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 1eld_1_E DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.126 176.094 0.054 0.000 1.182 16 V CA 0.000 62.331 62.300 0.052 0.000 1.235 16 V CB 0.000 31.841 31.823 0.031 0.000 1.184 17 V N 3.137 123.084 119.914 0.055 0.000 2.509 17 V HA 0.714 4.833 4.120 -0.000 0.000 0.284 17 V C 1.308 177.434 176.094 0.054 0.000 1.047 17 V CA 0.872 63.203 62.300 0.052 0.000 0.952 17 V CB 1.225 33.077 31.823 0.048 0.000 0.988 17 V HN 1.656 nan 8.190 nan 0.000 0.469 18 G N 3.454 112.285 108.800 0.052 0.000 2.198 18 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.260 18 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.260 18 G C 0.478 175.420 174.900 0.070 0.000 1.025 18 G CA 0.150 45.284 45.100 0.057 0.000 0.769 18 G HN 1.322 nan 8.290 nan 0.000 0.507 19 G N -1.116 107.725 108.800 0.067 0.000 2.535 19 G HA2 0.858 4.818 3.960 -0.000 0.000 0.303 19 G HA3 0.858 4.818 3.960 -0.000 0.000 0.303 19 G C 0.233 175.180 174.900 0.078 0.000 1.237 19 G CA 0.532 45.679 45.100 0.079 0.000 0.986 19 G HN 1.308 nan 8.290 nan 0.000 0.494 20 T N -2.496 112.111 114.554 0.089 0.000 2.916 20 T HA 0.544 4.894 4.350 -0.000 0.000 0.292 20 T C -0.429 174.313 174.700 0.069 0.000 1.055 20 T CA -0.761 61.386 62.100 0.078 0.000 1.009 20 T CB 2.297 71.219 68.868 0.089 0.000 1.118 20 T HN 0.571 nan 8.240 nan 0.000 0.497 21 E N 0.633 120.871 120.200 0.063 0.000 2.344 21 E HA 0.453 4.803 4.350 -0.000 0.000 0.270 21 E C -0.013 176.644 176.600 0.096 0.000 1.021 21 E CA -0.700 55.742 56.400 0.071 0.000 0.887 21 E CB 0.567 30.316 29.700 0.082 0.000 0.997 21 E HN 0.855 nan 8.360 nan 0.000 0.429 22 A N 4.436 127.332 122.820 0.127 0.000 2.354 22 A HA 0.159 4.479 4.320 -0.000 0.000 0.269 22 A C -0.057 177.601 177.584 0.125 0.000 1.109 22 A CA -0.386 51.743 52.037 0.153 0.000 0.800 22 A CB 0.635 19.786 19.000 0.252 0.000 1.045 22 A HN 0.787 nan 8.150 nan 0.000 0.489 23 Q N -0.174 119.613 119.800 -0.022 0.000 2.474 23 Q HA 0.115 4.455 4.340 -0.000 0.000 0.256 23 Q C 1.382 177.284 176.000 -0.164 0.000 1.048 23 Q CA 0.075 55.812 55.803 -0.111 0.000 0.922 23 Q CB 0.566 29.208 28.738 -0.159 0.000 1.288 23 Q HN 0.772 nan 8.270 nan 0.000 0.484 24 R N 1.345 121.683 120.500 -0.270 0.000 2.193 24 R HA -0.158 4.181 4.340 -0.000 0.000 0.229 24 R C 0.321 176.615 176.300 -0.009 0.000 1.110 24 R CA 1.783 57.715 56.100 -0.280 0.000 0.988 24 R CB 0.144 30.293 30.300 -0.252 0.000 0.871 24 R HN 0.688 nan 8.270 nan 0.000 0.458 25 N N -1.657 116.996 118.700 -0.079 0.000 2.197 25 N HA 0.062 4.802 4.740 -0.000 0.000 0.228 25 N C 0.317 175.679 175.510 -0.246 0.000 1.212 25 N CA -0.206 52.773 53.050 -0.119 0.000 0.883 25 N CB 0.591 38.954 38.487 -0.206 0.000 1.107 25 N HN -0.109 nan 8.380 nan 0.000 0.519 26 S N -0.420 115.060 115.700 -0.368 0.000 2.387 26 S HA 0.043 4.513 4.470 -0.000 0.000 0.226 26 S C -0.316 173.722 174.600 -0.937 0.000 1.026 26 S CA 0.676 58.395 58.200 -0.801 0.000 0.972 26 S CB -0.183 62.319 63.200 -1.164 0.000 0.814 26 S HN 0.600 nan 8.310 nan 0.000 0.477 27 W N 1.682 122.871 121.300 -0.184 0.000 1.890 27 W HA 0.364 5.024 4.660 -0.000 0.000 0.293 27 W C -2.269 174.225 176.519 -0.041 0.000 0.895 27 W CA -1.441 55.784 57.345 -0.201 0.000 1.968 27 W CB 0.680 29.976 29.460 -0.274 0.000 2.198 27 W HN 0.056 nan 8.180 nan 0.000 0.401 28 P HA -0.107 nan 4.420 nan 0.000 0.237 28 P C 1.350 178.744 177.300 0.157 0.000 1.178 28 P CA 1.178 64.354 63.100 0.126 0.000 0.766 28 P CB 0.389 32.112 31.700 0.038 0.000 0.876 29 S N -1.890 113.927 115.700 0.195 0.000 2.548 29 S HA 0.013 4.482 4.470 -0.000 0.000 0.215 29 S C 1.092 175.812 174.600 0.199 0.000 0.976 29 S CA -0.270 58.040 58.200 0.184 0.000 0.908 29 S CB -0.686 62.628 63.200 0.190 0.000 0.781 29 S HN 0.012 nan 8.310 nan 0.000 0.519 30 Q N 2.025 121.968 119.800 0.239 0.000 2.274 30 Q HA 0.436 4.775 4.340 -0.000 0.000 0.280 30 Q C -0.385 175.782 176.000 0.279 0.000 1.047 30 Q CA -0.016 55.926 55.803 0.232 0.000 0.907 30 Q CB 0.214 29.062 28.738 0.184 0.000 1.171 30 Q HN 0.649 nan 8.270 nan 0.000 0.381 31 I N -0.157 120.583 120.570 0.284 0.000 2.957 31 I HA 0.688 4.858 4.170 -0.000 0.000 0.310 31 I C -0.713 175.629 176.117 0.374 0.000 1.063 31 I CA -0.833 60.631 61.300 0.273 0.000 1.033 31 I CB 2.365 40.447 38.000 0.137 0.000 1.230 31 I HN 0.440 nan 8.210 nan 0.000 0.447 32 S N 3.645 119.464 115.700 0.198 0.000 2.433 32 S HA 0.666 5.136 4.470 -0.000 0.000 0.310 32 S C -0.840 173.805 174.600 0.075 0.000 1.097 32 S CA -0.562 57.717 58.200 0.131 0.000 1.103 32 S CB 0.646 63.679 63.200 -0.278 0.000 0.992 32 S HN 0.738 nan 8.310 nan 0.000 0.469 33 L N 5.617 126.876 121.223 0.061 0.000 2.265 33 L HA 0.533 4.872 4.340 -0.000 0.000 0.288 33 L C -0.418 176.507 176.870 0.092 0.000 1.058 33 L CA 0.483 55.350 54.840 0.045 0.000 0.809 33 L CB 0.955 43.001 42.059 -0.023 0.000 1.179 33 L HN 0.773 nan 8.230 nan 0.000 0.429 34 Q N 4.326 124.258 119.800 0.221 0.000 2.394 34 Q HA 0.481 4.821 4.340 -0.000 0.000 0.273 34 Q C -1.678 174.642 176.000 0.533 0.000 1.089 34 Q CA -0.784 55.192 55.803 0.288 0.000 0.812 34 Q CB 2.615 31.455 28.738 0.171 0.000 1.353 34 Q HN 0.634 nan 8.270 nan 0.000 0.438 35 Y N -1.935 118.563 120.300 0.331 0.000 2.524 35 Y HA 0.582 5.132 4.550 -0.001 0.000 0.344 35 Y C -0.598 175.333 175.900 0.052 0.000 1.012 35 Y CA -1.479 56.698 58.100 0.130 0.000 1.068 35 Y CB 1.026 39.361 38.460 -0.209 0.000 1.249 35 Y HN 0.489 nan 8.280 nan 0.000 0.468 36 R N 2.242 122.546 120.500 -0.325 0.000 2.401 36 R HA 0.422 4.762 4.340 -0.000 0.000 0.299 36 R C -0.937 175.090 176.300 -0.455 0.000 1.064 36 R CA 0.234 55.802 56.100 -0.885 0.000 1.000 36 R CB 0.288 29.900 30.300 -1.146 0.000 0.973 36 R HN 0.959 nan 8.270 nan 0.000 0.438 37 S N 2.983 118.404 115.700 -0.464 0.000 2.707 37 S HA 0.572 5.042 4.470 -0.000 0.000 0.303 37 S C 0.488 174.948 174.600 -0.233 0.000 1.132 37 S CA -0.202 57.856 58.200 -0.237 0.000 1.046 37 S CB 1.830 64.928 63.200 -0.169 0.000 1.004 37 S HN 1.021 nan 8.310 nan 0.000 0.483 38 G N 3.526 112.219 108.800 -0.179 0.000 2.565 38 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.295 38 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.295 38 G C 1.024 175.799 174.900 -0.208 0.000 1.165 38 G CA 0.500 45.508 45.100 -0.154 0.000 0.977 38 G HN 1.148 nan 8.290 nan 0.000 0.546 39 S N 0.511 116.102 115.700 -0.181 0.000 2.456 39 S HA 0.322 4.792 4.470 -0.000 0.000 0.224 39 S C 1.749 176.195 174.600 -0.257 0.000 1.035 39 S CA 1.226 59.309 58.200 -0.194 0.000 0.940 39 S CB -0.160 62.972 63.200 -0.113 0.000 0.799 39 S HN 1.492 nan 8.310 nan 0.000 0.508 40 S N -0.124 115.444 115.700 -0.220 0.000 2.632 40 S HA 0.456 4.926 4.470 -0.000 0.000 0.267 40 S C -0.872 173.507 174.600 -0.367 0.000 1.193 40 S CA -0.618 57.479 58.200 -0.172 0.000 1.003 40 S CB 0.122 63.276 63.200 -0.076 0.000 1.073 40 S HN 0.430 nan 8.310 nan 0.000 0.553 41 W N -0.704 120.494 121.300 -0.171 0.000 2.785 41 W HA 0.697 5.356 4.660 -0.000 0.000 0.333 41 W C -0.362 175.999 176.519 -0.264 0.000 1.062 41 W CA -0.636 56.576 57.345 -0.222 0.000 1.233 41 W CB 2.029 31.404 29.460 -0.141 0.000 1.413 41 W HN 0.937 nan 8.180 nan 0.000 0.489 42 A N 1.831 124.516 122.820 -0.225 0.000 2.355 42 A HA 0.482 4.802 4.320 -0.000 0.000 0.317 42 A C -1.313 176.221 177.584 -0.084 0.000 1.094 42 A CA -0.843 51.057 52.037 -0.229 0.000 0.764 42 A CB 0.521 19.272 19.000 -0.416 0.000 1.230 42 A HN 0.743 nan 8.150 nan 0.000 0.448 43 H N 1.199 120.254 119.070 -0.025 0.000 3.004 43 H HA 0.274 4.829 4.556 -0.001 0.000 0.316 43 H C 0.991 176.433 175.328 0.189 0.000 1.014 43 H CA 1.944 58.017 56.048 0.042 0.000 1.454 43 H CB 1.002 30.732 29.762 -0.054 0.000 1.472 43 H HN 0.605 nan 8.280 nan 0.000 0.571 44 T N 2.945 117.338 114.554 -0.268 0.000 2.989 44 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 44 T C -0.271 174.292 174.700 -0.227 0.000 0.981 44 T CA 0.519 62.593 62.100 -0.042 0.000 0.980 44 T CB 0.203 69.248 68.868 0.294 0.000 1.133 44 T HN 0.605 nan 8.240 nan 0.000 0.489 45 c N 0.221 118.572 118.600 -0.415 0.000 3.241 45 c HA 0.812 5.382 4.570 -0.000 0.000 0.312 45 c C 0.903 174.989 174.090 -0.007 0.000 1.350 45 c CA -0.976 55.265 56.329 -0.148 0.000 1.415 45 c CB 1.267 43.706 42.510 -0.117 0.000 1.770 45 c HN 0.576 nan 8.230 nan 0.000 0.466 46 G N -0.173 108.727 108.800 0.167 0.000 2.532 46 G HA2 0.768 4.728 3.960 -0.000 0.000 0.291 46 G HA3 0.768 4.728 3.960 -0.000 0.000 0.291 46 G C -0.152 174.816 174.900 0.113 0.000 1.349 46 G CA 0.275 45.531 45.100 0.260 0.000 1.038 46 G HN 1.420 nan 8.290 nan 0.000 0.518 47 G N -2.641 106.234 108.800 0.125 0.000 2.488 47 G HA2 0.542 4.502 3.960 -0.000 0.000 0.301 47 G HA3 0.542 4.502 3.960 -0.000 0.000 0.301 47 G C -1.445 173.507 174.900 0.087 0.000 1.339 47 G CA -0.313 44.826 45.100 0.066 0.000 0.803 47 G HN 0.753 nan 8.290 nan 0.000 0.482 48 T N 0.934 115.532 114.554 0.072 0.000 2.881 48 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 48 T C -0.349 174.409 174.700 0.096 0.000 1.000 48 T CA -0.456 61.696 62.100 0.087 0.000 0.978 48 T CB 1.627 70.531 68.868 0.060 0.000 0.997 48 T HN 0.481 nan 8.240 nan 0.000 0.443 49 L N 5.203 126.491 121.223 0.108 0.000 2.418 49 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 49 L C 0.938 177.871 176.870 0.106 0.000 1.135 49 L CA 0.096 54.999 54.840 0.104 0.000 0.870 49 L CB 0.314 42.432 42.059 0.097 0.000 1.154 49 L HN 0.792 nan 8.230 nan 0.000 0.462 50 I N 0.554 121.195 120.570 0.119 0.000 4.187 50 I HA 0.277 4.447 4.170 -0.000 0.000 0.326 50 I C 0.437 176.616 176.117 0.104 0.000 1.302 50 I CA -0.197 61.161 61.300 0.097 0.000 1.196 50 I CB 0.289 38.332 38.000 0.071 0.000 1.095 50 I HN 0.447 nan 8.210 nan 0.000 0.411 51 R N 0.984 121.578 120.500 0.156 0.000 2.817 51 R HA 0.389 4.729 4.340 -0.000 0.000 0.268 51 R C 0.217 176.599 176.300 0.136 0.000 1.027 51 R CA -0.604 55.593 56.100 0.162 0.000 0.928 51 R CB 0.984 31.453 30.300 0.281 0.000 1.228 51 R HN 0.032 nan 8.270 nan 0.000 0.469 52 Q N 0.720 120.579 119.800 0.099 0.000 2.226 52 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 52 Q C 0.558 176.574 176.000 0.026 0.000 0.975 52 Q CA 1.803 57.639 55.803 0.056 0.000 0.866 52 Q CB 0.123 28.885 28.738 0.040 0.000 0.915 52 Q HN 0.423 nan 8.270 nan 0.000 0.440 53 N N -1.779 116.934 118.700 0.023 0.000 2.282 53 N HA 0.041 4.781 4.740 -0.000 0.000 0.240 53 N C -1.371 173.947 175.510 -0.321 0.000 1.182 53 N CA -0.124 52.843 53.050 -0.138 0.000 0.874 53 N CB 0.009 38.377 38.487 -0.199 0.000 1.126 53 N HN 0.062 nan 8.380 nan 0.000 0.516 54 W N 0.061 121.355 121.300 -0.010 0.000 2.998 54 W HA 0.617 5.276 4.660 -0.001 0.000 0.335 54 W C -0.949 175.565 176.519 -0.008 0.000 1.110 54 W CA -0.776 56.559 57.345 -0.017 0.000 1.230 54 W CB 1.980 31.421 29.460 -0.031 0.000 1.405 54 W HN -0.326 nan 8.180 nan 0.000 0.493 55 V N 4.658 124.711 119.914 0.232 0.000 2.555 55 V HA 0.439 4.558 4.120 -0.000 0.000 0.302 55 V C -0.133 176.050 176.094 0.149 0.000 1.038 55 V CA -1.131 61.256 62.300 0.145 0.000 0.887 55 V CB 1.791 33.654 31.823 0.066 0.000 0.991 55 V HN 0.602 nan 8.190 nan 0.000 0.434 56 M N 4.323 123.985 119.600 0.105 0.000 2.209 56 M HA 0.602 5.082 4.480 -0.000 0.000 0.355 56 M C -0.307 176.007 176.300 0.023 0.000 1.171 56 M CA 0.507 55.852 55.300 0.075 0.000 1.069 56 M CB 1.384 34.024 32.600 0.067 0.000 1.622 56 M HN 0.831 nan 8.290 nan 0.000 0.459 57 T N 2.645 117.186 114.554 -0.022 0.000 2.647 57 T HA 0.776 5.126 4.350 -0.000 0.000 0.295 57 T C -1.621 172.977 174.700 -0.169 0.000 1.126 57 T CA -0.431 61.615 62.100 -0.090 0.000 1.040 57 T CB 1.349 70.144 68.868 -0.122 0.000 1.472 57 T HN 0.815 nan 8.240 nan 0.000 0.500 58 A N 0.624 123.282 122.820 -0.270 0.000 2.331 58 A HA 0.712 5.032 4.320 -0.000 0.000 0.283 58 A C 1.493 178.764 177.584 -0.521 0.000 1.142 58 A CA 0.267 52.065 52.037 -0.398 0.000 0.812 58 A CB 0.272 18.974 19.000 -0.496 0.000 1.074 58 A HN 1.193 nan 8.150 nan 0.000 0.497 59 A N 1.496 123.924 122.820 -0.653 0.000 1.940 59 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 59 A C 1.813 178.952 177.584 -0.742 0.000 1.176 59 A CA 1.902 53.466 52.037 -0.788 0.000 0.631 59 A CB -1.057 17.149 19.000 -1.323 0.000 0.814 59 A HN 1.106 nan 8.150 nan 0.000 0.446 60 H N -1.731 116.904 119.070 -0.725 0.000 2.521 60 H HA -0.080 4.475 4.556 -0.000 0.000 0.286 60 H C 1.821 177.100 175.328 -0.082 0.000 1.034 60 H CA 1.352 57.290 56.048 -0.182 0.000 1.278 60 H CB -0.781 28.986 29.762 0.009 0.000 1.386 60 H HN 0.439 nan 8.280 nan 0.000 0.567 61 c N 1.489 119.785 118.600 -0.507 0.000 2.432 61 c HA -0.020 4.549 4.570 -0.000 0.000 0.280 61 c C 2.468 176.451 174.090 -0.179 0.000 1.353 61 c CA 0.810 56.957 56.329 -0.304 0.000 1.766 61 c CB -0.642 41.644 42.510 -0.374 0.000 1.924 61 c HN 0.676 nan 8.230 nan 0.000 0.509 62 V N -2.715 117.066 119.914 -0.222 0.000 3.177 62 V HA 0.262 4.381 4.120 -0.000 0.000 0.342 62 V C 0.898 177.040 176.094 0.081 0.000 1.379 62 V CA 0.533 62.736 62.300 -0.162 0.000 1.191 62 V CB -0.636 30.976 31.823 -0.351 0.000 1.167 62 V HN 0.220 nan 8.190 nan 0.000 0.471 63 D N 1.639 122.115 120.400 0.128 0.000 2.178 63 D HA -0.021 4.618 4.640 -0.000 0.000 0.202 63 D C 1.150 177.552 176.300 0.170 0.000 0.974 63 D CA 0.891 55.008 54.000 0.194 0.000 0.841 63 D CB 0.166 41.117 40.800 0.251 0.000 0.953 63 D HN 0.526 nan 8.370 nan 0.000 0.478 64 R N 1.178 121.781 120.500 0.171 0.000 2.441 64 R HA 0.200 4.539 4.340 -0.000 0.000 0.284 64 R C 0.242 176.634 176.300 0.152 0.000 1.070 64 R CA -0.118 56.050 56.100 0.113 0.000 1.047 64 R CB 0.846 31.160 30.300 0.024 0.000 1.016 64 R HN 0.024 nan 8.270 nan 0.000 0.477 65 E N 3.636 123.880 120.200 0.074 0.000 2.110 65 E HA 0.072 4.422 4.350 -0.000 0.000 0.300 65 E C -0.278 176.300 176.600 -0.037 0.000 1.278 65 E CA 0.003 56.445 56.400 0.071 0.000 1.365 65 E CB 0.126 29.859 29.700 0.055 0.000 1.283 65 E HN 0.254 nan 8.360 nan 0.000 0.490 66 L N 0.387 121.501 121.223 -0.181 0.000 2.387 66 L HA 0.324 4.664 4.340 -0.000 0.000 0.266 66 L C 0.689 177.250 176.870 -0.515 0.000 1.059 66 L CA -0.771 53.792 54.840 -0.460 0.000 0.801 66 L CB 1.324 42.906 42.059 -0.795 0.000 1.223 66 L HN 0.065 nan 8.230 nan 0.000 0.456 67 T N 1.268 115.615 114.554 -0.346 0.000 2.761 67 T HA 0.430 4.779 4.350 -0.000 0.000 0.296 67 T C -0.592 174.047 174.700 -0.101 0.000 0.934 67 T CA 0.026 62.044 62.100 -0.136 0.000 1.091 67 T CB -0.057 68.774 68.868 -0.061 0.000 0.896 67 T HN 0.087 nan 8.240 nan 0.000 0.515 68 F N 2.715 122.832 119.950 0.278 0.000 2.522 68 F HA 0.654 5.180 4.527 -0.001 0.000 0.324 68 F C 0.695 176.633 175.800 0.230 0.000 1.077 68 F CA -1.229 56.946 58.000 0.292 0.000 0.944 68 F CB 1.689 40.782 39.000 0.156 0.000 1.175 68 F HN 0.464 nan 8.300 nan 0.000 0.468 69 R N 0.418 121.104 120.500 0.311 0.000 2.867 69 R HA 0.926 5.266 4.340 -0.000 0.000 0.268 69 R C -2.305 173.994 176.300 -0.002 0.000 1.014 69 R CA -0.949 55.132 56.100 -0.032 0.000 0.946 69 R CB 1.782 31.738 30.300 -0.574 0.000 1.208 69 R HN 0.432 nan 8.270 nan 0.000 0.477 70 V N 1.721 121.608 119.914 -0.044 0.000 2.628 70 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 70 V C -0.808 175.239 176.094 -0.079 0.000 1.045 70 V CA -0.737 61.544 62.300 -0.032 0.000 0.905 70 V CB 2.095 33.908 31.823 -0.018 0.000 0.997 70 V HN 0.584 nan 8.190 nan 0.000 0.436 71 V N 5.662 125.524 119.914 -0.087 0.000 2.378 71 V HA 0.485 4.605 4.120 -0.000 0.000 0.288 71 V C -0.111 175.916 176.094 -0.113 0.000 1.016 71 V CA -0.626 61.560 62.300 -0.189 0.000 0.840 71 V CB 1.644 33.334 31.823 -0.223 0.000 0.994 71 V HN 0.719 nan 8.190 nan 0.000 0.431 72 V N 1.806 121.642 119.914 -0.131 0.000 2.834 72 V HA 0.976 5.096 4.120 -0.000 0.000 0.313 72 V C 1.091 177.158 176.094 -0.045 0.000 1.060 72 V CA 0.201 62.485 62.300 -0.028 0.000 0.989 72 V CB 1.092 32.909 31.823 -0.010 0.000 1.041 72 V HN 1.500 nan 8.190 nan 0.000 0.459 73 G N 1.229 110.067 108.800 0.064 0.000 2.168 73 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.257 73 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.257 73 G C 0.026 174.960 174.900 0.057 0.000 0.997 73 G CA 0.699 45.846 45.100 0.078 0.000 0.708 73 G HN 1.408 nan 8.290 nan 0.000 0.520 74 E N -0.858 119.418 120.200 0.126 0.000 2.301 74 E HA 0.639 4.989 4.350 -0.000 0.000 0.275 74 E C 0.786 177.650 176.600 0.441 0.000 1.030 74 E CA -0.498 55.999 56.400 0.161 0.000 0.852 74 E CB 0.778 30.482 29.700 0.008 0.000 1.060 74 E HN 0.415 nan 8.360 nan 0.000 0.401 75 H N 2.510 121.746 119.070 0.278 0.000 2.089 75 H HA 0.317 4.873 4.556 -0.000 0.000 0.206 75 H C -0.598 174.971 175.328 0.401 0.000 0.872 75 H CA 0.015 56.275 56.048 0.353 0.000 0.979 75 H CB 0.463 30.321 29.762 0.160 0.000 1.266 75 H HN 0.409 nan 8.280 nan 0.000 0.389 76 N N 1.406 120.168 118.700 0.104 0.000 2.446 76 N HA 0.105 4.845 4.740 -0.000 0.000 0.265 76 N C 0.696 176.200 175.510 -0.011 0.000 0.975 76 N CA -0.082 52.988 53.050 0.034 0.000 0.928 76 N CB 1.207 39.726 38.487 0.053 0.000 1.160 76 N HN 0.388 nan 8.380 nan 0.000 0.495 77 L N 2.443 123.604 121.223 -0.104 0.000 2.131 77 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 77 L C 0.888 177.706 176.870 -0.088 0.000 1.092 77 L CA 0.915 55.625 54.840 -0.217 0.000 0.759 77 L CB -0.112 41.747 42.059 -0.333 0.000 0.903 77 L HN 0.490 nan 8.230 nan 0.000 0.435 78 N N -0.334 118.344 118.700 -0.038 0.000 2.251 78 N HA 0.081 4.820 4.740 -0.000 0.000 0.217 78 N C -0.242 175.271 175.510 0.006 0.000 1.124 78 N CA 0.187 53.230 53.050 -0.011 0.000 0.843 78 N CB 0.884 39.369 38.487 -0.003 0.000 1.024 78 N HN 0.389 nan 8.380 nan 0.000 0.501 79 Q N 0.617 120.425 119.800 0.013 0.000 2.352 79 Q HA 0.178 4.517 4.340 -0.000 0.000 0.270 79 Q C -1.682 174.337 176.000 0.032 0.000 1.006 79 Q CA -0.686 55.132 55.803 0.024 0.000 0.880 79 Q CB 1.715 30.472 28.738 0.031 0.000 1.392 79 Q HN -0.024 nan 8.270 nan 0.000 0.401 80 N N 2.068 120.786 118.700 0.031 0.000 2.452 80 N HA 0.042 4.782 4.740 -0.000 0.000 0.266 80 N C -0.170 175.351 175.510 0.018 0.000 1.209 80 N CA 0.764 53.834 53.050 0.032 0.000 0.929 80 N CB 0.576 39.080 38.487 0.030 0.000 1.063 80 N HN 0.602 nan 8.380 nan 0.000 0.472 81 N N 2.267 120.971 118.700 0.007 0.000 2.392 81 N HA 0.146 4.886 4.740 -0.000 0.000 0.177 81 N C 0.900 176.361 175.510 -0.081 0.000 1.066 81 N CA 0.505 53.540 53.050 -0.023 0.000 0.895 81 N CB 0.335 38.813 38.487 -0.016 0.000 0.988 81 N HN 0.749 nan 8.380 nan 0.000 0.457 82 G N 0.211 108.973 108.800 -0.064 0.000 2.179 82 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 82 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 82 G C 0.875 175.694 174.900 -0.136 0.000 0.977 82 G CA 1.120 46.174 45.100 -0.078 0.000 0.641 82 G HN 0.482 nan 8.290 nan 0.000 0.533 83 T N -2.456 111.980 114.554 -0.197 0.000 3.058 83 T HA 0.476 4.825 4.350 -0.000 0.000 0.278 83 T C 0.366 174.962 174.700 -0.173 0.000 0.974 83 T CA 0.577 62.519 62.100 -0.264 0.000 0.893 83 T CB 0.813 69.300 68.868 -0.635 0.000 1.138 83 T HN 0.315 nan 8.240 nan 0.000 0.529 84 E N 2.023 122.115 120.200 -0.181 0.000 2.373 84 E HA 0.462 4.811 4.350 -0.000 0.000 0.267 84 E C -0.329 176.054 176.600 -0.363 0.000 1.032 84 E CA 0.088 56.290 56.400 -0.330 0.000 0.889 84 E CB 0.596 29.991 29.700 -0.509 0.000 0.984 84 E HN 0.462 nan 8.360 nan 0.000 0.425 85 Q N 1.738 121.281 119.800 -0.430 0.000 2.337 85 Q HA 0.379 4.719 4.340 -0.000 0.000 0.270 85 Q C -1.354 174.382 176.000 -0.441 0.000 1.043 85 Q CA -0.688 54.930 55.803 -0.309 0.000 0.794 85 Q CB 1.555 30.216 28.738 -0.127 0.000 1.281 85 Q HN 0.517 nan 8.270 nan 0.000 0.446 86 Y N 0.978 121.222 120.300 -0.092 0.000 2.334 86 Y HA 0.536 5.086 4.550 -0.001 0.000 0.336 86 Y C -0.304 175.517 175.900 -0.132 0.000 0.960 86 Y CA -0.892 57.118 58.100 -0.151 0.000 1.164 86 Y CB 1.294 39.632 38.460 -0.204 0.000 1.155 86 Y HN 0.251 nan 8.280 nan 0.000 0.478 87 V N 1.715 121.622 119.914 -0.012 0.000 2.789 87 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 87 V C 0.416 176.485 176.094 -0.043 0.000 1.073 87 V CA -1.211 61.072 62.300 -0.028 0.000 0.921 87 V CB 1.734 33.533 31.823 -0.041 0.000 1.009 87 V HN 0.918 nan 8.190 nan 0.000 0.426 88 G N 1.525 110.311 108.800 -0.023 0.000 2.527 88 G HA2 0.459 4.419 3.960 -0.000 0.000 0.248 88 G HA3 0.459 4.419 3.960 -0.000 0.000 0.248 88 G C -0.496 174.407 174.900 0.006 0.000 1.231 88 G CA -0.372 44.733 45.100 0.008 0.000 0.838 88 G HN 0.629 nan 8.290 nan 0.000 0.570 89 V N 1.668 121.615 119.914 0.056 0.000 2.368 89 V HA 0.124 4.244 4.120 -0.000 0.000 0.266 89 V C 1.185 177.295 176.094 0.028 0.000 1.045 89 V CA -0.025 62.295 62.300 0.034 0.000 0.899 89 V CB 1.101 32.987 31.823 0.106 0.000 1.006 89 V HN 1.008 nan 8.190 nan 0.000 0.470 90 Q N 4.635 124.410 119.800 -0.041 0.000 2.259 90 Q HA 0.133 4.473 4.340 -0.000 0.000 0.201 90 Q C 0.783 176.762 176.000 -0.035 0.000 0.938 90 Q CA 0.815 56.593 55.803 -0.041 0.000 0.872 90 Q CB 0.493 29.179 28.738 -0.086 0.000 0.971 90 Q HN 0.661 nan 8.270 nan 0.000 0.494 91 K N 0.402 120.761 120.400 -0.068 0.000 2.525 91 K HA 0.413 4.733 4.320 -0.000 0.000 0.254 91 K C -1.707 174.902 176.600 0.015 0.000 0.934 91 K CA -0.502 55.776 56.287 -0.016 0.000 0.802 91 K CB 1.567 34.049 32.500 -0.029 0.000 1.295 91 K HN 0.067 nan 8.250 nan 0.000 0.433 92 I N 3.945 124.555 120.570 0.068 0.000 2.378 92 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 92 I C -0.769 175.429 176.117 0.136 0.000 0.992 92 I CA -1.158 60.194 61.300 0.087 0.000 1.154 92 I CB 1.990 40.029 38.000 0.065 0.000 1.315 92 I HN 0.242 nan 8.210 nan 0.000 0.448 93 V N 7.319 127.347 119.914 0.190 0.000 2.326 93 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 93 V C 0.059 176.327 176.094 0.291 0.000 1.015 93 V CA -0.669 61.766 62.300 0.226 0.000 0.823 93 V CB 1.569 33.517 31.823 0.209 0.000 1.009 93 V HN 0.540 nan 8.190 nan 0.000 0.436 94 V N 2.895 122.952 119.914 0.238 0.000 2.973 94 V HA 0.586 4.705 4.120 -0.000 0.000 0.314 94 V C 0.241 176.462 176.094 0.211 0.000 1.066 94 V CA -0.567 61.852 62.300 0.199 0.000 1.021 94 V CB 1.443 33.331 31.823 0.109 0.000 1.076 94 V HN 0.898 nan 8.190 nan 0.000 0.462 95 H N 4.617 123.617 119.070 -0.116 0.000 3.034 95 H HA 0.228 4.784 4.556 -0.000 0.000 0.324 95 H C -1.824 173.456 175.328 -0.080 0.000 1.015 95 H CA -0.134 55.667 56.048 -0.412 0.000 1.429 95 H CB 1.283 30.723 29.762 -0.537 0.000 1.429 95 H HN 0.577 nan 8.280 nan 0.000 0.585 96 P HA -0.234 nan 4.420 nan 0.000 0.218 96 P C 0.306 177.747 177.300 0.236 0.000 1.146 96 P CA 1.386 64.492 63.100 0.010 0.000 0.820 96 P CB 0.146 31.760 31.700 -0.143 0.000 0.778 97 Y N -3.408 116.907 120.300 0.024 0.000 2.457 97 Y HA 0.110 4.660 4.550 -0.000 0.000 0.263 97 Y C 1.054 176.866 175.900 -0.146 0.000 1.164 97 Y CA -1.508 56.427 58.100 -0.274 0.000 1.274 97 Y CB -1.099 36.758 38.460 -1.005 0.000 1.097 97 Y HN 0.101 nan 8.280 nan 0.000 0.523 98 W N 3.087 124.439 121.300 0.087 0.000 2.264 98 W HA 0.064 4.724 4.660 -0.001 0.000 0.331 98 W C -0.543 176.014 176.519 0.063 0.000 1.364 98 W CA 0.460 57.865 57.345 0.100 0.000 1.253 98 W CB 0.354 29.863 29.460 0.083 0.000 1.215 98 W HN 0.121 nan 8.180 nan 0.000 0.561 99 N N 4.017 122.127 118.700 -0.982 0.000 2.504 99 N HA 0.053 4.793 4.740 -0.000 0.000 0.280 99 N C 0.612 175.275 175.510 -1.411 0.000 1.052 99 N CA -0.315 52.178 53.050 -0.928 0.000 0.887 99 N CB 1.398 39.612 38.487 -0.455 0.000 1.323 99 N HN 0.331 nan 8.380 nan 0.000 0.509 100 T N 1.382 115.287 114.554 -1.081 0.000 2.721 100 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 100 T C 0.611 175.112 174.700 -0.331 0.000 1.038 100 T CA 1.314 63.119 62.100 -0.493 0.000 1.145 100 T CB -0.126 68.692 68.868 -0.084 0.000 0.858 100 T HN 0.582 nan 8.240 nan 0.000 0.459 101 D N 0.777 120.993 120.400 -0.307 0.000 2.363 101 D HA 0.050 4.690 4.640 -0.000 0.000 0.226 101 D C 0.362 176.529 176.300 -0.220 0.000 1.020 101 D CA 0.573 54.450 54.000 -0.204 0.000 0.892 101 D CB 0.061 40.767 40.800 -0.157 0.000 0.900 101 D HN 0.337 nan 8.370 nan 0.000 0.531 102 D N 0.026 120.236 120.400 -0.316 0.000 2.714 102 D HA -0.004 4.636 4.640 -0.000 0.000 0.264 102 D C 1.382 177.528 176.300 -0.256 0.000 1.231 102 D CA -0.265 53.586 54.000 -0.248 0.000 0.802 102 D CB 0.604 41.283 40.800 -0.202 0.000 1.319 102 D HN -0.153 nan 8.370 nan 0.000 0.528 103 V N 0.256 120.052 119.914 -0.196 0.000 2.594 103 V HA -0.054 4.066 4.120 -0.000 0.000 0.253 103 V C 2.145 178.197 176.094 -0.070 0.000 1.069 103 V CA 1.687 63.993 62.300 0.010 0.000 1.082 103 V CB -0.940 30.872 31.823 -0.018 0.000 0.680 103 V HN 0.358 nan 8.190 nan 0.000 0.469 104 A N 0.458 123.136 122.820 -0.237 0.000 2.121 104 A HA 0.284 4.604 4.320 -0.000 0.000 0.218 104 A C 2.347 179.916 177.584 -0.025 0.000 1.154 104 A CA 1.511 53.441 52.037 -0.178 0.000 0.679 104 A CB -0.677 18.208 19.000 -0.191 0.000 0.795 104 A HN 0.904 nan 8.150 nan 0.000 0.458 105 A N -1.323 121.490 122.820 -0.011 0.000 2.066 105 A HA 0.430 4.750 4.320 -0.000 0.000 0.218 105 A C 1.629 179.244 177.584 0.052 0.000 1.157 105 A CA 1.588 53.652 52.037 0.045 0.000 0.670 105 A CB -0.806 18.232 19.000 0.063 0.000 0.804 105 A HN 2.031 nan 8.150 nan 0.000 0.453 106 G N -2.611 106.244 108.800 0.092 0.000 2.472 106 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.205 106 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.205 106 G C 0.137 175.122 174.900 0.141 0.000 1.270 106 G CA -0.052 45.038 45.100 -0.017 0.000 0.974 106 G HN 1.076 nan 8.290 nan 0.000 0.542 107 Y N -1.297 119.058 120.300 0.091 0.000 4.177 107 Y HA -0.156 4.394 4.550 -0.001 0.000 0.227 107 Y C 0.850 176.692 175.900 -0.097 0.000 1.154 107 Y CA 1.046 59.062 58.100 -0.139 0.000 1.887 107 Y CB -1.711 36.714 38.460 -0.057 0.000 1.594 107 Y HN 0.738 nan 8.280 nan 0.000 0.668 108 D N 1.641 122.004 120.400 -0.061 0.000 2.551 108 D HA 0.483 5.123 4.640 -0.000 0.000 0.223 108 D C -0.120 175.918 176.300 -0.437 0.000 1.144 108 D CA 0.339 54.101 54.000 -0.397 0.000 1.025 108 D CB -0.301 40.376 40.800 -0.205 0.000 1.085 108 D HN 0.456 nan 8.370 nan 0.000 0.506 109 I N 0.920 121.210 120.570 -0.466 0.000 2.775 109 I HA 0.636 4.806 4.170 -0.000 0.000 0.295 109 I C -1.926 174.061 176.117 -0.217 0.000 1.287 109 I CA -0.555 60.530 61.300 -0.358 0.000 1.029 109 I CB 1.721 39.421 38.000 -0.499 0.000 1.282 109 I HN 0.244 nan 8.210 nan 0.000 0.426 110 A N 7.329 130.109 122.820 -0.066 0.000 2.549 110 A HA 0.828 5.148 4.320 -0.000 0.000 0.297 110 A C -2.079 175.601 177.584 0.160 0.000 1.061 110 A CA -0.542 51.544 52.037 0.082 0.000 0.690 110 A CB 1.773 20.736 19.000 -0.061 0.000 1.287 110 A HN 0.613 nan 8.150 nan 0.000 0.402 111 L N 1.771 123.141 121.223 0.244 0.000 2.346 111 L HA 0.609 4.948 4.340 -0.000 0.000 0.276 111 L C -1.041 176.018 176.870 0.315 0.000 1.006 111 L CA -0.532 54.462 54.840 0.256 0.000 0.817 111 L CB 1.707 43.852 42.059 0.144 0.000 1.272 111 L HN 0.601 nan 8.230 nan 0.000 0.421 112 L N 3.301 124.689 121.223 0.276 0.000 2.325 112 L HA 0.571 4.910 4.340 -0.000 0.000 0.281 112 L C -0.211 176.569 176.870 -0.149 0.000 1.004 112 L CA -0.573 54.311 54.840 0.072 0.000 0.823 112 L CB 1.964 44.015 42.059 -0.014 0.000 1.236 112 L HN 0.584 nan 8.230 nan 0.000 0.415 113 R N 3.187 123.365 120.500 -0.537 0.000 2.308 113 R HA 0.567 4.906 4.340 -0.000 0.000 0.305 113 R C -0.785 175.223 176.300 -0.486 0.000 1.053 113 R CA -0.480 54.990 56.100 -1.049 0.000 0.957 113 R CB 0.811 30.409 30.300 -1.170 0.000 1.022 113 R HN 0.589 nan 8.270 nan 0.000 0.461 114 L N 3.582 124.549 121.223 -0.427 0.000 2.399 114 L HA 0.287 4.627 4.340 -0.000 0.000 0.266 114 L C 1.470 178.223 176.870 -0.194 0.000 1.114 114 L CA -0.391 54.314 54.840 -0.225 0.000 0.804 114 L CB 1.406 43.367 42.059 -0.163 0.000 1.146 114 L HN 0.835 nan 8.230 nan 0.000 0.451 115 A N 1.943 124.696 122.820 -0.112 0.000 1.972 115 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 115 A C 0.770 178.311 177.584 -0.072 0.000 1.169 115 A CA 1.214 53.205 52.037 -0.077 0.000 0.635 115 A CB -0.184 18.794 19.000 -0.036 0.000 0.810 115 A HN 0.795 nan 8.150 nan 0.000 0.446 116 Q N -1.862 117.896 119.800 -0.070 0.000 2.511 116 Q HA 0.506 4.846 4.340 -0.000 0.000 0.289 116 Q C -1.264 174.701 176.000 -0.058 0.000 1.021 116 Q CA -0.677 55.092 55.803 -0.056 0.000 0.785 116 Q CB 0.707 29.427 28.738 -0.030 0.000 1.472 116 Q HN -0.004 nan 8.270 nan 0.000 0.411 117 S N 0.929 116.605 115.700 -0.040 0.000 2.528 117 S HA 0.335 4.805 4.470 -0.000 0.000 0.277 117 S C 0.522 175.113 174.600 -0.015 0.000 1.297 117 S CA -0.553 57.631 58.200 -0.026 0.000 1.052 117 S CB 0.453 63.647 63.200 -0.010 0.000 0.917 117 S HN 0.441 nan 8.310 nan 0.000 0.492 118 V N 2.684 122.591 119.914 -0.011 0.000 2.834 118 V HA 0.490 4.609 4.120 -0.000 0.000 0.301 118 V C 0.425 176.523 176.094 0.007 0.000 1.066 118 V CA -0.628 61.669 62.300 -0.005 0.000 1.052 118 V CB 0.660 32.481 31.823 -0.005 0.000 1.021 118 V HN 0.691 nan 8.190 nan 0.000 0.480 119 T N 5.389 119.949 114.554 0.010 0.000 2.832 119 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 119 T C -0.036 174.679 174.700 0.025 0.000 0.968 119 T CA -0.151 61.959 62.100 0.017 0.000 1.107 119 T CB 0.435 69.314 68.868 0.017 0.000 0.916 119 T HN 0.573 nan 8.240 nan 0.000 0.517 120 L N 4.662 125.899 121.223 0.024 0.000 2.334 120 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 120 L C 0.488 177.370 176.870 0.021 0.000 1.075 120 L CA -0.629 54.226 54.840 0.026 0.000 0.804 120 L CB 0.645 42.716 42.059 0.021 0.000 1.174 120 L HN 0.803 nan 8.230 nan 0.000 0.438 121 N N -1.071 117.640 118.700 0.020 0.000 3.526 121 N HA 0.120 4.860 4.740 -0.000 0.000 0.328 121 N C 0.184 175.645 175.510 -0.082 0.000 1.601 121 N CA -0.211 52.836 53.050 -0.004 0.000 0.834 121 N CB 0.323 38.844 38.487 0.056 0.000 1.983 121 N HN 0.301 nan 8.380 nan 0.000 0.579 122 S N -2.080 113.475 115.700 -0.241 0.000 2.555 122 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 122 S C 0.379 174.659 174.600 -0.533 0.000 0.978 122 S CA 0.480 58.423 58.200 -0.428 0.000 0.934 122 S CB -0.793 62.066 63.200 -0.568 0.000 0.766 122 S HN 0.540 nan 8.310 nan 0.000 0.533 123 Y N 0.697 120.989 120.300 -0.013 0.000 2.458 123 Y HA 0.492 5.042 4.550 -0.000 0.000 0.254 123 Y C 0.352 176.264 175.900 0.020 0.000 1.120 123 Y CA -0.535 57.565 58.100 -0.001 0.000 1.282 123 Y CB 0.551 39.011 38.460 0.000 0.000 1.109 123 Y HN 0.117 nan 8.280 nan 0.000 0.526 124 V N 2.176 122.162 119.914 0.120 0.000 2.357 124 V HA 0.400 4.519 4.120 -0.000 0.000 0.281 124 V C -0.663 175.464 176.094 0.055 0.000 1.015 124 V CA -0.710 61.646 62.300 0.093 0.000 0.827 124 V CB 1.146 33.017 31.823 0.080 0.000 1.018 124 V HN 0.011 nan 8.190 nan 0.000 0.432 125 Q N 3.152 122.989 119.800 0.062 0.000 2.451 125 Q HA 0.627 4.967 4.340 -0.000 0.000 0.281 125 Q C -0.860 175.183 176.000 0.073 0.000 1.099 125 Q CA -0.768 55.066 55.803 0.051 0.000 0.806 125 Q CB 3.302 32.059 28.738 0.032 0.000 1.419 125 Q HN 0.585 nan 8.270 nan 0.000 0.427 126 L N 0.726 121.989 121.223 0.066 0.000 2.397 126 L HA 0.420 4.759 4.340 -0.000 0.000 0.271 126 L C 1.041 177.967 176.870 0.094 0.000 1.148 126 L CA -0.459 54.428 54.840 0.078 0.000 0.825 126 L CB 0.343 42.441 42.059 0.064 0.000 1.117 126 L HN 0.633 nan 8.230 nan 0.000 0.456 127 G N 1.989 110.854 108.800 0.107 0.000 2.467 127 G HA2 0.398 4.358 3.960 -0.000 0.000 0.257 127 G HA3 0.398 4.358 3.960 -0.000 0.000 0.257 127 G C -0.430 174.532 174.900 0.103 0.000 1.227 127 G CA -0.400 44.777 45.100 0.129 0.000 0.835 127 G HN 0.336 nan 8.290 nan 0.000 0.556 128 V N 2.912 122.898 119.914 0.121 0.000 2.383 128 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 128 V C 0.433 176.566 176.094 0.063 0.000 1.036 128 V CA -0.383 61.971 62.300 0.089 0.000 0.889 128 V CB 0.953 32.842 31.823 0.111 0.000 0.985 128 V HN 0.495 nan 8.190 nan 0.000 0.459 129 L N 7.581 128.817 121.223 0.023 0.000 2.357 129 L HA 0.521 4.860 4.340 -0.000 0.000 0.273 129 L C -1.796 175.033 176.870 -0.068 0.000 1.080 129 L CA -1.703 53.123 54.840 -0.023 0.000 0.803 129 L CB 1.309 43.359 42.059 -0.014 0.000 1.174 129 L HN 0.448 nan 8.230 nan 0.000 0.443 130 P HA 0.139 nan 4.420 nan 0.000 0.273 130 P C -0.826 176.416 177.300 -0.098 0.000 1.250 130 P CA -0.629 62.342 63.100 -0.215 0.000 0.793 130 P CB 0.520 31.868 31.700 -0.586 0.000 1.011 131 R N 0.128 120.596 120.500 -0.052 0.000 2.590 131 R HA 0.306 4.646 4.340 -0.000 0.000 0.274 131 R C 0.326 176.606 176.300 -0.033 0.000 1.061 131 R CA -0.224 55.859 56.100 -0.028 0.000 1.081 131 R CB -0.430 29.864 30.300 -0.009 0.000 0.984 131 R HN 0.622 nan 8.270 nan 0.000 0.448 132 A N 1.194 123.999 122.820 -0.024 0.000 2.584 132 A HA 0.305 4.625 4.320 -0.000 0.000 0.239 132 A C 1.400 178.968 177.584 -0.026 0.000 1.043 132 A CA 1.054 53.076 52.037 -0.025 0.000 0.756 132 A CB -0.455 18.533 19.000 -0.019 0.000 0.963 132 A HN 0.926 nan 8.150 nan 0.000 0.511 133 G N 1.985 110.764 108.800 -0.036 0.000 2.225 133 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 133 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 133 G C 0.497 175.388 174.900 -0.016 0.000 0.988 133 G CA 0.487 45.566 45.100 -0.034 0.000 0.625 133 G HN 1.325 nan 8.290 nan 0.000 0.527 134 T N 2.853 117.407 114.554 0.000 0.000 2.829 134 T HA 0.458 4.808 4.350 -0.000 0.000 0.293 134 T C 0.499 175.234 174.700 0.059 0.000 0.970 134 T CA 0.366 62.489 62.100 0.038 0.000 1.168 134 T CB 0.891 69.803 68.868 0.073 0.000 0.911 134 T HN 0.257 nan 8.240 nan 0.000 0.535 135 I N 4.413 125.007 120.570 0.040 0.000 2.377 135 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 135 I C 0.329 176.460 176.117 0.023 0.000 0.987 135 I CA -0.887 60.431 61.300 0.031 0.000 1.185 135 I CB 1.318 39.321 38.000 0.004 0.000 1.341 135 I HN 0.487 nan 8.210 nan 0.000 0.455 136 L N 4.555 125.778 121.223 0.000 0.000 2.395 136 L HA 0.496 4.835 4.340 -0.000 0.000 0.269 136 L C 0.908 177.757 176.870 -0.035 0.000 1.133 136 L CA -0.419 54.391 54.840 -0.049 0.000 0.812 136 L CB 0.925 42.908 42.059 -0.126 0.000 1.125 136 L HN 0.703 nan 8.230 nan 0.000 0.452 137 A N 2.230 125.028 122.820 -0.037 0.000 2.366 137 A HA 0.133 4.452 4.320 -0.000 0.000 0.249 137 A C 0.090 177.652 177.584 -0.036 0.000 1.084 137 A CA -0.332 51.689 52.037 -0.027 0.000 0.794 137 A CB 0.002 18.988 19.000 -0.023 0.000 1.034 137 A HN 0.797 nan 8.150 nan 0.000 0.491 138 N N 0.411 119.093 118.700 -0.030 0.000 2.407 138 N HA -0.044 4.695 4.740 -0.000 0.000 0.250 138 N C 0.486 175.971 175.510 -0.041 0.000 1.236 138 N CA 1.438 54.465 53.050 -0.038 0.000 0.879 138 N CB -0.055 38.410 38.487 -0.037 0.000 1.088 138 N HN 0.776 nan 8.380 nan 0.000 0.450 139 N N 0.227 118.895 118.700 -0.052 0.000 2.747 139 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 139 N C -1.341 174.133 175.510 -0.060 0.000 1.107 139 N CA 0.921 53.937 53.050 -0.056 0.000 0.707 139 N CB -1.138 37.332 38.487 -0.027 0.000 1.054 139 N HN 0.440 nan 8.380 nan 0.000 0.555 140 S N 0.974 116.626 115.700 -0.080 0.000 2.564 140 S HA 0.290 4.760 4.470 -0.000 0.000 0.278 140 S C -2.246 172.292 174.600 -0.104 0.000 1.333 140 S CA -0.630 57.521 58.200 -0.081 0.000 1.048 140 S CB 1.035 64.169 63.200 -0.109 0.000 0.900 140 S HN 0.211 nan 8.310 nan 0.000 0.505 141 P HA 0.373 nan 4.420 nan 0.000 0.287 141 P C -1.081 176.256 177.300 0.061 0.000 1.307 141 P CA -0.248 62.890 63.100 0.063 0.000 0.777 141 P CB 0.001 31.850 31.700 0.249 0.000 0.883 142 c N 3.902 122.434 118.600 -0.113 0.000 3.090 142 c HA 0.565 5.135 4.570 -0.000 0.000 0.305 142 c C -0.876 173.099 174.090 -0.191 0.000 1.292 142 c CA -0.471 55.840 56.329 -0.030 0.000 1.482 142 c CB 1.465 43.871 42.510 -0.173 0.000 1.897 142 c HN 0.500 nan 8.230 nan 0.000 0.469 143 Y N 0.910 121.233 120.300 0.038 0.000 2.409 143 Y HA 0.656 5.206 4.550 -0.000 0.000 0.343 143 Y C 0.060 175.861 175.900 -0.166 0.000 0.973 143 Y CA -0.557 57.516 58.100 -0.046 0.000 1.064 143 Y CB 1.351 39.726 38.460 -0.142 0.000 1.207 143 Y HN 0.649 nan 8.280 nan 0.000 0.452 144 I N 3.775 124.356 120.570 0.019 0.000 2.385 144 I HA 0.489 4.659 4.170 -0.000 0.000 0.294 144 I C -0.382 175.687 176.117 -0.081 0.000 0.988 144 I CA -0.096 61.199 61.300 -0.009 0.000 1.265 144 I CB 0.823 38.893 38.000 0.118 0.000 1.388 144 I HN 0.782 nan 8.210 nan 0.000 0.480 145 T N 2.861 117.319 114.554 -0.160 0.000 2.908 145 T HA 0.950 5.300 4.350 -0.000 0.000 0.290 145 T C -0.307 174.292 174.700 -0.168 0.000 1.034 145 T CA -0.557 61.401 62.100 -0.237 0.000 1.010 145 T CB 1.893 70.505 68.868 -0.426 0.000 1.068 145 T HN 1.051 nan 8.240 nan 0.000 0.481 146 G N -0.096 108.554 108.800 -0.250 0.000 2.328 146 G HA2 0.333 4.292 3.960 -0.000 0.000 0.299 146 G HA3 0.333 4.292 3.960 -0.000 0.000 0.299 146 G C -0.992 173.781 174.900 -0.212 0.000 1.435 146 G CA -0.896 44.096 45.100 -0.181 0.000 0.865 146 G HN 0.688 nan 8.290 nan 0.000 0.601 147 W N 1.129 122.397 121.300 -0.054 0.000 3.325 147 W HA 0.367 5.027 4.660 -0.001 0.000 0.370 147 W C 1.181 177.664 176.519 -0.060 0.000 1.169 147 W CA -0.071 57.181 57.345 -0.155 0.000 1.874 147 W CB 0.693 29.878 29.460 -0.458 0.000 1.076 147 W HN 0.813 nan 8.180 nan 0.000 0.684 148 G N 0.980 109.917 108.800 0.227 0.000 2.683 148 G HA2 0.297 4.256 3.960 -0.000 0.000 0.260 148 G HA3 0.297 4.256 3.960 -0.000 0.000 0.260 148 G C 0.119 175.105 174.900 0.144 0.000 1.238 148 G CA -0.733 44.492 45.100 0.208 0.000 0.934 148 G HN -0.034 nan 8.290 nan 0.000 0.534 149 L N 0.028 121.329 121.223 0.130 0.000 2.559 149 L HA 0.020 4.359 4.340 -0.000 0.000 0.282 149 L C 1.968 178.887 176.870 0.081 0.000 1.232 149 L CA 0.489 55.389 54.840 0.100 0.000 0.885 149 L CB 0.317 42.431 42.059 0.091 0.000 1.131 149 L HN 0.783 nan 8.230 nan 0.000 0.498 150 T N -0.755 113.841 114.554 0.070 0.000 3.081 150 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 150 T C 0.776 175.507 174.700 0.052 0.000 1.100 150 T CA -0.067 62.068 62.100 0.058 0.000 1.038 150 T CB 0.245 69.145 68.868 0.054 0.000 0.962 150 T HN 0.471 nan 8.240 nan 0.000 0.516 151 R N 0.590 121.121 120.500 0.052 0.000 2.707 151 R HA 0.419 4.759 4.340 -0.000 0.000 0.272 151 R C -1.033 175.296 176.300 0.048 0.000 1.011 151 R CA -0.519 55.608 56.100 0.045 0.000 0.893 151 R CB 1.634 31.958 30.300 0.040 0.000 1.233 151 R HN 0.123 nan 8.270 nan 0.000 0.464 152 T N 3.146 117.725 114.554 0.042 0.000 2.867 152 T HA 0.017 4.366 4.350 -0.000 0.000 0.297 152 T C 0.583 175.307 174.700 0.041 0.000 0.989 152 T CA 0.341 62.466 62.100 0.042 0.000 1.159 152 T CB -0.087 68.801 68.868 0.034 0.000 0.928 152 T HN 0.473 nan 8.240 nan 0.000 0.538 153 N N 1.149 119.877 118.700 0.046 0.000 2.725 153 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 153 N C 0.595 176.132 175.510 0.045 0.000 1.103 153 N CA 1.082 54.159 53.050 0.044 0.000 0.707 153 N CB -1.136 37.372 38.487 0.035 0.000 1.043 153 N HN 0.834 nan 8.380 nan 0.000 0.553 154 G N -0.363 108.467 108.800 0.051 0.000 2.945 154 G HA2 0.546 4.506 3.960 -0.000 0.000 0.156 154 G HA3 0.546 4.506 3.960 -0.000 0.000 0.156 154 G C 0.010 174.945 174.900 0.058 0.000 1.375 154 G CA 0.102 45.232 45.100 0.050 0.000 1.039 154 G HN 0.331 nan 8.290 nan 0.000 0.586 155 Q N -1.163 118.675 119.800 0.062 0.000 2.484 155 Q HA 0.607 4.946 4.340 -0.000 0.000 0.285 155 Q C -0.884 175.166 176.000 0.083 0.000 1.097 155 Q CA -0.919 54.926 55.803 0.070 0.000 0.802 155 Q CB 1.736 30.510 28.738 0.059 0.000 1.444 155 Q HN 0.361 nan 8.270 nan 0.000 0.429 156 L N 1.250 122.531 121.223 0.097 0.000 2.499 156 L HA 0.286 4.626 4.340 -0.000 0.000 0.281 156 L C 0.383 177.311 176.870 0.097 0.000 1.234 156 L CA -0.110 54.798 54.840 0.114 0.000 0.839 156 L CB 0.228 42.359 42.059 0.120 0.000 1.104 156 L HN 0.835 nan 8.230 nan 0.000 0.500 157 A N 2.147 125.037 122.820 0.118 0.000 2.340 157 A HA 0.258 4.578 4.320 -0.000 0.000 0.268 157 A C 0.679 178.349 177.584 0.143 0.000 1.100 157 A CA -0.343 51.761 52.037 0.112 0.000 0.803 157 A CB 0.749 19.807 19.000 0.096 0.000 1.043 157 A HN 0.896 nan 8.150 nan 0.000 0.488 158 Q N -0.036 119.826 119.800 0.103 0.000 2.163 158 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 158 Q C 0.562 176.650 176.000 0.146 0.000 0.954 158 Q CA 1.366 57.223 55.803 0.091 0.000 0.851 158 Q CB -0.048 28.719 28.738 0.048 0.000 0.928 158 Q HN 0.913 nan 8.270 nan 0.000 0.459 159 T N -2.113 112.493 114.554 0.087 0.000 2.918 159 T HA 0.411 4.761 4.350 -0.000 0.000 0.286 159 T C -0.061 174.534 174.700 -0.175 0.000 1.026 159 T CA -0.865 61.191 62.100 -0.074 0.000 1.031 159 T CB 1.401 70.175 68.868 -0.157 0.000 1.046 159 T HN 0.067 nan 8.240 nan 0.000 0.479 160 L N 2.706 123.649 121.223 -0.467 0.000 2.601 160 L HA 0.084 4.423 4.340 -0.000 0.000 0.277 160 L C 0.140 176.823 176.870 -0.312 0.000 1.219 160 L CA 0.357 54.758 54.840 -0.733 0.000 0.915 160 L CB 0.399 42.135 42.059 -0.538 0.000 1.160 160 L HN 0.740 nan 8.230 nan 0.000 0.494 161 Q N 4.591 124.213 119.800 -0.297 0.000 2.248 161 Q HA 0.445 4.784 4.340 -0.000 0.000 0.263 161 Q C -0.919 175.029 176.000 -0.086 0.000 1.007 161 Q CA -0.535 55.202 55.803 -0.110 0.000 0.877 161 Q CB 2.344 31.047 28.738 -0.059 0.000 1.315 161 Q HN 0.636 nan 8.270 nan 0.000 0.454 162 Q N -0.818 118.991 119.800 0.014 0.000 2.379 162 Q HA 0.894 5.234 4.340 -0.000 0.000 0.278 162 Q C -1.712 174.386 176.000 0.164 0.000 1.068 162 Q CA -1.140 54.697 55.803 0.057 0.000 0.816 162 Q CB 2.239 31.043 28.738 0.111 0.000 1.387 162 Q HN 0.538 nan 8.270 nan 0.000 0.413 163 A N 1.489 124.436 122.820 0.211 0.000 2.515 163 A HA 0.534 4.854 4.320 -0.000 0.000 0.298 163 A C -2.132 175.566 177.584 0.189 0.000 1.059 163 A CA -0.661 51.503 52.037 0.212 0.000 0.698 163 A CB 1.400 20.468 19.000 0.113 0.000 1.289 163 A HN 0.693 nan 8.150 nan 0.000 0.404 164 Y N 1.819 122.076 120.300 -0.073 0.000 2.436 164 Y HA 0.553 5.103 4.550 -0.000 0.000 0.343 164 Y C -0.932 174.835 175.900 -0.223 0.000 1.008 164 Y CA -0.659 57.182 58.100 -0.432 0.000 1.241 164 Y CB 0.850 39.114 38.460 -0.326 0.000 1.153 164 Y HN 0.461 nan 8.280 nan 0.000 0.521 165 L N 10.494 131.354 121.223 -0.604 0.000 2.490 165 L HA 0.457 4.797 4.340 -0.000 0.000 0.256 165 L C -2.480 174.075 176.870 -0.525 0.000 1.089 165 L CA -2.102 52.486 54.840 -0.419 0.000 0.916 165 L CB 1.318 43.284 42.059 -0.155 0.000 1.188 165 L HN 0.490 nan 8.230 nan 0.000 0.476 166 P HA 0.068 nan 4.420 nan 0.000 0.271 166 P C 0.062 177.222 177.300 -0.233 0.000 1.216 166 P CA -0.025 62.803 63.100 -0.453 0.000 0.776 166 P CB 0.672 32.124 31.700 -0.413 0.000 0.881 167 T N 1.900 116.343 114.554 -0.186 0.000 2.932 167 T HA 0.150 4.500 4.350 -0.000 0.000 0.312 167 T C 0.031 174.689 174.700 -0.069 0.000 1.071 167 T CA 0.284 62.313 62.100 -0.118 0.000 1.128 167 T CB 0.000 68.788 68.868 -0.133 0.000 0.984 167 T HN 0.107 nan 8.240 nan 0.000 0.549 168 V N 5.506 125.400 119.914 -0.033 0.000 2.407 168 V HA 0.266 4.385 4.120 -0.000 0.000 0.291 168 V C 0.063 176.133 176.094 -0.041 0.000 1.018 168 V CA -1.132 61.145 62.300 -0.039 0.000 0.842 168 V CB 1.657 33.479 31.823 -0.001 0.000 0.996 168 V HN 1.011 nan 8.190 nan 0.000 0.426 169 D N 3.033 123.401 120.400 -0.053 0.000 2.369 169 D HA -0.069 4.571 4.640 -0.000 0.000 0.241 169 D C 1.077 177.377 176.300 0.001 0.000 1.271 169 D CA -0.188 53.807 54.000 -0.008 0.000 0.942 169 D CB 0.621 41.417 40.800 -0.007 0.000 1.129 169 D HN 0.442 nan 8.370 nan 0.000 0.476 170 Y N 0.425 120.696 120.300 -0.048 0.000 2.207 170 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 170 Y C 2.406 178.281 175.900 -0.043 0.000 1.156 170 Y CA 2.413 60.492 58.100 -0.035 0.000 1.182 170 Y CB -0.659 37.787 38.460 -0.024 0.000 0.979 170 Y HN 0.475 nan 8.280 nan 0.000 0.521 171 A N 0.111 122.820 122.820 -0.186 0.000 1.933 171 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 171 A C 2.289 179.706 177.584 -0.279 0.000 1.175 171 A CA 1.951 53.841 52.037 -0.246 0.000 0.628 171 A CB -0.968 17.980 19.000 -0.088 0.000 0.814 171 A HN 0.562 nan 8.150 nan 0.000 0.444 172 I N -1.586 118.817 120.570 -0.279 0.000 2.400 172 I HA -0.183 3.986 4.170 -0.000 0.000 0.248 172 I C 2.555 178.329 176.117 -0.571 0.000 1.109 172 I CA 0.756 61.800 61.300 -0.427 0.000 1.425 172 I CB -0.290 37.443 38.000 -0.445 0.000 1.094 172 I HN 0.479 nan 8.210 nan 0.000 0.425 173 c N 0.821 119.201 118.600 -0.367 0.000 2.450 173 c HA -0.075 4.495 4.570 -0.000 0.000 0.279 173 c C 3.032 177.116 174.090 -0.011 0.000 1.335 173 c CA 1.375 57.621 56.329 -0.139 0.000 1.749 173 c CB -0.997 41.517 42.510 0.007 0.000 1.963 173 c HN 0.611 nan 8.230 nan 0.000 0.501 174 S N 0.536 116.098 115.700 -0.230 0.000 2.631 174 S HA 0.092 4.562 4.470 -0.000 0.000 0.217 174 S C 0.596 175.139 174.600 -0.096 0.000 0.958 174 S CA 0.454 58.543 58.200 -0.185 0.000 0.920 174 S CB -0.614 62.252 63.200 -0.557 0.000 0.776 174 S HN 0.757 nan 8.310 nan 0.000 0.517 175 S N 1.539 117.195 115.700 -0.072 0.000 2.632 175 S HA 0.355 4.825 4.470 -0.000 0.000 0.267 175 S C 1.371 176.031 174.600 0.101 0.000 1.276 175 S CA -0.073 58.125 58.200 -0.003 0.000 0.998 175 S CB 1.223 64.410 63.200 -0.022 0.000 0.953 175 S HN 0.497 nan 8.310 nan 0.000 0.547 176 S N 1.327 117.072 115.700 0.075 0.000 2.383 176 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 176 S C 1.876 176.512 174.600 0.060 0.000 1.030 176 S CA 1.266 59.505 58.200 0.065 0.000 1.002 176 S CB -1.416 61.806 63.200 0.036 0.000 0.829 176 S HN 1.098 nan 8.310 nan 0.000 0.467 177 S N -0.266 115.487 115.700 0.089 0.000 2.481 177 S HA 0.116 4.586 4.470 -0.000 0.000 0.231 177 S C 1.028 175.539 174.600 -0.147 0.000 0.996 177 S CA 0.071 58.261 58.200 -0.016 0.000 0.942 177 S CB -0.549 62.646 63.200 -0.008 0.000 0.768 177 S HN 0.613 nan 8.310 nan 0.000 0.520 178 Y N -0.501 119.758 120.300 -0.069 0.000 3.115 178 Y HA 0.396 4.946 4.550 -0.000 0.000 0.252 178 Y C 1.540 177.365 175.900 -0.125 0.000 0.907 178 Y CA -0.385 57.657 58.100 -0.096 0.000 1.261 178 Y CB -0.551 37.917 38.460 0.013 0.000 1.128 178 Y HN 0.148 nan 8.280 nan 0.000 0.541 179 W N 0.273 121.696 121.300 0.204 0.000 3.211 179 W HA 0.340 5.000 4.660 -0.000 0.000 0.292 179 W C 1.247 177.823 176.519 0.096 0.000 1.268 179 W CA 0.794 58.220 57.345 0.135 0.000 1.702 179 W CB -0.054 29.497 29.460 0.152 0.000 1.092 179 W HN 0.669 nan 8.180 nan 0.000 0.643 180 G N 0.838 109.798 108.800 0.265 0.000 2.596 180 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.295 180 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.295 180 G C 1.088 176.084 174.900 0.161 0.000 1.240 180 G CA 0.629 45.825 45.100 0.160 0.000 0.985 180 G HN 0.069 nan 8.290 nan 0.000 0.555 181 S N 0.253 116.034 115.700 0.136 0.000 2.507 181 S HA 0.007 4.476 4.470 -0.000 0.000 0.235 181 S C 2.409 177.097 174.600 0.146 0.000 0.988 181 S CA 1.906 60.180 58.200 0.123 0.000 0.944 181 S CB -0.353 62.900 63.200 0.089 0.000 0.762 181 S HN 0.769 nan 8.310 nan 0.000 0.526 182 T N 1.251 115.927 114.554 0.203 0.000 2.788 182 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 182 T C 0.852 175.651 174.700 0.164 0.000 1.044 182 T CA 0.704 62.915 62.100 0.184 0.000 1.139 182 T CB -0.139 68.930 68.868 0.337 0.000 0.867 182 T HN 0.307 nan 8.240 nan 0.000 0.454 183 V N 1.645 121.665 119.914 0.177 0.000 2.546 183 V HA 0.516 4.636 4.120 -0.000 0.000 0.284 183 V C -0.449 175.779 176.094 0.224 0.000 1.050 183 V CA -0.605 61.773 62.300 0.131 0.000 0.981 183 V CB 1.333 33.193 31.823 0.062 0.000 0.990 183 V HN 0.070 nan 8.190 nan 0.000 0.474 184 K N 3.807 124.314 120.400 0.178 0.000 2.303 184 K HA 0.442 4.762 4.320 -0.000 0.000 0.233 184 K C 0.979 177.595 176.600 0.026 0.000 1.046 184 K CA -0.424 55.947 56.287 0.140 0.000 0.895 184 K CB 0.613 33.123 32.500 0.018 0.000 1.220 184 K HN 0.653 nan 8.250 nan 0.000 0.470 185 N N 0.012 118.535 118.700 -0.295 0.000 2.494 185 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 185 N C 0.139 175.510 175.510 -0.232 0.000 1.076 185 N CA 0.569 53.317 53.050 -0.503 0.000 0.908 185 N CB 0.275 38.324 38.487 -0.730 0.000 0.967 185 N HN 0.517 nan 8.380 nan 0.000 0.449 186 S N -0.309 115.292 115.700 -0.166 0.000 2.720 186 S HA 0.151 4.621 4.470 -0.000 0.000 0.222 186 S C 0.590 175.181 174.600 -0.015 0.000 0.958 186 S CA -0.048 58.079 58.200 -0.122 0.000 0.943 186 S CB -0.139 62.953 63.200 -0.180 0.000 0.779 186 S HN 0.171 nan 8.310 nan 0.000 0.526 187 M N 0.817 120.410 119.600 -0.010 0.000 2.644 187 M HA 0.538 5.018 4.480 -0.000 0.000 0.304 187 M C -1.366 174.961 176.300 0.046 0.000 1.215 187 M CA -0.775 54.538 55.300 0.023 0.000 0.871 187 M CB 2.592 35.183 32.600 -0.014 0.000 1.740 187 M HN -0.142 nan 8.290 nan 0.000 0.464 188 V N 0.774 120.736 119.914 0.080 0.000 2.513 188 V HA 0.442 4.561 4.120 -0.000 0.000 0.299 188 V C -0.792 175.387 176.094 0.142 0.000 1.035 188 V CA -0.755 61.593 62.300 0.081 0.000 0.889 188 V CB 1.730 33.565 31.823 0.020 0.000 0.988 188 V HN 0.951 nan 8.190 nan 0.000 0.440 189 c N 3.867 122.527 118.600 0.100 0.000 2.358 189 c HA 0.935 5.505 4.570 -0.000 0.000 0.342 189 c C 0.484 174.653 174.090 0.131 0.000 1.234 189 c CA -0.494 55.914 56.329 0.131 0.000 1.969 189 c CB 0.519 43.097 42.510 0.113 0.000 2.346 189 c HN 1.044 nan 8.230 nan 0.000 0.525 190 A N 2.552 125.500 122.820 0.213 0.000 2.488 190 A HA 0.908 5.228 4.320 -0.000 0.000 0.298 190 A C 0.058 177.713 177.584 0.119 0.000 1.044 190 A CA 0.502 52.590 52.037 0.085 0.000 0.693 190 A CB 0.928 19.899 19.000 -0.047 0.000 1.272 190 A HN 2.328 nan 8.150 nan 0.000 0.402 191 G N 1.039 109.859 108.800 0.033 0.000 2.601 191 G HA2 0.457 4.417 3.960 -0.000 0.000 0.224 191 G HA3 0.457 4.417 3.960 -0.000 0.000 0.224 191 G C 1.303 176.249 174.900 0.077 0.000 1.171 191 G CA 1.272 46.394 45.100 0.036 0.000 1.009 191 G HN 2.813 nan 8.290 nan 0.000 0.589 192 G N -0.379 108.469 108.800 0.080 0.000 2.141 192 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.242 192 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.242 192 G C 0.745 175.655 174.900 0.018 0.000 0.982 192 G CA 1.384 46.522 45.100 0.064 0.000 0.662 192 G HN 2.221 nan 8.290 nan 0.000 0.527 193 D N -0.152 120.260 120.400 0.019 0.000 2.349 193 D HA 0.356 4.996 4.640 -0.000 0.000 0.224 193 D C 1.891 178.189 176.300 -0.003 0.000 1.029 193 D CA 0.791 54.797 54.000 0.010 0.000 0.879 193 D CB -0.579 40.234 40.800 0.022 0.000 0.906 193 D HN 1.590 nan 8.370 nan 0.000 0.528 194 G N -0.841 107.954 108.800 -0.008 0.000 2.179 194 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 194 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 194 G C 0.848 175.751 174.900 0.004 0.000 0.977 194 G CA 0.456 45.549 45.100 -0.013 0.000 0.641 194 G HN 0.396 nan 8.290 nan 0.000 0.533 195 V N -1.029 118.895 119.914 0.017 0.000 3.058 195 V HA 0.423 4.543 4.120 -0.000 0.000 0.233 195 V C 1.168 177.285 176.094 0.037 0.000 1.255 195 V CA 1.115 63.431 62.300 0.027 0.000 1.267 195 V CB 0.420 32.262 31.823 0.031 0.000 1.049 195 V HN 0.220 nan 8.190 nan 0.000 0.486 196 R N 0.966 121.491 120.500 0.041 0.000 2.589 196 R HA 0.750 5.090 4.340 -0.000 0.000 0.293 196 R C -0.548 175.781 176.300 0.049 0.000 0.963 196 R CA 0.414 56.543 56.100 0.050 0.000 0.905 196 R CB 1.934 32.266 30.300 0.053 0.000 1.144 196 R HN 0.579 nan 8.270 nan 0.000 0.459 197 S N -0.427 115.308 115.700 0.057 0.000 2.627 197 S HA 0.585 5.054 4.470 -0.000 0.000 0.268 197 S C -0.456 174.182 174.600 0.064 0.000 1.130 197 S CA -0.814 57.425 58.200 0.063 0.000 0.819 197 S CB 0.770 64.004 63.200 0.057 0.000 1.100 197 S HN 0.680 nan 8.310 nan 0.000 0.465 198 G N -0.683 108.150 108.800 0.055 0.000 2.562 198 G HA2 0.605 4.564 3.960 -0.000 0.000 0.275 198 G HA3 0.605 4.564 3.960 -0.000 0.000 0.275 198 G C -0.265 174.658 174.900 0.039 0.000 1.196 198 G CA -0.224 44.899 45.100 0.038 0.000 0.908 198 G HN 1.212 nan 8.290 nan 0.000 0.524 199 c N -1.212 117.421 118.600 0.054 0.000 3.336 199 c HA 0.552 5.121 4.570 -0.000 0.000 0.339 199 c C -0.642 173.503 174.090 0.090 0.000 1.468 199 c CA -0.704 55.667 56.329 0.069 0.000 1.287 199 c CB 1.074 43.628 42.510 0.073 0.000 1.682 199 c HN 0.811 nan 8.230 nan 0.000 0.451 200 Q N 0.742 120.602 119.800 0.101 0.000 2.315 200 Q HA 0.417 4.756 4.340 -0.000 0.000 0.289 200 Q C 1.024 177.119 176.000 0.160 0.000 1.044 200 Q CA 2.091 57.968 55.803 0.124 0.000 0.920 200 Q CB 0.221 29.027 28.738 0.113 0.000 1.214 200 Q HN 1.510 nan 8.270 nan 0.000 0.392 201 G N 2.270 111.183 108.800 0.187 0.000 2.213 201 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 201 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 201 G C 0.450 175.542 174.900 0.319 0.000 0.991 201 G CA 0.182 45.444 45.100 0.268 0.000 0.629 201 G HN 0.636 nan 8.290 nan 0.000 0.517 202 D N 0.913 121.438 120.400 0.208 0.000 2.346 202 D HA 0.186 4.825 4.640 -0.000 0.000 0.206 202 D C 1.399 177.768 176.300 0.115 0.000 1.001 202 D CA 0.707 54.809 54.000 0.169 0.000 0.871 202 D CB 0.057 40.919 40.800 0.103 0.000 0.943 202 D HN 0.355 nan 8.370 nan 0.000 0.518 203 S N -0.344 115.415 115.700 0.098 0.000 2.573 203 S HA 0.261 4.731 4.470 -0.000 0.000 0.297 203 S C 1.577 176.157 174.600 -0.032 0.000 1.280 203 S CA 0.903 59.133 58.200 0.049 0.000 1.061 203 S CB 0.779 64.060 63.200 0.135 0.000 0.812 203 S HN 0.490 nan 8.310 nan 0.000 0.500 204 G N 2.255 111.009 108.800 -0.077 0.000 2.241 204 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 204 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 204 G C 0.430 175.321 174.900 -0.015 0.000 0.998 204 G CA -0.000 45.043 45.100 -0.095 0.000 0.621 204 G HN 1.132 nan 8.290 nan 0.000 0.519 205 G N 0.922 109.742 108.800 0.032 0.000 2.580 205 G HA2 0.636 4.595 3.960 -0.000 0.000 0.278 205 G HA3 0.636 4.595 3.960 -0.000 0.000 0.278 205 G C -1.903 172.998 174.900 0.001 0.000 1.212 205 G CA -0.330 44.794 45.100 0.040 0.000 0.939 205 G HN 0.355 nan 8.290 nan 0.000 0.513 206 P HA 0.229 nan 4.420 nan 0.000 0.277 206 P C -0.992 176.095 177.300 -0.356 0.000 1.240 206 P CA -0.424 62.491 63.100 -0.308 0.000 0.798 206 P CB 1.784 33.114 31.700 -0.616 0.000 0.979 207 L N 4.102 125.111 121.223 -0.355 0.000 2.316 207 L HA 0.355 4.695 4.340 -0.000 0.000 0.280 207 L C -0.294 176.402 176.870 -0.290 0.000 1.006 207 L CA -0.445 54.136 54.840 -0.431 0.000 0.836 207 L CB 0.175 41.731 42.059 -0.838 0.000 1.221 207 L HN 0.351 nan 8.230 nan 0.000 0.418 208 H N 4.470 123.474 119.070 -0.110 0.000 2.604 208 H HA 0.373 4.928 4.556 -0.000 0.000 0.306 208 H C -0.791 174.702 175.328 0.275 0.000 1.075 208 H CA -0.461 55.640 56.048 0.088 0.000 1.357 208 H CB 1.009 30.734 29.762 -0.062 0.000 1.426 208 H HN 0.579 nan 8.280 nan 0.000 0.470 209 c N 4.544 123.388 118.600 0.406 0.000 2.455 209 c HA 0.239 4.808 4.570 -0.000 0.000 0.320 209 c C 0.636 174.807 174.090 0.135 0.000 1.226 209 c CA -0.928 55.524 56.329 0.205 0.000 1.569 209 c CB 1.480 43.870 42.510 -0.199 0.000 2.200 209 c HN 0.702 nan 8.230 nan 0.000 0.491 210 L N 3.644 124.829 121.223 -0.064 0.000 2.315 210 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 210 L C -0.897 175.876 176.870 -0.162 0.000 1.089 210 L CA 0.444 55.066 54.840 -0.364 0.000 0.833 210 L CB 0.678 42.448 42.059 -0.481 0.000 1.170 210 L HN 0.548 nan 8.230 nan 0.000 0.442 211 V N 4.681 124.532 119.914 -0.105 0.000 2.482 211 V HA 0.247 4.367 4.120 -0.000 0.000 0.295 211 V C 0.061 176.136 176.094 -0.031 0.000 1.026 211 V CA -0.835 61.441 62.300 -0.039 0.000 0.856 211 V CB 1.576 33.425 31.823 0.044 0.000 1.001 211 V HN 0.938 nan 8.190 nan 0.000 0.424 212 N N 3.967 122.646 118.700 -0.035 0.000 2.705 212 N HA -0.212 4.527 4.740 -0.000 0.000 0.255 212 N C 1.085 176.573 175.510 -0.038 0.000 1.008 212 N CA 0.854 53.888 53.050 -0.027 0.000 0.742 212 N CB -0.675 37.807 38.487 -0.008 0.000 0.906 212 N HN 1.473 nan 8.380 nan 0.000 0.541 213 G N -0.849 107.910 108.800 -0.068 0.000 2.155 213 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.257 213 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.257 213 G C -0.154 174.692 174.900 -0.089 0.000 0.983 213 G CA 0.750 45.802 45.100 -0.080 0.000 0.676 213 G HN 0.672 nan 8.290 nan 0.000 0.528 214 Q N -0.835 118.910 119.800 -0.091 0.000 2.356 214 Q HA 0.609 4.949 4.340 -0.000 0.000 0.270 214 Q C -1.037 174.938 176.000 -0.041 0.000 1.058 214 Q CA -1.069 54.715 55.803 -0.032 0.000 0.802 214 Q CB 1.272 30.023 28.738 0.022 0.000 1.303 214 Q HN 0.199 nan 8.270 nan 0.000 0.444 215 Y N 1.070 121.446 120.300 0.127 0.000 2.335 215 Y HA 0.523 5.073 4.550 -0.000 0.000 0.331 215 Y C 0.221 176.251 175.900 0.217 0.000 1.094 215 Y CA 0.175 58.400 58.100 0.209 0.000 1.253 215 Y CB 1.571 40.201 38.460 0.283 0.000 1.203 215 Y HN 0.642 nan 8.280 nan 0.000 0.508 216 A N 2.522 125.582 122.820 0.400 0.000 2.413 216 A HA 0.728 5.047 4.320 -0.000 0.000 0.307 216 A C -1.382 176.417 177.584 0.358 0.000 1.087 216 A CA -0.819 51.410 52.037 0.319 0.000 0.750 216 A CB 1.034 20.182 19.000 0.247 0.000 1.296 216 A HN 0.459 nan 8.150 nan 0.000 0.423 217 V N 3.341 123.369 119.914 0.190 0.000 2.356 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.258 217 V C 0.806 176.910 176.094 0.016 0.000 1.065 217 V CA 0.076 62.425 62.300 0.082 0.000 0.935 217 V CB -0.517 31.320 31.823 0.023 0.000 1.061 217 V HN 1.005 nan 8.190 nan 0.000 0.484 218 H N 3.087 122.134 119.070 -0.038 0.000 2.562 218 H HA 0.261 4.817 4.556 -0.000 0.000 0.267 218 H C 1.095 176.381 175.328 -0.070 0.000 0.959 218 H CA 0.687 56.709 56.048 -0.044 0.000 1.204 218 H CB 1.396 31.120 29.762 -0.063 0.000 1.430 218 H HN 0.685 nan 8.280 nan 0.000 0.545 219 G N 0.570 109.354 108.800 -0.027 0.000 2.620 219 G HA2 0.441 4.401 3.960 -0.000 0.000 0.301 219 G HA3 0.441 4.401 3.960 -0.000 0.000 0.301 219 G C -1.288 173.671 174.900 0.098 0.000 1.347 219 G CA -0.347 44.756 45.100 0.005 0.000 0.971 219 G HN -0.028 nan 8.290 nan 0.000 0.488 220 V N 1.418 121.430 119.914 0.163 0.000 2.370 220 V HA 0.365 4.485 4.120 -0.000 0.000 0.283 220 V C 0.510 176.696 176.094 0.155 0.000 1.023 220 V CA -0.608 61.755 62.300 0.105 0.000 0.857 220 V CB 1.411 33.228 31.823 -0.009 0.000 0.985 220 V HN 0.807 nan 8.190 nan 0.000 0.443 221 T N 3.615 118.243 114.554 0.124 0.000 2.902 221 T HA 0.115 4.465 4.350 -0.000 0.000 0.301 221 T C 0.981 175.594 174.700 -0.145 0.000 1.012 221 T CA 0.553 62.546 62.100 -0.178 0.000 1.151 221 T CB 1.190 69.982 68.868 -0.127 0.000 0.946 221 T HN 0.815 nan 8.240 nan 0.000 0.542 222 S N 2.111 117.657 115.700 -0.257 0.000 2.979 222 S HA 0.462 4.931 4.470 -0.000 0.000 0.243 222 S C -0.224 174.433 174.600 0.094 0.000 1.036 222 S CA -0.399 57.802 58.200 0.002 0.000 0.846 222 S CB 0.201 63.414 63.200 0.020 0.000 0.806 222 S HN 0.686 nan 8.310 nan 0.000 0.568 223 F N 1.124 120.940 119.950 -0.223 0.000 2.686 223 F HA 0.796 5.323 4.527 -0.000 0.000 0.311 223 F C -0.970 174.751 175.800 -0.132 0.000 1.128 223 F CA -1.202 56.693 58.000 -0.176 0.000 0.946 223 F CB 1.341 40.230 39.000 -0.185 0.000 1.336 223 F HN 0.075 nan 8.300 nan 0.000 0.457 224 V N -1.422 118.648 119.914 0.260 0.000 3.158 224 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 224 V C -0.092 176.322 176.094 0.535 0.000 1.181 224 V CA -0.836 61.659 62.300 0.324 0.000 1.054 224 V CB 0.989 32.910 31.823 0.164 0.000 1.085 224 V HN 1.173 nan 8.190 nan 0.000 0.446 225 S N -0.057 115.935 115.700 0.486 0.000 2.549 225 S HA 0.188 4.658 4.470 -0.000 0.000 0.286 225 S C 1.240 175.950 174.600 0.184 0.000 1.314 225 S CA 0.197 58.583 58.200 0.311 0.000 1.062 225 S CB 0.190 63.398 63.200 0.013 0.000 0.865 225 S HN 0.796 nan 8.310 nan 0.000 0.498 226 R N 2.931 123.521 120.500 0.150 0.000 2.139 226 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 226 R C 1.804 178.130 176.300 0.043 0.000 1.145 226 R CA 1.798 57.945 56.100 0.078 0.000 0.976 226 R CB -0.389 29.944 30.300 0.054 0.000 0.866 226 R HN 0.694 nan 8.270 nan 0.000 0.449 227 L N -0.854 120.380 121.223 0.019 0.000 2.376 227 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 227 L C 1.013 177.886 176.870 0.005 0.000 1.133 227 L CA 0.454 55.291 54.840 -0.004 0.000 0.816 227 L CB -0.091 41.943 42.059 -0.041 0.000 0.933 227 L HN 0.326 nan 8.230 nan 0.000 0.449 228 G N -3.152 105.663 108.800 0.025 0.000 2.347 228 G HA2 0.064 4.024 3.960 -0.000 0.000 0.303 228 G HA3 0.064 4.024 3.960 -0.000 0.000 0.303 228 G C -0.252 174.676 174.900 0.048 0.000 1.481 228 G CA -0.463 44.655 45.100 0.030 0.000 0.914 228 G HN -0.189 nan 8.290 nan 0.000 0.638 229 c N 0.173 118.803 118.600 0.051 0.000 2.508 229 c HA 0.088 4.657 4.570 -0.000 0.000 0.280 229 c C 1.464 175.585 174.090 0.050 0.000 1.262 229 c CA 1.024 57.390 56.329 0.061 0.000 1.706 229 c CB -0.824 41.720 42.510 0.057 0.000 2.078 229 c HN 0.787 nan 8.230 nan 0.000 0.480 230 N N 1.332 120.053 118.700 0.034 0.000 2.602 230 N HA 0.289 5.029 4.740 -0.000 0.000 0.238 230 N C -1.237 174.273 175.510 -0.001 0.000 1.084 230 N CA 0.277 53.340 53.050 0.023 0.000 0.952 230 N CB 0.538 39.039 38.487 0.024 0.000 1.244 230 N HN 0.229 nan 8.380 nan 0.000 0.512 231 V N 1.575 121.479 119.914 -0.018 0.000 2.448 231 V HA 0.261 4.381 4.120 -0.000 0.000 0.295 231 V C 0.403 176.442 176.094 -0.092 0.000 1.025 231 V CA -0.750 61.513 62.300 -0.063 0.000 0.859 231 V CB 1.717 33.484 31.823 -0.093 0.000 0.988 231 V HN 0.534 nan 8.190 nan 0.000 0.431 232 T N 5.821 120.314 114.554 -0.102 0.000 2.871 232 T HA 0.149 4.498 4.350 -0.000 0.000 0.296 232 T C 0.963 175.523 174.700 -0.232 0.000 0.998 232 T CA 0.364 62.387 62.100 -0.128 0.000 1.162 232 T CB -0.184 68.617 68.868 -0.112 0.000 0.947 232 T HN 0.768 nan 8.240 nan 0.000 0.536 233 R N 0.526 120.852 120.500 -0.291 0.000 3.951 233 R HA -0.128 4.211 4.340 -0.000 0.000 0.352 233 R C -0.402 175.614 176.300 -0.474 0.000 1.178 233 R CA 0.738 56.487 56.100 -0.584 0.000 0.949 233 R CB -0.838 28.949 30.300 -0.855 0.000 1.452 233 R HN 0.406 nan 8.270 nan 0.000 0.540 234 K N 0.343 120.568 120.400 -0.292 0.000 2.606 234 K HA 0.285 4.605 4.320 -0.000 0.000 0.196 234 K C -2.578 174.096 176.600 0.122 0.000 1.048 234 K CA -1.888 54.192 56.287 -0.346 0.000 1.017 234 K CB 1.526 33.726 32.500 -0.500 0.000 1.413 234 K HN -0.054 nan 8.250 nan 0.000 0.568 235 P HA -0.063 nan 4.420 nan 0.000 0.267 235 P C -0.096 177.396 177.300 0.320 0.000 1.195 235 P CA 0.355 63.646 63.100 0.318 0.000 0.773 235 P CB 0.390 32.289 31.700 0.331 0.000 0.837 236 T N 1.219 115.864 114.554 0.151 0.000 2.930 236 T HA 0.228 4.577 4.350 -0.000 0.000 0.306 236 T C 0.129 174.660 174.700 -0.281 0.000 1.045 236 T CA -0.054 62.002 62.100 -0.073 0.000 1.134 236 T CB 0.094 68.903 68.868 -0.099 0.000 0.961 236 T HN 0.052 nan 8.240 nan 0.000 0.545 237 V N 3.943 123.415 119.914 -0.737 0.000 2.495 237 V HA 0.600 4.720 4.120 -0.000 0.000 0.298 237 V C -0.809 174.734 176.094 -0.919 0.000 1.031 237 V CA -0.804 60.983 62.300 -0.854 0.000 0.871 237 V CB 1.139 31.950 31.823 -1.687 0.000 0.988 237 V HN 0.717 nan 8.190 nan 0.000 0.432 238 F N 0.608 120.377 119.950 -0.302 0.000 2.546 238 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 238 F C 0.737 176.463 175.800 -0.124 0.000 1.076 238 F CA -0.829 57.069 58.000 -0.171 0.000 0.928 238 F CB 1.741 40.675 39.000 -0.109 0.000 1.189 238 F HN 0.302 nan 8.300 nan 0.000 0.465 239 T N 2.065 116.670 114.554 0.085 0.000 2.853 239 T HA 0.114 4.463 4.350 -0.000 0.000 0.298 239 T C 0.306 175.079 174.700 0.122 0.000 0.978 239 T CA -0.293 61.838 62.100 0.051 0.000 1.152 239 T CB 0.125 68.948 68.868 -0.074 0.000 0.914 239 T HN 0.446 nan 8.240 nan 0.000 0.539 240 R N 3.817 124.410 120.500 0.155 0.000 2.272 240 R HA 0.190 4.529 4.340 -0.000 0.000 0.334 240 R C 1.065 177.492 176.300 0.212 0.000 1.117 240 R CA -0.285 55.897 56.100 0.138 0.000 0.966 240 R CB -0.109 30.235 30.300 0.074 0.000 1.049 240 R HN 0.525 nan 8.270 nan 0.000 0.477 241 V N 2.852 122.854 119.914 0.147 0.000 2.380 241 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 241 V C 2.154 178.326 176.094 0.130 0.000 1.063 241 V CA 2.344 64.738 62.300 0.157 0.000 1.055 241 V CB -0.428 31.418 31.823 0.038 0.000 0.657 241 V HN 0.909 nan 8.190 nan 0.000 0.455 242 S N 0.685 116.398 115.700 0.022 0.000 2.507 242 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 242 S C 1.804 176.381 174.600 -0.039 0.000 0.988 242 S CA 0.930 59.117 58.200 -0.022 0.000 0.944 242 S CB -0.281 62.888 63.200 -0.052 0.000 0.762 242 S HN 0.580 nan 8.310 nan 0.000 0.526 243 A N -0.134 122.639 122.820 -0.077 0.000 2.208 243 A HA 0.328 4.648 4.320 -0.000 0.000 0.209 243 A C 0.912 178.206 177.584 -0.483 0.000 1.161 243 A CA 0.227 52.077 52.037 -0.313 0.000 0.782 243 A CB -0.449 18.269 19.000 -0.470 0.000 0.816 243 A HN 0.647 nan 8.150 nan 0.000 0.477 244 Y N -1.226 119.112 120.300 0.065 0.000 2.682 244 Y HA 0.267 4.816 4.550 -0.000 0.000 0.251 244 Y C 1.417 177.427 175.900 0.183 0.000 1.172 244 Y CA -0.867 57.333 58.100 0.166 0.000 1.186 244 Y CB 0.376 38.958 38.460 0.203 0.000 1.216 244 Y HN 0.129 nan 8.280 nan 0.000 0.540 245 I N -0.620 120.048 120.570 0.164 0.000 2.226 245 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 245 I C 2.027 178.189 176.117 0.074 0.000 1.100 245 I CA 1.310 62.668 61.300 0.096 0.000 1.374 245 I CB -1.153 36.865 38.000 0.031 0.000 1.057 245 I HN 0.125 nan 8.210 nan 0.000 0.413 246 S N -0.164 115.584 115.700 0.079 0.000 2.383 246 S HA -0.220 4.249 4.470 -0.000 0.000 0.227 246 S C 1.696 176.336 174.600 0.067 0.000 1.026 246 S CA 1.124 59.354 58.200 0.049 0.000 0.981 246 S CB -0.499 62.729 63.200 0.048 0.000 0.818 246 S HN 0.603 nan 8.310 nan 0.000 0.472 247 W N 2.432 123.742 121.300 0.016 0.000 2.355 247 W HA -0.033 4.627 4.660 -0.000 0.000 0.309 247 W C 1.673 178.165 176.519 -0.045 0.000 1.206 247 W CA 0.910 58.257 57.345 0.004 0.000 1.284 247 W CB -0.534 28.999 29.460 0.122 0.000 1.145 247 W HN 0.168 nan 8.180 nan 0.000 0.502 248 I N 1.191 121.711 120.570 -0.083 0.000 2.127 248 I HA -0.429 3.741 4.170 -0.000 0.000 0.241 248 I C 2.181 178.046 176.117 -0.419 0.000 1.075 248 I CA 1.809 62.907 61.300 -0.335 0.000 1.334 248 I CB -0.855 37.105 38.000 -0.066 0.000 1.040 248 I HN 0.056 nan 8.210 nan 0.000 0.405 249 N N 0.999 119.549 118.700 -0.250 0.000 2.166 249 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 249 N C 1.513 176.856 175.510 -0.279 0.000 1.019 249 N CA 1.158 54.065 53.050 -0.239 0.000 0.856 249 N CB -0.628 37.779 38.487 -0.135 0.000 0.993 249 N HN 0.403 nan 8.380 nan 0.000 0.426 250 N N 0.544 119.072 118.700 -0.286 0.000 2.244 250 N HA -0.055 4.684 4.740 -0.000 0.000 0.183 250 N C 1.810 177.095 175.510 -0.374 0.000 1.016 250 N CA 0.441 53.327 53.050 -0.272 0.000 0.866 250 N CB -0.225 38.129 38.487 -0.220 0.000 0.980 250 N HN 0.073 nan 8.380 nan 0.000 0.430 251 V N 1.556 121.112 119.914 -0.597 0.000 2.323 251 V HA -0.093 4.026 4.120 -0.000 0.000 0.244 251 V C 2.265 177.987 176.094 -0.621 0.000 1.041 251 V CA 1.029 62.941 62.300 -0.647 0.000 1.025 251 V CB -0.305 30.933 31.823 -0.976 0.000 0.656 251 V HN 0.165 nan 8.190 nan 0.000 0.451 252 I N 0.689 120.802 120.570 -0.762 0.000 2.252 252 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 252 I C 2.690 178.624 176.117 -0.306 0.000 1.102 252 I CA 1.404 62.240 61.300 -0.775 0.000 1.385 252 I CB -0.626 36.905 38.000 -0.782 0.000 1.064 252 I HN 0.274 nan 8.210 nan 0.000 0.414 253 A N 0.757 123.424 122.820 -0.254 0.000 1.948 253 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 253 A C 2.372 179.903 177.584 -0.089 0.000 1.177 253 A CA 2.367 54.321 52.037 -0.138 0.000 0.636 253 A CB -0.690 18.229 19.000 -0.136 0.000 0.815 253 A HN 0.548 nan 8.150 nan 0.000 0.449 254 S N -1.412 114.223 115.700 -0.107 0.000 2.535 254 S HA 0.167 4.637 4.470 -0.000 0.000 0.214 254 S C 0.605 175.214 174.600 0.015 0.000 0.980 254 S CA -0.447 57.724 58.200 -0.048 0.000 0.907 254 S CB -0.037 63.124 63.200 -0.065 0.000 0.790 254 S HN 0.511 nan 8.310 nan 0.000 0.510 255 N N 0.000 118.746 118.700 0.077 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.179 53.050 0.215 0.000 0.885 255 N CB 0.000 38.724 38.487 0.396 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667