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 2fo9_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 0.000 176.114 176.094 0.033 0.000 1.182 16 V CA 0.000 62.316 62.300 0.026 0.000 1.235 16 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 17 V N 3.150 123.087 119.914 0.039 0.000 2.509 17 V HA 0.726 4.846 4.120 -0.000 0.000 0.284 17 V C 1.291 177.410 176.094 0.042 0.000 1.047 17 V CA 0.875 63.199 62.300 0.039 0.000 0.952 17 V CB 1.265 33.111 31.823 0.039 0.000 0.988 17 V HN 1.655 nan 8.190 nan 0.000 0.469 18 G N 3.405 112.229 108.800 0.041 0.000 2.221 18 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.265 18 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.265 18 G C 0.396 175.331 174.900 0.058 0.000 1.041 18 G CA 0.202 45.331 45.100 0.047 0.000 0.807 18 G HN 1.333 nan 8.290 nan 0.000 0.502 19 G N -2.034 106.797 108.800 0.052 0.000 2.753 19 G HA2 0.847 4.807 3.960 -0.000 0.000 0.285 19 G HA3 0.847 4.807 3.960 -0.000 0.000 0.285 19 G C -0.339 174.594 174.900 0.056 0.000 1.344 19 G CA 0.373 45.510 45.100 0.062 0.000 1.050 19 G HN 0.909 nan 8.290 nan 0.000 0.532 20 T N -1.335 113.255 114.554 0.061 0.000 2.883 20 T HA 0.418 4.768 4.350 -0.000 0.000 0.296 20 T C -0.792 173.936 174.700 0.046 0.000 1.117 20 T CA -0.515 61.617 62.100 0.054 0.000 1.006 20 T CB 1.679 70.586 68.868 0.065 0.000 1.191 20 T HN 0.563 nan 8.240 nan 0.000 0.508 21 E N 1.753 121.980 120.200 0.046 0.000 2.417 21 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 21 E C 0.014 176.671 176.600 0.094 0.000 1.000 21 E CA -0.500 55.935 56.400 0.058 0.000 0.919 21 E CB 0.505 30.251 29.700 0.076 0.000 0.955 21 E HN 0.704 nan 8.360 nan 0.000 0.455 22 A N 4.549 127.445 122.820 0.128 0.000 2.386 22 A HA 0.054 4.374 4.320 -0.000 0.000 0.248 22 A C 0.191 177.853 177.584 0.130 0.000 1.082 22 A CA -0.334 51.805 52.037 0.169 0.000 0.789 22 A CB 0.623 19.804 19.000 0.301 0.000 1.025 22 A HN 0.837 nan 8.150 nan 0.000 0.490 23 Q N 0.204 119.995 119.800 -0.016 0.000 2.392 23 Q HA 0.173 4.513 4.340 -0.000 0.000 0.262 23 Q C 0.325 176.213 176.000 -0.187 0.000 1.003 23 Q CA -0.457 55.285 55.803 -0.102 0.000 0.888 23 Q CB 0.405 29.047 28.738 -0.160 0.000 1.260 23 Q HN 0.650 nan 8.270 nan 0.000 0.435 24 R N 2.962 123.266 120.500 -0.327 0.000 2.584 24 R HA -0.215 4.125 4.340 -0.000 0.000 0.315 24 R C -0.620 175.536 176.300 -0.240 0.000 0.863 24 R CA 1.535 57.340 56.100 -0.493 0.000 1.139 24 R CB -0.954 29.147 30.300 -0.332 0.000 0.880 24 R HN 0.889 nan 8.270 nan 0.000 0.413 25 N N 1.849 120.459 118.700 -0.150 0.000 2.708 25 N HA -0.280 4.460 4.740 -0.000 0.000 0.251 25 N C -0.078 175.398 175.510 -0.056 0.000 1.017 25 N CA 1.122 54.177 53.050 0.008 0.000 0.742 25 N CB -0.758 37.784 38.487 0.092 0.000 0.943 25 N HN 0.768 nan 8.380 nan 0.000 0.539 26 S N -2.629 112.967 115.700 -0.173 0.000 2.558 26 S HA 0.049 4.519 4.470 -0.000 0.000 0.217 26 S C 0.064 174.271 174.600 -0.654 0.000 0.975 26 S CA -0.171 57.764 58.200 -0.440 0.000 0.912 26 S CB -0.055 62.780 63.200 -0.608 0.000 0.776 26 S HN 0.504 nan 8.310 nan 0.000 0.526 27 W N 2.383 123.607 121.300 -0.127 0.000 2.104 27 W HA 0.426 5.086 4.660 -0.000 0.000 0.291 27 W C -2.158 174.348 176.519 -0.023 0.000 0.936 27 W CA -1.963 55.283 57.345 -0.165 0.000 1.856 27 W CB 1.060 30.376 29.460 -0.239 0.000 2.036 27 W HN 0.044 nan 8.180 nan 0.000 0.393 28 P HA -0.204 nan 4.420 nan 0.000 0.226 28 P C 1.307 178.708 177.300 0.169 0.000 1.146 28 P CA 1.742 64.930 63.100 0.145 0.000 0.773 28 P CB 0.244 31.992 31.700 0.081 0.000 0.772 29 S N -2.276 113.549 115.700 0.207 0.000 2.535 29 S HA 0.041 4.510 4.470 -0.000 0.000 0.214 29 S C 1.054 175.781 174.600 0.212 0.000 0.980 29 S CA -0.389 57.928 58.200 0.196 0.000 0.907 29 S CB -0.622 62.702 63.200 0.207 0.000 0.790 29 S HN 0.060 nan 8.310 nan 0.000 0.510 30 Q N 2.032 121.985 119.800 0.255 0.000 2.297 30 Q HA 0.500 4.840 4.340 -0.000 0.000 0.267 30 Q C -0.419 175.757 176.000 0.292 0.000 1.006 30 Q CA -0.288 55.665 55.803 0.251 0.000 0.896 30 Q CB 0.314 29.182 28.738 0.216 0.000 1.186 30 Q HN 0.622 nan 8.270 nan 0.000 0.392 31 I N -0.111 120.628 120.570 0.283 0.000 2.957 31 I HA 0.711 4.881 4.170 -0.000 0.000 0.310 31 I C -0.724 175.595 176.117 0.336 0.000 1.063 31 I CA -0.830 60.623 61.300 0.255 0.000 1.033 31 I CB 2.409 40.485 38.000 0.126 0.000 1.230 31 I HN 0.441 nan 8.210 nan 0.000 0.447 32 S N 3.321 119.115 115.700 0.155 0.000 2.456 32 S HA 0.690 5.160 4.470 -0.000 0.000 0.316 32 S C -0.998 173.634 174.600 0.054 0.000 1.089 32 S CA -0.554 57.714 58.200 0.113 0.000 1.101 32 S CB 0.703 63.733 63.200 -0.284 0.000 0.995 32 S HN 0.723 nan 8.310 nan 0.000 0.468 33 L N 5.824 127.071 121.223 0.040 0.000 2.264 33 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 33 L C -0.482 176.432 176.870 0.073 0.000 1.044 33 L CA 0.445 55.301 54.840 0.026 0.000 0.807 33 L CB 1.030 43.063 42.059 -0.042 0.000 1.192 33 L HN 0.771 nan 8.230 nan 0.000 0.425 34 Q N 4.335 124.271 119.800 0.226 0.000 2.433 34 Q HA 0.517 4.856 4.340 -0.000 0.000 0.279 34 Q C -1.696 174.667 176.000 0.606 0.000 1.105 34 Q CA -0.817 55.188 55.803 0.336 0.000 0.815 34 Q CB 2.491 31.372 28.738 0.238 0.000 1.403 34 Q HN 0.616 nan 8.270 nan 0.000 0.435 35 Y N -2.115 118.406 120.300 0.369 0.000 2.524 35 Y HA 0.612 5.162 4.550 -0.001 0.000 0.344 35 Y C -0.747 175.099 175.900 -0.090 0.000 1.012 35 Y CA -1.514 56.669 58.100 0.138 0.000 1.068 35 Y CB 1.206 39.584 38.460 -0.136 0.000 1.249 35 Y HN 0.566 nan 8.280 nan 0.000 0.468 36 R N 1.730 121.872 120.500 -0.596 0.000 2.316 36 R HA 0.416 4.755 4.340 -0.000 0.000 0.314 36 R C -1.016 174.940 176.300 -0.573 0.000 1.069 36 R CA 0.057 55.477 56.100 -1.133 0.000 0.959 36 R CB 0.324 29.841 30.300 -1.304 0.000 0.987 36 R HN 0.835 nan 8.270 nan 0.000 0.446 37 S N 3.700 119.060 115.700 -0.566 0.000 2.567 37 S HA 0.331 4.801 4.470 -0.000 0.000 0.262 37 S C 0.658 175.107 174.600 -0.253 0.000 1.237 37 S CA -0.065 57.953 58.200 -0.303 0.000 1.093 37 S CB 1.290 64.320 63.200 -0.285 0.000 1.095 37 S HN 1.046 nan 8.310 nan 0.000 0.489 38 G N 3.173 111.845 108.800 -0.213 0.000 3.274 38 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.313 38 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.313 38 G C 1.012 175.785 174.900 -0.212 0.000 1.295 38 G CA 0.664 45.662 45.100 -0.169 0.000 1.004 38 G HN 0.777 nan 8.290 nan 0.000 0.614 39 S N 0.629 116.217 115.700 -0.186 0.000 2.629 39 S HA 0.583 5.052 4.470 -0.000 0.000 0.236 39 S C 0.610 175.100 174.600 -0.184 0.000 1.010 39 S CA 1.109 59.209 58.200 -0.167 0.000 0.981 39 S CB -0.395 62.749 63.200 -0.093 0.000 0.919 39 S HN 1.794 nan 8.310 nan 0.000 0.514 40 S N -0.584 114.960 115.700 -0.259 0.000 2.704 40 S HA 0.817 5.287 4.470 -0.000 0.000 0.296 40 S C -1.419 172.938 174.600 -0.404 0.000 1.138 40 S CA -0.911 57.173 58.200 -0.194 0.000 0.875 40 S CB 0.561 63.710 63.200 -0.086 0.000 1.151 40 S HN 0.380 nan 8.310 nan 0.000 0.500 41 W N -0.066 121.147 121.300 -0.144 0.000 2.689 41 W HA 0.776 5.436 4.660 -0.000 0.000 0.340 41 W C -0.191 176.182 176.519 -0.243 0.000 1.060 41 W CA -0.541 56.684 57.345 -0.201 0.000 1.218 41 W CB 2.038 31.434 29.460 -0.107 0.000 1.410 41 W HN 0.991 nan 8.180 nan 0.000 0.528 42 A N 1.515 124.212 122.820 -0.206 0.000 2.374 42 A HA 0.481 4.800 4.320 -0.000 0.000 0.305 42 A C -1.469 176.102 177.584 -0.021 0.000 1.053 42 A CA -0.825 51.094 52.037 -0.197 0.000 0.726 42 A CB 0.602 19.361 19.000 -0.402 0.000 1.229 42 A HN 0.765 nan 8.150 nan 0.000 0.431 43 H N 0.974 120.063 119.070 0.032 0.000 2.815 43 H HA 0.403 4.959 4.556 -0.001 0.000 0.350 43 H C 0.909 176.377 175.328 0.234 0.000 1.080 43 H CA 1.833 57.937 56.048 0.094 0.000 1.433 43 H CB 1.158 30.919 29.762 -0.003 0.000 1.432 43 H HN 0.593 nan 8.280 nan 0.000 0.592 44 T N 2.558 116.901 114.554 -0.352 0.000 3.010 44 T HA 0.248 4.598 4.350 -0.000 0.000 0.253 44 T C -0.483 174.086 174.700 -0.218 0.000 0.939 44 T CA 0.523 62.590 62.100 -0.056 0.000 0.910 44 T CB 0.107 69.109 68.868 0.222 0.000 1.226 44 T HN 0.613 nan 8.240 nan 0.000 0.508 45 c N -0.031 118.292 118.600 -0.463 0.000 3.318 45 c HA 0.816 5.386 4.570 -0.000 0.000 0.322 45 c C 0.725 174.805 174.090 -0.016 0.000 1.398 45 c CA -0.835 55.398 56.329 -0.159 0.000 1.339 45 c CB 1.234 43.677 42.510 -0.112 0.000 1.668 45 c HN 0.572 nan 8.230 nan 0.000 0.462 46 G N -0.457 108.429 108.800 0.144 0.000 2.613 46 G HA2 0.830 4.789 3.960 -0.000 0.000 0.303 46 G HA3 0.830 4.789 3.960 -0.000 0.000 0.303 46 G C -0.358 174.605 174.900 0.104 0.000 1.312 46 G CA 0.134 45.379 45.100 0.243 0.000 1.036 46 G HN 1.481 nan 8.290 nan 0.000 0.513 47 G N -2.364 106.509 108.800 0.121 0.000 2.451 47 G HA2 0.531 4.490 3.960 -0.000 0.000 0.292 47 G HA3 0.531 4.490 3.960 -0.000 0.000 0.292 47 G C -1.429 173.520 174.900 0.083 0.000 1.427 47 G CA -0.368 44.769 45.100 0.061 0.000 0.792 47 G HN 0.726 nan 8.290 nan 0.000 0.498 48 T N 0.620 115.212 114.554 0.064 0.000 2.841 48 T HA 0.461 4.810 4.350 -0.000 0.000 0.285 48 T C -0.704 174.049 174.700 0.090 0.000 0.991 48 T CA -0.385 61.764 62.100 0.081 0.000 0.966 48 T CB 1.698 70.598 68.868 0.053 0.000 0.962 48 T HN 0.592 nan 8.240 nan 0.000 0.438 49 L N 5.630 126.916 121.223 0.105 0.000 2.369 49 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 49 L C 0.906 177.837 176.870 0.102 0.000 1.108 49 L CA 0.155 55.056 54.840 0.102 0.000 0.852 49 L CB -0.183 41.934 42.059 0.097 0.000 1.169 49 L HN 0.777 nan 8.230 nan 0.000 0.452 50 I N 0.888 121.524 120.570 0.110 0.000 4.035 50 I HA 0.402 4.572 4.170 -0.000 0.000 0.321 50 I C 0.387 176.560 176.117 0.094 0.000 1.289 50 I CA -0.134 61.219 61.300 0.087 0.000 1.236 50 I CB -0.018 38.017 38.000 0.057 0.000 1.076 50 I HN 0.403 nan 8.210 nan 0.000 0.418 51 R N 0.982 121.568 120.500 0.144 0.000 2.764 51 R HA 0.351 4.691 4.340 -0.000 0.000 0.270 51 R C 0.108 176.488 176.300 0.134 0.000 1.014 51 R CA -0.581 55.612 56.100 0.156 0.000 0.904 51 R CB 1.132 31.593 30.300 0.268 0.000 1.236 51 R HN 0.046 nan 8.270 nan 0.000 0.466 52 Q N 0.522 120.381 119.800 0.098 0.000 2.234 52 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 52 Q C 0.645 176.663 176.000 0.030 0.000 0.980 52 Q CA 2.073 57.910 55.803 0.057 0.000 0.869 52 Q CB 0.030 28.792 28.738 0.039 0.000 0.912 52 Q HN 0.590 nan 8.270 nan 0.000 0.436 53 N N -2.539 116.181 118.700 0.033 0.000 2.238 53 N HA 0.123 4.863 4.740 -0.000 0.000 0.235 53 N C -1.038 174.302 175.510 -0.283 0.000 1.209 53 N CA -0.433 52.544 53.050 -0.121 0.000 0.879 53 N CB 0.508 38.883 38.487 -0.187 0.000 1.136 53 N HN 0.013 nan 8.380 nan 0.000 0.517 54 W N 1.010 122.300 121.300 -0.016 0.000 2.839 54 W HA 0.585 5.245 4.660 -0.001 0.000 0.334 54 W C -1.000 175.508 176.519 -0.018 0.000 1.064 54 W CA -0.714 56.615 57.345 -0.026 0.000 1.236 54 W CB 1.909 31.344 29.460 -0.041 0.000 1.405 54 W HN -0.308 nan 8.180 nan 0.000 0.478 55 V N 4.641 124.694 119.914 0.231 0.000 2.604 55 V HA 0.466 4.586 4.120 -0.000 0.000 0.305 55 V C -0.298 175.875 176.094 0.132 0.000 1.043 55 V CA -1.161 61.220 62.300 0.135 0.000 0.888 55 V CB 1.899 33.756 31.823 0.057 0.000 0.995 55 V HN 0.598 nan 8.190 nan 0.000 0.429 56 M N 4.236 123.889 119.600 0.088 0.000 2.238 56 M HA 0.658 5.138 4.480 -0.000 0.000 0.350 56 M C -0.433 175.873 176.300 0.009 0.000 1.138 56 M CA 0.400 55.736 55.300 0.059 0.000 1.040 56 M CB 1.516 34.146 32.600 0.050 0.000 1.639 56 M HN 0.835 nan 8.290 nan 0.000 0.451 57 T N 2.633 117.168 114.554 -0.032 0.000 2.645 57 T HA 0.796 5.146 4.350 -0.000 0.000 0.300 57 T C -1.582 173.011 174.700 -0.178 0.000 1.210 57 T CA -0.394 61.646 62.100 -0.100 0.000 1.034 57 T CB 1.353 70.143 68.868 -0.130 0.000 1.537 57 T HN 0.825 nan 8.240 nan 0.000 0.492 58 A N 0.448 123.099 122.820 -0.283 0.000 2.316 58 A HA 0.735 5.055 4.320 -0.000 0.000 0.284 58 A C 1.460 178.729 177.584 -0.525 0.000 1.115 58 A CA 0.251 52.033 52.037 -0.425 0.000 0.812 58 A CB 0.339 18.993 19.000 -0.577 0.000 1.064 58 A HN 1.196 nan 8.150 nan 0.000 0.489 59 A N 0.947 123.363 122.820 -0.672 0.000 1.972 59 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 59 A C 1.737 178.892 177.584 -0.714 0.000 1.169 59 A CA 1.726 53.274 52.037 -0.815 0.000 0.635 59 A CB -0.984 17.175 19.000 -1.402 0.000 0.810 59 A HN 1.075 nan 8.150 nan 0.000 0.446 60 H N -2.272 116.395 119.070 -0.672 0.000 2.559 60 H HA -0.015 4.541 4.556 -0.000 0.000 0.273 60 H C 1.616 176.907 175.328 -0.062 0.000 1.000 60 H CA 1.153 57.108 56.048 -0.155 0.000 1.195 60 H CB -0.538 29.257 29.762 0.056 0.000 1.368 60 H HN 0.419 nan 8.280 nan 0.000 0.592 61 c N 1.341 119.714 118.600 -0.378 0.000 2.495 61 c HA 0.038 4.608 4.570 -0.000 0.000 0.275 61 c C 2.159 176.155 174.090 -0.157 0.000 1.392 61 c CA 0.617 56.800 56.329 -0.243 0.000 1.766 61 c CB -0.349 41.952 42.510 -0.349 0.000 1.933 61 c HN 0.664 nan 8.230 nan 0.000 0.519 62 V N -3.193 116.608 119.914 -0.189 0.000 2.915 62 V HA 0.343 4.463 4.120 -0.000 0.000 0.364 62 V C 0.499 176.648 176.094 0.093 0.000 1.354 62 V CA 0.329 62.548 62.300 -0.135 0.000 1.213 62 V CB -0.488 31.124 31.823 -0.352 0.000 1.268 62 V HN 0.129 nan 8.190 nan 0.000 0.557 63 D N 1.353 121.843 120.400 0.149 0.000 2.213 63 D HA 0.051 4.690 4.640 -0.000 0.000 0.205 63 D C 1.290 177.705 176.300 0.193 0.000 0.961 63 D CA 0.726 54.858 54.000 0.220 0.000 0.853 63 D CB 0.291 41.279 40.800 0.313 0.000 0.967 63 D HN 0.515 nan 8.370 nan 0.000 0.496 64 R N 1.274 121.886 120.500 0.187 0.000 2.441 64 R HA 0.108 4.448 4.340 -0.000 0.000 0.284 64 R C -0.240 176.140 176.300 0.133 0.000 1.070 64 R CA -0.149 56.024 56.100 0.122 0.000 1.047 64 R CB 0.582 30.912 30.300 0.050 0.000 1.016 64 R HN -0.083 nan 8.270 nan 0.000 0.477 65 E N 5.482 125.718 120.200 0.060 0.000 1.861 65 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 65 E C -0.548 176.007 176.600 -0.076 0.000 1.137 65 E CA 0.035 56.457 56.400 0.036 0.000 0.944 65 E CB 0.309 30.031 29.700 0.035 0.000 1.092 65 E HN 0.342 nan 8.360 nan 0.000 0.420 66 L N 0.529 121.615 121.223 -0.228 0.000 2.257 66 L HA 0.488 4.827 4.340 -0.000 0.000 0.257 66 L C 0.279 176.830 176.870 -0.531 0.000 1.033 66 L CA -1.144 53.445 54.840 -0.417 0.000 0.835 66 L CB 1.854 43.554 42.059 -0.599 0.000 1.398 66 L HN 0.094 nan 8.230 nan 0.000 0.429 67 T N 0.891 115.208 114.554 -0.394 0.000 2.744 67 T HA 0.553 4.903 4.350 -0.000 0.000 0.291 67 T C -0.705 173.923 174.700 -0.121 0.000 0.957 67 T CA -0.075 61.918 62.100 -0.178 0.000 1.002 67 T CB 0.081 68.905 68.868 -0.073 0.000 0.919 67 T HN 0.084 nan 8.240 nan 0.000 0.468 68 F N 2.539 122.655 119.950 0.277 0.000 2.483 68 F HA 0.719 5.246 4.527 -0.001 0.000 0.329 68 F C 0.731 176.685 175.800 0.256 0.000 1.064 68 F CA -1.238 56.947 58.000 0.308 0.000 0.986 68 F CB 1.523 40.620 39.000 0.162 0.000 1.218 68 F HN 0.444 nan 8.300 nan 0.000 0.484 69 R N 0.078 120.792 120.500 0.357 0.000 2.668 69 R HA 0.847 5.187 4.340 -0.000 0.000 0.272 69 R C -2.546 173.751 176.300 -0.006 0.000 1.019 69 R CA -0.859 55.239 56.100 -0.003 0.000 0.894 69 R CB 1.693 31.671 30.300 -0.537 0.000 1.228 69 R HN 0.450 nan 8.270 nan 0.000 0.460 70 V N 2.670 122.554 119.914 -0.051 0.000 2.513 70 V HA 0.463 4.583 4.120 -0.000 0.000 0.299 70 V C -0.605 175.417 176.094 -0.121 0.000 1.035 70 V CA -0.710 61.559 62.300 -0.053 0.000 0.889 70 V CB 1.958 33.762 31.823 -0.032 0.000 0.988 70 V HN 0.597 nan 8.190 nan 0.000 0.440 71 V N 5.729 125.553 119.914 -0.151 0.000 2.378 71 V HA 0.541 4.661 4.120 -0.000 0.000 0.288 71 V C -0.096 175.891 176.094 -0.179 0.000 1.016 71 V CA -0.629 61.496 62.300 -0.291 0.000 0.840 71 V CB 1.599 33.183 31.823 -0.399 0.000 0.994 71 V HN 0.721 nan 8.190 nan 0.000 0.431 72 V N 1.554 121.369 119.914 -0.165 0.000 2.850 72 V HA 0.998 5.117 4.120 -0.000 0.000 0.315 72 V C 1.011 177.085 176.094 -0.032 0.000 1.064 72 V CA 0.085 62.363 62.300 -0.037 0.000 0.979 72 V CB 1.132 32.956 31.823 0.001 0.000 1.039 72 V HN 1.524 nan 8.190 nan 0.000 0.452 73 G N 1.158 110.003 108.800 0.075 0.000 2.179 73 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 73 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 73 G C 0.006 174.942 174.900 0.060 0.000 1.010 73 G CA 0.683 45.843 45.100 0.100 0.000 0.736 73 G HN 1.396 nan 8.290 nan 0.000 0.513 74 E N -0.978 119.285 120.200 0.105 0.000 2.349 74 E HA 0.648 4.998 4.350 -0.000 0.000 0.265 74 E C 0.819 177.672 176.600 0.423 0.000 1.064 74 E CA -0.370 56.102 56.400 0.119 0.000 0.886 74 E CB 0.762 30.407 29.700 -0.092 0.000 1.036 74 E HN 0.429 nan 8.360 nan 0.000 0.413 75 H N 2.045 121.267 119.070 0.252 0.000 1.775 75 H HA 0.304 4.860 4.556 -0.000 0.000 0.164 75 H C -0.677 174.877 175.328 0.376 0.000 0.968 75 H CA -0.019 56.233 56.048 0.341 0.000 1.007 75 H CB 0.359 30.207 29.762 0.144 0.000 0.967 75 H HN 0.400 nan 8.280 nan 0.000 0.327 76 N N 1.726 120.493 118.700 0.112 0.000 2.511 76 N HA 0.114 4.854 4.740 -0.000 0.000 0.249 76 N C 0.638 176.130 175.510 -0.029 0.000 0.971 76 N CA -0.061 53.002 53.050 0.023 0.000 0.938 76 N CB 0.958 39.475 38.487 0.050 0.000 1.131 76 N HN 0.426 nan 8.380 nan 0.000 0.505 77 L N 2.223 123.371 121.223 -0.125 0.000 2.261 77 L HA -0.097 4.243 4.340 -0.000 0.000 0.216 77 L C 1.145 177.966 176.870 -0.081 0.000 1.114 77 L CA 0.834 55.547 54.840 -0.213 0.000 0.777 77 L CB -0.119 41.742 42.059 -0.329 0.000 0.910 77 L HN 0.474 nan 8.230 nan 0.000 0.440 78 N N -0.008 118.672 118.700 -0.033 0.000 2.230 78 N HA 0.045 4.785 4.740 -0.000 0.000 0.202 78 N C -0.049 175.467 175.510 0.010 0.000 1.119 78 N CA 0.125 53.172 53.050 -0.005 0.000 0.851 78 N CB 0.658 39.147 38.487 0.003 0.000 0.990 78 N HN 0.556 nan 8.380 nan 0.000 0.497 79 Q N -0.699 119.110 119.800 0.016 0.000 2.435 79 Q HA 0.321 4.661 4.340 -0.000 0.000 0.282 79 Q C -1.616 174.406 176.000 0.036 0.000 1.020 79 Q CA -0.896 54.922 55.803 0.026 0.000 0.820 79 Q CB 0.934 29.688 28.738 0.027 0.000 1.436 79 Q HN -0.179 nan 8.270 nan 0.000 0.395 80 N N 1.868 120.590 118.700 0.037 0.000 2.452 80 N HA 0.072 4.812 4.740 -0.000 0.000 0.266 80 N C -0.562 174.963 175.510 0.026 0.000 1.175 80 N CA 0.168 53.245 53.050 0.044 0.000 0.945 80 N CB 0.588 39.098 38.487 0.038 0.000 1.063 80 N HN 0.626 nan 8.380 nan 0.000 0.472 81 N N 0.775 119.484 118.700 0.015 0.000 2.325 81 N HA 0.096 4.836 4.740 -0.000 0.000 0.182 81 N C 1.054 176.520 175.510 -0.074 0.000 1.088 81 N CA 0.300 53.340 53.050 -0.017 0.000 0.879 81 N CB 0.462 38.947 38.487 -0.004 0.000 0.983 81 N HN 0.739 nan 8.380 nan 0.000 0.471 82 G N 0.435 109.202 108.800 -0.054 0.000 2.147 82 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 82 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 82 G C 0.724 175.529 174.900 -0.157 0.000 1.005 82 G CA 0.984 46.045 45.100 -0.065 0.000 0.713 82 G HN 0.474 nan 8.290 nan 0.000 0.515 83 T N -3.287 111.137 114.554 -0.217 0.000 3.087 83 T HA 0.444 4.793 4.350 -0.000 0.000 0.283 83 T C 0.391 175.027 174.700 -0.108 0.000 0.956 83 T CA 0.608 62.488 62.100 -0.366 0.000 0.894 83 T CB 0.828 69.182 68.868 -0.856 0.000 1.160 83 T HN 0.352 nan 8.240 nan 0.000 0.532 84 E N 1.805 121.949 120.200 -0.093 0.000 2.349 84 E HA 0.562 4.912 4.350 -0.000 0.000 0.265 84 E C -0.385 176.127 176.600 -0.146 0.000 1.064 84 E CA -0.231 56.058 56.400 -0.184 0.000 0.886 84 E CB 0.635 30.111 29.700 -0.374 0.000 1.036 84 E HN 0.408 nan 8.360 nan 0.000 0.413 85 Q N 1.383 121.021 119.800 -0.270 0.000 2.274 85 Q HA 0.338 4.677 4.340 -0.000 0.000 0.268 85 Q C -1.442 174.391 176.000 -0.279 0.000 1.015 85 Q CA -0.652 55.079 55.803 -0.120 0.000 0.775 85 Q CB 1.453 30.170 28.738 -0.035 0.000 1.256 85 Q HN 0.490 nan 8.270 nan 0.000 0.442 86 Y N 0.825 121.074 120.300 -0.086 0.000 2.331 86 Y HA 0.606 5.155 4.550 -0.001 0.000 0.338 86 Y C -0.048 175.774 175.900 -0.130 0.000 0.992 86 Y CA -0.805 57.209 58.100 -0.145 0.000 1.121 86 Y CB 1.365 39.703 38.460 -0.204 0.000 1.184 86 Y HN 0.262 nan 8.280 nan 0.000 0.469 87 V N 1.869 121.769 119.914 -0.022 0.000 2.971 87 V HA 0.739 4.859 4.120 -0.000 0.000 0.309 87 V C 0.284 176.346 176.094 -0.053 0.000 1.130 87 V CA -1.160 61.120 62.300 -0.034 0.000 0.964 87 V CB 2.070 33.870 31.823 -0.037 0.000 1.029 87 V HN 0.941 nan 8.190 nan 0.000 0.427 88 G N 1.139 109.920 108.800 -0.032 0.000 2.562 88 G HA2 0.540 4.499 3.960 -0.000 0.000 0.275 88 G HA3 0.540 4.499 3.960 -0.000 0.000 0.275 88 G C -0.800 174.103 174.900 0.006 0.000 1.196 88 G CA -0.446 44.655 45.100 0.001 0.000 0.908 88 G HN 0.606 nan 8.290 nan 0.000 0.524 89 V N 0.628 120.575 119.914 0.056 0.000 2.370 89 V HA 0.225 4.344 4.120 -0.000 0.000 0.283 89 V C 0.997 177.105 176.094 0.023 0.000 1.023 89 V CA -0.291 62.029 62.300 0.034 0.000 0.857 89 V CB 1.157 33.045 31.823 0.108 0.000 0.985 89 V HN 0.989 nan 8.190 nan 0.000 0.443 90 Q N 3.455 123.226 119.800 -0.048 0.000 2.134 90 Q HA 0.097 4.437 4.340 -0.000 0.000 0.195 90 Q C 0.672 176.649 176.000 -0.038 0.000 0.958 90 Q CA 0.885 56.659 55.803 -0.049 0.000 0.840 90 Q CB 0.481 29.159 28.738 -0.101 0.000 0.918 90 Q HN 0.564 nan 8.270 nan 0.000 0.467 91 K N 0.175 120.527 120.400 -0.080 0.000 2.464 91 K HA 0.470 4.790 4.320 -0.000 0.000 0.253 91 K C -1.785 174.812 176.600 -0.004 0.000 0.933 91 K CA -0.413 55.855 56.287 -0.033 0.000 0.801 91 K CB 1.636 34.107 32.500 -0.049 0.000 1.271 91 K HN 0.084 nan 8.250 nan 0.000 0.430 92 I N 3.809 124.413 120.570 0.057 0.000 2.410 92 I HA 0.372 4.541 4.170 -0.000 0.000 0.286 92 I C -0.901 175.290 176.117 0.124 0.000 1.009 92 I CA -1.233 60.113 61.300 0.076 0.000 1.111 92 I CB 1.999 40.038 38.000 0.065 0.000 1.262 92 I HN 0.171 nan 8.210 nan 0.000 0.443 93 V N 7.370 127.390 119.914 0.176 0.000 2.304 93 V HA 0.312 4.431 4.120 -0.000 0.000 0.278 93 V C 0.140 176.405 176.094 0.285 0.000 1.018 93 V CA -0.641 61.790 62.300 0.219 0.000 0.814 93 V CB 1.575 33.531 31.823 0.220 0.000 1.021 93 V HN 0.399 nan 8.190 nan 0.000 0.440 94 V N 3.819 123.869 119.914 0.227 0.000 2.644 94 V HA 0.287 4.406 4.120 -0.000 0.000 0.295 94 V C 0.605 176.830 176.094 0.218 0.000 1.053 94 V CA -0.731 61.681 62.300 0.186 0.000 0.987 94 V CB 1.326 33.229 31.823 0.134 0.000 1.006 94 V HN 0.817 nan 8.190 nan 0.000 0.472 95 H N 7.421 126.452 119.070 -0.065 0.000 3.034 95 H HA 0.039 4.594 4.556 -0.000 0.000 0.324 95 H C -1.480 173.789 175.328 -0.099 0.000 1.015 95 H CA -1.131 54.694 56.048 -0.371 0.000 1.429 95 H CB 1.606 30.981 29.762 -0.645 0.000 1.429 95 H HN 0.406 nan 8.280 nan 0.000 0.585 96 P HA -0.164 nan 4.420 nan 0.000 0.226 96 P C 0.281 177.521 177.300 -0.100 0.000 1.146 96 P CA 1.162 64.127 63.100 -0.224 0.000 0.773 96 P CB 0.057 31.525 31.700 -0.386 0.000 0.772 97 Y N -2.479 117.830 120.300 0.015 0.000 2.458 97 Y HA 0.173 4.723 4.550 -0.000 0.000 0.256 97 Y C 1.235 177.082 175.900 -0.089 0.000 1.159 97 Y CA -1.793 56.162 58.100 -0.242 0.000 1.261 97 Y CB -0.735 37.159 38.460 -0.944 0.000 1.119 97 Y HN 0.061 nan 8.280 nan 0.000 0.524 98 W N 2.915 124.280 121.300 0.109 0.000 2.264 98 W HA 0.059 4.719 4.660 -0.000 0.000 0.331 98 W C -0.657 175.917 176.519 0.093 0.000 1.364 98 W CA 0.383 57.806 57.345 0.130 0.000 1.253 98 W CB 0.381 29.904 29.460 0.106 0.000 1.215 98 W HN 0.142 nan 8.180 nan 0.000 0.561 99 N N 4.075 122.217 118.700 -0.929 0.000 2.531 99 N HA 0.066 4.806 4.740 -0.000 0.000 0.268 99 N C 0.610 175.290 175.510 -1.383 0.000 1.023 99 N CA -0.305 52.221 53.050 -0.872 0.000 0.896 99 N CB 1.242 39.479 38.487 -0.417 0.000 1.233 99 N HN 0.315 nan 8.380 nan 0.000 0.512 100 T N 1.180 115.082 114.554 -1.087 0.000 2.778 100 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 100 T C 0.527 175.014 174.700 -0.355 0.000 1.050 100 T CA 1.152 62.917 62.100 -0.558 0.000 1.137 100 T CB -0.043 68.767 68.868 -0.096 0.000 0.860 100 T HN 0.587 nan 8.240 nan 0.000 0.468 101 D N 0.633 120.835 120.400 -0.330 0.000 2.328 101 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 101 D C 0.252 176.419 176.300 -0.222 0.000 1.072 101 D CA 0.361 54.234 54.000 -0.211 0.000 0.850 101 D CB 0.295 41.004 40.800 -0.151 0.000 0.922 101 D HN 0.268 nan 8.370 nan 0.000 0.516 102 D N 0.896 121.108 120.400 -0.313 0.000 2.846 102 D HA -0.014 4.626 4.640 -0.000 0.000 0.279 102 D C 1.042 177.195 176.300 -0.246 0.000 1.222 102 D CA -0.305 53.551 54.000 -0.241 0.000 0.769 102 D CB 0.652 41.340 40.800 -0.187 0.000 1.299 102 D HN -0.232 nan 8.370 nan 0.000 0.537 103 V N 1.784 121.572 119.914 -0.210 0.000 2.568 103 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 103 V C 2.089 178.110 176.094 -0.121 0.000 1.072 103 V CA 2.575 64.862 62.300 -0.023 0.000 1.084 103 V CB -0.180 31.621 31.823 -0.037 0.000 0.676 103 V HN 0.472 nan 8.190 nan 0.000 0.469 104 A N -0.449 122.199 122.820 -0.286 0.000 2.121 104 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 104 A C 2.281 179.815 177.584 -0.084 0.000 1.154 104 A CA 1.559 53.439 52.037 -0.262 0.000 0.679 104 A CB -0.636 18.214 19.000 -0.251 0.000 0.795 104 A HN 0.847 nan 8.150 nan 0.000 0.458 105 A N -1.393 121.395 122.820 -0.053 0.000 2.119 105 A HA 0.444 4.763 4.320 -0.000 0.000 0.216 105 A C 1.600 179.184 177.584 -0.001 0.000 1.152 105 A CA 1.439 53.474 52.037 -0.003 0.000 0.708 105 A CB -0.883 18.128 19.000 0.018 0.000 0.805 105 A HN 2.046 nan 8.150 nan 0.000 0.460 106 G N -2.308 106.522 108.800 0.050 0.000 2.587 106 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 106 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 106 G C 0.127 175.127 174.900 0.166 0.000 1.327 106 G CA -0.081 45.006 45.100 -0.020 0.000 0.898 106 G HN 1.118 nan 8.290 nan 0.000 0.551 107 Y N -1.538 118.846 120.300 0.140 0.000 4.177 107 Y HA -0.152 4.398 4.550 -0.001 0.000 0.227 107 Y C 0.896 176.790 175.900 -0.009 0.000 1.154 107 Y CA 1.019 59.117 58.100 -0.003 0.000 1.887 107 Y CB -1.770 36.753 38.460 0.106 0.000 1.594 107 Y HN 0.760 nan 8.280 nan 0.000 0.668 108 D N 1.671 122.079 120.400 0.013 0.000 2.551 108 D HA 0.467 5.107 4.640 -0.000 0.000 0.223 108 D C -0.071 175.985 176.300 -0.406 0.000 1.144 108 D CA 0.369 54.184 54.000 -0.308 0.000 1.025 108 D CB -0.346 40.404 40.800 -0.084 0.000 1.085 108 D HN 0.467 nan 8.370 nan 0.000 0.506 109 I N 0.768 121.069 120.570 -0.448 0.000 2.775 109 I HA 0.635 4.805 4.170 -0.000 0.000 0.295 109 I C -1.926 174.077 176.117 -0.190 0.000 1.287 109 I CA -0.573 60.517 61.300 -0.350 0.000 1.029 109 I CB 1.760 39.471 38.000 -0.482 0.000 1.282 109 I HN 0.225 nan 8.210 nan 0.000 0.426 110 A N 7.238 130.033 122.820 -0.042 0.000 2.572 110 A HA 0.811 5.131 4.320 -0.000 0.000 0.295 110 A C -2.081 175.604 177.584 0.169 0.000 1.072 110 A CA -0.554 51.550 52.037 0.110 0.000 0.691 110 A CB 1.792 20.757 19.000 -0.059 0.000 1.291 110 A HN 0.610 nan 8.150 nan 0.000 0.404 111 L N 1.692 123.061 121.223 0.244 0.000 2.341 111 L HA 0.580 4.919 4.340 -0.000 0.000 0.278 111 L C -1.039 176.010 176.870 0.299 0.000 1.005 111 L CA -0.497 54.491 54.840 0.246 0.000 0.818 111 L CB 1.603 43.739 42.059 0.128 0.000 1.259 111 L HN 0.593 nan 8.230 nan 0.000 0.418 112 L N 3.627 124.994 121.223 0.239 0.000 2.305 112 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 112 L C -0.083 176.683 176.870 -0.172 0.000 1.013 112 L CA -0.523 54.344 54.840 0.046 0.000 0.819 112 L CB 1.769 43.807 42.059 -0.033 0.000 1.227 112 L HN 0.573 nan 8.230 nan 0.000 0.417 113 R N 3.614 123.795 120.500 -0.533 0.000 2.234 113 R HA 0.512 4.852 4.340 -0.000 0.000 0.324 113 R C -0.700 175.300 176.300 -0.500 0.000 1.054 113 R CA -0.487 54.975 56.100 -1.063 0.000 0.912 113 R CB 0.652 30.205 30.300 -1.245 0.000 1.030 113 R HN 0.592 nan 8.270 nan 0.000 0.455 114 L N 3.704 124.674 121.223 -0.421 0.000 2.436 114 L HA 0.237 4.577 4.340 -0.000 0.000 0.265 114 L C 1.487 178.242 176.870 -0.192 0.000 1.168 114 L CA -0.297 54.411 54.840 -0.221 0.000 0.815 114 L CB 1.168 43.134 42.059 -0.154 0.000 1.109 114 L HN 0.818 nan 8.230 nan 0.000 0.462 115 A N 2.126 124.878 122.820 -0.112 0.000 2.121 115 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 115 A C 0.683 178.222 177.584 -0.074 0.000 1.154 115 A CA 1.124 53.112 52.037 -0.082 0.000 0.679 115 A CB -0.120 18.856 19.000 -0.040 0.000 0.795 115 A HN 0.843 nan 8.150 nan 0.000 0.458 116 Q N -1.757 117.997 119.800 -0.076 0.000 2.482 116 Q HA 0.432 4.772 4.340 -0.000 0.000 0.286 116 Q C -1.255 174.710 176.000 -0.058 0.000 1.007 116 Q CA -0.624 55.146 55.803 -0.056 0.000 0.801 116 Q CB 1.845 30.564 28.738 -0.032 0.000 1.455 116 Q HN 0.138 nan 8.270 nan 0.000 0.398 117 S N 1.042 116.718 115.700 -0.040 0.000 2.523 117 S HA 0.389 4.859 4.470 -0.000 0.000 0.275 117 S C 0.151 174.743 174.600 -0.013 0.000 1.281 117 S CA -0.734 57.450 58.200 -0.027 0.000 1.050 117 S CB 0.599 63.791 63.200 -0.012 0.000 0.937 117 S HN 0.410 nan 8.310 nan 0.000 0.492 118 V N 1.924 121.833 119.914 -0.007 0.000 3.083 118 V HA 0.548 4.667 4.120 -0.000 0.000 0.306 118 V C 0.322 176.421 176.094 0.010 0.000 1.077 118 V CA -0.651 61.651 62.300 0.002 0.000 1.073 118 V CB 0.627 32.452 31.823 0.004 0.000 1.081 118 V HN 0.698 nan 8.190 nan 0.000 0.474 119 T N 4.323 118.886 114.554 0.014 0.000 2.771 119 T HA 0.541 4.890 4.350 -0.000 0.000 0.291 119 T C -0.064 174.642 174.700 0.010 0.000 0.954 119 T CA -0.229 61.877 62.100 0.011 0.000 1.045 119 T CB 0.510 69.385 68.868 0.012 0.000 0.917 119 T HN 0.571 nan 8.240 nan 0.000 0.484 120 L N 4.947 126.171 121.223 0.002 0.000 2.349 120 L HA 0.461 4.800 4.340 -0.000 0.000 0.275 120 L C 0.576 177.422 176.870 -0.039 0.000 1.115 120 L CA -0.459 54.378 54.840 -0.005 0.000 0.820 120 L CB 0.239 42.299 42.059 0.001 0.000 1.135 120 L HN 0.800 nan 8.230 nan 0.000 0.445 121 N N -0.516 118.142 118.700 -0.071 0.000 3.588 121 N HA 0.165 4.904 4.740 -0.000 0.000 0.340 121 N C 0.149 175.520 175.510 -0.233 0.000 1.609 121 N CA -0.549 52.402 53.050 -0.164 0.000 0.811 121 N CB 0.224 38.574 38.487 -0.228 0.000 2.184 121 N HN 0.172 nan 8.380 nan 0.000 0.577 122 S N -1.197 114.238 115.700 -0.443 0.000 2.400 122 S HA -0.091 4.378 4.470 -0.000 0.000 0.232 122 S C 0.891 175.317 174.600 -0.291 0.000 1.025 122 S CA 1.409 59.349 58.200 -0.433 0.000 0.993 122 S CB -0.713 62.127 63.200 -0.600 0.000 0.808 122 S HN 0.572 nan 8.310 nan 0.000 0.478 123 Y N -0.097 120.197 120.300 -0.009 0.000 2.458 123 Y HA 0.442 4.992 4.550 -0.000 0.000 0.254 123 Y C 0.234 176.146 175.900 0.020 0.000 1.120 123 Y CA -0.505 57.595 58.100 0.000 0.000 1.282 123 Y CB 0.433 38.895 38.460 0.003 0.000 1.109 123 Y HN -0.049 nan 8.280 nan 0.000 0.526 124 V N 2.302 122.274 119.914 0.098 0.000 2.443 124 V HA 0.414 4.534 4.120 -0.000 0.000 0.293 124 V C -0.703 175.419 176.094 0.046 0.000 1.021 124 V CA -0.769 61.582 62.300 0.085 0.000 0.848 124 V CB 1.411 33.280 31.823 0.076 0.000 0.998 124 V HN 0.064 nan 8.190 nan 0.000 0.424 125 Q N 3.118 122.956 119.800 0.064 0.000 2.501 125 Q HA 0.624 4.963 4.340 -0.000 0.000 0.288 125 Q C -1.028 175.018 176.000 0.077 0.000 1.051 125 Q CA -0.779 55.056 55.803 0.054 0.000 0.788 125 Q CB 3.183 31.946 28.738 0.042 0.000 1.469 125 Q HN 0.603 nan 8.270 nan 0.000 0.416 126 L N 0.587 121.851 121.223 0.069 0.000 2.371 126 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 126 L C 0.963 177.892 176.870 0.099 0.000 1.124 126 L CA -0.534 54.355 54.840 0.080 0.000 0.816 126 L CB 0.596 42.694 42.059 0.064 0.000 1.129 126 L HN 0.648 nan 8.230 nan 0.000 0.448 127 G N 1.750 110.617 108.800 0.112 0.000 2.415 127 G HA2 0.432 4.392 3.960 -0.000 0.000 0.269 127 G HA3 0.432 4.392 3.960 -0.000 0.000 0.269 127 G C -0.426 174.538 174.900 0.106 0.000 1.209 127 G CA -0.417 44.765 45.100 0.137 0.000 0.835 127 G HN 0.324 nan 8.290 nan 0.000 0.534 128 V N 3.070 123.058 119.914 0.123 0.000 2.461 128 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 128 V C 0.525 176.654 176.094 0.059 0.000 1.047 128 V CA -0.295 62.058 62.300 0.089 0.000 0.955 128 V CB 0.821 32.710 31.823 0.109 0.000 0.988 128 V HN 0.470 nan 8.190 nan 0.000 0.471 129 L N 7.471 128.704 121.223 0.016 0.000 2.360 129 L HA 0.550 4.889 4.340 -0.000 0.000 0.271 129 L C -1.842 174.984 176.870 -0.073 0.000 1.057 129 L CA -1.649 53.170 54.840 -0.035 0.000 0.803 129 L CB 1.688 43.731 42.059 -0.026 0.000 1.207 129 L HN 0.466 nan 8.230 nan 0.000 0.445 130 P HA 0.255 nan 4.420 nan 0.000 0.276 130 P C -0.961 176.285 177.300 -0.090 0.000 1.261 130 P CA -0.694 62.288 63.100 -0.196 0.000 0.800 130 P CB 0.819 32.189 31.700 -0.551 0.000 1.066 131 R N 0.034 120.510 120.500 -0.041 0.000 2.594 131 R HA 0.420 4.759 4.340 -0.000 0.000 0.272 131 R C 0.480 176.769 176.300 -0.017 0.000 1.074 131 R CA -0.402 55.687 56.100 -0.017 0.000 1.105 131 R CB 0.158 30.459 30.300 0.001 0.000 1.008 131 R HN 0.567 nan 8.270 nan 0.000 0.472 132 A N 1.246 124.061 122.820 -0.008 0.000 2.531 132 A HA 0.326 4.646 4.320 -0.000 0.000 0.236 132 A C 1.340 178.920 177.584 -0.006 0.000 1.062 132 A CA 0.719 52.754 52.037 -0.005 0.000 0.760 132 A CB -0.403 18.597 19.000 0.000 0.000 0.995 132 A HN 0.942 nan 8.150 nan 0.000 0.501 133 G N 1.653 110.446 108.800 -0.011 0.000 2.184 133 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 133 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 133 G C 0.478 175.380 174.900 0.004 0.000 0.975 133 G CA 0.709 45.801 45.100 -0.013 0.000 0.642 133 G HN 1.289 nan 8.290 nan 0.000 0.536 134 T N 2.263 116.830 114.554 0.021 0.000 2.817 134 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 134 T C 0.484 175.231 174.700 0.079 0.000 0.958 134 T CA 0.291 62.425 62.100 0.057 0.000 1.157 134 T CB 1.064 69.989 68.868 0.095 0.000 0.898 134 T HN 0.239 nan 8.240 nan 0.000 0.536 135 I N 4.097 124.701 120.570 0.056 0.000 2.474 135 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 135 I C 0.155 176.287 176.117 0.026 0.000 1.005 135 I CA -0.879 60.446 61.300 0.041 0.000 1.113 135 I CB 1.615 39.622 38.000 0.013 0.000 1.289 135 I HN 0.478 nan 8.210 nan 0.000 0.436 136 L N 4.338 125.561 121.223 -0.001 0.000 2.334 136 L HA 0.553 4.893 4.340 -0.000 0.000 0.277 136 L C 0.831 177.679 176.870 -0.037 0.000 1.075 136 L CA -0.593 54.216 54.840 -0.053 0.000 0.804 136 L CB 1.371 43.347 42.059 -0.139 0.000 1.174 136 L HN 0.698 nan 8.230 nan 0.000 0.438 137 A N 2.467 125.265 122.820 -0.037 0.000 2.406 137 A HA 0.091 4.410 4.320 -0.000 0.000 0.243 137 A C 0.122 177.686 177.584 -0.034 0.000 1.082 137 A CA -0.270 51.752 52.037 -0.026 0.000 0.786 137 A CB -0.022 18.966 19.000 -0.020 0.000 1.029 137 A HN 0.810 nan 8.150 nan 0.000 0.495 138 N N 0.468 119.151 118.700 -0.028 0.000 2.345 138 N HA -0.049 4.691 4.740 -0.000 0.000 0.243 138 N C 0.547 176.036 175.510 -0.035 0.000 1.246 138 N CA 1.484 54.512 53.050 -0.036 0.000 0.863 138 N CB -0.017 38.449 38.487 -0.035 0.000 1.096 138 N HN 0.810 nan 8.380 nan 0.000 0.446 139 N N 0.311 118.984 118.700 -0.045 0.000 2.735 139 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 139 N C -1.397 174.090 175.510 -0.037 0.000 1.083 139 N CA 0.920 53.946 53.050 -0.040 0.000 0.703 139 N CB -1.241 37.241 38.487 -0.009 0.000 1.005 139 N HN 0.424 nan 8.380 nan 0.000 0.550 140 S N 1.020 116.681 115.700 -0.065 0.000 2.565 140 S HA 0.324 4.794 4.470 -0.000 0.000 0.276 140 S C -2.257 172.302 174.600 -0.068 0.000 1.326 140 S CA -0.725 57.438 58.200 -0.061 0.000 1.045 140 S CB 1.097 64.237 63.200 -0.100 0.000 0.918 140 S HN 0.240 nan 8.310 nan 0.000 0.505 141 P HA 0.292 nan 4.420 nan 0.000 0.276 141 P C -0.953 176.369 177.300 0.038 0.000 1.253 141 P CA -0.150 63.018 63.100 0.112 0.000 0.766 141 P CB -0.021 31.820 31.700 0.235 0.000 0.845 142 c N 3.735 122.241 118.600 -0.157 0.000 3.241 142 c HA 0.609 5.179 4.570 -0.000 0.000 0.312 142 c C -0.967 172.925 174.090 -0.329 0.000 1.350 142 c CA -0.438 55.821 56.329 -0.116 0.000 1.415 142 c CB 1.539 43.925 42.510 -0.206 0.000 1.770 142 c HN 0.509 nan 8.230 nan 0.000 0.466 143 Y N 0.623 120.922 120.300 -0.000 0.000 2.457 143 Y HA 0.689 5.238 4.550 -0.000 0.000 0.343 143 Y C -0.144 175.643 175.900 -0.188 0.000 0.994 143 Y CA -0.582 57.479 58.100 -0.065 0.000 1.031 143 Y CB 1.433 39.835 38.460 -0.096 0.000 1.246 143 Y HN 0.661 nan 8.280 nan 0.000 0.449 144 I N 3.252 123.813 120.570 -0.014 0.000 2.460 144 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 144 I C -0.640 175.392 176.117 -0.142 0.000 0.989 144 I CA -0.253 61.008 61.300 -0.065 0.000 1.173 144 I CB 1.270 39.306 38.000 0.061 0.000 1.338 144 I HN 0.794 nan 8.210 nan 0.000 0.456 145 T N 2.610 117.037 114.554 -0.212 0.000 2.906 145 T HA 0.946 5.296 4.350 -0.000 0.000 0.295 145 T C -0.380 174.184 174.700 -0.228 0.000 1.061 145 T CA -0.606 61.307 62.100 -0.311 0.000 1.000 145 T CB 1.887 70.431 68.868 -0.540 0.000 1.103 145 T HN 1.084 nan 8.240 nan 0.000 0.486 146 G N -0.176 108.426 108.800 -0.331 0.000 2.325 146 G HA2 0.358 4.317 3.960 -0.000 0.000 0.297 146 G HA3 0.358 4.317 3.960 -0.000 0.000 0.297 146 G C -1.104 173.578 174.900 -0.363 0.000 1.448 146 G CA -0.858 44.081 45.100 -0.268 0.000 0.838 146 G HN 0.674 nan 8.290 nan 0.000 0.579 147 W N 1.100 122.353 121.300 -0.078 0.000 3.239 147 W HA 0.359 5.019 4.660 -0.001 0.000 0.368 147 W C 1.216 177.673 176.519 -0.103 0.000 1.154 147 W CA -0.051 57.179 57.345 -0.192 0.000 1.860 147 W CB 0.796 29.947 29.460 -0.515 0.000 1.094 147 W HN 0.837 nan 8.180 nan 0.000 0.643 148 G N 0.972 109.873 108.800 0.169 0.000 2.684 148 G HA2 0.198 4.158 3.960 -0.000 0.000 0.255 148 G HA3 0.198 4.158 3.960 -0.000 0.000 0.255 148 G C -0.360 174.612 174.900 0.121 0.000 1.219 148 G CA -0.590 44.617 45.100 0.178 0.000 0.901 148 G HN -0.130 nan 8.290 nan 0.000 0.548 149 L N 0.052 121.346 121.223 0.119 0.000 2.615 149 L HA 0.042 4.382 4.340 -0.000 0.000 0.284 149 L C 2.268 179.178 176.870 0.068 0.000 1.237 149 L CA 1.216 56.111 54.840 0.091 0.000 0.905 149 L CB 0.827 42.938 42.059 0.087 0.000 1.149 149 L HN 0.736 nan 8.230 nan 0.000 0.499 150 T N 0.774 115.363 114.554 0.058 0.000 3.129 150 T HA 0.238 4.588 4.350 -0.000 0.000 0.251 150 T C 0.748 175.473 174.700 0.042 0.000 1.117 150 T CA 0.044 62.171 62.100 0.045 0.000 1.034 150 T CB 0.002 68.894 68.868 0.040 0.000 0.968 150 T HN 0.508 nan 8.240 nan 0.000 0.526 151 R N 0.020 120.547 120.500 0.045 0.000 2.664 151 R HA 0.333 4.673 4.340 -0.000 0.000 0.266 151 R C -1.239 175.087 176.300 0.043 0.000 1.046 151 R CA -0.679 55.445 56.100 0.040 0.000 0.885 151 R CB 1.271 31.592 30.300 0.035 0.000 1.254 151 R HN 0.060 nan 8.270 nan 0.000 0.465 152 T N 3.296 117.873 114.554 0.039 0.000 2.866 152 T HA -0.030 4.320 4.350 -0.000 0.000 0.293 152 T C 0.565 175.289 174.700 0.040 0.000 1.005 152 T CA 0.518 62.642 62.100 0.040 0.000 1.162 152 T CB -0.131 68.756 68.868 0.032 0.000 0.968 152 T HN 0.604 nan 8.240 nan 0.000 0.530 153 N N 1.048 119.775 118.700 0.046 0.000 2.725 153 N HA -0.149 4.590 4.740 -0.000 0.000 0.249 153 N C 0.654 176.191 175.510 0.045 0.000 1.103 153 N CA 1.052 54.129 53.050 0.045 0.000 0.707 153 N CB -1.157 37.351 38.487 0.036 0.000 1.043 153 N HN 0.838 nan 8.380 nan 0.000 0.553 154 G N -0.220 108.610 108.800 0.050 0.000 3.075 154 G HA2 0.502 4.462 3.960 -0.000 0.000 0.156 154 G HA3 0.502 4.462 3.960 -0.000 0.000 0.156 154 G C 0.057 174.992 174.900 0.057 0.000 1.403 154 G CA 0.112 45.241 45.100 0.049 0.000 1.033 154 G HN 0.346 nan 8.290 nan 0.000 0.589 155 Q N -1.137 118.698 119.800 0.059 0.000 2.484 155 Q HA 0.639 4.979 4.340 -0.000 0.000 0.285 155 Q C -0.859 175.188 176.000 0.079 0.000 1.097 155 Q CA -0.914 54.930 55.803 0.068 0.000 0.802 155 Q CB 1.847 30.620 28.738 0.058 0.000 1.444 155 Q HN 0.352 nan 8.270 nan 0.000 0.429 156 L N 1.107 122.386 121.223 0.094 0.000 2.482 156 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 156 L C 0.252 177.175 176.870 0.089 0.000 1.228 156 L CA -0.343 54.561 54.840 0.107 0.000 0.827 156 L CB 0.389 42.522 42.059 0.123 0.000 1.099 156 L HN 0.840 nan 8.230 nan 0.000 0.494 157 A N 1.625 124.506 122.820 0.103 0.000 2.327 157 A HA 0.269 4.589 4.320 -0.000 0.000 0.283 157 A C 0.643 178.315 177.584 0.147 0.000 1.127 157 A CA -0.406 51.688 52.037 0.094 0.000 0.810 157 A CB 0.841 19.873 19.000 0.055 0.000 1.066 157 A HN 0.895 nan 8.150 nan 0.000 0.492 158 Q N 0.278 120.137 119.800 0.098 0.000 2.187 158 Q HA -0.016 4.323 4.340 -0.000 0.000 0.199 158 Q C 0.630 176.713 176.000 0.137 0.000 0.957 158 Q CA 1.456 57.310 55.803 0.085 0.000 0.857 158 Q CB -0.054 28.708 28.738 0.040 0.000 0.929 158 Q HN 0.916 nan 8.270 nan 0.000 0.453 159 T N -1.797 112.806 114.554 0.082 0.000 2.918 159 T HA 0.446 4.796 4.350 -0.000 0.000 0.286 159 T C -0.331 174.266 174.700 -0.171 0.000 1.026 159 T CA -1.011 61.047 62.100 -0.071 0.000 1.031 159 T CB 1.581 70.307 68.868 -0.236 0.000 1.046 159 T HN 0.003 nan 8.240 nan 0.000 0.479 160 L N 2.707 123.678 121.223 -0.419 0.000 2.559 160 L HA 0.225 4.564 4.340 -0.000 0.000 0.274 160 L C 0.059 176.705 176.870 -0.373 0.000 1.205 160 L CA 0.791 55.143 54.840 -0.813 0.000 0.907 160 L CB -0.134 41.540 42.059 -0.643 0.000 1.153 160 L HN 0.638 nan 8.230 nan 0.000 0.490 161 Q N 4.587 124.166 119.800 -0.368 0.000 2.248 161 Q HA 0.491 4.831 4.340 -0.000 0.000 0.263 161 Q C -1.039 174.877 176.000 -0.139 0.000 1.007 161 Q CA -0.565 55.143 55.803 -0.159 0.000 0.877 161 Q CB 2.026 30.702 28.738 -0.104 0.000 1.315 161 Q HN 0.767 nan 8.270 nan 0.000 0.454 162 Q N -0.944 118.838 119.800 -0.030 0.000 2.379 162 Q HA 0.882 5.222 4.340 -0.000 0.000 0.278 162 Q C -1.792 174.273 176.000 0.108 0.000 1.068 162 Q CA -1.129 54.675 55.803 0.002 0.000 0.816 162 Q CB 2.257 31.045 28.738 0.083 0.000 1.387 162 Q HN 0.543 nan 8.270 nan 0.000 0.413 163 A N 1.577 124.498 122.820 0.167 0.000 2.488 163 A HA 0.485 4.805 4.320 -0.000 0.000 0.298 163 A C -2.049 175.696 177.584 0.269 0.000 1.044 163 A CA -0.656 51.507 52.037 0.211 0.000 0.693 163 A CB 1.241 20.307 19.000 0.109 0.000 1.272 163 A HN 0.691 nan 8.150 nan 0.000 0.402 164 Y N 1.815 122.179 120.300 0.107 0.000 2.526 164 Y HA 0.479 5.029 4.550 -0.000 0.000 0.330 164 Y C -0.698 175.108 175.900 -0.155 0.000 1.156 164 Y CA -0.163 57.800 58.100 -0.229 0.000 1.419 164 Y CB 0.742 39.109 38.460 -0.155 0.000 1.250 164 Y HN 0.519 nan 8.280 nan 0.000 0.540 165 L N 10.171 130.971 121.223 -0.705 0.000 2.514 165 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 165 L C -2.497 174.018 176.870 -0.591 0.000 1.101 165 L CA -1.871 52.672 54.840 -0.495 0.000 0.911 165 L CB 1.255 43.197 42.059 -0.195 0.000 1.162 165 L HN 0.503 nan 8.230 nan 0.000 0.477 166 P HA 0.139 nan 4.420 nan 0.000 0.269 166 P C -0.177 176.981 177.300 -0.237 0.000 1.209 166 P CA -0.097 62.722 63.100 -0.469 0.000 0.776 166 P CB 0.562 32.035 31.700 -0.379 0.000 0.876 167 T N -0.783 113.663 114.554 -0.179 0.000 2.813 167 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 167 T C 0.096 174.753 174.700 -0.071 0.000 1.036 167 T CA -0.485 61.547 62.100 -0.113 0.000 1.044 167 T CB 0.255 69.057 68.868 -0.111 0.000 0.993 167 T HN 0.187 nan 8.240 nan 0.000 0.535 168 V N 3.271 123.159 119.914 -0.045 0.000 2.419 168 V HA 0.289 4.408 4.120 -0.000 0.000 0.287 168 V C -0.146 175.912 176.094 -0.061 0.000 1.017 168 V CA -1.149 61.109 62.300 -0.069 0.000 0.844 168 V CB 0.920 32.702 31.823 -0.068 0.000 1.011 168 V HN 1.171 nan 8.190 nan 0.000 0.429 169 D N 2.599 122.961 120.400 -0.062 0.000 2.364 169 D HA -0.117 4.523 4.640 -0.000 0.000 0.236 169 D C 1.079 177.381 176.300 0.003 0.000 1.221 169 D CA -0.019 53.974 54.000 -0.013 0.000 0.891 169 D CB 0.691 41.486 40.800 -0.008 0.000 1.190 169 D HN 0.472 nan 8.370 nan 0.000 0.449 170 Y N 1.361 121.631 120.300 -0.051 0.000 2.114 170 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 170 Y C 2.438 178.312 175.900 -0.043 0.000 1.165 170 Y CA 2.474 60.551 58.100 -0.037 0.000 1.148 170 Y CB -0.803 37.643 38.460 -0.024 0.000 0.972 170 Y HN 0.526 nan 8.280 nan 0.000 0.504 171 A N 0.547 123.290 122.820 -0.130 0.000 1.873 171 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 171 A C 2.382 179.819 177.584 -0.246 0.000 1.193 171 A CA 2.354 54.268 52.037 -0.205 0.000 0.629 171 A CB -1.217 17.743 19.000 -0.068 0.000 0.826 171 A HN 0.571 nan 8.150 nan 0.000 0.447 172 I N -1.255 119.174 120.570 -0.235 0.000 2.252 172 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 172 I C 2.655 178.462 176.117 -0.517 0.000 1.102 172 I CA 1.113 62.198 61.300 -0.358 0.000 1.385 172 I CB -0.396 37.358 38.000 -0.409 0.000 1.064 172 I HN 0.539 nan 8.210 nan 0.000 0.414 173 c N 0.805 119.179 118.600 -0.377 0.000 2.450 173 c HA -0.083 4.487 4.570 -0.000 0.000 0.279 173 c C 3.145 177.217 174.090 -0.030 0.000 1.335 173 c CA 1.414 57.629 56.329 -0.190 0.000 1.749 173 c CB -0.973 41.524 42.510 -0.021 0.000 1.963 173 c HN 0.629 nan 8.230 nan 0.000 0.501 174 S N 0.592 116.152 115.700 -0.233 0.000 2.593 174 S HA 0.072 4.541 4.470 -0.000 0.000 0.217 174 S C 0.751 175.285 174.600 -0.110 0.000 0.966 174 S CA 0.568 58.635 58.200 -0.220 0.000 0.914 174 S CB -0.621 62.169 63.200 -0.683 0.000 0.776 174 S HN 0.774 nan 8.310 nan 0.000 0.523 175 S N 1.120 116.772 115.700 -0.080 0.000 2.608 175 S HA 0.302 4.772 4.470 -0.000 0.000 0.261 175 S C 0.994 175.638 174.600 0.073 0.000 1.314 175 S CA -0.187 58.008 58.200 -0.009 0.000 0.992 175 S CB 0.688 63.890 63.200 0.005 0.000 0.935 175 S HN 0.199 nan 8.310 nan 0.000 0.564 176 S N 0.777 116.511 115.700 0.056 0.000 2.515 176 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 176 S C 1.782 176.412 174.600 0.049 0.000 0.987 176 S CA 0.781 59.011 58.200 0.050 0.000 0.936 176 S CB -0.473 62.742 63.200 0.025 0.000 0.766 176 S HN 0.710 nan 8.310 nan 0.000 0.528 177 S N 0.138 115.898 115.700 0.101 0.000 2.496 177 S HA 0.160 4.629 4.470 -0.000 0.000 0.224 177 S C 0.620 175.179 174.600 -0.067 0.000 0.996 177 S CA 0.589 58.815 58.200 0.043 0.000 0.927 177 S CB 0.011 63.281 63.200 0.116 0.000 0.774 177 S HN 0.510 nan 8.310 nan 0.000 0.524 178 Y N -1.415 118.851 120.300 -0.056 0.000 2.661 178 Y HA 0.316 4.865 4.550 -0.000 0.000 0.129 178 Y C 1.233 177.059 175.900 -0.123 0.000 0.900 178 Y CA -0.890 57.157 58.100 -0.089 0.000 1.715 178 Y CB -0.527 37.940 38.460 0.011 0.000 1.115 178 Y HN 0.085 nan 8.280 nan 0.000 0.353 179 W N 0.675 122.099 121.300 0.206 0.000 3.077 179 W HA 0.348 5.008 4.660 -0.000 0.000 0.266 179 W C 1.274 177.843 176.519 0.084 0.000 1.300 179 W CA 1.084 58.505 57.345 0.128 0.000 1.586 179 W CB -0.140 29.406 29.460 0.143 0.000 1.103 179 W HN 0.638 nan 8.180 nan 0.000 0.652 180 G N 0.990 109.945 108.800 0.258 0.000 2.547 180 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.271 180 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.271 180 G C 1.000 175.984 174.900 0.141 0.000 1.209 180 G CA 0.832 46.022 45.100 0.151 0.000 0.959 180 G HN 0.434 nan 8.290 nan 0.000 0.563 181 S N -1.102 114.668 115.700 0.116 0.000 2.603 181 S HA 0.166 4.636 4.470 -0.000 0.000 0.220 181 S C 1.908 176.582 174.600 0.123 0.000 0.967 181 S CA 1.704 59.966 58.200 0.103 0.000 0.920 181 S CB 0.038 63.282 63.200 0.073 0.000 0.773 181 S HN 0.930 nan 8.310 nan 0.000 0.529 182 T N 1.791 116.452 114.554 0.177 0.000 2.962 182 T HA 0.128 4.478 4.350 -0.000 0.000 0.270 182 T C 0.550 175.320 174.700 0.116 0.000 1.088 182 T CA 0.592 62.785 62.100 0.155 0.000 1.127 182 T CB -0.122 68.922 68.868 0.293 0.000 0.883 182 T HN 0.273 nan 8.240 nan 0.000 0.493 183 V N 1.908 121.911 119.914 0.148 0.000 2.472 183 V HA 0.362 4.482 4.120 -0.000 0.000 0.290 183 V C 0.065 176.287 176.094 0.213 0.000 1.037 183 V CA -0.814 61.558 62.300 0.121 0.000 0.908 183 V CB 1.861 33.730 31.823 0.076 0.000 0.985 183 V HN 0.175 nan 8.190 nan 0.000 0.454 184 K N 2.263 122.759 120.400 0.161 0.000 2.258 184 K HA 0.372 4.692 4.320 -0.000 0.000 0.236 184 K C 0.947 177.540 176.600 -0.013 0.000 1.008 184 K CA -0.742 55.618 56.287 0.122 0.000 0.869 184 K CB 1.257 33.748 32.500 -0.015 0.000 1.171 184 K HN 0.597 nan 8.250 nan 0.000 0.447 185 N N 0.489 118.970 118.700 -0.365 0.000 2.520 185 N HA -0.119 4.620 4.740 -0.000 0.000 0.185 185 N C 0.700 176.053 175.510 -0.262 0.000 1.068 185 N CA 0.682 53.369 53.050 -0.604 0.000 0.911 185 N CB 0.216 38.267 38.487 -0.727 0.000 0.961 185 N HN 0.495 nan 8.380 nan 0.000 0.446 186 S N -0.492 115.101 115.700 -0.178 0.000 2.671 186 S HA 0.212 4.682 4.470 -0.000 0.000 0.220 186 S C 0.458 175.052 174.600 -0.010 0.000 0.951 186 S CA -0.267 57.865 58.200 -0.112 0.000 0.932 186 S CB -0.031 63.061 63.200 -0.179 0.000 0.777 186 S HN 0.162 nan 8.310 nan 0.000 0.508 187 M N 0.809 120.400 119.600 -0.014 0.000 2.644 187 M HA 0.572 5.052 4.480 -0.000 0.000 0.304 187 M C -1.400 174.927 176.300 0.045 0.000 1.215 187 M CA -0.777 54.536 55.300 0.022 0.000 0.871 187 M CB 2.599 35.197 32.600 -0.002 0.000 1.740 187 M HN -0.108 nan 8.290 nan 0.000 0.464 188 V N 0.679 120.637 119.914 0.074 0.000 2.604 188 V HA 0.488 4.608 4.120 -0.000 0.000 0.305 188 V C -1.002 175.181 176.094 0.148 0.000 1.043 188 V CA -0.747 61.606 62.300 0.088 0.000 0.888 188 V CB 1.945 33.798 31.823 0.050 0.000 0.995 188 V HN 0.966 nan 8.190 nan 0.000 0.429 189 c N 3.651 122.313 118.600 0.104 0.000 2.411 189 c HA 0.972 5.541 4.570 -0.000 0.000 0.330 189 c C 0.416 174.583 174.090 0.128 0.000 1.224 189 c CA -0.565 55.845 56.329 0.135 0.000 1.770 189 c CB 0.671 43.247 42.510 0.109 0.000 2.297 189 c HN 1.054 nan 8.230 nan 0.000 0.507 190 A N 2.296 125.243 122.820 0.212 0.000 2.520 190 A HA 0.939 5.259 4.320 -0.000 0.000 0.298 190 A C -0.014 177.641 177.584 0.119 0.000 1.051 190 A CA 0.496 52.591 52.037 0.097 0.000 0.690 190 A CB 0.950 19.944 19.000 -0.010 0.000 1.281 190 A HN 2.498 nan 8.150 nan 0.000 0.402 191 G N 0.632 109.445 108.800 0.022 0.000 2.484 191 G HA2 0.462 4.422 3.960 -0.000 0.000 0.225 191 G HA3 0.462 4.422 3.960 -0.000 0.000 0.225 191 G C 1.270 176.216 174.900 0.077 0.000 1.250 191 G CA 1.250 46.367 45.100 0.028 0.000 0.926 191 G HN 2.889 nan 8.290 nan 0.000 0.581 192 G N -0.963 107.880 108.800 0.071 0.000 2.144 192 G HA2 0.040 3.999 3.960 -0.000 0.000 0.218 192 G HA3 0.040 3.999 3.960 -0.000 0.000 0.218 192 G C 0.690 175.605 174.900 0.026 0.000 0.988 192 G CA 1.240 46.378 45.100 0.063 0.000 0.659 192 G HN 2.277 nan 8.290 nan 0.000 0.522 193 D N 0.290 120.705 120.400 0.025 0.000 2.352 193 D HA 0.349 4.989 4.640 -0.000 0.000 0.232 193 D C 1.928 178.231 176.300 0.005 0.000 1.055 193 D CA 0.692 54.702 54.000 0.017 0.000 0.891 193 D CB -0.700 40.117 40.800 0.028 0.000 0.897 193 D HN 1.566 nan 8.370 nan 0.000 0.529 194 G N -0.720 108.079 108.800 -0.003 0.000 2.220 194 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.269 194 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.269 194 G C 0.975 175.878 174.900 0.005 0.000 0.977 194 G CA 0.691 45.785 45.100 -0.010 0.000 0.634 194 G HN 0.413 nan 8.290 nan 0.000 0.539 195 V N -0.269 119.655 119.914 0.017 0.000 2.911 195 V HA 0.339 4.459 4.120 -0.000 0.000 0.237 195 V C 1.432 177.546 176.094 0.033 0.000 1.156 195 V CA 1.386 63.702 62.300 0.025 0.000 1.180 195 V CB 0.124 31.966 31.823 0.032 0.000 0.932 195 V HN 0.348 nan 8.190 nan 0.000 0.483 196 R N 0.617 121.140 120.500 0.037 0.000 2.664 196 R HA 0.715 5.054 4.340 -0.000 0.000 0.286 196 R C -0.497 175.828 176.300 0.041 0.000 0.967 196 R CA 0.389 56.515 56.100 0.043 0.000 0.933 196 R CB 1.955 32.285 30.300 0.051 0.000 1.146 196 R HN 0.534 nan 8.270 nan 0.000 0.468 197 S N -0.300 115.428 115.700 0.047 0.000 2.683 197 S HA 0.397 4.867 4.470 -0.000 0.000 0.264 197 S C -0.516 174.114 174.600 0.051 0.000 1.066 197 S CA -0.832 57.400 58.200 0.054 0.000 0.846 197 S CB 0.533 63.762 63.200 0.048 0.000 1.114 197 S HN 0.697 nan 8.310 nan 0.000 0.476 198 G N -0.709 108.114 108.800 0.037 0.000 2.580 198 G HA2 0.632 4.591 3.960 -0.000 0.000 0.278 198 G HA3 0.632 4.591 3.960 -0.000 0.000 0.278 198 G C -0.299 174.617 174.900 0.026 0.000 1.212 198 G CA -0.207 44.906 45.100 0.021 0.000 0.939 198 G HN 1.302 nan 8.290 nan 0.000 0.513 199 c N -1.633 116.994 118.600 0.044 0.000 3.320 199 c HA 0.486 5.056 4.570 -0.000 0.000 0.335 199 c C -0.757 173.387 174.090 0.090 0.000 1.430 199 c CA -0.761 55.606 56.329 0.064 0.000 1.271 199 c CB 1.121 43.670 42.510 0.066 0.000 1.609 199 c HN 0.827 nan 8.230 nan 0.000 0.457 200 Q N 0.969 120.831 119.800 0.102 0.000 2.308 200 Q HA 0.400 4.740 4.340 -0.000 0.000 0.313 200 Q C 1.020 177.120 176.000 0.167 0.000 1.075 200 Q CA 2.190 58.070 55.803 0.129 0.000 0.995 200 Q CB 0.118 28.926 28.738 0.117 0.000 1.107 200 Q HN 1.462 nan 8.270 nan 0.000 0.380 201 G N 2.469 111.388 108.800 0.199 0.000 2.278 201 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.210 201 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.210 201 G C 0.508 175.608 174.900 0.335 0.000 1.000 201 G CA 0.087 45.365 45.100 0.297 0.000 0.635 201 G HN 0.615 nan 8.290 nan 0.000 0.495 202 D N 1.216 121.743 120.400 0.211 0.000 2.333 202 D HA 0.194 4.834 4.640 -0.000 0.000 0.208 202 D C 1.362 177.732 176.300 0.117 0.000 0.984 202 D CA 0.736 54.835 54.000 0.165 0.000 0.873 202 D CB 0.097 40.954 40.800 0.094 0.000 0.935 202 D HN 0.360 nan 8.370 nan 0.000 0.521 203 S N -0.393 115.370 115.700 0.105 0.000 2.573 203 S HA 0.254 4.724 4.470 -0.000 0.000 0.297 203 S C 1.598 176.177 174.600 -0.036 0.000 1.280 203 S CA 0.863 59.092 58.200 0.049 0.000 1.061 203 S CB 0.836 64.125 63.200 0.148 0.000 0.812 203 S HN 0.485 nan 8.310 nan 0.000 0.500 204 G N 2.103 110.848 108.800 -0.093 0.000 2.253 204 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.251 204 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.251 204 G C 0.458 175.344 174.900 -0.023 0.000 0.998 204 G CA 0.048 45.082 45.100 -0.110 0.000 0.621 204 G HN 1.145 nan 8.290 nan 0.000 0.524 205 G N 0.953 109.770 108.800 0.028 0.000 2.651 205 G HA2 0.595 4.555 3.960 -0.000 0.000 0.260 205 G HA3 0.595 4.555 3.960 -0.000 0.000 0.260 205 G C -1.746 173.152 174.900 -0.005 0.000 1.216 205 G CA -0.137 44.985 45.100 0.037 0.000 0.913 205 G HN 0.405 nan 8.290 nan 0.000 0.535 206 P HA 0.332 nan 4.420 nan 0.000 0.281 206 P C -1.130 175.927 177.300 -0.405 0.000 1.264 206 P CA -0.610 62.310 63.100 -0.300 0.000 0.824 206 P CB 1.936 33.313 31.700 -0.538 0.000 1.092 207 L N 2.622 123.570 121.223 -0.459 0.000 2.345 207 L HA 0.371 4.710 4.340 -0.000 0.000 0.274 207 L C -0.479 176.169 176.870 -0.370 0.000 0.999 207 L CA -0.464 54.065 54.840 -0.518 0.000 0.849 207 L CB 0.188 41.721 42.059 -0.877 0.000 1.220 207 L HN 0.333 nan 8.230 nan 0.000 0.422 208 H N 4.356 123.350 119.070 -0.126 0.000 2.604 208 H HA 0.365 4.921 4.556 -0.000 0.000 0.306 208 H C -0.726 174.725 175.328 0.205 0.000 1.075 208 H CA -0.425 55.664 56.048 0.069 0.000 1.357 208 H CB 1.004 30.767 29.762 0.002 0.000 1.426 208 H HN 0.580 nan 8.280 nan 0.000 0.470 209 c N 4.203 123.017 118.600 0.356 0.000 2.417 209 c HA 0.196 4.766 4.570 -0.000 0.000 0.324 209 c C 0.416 174.655 174.090 0.248 0.000 1.240 209 c CA -0.944 55.511 56.329 0.210 0.000 1.632 209 c CB 1.246 43.649 42.510 -0.178 0.000 2.241 209 c HN 0.648 nan 8.230 nan 0.000 0.499 210 L N 4.270 125.581 121.223 0.147 0.000 2.315 210 L HA 0.584 4.924 4.340 -0.000 0.000 0.283 210 L C -0.528 176.283 176.870 -0.098 0.000 1.089 210 L CA 0.707 55.455 54.840 -0.153 0.000 0.833 210 L CB 0.321 42.245 42.059 -0.226 0.000 1.170 210 L HN 0.550 nan 8.230 nan 0.000 0.442 211 V N 5.432 125.300 119.914 -0.076 0.000 2.525 211 V HA 0.350 4.469 4.120 -0.000 0.000 0.299 211 V C 0.191 176.267 176.094 -0.029 0.000 1.034 211 V CA -0.942 61.341 62.300 -0.028 0.000 0.863 211 V CB 1.335 33.191 31.823 0.055 0.000 0.999 211 V HN 0.871 nan 8.190 nan 0.000 0.423 212 N N 3.809 122.489 118.700 -0.034 0.000 2.725 212 N HA -0.237 4.502 4.740 -0.000 0.000 0.251 212 N C 1.152 176.634 175.510 -0.047 0.000 1.031 212 N CA 0.518 53.551 53.050 -0.029 0.000 0.720 212 N CB -0.631 37.852 38.487 -0.007 0.000 0.930 212 N HN 1.455 nan 8.380 nan 0.000 0.543 213 G N -0.424 108.326 108.800 -0.083 0.000 2.189 213 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.267 213 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.267 213 G C -0.147 174.668 174.900 -0.141 0.000 0.975 213 G CA 0.962 45.998 45.100 -0.106 0.000 0.644 213 G HN 0.674 nan 8.290 nan 0.000 0.537 214 Q N -0.658 119.063 119.800 -0.133 0.000 2.365 214 Q HA 0.637 4.977 4.340 -0.000 0.000 0.269 214 Q C -1.121 174.820 176.000 -0.099 0.000 1.061 214 Q CA -1.120 54.631 55.803 -0.088 0.000 0.816 214 Q CB 1.270 30.012 28.738 0.007 0.000 1.325 214 Q HN 0.191 nan 8.270 nan 0.000 0.446 215 Y N 1.018 121.401 120.300 0.138 0.000 2.336 215 Y HA 0.575 5.125 4.550 -0.000 0.000 0.335 215 Y C 0.178 176.215 175.900 0.228 0.000 1.046 215 Y CA 0.040 58.270 58.100 0.216 0.000 1.198 215 Y CB 1.735 40.357 38.460 0.271 0.000 1.182 215 Y HN 0.672 nan 8.280 nan 0.000 0.502 216 A N 2.332 125.404 122.820 0.420 0.000 2.454 216 A HA 0.737 5.057 4.320 -0.000 0.000 0.302 216 A C -1.443 176.340 177.584 0.331 0.000 1.079 216 A CA -0.828 51.399 52.037 0.318 0.000 0.731 216 A CB 1.056 20.201 19.000 0.242 0.000 1.299 216 A HN 0.447 nan 8.150 nan 0.000 0.413 217 V N 3.393 123.401 119.914 0.157 0.000 2.356 217 V HA 0.160 4.280 4.120 -0.000 0.000 0.258 217 V C 0.808 176.883 176.094 -0.033 0.000 1.065 217 V CA 0.034 62.358 62.300 0.040 0.000 0.935 217 V CB -0.447 31.364 31.823 -0.020 0.000 1.061 217 V HN 0.995 nan 8.190 nan 0.000 0.484 218 H N 3.124 122.154 119.070 -0.067 0.000 2.563 218 H HA 0.284 4.840 4.556 -0.000 0.000 0.264 218 H C 1.050 176.322 175.328 -0.094 0.000 0.957 218 H CA 0.732 56.741 56.048 -0.065 0.000 1.173 218 H CB 1.365 31.083 29.762 -0.073 0.000 1.420 218 H HN 0.706 nan 8.280 nan 0.000 0.551 219 G N 0.252 109.014 108.800 -0.063 0.000 2.690 219 G HA2 0.432 4.391 3.960 -0.000 0.000 0.293 219 G HA3 0.432 4.391 3.960 -0.000 0.000 0.293 219 G C -1.511 173.406 174.900 0.028 0.000 1.399 219 G CA -0.385 44.690 45.100 -0.042 0.000 0.890 219 G HN -0.017 nan 8.290 nan 0.000 0.485 220 V N 1.193 121.183 119.914 0.128 0.000 2.378 220 V HA 0.350 4.470 4.120 -0.000 0.000 0.288 220 V C 0.466 176.663 176.094 0.172 0.000 1.016 220 V CA -0.672 61.682 62.300 0.089 0.000 0.840 220 V CB 1.360 33.164 31.823 -0.031 0.000 0.994 220 V HN 0.834 nan 8.190 nan 0.000 0.431 221 T N 3.545 118.220 114.554 0.202 0.000 2.822 221 T HA 0.002 4.351 4.350 -0.000 0.000 0.288 221 T C 1.073 175.700 174.700 -0.122 0.000 0.991 221 T CA 0.996 63.044 62.100 -0.087 0.000 1.176 221 T CB 0.751 69.595 68.868 -0.041 0.000 0.951 221 T HN 0.831 nan 8.240 nan 0.000 0.526 222 S N 2.559 118.115 115.700 -0.239 0.000 2.811 222 S HA 0.481 4.951 4.470 -0.000 0.000 0.237 222 S C -0.075 174.623 174.600 0.163 0.000 1.038 222 S CA -0.311 57.913 58.200 0.040 0.000 0.881 222 S CB 0.184 63.416 63.200 0.053 0.000 0.815 222 S HN 0.701 nan 8.310 nan 0.000 0.582 223 F N 0.604 120.434 119.950 -0.199 0.000 2.741 223 F HA 0.749 5.275 4.527 -0.000 0.000 0.311 223 F C -0.939 174.779 175.800 -0.137 0.000 1.149 223 F CA -1.116 56.789 58.000 -0.158 0.000 0.930 223 F CB 1.232 40.133 39.000 -0.164 0.000 1.312 223 F HN 0.081 nan 8.300 nan 0.000 0.450 224 V N -1.487 118.574 119.914 0.245 0.000 3.119 224 V HA 0.790 4.910 4.120 -0.000 0.000 0.311 224 V C -0.140 176.287 176.094 0.553 0.000 1.259 224 V CA -0.610 61.879 62.300 0.314 0.000 1.067 224 V CB 0.886 32.804 31.823 0.159 0.000 1.123 224 V HN 1.236 nan 8.190 nan 0.000 0.463 225 S N -0.520 115.473 115.700 0.487 0.000 2.579 225 S HA 0.282 4.751 4.470 -0.000 0.000 0.275 225 S C 1.075 175.791 174.600 0.193 0.000 1.345 225 S CA 0.194 58.596 58.200 0.337 0.000 1.031 225 S CB 0.623 63.840 63.200 0.028 0.000 0.892 225 S HN 0.758 nan 8.310 nan 0.000 0.529 226 R N 2.419 123.007 120.500 0.147 0.000 2.115 226 R HA 0.055 4.395 4.340 -0.000 0.000 0.230 226 R C 1.978 178.307 176.300 0.048 0.000 1.111 226 R CA 1.298 57.449 56.100 0.084 0.000 0.976 226 R CB -0.397 29.938 30.300 0.059 0.000 0.870 226 R HN 0.642 nan 8.270 nan 0.000 0.445 227 L N -0.448 120.791 121.223 0.026 0.000 2.131 227 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 227 L C 1.168 178.044 176.870 0.010 0.000 1.092 227 L CA 0.870 55.711 54.840 0.001 0.000 0.759 227 L CB -0.349 41.690 42.059 -0.033 0.000 0.903 227 L HN 0.334 nan 8.230 nan 0.000 0.435 228 G N -3.294 105.522 108.800 0.027 0.000 2.316 228 G HA2 0.150 4.110 3.960 -0.000 0.000 0.296 228 G HA3 0.150 4.110 3.960 -0.000 0.000 0.296 228 G C -0.370 174.560 174.900 0.050 0.000 1.399 228 G CA -0.316 44.803 45.100 0.032 0.000 0.833 228 G HN -0.192 nan 8.290 nan 0.000 0.565 229 c N 0.108 118.738 118.600 0.049 0.000 2.543 229 c HA 0.152 4.722 4.570 -0.000 0.000 0.281 229 c C 1.339 175.457 174.090 0.046 0.000 1.276 229 c CA 0.896 57.259 56.329 0.057 0.000 1.700 229 c CB -0.759 41.783 42.510 0.053 0.000 2.093 229 c HN 0.757 nan 8.230 nan 0.000 0.488 230 N N 1.407 120.126 118.700 0.031 0.000 2.645 230 N HA 0.285 5.024 4.740 -0.000 0.000 0.233 230 N C -1.283 174.227 175.510 -0.001 0.000 1.058 230 N CA 0.311 53.373 53.050 0.021 0.000 0.942 230 N CB 0.601 39.101 38.487 0.022 0.000 1.210 230 N HN 0.233 nan 8.380 nan 0.000 0.512 231 V N 1.606 121.510 119.914 -0.017 0.000 2.487 231 V HA 0.259 4.379 4.120 -0.000 0.000 0.298 231 V C 0.413 176.455 176.094 -0.088 0.000 1.028 231 V CA -0.771 61.493 62.300 -0.059 0.000 0.860 231 V CB 1.656 33.425 31.823 -0.089 0.000 0.991 231 V HN 0.538 nan 8.190 nan 0.000 0.427 232 T N 5.314 119.811 114.554 -0.096 0.000 2.933 232 T HA 0.130 4.480 4.350 -0.000 0.000 0.306 232 T C 1.016 175.586 174.700 -0.216 0.000 1.045 232 T CA 0.394 62.421 62.100 -0.121 0.000 1.143 232 T CB -0.114 68.687 68.868 -0.112 0.000 1.003 232 T HN 0.778 nan 8.240 nan 0.000 0.540 233 R N 0.246 120.588 120.500 -0.263 0.000 3.951 233 R HA -0.129 4.211 4.340 -0.000 0.000 0.352 233 R C -0.448 175.607 176.300 -0.408 0.000 1.178 233 R CA 0.750 56.529 56.100 -0.536 0.000 0.949 233 R CB -0.767 29.102 30.300 -0.719 0.000 1.452 233 R HN 0.390 nan 8.270 nan 0.000 0.540 234 K N -0.194 120.063 120.400 -0.237 0.000 2.954 234 K HA 0.292 4.611 4.320 -0.000 0.000 0.171 234 K C -2.634 174.036 176.600 0.117 0.000 1.079 234 K CA -1.867 54.235 56.287 -0.308 0.000 0.908 234 K CB 1.417 33.681 32.500 -0.392 0.000 1.142 234 K HN -0.014 nan 8.250 nan 0.000 0.613 235 P HA -0.014 nan 4.420 nan 0.000 0.269 235 P C -0.093 177.399 177.300 0.320 0.000 1.211 235 P CA 0.264 63.551 63.100 0.310 0.000 0.781 235 P CB 0.455 32.348 31.700 0.322 0.000 0.877 236 T N 1.119 115.745 114.554 0.121 0.000 2.919 236 T HA 0.222 4.572 4.350 -0.000 0.000 0.302 236 T C 0.112 174.588 174.700 -0.374 0.000 1.031 236 T CA -0.153 61.856 62.100 -0.152 0.000 1.127 236 T CB 0.128 68.852 68.868 -0.240 0.000 0.952 236 T HN 0.038 nan 8.240 nan 0.000 0.540 237 V N 4.008 123.425 119.914 -0.828 0.000 2.435 237 V HA 0.567 4.687 4.120 -0.000 0.000 0.290 237 V C -0.589 174.954 176.094 -0.919 0.000 1.030 237 V CA -0.733 61.021 62.300 -0.910 0.000 0.881 237 V CB 0.791 31.598 31.823 -1.692 0.000 0.983 237 V HN 0.743 nan 8.190 nan 0.000 0.445 238 F N 0.662 120.432 119.950 -0.301 0.000 2.561 238 F HA 0.501 5.028 4.527 -0.000 0.000 0.321 238 F C 0.763 176.486 175.800 -0.129 0.000 1.065 238 F CA -0.854 57.038 58.000 -0.181 0.000 0.934 238 F CB 1.770 40.696 39.000 -0.124 0.000 1.215 238 F HN 0.289 nan 8.300 nan 0.000 0.471 239 T N 1.687 116.290 114.554 0.080 0.000 2.834 239 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 239 T C 0.137 174.882 174.700 0.075 0.000 0.966 239 T CA -0.352 61.759 62.100 0.019 0.000 1.141 239 T CB 0.239 69.033 68.868 -0.122 0.000 0.905 239 T HN 0.449 nan 8.240 nan 0.000 0.535 240 R N 3.825 124.397 120.500 0.120 0.000 2.291 240 R HA 0.193 4.533 4.340 -0.000 0.000 0.333 240 R C 1.040 177.455 176.300 0.190 0.000 1.082 240 R CA -0.270 55.905 56.100 0.125 0.000 0.948 240 R CB -0.088 30.266 30.300 0.090 0.000 1.009 240 R HN 0.516 nan 8.270 nan 0.000 0.460 241 V N 3.172 123.152 119.914 0.109 0.000 2.332 241 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 241 V C 2.258 178.437 176.094 0.142 0.000 1.055 241 V CA 2.330 64.699 62.300 0.116 0.000 1.038 241 V CB -0.594 31.232 31.823 0.005 0.000 0.651 241 V HN 0.965 nan 8.190 nan 0.000 0.450 242 S N 1.099 116.825 115.700 0.043 0.000 2.462 242 S HA -0.138 4.332 4.470 -0.000 0.000 0.243 242 S C 1.804 176.423 174.600 0.031 0.000 1.003 242 S CA 1.322 59.531 58.200 0.014 0.000 0.970 242 S CB -0.476 62.717 63.200 -0.012 0.000 0.762 242 S HN 0.637 nan 8.310 nan 0.000 0.510 243 A N -0.476 122.374 122.820 0.049 0.000 2.218 243 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 243 A C 1.004 178.408 177.584 -0.300 0.000 1.168 243 A CA 0.130 52.083 52.037 -0.140 0.000 0.804 243 A CB -0.369 18.481 19.000 -0.249 0.000 0.834 243 A HN 0.644 nan 8.150 nan 0.000 0.482 244 Y N -1.155 119.193 120.300 0.080 0.000 2.641 244 Y HA 0.263 4.812 4.550 -0.000 0.000 0.248 244 Y C 1.557 177.588 175.900 0.218 0.000 1.170 244 Y CA -1.007 57.211 58.100 0.196 0.000 1.201 244 Y CB 0.226 38.831 38.460 0.241 0.000 1.232 244 Y HN 0.120 nan 8.280 nan 0.000 0.537 245 I N -0.450 120.242 120.570 0.204 0.000 2.151 245 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 245 I C 2.074 178.246 176.117 0.091 0.000 1.080 245 I CA 1.520 62.888 61.300 0.113 0.000 1.339 245 I CB -1.163 36.864 38.000 0.046 0.000 1.039 245 I HN 0.144 nan 8.210 nan 0.000 0.409 246 S N -0.415 115.347 115.700 0.103 0.000 2.382 246 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 246 S C 1.648 176.311 174.600 0.104 0.000 1.027 246 S CA 1.192 59.437 58.200 0.075 0.000 0.991 246 S CB -0.408 62.836 63.200 0.074 0.000 0.823 246 S HN 0.605 nan 8.310 nan 0.000 0.469 247 W N 2.338 123.667 121.300 0.048 0.000 2.379 247 W HA -0.014 4.646 4.660 -0.000 0.000 0.307 247 W C 1.663 178.180 176.519 -0.003 0.000 1.200 247 W CA 0.878 58.258 57.345 0.059 0.000 1.297 247 W CB -0.603 28.991 29.460 0.224 0.000 1.140 247 W HN 0.174 nan 8.180 nan 0.000 0.507 248 I N 1.233 121.745 120.570 -0.098 0.000 2.163 248 I HA -0.417 3.753 4.170 -0.000 0.000 0.243 248 I C 2.202 178.056 176.117 -0.438 0.000 1.085 248 I CA 1.726 62.791 61.300 -0.391 0.000 1.347 248 I CB -0.837 37.103 38.000 -0.100 0.000 1.044 248 I HN 0.067 nan 8.210 nan 0.000 0.408 249 N N 1.029 119.578 118.700 -0.251 0.000 2.120 249 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 249 N C 1.551 176.896 175.510 -0.275 0.000 1.024 249 N CA 1.231 54.141 53.050 -0.235 0.000 0.852 249 N CB -0.625 37.785 38.487 -0.128 0.000 1.003 249 N HN 0.387 nan 8.380 nan 0.000 0.424 250 N N 0.631 119.170 118.700 -0.269 0.000 2.244 250 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 250 N C 1.845 177.150 175.510 -0.343 0.000 1.016 250 N CA 0.449 53.352 53.050 -0.246 0.000 0.866 250 N CB -0.306 38.075 38.487 -0.176 0.000 0.980 250 N HN 0.063 nan 8.380 nan 0.000 0.430 251 V N 1.576 121.153 119.914 -0.561 0.000 2.323 251 V HA -0.081 4.039 4.120 -0.000 0.000 0.244 251 V C 2.092 177.813 176.094 -0.621 0.000 1.041 251 V CA 1.070 62.995 62.300 -0.625 0.000 1.025 251 V CB -0.287 30.962 31.823 -0.956 0.000 0.656 251 V HN 0.212 nan 8.190 nan 0.000 0.451 252 I N 0.441 120.535 120.570 -0.793 0.000 3.176 252 I HA -0.091 4.079 4.170 -0.000 0.000 0.275 252 I C 2.209 178.128 176.117 -0.330 0.000 1.298 252 I CA 1.013 61.818 61.300 -0.825 0.000 1.445 252 I CB -0.360 37.094 38.000 -0.910 0.000 1.075 252 I HN 0.281 nan 8.210 nan 0.000 0.482 253 A N 0.093 122.759 122.820 -0.256 0.000 2.169 253 A HA 0.047 4.367 4.320 -0.000 0.000 0.210 253 A C 1.768 179.304 177.584 -0.080 0.000 1.168 253 A CA 0.786 52.743 52.037 -0.134 0.000 0.813 253 A CB -0.023 18.901 19.000 -0.127 0.000 0.861 253 A HN 0.402 nan 8.150 nan 0.000 0.481 254 S N -0.613 115.032 115.700 -0.091 0.000 2.843 254 S HA 0.383 4.853 4.470 -0.000 0.000 0.249 254 S C -0.161 174.443 174.600 0.007 0.000 1.047 254 S CA -0.708 57.467 58.200 -0.040 0.000 1.042 254 S CB -0.146 63.020 63.200 -0.056 0.000 0.936 254 S HN 0.342 nan 8.310 nan 0.000 0.531 255 N N 0.000 118.739 118.700 0.064 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.163 53.050 0.188 0.000 0.885 255 N CB 0.000 38.661 38.487 0.289 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667