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 1elg_1_A 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 0.000 176.122 176.094 0.047 0.000 1.182 16 V CA 0.000 62.326 62.300 0.044 0.000 1.235 16 V CB 0.000 31.835 31.823 0.020 0.000 1.184 17 V N 3.271 123.215 119.914 0.050 0.000 2.509 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.284 17 V C 1.335 177.459 176.094 0.050 0.000 1.047 17 V CA 0.926 63.255 62.300 0.048 0.000 0.952 17 V CB 1.181 33.032 31.823 0.046 0.000 0.988 17 V HN 1.646 nan 8.190 nan 0.000 0.469 18 G N 3.478 112.307 108.800 0.048 0.000 2.198 18 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.260 18 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.260 18 G C 0.479 175.418 174.900 0.065 0.000 1.025 18 G CA 0.105 45.237 45.100 0.053 0.000 0.769 18 G HN 1.327 nan 8.290 nan 0.000 0.507 19 G N -1.042 107.795 108.800 0.062 0.000 2.557 19 G HA2 0.839 4.799 3.960 -0.000 0.000 0.292 19 G HA3 0.839 4.799 3.960 -0.000 0.000 0.292 19 G C 0.270 175.214 174.900 0.073 0.000 1.237 19 G CA 0.564 45.708 45.100 0.073 0.000 0.978 19 G HN 1.334 nan 8.290 nan 0.000 0.498 20 T N -2.481 112.126 114.554 0.088 0.000 2.916 20 T HA 0.535 4.884 4.350 -0.000 0.000 0.292 20 T C -0.404 174.336 174.700 0.067 0.000 1.055 20 T CA -0.770 61.377 62.100 0.078 0.000 1.009 20 T CB 2.257 71.182 68.868 0.095 0.000 1.118 20 T HN 0.551 nan 8.240 nan 0.000 0.497 21 E N 0.803 121.039 120.200 0.060 0.000 2.324 21 E HA 0.440 4.789 4.350 -0.000 0.000 0.271 21 E C 0.209 176.867 176.600 0.097 0.000 1.028 21 E CA -0.677 55.760 56.400 0.061 0.000 0.890 21 E CB 0.490 30.231 29.700 0.069 0.000 1.004 21 E HN 0.852 nan 8.360 nan 0.000 0.431 22 A N 4.538 127.433 122.820 0.124 0.000 2.407 22 A HA 0.086 4.406 4.320 -0.000 0.000 0.248 22 A C 0.013 177.698 177.584 0.169 0.000 1.082 22 A CA -0.287 51.856 52.037 0.176 0.000 0.785 22 A CB 0.500 19.662 19.000 0.270 0.000 1.020 22 A HN 0.761 nan 8.150 nan 0.000 0.489 23 Q N -0.013 119.793 119.800 0.011 0.000 2.421 23 Q HA 0.183 4.523 4.340 -0.000 0.000 0.255 23 Q C 1.245 177.170 176.000 -0.125 0.000 1.013 23 Q CA 0.238 55.998 55.803 -0.071 0.000 0.895 23 Q CB 0.565 29.216 28.738 -0.144 0.000 1.271 23 Q HN 0.712 nan 8.270 nan 0.000 0.460 24 R N 1.120 121.471 120.500 -0.249 0.000 2.120 24 R HA -0.134 4.205 4.340 -0.000 0.000 0.234 24 R C 0.612 176.897 176.300 -0.025 0.000 1.123 24 R CA 1.468 57.385 56.100 -0.305 0.000 0.975 24 R CB -0.221 29.943 30.300 -0.227 0.000 0.866 24 R HN 0.612 nan 8.270 nan 0.000 0.446 25 N N -0.574 118.070 118.700 -0.092 0.000 2.234 25 N HA 0.079 4.819 4.740 -0.000 0.000 0.227 25 N C 0.479 175.822 175.510 -0.278 0.000 1.151 25 N CA -0.066 52.892 53.050 -0.153 0.000 0.865 25 N CB 0.659 39.001 38.487 -0.242 0.000 1.066 25 N HN -0.125 nan 8.380 nan 0.000 0.515 26 S N -0.474 114.986 115.700 -0.400 0.000 2.395 26 S HA 0.074 4.543 4.470 -0.000 0.000 0.225 26 S C -0.269 173.715 174.600 -1.027 0.000 1.027 26 S CA 0.497 58.182 58.200 -0.858 0.000 0.965 26 S CB -0.146 62.324 63.200 -1.217 0.000 0.812 26 S HN 0.592 nan 8.310 nan 0.000 0.482 27 W N 1.930 123.114 121.300 -0.193 0.000 1.950 27 W HA 0.371 5.031 4.660 -0.000 0.000 0.289 27 W C -2.245 174.246 176.519 -0.046 0.000 0.883 27 W CA -1.555 55.663 57.345 -0.211 0.000 2.031 27 W CB 0.612 29.910 29.460 -0.270 0.000 2.266 27 W HN 0.076 nan 8.180 nan 0.000 0.400 28 P HA -0.123 nan 4.420 nan 0.000 0.237 28 P C 1.364 178.756 177.300 0.153 0.000 1.178 28 P CA 1.258 64.428 63.100 0.116 0.000 0.766 28 P CB 0.307 32.023 31.700 0.026 0.000 0.876 29 S N -2.013 113.802 115.700 0.192 0.000 2.548 29 S HA 0.019 4.488 4.470 -0.000 0.000 0.215 29 S C 1.084 175.806 174.600 0.204 0.000 0.976 29 S CA -0.295 58.016 58.200 0.184 0.000 0.908 29 S CB -0.669 62.646 63.200 0.192 0.000 0.781 29 S HN 0.034 nan 8.310 nan 0.000 0.519 30 Q N 1.969 121.917 119.800 0.247 0.000 2.311 30 Q HA 0.462 4.802 4.340 -0.000 0.000 0.272 30 Q C -0.400 175.771 176.000 0.284 0.000 1.012 30 Q CA -0.108 55.842 55.803 0.244 0.000 0.891 30 Q CB 0.283 29.144 28.738 0.206 0.000 1.201 30 Q HN 0.633 nan 8.270 nan 0.000 0.391 31 I N -0.286 120.456 120.570 0.286 0.000 3.002 31 I HA 0.677 4.847 4.170 -0.000 0.000 0.310 31 I C -0.734 175.607 176.117 0.374 0.000 1.087 31 I CA -0.816 60.647 61.300 0.271 0.000 1.017 31 I CB 2.411 40.492 38.000 0.136 0.000 1.226 31 I HN 0.438 nan 8.210 nan 0.000 0.443 32 S N 3.589 119.414 115.700 0.208 0.000 2.433 32 S HA 0.668 5.138 4.470 -0.000 0.000 0.310 32 S C -0.873 173.762 174.600 0.059 0.000 1.097 32 S CA -0.558 57.723 58.200 0.135 0.000 1.103 32 S CB 0.595 63.660 63.200 -0.225 0.000 0.992 32 S HN 0.724 nan 8.310 nan 0.000 0.469 33 L N 5.735 126.977 121.223 0.031 0.000 2.264 33 L HA 0.545 4.885 4.340 -0.000 0.000 0.289 33 L C -0.474 176.435 176.870 0.065 0.000 1.044 33 L CA 0.445 55.302 54.840 0.028 0.000 0.807 33 L CB 1.049 43.093 42.059 -0.024 0.000 1.192 33 L HN 0.751 nan 8.230 nan 0.000 0.425 34 Q N 4.392 124.311 119.800 0.198 0.000 2.394 34 Q HA 0.467 4.807 4.340 -0.000 0.000 0.273 34 Q C -1.668 174.649 176.000 0.530 0.000 1.089 34 Q CA -0.765 55.206 55.803 0.280 0.000 0.812 34 Q CB 2.578 31.423 28.738 0.179 0.000 1.353 34 Q HN 0.649 nan 8.270 nan 0.000 0.438 35 Y N -1.705 118.789 120.300 0.323 0.000 2.509 35 Y HA 0.682 5.231 4.550 -0.001 0.000 0.341 35 Y C -0.617 175.294 175.900 0.018 0.000 1.038 35 Y CA -1.626 56.553 58.100 0.132 0.000 1.089 35 Y CB 0.987 39.324 38.460 -0.205 0.000 1.241 35 Y HN 0.517 nan 8.280 nan 0.000 0.468 36 R N 1.657 121.952 120.500 -0.342 0.000 2.401 36 R HA 0.410 4.750 4.340 -0.000 0.000 0.299 36 R C -0.885 175.137 176.300 -0.463 0.000 1.064 36 R CA 0.335 55.888 56.100 -0.912 0.000 1.000 36 R CB 0.320 30.045 30.300 -0.960 0.000 0.973 36 R HN 0.763 nan 8.270 nan 0.000 0.438 37 S N 3.632 119.019 115.700 -0.521 0.000 2.745 37 S HA 0.516 4.986 4.470 -0.000 0.000 0.283 37 S C 0.375 174.819 174.600 -0.260 0.000 1.170 37 S CA 0.239 58.260 58.200 -0.297 0.000 1.119 37 S CB 0.485 63.462 63.200 -0.371 0.000 1.035 37 S HN 1.053 nan 8.310 nan 0.000 0.483 38 G N 4.319 113.001 108.800 -0.197 0.000 2.601 38 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.306 38 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.306 38 G C 0.937 175.711 174.900 -0.210 0.000 1.172 38 G CA 0.691 45.694 45.100 -0.162 0.000 0.966 38 G HN 1.081 nan 8.290 nan 0.000 0.542 39 S N 0.746 116.337 115.700 -0.182 0.000 2.524 39 S HA 0.496 4.965 4.470 -0.000 0.000 0.215 39 S C 0.898 175.371 174.600 -0.212 0.000 0.986 39 S CA 0.945 59.038 58.200 -0.178 0.000 0.911 39 S CB 0.320 63.456 63.200 -0.106 0.000 0.805 39 S HN 1.446 nan 8.310 nan 0.000 0.501 40 S N -0.118 115.432 115.700 -0.251 0.000 2.759 40 S HA 0.758 5.228 4.470 -0.000 0.000 0.310 40 S C -1.367 172.987 174.600 -0.409 0.000 1.123 40 S CA -0.931 57.143 58.200 -0.210 0.000 0.959 40 S CB 0.746 63.882 63.200 -0.106 0.000 1.172 40 S HN 0.382 nan 8.310 nan 0.000 0.539 41 W N -0.180 121.020 121.300 -0.167 0.000 2.702 41 W HA 0.728 5.388 4.660 -0.000 0.000 0.331 41 W C -0.266 176.107 176.519 -0.243 0.000 1.049 41 W CA -0.599 56.618 57.345 -0.213 0.000 1.230 41 W CB 2.029 31.408 29.460 -0.136 0.000 1.408 41 W HN 0.960 nan 8.180 nan 0.000 0.492 42 A N 1.891 124.603 122.820 -0.180 0.000 2.343 42 A HA 0.462 4.782 4.320 -0.000 0.000 0.316 42 A C -1.370 176.178 177.584 -0.061 0.000 1.104 42 A CA -0.821 51.087 52.037 -0.214 0.000 0.768 42 A CB 0.494 19.205 19.000 -0.482 0.000 1.213 42 A HN 0.755 nan 8.150 nan 0.000 0.456 43 H N 1.225 120.289 119.070 -0.011 0.000 2.886 43 H HA 0.338 4.893 4.556 -0.001 0.000 0.329 43 H C 0.949 176.391 175.328 0.190 0.000 1.044 43 H CA 1.779 57.860 56.048 0.055 0.000 1.456 43 H CB 1.101 30.841 29.762 -0.036 0.000 1.464 43 H HN 0.589 nan 8.280 nan 0.000 0.573 44 T N 2.920 117.337 114.554 -0.228 0.000 2.989 44 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 44 T C -0.351 174.241 174.700 -0.179 0.000 0.981 44 T CA 0.468 62.567 62.100 -0.002 0.000 0.980 44 T CB 0.184 69.227 68.868 0.291 0.000 1.133 44 T HN 0.608 nan 8.240 nan 0.000 0.489 45 c N 0.175 118.541 118.600 -0.392 0.000 3.288 45 c HA 0.810 5.379 4.570 -0.000 0.000 0.318 45 c C 0.811 174.888 174.090 -0.021 0.000 1.356 45 c CA -0.993 55.251 56.329 -0.142 0.000 1.359 45 c CB 1.264 43.707 42.510 -0.113 0.000 1.688 45 c HN 0.566 nan 8.230 nan 0.000 0.467 46 G N -0.211 108.682 108.800 0.156 0.000 2.537 46 G HA2 0.787 4.746 3.960 -0.000 0.000 0.297 46 G HA3 0.787 4.746 3.960 -0.000 0.000 0.297 46 G C -0.250 174.711 174.900 0.103 0.000 1.310 46 G CA 0.219 45.464 45.100 0.243 0.000 1.027 46 G HN 1.413 nan 8.290 nan 0.000 0.505 47 G N -2.379 106.494 108.800 0.122 0.000 2.506 47 G HA2 0.538 4.498 3.960 -0.000 0.000 0.292 47 G HA3 0.538 4.498 3.960 -0.000 0.000 0.292 47 G C -1.386 173.568 174.900 0.090 0.000 1.425 47 G CA -0.378 44.762 45.100 0.066 0.000 0.788 47 G HN 0.703 nan 8.290 nan 0.000 0.490 48 T N 0.519 115.117 114.554 0.073 0.000 2.848 48 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 48 T C -0.660 174.098 174.700 0.096 0.000 0.995 48 T CA -0.368 61.785 62.100 0.089 0.000 0.970 48 T CB 1.748 70.654 68.868 0.065 0.000 0.976 48 T HN 0.565 nan 8.240 nan 0.000 0.441 49 L N 5.335 126.622 121.223 0.107 0.000 2.361 49 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 49 L C 0.849 177.782 176.870 0.104 0.000 1.113 49 L CA 0.187 55.089 54.840 0.102 0.000 0.849 49 L CB -0.053 42.062 42.059 0.094 0.000 1.155 49 L HN 0.783 nan 8.230 nan 0.000 0.452 50 I N 0.785 121.425 120.570 0.116 0.000 4.187 50 I HA 0.406 4.575 4.170 -0.000 0.000 0.326 50 I C 0.480 176.659 176.117 0.104 0.000 1.302 50 I CA -0.181 61.178 61.300 0.098 0.000 1.196 50 I CB 0.015 38.061 38.000 0.077 0.000 1.095 50 I HN 0.401 nan 8.210 nan 0.000 0.411 51 R N 1.018 121.610 120.500 0.154 0.000 2.817 51 R HA 0.386 4.726 4.340 -0.000 0.000 0.268 51 R C 0.137 176.515 176.300 0.131 0.000 1.027 51 R CA -0.611 55.584 56.100 0.159 0.000 0.928 51 R CB 0.940 31.406 30.300 0.276 0.000 1.228 51 R HN 0.051 nan 8.270 nan 0.000 0.469 52 Q N 0.816 120.674 119.800 0.095 0.000 2.291 52 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 52 Q C 0.545 176.557 176.000 0.019 0.000 0.976 52 Q CA 1.554 57.388 55.803 0.052 0.000 0.875 52 Q CB 0.134 28.894 28.738 0.037 0.000 0.927 52 Q HN 0.417 nan 8.270 nan 0.000 0.450 53 N N -1.920 116.789 118.700 0.015 0.000 2.299 53 N HA 0.037 4.776 4.740 -0.000 0.000 0.246 53 N C -1.382 173.939 175.510 -0.315 0.000 1.254 53 N CA -0.161 52.805 53.050 -0.139 0.000 0.879 53 N CB -0.006 38.368 38.487 -0.188 0.000 1.214 53 N HN 0.036 nan 8.380 nan 0.000 0.510 54 W N 0.243 121.535 121.300 -0.013 0.000 2.998 54 W HA 0.633 5.293 4.660 -0.001 0.000 0.335 54 W C -0.899 175.613 176.519 -0.011 0.000 1.110 54 W CA -0.732 56.601 57.345 -0.021 0.000 1.230 54 W CB 2.014 31.453 29.460 -0.035 0.000 1.405 54 W HN -0.314 nan 8.180 nan 0.000 0.493 55 V N 4.594 124.633 119.914 0.209 0.000 2.604 55 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 55 V C -0.239 175.939 176.094 0.140 0.000 1.043 55 V CA -1.149 61.229 62.300 0.131 0.000 0.888 55 V CB 1.831 33.686 31.823 0.053 0.000 0.995 55 V HN 0.603 nan 8.190 nan 0.000 0.429 56 M N 4.261 123.922 119.600 0.100 0.000 2.238 56 M HA 0.640 5.120 4.480 -0.000 0.000 0.350 56 M C -0.380 175.933 176.300 0.022 0.000 1.138 56 M CA 0.433 55.777 55.300 0.074 0.000 1.040 56 M CB 1.501 34.143 32.600 0.070 0.000 1.639 56 M HN 0.826 nan 8.290 nan 0.000 0.451 57 T N 2.634 117.175 114.554 -0.021 0.000 2.647 57 T HA 0.800 5.150 4.350 -0.000 0.000 0.295 57 T C -1.539 173.066 174.700 -0.159 0.000 1.126 57 T CA -0.423 61.625 62.100 -0.087 0.000 1.040 57 T CB 1.376 70.172 68.868 -0.121 0.000 1.472 57 T HN 0.821 nan 8.240 nan 0.000 0.500 58 A N 0.515 123.182 122.820 -0.256 0.000 2.327 58 A HA 0.714 5.034 4.320 -0.000 0.000 0.283 58 A C 1.482 178.774 177.584 -0.486 0.000 1.127 58 A CA 0.254 52.067 52.037 -0.373 0.000 0.810 58 A CB 0.276 18.993 19.000 -0.473 0.000 1.066 58 A HN 1.180 nan 8.150 nan 0.000 0.492 59 A N 1.245 123.681 122.820 -0.640 0.000 1.978 59 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 59 A C 1.785 178.958 177.584 -0.686 0.000 1.170 59 A CA 1.839 53.407 52.037 -0.782 0.000 0.636 59 A CB -1.015 17.162 19.000 -1.373 0.000 0.810 59 A HN 1.089 nan 8.150 nan 0.000 0.448 60 H N -1.961 116.701 119.070 -0.679 0.000 2.521 60 H HA -0.063 4.493 4.556 -0.000 0.000 0.286 60 H C 1.792 177.089 175.328 -0.052 0.000 1.034 60 H CA 1.326 57.290 56.048 -0.140 0.000 1.278 60 H CB -0.745 29.049 29.762 0.054 0.000 1.386 60 H HN 0.423 nan 8.280 nan 0.000 0.567 61 c N 1.514 119.847 118.600 -0.445 0.000 2.448 61 c HA -0.004 4.566 4.570 -0.000 0.000 0.280 61 c C 2.347 176.333 174.090 -0.173 0.000 1.398 61 c CA 0.809 56.963 56.329 -0.292 0.000 1.774 61 c CB -0.596 41.691 42.510 -0.371 0.000 1.888 61 c HN 0.676 nan 8.230 nan 0.000 0.519 62 V N -3.172 116.622 119.914 -0.201 0.000 3.085 62 V HA 0.281 4.401 4.120 -0.000 0.000 0.345 62 V C 0.846 176.993 176.094 0.088 0.000 1.397 62 V CA 0.360 62.565 62.300 -0.158 0.000 1.165 62 V CB -0.549 31.056 31.823 -0.363 0.000 1.153 62 V HN 0.176 nan 8.190 nan 0.000 0.495 63 D N 1.226 121.711 120.400 0.141 0.000 2.144 63 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 63 D C 1.268 177.674 176.300 0.177 0.000 0.984 63 D CA 0.977 55.100 54.000 0.206 0.000 0.834 63 D CB 0.119 41.075 40.800 0.260 0.000 0.955 63 D HN 0.394 nan 8.370 nan 0.000 0.465 64 R N 1.411 122.019 120.500 0.179 0.000 2.438 64 R HA 0.123 4.462 4.340 -0.000 0.000 0.287 64 R C 0.054 176.444 176.300 0.150 0.000 1.077 64 R CA 0.034 56.203 56.100 0.115 0.000 1.034 64 R CB 0.615 30.927 30.300 0.020 0.000 0.993 64 R HN 0.125 nan 8.270 nan 0.000 0.459 65 E N 4.255 124.498 120.200 0.073 0.000 1.979 65 E HA 0.108 4.458 4.350 -0.000 0.000 0.285 65 E C -0.255 176.321 176.600 -0.039 0.000 1.188 65 E CA -0.012 56.428 56.400 0.067 0.000 1.214 65 E CB 0.185 29.919 29.700 0.056 0.000 1.210 65 E HN 0.236 nan 8.360 nan 0.000 0.477 66 L N 0.183 121.299 121.223 -0.178 0.000 2.365 66 L HA 0.394 4.734 4.340 -0.000 0.000 0.267 66 L C 0.627 177.221 176.870 -0.460 0.000 1.033 66 L CA -0.930 53.652 54.840 -0.430 0.000 0.802 66 L CB 1.411 43.005 42.059 -0.774 0.000 1.267 66 L HN 0.034 nan 8.230 nan 0.000 0.457 67 T N 1.056 115.415 114.554 -0.325 0.000 2.749 67 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 67 T C -0.651 174.000 174.700 -0.083 0.000 0.936 67 T CA 0.009 62.042 62.100 -0.111 0.000 1.060 67 T CB -0.061 68.788 68.868 -0.031 0.000 0.904 67 T HN 0.083 nan 8.240 nan 0.000 0.500 68 F N 2.967 123.077 119.950 0.267 0.000 2.492 68 F HA 0.652 5.178 4.527 -0.001 0.000 0.327 68 F C 0.745 176.673 175.800 0.213 0.000 1.079 68 F CA -1.178 56.987 58.000 0.275 0.000 0.967 68 F CB 1.592 40.678 39.000 0.145 0.000 1.169 68 F HN 0.453 nan 8.300 nan 0.000 0.472 69 R N 0.482 121.167 120.500 0.308 0.000 2.808 69 R HA 0.916 5.256 4.340 -0.000 0.000 0.272 69 R C -2.326 173.968 176.300 -0.011 0.000 0.995 69 R CA -0.951 55.130 56.100 -0.031 0.000 0.917 69 R CB 1.757 31.731 30.300 -0.544 0.000 1.217 69 R HN 0.422 nan 8.270 nan 0.000 0.471 70 V N 1.804 121.686 119.914 -0.053 0.000 2.513 70 V HA 0.459 4.579 4.120 -0.000 0.000 0.299 70 V C -0.721 175.321 176.094 -0.086 0.000 1.035 70 V CA -0.730 61.545 62.300 -0.041 0.000 0.889 70 V CB 2.033 33.840 31.823 -0.027 0.000 0.988 70 V HN 0.578 nan 8.190 nan 0.000 0.440 71 V N 5.515 125.374 119.914 -0.091 0.000 2.409 71 V HA 0.535 4.654 4.120 -0.000 0.000 0.291 71 V C -0.126 175.902 176.094 -0.109 0.000 1.020 71 V CA -0.645 61.542 62.300 -0.189 0.000 0.848 71 V CB 1.739 33.427 31.823 -0.226 0.000 0.990 71 V HN 0.728 nan 8.190 nan 0.000 0.430 72 V N 1.588 121.423 119.914 -0.131 0.000 2.834 72 V HA 0.984 5.104 4.120 -0.000 0.000 0.313 72 V C 1.024 177.090 176.094 -0.046 0.000 1.060 72 V CA 0.115 62.398 62.300 -0.028 0.000 0.989 72 V CB 1.090 32.906 31.823 -0.012 0.000 1.041 72 V HN 1.568 nan 8.190 nan 0.000 0.459 73 G N 1.181 110.018 108.800 0.062 0.000 2.198 73 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 73 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 73 G C -0.038 174.890 174.900 0.045 0.000 1.025 73 G CA 0.654 45.797 45.100 0.071 0.000 0.769 73 G HN 1.392 nan 8.290 nan 0.000 0.507 74 E N -0.926 119.353 120.200 0.131 0.000 2.249 74 E HA 0.657 5.006 4.350 -0.000 0.000 0.280 74 E C 0.755 177.636 176.600 0.468 0.000 1.016 74 E CA -0.637 55.865 56.400 0.170 0.000 0.830 74 E CB 0.844 30.550 29.700 0.010 0.000 1.081 74 E HN 0.408 nan 8.360 nan 0.000 0.395 75 H N 2.639 121.877 119.070 0.279 0.000 2.176 75 H HA 0.327 4.882 4.556 -0.000 0.000 0.228 75 H C -0.484 175.095 175.328 0.419 0.000 0.879 75 H CA 0.034 56.300 56.048 0.365 0.000 1.027 75 H CB 0.497 30.361 29.762 0.170 0.000 1.356 75 H HN 0.405 nan 8.280 nan 0.000 0.425 76 N N 1.451 120.266 118.700 0.191 0.000 2.444 76 N HA 0.088 4.827 4.740 -0.000 0.000 0.262 76 N C 0.683 176.198 175.510 0.008 0.000 0.974 76 N CA -0.059 53.044 53.050 0.088 0.000 0.933 76 N CB 1.060 39.600 38.487 0.088 0.000 1.137 76 N HN 0.401 nan 8.380 nan 0.000 0.498 77 L N 2.453 123.615 121.223 -0.102 0.000 2.187 77 L HA -0.107 4.232 4.340 -0.000 0.000 0.213 77 L C 0.974 177.796 176.870 -0.080 0.000 1.100 77 L CA 0.903 55.617 54.840 -0.209 0.000 0.765 77 L CB -0.098 41.766 42.059 -0.326 0.000 0.904 77 L HN 0.503 nan 8.230 nan 0.000 0.437 78 N N -0.913 117.769 118.700 -0.030 0.000 2.205 78 N HA 0.125 4.864 4.740 -0.000 0.000 0.201 78 N C -0.118 175.398 175.510 0.011 0.000 1.128 78 N CA 0.184 53.230 53.050 -0.006 0.000 0.867 78 N CB 0.952 39.440 38.487 0.001 0.000 0.996 78 N HN 0.427 nan 8.380 nan 0.000 0.503 79 Q N 0.260 120.072 119.800 0.020 0.000 2.389 79 Q HA 0.269 4.609 4.340 -0.000 0.000 0.277 79 Q C -1.130 174.891 176.000 0.036 0.000 1.082 79 Q CA -0.858 54.963 55.803 0.029 0.000 0.810 79 Q CB 2.075 30.836 28.738 0.037 0.000 1.374 79 Q HN -0.048 nan 8.270 nan 0.000 0.422 80 N N 0.686 119.405 118.700 0.032 0.000 2.452 80 N HA 0.015 4.754 4.740 -0.000 0.000 0.266 80 N C -0.298 175.223 175.510 0.019 0.000 1.209 80 N CA 0.659 53.729 53.050 0.033 0.000 0.929 80 N CB 0.507 39.010 38.487 0.026 0.000 1.063 80 N HN 0.538 nan 8.380 nan 0.000 0.472 81 N N 2.186 120.889 118.700 0.006 0.000 2.356 81 N HA 0.166 4.905 4.740 -0.000 0.000 0.178 81 N C 0.810 176.268 175.510 -0.087 0.000 1.075 81 N CA 0.453 53.487 53.050 -0.027 0.000 0.889 81 N CB 0.379 38.851 38.487 -0.025 0.000 0.999 81 N HN 0.745 nan 8.380 nan 0.000 0.464 82 G N 0.300 109.059 108.800 -0.068 0.000 2.159 82 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.256 82 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.256 82 G C 0.848 175.664 174.900 -0.140 0.000 0.977 82 G CA 1.103 46.155 45.100 -0.080 0.000 0.652 82 G HN 0.474 nan 8.290 nan 0.000 0.531 83 T N -2.579 111.855 114.554 -0.199 0.000 3.058 83 T HA 0.473 4.822 4.350 -0.000 0.000 0.278 83 T C 0.364 174.957 174.700 -0.178 0.000 0.974 83 T CA 0.570 62.508 62.100 -0.270 0.000 0.893 83 T CB 0.836 69.316 68.868 -0.648 0.000 1.138 83 T HN 0.316 nan 8.240 nan 0.000 0.529 84 E N 2.055 122.146 120.200 -0.182 0.000 2.354 84 E HA 0.505 4.855 4.350 -0.000 0.000 0.269 84 E C -0.359 176.013 176.600 -0.379 0.000 1.036 84 E CA -0.067 56.139 56.400 -0.323 0.000 0.876 84 E CB 0.656 30.069 29.700 -0.478 0.000 1.009 84 E HN 0.479 nan 8.360 nan 0.000 0.416 85 Q N 1.585 121.120 119.800 -0.440 0.000 2.356 85 Q HA 0.432 4.771 4.340 -0.000 0.000 0.270 85 Q C -1.302 174.398 176.000 -0.500 0.000 1.058 85 Q CA -0.757 54.843 55.803 -0.340 0.000 0.802 85 Q CB 1.676 30.330 28.738 -0.139 0.000 1.303 85 Q HN 0.499 nan 8.270 nan 0.000 0.444 86 Y N 0.563 120.805 120.300 -0.096 0.000 2.328 86 Y HA 0.611 5.160 4.550 -0.001 0.000 0.337 86 Y C -0.385 175.432 175.900 -0.138 0.000 0.966 86 Y CA -0.924 57.083 58.100 -0.155 0.000 1.136 86 Y CB 1.757 40.094 38.460 -0.206 0.000 1.170 86 Y HN 0.355 nan 8.280 nan 0.000 0.470 87 V N 2.824 122.721 119.914 -0.028 0.000 2.808 87 V HA 0.834 4.953 4.120 -0.000 0.000 0.308 87 V C -0.018 176.043 176.094 -0.054 0.000 1.099 87 V CA -0.576 61.700 62.300 -0.039 0.000 0.920 87 V CB 1.861 33.657 31.823 -0.046 0.000 1.014 87 V HN 0.891 nan 8.190 nan 0.000 0.425 88 G N 3.938 112.718 108.800 -0.034 0.000 2.569 88 G HA2 0.473 4.432 3.960 -0.000 0.000 0.249 88 G HA3 0.473 4.432 3.960 -0.000 0.000 0.249 88 G C -0.591 174.306 174.900 -0.005 0.000 1.216 88 G CA -0.310 44.789 45.100 -0.002 0.000 0.845 88 G HN 0.896 nan 8.290 nan 0.000 0.568 89 V N 1.197 121.135 119.914 0.041 0.000 2.383 89 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 89 V C 1.062 177.167 176.094 0.017 0.000 1.036 89 V CA -0.145 62.166 62.300 0.019 0.000 0.889 89 V CB 1.270 33.144 31.823 0.085 0.000 0.985 89 V HN 0.999 nan 8.190 nan 0.000 0.459 90 Q N 4.082 123.853 119.800 -0.049 0.000 2.297 90 Q HA 0.187 4.527 4.340 -0.000 0.000 0.203 90 Q C 0.671 176.647 176.000 -0.040 0.000 0.931 90 Q CA 0.695 56.470 55.803 -0.046 0.000 0.885 90 Q CB 0.562 29.246 28.738 -0.091 0.000 0.991 90 Q HN 0.672 nan 8.270 nan 0.000 0.498 91 K N 0.359 120.716 120.400 -0.071 0.000 2.543 91 K HA 0.407 4.727 4.320 -0.000 0.000 0.255 91 K C -1.778 174.820 176.600 -0.004 0.000 0.934 91 K CA -0.431 55.839 56.287 -0.027 0.000 0.810 91 K CB 1.523 33.996 32.500 -0.044 0.000 1.315 91 K HN 0.037 nan 8.250 nan 0.000 0.433 92 I N 4.091 124.691 120.570 0.050 0.000 2.378 92 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 92 I C -0.788 175.399 176.117 0.116 0.000 0.992 92 I CA -1.179 60.160 61.300 0.066 0.000 1.154 92 I CB 2.000 40.027 38.000 0.045 0.000 1.315 92 I HN 0.243 nan 8.210 nan 0.000 0.448 93 V N 7.288 127.303 119.914 0.169 0.000 2.304 93 V HA 0.239 4.359 4.120 -0.000 0.000 0.278 93 V C 0.180 176.436 176.094 0.270 0.000 1.018 93 V CA -0.702 61.721 62.300 0.205 0.000 0.814 93 V CB 1.415 33.353 31.823 0.191 0.000 1.021 93 V HN 0.539 nan 8.190 nan 0.000 0.440 94 V N 1.602 121.647 119.914 0.220 0.000 2.904 94 V HA 0.533 4.652 4.120 -0.000 0.000 0.305 94 V C 0.339 176.571 176.094 0.230 0.000 1.067 94 V CA -0.713 61.699 62.300 0.187 0.000 1.044 94 V CB 0.957 32.855 31.823 0.125 0.000 1.050 94 V HN 0.851 nan 8.190 nan 0.000 0.475 95 H N 4.276 123.315 119.070 -0.052 0.000 2.964 95 H HA 0.214 4.770 4.556 -0.000 0.000 0.328 95 H C -1.820 173.482 175.328 -0.044 0.000 1.030 95 H CA -0.371 55.483 56.048 -0.323 0.000 1.445 95 H CB 1.220 30.660 29.762 -0.536 0.000 1.449 95 H HN 0.556 nan 8.280 nan 0.000 0.581 96 P HA -0.234 nan 4.420 nan 0.000 0.217 96 P C 0.362 177.769 177.300 0.178 0.000 1.148 96 P CA 1.381 64.463 63.100 -0.032 0.000 0.834 96 P CB 0.124 31.704 31.700 -0.201 0.000 0.783 97 Y N -3.173 117.162 120.300 0.058 0.000 2.466 97 Y HA 0.092 4.642 4.550 -0.000 0.000 0.272 97 Y C 1.081 176.912 175.900 -0.115 0.000 1.169 97 Y CA -1.433 56.526 58.100 -0.236 0.000 1.285 97 Y CB -1.092 36.798 38.460 -0.949 0.000 1.078 97 Y HN 0.104 nan 8.280 nan 0.000 0.523 98 W N 2.839 124.200 121.300 0.102 0.000 2.223 98 W HA 0.066 4.726 4.660 -0.001 0.000 0.334 98 W C -0.583 175.979 176.519 0.072 0.000 1.334 98 W CA 0.368 57.780 57.345 0.111 0.000 1.246 98 W CB 0.351 29.869 29.460 0.097 0.000 1.184 98 W HN 0.119 nan 8.180 nan 0.000 0.563 99 N N 3.824 122.027 118.700 -0.829 0.000 2.504 99 N HA 0.070 4.810 4.740 -0.000 0.000 0.280 99 N C 0.518 175.227 175.510 -1.335 0.000 1.052 99 N CA -0.350 52.207 53.050 -0.822 0.000 0.887 99 N CB 1.462 39.706 38.487 -0.405 0.000 1.323 99 N HN 0.306 nan 8.380 nan 0.000 0.509 100 T N 1.314 115.233 114.554 -1.057 0.000 2.737 100 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 100 T C 0.567 175.043 174.700 -0.373 0.000 1.040 100 T CA 1.199 62.936 62.100 -0.605 0.000 1.142 100 T CB -0.091 68.697 68.868 -0.133 0.000 0.861 100 T HN 0.573 nan 8.240 nan 0.000 0.456 101 D N 0.750 120.956 120.400 -0.323 0.000 2.349 101 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 101 D C 0.381 176.542 176.300 -0.231 0.000 1.029 101 D CA 0.534 54.406 54.000 -0.213 0.000 0.879 101 D CB 0.105 40.810 40.800 -0.159 0.000 0.906 101 D HN 0.297 nan 8.370 nan 0.000 0.528 102 D N 0.392 120.595 120.400 -0.329 0.000 2.735 102 D HA 0.006 4.646 4.640 -0.000 0.000 0.291 102 D C 0.965 177.105 176.300 -0.267 0.000 1.205 102 D CA -0.345 53.501 54.000 -0.256 0.000 0.777 102 D CB 0.495 41.170 40.800 -0.207 0.000 1.234 102 D HN -0.246 nan 8.370 nan 0.000 0.520 103 V N 1.801 121.577 119.914 -0.229 0.000 2.594 103 V HA -0.145 3.975 4.120 -0.000 0.000 0.253 103 V C 2.106 178.144 176.094 -0.095 0.000 1.069 103 V CA 2.430 64.700 62.300 -0.051 0.000 1.082 103 V CB -0.199 31.581 31.823 -0.073 0.000 0.680 103 V HN 0.495 nan 8.190 nan 0.000 0.469 104 A N -0.460 122.217 122.820 -0.238 0.000 2.121 104 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 104 A C 2.285 179.848 177.584 -0.034 0.000 1.154 104 A CA 1.548 53.480 52.037 -0.176 0.000 0.679 104 A CB -0.612 18.284 19.000 -0.173 0.000 0.795 104 A HN 0.786 nan 8.150 nan 0.000 0.458 105 A N -1.367 121.440 122.820 -0.022 0.000 2.119 105 A HA 0.427 4.747 4.320 -0.000 0.000 0.217 105 A C 1.666 179.253 177.584 0.004 0.000 1.153 105 A CA 1.526 53.576 52.037 0.022 0.000 0.692 105 A CB -0.891 18.141 19.000 0.053 0.000 0.799 105 A HN 2.043 nan 8.150 nan 0.000 0.458 106 G N -2.237 106.594 108.800 0.051 0.000 2.545 106 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 106 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 106 G C 0.172 175.152 174.900 0.134 0.000 1.314 106 G CA -0.015 45.064 45.100 -0.034 0.000 0.906 106 G HN 1.125 nan 8.290 nan 0.000 0.563 107 Y N -1.282 119.074 120.300 0.093 0.000 4.177 107 Y HA -0.155 4.395 4.550 -0.001 0.000 0.227 107 Y C 0.867 176.715 175.900 -0.086 0.000 1.154 107 Y CA 1.099 59.127 58.100 -0.120 0.000 1.887 107 Y CB -1.753 36.675 38.460 -0.053 0.000 1.594 107 Y HN 0.752 nan 8.280 nan 0.000 0.668 108 D N 1.626 122.001 120.400 -0.042 0.000 2.558 108 D HA 0.487 5.126 4.640 -0.000 0.000 0.221 108 D C -0.134 175.920 176.300 -0.411 0.000 1.143 108 D CA 0.298 54.082 54.000 -0.359 0.000 1.010 108 D CB -0.307 40.409 40.800 -0.140 0.000 1.068 108 D HN 0.458 nan 8.370 nan 0.000 0.511 109 I N 0.876 121.173 120.570 -0.456 0.000 2.775 109 I HA 0.645 4.815 4.170 -0.000 0.000 0.295 109 I C -1.920 174.073 176.117 -0.208 0.000 1.287 109 I CA -0.530 60.561 61.300 -0.347 0.000 1.029 109 I CB 1.716 39.428 38.000 -0.480 0.000 1.282 109 I HN 0.238 nan 8.210 nan 0.000 0.426 110 A N 7.162 129.948 122.820 -0.057 0.000 2.572 110 A HA 0.824 5.143 4.320 -0.000 0.000 0.295 110 A C -2.114 175.566 177.584 0.160 0.000 1.072 110 A CA -0.569 51.525 52.037 0.095 0.000 0.691 110 A CB 1.809 20.778 19.000 -0.051 0.000 1.291 110 A HN 0.614 nan 8.150 nan 0.000 0.404 111 L N 1.565 122.932 121.223 0.240 0.000 2.341 111 L HA 0.572 4.911 4.340 -0.000 0.000 0.278 111 L C -1.087 175.955 176.870 0.286 0.000 1.005 111 L CA -0.507 54.488 54.840 0.259 0.000 0.818 111 L CB 1.633 43.797 42.059 0.176 0.000 1.259 111 L HN 0.598 nan 8.230 nan 0.000 0.418 112 L N 3.648 125.005 121.223 0.224 0.000 2.325 112 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 112 L C -0.126 176.632 176.870 -0.186 0.000 1.004 112 L CA -0.546 54.310 54.840 0.028 0.000 0.823 112 L CB 1.871 43.907 42.059 -0.039 0.000 1.236 112 L HN 0.574 nan 8.230 nan 0.000 0.415 113 R N 3.610 123.787 120.500 -0.538 0.000 2.234 113 R HA 0.525 4.864 4.340 -0.000 0.000 0.324 113 R C -0.688 175.321 176.300 -0.484 0.000 1.054 113 R CA -0.506 54.980 56.100 -1.023 0.000 0.912 113 R CB 0.708 30.295 30.300 -1.189 0.000 1.030 113 R HN 0.595 nan 8.270 nan 0.000 0.455 114 L N 3.716 124.690 121.223 -0.415 0.000 2.436 114 L HA 0.228 4.568 4.340 -0.000 0.000 0.265 114 L C 1.511 178.267 176.870 -0.190 0.000 1.168 114 L CA -0.284 54.423 54.840 -0.222 0.000 0.815 114 L CB 1.176 43.138 42.059 -0.163 0.000 1.109 114 L HN 0.827 nan 8.230 nan 0.000 0.462 115 A N 1.966 124.719 122.820 -0.113 0.000 1.969 115 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 115 A C 0.752 178.293 177.584 -0.072 0.000 1.169 115 A CA 1.221 53.211 52.037 -0.079 0.000 0.635 115 A CB -0.086 18.890 19.000 -0.040 0.000 0.810 115 A HN 0.797 nan 8.150 nan 0.000 0.445 116 Q N -1.716 118.042 119.800 -0.069 0.000 2.495 116 Q HA 0.570 4.910 4.340 -0.000 0.000 0.287 116 Q C -0.797 175.167 176.000 -0.059 0.000 1.078 116 Q CA -0.413 55.358 55.803 -0.053 0.000 0.793 116 Q CB 1.879 30.598 28.738 -0.031 0.000 1.459 116 Q HN 0.137 nan 8.270 nan 0.000 0.422 117 S N 0.560 116.235 115.700 -0.041 0.000 2.528 117 S HA 0.408 4.877 4.470 -0.000 0.000 0.277 117 S C -0.135 174.454 174.600 -0.018 0.000 1.297 117 S CA -0.709 57.474 58.200 -0.029 0.000 1.052 117 S CB 0.335 63.528 63.200 -0.012 0.000 0.917 117 S HN 0.428 nan 8.310 nan 0.000 0.492 118 V N 2.305 122.211 119.914 -0.014 0.000 2.904 118 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 118 V C 0.295 176.391 176.094 0.003 0.000 1.067 118 V CA -0.641 61.653 62.300 -0.009 0.000 1.044 118 V CB 0.869 32.686 31.823 -0.010 0.000 1.050 118 V HN 0.695 nan 8.190 nan 0.000 0.475 119 T N 5.097 119.655 114.554 0.005 0.000 2.771 119 T HA 0.534 4.883 4.350 -0.000 0.000 0.291 119 T C -0.022 174.691 174.700 0.022 0.000 0.954 119 T CA -0.201 61.907 62.100 0.013 0.000 1.045 119 T CB 0.454 69.330 68.868 0.013 0.000 0.917 119 T HN 0.582 nan 8.240 nan 0.000 0.484 120 L N 4.661 125.897 121.223 0.021 0.000 2.371 120 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 120 L C 0.554 177.435 176.870 0.019 0.000 1.124 120 L CA -0.560 54.295 54.840 0.024 0.000 0.816 120 L CB 0.371 42.441 42.059 0.019 0.000 1.129 120 L HN 0.801 nan 8.230 nan 0.000 0.448 121 N N -1.278 117.433 118.700 0.018 0.000 3.449 121 N HA 0.101 4.841 4.740 -0.000 0.000 0.312 121 N C 0.145 175.607 175.510 -0.080 0.000 1.582 121 N CA -0.240 52.806 53.050 -0.005 0.000 0.850 121 N CB 0.380 38.900 38.487 0.054 0.000 1.822 121 N HN 0.316 nan 8.380 nan 0.000 0.577 122 S N -2.084 113.482 115.700 -0.223 0.000 2.547 122 S HA -0.042 4.427 4.470 -0.000 0.000 0.235 122 S C 0.334 174.623 174.600 -0.519 0.000 0.980 122 S CA 0.610 58.569 58.200 -0.402 0.000 0.941 122 S CB -0.816 62.059 63.200 -0.542 0.000 0.763 122 S HN 0.544 nan 8.310 nan 0.000 0.532 123 Y N 0.545 120.832 120.300 -0.022 0.000 2.442 123 Y HA 0.501 5.051 4.550 -0.000 0.000 0.250 123 Y C 0.332 176.240 175.900 0.014 0.000 1.113 123 Y CA -0.549 57.545 58.100 -0.010 0.000 1.273 123 Y CB 0.675 39.130 38.460 -0.009 0.000 1.138 123 Y HN 0.121 nan 8.280 nan 0.000 0.522 124 V N 1.957 121.938 119.914 0.112 0.000 2.462 124 V HA 0.432 4.552 4.120 -0.000 0.000 0.288 124 V C -0.744 175.381 176.094 0.052 0.000 1.020 124 V CA -0.737 61.617 62.300 0.090 0.000 0.857 124 V CB 1.430 33.300 31.823 0.078 0.000 1.013 124 V HN -0.018 nan 8.190 nan 0.000 0.431 125 Q N 3.211 123.046 119.800 0.058 0.000 2.456 125 Q HA 0.620 4.960 4.340 -0.000 0.000 0.284 125 Q C -1.005 175.037 176.000 0.070 0.000 1.061 125 Q CA -0.745 55.086 55.803 0.047 0.000 0.799 125 Q CB 3.283 32.037 28.738 0.027 0.000 1.445 125 Q HN 0.605 nan 8.270 nan 0.000 0.411 126 L N 0.563 121.825 121.223 0.065 0.000 2.417 126 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 126 L C 1.022 177.948 176.870 0.094 0.000 1.158 126 L CA -0.529 54.357 54.840 0.077 0.000 0.819 126 L CB 0.416 42.514 42.059 0.064 0.000 1.112 126 L HN 0.647 nan 8.230 nan 0.000 0.458 127 G N 1.784 110.649 108.800 0.108 0.000 2.403 127 G HA2 0.397 4.357 3.960 -0.000 0.000 0.259 127 G HA3 0.397 4.357 3.960 -0.000 0.000 0.259 127 G C -0.311 174.651 174.900 0.103 0.000 1.244 127 G CA -0.418 44.761 45.100 0.131 0.000 0.849 127 G HN 0.327 nan 8.290 nan 0.000 0.532 128 V N 3.603 123.589 119.914 0.120 0.000 2.488 128 V HA 0.204 4.324 4.120 -0.000 0.000 0.277 128 V C 0.608 176.741 176.094 0.066 0.000 1.046 128 V CA -0.206 62.148 62.300 0.090 0.000 0.986 128 V CB 0.793 32.682 31.823 0.110 0.000 0.989 128 V HN 0.476 nan 8.190 nan 0.000 0.475 129 L N 7.565 128.803 121.223 0.024 0.000 2.343 129 L HA 0.511 4.851 4.340 -0.000 0.000 0.275 129 L C -1.825 175.005 176.870 -0.067 0.000 1.056 129 L CA -1.741 53.085 54.840 -0.023 0.000 0.804 129 L CB 1.511 43.561 42.059 -0.015 0.000 1.203 129 L HN 0.465 nan 8.230 nan 0.000 0.440 130 P HA 0.155 nan 4.420 nan 0.000 0.272 130 P C -0.760 176.478 177.300 -0.103 0.000 1.230 130 P CA -0.507 62.460 63.100 -0.222 0.000 0.788 130 P CB 0.670 32.002 31.700 -0.614 0.000 0.949 131 R N 0.399 120.866 120.500 -0.055 0.000 2.590 131 R HA 0.330 4.670 4.340 -0.000 0.000 0.274 131 R C 0.411 176.690 176.300 -0.034 0.000 1.061 131 R CA -0.277 55.805 56.100 -0.029 0.000 1.081 131 R CB 0.198 30.492 30.300 -0.010 0.000 0.984 131 R HN 0.592 nan 8.270 nan 0.000 0.448 132 A N 1.740 124.545 122.820 -0.025 0.000 2.580 132 A HA 0.259 4.579 4.320 -0.000 0.000 0.244 132 A C 1.329 178.898 177.584 -0.026 0.000 1.045 132 A CA 0.955 52.978 52.037 -0.024 0.000 0.761 132 A CB -0.470 18.520 19.000 -0.017 0.000 0.962 132 A HN 0.973 nan 8.150 nan 0.000 0.512 133 G N 2.189 110.967 108.800 -0.035 0.000 2.199 133 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 133 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 133 G C 0.498 175.388 174.900 -0.017 0.000 0.982 133 G CA 0.499 45.579 45.100 -0.034 0.000 0.632 133 G HN 1.288 nan 8.290 nan 0.000 0.529 134 T N 2.494 117.047 114.554 -0.002 0.000 2.867 134 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 134 T C 0.457 175.192 174.700 0.058 0.000 0.989 134 T CA 0.445 62.567 62.100 0.036 0.000 1.159 134 T CB 0.902 69.811 68.868 0.068 0.000 0.928 134 T HN 0.259 nan 8.240 nan 0.000 0.538 135 I N 4.243 124.839 120.570 0.045 0.000 2.433 135 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 135 I C 0.222 176.354 176.117 0.026 0.000 1.001 135 I CA -0.884 60.437 61.300 0.035 0.000 1.119 135 I CB 1.482 39.485 38.000 0.006 0.000 1.289 135 I HN 0.496 nan 8.210 nan 0.000 0.438 136 L N 4.459 125.686 121.223 0.006 0.000 2.395 136 L HA 0.499 4.839 4.340 -0.000 0.000 0.269 136 L C 0.915 177.764 176.870 -0.035 0.000 1.133 136 L CA -0.387 54.425 54.840 -0.047 0.000 0.812 136 L CB 1.018 43.002 42.059 -0.124 0.000 1.125 136 L HN 0.714 nan 8.230 nan 0.000 0.452 137 A N 2.348 125.144 122.820 -0.039 0.000 2.386 137 A HA 0.127 4.447 4.320 -0.000 0.000 0.248 137 A C 0.086 177.647 177.584 -0.037 0.000 1.082 137 A CA -0.339 51.681 52.037 -0.028 0.000 0.789 137 A CB -0.003 18.982 19.000 -0.024 0.000 1.025 137 A HN 0.788 nan 8.150 nan 0.000 0.490 138 N N 0.414 119.097 118.700 -0.029 0.000 2.407 138 N HA -0.046 4.694 4.740 -0.000 0.000 0.250 138 N C 0.400 175.888 175.510 -0.036 0.000 1.236 138 N CA 1.465 54.494 53.050 -0.035 0.000 0.879 138 N CB -0.202 38.265 38.487 -0.033 0.000 1.088 138 N HN 0.766 nan 8.380 nan 0.000 0.450 139 N N 0.133 118.805 118.700 -0.045 0.000 2.754 139 N HA -0.220 4.519 4.740 -0.000 0.000 0.248 139 N C -1.324 174.155 175.510 -0.052 0.000 1.093 139 N CA 0.771 53.794 53.050 -0.046 0.000 0.699 139 N CB -0.837 37.641 38.487 -0.015 0.000 1.016 139 N HN 0.409 nan 8.380 nan 0.000 0.552 140 S N 1.138 116.791 115.700 -0.079 0.000 2.549 140 S HA 0.226 4.696 4.470 -0.000 0.000 0.279 140 S C -2.150 172.382 174.600 -0.113 0.000 1.321 140 S CA -0.713 57.436 58.200 -0.086 0.000 1.054 140 S CB 0.899 64.027 63.200 -0.120 0.000 0.899 140 S HN 0.160 nan 8.310 nan 0.000 0.497 141 P HA 0.259 nan 4.420 nan 0.000 0.270 141 P C -0.929 176.368 177.300 -0.005 0.000 1.242 141 P CA -0.134 62.984 63.100 0.031 0.000 0.768 141 P CB -0.137 31.699 31.700 0.228 0.000 0.820 142 c N 3.947 122.430 118.600 -0.196 0.000 3.171 142 c HA 0.565 5.135 4.570 -0.000 0.000 0.308 142 c C -0.765 173.201 174.090 -0.207 0.000 1.334 142 c CA -0.466 55.821 56.329 -0.071 0.000 1.473 142 c CB 1.519 43.907 42.510 -0.203 0.000 1.866 142 c HN 0.489 nan 8.230 nan 0.000 0.465 143 Y N 0.789 121.092 120.300 0.006 0.000 2.425 143 Y HA 0.668 5.218 4.550 -0.000 0.000 0.344 143 Y C 0.033 175.824 175.900 -0.181 0.000 0.969 143 Y CA -0.523 57.532 58.100 -0.075 0.000 1.052 143 Y CB 1.372 39.730 38.460 -0.171 0.000 1.215 143 Y HN 0.633 nan 8.280 nan 0.000 0.451 144 I N 3.534 124.099 120.570 -0.007 0.000 2.437 144 I HA 0.533 4.703 4.170 -0.000 0.000 0.298 144 I C -0.515 175.548 176.117 -0.089 0.000 0.984 144 I CA -0.199 61.083 61.300 -0.029 0.000 1.214 144 I CB 1.014 39.073 38.000 0.098 0.000 1.365 144 I HN 0.776 nan 8.210 nan 0.000 0.469 145 T N 2.774 117.233 114.554 -0.158 0.000 2.893 145 T HA 0.941 5.291 4.350 -0.000 0.000 0.291 145 T C -0.342 174.256 174.700 -0.170 0.000 1.028 145 T CA -0.605 61.352 62.100 -0.238 0.000 0.995 145 T CB 1.895 70.507 68.868 -0.427 0.000 1.051 145 T HN 1.042 nan 8.240 nan 0.000 0.470 146 G N -0.031 108.612 108.800 -0.261 0.000 2.316 146 G HA2 0.362 4.322 3.960 -0.000 0.000 0.296 146 G HA3 0.362 4.322 3.960 -0.000 0.000 0.296 146 G C -1.086 173.651 174.900 -0.270 0.000 1.399 146 G CA -0.882 44.097 45.100 -0.201 0.000 0.833 146 G HN 0.679 nan 8.290 nan 0.000 0.565 147 W N 1.092 122.355 121.300 -0.061 0.000 3.223 147 W HA 0.371 5.030 4.660 -0.001 0.000 0.389 147 W C 1.158 177.608 176.519 -0.115 0.000 1.118 147 W CA -0.109 57.124 57.345 -0.185 0.000 1.902 147 W CB 0.784 29.956 29.460 -0.479 0.000 1.094 147 W HN 0.814 nan 8.180 nan 0.000 0.666 148 G N 1.009 109.924 108.800 0.190 0.000 2.683 148 G HA2 0.290 4.250 3.960 -0.000 0.000 0.260 148 G HA3 0.290 4.250 3.960 -0.000 0.000 0.260 148 G C 0.119 175.097 174.900 0.129 0.000 1.238 148 G CA -0.706 44.507 45.100 0.189 0.000 0.934 148 G HN -0.034 nan 8.290 nan 0.000 0.534 149 L N -0.009 121.289 121.223 0.124 0.000 2.559 149 L HA 0.022 4.362 4.340 -0.000 0.000 0.282 149 L C 1.941 178.857 176.870 0.076 0.000 1.232 149 L CA 0.482 55.379 54.840 0.095 0.000 0.885 149 L CB 0.337 42.450 42.059 0.090 0.000 1.131 149 L HN 0.775 nan 8.230 nan 0.000 0.498 150 T N -0.652 113.941 114.554 0.065 0.000 3.107 150 T HA 0.185 4.534 4.350 -0.000 0.000 0.249 150 T C 0.688 175.418 174.700 0.049 0.000 1.096 150 T CA -0.147 61.984 62.100 0.053 0.000 1.012 150 T CB 0.163 69.060 68.868 0.048 0.000 0.977 150 T HN 0.505 nan 8.240 nan 0.000 0.527 151 R N 0.600 121.131 120.500 0.050 0.000 2.643 151 R HA 0.361 4.701 4.340 -0.000 0.000 0.269 151 R C -1.074 175.255 176.300 0.048 0.000 1.037 151 R CA -0.533 55.594 56.100 0.044 0.000 0.894 151 R CB 1.351 31.674 30.300 0.039 0.000 1.238 151 R HN 0.121 nan 8.270 nan 0.000 0.459 152 T N 3.353 117.933 114.554 0.044 0.000 2.831 152 T HA -0.014 4.336 4.350 -0.000 0.000 0.291 152 T C 0.673 175.399 174.700 0.043 0.000 0.981 152 T CA 0.427 62.553 62.100 0.044 0.000 1.174 152 T CB -0.166 68.723 68.868 0.036 0.000 0.929 152 T HN 0.487 nan 8.240 nan 0.000 0.532 153 N N 1.101 119.830 118.700 0.049 0.000 2.725 153 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 153 N C 0.666 176.204 175.510 0.046 0.000 1.103 153 N CA 1.072 54.150 53.050 0.047 0.000 0.707 153 N CB -1.176 37.333 38.487 0.038 0.000 1.043 153 N HN 0.833 nan 8.380 nan 0.000 0.553 154 G N -0.239 108.591 108.800 0.051 0.000 2.882 154 G HA2 0.492 4.452 3.960 -0.000 0.000 0.164 154 G HA3 0.492 4.452 3.960 -0.000 0.000 0.164 154 G C 0.109 175.043 174.900 0.058 0.000 1.429 154 G CA 0.097 45.227 45.100 0.050 0.000 1.059 154 G HN 0.343 nan 8.290 nan 0.000 0.581 155 Q N -1.213 118.622 119.800 0.059 0.000 2.458 155 Q HA 0.607 4.947 4.340 -0.000 0.000 0.282 155 Q C -0.868 175.178 176.000 0.076 0.000 1.106 155 Q CA -0.914 54.929 55.803 0.067 0.000 0.814 155 Q CB 1.741 30.512 28.738 0.056 0.000 1.425 155 Q HN 0.356 nan 8.270 nan 0.000 0.437 156 L N 1.303 122.578 121.223 0.088 0.000 2.483 156 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 156 L C 0.421 177.341 176.870 0.084 0.000 1.220 156 L CA -0.205 54.694 54.840 0.097 0.000 0.833 156 L CB 0.357 42.475 42.059 0.099 0.000 1.102 156 L HN 0.845 nan 8.230 nan 0.000 0.490 157 A N 2.210 125.091 122.820 0.101 0.000 2.371 157 A HA 0.188 4.508 4.320 -0.000 0.000 0.257 157 A C 0.770 178.439 177.584 0.142 0.000 1.089 157 A CA -0.268 51.831 52.037 0.103 0.000 0.794 157 A CB 0.657 19.708 19.000 0.085 0.000 1.029 157 A HN 0.895 nan 8.150 nan 0.000 0.488 158 Q N -0.033 119.830 119.800 0.105 0.000 2.096 158 Q HA -0.015 4.325 4.340 -0.000 0.000 0.197 158 Q C 0.616 176.713 176.000 0.162 0.000 0.964 158 Q CA 1.577 57.436 55.803 0.094 0.000 0.838 158 Q CB -0.140 28.629 28.738 0.052 0.000 0.906 158 Q HN 0.940 nan 8.270 nan 0.000 0.444 159 T N -1.390 113.224 114.554 0.100 0.000 2.918 159 T HA 0.439 4.789 4.350 -0.000 0.000 0.286 159 T C -0.216 174.375 174.700 -0.182 0.000 1.026 159 T CA -0.936 61.131 62.100 -0.054 0.000 1.031 159 T CB 1.569 70.333 68.868 -0.174 0.000 1.046 159 T HN -0.005 nan 8.240 nan 0.000 0.479 160 L N 2.796 123.729 121.223 -0.483 0.000 2.559 160 L HA 0.196 4.536 4.340 -0.000 0.000 0.274 160 L C 0.137 176.794 176.870 -0.355 0.000 1.205 160 L CA 0.776 55.133 54.840 -0.804 0.000 0.907 160 L CB -0.139 41.518 42.059 -0.669 0.000 1.153 160 L HN 0.630 nan 8.230 nan 0.000 0.490 161 Q N 4.681 124.288 119.800 -0.321 0.000 2.215 161 Q HA 0.451 4.791 4.340 -0.000 0.000 0.256 161 Q C -0.952 174.988 176.000 -0.100 0.000 0.972 161 Q CA -0.533 55.195 55.803 -0.126 0.000 0.889 161 Q CB 1.934 30.630 28.738 -0.071 0.000 1.281 161 Q HN 0.753 nan 8.270 nan 0.000 0.456 162 Q N -0.836 118.970 119.800 0.010 0.000 2.389 162 Q HA 0.874 5.214 4.340 -0.000 0.000 0.277 162 Q C -1.714 174.389 176.000 0.170 0.000 1.082 162 Q CA -1.118 54.719 55.803 0.057 0.000 0.810 162 Q CB 2.231 31.044 28.738 0.125 0.000 1.374 162 Q HN 0.530 nan 8.270 nan 0.000 0.422 163 A N 1.768 124.709 122.820 0.201 0.000 2.449 163 A HA 0.505 4.825 4.320 -0.000 0.000 0.302 163 A C -2.083 175.567 177.584 0.110 0.000 1.048 163 A CA -0.669 51.479 52.037 0.184 0.000 0.708 163 A CB 1.315 20.372 19.000 0.094 0.000 1.274 163 A HN 0.720 nan 8.150 nan 0.000 0.410 164 Y N 2.143 122.353 120.300 -0.149 0.000 2.436 164 Y HA 0.522 5.072 4.550 -0.001 0.000 0.343 164 Y C -0.867 174.890 175.900 -0.237 0.000 1.008 164 Y CA -0.443 57.353 58.100 -0.507 0.000 1.241 164 Y CB 0.722 38.940 38.460 -0.403 0.000 1.153 164 Y HN 0.459 nan 8.280 nan 0.000 0.521 165 L N 10.513 131.350 121.223 -0.644 0.000 2.462 165 L HA 0.443 4.783 4.340 -0.000 0.000 0.255 165 L C -2.384 174.161 176.870 -0.542 0.000 1.076 165 L CA -2.211 52.378 54.840 -0.420 0.000 0.920 165 L CB 1.173 43.130 42.059 -0.170 0.000 1.214 165 L HN 0.511 nan 8.230 nan 0.000 0.472 166 P HA 0.108 nan 4.420 nan 0.000 0.268 166 P C -0.198 176.975 177.300 -0.212 0.000 1.205 166 P CA -0.154 62.694 63.100 -0.421 0.000 0.771 166 P CB 0.443 31.948 31.700 -0.325 0.000 0.858 167 T N -0.530 113.922 114.554 -0.170 0.000 2.900 167 T HA 0.248 4.597 4.350 -0.000 0.000 0.307 167 T C 0.196 174.863 174.700 -0.056 0.000 1.065 167 T CA -0.514 61.524 62.100 -0.103 0.000 1.105 167 T CB 0.197 69.001 68.868 -0.107 0.000 0.979 167 T HN 0.176 nan 8.240 nan 0.000 0.544 168 V N 3.857 123.758 119.914 -0.022 0.000 2.376 168 V HA 0.295 4.414 4.120 -0.000 0.000 0.287 168 V C 0.068 176.141 176.094 -0.035 0.000 1.015 168 V CA -1.073 61.207 62.300 -0.033 0.000 0.834 168 V CB 0.879 32.705 31.823 0.005 0.000 1.001 168 V HN 1.147 nan 8.190 nan 0.000 0.428 169 D N 2.948 123.320 120.400 -0.046 0.000 2.354 169 D HA -0.096 4.544 4.640 -0.000 0.000 0.238 169 D C 1.079 177.385 176.300 0.010 0.000 1.250 169 D CA -0.143 53.855 54.000 -0.004 0.000 0.911 169 D CB 0.655 41.452 40.800 -0.004 0.000 1.163 169 D HN 0.446 nan 8.370 nan 0.000 0.456 170 Y N 0.874 121.147 120.300 -0.045 0.000 2.165 170 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 170 Y C 2.436 178.311 175.900 -0.041 0.000 1.155 170 Y CA 2.589 60.669 58.100 -0.034 0.000 1.164 170 Y CB -0.687 37.760 38.460 -0.022 0.000 0.978 170 Y HN 0.493 nan 8.280 nan 0.000 0.513 171 A N 0.209 122.932 122.820 -0.163 0.000 1.933 171 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 171 A C 2.317 179.744 177.584 -0.261 0.000 1.175 171 A CA 2.050 53.952 52.037 -0.226 0.000 0.628 171 A CB -1.021 17.933 19.000 -0.077 0.000 0.814 171 A HN 0.581 nan 8.150 nan 0.000 0.444 172 I N -1.502 118.910 120.570 -0.263 0.000 2.277 172 I HA -0.200 3.969 4.170 -0.000 0.000 0.243 172 I C 2.584 178.368 176.117 -0.555 0.000 1.094 172 I CA 0.920 61.973 61.300 -0.412 0.000 1.393 172 I CB -0.401 37.335 38.000 -0.440 0.000 1.078 172 I HN 0.483 nan 8.210 nan 0.000 0.417 173 c N 0.956 119.334 118.600 -0.370 0.000 2.432 173 c HA -0.076 4.493 4.570 -0.000 0.000 0.280 173 c C 2.951 177.030 174.090 -0.018 0.000 1.353 173 c CA 1.414 57.655 56.329 -0.147 0.000 1.766 173 c CB -1.116 41.401 42.510 0.011 0.000 1.924 173 c HN 0.618 nan 8.230 nan 0.000 0.509 174 S N 0.327 115.889 115.700 -0.231 0.000 2.605 174 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 174 S C 0.566 175.106 174.600 -0.100 0.000 0.958 174 S CA 0.399 58.486 58.200 -0.188 0.000 0.919 174 S CB -0.544 62.322 63.200 -0.555 0.000 0.780 174 S HN 0.748 nan 8.310 nan 0.000 0.507 175 S N 0.942 116.598 115.700 -0.073 0.000 2.614 175 S HA 0.382 4.851 4.470 -0.000 0.000 0.265 175 S C 1.188 175.841 174.600 0.089 0.000 1.303 175 S CA -0.193 58.005 58.200 -0.004 0.000 1.000 175 S CB 0.919 64.115 63.200 -0.007 0.000 0.935 175 S HN 0.189 nan 8.310 nan 0.000 0.551 176 S N 1.743 117.481 115.700 0.064 0.000 2.372 176 S HA -0.172 4.297 4.470 -0.000 0.000 0.227 176 S C 2.145 176.776 174.600 0.051 0.000 1.044 176 S CA 1.925 60.157 58.200 0.053 0.000 1.050 176 S CB -0.946 62.271 63.200 0.029 0.000 0.901 176 S HN 0.979 nan 8.310 nan 0.000 0.447 177 S N -0.333 115.416 115.700 0.081 0.000 2.522 177 S HA 0.085 4.555 4.470 -0.000 0.000 0.227 177 S C 0.951 175.467 174.600 -0.141 0.000 0.986 177 S CA 0.314 58.503 58.200 -0.018 0.000 0.929 177 S CB -0.278 62.911 63.200 -0.018 0.000 0.769 177 S HN 0.489 nan 8.310 nan 0.000 0.529 178 Y N -0.605 119.649 120.300 -0.076 0.000 2.955 178 Y HA 0.413 4.963 4.550 -0.000 0.000 0.238 178 Y C 1.414 177.227 175.900 -0.144 0.000 0.940 178 Y CA -0.552 57.483 58.100 -0.108 0.000 1.389 178 Y CB -0.502 37.962 38.460 0.007 0.000 1.100 178 Y HN 0.146 nan 8.280 nan 0.000 0.558 179 W N 0.378 121.796 121.300 0.196 0.000 3.211 179 W HA 0.359 5.018 4.660 -0.000 0.000 0.292 179 W C 1.194 177.766 176.519 0.089 0.000 1.268 179 W CA 0.796 58.219 57.345 0.129 0.000 1.702 179 W CB -0.018 29.532 29.460 0.151 0.000 1.092 179 W HN 0.656 nan 8.180 nan 0.000 0.643 180 G N 1.242 110.193 108.800 0.251 0.000 2.582 180 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.288 180 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.288 180 G C 1.155 176.146 174.900 0.151 0.000 1.247 180 G CA 1.095 46.285 45.100 0.150 0.000 0.972 180 G HN 0.432 nan 8.290 nan 0.000 0.557 181 S N -1.196 114.579 115.700 0.125 0.000 2.507 181 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 181 S C 2.101 176.783 174.600 0.135 0.000 0.988 181 S CA 2.192 60.460 58.200 0.113 0.000 0.944 181 S CB -0.409 62.839 63.200 0.080 0.000 0.762 181 S HN 1.010 nan 8.310 nan 0.000 0.526 182 T N 1.833 116.499 114.554 0.187 0.000 2.788 182 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 182 T C 0.740 175.538 174.700 0.164 0.000 1.044 182 T CA 0.843 63.048 62.100 0.175 0.000 1.139 182 T CB -0.266 68.791 68.868 0.315 0.000 0.867 182 T HN 0.275 nan 8.240 nan 0.000 0.454 183 V N 2.545 122.571 119.914 0.187 0.000 2.546 183 V HA 0.298 4.417 4.120 -0.000 0.000 0.284 183 V C 0.147 176.385 176.094 0.240 0.000 1.050 183 V CA -0.470 61.919 62.300 0.150 0.000 0.981 183 V CB 1.404 33.292 31.823 0.109 0.000 0.990 183 V HN 0.179 nan 8.190 nan 0.000 0.474 184 K N 2.656 123.166 120.400 0.183 0.000 2.258 184 K HA 0.355 4.675 4.320 -0.000 0.000 0.236 184 K C 0.834 177.427 176.600 -0.011 0.000 1.008 184 K CA -0.772 55.590 56.287 0.125 0.000 0.869 184 K CB 0.894 33.394 32.500 0.001 0.000 1.171 184 K HN 0.532 nan 8.250 nan 0.000 0.447 185 N N 0.504 118.996 118.700 -0.345 0.000 2.494 185 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 185 N C 0.415 175.770 175.510 -0.259 0.000 1.076 185 N CA 0.475 53.178 53.050 -0.579 0.000 0.908 185 N CB 0.342 38.372 38.487 -0.761 0.000 0.967 185 N HN 0.491 nan 8.380 nan 0.000 0.449 186 S N -0.441 115.152 115.700 -0.178 0.000 2.701 186 S HA 0.190 4.660 4.470 -0.000 0.000 0.220 186 S C 0.564 175.149 174.600 -0.024 0.000 0.954 186 S CA -0.156 57.968 58.200 -0.127 0.000 0.936 186 S CB -0.054 63.037 63.200 -0.182 0.000 0.777 186 S HN 0.166 nan 8.310 nan 0.000 0.518 187 M N 0.943 120.531 119.600 -0.020 0.000 2.644 187 M HA 0.545 5.025 4.480 -0.000 0.000 0.304 187 M C -1.344 174.981 176.300 0.041 0.000 1.215 187 M CA -0.790 54.518 55.300 0.014 0.000 0.871 187 M CB 2.543 35.130 32.600 -0.020 0.000 1.740 187 M HN -0.131 nan 8.290 nan 0.000 0.464 188 V N 0.796 120.756 119.914 0.076 0.000 2.555 188 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 188 V C -0.786 175.398 176.094 0.149 0.000 1.038 188 V CA -0.763 61.590 62.300 0.089 0.000 0.887 188 V CB 1.764 33.613 31.823 0.043 0.000 0.991 188 V HN 0.953 nan 8.190 nan 0.000 0.434 189 c N 3.813 122.478 118.600 0.108 0.000 2.358 189 c HA 0.946 5.516 4.570 -0.000 0.000 0.342 189 c C 0.487 174.664 174.090 0.145 0.000 1.234 189 c CA -0.477 55.934 56.329 0.136 0.000 1.969 189 c CB 0.550 43.131 42.510 0.118 0.000 2.346 189 c HN 1.051 nan 8.230 nan 0.000 0.525 190 A N 2.365 125.324 122.820 0.232 0.000 2.488 190 A HA 0.893 5.213 4.320 -0.000 0.000 0.298 190 A C 0.076 177.743 177.584 0.137 0.000 1.044 190 A CA 0.499 52.606 52.037 0.116 0.000 0.693 190 A CB 0.895 19.894 19.000 -0.001 0.000 1.272 190 A HN 2.372 nan 8.150 nan 0.000 0.402 191 G N 1.070 109.898 108.800 0.045 0.000 2.662 191 G HA2 0.430 4.389 3.960 -0.000 0.000 0.236 191 G HA3 0.430 4.389 3.960 -0.000 0.000 0.236 191 G C 1.395 176.348 174.900 0.087 0.000 1.212 191 G CA 1.431 46.556 45.100 0.042 0.000 0.968 191 G HN 2.855 nan 8.290 nan 0.000 0.576 192 G N -0.301 108.552 108.800 0.088 0.000 2.141 192 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.242 192 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.242 192 G C 0.783 175.699 174.900 0.027 0.000 0.982 192 G CA 1.422 46.566 45.100 0.074 0.000 0.662 192 G HN 2.226 nan 8.290 nan 0.000 0.527 193 D N -0.009 120.409 120.400 0.029 0.000 2.349 193 D HA 0.344 4.983 4.640 -0.000 0.000 0.224 193 D C 1.916 178.218 176.300 0.003 0.000 1.029 193 D CA 0.899 54.910 54.000 0.018 0.000 0.879 193 D CB -0.608 40.210 40.800 0.031 0.000 0.906 193 D HN 1.598 nan 8.370 nan 0.000 0.528 194 G N -0.750 108.049 108.800 -0.002 0.000 2.205 194 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 194 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 194 G C 0.931 175.835 174.900 0.008 0.000 0.980 194 G CA 0.448 45.543 45.100 -0.008 0.000 0.632 194 G HN 0.388 nan 8.290 nan 0.000 0.533 195 V N -0.167 119.759 119.914 0.020 0.000 3.090 195 V HA 0.370 4.489 4.120 -0.000 0.000 0.237 195 V C 1.344 177.461 176.094 0.037 0.000 1.209 195 V CA 1.299 63.616 62.300 0.028 0.000 1.209 195 V CB 0.287 32.130 31.823 0.032 0.000 0.971 195 V HN 0.329 nan 8.190 nan 0.000 0.477 196 R N 0.617 121.142 120.500 0.042 0.000 2.637 196 R HA 0.711 5.051 4.340 -0.000 0.000 0.291 196 R C -0.699 175.631 176.300 0.049 0.000 0.963 196 R CA 0.216 56.346 56.100 0.049 0.000 0.901 196 R CB 2.044 32.377 30.300 0.055 0.000 1.160 196 R HN 0.507 nan 8.270 nan 0.000 0.457 197 S N -0.211 115.522 115.700 0.054 0.000 2.627 197 S HA 0.476 4.946 4.470 -0.000 0.000 0.268 197 S C -0.286 174.350 174.600 0.060 0.000 1.130 197 S CA -0.956 57.280 58.200 0.060 0.000 0.819 197 S CB 0.963 64.197 63.200 0.056 0.000 1.100 197 S HN 0.687 nan 8.310 nan 0.000 0.465 198 G N -0.631 108.200 108.800 0.052 0.000 2.634 198 G HA2 0.547 4.507 3.960 -0.000 0.000 0.255 198 G HA3 0.547 4.507 3.960 -0.000 0.000 0.255 198 G C -0.145 174.779 174.900 0.039 0.000 1.205 198 G CA -0.021 45.099 45.100 0.034 0.000 0.884 198 G HN 1.251 nan 8.290 nan 0.000 0.549 199 c N -1.454 117.180 118.600 0.056 0.000 3.314 199 c HA 0.512 5.081 4.570 -0.000 0.000 0.344 199 c C -0.675 173.474 174.090 0.098 0.000 1.461 199 c CA -0.725 55.648 56.329 0.074 0.000 1.249 199 c CB 0.988 43.543 42.510 0.076 0.000 1.632 199 c HN 0.828 nan 8.230 nan 0.000 0.452 200 Q N 0.730 120.596 119.800 0.110 0.000 2.315 200 Q HA 0.414 4.754 4.340 -0.000 0.000 0.289 200 Q C 1.049 177.153 176.000 0.173 0.000 1.044 200 Q CA 2.155 58.040 55.803 0.137 0.000 0.920 200 Q CB 0.217 29.031 28.738 0.126 0.000 1.214 200 Q HN 1.541 nan 8.270 nan 0.000 0.392 201 G N 2.300 111.223 108.800 0.205 0.000 2.213 201 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 201 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 201 G C 0.478 175.584 174.900 0.343 0.000 0.991 201 G CA 0.211 45.488 45.100 0.296 0.000 0.629 201 G HN 0.641 nan 8.290 nan 0.000 0.517 202 D N 0.997 121.528 120.400 0.219 0.000 2.346 202 D HA 0.175 4.815 4.640 -0.000 0.000 0.206 202 D C 1.423 177.797 176.300 0.123 0.000 1.001 202 D CA 0.802 54.908 54.000 0.176 0.000 0.871 202 D CB 0.019 40.883 40.800 0.107 0.000 0.943 202 D HN 0.405 nan 8.370 nan 0.000 0.518 203 S N -0.229 115.535 115.700 0.108 0.000 2.573 203 S HA 0.270 4.740 4.470 -0.000 0.000 0.297 203 S C 1.611 176.192 174.600 -0.033 0.000 1.280 203 S CA 0.757 58.992 58.200 0.058 0.000 1.061 203 S CB 0.827 64.112 63.200 0.142 0.000 0.812 203 S HN 0.475 nan 8.310 nan 0.000 0.500 204 G N 2.030 110.785 108.800 -0.075 0.000 2.241 204 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.244 204 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.244 204 G C 0.436 175.329 174.900 -0.011 0.000 0.998 204 G CA -0.008 45.035 45.100 -0.095 0.000 0.621 204 G HN 1.158 nan 8.290 nan 0.000 0.519 205 G N 0.950 109.773 108.800 0.038 0.000 2.616 205 G HA2 0.623 4.583 3.960 -0.000 0.000 0.268 205 G HA3 0.623 4.583 3.960 -0.000 0.000 0.268 205 G C -1.841 173.066 174.900 0.012 0.000 1.213 205 G CA -0.259 44.871 45.100 0.050 0.000 0.926 205 G HN 0.378 nan 8.290 nan 0.000 0.523 206 P HA 0.257 nan 4.420 nan 0.000 0.277 206 P C -1.045 176.044 177.300 -0.351 0.000 1.240 206 P CA -0.445 62.482 63.100 -0.288 0.000 0.798 206 P CB 1.828 33.192 31.700 -0.560 0.000 0.979 207 L N 3.713 124.699 121.223 -0.396 0.000 2.319 207 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 207 L C -0.347 176.309 176.870 -0.357 0.000 1.005 207 L CA -0.454 54.091 54.840 -0.492 0.000 0.828 207 L CB 0.364 41.876 42.059 -0.912 0.000 1.227 207 L HN 0.353 nan 8.230 nan 0.000 0.415 208 H N 4.493 123.493 119.070 -0.116 0.000 2.552 208 H HA 0.386 4.942 4.556 -0.000 0.000 0.311 208 H C -0.809 174.680 175.328 0.268 0.000 1.071 208 H CA -0.441 55.663 56.048 0.094 0.000 1.307 208 H CB 1.084 30.826 29.762 -0.033 0.000 1.416 208 H HN 0.593 nan 8.280 nan 0.000 0.464 209 c N 4.361 123.181 118.600 0.368 0.000 2.455 209 c HA 0.266 4.836 4.570 -0.000 0.000 0.320 209 c C 0.689 174.812 174.090 0.054 0.000 1.226 209 c CA -0.909 55.510 56.329 0.151 0.000 1.569 209 c CB 1.458 43.830 42.510 -0.230 0.000 2.200 209 c HN 0.704 nan 8.230 nan 0.000 0.491 210 L N 3.393 124.520 121.223 -0.160 0.000 2.315 210 L HA 0.501 4.841 4.340 -0.000 0.000 0.283 210 L C -0.898 175.853 176.870 -0.198 0.000 1.089 210 L CA 0.336 54.914 54.840 -0.436 0.000 0.833 210 L CB 0.564 42.326 42.059 -0.495 0.000 1.170 210 L HN 0.531 nan 8.230 nan 0.000 0.442 211 V N 4.395 124.232 119.914 -0.129 0.000 2.524 211 V HA 0.245 4.364 4.120 -0.000 0.000 0.297 211 V C 0.068 176.141 176.094 -0.035 0.000 1.035 211 V CA -0.785 61.482 62.300 -0.056 0.000 0.867 211 V CB 1.614 33.445 31.823 0.014 0.000 1.004 211 V HN 0.935 nan 8.190 nan 0.000 0.426 212 N N 3.862 122.540 118.700 -0.036 0.000 2.727 212 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 212 N C 1.079 176.569 175.510 -0.033 0.000 1.048 212 N CA 0.940 53.975 53.050 -0.025 0.000 0.714 212 N CB -0.752 37.731 38.487 -0.006 0.000 0.959 212 N HN 1.479 nan 8.380 nan 0.000 0.544 213 G N -0.910 107.853 108.800 -0.062 0.000 2.179 213 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.260 213 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.260 213 G C -0.160 174.697 174.900 -0.072 0.000 0.977 213 G CA 0.682 45.742 45.100 -0.067 0.000 0.641 213 G HN 0.649 nan 8.290 nan 0.000 0.533 214 Q N -0.603 119.156 119.800 -0.069 0.000 2.353 214 Q HA 0.628 4.968 4.340 -0.000 0.000 0.268 214 Q C -1.004 174.984 176.000 -0.020 0.000 1.045 214 Q CA -1.075 54.723 55.803 -0.008 0.000 0.811 214 Q CB 1.218 29.978 28.738 0.036 0.000 1.305 214 Q HN 0.217 nan 8.270 nan 0.000 0.447 215 Y N 1.145 121.520 120.300 0.125 0.000 2.359 215 Y HA 0.497 5.047 4.550 -0.001 0.000 0.334 215 Y C 0.243 176.271 175.900 0.214 0.000 1.058 215 Y CA 0.223 58.445 58.100 0.203 0.000 1.244 215 Y CB 1.520 40.146 38.460 0.277 0.000 1.187 215 Y HN 0.653 nan 8.280 nan 0.000 0.510 216 A N 2.514 125.572 122.820 0.396 0.000 2.423 216 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 216 A C -1.395 176.401 177.584 0.354 0.000 1.104 216 A CA -0.820 51.410 52.037 0.320 0.000 0.757 216 A CB 1.054 20.199 19.000 0.243 0.000 1.313 216 A HN 0.452 nan 8.150 nan 0.000 0.423 217 V N 3.150 123.176 119.914 0.188 0.000 2.356 217 V HA 0.162 4.282 4.120 -0.000 0.000 0.258 217 V C 0.813 176.916 176.094 0.015 0.000 1.065 217 V CA 0.057 62.401 62.300 0.074 0.000 0.935 217 V CB -0.370 31.463 31.823 0.016 0.000 1.061 217 V HN 1.008 nan 8.190 nan 0.000 0.484 218 H N 3.113 122.149 119.070 -0.057 0.000 2.562 218 H HA 0.259 4.815 4.556 -0.001 0.000 0.267 218 H C 1.084 176.361 175.328 -0.084 0.000 0.959 218 H CA 0.713 56.724 56.048 -0.060 0.000 1.204 218 H CB 1.407 31.123 29.762 -0.076 0.000 1.430 218 H HN 0.690 nan 8.280 nan 0.000 0.545 219 G N 0.418 109.186 108.800 -0.053 0.000 2.612 219 G HA2 0.449 4.409 3.960 -0.000 0.000 0.298 219 G HA3 0.449 4.409 3.960 -0.000 0.000 0.298 219 G C -1.364 173.579 174.900 0.072 0.000 1.336 219 G CA -0.345 44.748 45.100 -0.011 0.000 0.953 219 G HN -0.022 nan 8.290 nan 0.000 0.482 220 V N 1.163 121.174 119.914 0.161 0.000 2.384 220 V HA 0.357 4.476 4.120 -0.000 0.000 0.287 220 V C 0.401 176.598 176.094 0.171 0.000 1.020 220 V CA -0.631 61.735 62.300 0.110 0.000 0.850 220 V CB 1.462 33.285 31.823 -0.001 0.000 0.987 220 V HN 0.818 nan 8.190 nan 0.000 0.436 221 T N 3.568 118.215 114.554 0.156 0.000 2.867 221 T HA 0.080 4.429 4.350 -0.000 0.000 0.297 221 T C 1.011 175.645 174.700 -0.110 0.000 0.989 221 T CA 0.680 62.707 62.100 -0.122 0.000 1.159 221 T CB 1.087 69.909 68.868 -0.078 0.000 0.928 221 T HN 0.811 nan 8.240 nan 0.000 0.538 222 S N 2.359 117.926 115.700 -0.222 0.000 2.891 222 S HA 0.453 4.923 4.470 -0.000 0.000 0.247 222 S C -0.157 174.514 174.600 0.117 0.000 1.063 222 S CA -0.367 57.851 58.200 0.029 0.000 0.857 222 S CB 0.187 63.394 63.200 0.011 0.000 0.800 222 S HN 0.689 nan 8.310 nan 0.000 0.540 223 F N 0.946 120.767 119.950 -0.216 0.000 2.693 223 F HA 0.772 5.298 4.527 -0.000 0.000 0.309 223 F C -0.931 174.778 175.800 -0.151 0.000 1.129 223 F CA -1.278 56.614 58.000 -0.180 0.000 0.948 223 F CB 1.238 40.118 39.000 -0.201 0.000 1.315 223 F HN 0.062 nan 8.300 nan 0.000 0.447 224 V N -1.324 118.733 119.914 0.239 0.000 3.158 224 V HA 0.757 4.877 4.120 -0.000 0.000 0.315 224 V C 0.022 176.425 176.094 0.515 0.000 1.148 224 V CA -0.820 61.662 62.300 0.303 0.000 1.042 224 V CB 1.029 32.949 31.823 0.162 0.000 1.101 224 V HN 1.156 nan 8.190 nan 0.000 0.448 225 S N -0.143 115.861 115.700 0.506 0.000 2.560 225 S HA 0.200 4.670 4.470 -0.000 0.000 0.284 225 S C 1.216 175.933 174.600 0.195 0.000 1.327 225 S CA 0.026 58.439 58.200 0.356 0.000 1.055 225 S CB 0.318 63.552 63.200 0.056 0.000 0.868 225 S HN 0.772 nan 8.310 nan 0.000 0.506 226 R N 3.091 123.680 120.500 0.148 0.000 2.193 226 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 226 R C 1.679 178.006 176.300 0.045 0.000 1.110 226 R CA 1.132 57.280 56.100 0.079 0.000 0.988 226 R CB -0.343 29.988 30.300 0.052 0.000 0.871 226 R HN 0.645 nan 8.270 nan 0.000 0.458 227 L N -0.440 120.798 121.223 0.025 0.000 2.395 227 L HA 0.113 4.453 4.340 -0.000 0.000 0.218 227 L C 0.965 177.841 176.870 0.009 0.000 1.130 227 L CA 0.288 55.129 54.840 0.000 0.000 0.826 227 L CB -0.070 41.968 42.059 -0.035 0.000 0.941 227 L HN 0.289 nan 8.230 nan 0.000 0.451 228 G N -2.916 105.902 108.800 0.030 0.000 2.350 228 G HA2 0.043 4.002 3.960 -0.000 0.000 0.305 228 G HA3 0.043 4.002 3.960 -0.000 0.000 0.305 228 G C -0.245 174.687 174.900 0.054 0.000 1.479 228 G CA -0.475 44.646 45.100 0.034 0.000 0.949 228 G HN -0.188 nan 8.290 nan 0.000 0.651 229 c N -0.235 118.398 118.600 0.055 0.000 2.508 229 c HA 0.106 4.676 4.570 -0.000 0.000 0.280 229 c C 1.543 175.666 174.090 0.055 0.000 1.262 229 c CA 1.209 57.577 56.329 0.065 0.000 1.706 229 c CB -1.233 41.313 42.510 0.061 0.000 2.078 229 c HN 0.791 nan 8.230 nan 0.000 0.480 230 N N 0.437 119.160 118.700 0.038 0.000 2.645 230 N HA 0.455 5.195 4.740 -0.000 0.000 0.233 230 N C -1.274 174.239 175.510 0.004 0.000 1.058 230 N CA -0.166 52.900 53.050 0.027 0.000 0.942 230 N CB 0.622 39.125 38.487 0.027 0.000 1.210 230 N HN 0.139 nan 8.380 nan 0.000 0.512 231 V N 1.679 121.586 119.914 -0.012 0.000 2.487 231 V HA 0.307 4.427 4.120 -0.000 0.000 0.298 231 V C 0.305 176.349 176.094 -0.084 0.000 1.028 231 V CA -0.831 61.436 62.300 -0.056 0.000 0.860 231 V CB 1.800 33.574 31.823 -0.083 0.000 0.991 231 V HN 0.658 nan 8.190 nan 0.000 0.427 232 T N 5.473 119.970 114.554 -0.096 0.000 2.908 232 T HA 0.172 4.522 4.350 -0.000 0.000 0.301 232 T C 0.962 175.524 174.700 -0.230 0.000 1.019 232 T CA 0.266 62.291 62.100 -0.125 0.000 1.152 232 T CB -0.112 68.691 68.868 -0.110 0.000 0.966 232 T HN 0.757 nan 8.240 nan 0.000 0.540 233 R N 0.393 120.722 120.500 -0.285 0.000 3.951 233 R HA -0.130 4.210 4.340 -0.000 0.000 0.352 233 R C -0.389 175.632 176.300 -0.466 0.000 1.178 233 R CA 0.725 56.476 56.100 -0.583 0.000 0.949 233 R CB -0.775 29.008 30.300 -0.862 0.000 1.452 233 R HN 0.403 nan 8.270 nan 0.000 0.540 234 K N 0.595 120.829 120.400 -0.277 0.000 2.682 234 K HA 0.251 4.570 4.320 -0.000 0.000 0.189 234 K C -2.374 174.310 176.600 0.140 0.000 1.062 234 K CA -1.686 54.402 56.287 -0.332 0.000 0.997 234 K CB 1.381 33.598 32.500 -0.472 0.000 1.405 234 K HN 0.067 nan 8.250 nan 0.000 0.588 235 P HA -0.045 nan 4.420 nan 0.000 0.269 235 P C -0.142 177.348 177.300 0.318 0.000 1.217 235 P CA 0.079 63.363 63.100 0.308 0.000 0.783 235 P CB 0.413 32.296 31.700 0.306 0.000 0.898 236 T N 0.992 115.626 114.554 0.133 0.000 2.940 236 T HA 0.198 4.548 4.350 -0.000 0.000 0.309 236 T C 0.303 174.799 174.700 -0.341 0.000 1.056 236 T CA -0.051 61.980 62.100 -0.116 0.000 1.137 236 T CB 0.083 68.860 68.868 -0.153 0.000 0.976 236 T HN 0.121 nan 8.240 nan 0.000 0.547 237 V N 4.006 123.449 119.914 -0.784 0.000 2.513 237 V HA 0.596 4.715 4.120 -0.000 0.000 0.299 237 V C -0.705 174.806 176.094 -0.971 0.000 1.035 237 V CA -0.809 60.950 62.300 -0.901 0.000 0.889 237 V CB 1.126 31.924 31.823 -1.708 0.000 0.988 237 V HN 0.723 nan 8.190 nan 0.000 0.440 238 F N 0.603 120.361 119.950 -0.320 0.000 2.532 238 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 238 F C 0.766 176.486 175.800 -0.134 0.000 1.089 238 F CA -0.769 57.122 58.000 -0.182 0.000 0.926 238 F CB 1.770 40.700 39.000 -0.116 0.000 1.168 238 F HN 0.321 nan 8.300 nan 0.000 0.459 239 T N 2.150 116.745 114.554 0.068 0.000 2.888 239 T HA 0.093 4.443 4.350 -0.000 0.000 0.301 239 T C 0.320 175.089 174.700 0.113 0.000 1.001 239 T CA -0.269 61.858 62.100 0.046 0.000 1.147 239 T CB 0.136 68.964 68.868 -0.067 0.000 0.931 239 T HN 0.446 nan 8.240 nan 0.000 0.541 240 R N 3.687 124.273 120.500 0.143 0.000 2.309 240 R HA 0.184 4.523 4.340 -0.000 0.000 0.331 240 R C 1.060 177.479 176.300 0.198 0.000 1.116 240 R CA -0.279 55.898 56.100 0.129 0.000 0.970 240 R CB -0.102 30.239 30.300 0.068 0.000 1.024 240 R HN 0.529 nan 8.270 nan 0.000 0.472 241 V N 2.893 122.886 119.914 0.131 0.000 2.392 241 V HA -0.289 3.830 4.120 -0.000 0.000 0.249 241 V C 2.167 178.335 176.094 0.123 0.000 1.059 241 V CA 2.340 64.726 62.300 0.143 0.000 1.051 241 V CB -0.382 31.460 31.823 0.032 0.000 0.658 241 V HN 0.921 nan 8.190 nan 0.000 0.455 242 S N 0.757 116.467 115.700 0.016 0.000 2.507 242 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 242 S C 1.813 176.392 174.600 -0.035 0.000 0.988 242 S CA 0.999 59.184 58.200 -0.025 0.000 0.944 242 S CB -0.321 62.845 63.200 -0.057 0.000 0.762 242 S HN 0.579 nan 8.310 nan 0.000 0.526 243 A N -0.200 122.579 122.820 -0.067 0.000 2.208 243 A HA 0.328 4.648 4.320 -0.000 0.000 0.209 243 A C 0.934 178.219 177.584 -0.498 0.000 1.161 243 A CA 0.241 52.094 52.037 -0.307 0.000 0.782 243 A CB -0.445 18.268 19.000 -0.479 0.000 0.816 243 A HN 0.655 nan 8.150 nan 0.000 0.477 244 Y N -1.321 119.021 120.300 0.070 0.000 2.707 244 Y HA 0.266 4.816 4.550 -0.001 0.000 0.249 244 Y C 1.444 177.462 175.900 0.196 0.000 1.166 244 Y CA -0.896 57.310 58.100 0.177 0.000 1.184 244 Y CB 0.369 38.957 38.460 0.213 0.000 1.240 244 Y HN 0.123 nan 8.280 nan 0.000 0.547 245 I N -0.600 120.072 120.570 0.170 0.000 2.226 245 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 245 I C 2.054 178.218 176.117 0.079 0.000 1.100 245 I CA 1.337 62.697 61.300 0.100 0.000 1.374 245 I CB -1.146 36.874 38.000 0.033 0.000 1.057 245 I HN 0.133 nan 8.210 nan 0.000 0.413 246 S N -0.155 115.596 115.700 0.085 0.000 2.368 246 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 246 S C 1.697 176.343 174.600 0.077 0.000 1.030 246 S CA 1.281 59.515 58.200 0.057 0.000 0.999 246 S CB -0.484 62.750 63.200 0.057 0.000 0.844 246 S HN 0.606 nan 8.310 nan 0.000 0.459 247 W N 2.312 123.628 121.300 0.026 0.000 2.355 247 W HA -0.050 4.610 4.660 -0.000 0.000 0.309 247 W C 1.697 178.196 176.519 -0.032 0.000 1.206 247 W CA 0.986 58.345 57.345 0.023 0.000 1.284 247 W CB -0.544 29.013 29.460 0.163 0.000 1.145 247 W HN 0.179 nan 8.180 nan 0.000 0.502 248 I N 0.911 121.443 120.570 -0.062 0.000 2.163 248 I HA -0.405 3.765 4.170 -0.000 0.000 0.243 248 I C 2.040 177.905 176.117 -0.419 0.000 1.085 248 I CA 2.231 63.334 61.300 -0.327 0.000 1.347 248 I CB -0.887 37.081 38.000 -0.053 0.000 1.044 248 I HN 0.109 nan 8.210 nan 0.000 0.408 249 N N 0.560 119.111 118.700 -0.249 0.000 2.188 249 N HA -0.156 4.583 4.740 -0.000 0.000 0.184 249 N C 1.498 176.842 175.510 -0.277 0.000 1.018 249 N CA 1.275 54.182 53.050 -0.238 0.000 0.858 249 N CB -0.208 38.200 38.487 -0.133 0.000 0.989 249 N HN 0.407 nan 8.380 nan 0.000 0.426 250 N N -0.015 118.519 118.700 -0.278 0.000 2.244 250 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 250 N C 1.488 176.774 175.510 -0.374 0.000 1.016 250 N CA 0.557 53.446 53.050 -0.269 0.000 0.866 250 N CB 0.165 38.523 38.487 -0.214 0.000 0.980 250 N HN -0.000 nan 8.380 nan 0.000 0.430 251 V N 1.316 120.871 119.914 -0.597 0.000 2.323 251 V HA -0.144 3.975 4.120 -0.000 0.000 0.244 251 V C 2.023 177.733 176.094 -0.641 0.000 1.041 251 V CA 1.318 63.228 62.300 -0.649 0.000 1.025 251 V CB -0.331 30.909 31.823 -0.970 0.000 0.656 251 V HN 0.289 nan 8.190 nan 0.000 0.451 252 I N 0.635 120.730 120.570 -0.792 0.000 2.394 252 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 252 I C 2.458 178.375 176.117 -0.334 0.000 1.136 252 I CA 1.297 62.096 61.300 -0.836 0.000 1.425 252 I CB -0.443 37.024 38.000 -0.888 0.000 1.079 252 I HN 0.273 nan 8.210 nan 0.000 0.425 253 A N 0.167 122.831 122.820 -0.260 0.000 2.209 253 A HA -0.084 4.236 4.320 -0.000 0.000 0.212 253 A C 2.045 179.577 177.584 -0.086 0.000 1.158 253 A CA 1.519 53.474 52.037 -0.137 0.000 0.742 253 A CB -0.401 18.521 19.000 -0.129 0.000 0.790 253 A HN 0.507 nan 8.150 nan 0.000 0.472 254 S N -1.686 113.957 115.700 -0.095 0.000 2.666 254 S HA 0.265 4.735 4.470 -0.000 0.000 0.239 254 S C 0.267 174.879 174.600 0.020 0.000 1.031 254 S CA -0.683 57.493 58.200 -0.040 0.000 1.015 254 S CB 0.076 63.239 63.200 -0.062 0.000 0.981 254 S HN 0.424 nan 8.310 nan 0.000 0.547 255 N N 0.000 118.754 118.700 0.090 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.184 53.050 0.224 0.000 0.885 255 N CB 0.000 38.728 38.487 0.402 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667