.494 115.700 0.047 0.000 2.400 54 S HA -0.106 4.362 4.470 -0.003 0.000 0.232 54 S C 1.852 176.505 174.600 0.090 0.000 1.025 54 S CA 0.865 59.083 58.200 0.030 0.000 0.993 54 S CB -0.789 62.410 63.200 -0.001 0.000 0.808 54 S HN 0.434 nan 8.310 nan 0.000 0.478 55 I N 0.808 121.460 120.570 0.136 0.000 2.916 55 I HA -0.066 4.102 4.170 -0.003 0.000 0.267 55 I C 1.704 178.022 176.117 0.336 0.000 1.263 55 I CA 1.002 62.419 61.300 0.195 0.000 1.471 55 I CB -0.290 37.756 38.000 0.077 0.000 1.089 55 I HN 0.345 nan 8.210 nan 0.000 0.468 56 T N -1.846 112.901 114.554 0.321 0.000 2.969 56 T HA 0.036 4.384 4.350 -0.003 0.000 0.250 56 T C 0.579 175.512 174.700 0.388 0.000 1.021 56 T CA -0.246 62.143 62.100 0.482 0.000 1.003 56 T CB 0.094 69.250 68.868 0.481 0.000 1.040 56 T HN 0.137 nan 8.240 nan 0.000 0.492 57 D N 3.176 123.698 120.400 0.204 0.000 2.487 57 D HA 0.013 4.651 4.640 -0.003 0.000 0.243 57 D C -1.331 175.068 176.300 0.164 0.000 1.154 57 D CA -1.686 52.388 54.000 0.123 0.000 0.876 57 D CB 1.516 42.331 40.800 0.025 0.000 1.161 57 D HN 0.099 nan 8.370 nan 0.000 0.478 58 P HA -0.098 nan 4.420 nan 0.000 0.223 58 P C 0.480 177.819 177.300 0.063 0.000 1.151 58 P CA 0.641 63.898 63.100 0.260 0.000 0.787 58 P CB 0.450 32.326 31.700 0.293 0.000 0.788 59 N N -0.702 118.003 118.700 0.007 0.000 2.412 59 N HA -0.025 4.713 4.740 -0.003 0.000 0.184 59 N C 0.476 175.921 175.510 -0.108 0.000 1.101 59 N CA 0.065 53.086 53.050 -0.049 0.000 0.881 59 N CB -0.721 37.728 38.487 -0.063 0.000 0.969 59 N HN 0.147 nan 8.380 nan 0.000 0.459 60 C N 2.346 121.573 119.300 -0.122 0.000 2.638 60 C HA -0.111 4.347 4.460 -0.003 0.000 0.400 60 C C 0.458 175.348 174.990 -0.167 0.000 1.421 60 C CA 0.110 58.984 59.018 -0.240 0.000 1.492 60 C CB -2.584 25.044 27.740 -0.187 0.000 2.372 60 C HN 0.615 nan 8.230 nan 0.000 0.618 61 Y N 3.669 123.808 120.300 -0.269 0.000 4.079 61 Y HA -0.225 4.323 4.550 -0.002 0.000 0.223 61 Y C 1.525 177.342 175.900 -0.137 0.000 1.155 61 Y CA 2.177 60.125 58.100 -0.253 0.000 1.805 61 Y CB -1.660 36.518 38.460 -0.469 0.000 1.571 61 Y HN 1.567 nan 8.280 nan 0.000 0.654 62 G N 0.205 108.997 108.800 -0.013 0.000 2.614 62 G HA2 -0.424 3.534 3.960 -0.003 0.000 0.303 62 G HA3 -0.424 3.534 3.960 -0.003 0.000 0.303 62 G C 0.469 175.367 174.900 -0.003 0.000 1.270 62 G CA 0.699 45.796 45.100 -0.006 0.000 0.988 62 G HN 0.372 nan 8.290 nan 0.000 0.551 63 D N 0.805 121.206 120.400 0.001 0.000 2.336 63 D HA 0.136 4.774 4.640 -0.003 0.000 0.229 63 D C 1.800 178.101 176.300 0.002 0.000 1.061 63 D CA 0.423 54.413 54.000 -0.018 0.000 0.875 63 D CB -0.074 40.715 40.800 -0.019 0.000 0.904 63 D HN 0.303 nan 8.370 nan 0.000 0.525 64 N N -0.124 118.603 118.700 0.046 0.000 2.398 64 N HA 0.156 4.894 4.740 -0.003 0.000 0.188 64 N C -0.725 174.842 175.510 0.095 0.000 1.122 64 N CA 0.286 53.390 53.050 0.090 0.000 0.866 64 N CB 0.348 38.934 38.487 0.165 0.000 0.970 64 N HN 0.102 nan 8.380 nan 0.000 0.462 65 I N 0.612 121.200 120.570 0.030 0.000 2.529 65 I HA 0.132 4.300 4.170 -0.003 0.000 0.284 65 I C -0.676 175.388 176.117 -0.087 0.000 1.088 65 I CA -0.818 60.491 61.300 0.014 0.000 1.062 65 I CB 2.027 40.040 38.000 0.021 0.000 1.218 65 I HN -0.145 nan 8.210 nan 0.000 0.442 66 K N 6.547 126.881 120.400 -0.111 0.000 2.258 66 K HA 0.331 4.649 4.320 -0.003 0.000 0.284 66 K C -0.413 175.989 176.600 -0.330 0.000 1.051 66 K CA -0.660 55.439 56.287 -0.314 0.000 0.923 66 K CB 0.790 33.049 32.500 -0.401 0.000 1.046 66 K HN 0.307 nan 8.250 nan 0.000 0.474 67 K N 3.744 123.737 120.400 -0.680 0.000 2.154 67 K HA 0.002 4.320 4.320 -0.003 0.000 0.264 67 K C 1.055 177.196 176.600 -0.764 0.000 1.008 67 K CA -0.045 55.750 56.287 -0.819 0.000 0.937 67 K CB 0.096 31.653 32.500 -1.571 0.000 1.002 67 K HN 0.633 nan 8.250 nan 0.000 0.469 68 Y N 0.391 120.476 120.300 -0.359 0.000 2.193 68 Y HA -0.216 4.332 4.550 -0.003 0.000 0.285 68 Y C 1.817 177.567 175.900 -0.250 0.000 1.166 68 Y CA 1.180 59.207 58.100 -0.121 0.000 1.181 68 Y CB -0.732 37.748 38.460 0.033 0.000 0.976 68 Y HN 0.699 nan 8.280 nan 0.000 0.520 69 W N 0.697 121.409 121.300 -0.981 0.000 2.595 69 W HA -0.027 4.631 4.660 -0.003 0.000 0.257 69 W C 1.049 177.229 176.519 -0.564 0.000 1.267 69 W CA 0.706 57.500 57.345 -0.917 0.000 1.300 69 W CB -0.675 27.733 29.460 -1.754 0.000 1.120 69 W HN 0.209 nan 8.180 nan 0.000 0.618 70 D N 1.186 121.138 120.400 -0.748 0.000 2.137 70 D HA -0.104 4.534 4.640 -0.003 0.000 0.202 70 D C 1.842 177.769 176.300 -0.622 0.000 0.970 70 D CA 1.100 54.723 54.000 -0.628 0.000 0.837 70 D CB -0.499 39.711 40.800 -0.984 0.000 0.981 70 D HN 0.067 nan 8.370 nan 0.000 0.475 71 F N 0.820 120.366 119.950 -0.674 0.000 2.134 71 F HA -0.068 4.457 4.527 -0.003 0.000 0.299 71 F C 2.510 177.661 175.800 -1.082 0.000 1.097 71 F CA 0.559 57.894 58.000 -1.108 0.000 1.264 71 F CB -0.276 37.835 39.000 -1.482 0.000 1.001 71 F HN -0.071 nan 8.300 nan 0.000 0.479 72 L N 0.036 121.038 121.223 -0.368 0.000 2.131 72 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 72 L C 2.487 179.328 176.870 -0.049 0.000 1.092 72 L CA 1.348 56.136 54.840 -0.086 0.000 0.759 72 L CB -0.611 41.497 42.059 0.081 0.000 0.903 72 L HN 0.129 nan 8.230 nan 0.000 0.435 73 K N 0.605 120.945 120.400 -0.100 0.000 2.057 73 K HA -0.197 4.121 4.320 -0.003 0.000 0.207 73 K C 1.880 178.442 176.600 -0.064 0.000 1.049 73 K CA 1.542 57.794 56.287 -0.059 0.000 0.931 73 K CB 0.072 32.534 32.500 -0.064 0.000 0.714 73 K HN 0.366 nan 8.250 nan 0.000 0.440 74 E N -0.549 119.561 120.200 -0.150 0.000 2.047 74 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 74 E C 1.948 178.625 176.600 0.129 0.000 0.987 74 E CA 1.137 57.497 56.400 -0.067 0.000 0.799 74 E CB -0.109 29.495 29.700 -0.160 0.000 0.752 74 E HN 0.449 nan 8.360 nan 0.000 0.449 75 W N 0.388 121.711 121.300 0.039 0.000 2.443 75 W HA 0.072 4.731 4.660 -0.003 0.000 0.296 75 W C 1.759 178.267 176.519 -0.018 0.000 1.202 75 W CA 0.534 57.892 57.345 0.021 0.000 1.312 75 W CB -0.501 28.976 29.460 0.028 0.000 1.120 75 W HN 0.038 nan 8.180 nan 0.000 0.536 76 L N -0.317 121.023 121.223 0.195 0.000 2.808 76 L HA 0.363 4.701 4.340 -0.003 0.000 0.246 76 L C 1.428 178.327 176.870 0.048 0.000 1.153 76 L CA 0.431 55.312 54.840 0.068 0.000 0.956 76 L CB -0.449 41.588 42.059 -0.037 0.000 1.270 76 L HN 0.126 nan 8.230 nan 0.000 0.528 77 G N 1.654 110.483 108.800 0.049 0.000 2.249 77 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.273 77 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.273 77 G C 0.143 175.046 174.900 0.004 0.000 1.036 77 G CA 0.007 45.119 45.100 0.021 0.000 0.824 77 G HN 0.345 nan 8.290 nan 0.000 0.504 78 I N 1.650 122.229 120.570 0.015 0.000 2.337 78 I HA 0.172 4.340 4.170 -0.003 0.000 0.291 78 I C 0.853 176.939 176.117 -0.052 0.000 1.046 78 I CA -0.275 61.031 61.300 0.011 0.000 1.324 78 I CB 0.963 39.025 38.000 0.103 0.000 1.409 78 I HN 0.009 nan 8.210 nan 0.000 0.494 79 T N 8.885 123.344 114.554 -0.159 0.000 2.799 79 T HA 0.190 4.538 4.350 -0.003 0.000 0.296 79 T C -2.258 172.157 174.700 -0.475 0.000 0.947 79 T CA -0.772 61.148 62.100 -0.300 0.000 1.141 79 T CB 0.385 69.026 68.868 -0.379 0.000 0.891 79 T HN 0.414 nan 8.240 nan 0.000 0.533 80 P HA 0.447 nan 4.420 nan 0.000 0.300 80 P C -1.267 175.745 177.300 -0.481 0.000 1.326 80 P CA -0.778 62.139 63.100 -0.305 0.000 0.844 80 P CB 0.822 32.376 31.700 -0.243 0.000 0.992 81 F N 2.324 122.160 119.950 -0.189 0.000 2.311 81 F HA 0.226 4.752 4.527 -0.002 0.000 0.371 81 F C 0.281 175.907 175.800 -0.290 0.000 1.083 81 F CA -1.243 56.578 58.000 -0.298 0.000 1.113 81 F CB 1.003 39.878 39.000 -0.207 0.000 1.349 81 F HN -0.025 nan 8.300 nan 0.000 0.470 82 V N 4.098 123.739 119.914 -0.456 0.000 2.432 82 V HA 0.122 4.240 4.120 -0.003 0.000 0.275 82 V C -0.112 175.573 176.094 -0.682 0.000 1.043 82 V CA -0.213 61.748 62.300 -0.566 0.000 0.925 82 V CB 0.868 32.098 31.823 -0.990 0.000 0.985 82 V HN 0.645 nan 8.190 nan 0.000 0.466 83 Y N 2.252 122.520 120.300 -0.054 0.000 2.453 83 Y HA 0.394 4.941 4.550 -0.004 0.000 0.247 83 Y C 1.758 177.654 175.900 -0.006 0.000 1.124 83 Y CA -0.149 57.940 58.100 -0.018 0.000 1.243 83 Y CB 0.375 38.836 38.460 0.003 0.000 1.213 83 Y HN 0.710 nan 8.280 nan 0.000 0.523 84 G N 1.758 110.613 108.800 0.091 0.000 2.414 84 G HA2 0.353 4.311 3.960 -0.003 0.000 0.236 84 G HA3 0.353 4.311 3.960 -0.003 0.000 0.236 84 G C -0.425 174.505 174.900 0.050 0.000 1.293 84 G CA 0.187 45.343 45.100 0.094 0.000 0.869 84 G HN 0.027 nan 8.290 nan 0.000 0.556 85 I N 0.734 121.327 120.570 0.039 0.000 2.619 85 I HA 0.208 4.376 4.170 -0.003 0.000 0.292 85 I C 0.550 176.666 176.117 -0.001 0.000 1.100 85 I CA -0.874 60.432 61.300 0.011 0.000 1.043 85 I CB 1.644 39.650 38.000 0.011 0.000 1.239 85 I HN 0.541 nan 8.210 nan 0.000 0.420 86 S N 3.546 119.227 115.700 -0.031 0.000 2.593 86 S HA 0.234 4.702 4.470 -0.003 0.000 0.300 86 S C 1.333 175.918 174.600 -0.026 0.000 1.267 86 S CA 1.310 59.480 58.200 -0.050 0.000 1.065 86 S CB 0.050 63.174 63.200 -0.128 0.000 0.807 86 S HN 1.269 nan 8.310 nan 0.000 0.499 87 G N 4.587 113.389 108.800 0.003 0.000 2.212 87 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.266 87 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.266 87 G C 0.256 175.171 174.900 0.025 0.000 0.978 87 G CA 0.256 45.366 45.100 0.017 0.000 0.632 87 G HN 0.741 nan 8.290 nan 0.000 0.537 88 R N 0.754 121.266 120.500 0.021 0.000 2.694 88 R HA 0.515 4.853 4.340 -0.003 0.000 0.268 88 R C 0.813 177.138 176.300 0.042 0.000 1.061 88 R CA 0.313 56.428 56.100 0.025 0.000 1.133 88 R CB 0.248 30.556 30.300 0.013 0.000 1.020 88 R HN 0.681 nan 8.270 nan 0.000 0.475 89 Q N -0.401 119.437 119.800 0.064 0.000 2.572 89 Q HA 0.200 4.538 4.340 -0.003 0.000 0.284 89 Q C 0.532 176.616 176.000 0.140 0.000 1.091 89 Q CA -0.731 55.153 55.803 0.135 0.000 0.840 89 Q CB 0.823 29.662 28.738 0.168 0.000 1.433 89 Q HN 0.511 nan 8.270 nan 0.000 0.471 90 W N 1.770 123.163 121.300 0.153 0.000 2.387 90 W HA -0.173 4.485 4.660 -0.003 0.000 0.272 90 W C 1.470 178.023 176.519 0.057 0.000 1.224 90 W CA 1.847 59.255 57.345 0.105 0.000 1.210 90 W CB 0.139 29.646 29.460 0.077 0.000 1.125 90 W HN 0.768 nan 8.180 nan 0.000 0.572 91 D N -1.116 119.434 120.400 0.250 0.000 2.350 91 D HA -0.187 4.451 4.640 -0.003 0.000 0.216 91 D C 1.059 177.409 176.300 0.083 0.000 0.968 91 D CA 1.216 55.310 54.000 0.157 0.000 0.894 91 D CB -0.607 40.270 40.800 0.127 0.000 0.909 91 D HN 0.180 nan 8.370 nan 0.000 0.520 92 D N -0.569 119.858 120.400 0.045 0.000 2.349 92 D HA 0.026 4.664 4.640 -0.003 0.000 0.214 92 D C 1.777 178.051 176.300 -0.043 0.000 1.063 92 D CA -0.015 53.987 54.000 0.003 0.000 0.847 92 D CB 0.428 41.229 40.800 0.002 0.000 0.933 92 D HN -0.052 nan 8.370 nan 0.000 0.513 93 V N 1.314 121.176 119.914 -0.086 0.000 2.358 93 V HA -0.109 4.009 4.120 -0.003 0.000 0.246 93 V C -0.626 175.428 176.094 -0.067 0.000 1.047 93 V CA 1.571 63.778 62.300 -0.155 0.000 1.035 93 V CB -1.049 30.580 31.823 -0.323 0.000 0.658 93 V HN 0.232 nan 8.190 nan 0.000 0.452 94 P HA -0.171 nan 4.420 nan 0.000 0.215 94 P C 1.791 179.075 177.300 -0.028 0.000 1.153 94 P CA 1.427 64.519 63.100 -0.013 0.000 0.853 94 P CB -0.095 31.607 31.700 0.002 0.000 0.788 95 R N 0.010 120.495 120.500 -0.025 0.000 2.075 95 R HA -0.147 4.191 4.340 -0.003 0.000 0.232 95 R C 2.225 178.491 176.300 -0.057 0.000 1.126 95 R CA 1.588 57.669 56.100 -0.031 0.000 0.963 95 R CB -0.469 29.824 30.300 -0.011 0.000 0.858 95 R HN 0.217 nan 8.270 nan 0.000 0.435 96 Q N -0.421 119.345 119.800 -0.056 0.000 2.119 96 Q HA -0.098 4.240 4.340 -0.003 0.000 0.201 96 Q C 2.093 177.966 176.000 -0.212 0.000 0.972 96 Q CA 1.483 57.227 55.803 -0.098 0.000 0.847 96 Q CB -0.034 28.694 28.738 -0.016 0.000 0.903 96 Q HN 0.430 nan 8.270 nan 0.000 0.433 97 A N 1.090 123.854 122.820 -0.094 0.000 1.898 97 A HA -0.231 4.087 4.320 -0.003 0.000 0.216 97 A C 1.950 179.544 177.584 0.016 0.000 1.181 97 A CA 1.728 53.774 52.037 0.014 0.000 0.620 97 A CB -0.410 18.647 19.000 0.096 0.000 0.819 97 A HN 0.290 nan 8.150 nan 0.000 0.442 98 E N 0.323 120.486 120.200 -0.061 0.000 2.106 98 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 98 E C 1.924 178.448 176.600 -0.127 0.000 0.984 98 E CA 1.747 58.093 56.400 -0.090 0.000 0.806 98 E CB -0.263 29.389 29.700 -0.079 0.000 0.750 98 E HN 0.593 nan 8.360 nan 0.000 0.458 99 K N -0.367 119.918 120.400 -0.191 0.000 2.097 99 K HA -0.102 4.216 4.320 -0.003 0.000 0.205 99 K C 2.087 178.456 176.600 -0.385 0.000 1.050 99 K CA 1.089 57.240 56.287 -0.227 0.000 0.938 99 K CB -0.194 32.202 32.500 -0.173 0.000 0.718 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 L N 1.604 122.442 121.223 -0.642 0.000 2.056 100 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 100 L C 2.120 178.982 176.870 -0.012 0.000 1.078 100 L CA 1.855 56.399 54.840 -0.494 0.000 0.749 100 L CB -0.536 41.272 42.059 -0.419 0.000 0.901 100 L HN -0.002 nan 8.230 nan 0.000 0.433 101 K N 0.324 120.794 120.400 0.117 0.000 2.026 101 K HA -0.241 4.077 4.320 -0.003 0.000 0.208 101 K C 2.293 178.869 176.600 -0.040 0.000 1.048 101 K CA 2.072 58.414 56.287 0.092 0.000 0.929 101 K CB -0.387 32.012 32.500 -0.168 0.000 0.713 101 K HN 0.378 nan 8.250 nan 0.000 0.439 102 K N 0.389 120.735 120.400 -0.090 0.000 2.026 102 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 102 K C 1.708 178.218 176.600 -0.151 0.000 1.048 102 K CA 2.004 58.226 56.287 -0.107 0.000 0.929 102 K CB -0.056 32.386 32.500 -0.097 0.000 0.713 102 K HN 0.298 nan 8.250 nan 0.000 0.439 103 E N -1.347 118.732 120.200 -0.202 0.000 2.230 103 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 103 E C 0.681 176.804 176.600 -0.794 0.000 0.987 103 E CA 0.638 56.777 56.400 -0.435 0.000 0.841 103 E CB 0.286 29.753 29.700 -0.389 0.000 0.783 103 E HN 0.458 nan 8.360 nan 0.000 0.481 104 H N -1.557 117.392 119.070 -0.202 0.000 3.124 104 H HA 0.173 4.727 4.556 -0.003 0.000 0.250 104 H C 1.470 176.734 175.328 -0.106 0.000 1.184 104 H CA 0.374 56.228 56.048 -0.323 0.000 1.013 104 H CB 0.729 29.955 29.762 -0.894 0.000 1.891 104 H HN 0.160 nan 8.280 nan 0.000 0.687 105 G N 0.699 109.537 108.800 0.064 0.000 2.475 105 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.220 105 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.220 105 G C 1.691 176.667 174.900 0.127 0.000 1.125 105 G CA 0.996 46.195 45.100 0.164 0.000 0.755 105 G HN 0.433 nan 8.290 nan 0.000 0.565 106 G N 0.180 109.017 108.800 0.062 0.000 2.985 106 G HA2 0.249 4.207 3.960 -0.003 0.000 0.209 106 G HA3 0.249 4.207 3.960 -0.003 0.000 0.209 106 G C 1.223 176.170 174.900 0.079 0.000 1.165 106 G CA 0.865 45.999 45.100 0.057 0.000 0.776 106 G HN 0.667 nan 8.290 nan 0.000 0.541 107 E N -1.111 119.156 120.200 0.111 0.000 2.536 107 E HA 0.192 4.540 4.350 -0.003 0.000 0.220 107 E C 0.332 177.060 176.600 0.213 0.000 0.876 107 E CA -0.307 56.184 56.400 0.152 0.000 1.190 107 E CB 0.214 30.026 29.700 0.187 0.000 1.191 107 E HN 0.053 nan 8.360 nan 0.000 0.557 108 V N 2.185 122.236 119.914 0.228 0.000 2.655 108 V HA -0.014 4.104 4.120 -0.003 0.000 0.300 108 V C 0.178 176.304 176.094 0.053 0.000 1.044 108 V CA 0.539 62.971 62.300 0.219 0.000 1.095 108 V CB 1.308 33.221 31.823 0.150 0.000 0.952 108 V HN 0.220 nan 8.190 nan 0.000 0.485 109 D N 4.378 124.755 120.400 -0.038 0.000 2.394 109 D HA 0.335 4.973 4.640 -0.003 0.000 0.226 109 D C 0.355 176.525 176.300 -0.217 0.000 0.990 109 D CA 1.185 55.107 54.000 -0.130 0.000 0.902 109 D CB 0.991 41.676 40.800 -0.191 0.000 1.038 109 D HN 0.703 nan 8.370 nan 0.000 0.499 110 A N 0.113 122.786 122.820 -0.245 0.000 2.593 110 A HA 0.734 5.052 4.320 -0.003 0.000 0.290 110 A C -1.532 175.930 177.584 -0.203 0.000 1.126 110 A CA -0.541 51.338 52.037 -0.263 0.000 0.695 110 A CB 1.552 20.247 19.000 -0.508 0.000 1.290 110 A HN 0.016 nan 8.150 nan 0.000 0.414 111 I N 0.555 121.044 120.570 -0.135 0.000 2.569 111 I HA 0.384 4.552 4.170 -0.003 0.000 0.290 111 I C -1.195 174.897 176.117 -0.041 0.000 1.088 111 I CA -0.262 60.940 61.300 -0.163 0.000 1.047 111 I CB 1.988 39.834 38.000 -0.257 0.000 1.237 111 I HN 0.458 nan 8.210 nan 0.000 0.421 112 L N 6.260 127.436 121.223 -0.078 0.000 2.322 112 L HA 0.630 4.968 4.340 -0.003 0.000 0.281 112 L C -0.789 176.121 176.870 0.068 0.000 1.014 112 L CA -1.028 53.819 54.840 0.011 0.000 0.815 112 L CB 2.102 44.176 42.059 0.025 0.000 1.247 112 L HN 0.256 nan 8.230 nan 0.000 0.421 113 V N 3.864 123.826 119.914 0.081 0.000 2.378 113 V HA 0.435 4.553 4.120 -0.003 0.000 0.288 113 V C -0.465 175.756 176.094 0.212 0.000 1.016 113 V CA -0.373 61.977 62.300 0.084 0.000 0.840 113 V CB 1.581 33.408 31.823 0.008 0.000 0.994 113 V HN 0.421 nan 8.190 nan 0.000 0.431 117 T N 1.135 115.793 114.554 0.172 0.000 2.833 117 T HA -0.061 4.287 4.350 -0.003 0.000 0.269 117 T C 2.141 176.888 174.700 0.078 0.000 1.054 117 T CA 1.845 64.001 62.100 0.093 0.000 1.135 117 T CB -0.253 68.652 68.868 0.061 0.000 0.869 117 T HN 0.228 nan 8.240 nan 0.000 0.466 118 N N 1.045 119.789 118.700 0.074 0.000 2.409 118 N HA -0.013 4.725 4.740 -0.003 0.000 0.179 118 N C 1.326 176.825 175.510 -0.018 0.000 1.032 118 N CA 0.921 53.995 53.050 0.040 0.000 0.898 118 N CB -0.246 38.275 38.487 0.058 0.000 0.971 118 N HN 0.529 nan 8.380 nan 0.000 0.441 119 D N -0.222 120.180 120.400 0.004 0.000 2.144 119 D HA -0.155 4.483 4.640 -0.003 0.000 0.200 119 D C 1.755 177.766 176.300 -0.481 0.000 0.978 119 D CA 0.715 54.674 54.000 -0.068 0.000 0.833 119 D CB -0.137 40.760 40.800 0.161 0.000 0.961 119 D HN 0.301 nan 8.370 nan 0.000 0.470 120 Y N 1.588 121.351 120.300 -0.895 0.000 2.114 120 Y HA -0.235 4.313 4.550 -0.003 0.000 0.284 120 Y C 1.964 177.588 175.900 -0.460 0.000 1.143 120 Y CA 1.628 59.035 58.100 -1.154 0.000 1.135 120 Y CB -0.620 37.359 38.460 -0.803 0.000 0.980 120 Y HN -0.138 nan 8.280 nan 0.000 0.499 121 N N -0.246 118.164 118.700 -0.484 0.000 2.223 121 N HA -0.161 4.577 4.740 -0.003 0.000 0.185 121 N C 1.295 176.614 175.510 -0.318 0.000 1.016 121 N CA 1.706 54.495 53.050 -0.434 0.000 0.863 121 N CB -0.378 38.042 38.487 -0.113 0.000 0.983 121 N HN 0.315 nan 8.380 nan 0.000 0.429 122 S N -0.506 115.057 115.700 -0.228 0.000 2.631 122 S HA 0.120 4.588 4.470 -0.003 0.000 0.217 122 S C 0.077 174.597 174.600 -0.133 0.000 0.958 122 S CA 0.140 58.259 58.200 -0.135 0.000 0.920 122 S CB -0.102 63.064 63.200 -0.057 0.000 0.776 122 S HN 0.332 nan 8.310 nan 0.000 0.517 123 S N 0.784 116.356 115.700 -0.213 0.000 3.706 123 S HA -0.118 4.350 4.470 -0.003 0.000 0.363 123 S C 0.089 174.680 174.600 -0.016 0.000 0.999 123 S CA 0.033 58.157 58.200 -0.127 0.000 1.143 123 S CB -1.743 61.393 63.200 -0.106 0.000 0.902 123 S HN 0.370 nan 8.310 nan 0.000 0.476 124 V N 2.323 122.253 119.914 0.027 0.000 2.427 124 V HA 0.212 4.330 4.120 -0.003 0.000 0.268 124 V C -1.633 174.574 176.094 0.188 0.000 1.046 124 V CA -1.588 60.786 62.300 0.123 0.000 0.970 124 V CB 0.474 32.412 31.823 0.191 0.000 1.001 124 V HN 0.154 nan 8.190 nan 0.000 0.476 125 P HA 0.062 nan 4.420 nan 0.000 0.264 125 P C 1.029 178.350 177.300 0.035 0.000 1.183 125 P CA -0.031 63.102 63.100 0.055 0.000 0.763 125 P CB 0.534 32.248 31.700 0.022 0.000 0.807 126 I N 1.543 122.076 120.570 -0.062 0.000 2.179 126 I HA -0.111 4.057 4.170 -0.003 0.000 0.242 126 I C 1.664 177.682 176.117 -0.164 0.000 1.088 126 I CA 2.194 63.406 61.300 -0.146 0.000 1.357 126 I CB -2.033 35.816 38.000 -0.251 0.000 1.051 126 I HN 0.670 nan 8.210 nan 0.000 0.409 127 G N 1.463 110.180 108.800 -0.137 0.000 2.553 127 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.242 127 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.242 127 G C -0.137 174.633 174.900 -0.216 0.000 1.277 127 G CA 0.237 45.251 45.100 -0.143 0.000 0.910 127 G HN 0.593 nan 8.290 nan 0.000 0.576 128 E N -1.311 118.760 120.200 -0.215 0.000 2.393 128 E HA 0.583 4.931 4.350 -0.003 0.000 0.273 128 E C 0.383 176.843 176.600 -0.234 0.000 0.918 128 E CA -1.059 55.213 56.400 -0.214 0.000 0.773 128 E CB 1.019 30.699 29.700 -0.033 0.000 1.275 128 E HN 0.516 nan 8.360 nan 0.000 0.451 129 W N 0.693 121.957 121.300 -0.061 0.000 2.407 129 W HA 0.120 4.778 4.660 -0.004 0.000 0.305 129 W C 0.392 176.623 176.519 -0.479 0.000 1.196 129 W CA 0.275 57.451 57.345 -0.282 0.000 1.311 129 W CB 0.127 29.404 29.460 -0.306 0.000 1.135 129 W HN 0.360 nan 8.180 nan 0.000 0.514 130 F N -0.945 119.145 119.950 0.233 0.000 2.664 130 F HA 0.520 5.045 4.527 -0.003 0.000 0.329 130 F C 0.284 176.131 175.800 0.078 0.000 1.090 130 F CA -1.307 56.768 58.000 0.125 0.000 0.978 130 F CB 1.099 40.146 39.000 0.078 0.000 1.378 130 F HN -0.508 nan 8.300 nan 0.000 0.495 131 T N -2.071 112.656 114.554 0.289 0.000 2.893 131 T HA 0.717 5.065 4.350 -0.003 0.000 0.291 131 T C -1.002 173.776 174.700 0.131 0.000 1.028 131 T CA -0.873 61.322 62.100 0.159 0.000 0.995 131 T CB 2.159 71.093 68.868 0.110 0.000 1.051 131 T HN 0.584 nan 8.240 nan 0.000 0.470 132 E N 0.720 120.966 120.200 0.076 0.000 2.320 132 E HA 0.648 4.996 4.350 -0.003 0.000 0.264 132 E C -0.978 175.637 176.600 0.024 0.000 0.923 132 E CA -0.972 55.448 56.400 0.034 0.000 0.796 132 E CB 2.371 32.077 29.700 0.010 0.000 1.262 132 E HN 0.720 nan 8.360 nan 0.000 0.428 133 Q N 0.991 120.796 119.800 0.008 0.000 2.574 133 Q HA 0.082 4.420 4.340 -0.003 0.000 0.265 133 Q C -1.598 174.401 176.000 -0.002 0.000 0.975 133 Q CA -0.611 55.197 55.803 0.007 0.000 0.923 133 Q CB 1.427 30.175 28.738 0.016 0.000 1.518 133 Q HN 0.344 nan 8.270 nan 0.000 0.401 134 E N 2.693 122.891 120.200 -0.003 0.000 2.324 134 E HA 0.171 4.519 4.350 -0.003 0.000 0.271 134 E C -0.613 175.985 176.600 -0.003 0.000 1.028 134 E CA 0.436 56.831 56.400 -0.007 0.000 0.890 134 E CB 0.831 30.528 29.700 -0.006 0.000 1.004 134 E HN 0.367 nan 8.360 nan 0.000 0.431 135 E N 1.744 121.941 120.200 -0.006 0.000 2.433 135 E HA 0.286 4.634 4.350 -0.003 0.000 0.273 135 E C -0.469 176.129 176.600 -0.003 0.000 0.950 135 E CA -0.803 55.595 56.400 -0.002 0.000 0.796 135 E CB 1.622 31.321 29.700 -0.001 0.000 1.330 135 E HN 0.320 nan 8.360 nan 0.000 0.455 136 Q N 0.474 120.274 119.800 -0.000 0.000 2.245 136 Q HA 0.638 4.976 4.340 -0.003 0.000 0.256 136 Q C -0.980 175.021 176.000 0.002 0.000 0.942 136 Q CA -0.733 55.071 55.803 0.001 0.000 0.896 136 Q CB 2.549 31.289 28.738 0.002 0.000 1.272 136 Q HN 0.218 nan 8.270 nan 0.000 0.442 137 V N 3.183 123.099 119.914 0.004 0.000 3.012 137 V HA 0.311 4.429 4.120 -0.003 0.000 0.307 137 V C -1.508 174.592 176.094 0.010 0.000 1.166 137 V CA -0.934 61.370 62.300 0.005 0.000 0.974 137 V CB 2.182 34.007 31.823 0.004 0.000 1.040 137 V HN 0.701 nan 8.190 nan 0.000 0.428 138 L N 5.094 126.322 121.223 0.008 0.000 2.513 138 L HA 0.639 4.977 4.340 -0.003 0.000 0.272 138 L C 0.116 176.994 176.870 0.015 0.000 1.187 138 L CA 1.460 56.304 54.840 0.007 0.000 0.895 138 L CB 0.817 42.876 42.059 -0.000 0.000 1.147 138 L HN 0.883 nan 8.230 nan 0.000 0.483 139 S N 3.763 119.479 115.700 0.025 0.000 2.537 139 S HA 0.933 5.401 4.470 -0.003 0.000 0.270 139 S C -1.434 173.197 174.600 0.052 0.000 1.142 139 S CA -0.025 58.208 58.200 0.054 0.000 0.870 139 S CB 1.416 64.683 63.200 0.113 0.000 1.112 139 S HN 1.159 nan 8.310 nan 0.000 0.466 140 A N 2.741 125.559 122.820 -0.004 0.000 2.513 140 A HA 0.725 5.043 4.320 -0.003 0.000 0.296 140 A C -1.630 175.817 177.584 -0.228 0.000 1.052 140 A CA -0.540 51.481 52.037 -0.026 0.000 0.714 140 A CB 1.000 19.964 19.000 -0.061 0.000 1.279 140 A HN 0.951 nan 8.150 nan 0.000 0.397 141 H N 1.056 120.119 119.070 -0.010 0.000 2.712 141 H HA 0.482 5.036 4.556 -0.003 0.000 0.226 141 H C 0.890 176.212 175.328 -0.009 0.000 1.422 141 H CA 0.611 56.653 56.048 -0.011 0.000 1.270 141 H CB 1.003 30.758 29.762 -0.012 0.000 1.891 141 H HN 1.637 nan 8.280 nan 0.000 0.518 142 G N -0.391 108.438 108.800 0.048 0.000 2.428 142 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.199 142 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.199 142 G C 0.158 175.071 174.900 0.021 0.000 1.005 142 G CA -0.462 44.658 45.100 0.033 0.000 0.671 142 G HN 0.238 nan 8.290 nan 0.000 0.485 149 T N 4.505 119.057 114.554 -0.004 0.000 2.771 149 T HA 0.769 5.117 4.350 -0.003 0.000 0.291 149 T C -0.311 174.380 174.700 -0.014 0.000 0.954 149 T CA -0.476 61.619 62.100 -0.007 0.000 1.045 149 T CB 0.512 69.376 68.868 -0.007 0.000 0.917 149 T HN 0.748 nan 8.240 nan 0.000 0.484 150 R N 1.960 122.451 120.500 -0.017 0.000 2.698 150 R HA 0.368 4.706 4.340 -0.003 0.000 0.275 150 R C -0.605 175.678 176.300 -0.029 0.000 1.001 150 R CA -1.056 55.028 56.100 -0.026 0.000 0.896 150 R CB 2.129 32.413 30.300 -0.028 0.000 1.218 150 R HN 0.537 nan 8.270 nan 0.000 0.462 151 K N 1.891 122.268 120.400 -0.037 0.000 2.379 151 K HA 0.073 4.391 4.320 -0.003 0.000 0.284 151 K C -0.443 176.124 176.600 -0.056 0.000 1.044 151 K CA 0.256 56.519 56.287 -0.040 0.000 0.974 151 K CB 0.675 33.149 32.500 -0.044 0.000 0.962 151 K HN 0.425 nan 8.250 nan 0.000 0.474 152 K N 4.373 124.744 120.400 -0.048 0.000 2.270 152 K HA 0.289 4.607 4.320 -0.003 0.000 0.255 152 K C -1.002 175.559 176.600 -0.066 0.000 0.936 152 K CA -0.978 55.273 56.287 -0.060 0.000 0.809 152 K CB 0.987 33.468 32.500 -0.031 0.000 1.131 152 K HN 0.776 nan 8.250 nan 0.000 0.427 153 R N 1.335 121.757 120.500 -0.129 0.000 2.604 153 R HA 0.479 4.817 4.340 -0.003 0.000 0.287 153 R C -1.172 175.140 176.300 0.019 0.000 0.970 153 R CA -0.692 55.328 56.100 -0.134 0.000 0.946 153 R CB 1.701 31.692 30.300 -0.516 0.000 1.127 153 R HN 0.359 nan 8.270 nan 0.000 0.473 154 T N 3.882 118.565 114.554 0.215 0.000 2.879 154 T HA 0.383 4.731 4.350 -0.003 0.000 0.290 154 T C -2.614 172.336 174.700 0.417 0.000 0.993 154 T CA -1.474 60.788 62.100 0.270 0.000 0.975 154 T CB 1.893 70.852 68.868 0.151 0.000 0.981 154 T HN 0.534 nan 8.240 nan 0.000 0.439 155 P HA 0.188 nan 4.420 nan 0.000 0.268 155 P C -0.107 177.248 177.300 0.091 0.000 1.205 155 P CA -0.235 62.898 63.100 0.056 0.000 0.771 155 P CB 0.705 32.436 31.700 0.052 0.000 0.858 159 Q N 0.498 120.322 119.800 0.040 0.000 2.246 159 Q HA 0.182 4.520 4.340 -0.003 0.000 0.202 159 Q C -0.108 175.928 176.000 0.059 0.000 0.883 159 Q CA 0.136 55.973 55.803 0.056 0.000 0.952 159 Q CB 0.107 28.883 28.738 0.062 0.000 1.078 159 Q HN 0.451 nan 8.270 nan 0.000 0.493 160 D N 2.099 122.525 120.400 0.043 0.000 2.323 160 D HA -0.023 4.615 4.640 -0.003 0.000 0.209 160 D C 0.591 176.918 176.300 0.046 0.000 0.973 160 D CA 1.137 55.162 54.000 0.041 0.000 0.874 160 D CB 0.504 41.320 40.800 0.026 0.000 0.930 160 D HN 0.456 nan 8.370 nan 0.000 0.521 161 T N -3.527 111.050 114.554 0.040 0.000 2.916 161 T HA 0.213 4.561 4.350 -0.003 0.000 0.292 161 T C 0.658 175.400 174.700 0.071 0.000 1.055 161 T CA -0.852 61.270 62.100 0.038 0.000 1.009 161 T CB 1.783 70.630 68.868 -0.033 0.000 1.118 161 T HN -0.167 nan 8.240 nan 0.000 0.497 162 Y N 1.501 121.762 120.300 -0.065 0.000 2.200 162 Y HA 0.053 4.601 4.550 -0.004 0.000 0.290 162 Y C 2.661 178.412 175.900 -0.248 0.000 1.137 162 Y CA 1.259 59.313 58.100 -0.076 0.000 1.163 162 Y CB -0.177 38.264 38.460 -0.032 0.000 0.988 162 Y HN 0.658 nan 8.280 nan 0.000 0.518 163 R N -0.784 119.480 120.500 -0.393 0.000 2.115 163 R HA -0.083 4.255 4.340 -0.003 0.000 0.230 163 R C 2.537 178.630 176.300 -0.346 0.000 1.111 163 R CA 1.022 56.676 56.100 -0.744 0.000 0.976 163 R CB -0.755 28.831 30.300 -1.189 0.000 0.870 163 R HN 0.483 nan 8.270 nan 0.000 0.445 164 G N 0.696 109.379 108.800 -0.196 0.000 2.402 164 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.216 164 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.216 164 G C 1.356 176.229 174.900 -0.045 0.000 1.162 164 G CA 0.274 45.332 45.100 -0.069 0.000 0.777 164 G HN 0.228 nan 8.290 nan 0.000 0.539 165 R N -0.190 120.273 120.500 -0.062 0.000 2.096 165 R HA 0.077 4.415 4.340 -0.003 0.000 0.235 165 R C 2.522 178.806 176.300 -0.026 0.000 1.127 165 R CA 0.953 57.064 56.100 0.018 0.000 0.968 165 R CB -0.334 30.035 30.300 0.115 0.000 0.861 165 R HN 0.380 nan 8.270 nan 0.000 0.440 166 I N 1.105 121.471 120.570 -0.339 0.000 2.252 166 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 166 I C 1.655 177.615 176.117 -0.262 0.000 1.102 166 I CA 0.983 61.947 61.300 -0.559 0.000 1.385 166 I CB -0.323 37.255 38.000 -0.704 0.000 1.064 166 I HN 0.154 nan 8.210 nan 0.000 0.414 167 N N 1.178 119.843 118.700 -0.059 0.000 2.104 167 N HA -0.145 4.593 4.740 -0.003 0.000 0.190 167 N C 1.885 177.264 175.510 -0.217 0.000 1.024 167 N CA 1.499 54.541 53.050 -0.015 0.000 0.853 167 N CB -0.323 38.342 38.487 0.296 0.000 1.008 167 N HN 0.357 nan 8.380 nan 0.000 0.424 168 I N 0.298 120.827 120.570 -0.068 0.000 2.252 168 I HA -0.120 4.048 4.170 -0.003 0.000 0.245 168 I C 2.434 178.521 176.117 -0.050 0.000 1.102 168 I CA 1.162 62.439 61.300 -0.039 0.000 1.385 168 I CB -0.651 37.363 38.000 0.023 0.000 1.064 168 I HN 0.128 nan 8.210 nan 0.000 0.414 169 G N 1.360 110.187 108.800 0.046 0.000 2.421 169 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 169 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 169 G C 1.698 176.617 174.900 0.031 0.000 1.171 169 G CA 0.606 45.797 45.100 0.152 0.000 0.775 169 G HN 0.304 nan 8.290 nan 0.000 0.543 170 I N 0.783 121.265 120.570 -0.145 0.000 2.394 170 I HA -0.137 4.031 4.170 -0.003 0.000 0.251 170 I C 2.928 178.814 176.117 -0.385 0.000 1.136 170 I CA 1.195 62.302 61.300 -0.321 0.000 1.425 170 I CB -0.445 37.120 38.000 -0.725 0.000 1.079 170 I HN 0.099 nan 8.210 nan 0.000 0.425 171 T N -0.004 114.246 114.554 -0.507 0.000 2.708 171 T HA -0.281 4.067 4.350 -0.003 0.000 0.266 171 T C 1.845 176.485 174.700 -0.101 0.000 1.037 171 T CA 1.738 63.671 62.100 -0.278 0.000 1.146 171 T CB -0.233 68.530 68.868 -0.174 0.000 0.865 171 T HN 0.303 nan 8.240 nan 0.000 0.435 172 Q N 0.523 120.277 119.800 -0.077 0.000 2.084 172 Q HA 0.000 4.338 4.340 -0.003 0.000 0.202 172 Q C 2.123 178.121 176.000 -0.004 0.000 0.978 172 Q CA 1.341 57.122 55.803 -0.037 0.000 0.844 172 Q CB -0.512 28.212 28.738 -0.022 0.000 0.898 172 Q HN 0.502 nan 8.270 nan 0.000 0.426 173 L N 0.035 121.276 121.223 0.031 0.000 1.994 173 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 173 L C 2.398 179.359 176.870 0.153 0.000 1.071 173 L CA 1.713 56.637 54.840 0.140 0.000 0.745 173 L CB -0.365 41.758 42.059 0.105 0.000 0.892 173 L HN 0.166 nan 8.230 nan 0.000 0.431 174 K N -0.237 120.206 120.400 0.072 0.000 2.211 174 K HA -0.189 4.129 4.320 -0.003 0.000 0.203 174 K C 2.125 178.751 176.600 0.042 0.000 1.050 174 K CA 0.927 57.263 56.287 0.081 0.000 0.945 174 K CB -0.020 32.529 32.500 0.082 0.000 0.732 174 K HN 0.183 nan 8.250 nan 0.000 0.451 175 K N 1.155 121.556 120.400 0.001 0.000 2.062 175 K HA -0.060 4.258 4.320 -0.003 0.000 0.205 175 K C 1.802 178.332 176.600 -0.117 0.000 1.051 175 K CA 0.901 57.165 56.287 -0.038 0.000 0.941 175 K CB 0.158 32.634 32.500 -0.040 0.000 0.719 175 K HN 0.059 nan 8.250 nan 0.000 0.440 176 L N -0.434 120.663 121.223 -0.210 0.000 2.307 176 L HA 0.079 4.417 4.340 -0.003 0.000 0.211 176 L C 0.303 176.719 176.870 -0.758 0.000 1.099 176 L CA 0.281 54.803 54.840 -0.530 0.000 0.816 176 L CB 0.270 41.880 42.059 -0.748 0.000 0.952 176 L HN 0.048 nan 8.230 nan 0.000 0.455 177 F N -0.329 119.616 119.950 -0.007 0.000 2.577 177 F HA 0.300 4.825 4.527 -0.004 0.000 0.342 177 F C -1.522 174.289 175.800 0.019 0.000 1.479 177 F CA -1.920 56.084 58.000 0.006 0.000 1.110 177 F CB 0.050 39.054 39.000 0.007 0.000 1.306 177 F HN -0.158 nan 8.300 nan 0.000 0.554 178 P HA -0.171 nan 4.420 nan 0.000 0.219 178 P C 0.595 177.938 177.300 0.071 0.000 1.146 178 P CA 1.594 64.739 63.100 0.076 0.000 0.808 178 P CB 0.238 31.956 31.700 0.030 0.000 0.779 179 D N -1.752 118.708 120.400 0.100 0.000 2.388 179 D HA 0.067 4.705 4.640 -0.003 0.000 0.221 179 D C 0.344 176.770 176.300 0.210 0.000 1.133 179 D CA -0.063 53.994 54.000 0.095 0.000 0.831 179 D CB 0.039 40.892 40.800 0.088 0.000 0.962 179 D HN 0.029 nan 8.370 nan 0.000 0.502 180 K N 0.204 120.738 120.400 0.224 0.000 2.185 180 K HA 0.348 4.666 4.320 -0.003 0.000 0.240 180 K C -0.184 176.577 176.600 0.268 0.000 0.983 180 K CA -0.956 55.475 56.287 0.240 0.000 0.873 180 K CB 1.327 33.900 32.500 0.122 0.000 1.118 180 K HN -0.047 nan 8.250 nan 0.000 0.441 181 Q N 1.804 121.717 119.800 0.189 0.000 2.307 181 Q HA 0.313 4.651 4.340 -0.003 0.000 0.259 181 Q C -1.027 175.030 176.000 0.095 0.000 0.998 181 Q CA 0.315 56.222 55.803 0.174 0.000 0.923 181 Q CB -0.001 28.689 28.738 -0.079 0.000 1.196 181 Q HN 0.475 nan 8.270 nan 0.000 0.416 182 I N 4.674 125.328 120.570 0.140 0.000 2.436 182 I HA 0.457 4.625 4.170 -0.003 0.000 0.289 182 I C -0.934 175.270 176.117 0.146 0.000 1.010 182 I CA -1.168 60.198 61.300 0.109 0.000 1.098 182 I CB 1.903 39.959 38.000 0.094 0.000 1.266 182 I HN 0.295 nan 8.210 nan 0.000 0.434 183 V N 6.667 126.667 119.914 0.143 0.000 2.656 183 V HA 0.495 4.613 4.120 -0.003 0.000 0.307 183 V C -0.114 176.038 176.094 0.097 0.000 1.051 183 V CA -0.685 61.692 62.300 0.128 0.000 0.893 183 V CB 2.197 34.096 31.823 0.127 0.000 0.999 183 V HN 0.484 nan 8.190 nan 0.000 0.426 184 L N 4.515 125.809 121.223 0.119 0.000 2.325 184 L HA 0.600 4.938 4.340 -0.003 0.000 0.279 184 L C -1.026 175.897 176.870 0.089 0.000 1.054 184 L CA -0.660 54.279 54.840 0.166 0.000 0.804 184 L CB 1.514 43.728 42.059 0.259 0.000 1.200 184 L HN 0.359 nan 8.230 nan 0.000 0.436 185 L N 1.876 123.150 121.223 0.085 0.000 2.341 185 L HA 0.416 4.754 4.340 -0.003 0.000 0.278 185 L C 0.465 177.485 176.870 0.251 0.000 1.005 185 L CA -0.195 54.611 54.840 -0.058 0.000 0.818 185 L CB 1.972 43.673 42.059 -0.595 0.000 1.259 185 L HN 0.638 nan 8.230 nan 0.000 0.418 186 T N 1.324 116.040 114.554 0.269 0.000 2.918 186 T HA 0.460 4.808 4.350 -0.003 0.000 0.302 186 T C -2.466 172.538 174.700 0.507 0.000 1.045 186 T CA -1.570 60.750 62.100 0.367 0.000 1.114 186 T CB 0.617 69.647 68.868 0.271 0.000 0.965 186 T HN 0.258 nan 8.240 nan 0.000 0.540 187 P HA 0.170 nan 4.420 nan 0.000 0.267 187 P C -0.192 177.299 177.300 0.318 0.000 1.200 187 P CA -0.288 63.055 63.100 0.406 0.000 0.772 187 P CB 0.359 32.212 31.700 0.256 0.000 0.855 188 L N 2.577 123.994 121.223 0.324 0.000 2.439 188 L HA 0.215 4.553 4.340 -0.003 0.000 0.261 188 L C 1.385 178.337 176.870 0.137 0.000 1.153 188 L CA -0.621 54.373 54.840 0.257 0.000 0.808 188 L CB 0.028 42.277 42.059 0.317 0.000 1.126 188 L HN 0.449 nan 8.230 nan 0.000 0.460 189 H N 2.112 121.253 119.070 0.118 0.000 2.852 189 H HA 0.205 4.759 4.556 -0.003 0.000 0.362 189 H C -0.369 174.972 175.328 0.022 0.000 1.122 189 H CA 0.368 56.440 56.048 0.040 0.000 1.419 189 H CB 0.718 30.487 29.762 0.013 0.000 1.401 189 H HN 0.502 nan 8.280 nan 0.000 0.609 190 R N 0.434 120.961 120.500 0.045 0.000 2.707 190 R HA 0.574 4.912 4.340 -0.003 0.000 0.272 190 R C -1.061 175.205 176.300 -0.056 0.000 1.011 190 R CA -0.891 55.193 56.100 -0.026 0.000 0.893 190 R CB 1.833 32.143 30.300 0.015 0.000 1.233 190 R HN 0.467 nan 8.270 nan 0.000 0.464 191 S N 0.729 116.362 115.700 -0.111 0.000 2.855 191 S HA 0.561 5.029 4.470 -0.003 0.000 0.308 191 S C -0.695 173.892 174.600 -0.021 0.000 1.077 191 S CA -0.916 57.245 58.200 -0.065 0.000 0.896 191 S CB 0.565 63.683 63.200 -0.136 0.000 1.339 191 S HN 0.557 nan 8.310 nan 0.000 0.602 192 L N 1.371 122.585 121.223 -0.015 0.000 2.506 192 L HA 0.668 5.006 4.340 -0.003 0.000 0.281 192 L C -0.301 176.531 176.870 -0.064 0.000 1.228 192 L CA 0.201 55.027 54.840 -0.022 0.000 0.850 192 L CB -0.359 41.691 42.059 -0.016 0.000 1.110 192 L HN 0.541 nan 8.230 nan 0.000 0.496 193 A N 3.111 125.857 122.820 -0.123 0.000 2.442 193 A HA 0.651 4.969 4.320 -0.003 0.000 0.284 193 A C -0.976 176.301 177.584 -0.512 0.000 1.058 193 A CA -0.658 51.187 52.037 -0.320 0.000 0.738 193 A CB 0.574 19.460 19.000 -0.189 0.000 1.242 193 A HN 0.900 nan 8.150 nan 0.000 0.421 194 N N 1.639 119.976 118.700 -0.605 0.000 2.531 194 N HA 0.535 5.273 4.740 -0.003 0.000 0.268 194 N C -1.610 173.631 175.510 -0.448 0.000 1.023 194 N CA -0.303 52.507 53.050 -0.400 0.000 0.896 194 N CB 1.154 39.566 38.487 -0.125 0.000 1.233 194 N HN 0.475 nan 8.380 nan 0.000 0.512 195 F N 1.661 121.684 119.950 0.121 0.000 2.739 195 F HA 0.503 5.028 4.527 -0.003 0.000 0.345 195 F C 1.042 176.854 175.800 0.020 0.000 1.373 195 F CA -0.770 57.277 58.000 0.079 0.000 1.160 195 F CB 0.613 39.675 39.000 0.103 0.000 1.137 195 F HN 0.574 nan 8.300 nan 0.000 0.524 196 G N 0.020 108.878 108.800 0.096 0.000 2.555 196 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.686 196 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.686 196 G C 0.065 174.985 174.900 0.033 0.000 1.275 196 G CA -0.796 44.337 45.100 0.056 0.000 0.871 196 G HN 0.115 nan 8.290 nan 0.000 0.603 197 D N -0.053 120.358 120.400 0.018 0.000 2.351 197 D HA -0.042 4.596 4.640 -0.003 0.000 0.216 197 D C 1.907 178.213 176.300 0.009 0.000 0.968 197 D CA 1.194 55.198 54.000 0.007 0.000 0.899 197 D CB 0.171 40.972 40.800 0.002 0.000 0.907 197 D HN 0.520 nan 8.370 nan 0.000 0.514 198 K N -0.120 120.294 120.400 0.023 0.000 2.387 198 K HA 0.083 4.401 4.320 -0.003 0.000 0.203 198 K C 0.322 176.945 176.600 0.038 0.000 1.030 198 K CA -0.192 56.108 56.287 0.022 0.000 1.099 198 K CB 0.763 33.275 32.500 0.019 0.000 0.863 198 K HN -0.150 nan 8.250 nan 0.000 0.529 199 N N 1.129 119.865 118.700 0.061 0.000 2.675 199 N HA 0.127 4.865 4.740 -0.003 0.000 0.254 199 N C -1.945 173.601 175.510 0.059 0.000 1.224 199 N CA -0.194 52.919 53.050 0.104 0.000 0.777 199 N CB 1.243 39.863 38.487 0.222 0.000 1.256 199 N HN -0.250 nan 8.380 nan 0.000 0.531 200 V N 3.125 123.040 119.914 0.002 0.000 2.443 200 V HA 0.438 4.556 4.120 -0.003 0.000 0.293 200 V C -0.507 175.550 176.094 -0.063 0.000 1.021 200 V CA -0.669 61.599 62.300 -0.054 0.000 0.848 200 V CB 1.763 33.551 31.823 -0.060 0.000 0.998 200 V HN 0.396 nan 8.190 nan 0.000 0.424 201 Q N 5.796 125.552 119.800 -0.073 0.000 2.357 201 Q HA 0.430 4.768 4.340 -0.003 0.000 0.266 201 Q C -2.678 173.291 176.000 -0.053 0.000 1.021 201 Q CA -1.820 53.953 55.803 -0.050 0.000 0.784 201 Q CB 2.431 31.175 28.738 0.009 0.000 1.243 201 Q HN 0.455 nan 8.270 nan 0.000 0.465 202 P HA -0.084 nan 4.420 nan 0.000 0.270 202 P C -0.718 176.643 177.300 0.103 0.000 1.223 202 P CA -0.237 62.795 63.100 -0.113 0.000 0.785 202 P CB 0.519 31.969 31.700 -0.416 0.000 0.923 203 D N -0.165 120.361 120.400 0.209 0.000 2.369 203 D HA -0.066 4.572 4.640 -0.003 0.000 0.241 203 D C 0.836 177.320 176.300 0.306 0.000 1.271 203 D CA -0.271 53.858 54.000 0.216 0.000 0.942 203 D CB -0.007 40.891 40.800 0.164 0.000 1.129 203 D HN 0.526 nan 8.370 nan 0.000 0.476 204 E N -0.923 119.383 120.200 0.176 0.000 2.533 204 E HA -0.134 4.214 4.350 -0.003 0.000 0.201 204 E C 0.863 177.571 176.600 0.179 0.000 1.097 204 E CA 0.558 57.046 56.400 0.147 0.000 0.887 204 E CB -0.411 29.288 29.700 -0.001 0.000 0.855 204 E HN 0.405 nan 8.360 nan 0.000 0.540 205 S N -0.601 115.186 115.700 0.145 0.000 2.562 205 S HA -0.008 4.460 4.470 -0.003 0.000 0.221 205 S C 0.053 174.699 174.600 0.076 0.000 0.975 205 S CA -0.359 57.847 58.200 0.010 0.000 0.918 205 S CB -0.381 62.719 63.200 -0.167 0.000 0.772 205 S HN 0.281 nan 8.310 nan 0.000 0.531 206 Y N 2.108 122.565 120.300 0.263 0.000 2.420 206 Y HA 0.505 5.053 4.550 -0.003 0.000 0.334 206 Y C 0.786 176.809 175.900 0.204 0.000 1.094 206 Y CA -1.133 57.098 58.100 0.218 0.000 1.126 206 Y CB 0.923 39.456 38.460 0.122 0.000 1.217 206 Y HN 0.100 nan 8.280 nan 0.000 0.462 207 Q N 1.910 121.762 119.800 0.087 0.000 2.382 207 Q HA 0.144 4.482 4.340 -0.003 0.000 0.229 207 Q C -0.161 175.858 176.000 0.031 0.000 1.006 207 Q CA -0.779 54.938 55.803 -0.143 0.000 0.916 207 Q CB 0.672 29.162 28.738 -0.414 0.000 1.235 207 Q HN 0.727 nan 8.270 nan 0.000 0.512 208 N N -0.806 117.879 118.700 -0.024 0.000 2.452 208 N HA 0.093 4.831 4.740 -0.003 0.000 0.296 208 N C 0.981 176.413 175.510 -0.129 0.000 1.304 208 N CA 0.039 52.963 53.050 -0.211 0.000 0.956 208 N CB -0.512 37.679 38.487 -0.493 0.000 1.106 208 N HN 0.583 nan 8.380 nan 0.000 0.555 209 G N -1.531 107.181 108.800 -0.147 0.000 2.509 209 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.218 209 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.218 209 G C 0.871 175.736 174.900 -0.058 0.000 1.124 209 G CA 0.985 46.030 45.100 -0.091 0.000 0.776 209 G HN 0.841 nan 8.290 nan 0.000 0.547 210 C N -1.465 117.808 119.300 -0.044 0.000 2.563 210 C HA 0.665 5.123 4.460 -0.003 0.000 0.307 210 C C 1.653 176.632 174.990 -0.019 0.000 1.371 210 C CA -0.718 58.290 59.018 -0.017 0.000 1.772 210 C CB -0.948 26.798 27.740 0.009 0.000 2.283 210 C HN 0.985 nan 8.230 nan 0.000 0.570 211 G N 1.098 109.872 108.800 -0.043 0.000 2.246 211 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.273 211 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.273 211 G C -0.427 174.419 174.900 -0.090 0.000 1.055 211 G CA 0.374 45.430 45.100 -0.074 0.000 0.851 211 G HN 0.696 nan 8.290 nan 0.000 0.500 212 E N -1.084 119.093 120.200 -0.038 0.000 2.288 212 E HA 0.550 4.898 4.350 -0.003 0.000 0.268 212 E C -0.437 176.248 176.600 0.141 0.000 0.885 212 E CA -0.812 55.612 56.400 0.041 0.000 0.767 212 E CB 1.499 31.290 29.700 0.152 0.000 1.220 212 E HN 0.279 nan 8.360 nan 0.000 0.427 213 Y N 0.677 121.119 120.300 0.235 0.000 2.374 213 Y HA 0.080 4.628 4.550 -0.003 0.000 0.322 213 Y C 1.774 177.782 175.900 0.180 0.000 1.275 213 Y CA -0.518 57.712 58.100 0.217 0.000 1.307 213 Y CB 0.664 39.174 38.460 0.083 0.000 1.282 213 Y HN 0.503 nan 8.280 nan 0.000 0.509 214 I N 1.279 121.825 120.570 -0.039 0.000 2.423 214 I HA -0.284 3.884 4.170 -0.003 0.000 0.254 214 I C 1.326 177.464 176.117 0.035 0.000 1.151 214 I CA 1.541 62.632 61.300 -0.349 0.000 1.421 214 I CB -0.594 36.992 38.000 -0.690 0.000 1.079 214 I HN 0.677 nan 8.210 nan 0.000 0.431 215 D N 1.274 121.705 120.400 0.052 0.000 2.133 215 D HA -0.268 4.370 4.640 -0.003 0.000 0.192 215 D C 2.312 178.647 176.300 0.057 0.000 1.001 215 D CA 1.895 55.922 54.000 0.044 0.000 0.844 215 D CB -0.653 40.177 40.800 0.049 0.000 0.944 215 D HN 0.507 nan 8.370 nan 0.000 0.447 216 A N -0.159 122.680 122.820 0.031 0.000 1.948 216 A HA -0.232 4.086 4.320 -0.003 0.000 0.220 216 A C 1.960 179.388 177.584 -0.260 0.000 1.177 216 A CA 1.388 53.334 52.037 -0.153 0.000 0.636 216 A CB -1.085 17.719 19.000 -0.327 0.000 0.815 216 A HN 0.359 nan 8.150 nan 0.000 0.449 217 Y N -1.035 119.234 120.300 -0.051 0.000 2.395 217 Y HA -0.023 4.525 4.550 -0.003 0.000 0.293 217 Y C 2.434 178.434 175.900 0.167 0.000 1.123 217 Y CA 0.920 58.946 58.100 -0.124 0.000 1.227 217 Y CB -0.311 37.936 38.460 -0.355 0.000 1.012 217 Y HN 0.102 nan 8.280 nan 0.000 0.552 218 V N -0.278 119.768 119.914 0.219 0.000 2.302 218 V HA -0.222 3.896 4.120 -0.003 0.000 0.243 218 V C 2.186 178.398 176.094 0.197 0.000 1.036 218 V CA 1.508 63.929 62.300 0.203 0.000 1.020 218 V CB -0.466 31.418 31.823 0.102 0.000 0.657 218 V HN 0.308 nan 8.190 nan 0.000 0.453 219 Q N 0.081 119.970 119.800 0.149 0.000 2.170 219 Q HA -0.122 4.216 4.340 -0.003 0.000 0.203 219 Q C 2.378 178.505 176.000 0.212 0.000 0.976 219 Q CA 1.792 57.685 55.803 0.150 0.000 0.858 219 Q CB -0.769 28.035 28.738 0.111 0.000 0.907 219 Q HN 0.644 nan 8.270 nan 0.000 0.433 220 A N 0.986 123.958 122.820 0.253 0.000 1.902 220 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 220 A C 2.049 179.850 177.584 0.360 0.000 1.181 220 A CA 1.100 53.361 52.037 0.373 0.000 0.623 220 A CB -0.406 18.774 19.000 0.299 0.000 0.818 220 A HN 0.243 nan 8.150 nan 0.000 0.443 221 I N 0.034 120.762 120.570 0.263 0.000 2.252 221 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 221 I C 2.222 178.444 176.117 0.175 0.000 1.102 221 I CA 1.559 62.975 61.300 0.194 0.000 1.385 221 I CB -1.207 36.956 38.000 0.273 0.000 1.064 221 I HN 0.385 nan 8.210 nan 0.000 0.414 222 K N 0.755 121.261 120.400 0.175 0.000 2.057 222 K HA -0.196 4.122 4.320 -0.003 0.000 0.207 222 K C 1.944 178.600 176.600 0.094 0.000 1.049 222 K CA 1.418 57.784 56.287 0.131 0.000 0.931 222 K CB -0.172 32.402 32.500 0.123 0.000 0.714 222 K HN 0.372 nan 8.250 nan 0.000 0.440 223 E N 0.575 120.841 120.200 0.110 0.000 2.204 223 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 223 E C 1.922 178.434 176.600 -0.146 0.000 0.990 223 E CA 0.847 57.258 56.400 0.019 0.000 0.821 223 E CB -0.067 29.713 29.700 0.132 0.000 0.750 223 E HN 0.336 nan 8.360 nan 0.000 0.477 224 A N 1.060 123.829 122.820 -0.085 0.000 2.019 224 A HA -0.101 4.216 4.320 -0.003 0.000 0.219 224 A C 2.313 179.907 177.584 0.017 0.000 1.164 224 A CA 1.478 53.457 52.037 -0.097 0.000 0.644 224 A CB -1.062 17.967 19.000 0.047 0.000 0.805 224 A HN 0.372 nan 8.150 nan 0.000 0.449 225 G N 0.277 109.096 108.800 0.032 0.000 2.514 225 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.217 225 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.217 225 G C 1.438 176.353 174.900 0.024 0.000 1.198 225 G CA 1.368 46.501 45.100 0.055 0.000 0.780 225 G HN 0.691 nan 8.290 nan 0.000 0.565 226 N N -0.138 118.544 118.700 -0.031 0.000 2.250 226 N HA 0.101 4.839 4.740 -0.003 0.000 0.181 226 N C 2.230 177.666 175.510 -0.124 0.000 1.017 226 N CA 0.366 53.381 53.050 -0.059 0.000 0.866 226 N CB -0.040 38.409 38.487 -0.064 0.000 0.985 226 N HN 0.307 nan 8.380 nan 0.000 0.429 227 I N -0.746 119.689 120.570 -0.225 0.000 2.226 227 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 227 I C 1.091 176.932 176.117 -0.461 0.000 1.100 227 I CA 1.388 62.450 61.300 -0.396 0.000 1.374 227 I CB -0.086 37.478 38.000 -0.727 0.000 1.057 227 I HN 0.307 nan 8.210 nan 0.000 0.413 228 W N 0.170 121.387 121.300 -0.138 0.000 3.177 228 W HA 0.350 5.009 4.660 -0.003 0.000 0.309 228 W C 1.161 177.667 176.519 -0.022 0.000 1.224 228 W CA 0.494 57.802 57.345 -0.062 0.000 1.718 228 W CB 0.418 29.845 29.460 -0.056 0.000 1.078 228 W HN 0.136 nan 8.180 nan 0.000 0.618 229 G N 2.650 111.531 108.800 0.135 0.000 2.473 229 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.289 229 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.289 229 G C -0.730 174.250 174.900 0.132 0.000 1.084 229 G CA -0.011 45.149 45.100 0.100 0.000 1.215 229 G HN 0.294 nan 8.290 nan 0.000 0.527 230 I N 1.227 121.875 120.570 0.130 0.000 2.722 230 I HA 0.548 4.716 4.170 -0.003 0.000 0.292 230 I C -2.250 173.937 176.117 0.118 0.000 1.267 230 I CA -2.662 58.718 61.300 0.133 0.000 1.036 230 I CB 2.685 40.780 38.000 0.158 0.000 1.281 230 I HN 0.079 nan 8.210 nan 0.000 0.423 231 P HA 0.195 nan 4.420 nan 0.000 0.271 231 P C -1.297 176.067 177.300 0.107 0.000 1.218 231 P CA -0.118 63.049 63.100 0.111 0.000 0.780 231 P CB 1.478 33.255 31.700 0.128 0.000 0.901 232 V N 4.213 124.183 119.914 0.092 0.000 2.638 232 V HA 0.288 4.406 4.120 -0.003 0.000 0.306 232 V C 0.148 176.282 176.094 0.066 0.000 1.052 232 V CA -0.700 61.654 62.300 0.090 0.000 0.885 232 V CB 2.110 33.997 31.823 0.107 0.000 0.999 232 V HN 0.410 nan 8.190 nan 0.000 0.424 233 I N 3.266 123.855 120.570 0.033 0.000 2.312 233 I HA 0.265 4.433 4.170 -0.003 0.000 0.290 233 I C 0.294 176.456 176.117 0.075 0.000 1.008 233 I CA -0.155 61.154 61.300 0.014 0.000 1.226 233 I CB 1.320 39.254 38.000 -0.109 0.000 1.371 233 I HN 0.640 nan 8.210 nan 0.000 0.468 234 D N 5.947 126.418 120.400 0.118 0.000 2.671 234 D HA -0.032 4.606 4.640 -0.003 0.000 0.228 234 D C 1.201 177.636 176.300 0.224 0.000 1.102 234 D CA -0.037 54.058 54.000 0.158 0.000 1.044 234 D CB -0.097 40.778 40.800 0.125 0.000 1.113 234 D HN 0.276 nan 8.370 nan 0.000 0.480 235 F N 2.035 121.990 119.950 0.009 0.000 2.154 235 F HA -0.210 4.315 4.527 -0.003 0.000 0.301 235 F C 2.164 178.001 175.800 0.062 0.000 1.087 235 F CA 1.037 59.022 58.000 -0.025 0.000 1.274 235 F CB -0.455 38.458 39.000 -0.145 0.000 1.009 235 F HN 0.418 nan 8.300 nan 0.000 0.485 236 N N 0.257 119.108 118.700 0.252 0.000 2.132 236 N HA -0.220 4.518 4.740 -0.003 0.000 0.191 236 N C 1.701 177.330 175.510 0.198 0.000 1.015 236 N CA 1.722 54.888 53.050 0.192 0.000 0.864 236 N CB -0.052 38.511 38.487 0.127 0.000 1.006 236 N HN 0.369 nan 8.380 nan 0.000 0.430 237 A N 0.556 123.463 122.820 0.145 0.000 1.909 237 A HA 0.069 4.387 4.320 -0.003 0.000 0.209 237 A C 2.356 179.962 177.584 0.037 0.000 1.247 237 A CA 0.935 53.034 52.037 0.104 0.000 0.660 237 A CB -0.845 18.213 19.000 0.097 0.000 0.910 237 A HN 0.210 nan 8.150 nan 0.000 0.465 238 V N -0.552 119.387 119.914 0.041 0.000 2.720 238 V HA -0.177 3.941 4.120 -0.003 0.000 0.256 238 V C 2.290 178.333 176.094 -0.085 0.000 1.082 238 V CA 2.560 64.864 62.300 0.006 0.000 1.101 238 V CB -2.125 29.738 31.823 0.067 0.000 0.693 238 V HN 0.665 nan 8.190 nan 0.000 0.479 239 T N -2.117 112.314 114.554 -0.205 0.000 2.995 239 T HA 0.311 4.659 4.350 -0.003 0.000 0.269 239 T C 1.407 175.963 174.700 -0.241 0.000 1.091 239 T CA 0.934 62.823 62.100 -0.351 0.000 1.128 239 T CB -0.923 67.587 68.868 -0.597 0.000 0.891 239 T HN 1.873 nan 8.240 nan 0.000 0.492 246 E N 1.650 121.828 120.200 -0.036 0.000 2.171 246 E HA -0.272 4.076 4.350 -0.003 0.000 0.197 246 E C 1.333 177.924 176.600 -0.015 0.000 0.997 246 E CA 1.822 58.205 56.400 -0.030 0.000 0.810 246 E CB 0.320 30.003 29.700 -0.028 0.000 0.738 246 E HN 0.803 nan 8.360 nan 0.000 0.467 247 E N 0.664 120.857 120.200 -0.012 0.000 2.265 247 E HA -0.138 4.210 4.350 -0.003 0.000 0.196 247 E C 1.420 178.022 176.600 0.003 0.000 0.996 247 E CA 0.780 57.173 56.400 -0.012 0.000 0.832 247 E CB 0.042 29.735 29.700 -0.012 0.000 0.756 247 E HN 0.274 nan 8.360 nan 0.000 0.491 248 Q N -0.303 119.527 119.800 0.051 0.000 2.320 248 Q HA 0.130 4.468 4.340 -0.003 0.000 0.201 248 Q C 1.169 177.312 176.000 0.237 0.000 0.910 248 Q CA -0.020 55.877 55.803 0.157 0.000 0.946 248 Q CB 0.306 29.185 28.738 0.234 0.000 1.062 248 Q HN 0.335 nan 8.270 nan 0.000 0.503 249 L N 1.049 122.346 121.223 0.123 0.000 2.622 249 L HA -0.065 4.273 4.340 -0.003 0.000 0.233 249 L C 2.081 179.035 176.870 0.140 0.000 1.156 249 L CA 0.373 55.322 54.840 0.181 0.000 0.866 249 L CB -0.391 41.696 42.059 0.046 0.000 0.980 249 L HN 0.358 nan 8.230 nan 0.000 0.448 250 I N -4.440 116.116 120.570 -0.024 0.000 2.756 250 I HA -0.237 3.931 4.170 -0.003 0.000 0.262 250 I C 1.483 177.462 176.117 -0.230 0.000 1.225 250 I CA 1.386 62.569 61.300 -0.194 0.000 1.472 250 I CB -0.485 37.290 38.000 -0.375 0.000 1.094 250 I HN 0.093 nan 8.210 nan 0.000 0.454 251 Y N 0.414 120.765 120.300 0.086 0.000 2.457 251 Y HA 0.394 4.942 4.550 -0.003 0.000 0.263 251 Y C 0.132 175.808 175.900 -0.375 0.000 1.164 251 Y CA -0.599 57.434 58.100 -0.112 0.000 1.274 251 Y CB -0.129 38.235 38.460 -0.160 0.000 1.097 251 Y HN 0.024 nan 8.280 nan 0.000 0.523 252 F N -3.058 116.974 119.950 0.136 0.000 2.579 252 F HA 0.256 4.781 4.527 -0.004 0.000 0.324 252 F C 0.904 176.755 175.800 0.086 0.000 1.058 252 F CA -1.802 56.280 58.000 0.138 0.000 0.944 252 F CB 0.515 39.583 39.000 0.113 0.000 1.245 252 F HN -0.247 nan 8.300 nan 0.000 0.477 253 Y N 0.595 120.973 120.300 0.131 0.000 2.053 253 Y HA -0.186 4.362 4.550 -0.003 0.000 0.277 253 Y C 0.773 176.588 175.900 -0.141 0.000 1.159 253 Y CA 2.123 60.189 58.100 -0.057 0.000 1.125 253 Y CB 0.125 38.501 38.460 -0.140 0.000 0.969 253 Y HN 0.432 nan 8.280 nan 0.000 0.492 254 D N -1.860 118.433 120.400 -0.179 0.000 2.763 254 D HA 0.300 4.938 4.640 -0.003 0.000 0.235 254 D C 0.378 176.545 176.300 -0.222 0.000 1.334 254 D CA 0.452 54.238 54.000 -0.357 0.000 0.950 254 D CB 1.893 42.258 40.800 -0.725 0.000 1.433 254 D HN 0.271 nan 8.370 nan 0.000 0.580 255 A N 2.864 125.609 122.820 -0.125 0.000 1.978 255 A HA -0.065 4.253 4.320 -0.003 0.000 0.220 255 A C 1.880 179.432 177.584 -0.054 0.000 1.170 255 A CA 2.122 54.118 52.037 -0.068 0.000 0.636 255 A CB -0.400 18.572 19.000 -0.047 0.000 0.810 255 A HN 0.608 nan 8.150 nan 0.000 0.448 256 G N -1.465 107.308 108.800 -0.044 0.000 2.403 256 G HA2 0.002 3.960 3.960 -0.003 0.000 0.216 256 G HA3 0.002 3.960 3.960 -0.003 0.000 0.216 256 G C 1.172 176.140 174.900 0.112 0.000 1.154 256 G CA 1.423 46.553 45.100 0.050 0.000 0.784 256 G HN 0.974 nan 8.290 nan 0.000 0.538 257 Y N -2.560 117.764 120.300 0.039 0.000 2.590 257 Y HA 0.465 5.013 4.550 -0.003 0.000 0.263 257 Y C -0.688 175.213 175.900 0.001 0.000 1.069 257 Y CA -0.609 57.492 58.100 0.002 0.000 1.242 257 Y CB 0.554 39.031 38.460 0.030 0.000 1.357 257 Y HN -0.004 nan 8.280 nan 0.000 0.556 258 D N 1.678 121.892 120.400 -0.309 0.000 2.346 258 D HA 0.334 4.972 4.640 -0.003 0.000 0.255 258 D C -0.365 175.992 176.300 0.095 0.000 1.276 258 D CA -0.233 53.778 54.000 0.019 0.000 0.941 258 D CB 0.836 41.811 40.800 0.292 0.000 1.199 258 D HN 0.401 nan 8.370 nan 0.000 0.537 259 R N 2.489 123.017 120.500 0.047 0.000 2.633 259 R HA 0.183 4.521 4.340 -0.003 0.000 0.348 259 R C 0.929 177.210 176.300 -0.032 0.000 1.100 259 R CA -0.180 55.907 56.100 -0.022 0.000 1.068 259 R CB 0.880 31.099 30.300 -0.135 0.000 1.351 259 R HN 0.256 nan 8.270 nan 0.000 0.575 260 L N -1.026 120.290 121.223 0.155 0.000 2.515 260 L HA 0.253 4.591 4.340 -0.003 0.000 0.202 260 L C 0.016 177.031 176.870 0.242 0.000 1.056 260 L CA 1.003 55.902 54.840 0.099 0.000 0.847 260 L CB 0.325 42.333 42.059 -0.086 0.000 1.131 260 L HN 0.062 nan 8.230 nan 0.000 0.484 261 H N 1.241 120.600 119.070 0.481 0.000 2.620 261 H HA 0.363 4.917 4.556 -0.003 0.000 0.313 261 H C -2.297 173.202 175.328 0.285 0.000 1.075 261 H CA -2.065 54.201 56.048 0.364 0.000 1.397 261 H CB 0.335 30.298 29.762 0.336 0.000 1.446 261 H HN 0.126 nan 8.280 nan 0.000 0.493 262 P HA -0.039 nan 4.420 nan 0.000 0.272 262 P C -0.430 176.891 177.300 0.036 0.000 1.223 262 P CA -0.239 62.719 63.100 -0.237 0.000 0.784 262 P CB 0.740 32.284 31.700 -0.259 0.000 0.923 263 D N -0.151 120.263 120.400 0.024 0.000 2.506 263 D HA 0.117 4.755 4.640 -0.003 0.000 0.272 263 D C 0.976 177.336 176.300 0.099 0.000 1.214 263 D CA -0.349 53.736 54.000 0.141 0.000 1.067 263 D CB -0.911 39.960 40.800 0.118 0.000 1.117 263 D HN 0.138 nan 8.370 nan 0.000 0.578 264 T N -0.947 113.679 114.554 0.119 0.000 2.699 264 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 264 T C 1.578 176.362 174.700 0.140 0.000 1.036 264 T CA 1.941 64.129 62.100 0.147 0.000 1.147 264 T CB -0.291 68.664 68.868 0.144 0.000 0.862 264 T HN 0.486 nan 8.240 nan 0.000 0.446 265 K N 0.383 120.846 120.400 0.104 0.000 2.063 265 K HA -0.098 4.220 4.320 -0.003 0.000 0.208 265 K C 2.514 179.230 176.600 0.194 0.000 1.048 265 K CA 1.491 57.848 56.287 0.118 0.000 0.928 265 K CB -0.517 32.021 32.500 0.062 0.000 0.713 265 K HN 0.381 nan 8.250 nan 0.000 0.442 266 G N 0.441 109.345 108.800 0.173 0.000 2.408 266 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 266 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 266 G C 1.375 176.223 174.900 -0.087 0.000 1.150 266 G CA 0.206 45.310 45.100 0.007 0.000 0.776 266 G HN 0.265 nan 8.290 nan 0.000 0.542 267 Q N 0.140 119.946 119.800 0.009 0.000 2.124 267 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 267 Q C 2.316 178.298 176.000 -0.031 0.000 0.977 267 Q CA 1.493 57.346 55.803 0.084 0.000 0.850 267 Q CB -0.242 28.607 28.738 0.185 0.000 0.901 267 Q HN 0.744 nan 8.270 nan 0.000 0.429 268 E N 0.520 120.571 120.200 -0.248 0.000 2.150 268 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 268 E C 1.075 177.544 176.600 -0.217 0.000 0.985 268 E CA 0.100 56.086 56.400 -0.690 0.000 0.814 268 E CB 0.219 29.446 29.700 -0.788 0.000 0.752 268 E HN 0.090 nan 8.360 nan 0.000 0.466 272 R N 1.033 121.773 120.500 0.401 0.000 2.096 272 R HA -0.009 4.329 4.340 -0.003 0.000 0.235 272 R C 1.950 178.418 176.300 0.280 0.000 1.127 272 R CA 2.683 58.967 56.100 0.306 0.000 0.968 272 R CB -0.896 29.463 30.300 0.099 0.000 0.861 272 R HN 0.549 nan 8.270 nan 0.000 0.440 273 T N 0.874 115.539 114.554 0.185 0.000 2.708 273 T HA -0.024 4.324 4.350 -0.003 0.000 0.266 273 T C 0.950 175.793 174.700 0.239 0.000 1.037 273 T CA 0.744 62.950 62.100 0.177 0.000 1.146 273 T CB -0.130 68.780 68.868 0.069 0.000 0.865 273 T HN 0.064 nan 8.240 nan 0.000 0.435 277 Q N 0.943 120.810 119.800 0.112 0.000 2.172 277 Q HA 0.076 4.414 4.340 -0.003 0.000 0.200 277 Q C 1.833 177.806 176.000 -0.045 0.000 0.964 277 Q CA 1.150 56.979 55.803 0.042 0.000 0.855 277 Q CB 0.219 28.982 28.738 0.041 0.000 0.918 277 Q HN 0.536 nan 8.270 nan 0.000 0.444 278 L N 0.369 121.502 121.223 -0.149 0.000 2.478 278 L HA -0.097 4.241 4.340 -0.003 0.000 0.223 278 L C 2.095 178.879 176.870 -0.143 0.000 1.140 278 L CA -0.063 54.584 54.840 -0.321 0.000 0.842 278 L CB -0.269 41.260 42.059 -0.883 0.000 0.953 278 L HN 0.154 nan 8.230 nan 0.000 0.452 279 L N 0.571 121.697 121.223 -0.163 0.000 2.187 279 L HA -0.141 4.197 4.340 -0.003 0.000 0.213 279 L C 2.409 179.240 176.870 -0.066 0.000 1.100 279 L CA 1.753 56.429 54.840 -0.274 0.000 0.765 279 L CB -0.496 41.432 42.059 -0.218 0.000 0.904 279 L HN 0.171 nan 8.230 nan 0.000 0.437 280 A N -1.400 121.425 122.820 0.010 0.000 2.238 280 A HA 0.236 4.554 4.320 -0.003 0.000 0.208 280 A C 0.699 178.349 177.584 0.111 0.000 1.177 280 A CA 0.148 52.217 52.037 0.053 0.000 0.804 280 A CB -0.458 18.573 19.000 0.052 0.000 0.823 280 A HN 0.312 nan 8.150 nan 0.000 0.482 281 L N 1.298 122.640 121.223 0.198 0.000 2.381 281 L HA 0.391 4.729 4.340 -0.003 0.000 0.274 281 L C -2.518 174.530 176.870 0.296 0.000 0.988 281 L CA -2.296 52.713 54.840 0.281 0.000 0.824 281 L CB 2.607 44.894 42.059 0.381 0.000 1.263 281 L HN 0.011 nan 8.230 nan 0.000 0.410 282 P HA 0.183 nan 4.420 nan 0.000 0.276 282 P C -0.034 176.956 177.300 -0.517 0.000 1.252 282 P CA -0.357 62.650 63.100 -0.155 0.000 0.802 282 P CB 2.456 34.087 31.700 -0.115 0.000 1.035 283 V N 0.095 119.563 119.914 -0.742 0.000 2.948 283 V HA 0.193 4.311 4.120 -0.003 0.000 0.234 283 V C 1.130 176.652 176.094 -0.954 0.000 1.205 283 V CA 0.970 62.696 62.300 -0.958 0.000 1.234 283 V CB -0.611 30.627 31.823 -0.975 0.000 1.020 283 V HN 0.635 nan 8.190 nan 0.000 0.491 284 A N 0.745 123.184 122.820 -0.635 0.000 2.310 284 A HA 0.629 4.947 4.320 -0.003 0.000 0.300 284 A C -0.523 176.807 177.584 -0.424 0.000 1.269 284 A CA -0.128 51.642 52.037 -0.445 0.000 0.909 284 A CB -0.439 18.423 19.000 -0.230 0.000 1.144 284 A HN 0.229 nan 8.150 nan 0.000 0.540 285 F N 0.000 119.915 119.950 -0.059 0.000 2.286 285 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 285 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 285 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 285 F HN 0.000 nan 8.300 nan 0.000 0.574