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 1kg0_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.521 176.600 -0.132 0.000 1.382 3 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 3 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 4 E N -0.987 119.098 120.200 -0.191 0.000 2.940 4 E HA 0.190 4.540 4.350 -0.000 0.000 0.203 4 E C -0.268 175.916 176.600 -0.693 0.000 0.995 4 E CA -0.075 56.073 56.400 -0.420 0.000 1.396 4 E CB 0.823 30.296 29.700 -0.377 0.000 1.310 4 E HN 0.311 nan 8.360 nan 0.000 0.613 5 H N -0.547 118.485 119.070 -0.062 0.000 2.946 5 H HA 0.553 5.109 4.556 -0.000 0.000 0.365 5 H C -1.033 174.201 175.328 -0.158 0.000 1.197 5 H CA -0.674 55.279 56.048 -0.158 0.000 1.131 5 H CB 2.123 31.858 29.762 -0.045 0.000 1.849 5 H HN -0.133 nan 8.280 nan 0.000 0.555 6 V N 2.791 122.619 119.914 -0.144 0.000 2.668 6 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 6 V C -0.242 175.789 176.094 -0.106 0.000 1.071 6 V CA -0.557 61.681 62.300 -0.105 0.000 0.894 6 V CB 2.269 34.020 31.823 -0.120 0.000 1.008 6 V HN 0.512 nan 8.190 nan 0.000 0.425 7 I N 5.551 126.127 120.570 0.010 0.000 2.406 7 I HA 0.555 4.724 4.170 -0.000 0.000 0.290 7 I C -0.804 175.280 176.117 -0.055 0.000 0.999 7 I CA -0.441 60.902 61.300 0.072 0.000 1.124 7 I CB 1.826 39.944 38.000 0.197 0.000 1.289 7 I HN 0.422 nan 8.210 nan 0.000 0.441 8 I N 5.928 126.416 120.570 -0.137 0.000 2.418 8 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 8 I C -0.288 175.501 176.117 -0.547 0.000 1.008 8 I CA -0.550 60.591 61.300 -0.265 0.000 1.104 8 I CB 1.942 39.835 38.000 -0.178 0.000 1.264 8 I HN 0.581 nan 8.210 nan 0.000 0.438 9 Q N 5.938 125.291 119.800 -0.745 0.000 2.322 9 Q HA 0.671 5.011 4.340 -0.000 0.000 0.256 9 Q C -1.139 174.471 176.000 -0.651 0.000 0.960 9 Q CA -0.495 54.614 55.803 -1.157 0.000 0.934 9 Q CB 1.409 29.468 28.738 -1.132 0.000 1.200 9 Q HN 0.798 nan 8.270 nan 0.000 0.435 10 A N 4.679 127.151 122.820 -0.580 0.000 2.371 10 A HA 0.673 4.993 4.320 -0.000 0.000 0.311 10 A C -1.197 176.200 177.584 -0.312 0.000 1.068 10 A CA -0.661 51.184 52.037 -0.320 0.000 0.744 10 A CB 1.220 20.133 19.000 -0.146 0.000 1.239 10 A HN 0.876 nan 8.150 nan 0.000 0.435 11 E N 0.456 120.564 120.200 -0.153 0.000 2.433 11 E HA 0.826 5.176 4.350 -0.000 0.000 0.278 11 E C -1.244 175.438 176.600 0.137 0.000 0.976 11 E CA -0.739 55.609 56.400 -0.087 0.000 0.793 11 E CB 2.053 31.699 29.700 -0.090 0.000 1.311 11 E HN 1.084 nan 8.360 nan 0.000 0.460 12 F N -1.166 118.848 119.950 0.107 0.000 2.741 12 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 12 F C -2.321 173.579 175.800 0.167 0.000 1.149 12 F CA -1.192 56.878 58.000 0.117 0.000 0.930 12 F CB 1.222 40.280 39.000 0.097 0.000 1.312 12 F HN 0.552 nan 8.300 nan 0.000 0.450 13 Y N 2.117 122.680 120.300 0.439 0.000 2.470 13 Y HA 0.734 5.284 4.550 -0.000 0.000 0.341 13 Y C -2.086 173.982 175.900 0.279 0.000 1.021 13 Y CA -1.225 57.048 58.100 0.289 0.000 1.025 13 Y CB 2.061 40.602 38.460 0.135 0.000 1.266 13 Y HN 0.945 nan 8.280 nan 0.000 0.448 14 L N 6.210 127.350 121.223 -0.139 0.000 2.385 14 L HA 0.627 4.966 4.340 -0.000 0.000 0.273 14 L C -1.702 175.108 176.870 -0.101 0.000 0.990 14 L CA -0.360 54.440 54.840 -0.067 0.000 0.821 14 L CB 1.490 43.489 42.059 -0.100 0.000 1.279 14 L HN 0.654 nan 8.230 nan 0.000 0.412 15 N N 4.423 123.139 118.700 0.027 0.000 2.384 15 N HA 0.548 5.288 4.740 -0.000 0.000 0.301 15 N C -2.052 173.464 175.510 0.011 0.000 1.133 15 N CA -1.427 51.653 53.050 0.051 0.000 0.853 15 N CB 1.871 40.424 38.487 0.110 0.000 1.241 15 N HN 0.444 nan 8.380 nan 0.000 0.502 16 P HA 0.102 nan 4.420 nan 0.000 0.241 16 P C -0.072 177.238 177.300 0.015 0.000 1.191 16 P CA 0.493 63.601 63.100 0.014 0.000 0.771 16 P CB 0.421 32.113 31.700 -0.013 0.000 0.929 17 D N 0.400 120.801 120.400 0.002 0.000 2.203 17 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 17 D C 0.664 176.947 176.300 -0.029 0.000 0.997 17 D CA 0.908 54.912 54.000 0.007 0.000 0.863 17 D CB -0.547 40.268 40.800 0.024 0.000 0.928 17 D HN 0.202 nan 8.370 nan 0.000 0.458 18 Q N -0.941 118.802 119.800 -0.094 0.000 2.494 18 Q HA -0.183 4.157 4.340 -0.000 0.000 0.272 18 Q C -0.765 175.055 176.000 -0.299 0.000 1.145 18 Q CA 0.582 56.315 55.803 -0.117 0.000 0.943 18 Q CB -1.947 26.855 28.738 0.106 0.000 1.338 18 Q HN 0.487 nan 8.270 nan 0.000 0.492 19 S N -1.373 114.075 115.700 -0.419 0.000 2.549 19 S HA 0.887 5.357 4.470 -0.000 0.000 0.297 19 S C 0.298 174.639 174.600 -0.431 0.000 1.115 19 S CA -0.032 58.009 58.200 -0.264 0.000 1.059 19 S CB 2.518 65.685 63.200 -0.055 0.000 1.046 19 S HN 0.389 nan 8.310 nan 0.000 0.506 20 G N 0.024 108.682 108.800 -0.236 0.000 2.725 20 G HA2 0.656 4.616 3.960 -0.000 0.000 0.288 20 G HA3 0.656 4.616 3.960 -0.000 0.000 0.288 20 G C -1.729 172.892 174.900 -0.465 0.000 1.399 20 G CA -0.805 44.117 45.100 -0.296 0.000 0.859 20 G HN 0.886 nan 8.290 nan 0.000 0.479 21 E N -1.317 118.454 120.200 -0.716 0.000 2.412 21 E HA 0.642 4.992 4.350 -0.000 0.000 0.279 21 E C -2.299 174.220 176.600 -0.135 0.000 0.984 21 E CA -0.814 55.306 56.400 -0.466 0.000 0.788 21 E CB 2.645 31.879 29.700 -0.777 0.000 1.277 21 E HN 0.358 nan 8.360 nan 0.000 0.455 22 F N 4.194 124.093 119.950 -0.084 0.000 2.689 22 F HA 0.489 5.016 4.527 -0.000 0.000 0.332 22 F C -1.739 174.063 175.800 0.004 0.000 1.209 22 F CA -0.416 57.579 58.000 -0.008 0.000 1.028 22 F CB 1.281 40.327 39.000 0.076 0.000 1.291 22 F HN 0.548 nan 8.300 nan 0.000 0.500 23 M N 4.304 123.796 119.600 -0.181 0.000 2.622 23 M HA 0.710 5.190 4.480 -0.000 0.000 0.276 23 M C -2.344 173.738 176.300 -0.363 0.000 1.265 23 M CA -0.665 54.538 55.300 -0.163 0.000 0.850 23 M CB 1.922 34.507 32.600 -0.026 0.000 1.720 23 M HN 0.244 nan 8.290 nan 0.000 0.465 24 F N 0.884 120.388 119.950 -0.742 0.000 2.495 24 F HA 0.703 5.230 4.527 -0.000 0.000 0.327 24 F C -0.612 175.015 175.800 -0.288 0.000 1.103 24 F CA -0.320 57.338 58.000 -0.570 0.000 0.949 24 F CB 1.583 40.133 39.000 -0.750 0.000 1.142 24 F HN 0.750 nan 8.300 nan 0.000 0.457 25 D N 3.042 123.416 120.400 -0.043 0.000 2.646 25 D HA 0.253 4.893 4.640 -0.000 0.000 0.245 25 D C -1.852 174.525 176.300 0.127 0.000 1.099 25 D CA -0.267 53.759 54.000 0.042 0.000 0.849 25 D CB 1.917 42.708 40.800 -0.016 0.000 1.448 25 D HN 0.336 nan 8.370 nan 0.000 0.489 26 F N 3.176 123.140 119.950 0.023 0.000 2.460 26 F HA 0.245 4.771 4.527 -0.000 0.000 0.341 26 F C -0.180 175.646 175.800 0.043 0.000 1.130 26 F CA -0.661 57.355 58.000 0.027 0.000 0.962 26 F CB 0.748 39.749 39.000 0.002 0.000 1.171 26 F HN 0.258 nan 8.300 nan 0.000 0.436 27 D N 4.885 124.934 120.400 -0.586 0.000 2.692 27 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 27 D C 1.264 177.498 176.300 -0.111 0.000 1.172 27 D CA 1.880 55.647 54.000 -0.389 0.000 0.636 27 D CB -0.984 39.513 40.800 -0.505 0.000 1.028 27 D HN 1.236 nan 8.370 nan 0.000 0.419 28 G N -0.805 107.969 108.800 -0.044 0.000 2.241 28 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.244 28 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.244 28 G C -0.056 174.902 174.900 0.098 0.000 0.998 28 G CA 0.327 45.448 45.100 0.034 0.000 0.621 28 G HN 0.479 nan 8.290 nan 0.000 0.519 29 D N 0.929 121.403 120.400 0.124 0.000 2.163 29 D HA 0.403 5.043 4.640 -0.000 0.000 0.248 29 D C 0.071 176.485 176.300 0.190 0.000 1.035 29 D CA -0.365 53.734 54.000 0.166 0.000 0.872 29 D CB 1.563 42.480 40.800 0.195 0.000 1.183 29 D HN 0.432 nan 8.370 nan 0.000 0.445 30 E N 1.941 122.255 120.200 0.189 0.000 2.344 30 E HA 0.077 4.427 4.350 -0.000 0.000 0.270 30 E C 0.508 177.266 176.600 0.262 0.000 1.021 30 E CA -0.215 56.295 56.400 0.184 0.000 0.887 30 E CB 0.817 30.627 29.700 0.183 0.000 0.997 30 E HN 0.424 nan 8.360 nan 0.000 0.429 31 I N 4.516 125.205 120.570 0.199 0.000 2.628 31 I HA 0.098 4.268 4.170 -0.000 0.000 0.255 31 I C 0.224 176.609 176.117 0.447 0.000 1.119 31 I CA 0.341 61.818 61.300 0.294 0.000 1.448 31 I CB 0.149 38.256 38.000 0.178 0.000 1.133 31 I HN 0.476 nan 8.210 nan 0.000 0.438 32 F N -0.223 119.782 119.950 0.092 0.000 2.842 32 F HA 0.466 4.993 4.527 -0.000 0.000 0.319 32 F C -1.210 174.587 175.800 -0.005 0.000 1.159 32 F CA -1.250 56.672 58.000 -0.130 0.000 0.902 32 F CB 0.730 39.220 39.000 -0.849 0.000 1.311 32 F HN -0.032 nan 8.300 nan 0.000 0.453 33 H N -0.501 118.640 119.070 0.118 0.000 3.008 33 H HA 0.800 5.355 4.556 -0.000 0.000 0.354 33 H C -2.120 173.345 175.328 0.228 0.000 1.252 33 H CA -1.186 54.933 56.048 0.118 0.000 1.117 33 H CB 1.471 31.285 29.762 0.086 0.000 1.857 33 H HN 0.710 nan 8.280 nan 0.000 0.547 34 V N 1.911 122.000 119.914 0.292 0.000 2.370 34 V HA 0.052 4.172 4.120 -0.000 0.000 0.283 34 V C 0.181 176.383 176.094 0.179 0.000 1.023 34 V CA -0.580 61.814 62.300 0.156 0.000 0.857 34 V CB 1.120 33.036 31.823 0.153 0.000 0.985 34 V HN 0.742 nan 8.190 nan 0.000 0.443 35 D N 5.399 125.849 120.400 0.083 0.000 2.363 35 D HA 0.071 4.711 4.640 -0.000 0.000 0.263 35 D C 1.079 177.441 176.300 0.104 0.000 1.258 35 D CA -0.169 53.907 54.000 0.128 0.000 0.907 35 D CB 1.135 41.981 40.800 0.076 0.000 1.107 35 D HN 0.319 nan 8.370 nan 0.000 0.495 36 M N 3.287 122.958 119.600 0.119 0.000 2.159 36 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 36 M C 1.911 178.257 176.300 0.076 0.000 1.063 36 M CA 0.979 56.335 55.300 0.094 0.000 1.110 36 M CB -1.282 31.379 32.600 0.102 0.000 1.374 36 M HN 0.506 nan 8.290 nan 0.000 0.411 37 A N 0.465 123.333 122.820 0.079 0.000 1.840 37 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 37 A C 2.252 179.867 177.584 0.053 0.000 1.198 37 A CA 1.397 53.474 52.037 0.066 0.000 0.608 37 A CB -0.515 18.527 19.000 0.070 0.000 0.839 37 A HN 0.438 nan 8.150 nan 0.000 0.443 38 K N -0.610 119.822 120.400 0.054 0.000 2.365 38 K HA -0.020 4.300 4.320 -0.000 0.000 0.199 38 K C -0.343 176.275 176.600 0.030 0.000 1.045 38 K CA 0.696 57.008 56.287 0.041 0.000 0.962 38 K CB -0.069 32.456 32.500 0.042 0.000 0.759 38 K HN 0.440 nan 8.250 nan 0.000 0.469 39 K N 1.510 121.930 120.400 0.032 0.000 3.150 39 K HA -0.209 4.111 4.320 -0.000 0.000 0.267 39 K C -0.976 175.628 176.600 0.005 0.000 1.028 39 K CA 1.017 57.315 56.287 0.018 0.000 0.753 39 K CB -1.650 30.856 32.500 0.010 0.000 1.288 39 K HN 0.523 nan 8.250 nan 0.000 0.473 40 E N -1.065 119.140 120.200 0.008 0.000 2.367 40 E HA 0.400 4.750 4.350 -0.000 0.000 0.273 40 E C -0.399 176.188 176.600 -0.023 0.000 0.903 40 E CA -1.138 55.261 56.400 -0.001 0.000 0.764 40 E CB 1.692 31.398 29.700 0.010 0.000 1.252 40 E HN 0.124 nan 8.360 nan 0.000 0.446 41 T N -0.411 114.118 114.554 -0.043 0.000 2.856 41 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 41 T C -0.242 174.320 174.700 -0.230 0.000 0.980 41 T CA -0.541 61.468 62.100 -0.151 0.000 1.091 41 T CB 0.758 69.457 68.868 -0.281 0.000 0.936 41 T HN 0.298 nan 8.240 nan 0.000 0.503 42 V N 4.887 124.589 119.914 -0.354 0.000 2.378 42 V HA 0.387 4.507 4.120 -0.000 0.000 0.288 42 V C -0.604 175.358 176.094 -0.220 0.000 1.016 42 V CA -1.203 60.940 62.300 -0.262 0.000 0.840 42 V CB 0.665 32.276 31.823 -0.352 0.000 0.994 42 V HN 0.949 nan 8.190 nan 0.000 0.431 43 W N 3.656 125.020 121.300 0.106 0.000 2.272 43 W HA 0.540 5.199 4.660 -0.000 0.000 0.318 43 W C 1.419 178.038 176.519 0.166 0.000 1.255 43 W CA -0.569 56.916 57.345 0.233 0.000 1.200 43 W CB 0.446 30.037 29.460 0.219 0.000 1.170 43 W HN 0.480 nan 8.180 nan 0.000 0.549 44 R N 1.783 122.545 120.500 0.436 0.000 2.080 44 R HA -0.004 4.336 4.340 -0.000 0.000 0.236 44 R C 0.133 176.430 176.300 -0.005 0.000 1.137 44 R CA 1.547 57.790 56.100 0.237 0.000 0.943 44 R CB -0.536 29.950 30.300 0.309 0.000 0.846 44 R HN 0.522 nan 8.270 nan 0.000 0.431 45 L N 0.886 121.911 121.223 -0.329 0.000 2.313 45 L HA 0.280 4.620 4.340 -0.000 0.000 0.283 45 L C 0.958 177.558 176.870 -0.450 0.000 1.013 45 L CA -0.388 54.076 54.840 -0.626 0.000 0.816 45 L CB 1.798 43.089 42.059 -1.280 0.000 1.236 45 L HN 0.264 nan 8.230 nan 0.000 0.419 46 E N 1.415 121.489 120.200 -0.209 0.000 2.267 46 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 46 E C 1.081 177.598 176.600 -0.138 0.000 0.998 46 E CA 1.396 57.737 56.400 -0.099 0.000 0.830 46 E CB 0.437 30.100 29.700 -0.062 0.000 0.751 46 E HN 0.649 nan 8.360 nan 0.000 0.491 47 E N -0.366 119.710 120.200 -0.208 0.000 2.153 47 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 47 E C 1.496 178.165 176.600 0.116 0.000 0.988 47 E CA 0.963 57.334 56.400 -0.047 0.000 0.811 47 E CB -0.193 29.445 29.700 -0.103 0.000 0.746 47 E HN 0.317 nan 8.360 nan 0.000 0.466 48 F N 0.231 120.116 119.950 -0.108 0.000 2.171 48 F HA 0.031 4.558 4.527 -0.000 0.000 0.300 48 F C 2.442 177.762 175.800 -0.799 0.000 1.090 48 F CA 1.146 58.986 58.000 -0.267 0.000 1.293 48 F CB -1.385 37.646 39.000 0.052 0.000 1.013 48 F HN 0.119 nan 8.300 nan 0.000 0.486 49 G N -0.128 108.164 108.800 -0.847 0.000 2.498 49 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.219 49 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.219 49 G C 1.681 176.288 174.900 -0.489 0.000 1.119 49 G CA 0.148 44.562 45.100 -1.142 0.000 0.766 49 G HN 0.297 nan 8.290 nan 0.000 0.552 50 R N -0.936 119.443 120.500 -0.202 0.000 2.320 50 R HA 0.242 4.582 4.340 -0.000 0.000 0.211 50 R C 0.406 176.447 176.300 -0.432 0.000 0.931 50 R CA 0.157 56.120 56.100 -0.229 0.000 1.071 50 R CB 0.061 30.260 30.300 -0.168 0.000 1.025 50 R HN 0.436 nan 8.270 nan 0.000 0.495 51 F N -1.406 118.387 119.950 -0.263 0.000 2.925 51 F HA 0.413 4.940 4.527 -0.000 0.000 0.359 51 F C 0.457 176.135 175.800 -0.202 0.000 1.038 51 F CA -0.495 57.392 58.000 -0.188 0.000 1.130 51 F CB 0.792 39.709 39.000 -0.138 0.000 1.093 51 F HN -0.119 nan 8.300 nan 0.000 0.561 52 A N -0.182 122.543 122.820 -0.159 0.000 2.568 52 A HA 0.859 5.179 4.320 -0.000 0.000 0.291 52 A C -0.774 176.720 177.584 -0.150 0.000 1.159 52 A CA -0.003 51.966 52.037 -0.115 0.000 0.679 52 A CB 1.141 20.137 19.000 -0.007 0.000 1.285 52 A HN 0.188 nan 8.150 nan 0.000 0.428 53 S N -1.062 114.736 115.700 0.162 0.000 2.588 53 S HA 0.810 5.280 4.470 -0.000 0.000 0.269 53 S C -1.374 173.392 174.600 0.276 0.000 1.157 53 S CA -0.524 57.868 58.200 0.320 0.000 0.824 53 S CB 1.397 64.658 63.200 0.100 0.000 1.126 53 S HN 1.970 nan 8.310 nan 0.000 0.464 54 F N 0.626 120.536 119.950 -0.066 0.000 2.596 54 F HA 0.510 5.036 4.527 -0.000 0.000 0.311 54 F C -0.863 174.822 175.800 -0.192 0.000 1.116 54 F CA -0.558 57.275 58.000 -0.279 0.000 0.957 54 F CB 1.951 40.465 39.000 -0.810 0.000 1.250 54 F HN 0.809 nan 8.300 nan 0.000 0.444 55 E N 4.549 124.158 120.200 -0.985 0.000 2.003 55 E HA 0.345 4.695 4.350 -0.000 0.000 0.279 55 E C 0.716 176.847 176.600 -0.782 0.000 1.132 55 E CA 0.137 56.132 56.400 -0.675 0.000 0.888 55 E CB 1.162 30.562 29.700 -0.501 0.000 1.056 55 E HN 0.780 nan 8.360 nan 0.000 0.399 56 A N 3.642 126.260 122.820 -0.337 0.000 1.986 56 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 56 A C 2.045 179.530 177.584 -0.164 0.000 1.171 56 A CA 1.469 53.428 52.037 -0.130 0.000 0.640 56 A CB -0.185 18.792 19.000 -0.039 0.000 0.811 56 A HN 0.543 nan 8.150 nan 0.000 0.451 57 Q N -0.073 119.616 119.800 -0.184 0.000 2.135 57 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 57 Q C 1.933 177.847 176.000 -0.143 0.000 0.981 57 Q CA 2.025 57.748 55.803 -0.133 0.000 0.856 57 Q CB -1.004 27.666 28.738 -0.115 0.000 0.902 57 Q HN 0.545 nan 8.270 nan 0.000 0.425 58 G N -0.226 108.442 108.800 -0.220 0.000 2.440 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 58 G C 1.466 176.287 174.900 -0.132 0.000 1.154 58 G CA 1.067 46.074 45.100 -0.156 0.000 0.767 58 G HN 0.533 nan 8.290 nan 0.000 0.552 59 A N 0.675 123.316 122.820 -0.298 0.000 1.883 59 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 59 A C 2.440 179.935 177.584 -0.148 0.000 1.186 59 A CA 1.370 53.045 52.037 -0.603 0.000 0.624 59 A CB -0.482 17.958 19.000 -0.934 0.000 0.822 59 A HN 0.357 nan 8.150 nan 0.000 0.444 60 L N -0.879 120.292 121.223 -0.087 0.000 2.127 60 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 60 L C 3.084 179.958 176.870 0.008 0.000 1.089 60 L CA 1.011 55.844 54.840 -0.011 0.000 0.757 60 L CB -0.572 41.479 42.059 -0.013 0.000 0.899 60 L HN 0.489 nan 8.230 nan 0.000 0.434 61 A N 0.307 123.126 122.820 -0.003 0.000 1.855 61 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 61 A C 2.006 179.618 177.584 0.046 0.000 1.191 61 A CA 2.036 54.081 52.037 0.015 0.000 0.613 61 A CB -0.611 18.395 19.000 0.010 0.000 0.829 61 A HN 0.394 nan 8.150 nan 0.000 0.442 62 N N 0.288 119.045 118.700 0.095 0.000 2.069 62 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 62 N C 1.488 177.070 175.510 0.120 0.000 1.031 62 N CA 1.614 54.755 53.050 0.152 0.000 0.852 62 N CB -0.365 38.311 38.487 0.315 0.000 1.018 62 N HN 0.390 nan 8.380 nan 0.000 0.423 63 I N 0.872 121.520 120.570 0.130 0.000 2.264 63 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 63 I C 2.171 178.264 176.117 -0.040 0.000 1.111 63 I CA 0.886 62.244 61.300 0.098 0.000 1.382 63 I CB -1.591 36.495 38.000 0.143 0.000 1.060 63 I HN 0.074 nan 8.210 nan 0.000 0.418 64 A N 0.698 123.498 122.820 -0.033 0.000 1.877 64 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 64 A C 2.527 180.051 177.584 -0.099 0.000 1.186 64 A CA 1.932 53.919 52.037 -0.084 0.000 0.620 64 A CB -0.984 17.994 19.000 -0.036 0.000 0.822 64 A HN 0.250 nan 8.150 nan 0.000 0.443 65 V N 0.755 120.644 119.914 -0.041 0.000 2.407 65 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 65 V C 2.054 178.121 176.094 -0.044 0.000 1.055 65 V CA 2.189 64.472 62.300 -0.029 0.000 1.049 65 V CB -0.815 31.014 31.823 0.010 0.000 0.662 65 V HN 0.506 nan 8.190 nan 0.000 0.455 66 D N -0.015 120.361 120.400 -0.041 0.000 2.117 66 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 66 D C 2.122 178.345 176.300 -0.128 0.000 0.982 66 D CA 1.315 55.300 54.000 -0.024 0.000 0.828 66 D CB -0.134 40.706 40.800 0.066 0.000 0.967 66 D HN 0.448 nan 8.370 nan 0.000 0.464 67 K N 1.057 121.220 120.400 -0.394 0.000 2.009 67 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 67 K C 2.088 178.540 176.600 -0.246 0.000 1.049 67 K CA 1.499 57.388 56.287 -0.663 0.000 0.929 67 K CB -0.100 31.823 32.500 -0.961 0.000 0.714 67 K HN -0.002 nan 8.250 nan 0.000 0.440 68 A N 1.604 124.321 122.820 -0.172 0.000 1.908 68 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 68 A C 1.862 179.414 177.584 -0.053 0.000 1.181 68 A CA 1.938 53.923 52.037 -0.086 0.000 0.627 68 A CB -0.719 18.243 19.000 -0.063 0.000 0.818 68 A HN 0.438 nan 8.150 nan 0.000 0.445 69 N N -0.343 118.330 118.700 -0.045 0.000 2.188 69 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 69 N C 1.613 177.116 175.510 -0.013 0.000 1.018 69 N CA 1.420 54.457 53.050 -0.022 0.000 0.858 69 N CB -0.540 37.942 38.487 -0.008 0.000 0.989 69 N HN 0.436 nan 8.380 nan 0.000 0.426 70 L N 2.313 123.538 121.223 0.003 0.000 2.042 70 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 70 L C 1.915 178.787 176.870 0.003 0.000 1.076 70 L CA 1.752 56.614 54.840 0.037 0.000 0.749 70 L CB -0.597 41.539 42.059 0.128 0.000 0.893 70 L HN 0.051 nan 8.230 nan 0.000 0.432 71 E N 0.159 120.355 120.200 -0.007 0.000 2.058 71 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 71 E C 2.355 178.920 176.600 -0.057 0.000 0.997 71 E CA 2.051 58.439 56.400 -0.020 0.000 0.801 71 E CB -0.490 29.203 29.700 -0.010 0.000 0.746 71 E HN 0.625 nan 8.360 nan 0.000 0.450 72 I N 0.681 121.224 120.570 -0.046 0.000 2.179 72 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 72 I C 2.586 178.657 176.117 -0.077 0.000 1.088 72 I CA 0.965 62.233 61.300 -0.053 0.000 1.357 72 I CB -0.319 37.660 38.000 -0.034 0.000 1.051 72 I HN 0.085 nan 8.210 nan 0.000 0.409 73 M N 0.225 119.786 119.600 -0.064 0.000 2.175 73 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 73 M C 2.425 178.652 176.300 -0.122 0.000 1.063 73 M CA 1.833 57.090 55.300 -0.071 0.000 1.119 73 M CB -1.355 31.221 32.600 -0.040 0.000 1.377 73 M HN 0.257 nan 8.290 nan 0.000 0.415 74 T N 0.639 115.098 114.554 -0.158 0.000 2.674 74 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 74 T C 1.887 176.266 174.700 -0.535 0.000 1.039 74 T CA 1.410 63.344 62.100 -0.276 0.000 1.150 74 T CB -0.089 68.629 68.868 -0.248 0.000 0.864 74 T HN 0.389 nan 8.240 nan 0.000 0.427 75 K N 0.939 121.016 120.400 -0.538 0.000 2.002 75 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 75 K C 2.500 178.942 176.600 -0.264 0.000 1.048 75 K CA 1.424 57.374 56.287 -0.562 0.000 0.930 75 K CB -0.233 32.126 32.500 -0.235 0.000 0.714 75 K HN 0.284 nan 8.250 nan 0.000 0.438 76 R N 1.464 121.871 120.500 -0.156 0.000 2.200 76 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 76 R C 1.798 178.056 176.300 -0.070 0.000 1.127 76 R CA 1.957 58.009 56.100 -0.081 0.000 0.989 76 R CB -0.228 30.038 30.300 -0.057 0.000 0.869 76 R HN 0.191 nan 8.270 nan 0.000 0.459 77 S N -0.367 115.271 115.700 -0.102 0.000 2.593 77 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 77 S C 0.346 174.925 174.600 -0.036 0.000 0.966 77 S CA 0.275 58.438 58.200 -0.062 0.000 0.914 77 S CB -0.204 62.958 63.200 -0.063 0.000 0.776 77 S HN 0.644 nan 8.310 nan 0.000 0.523 78 N N 0.493 119.165 118.700 -0.046 0.000 2.780 78 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 78 N C -0.762 174.868 175.510 0.200 0.000 1.102 78 N CA 0.784 53.887 53.050 0.088 0.000 0.697 78 N CB -2.546 35.992 38.487 0.084 0.000 1.028 78 N HN 0.566 nan 8.380 nan 0.000 0.554 79 Y N -3.116 117.185 120.300 0.002 0.000 3.825 79 Y HA -0.312 4.238 4.550 -0.000 0.000 0.221 79 Y C 0.827 176.725 175.900 -0.002 0.000 1.195 79 Y CA 1.294 59.394 58.100 -0.000 0.000 1.699 79 Y CB -2.664 35.794 38.460 -0.004 0.000 1.531 79 Y HN 0.484 nan 8.280 nan 0.000 0.640 80 T N 0.832 115.423 114.554 0.062 0.000 2.779 80 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 80 T C -1.193 173.527 174.700 0.033 0.000 0.938 80 T CA -1.218 60.911 62.100 0.048 0.000 1.119 80 T CB 1.719 70.603 68.868 0.026 0.000 0.891 80 T HN 0.229 nan 8.240 nan 0.000 0.526 81 P HA 0.398 nan 4.420 nan 0.000 0.278 81 P C -0.079 177.236 177.300 0.025 0.000 1.266 81 P CA -0.975 62.141 63.100 0.027 0.000 0.807 81 P CB 0.983 32.694 31.700 0.019 0.000 1.094 82 I N 1.064 121.651 120.570 0.028 0.000 2.529 82 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 82 I C 0.412 176.561 176.117 0.052 0.000 1.082 82 I CA -0.143 61.181 61.300 0.040 0.000 1.406 82 I CB 0.875 38.904 38.000 0.049 0.000 1.405 82 I HN 0.427 nan 8.210 nan 0.000 0.548 83 T N 4.256 118.842 114.554 0.054 0.000 2.728 83 T HA 0.297 4.647 4.350 -0.000 0.000 0.296 83 T C 0.122 174.879 174.700 0.095 0.000 0.940 83 T CA -0.928 61.209 62.100 0.062 0.000 1.013 83 T CB 0.210 69.105 68.868 0.044 0.000 0.912 83 T HN 0.564 nan 8.240 nan 0.000 0.484 84 N N 2.541 121.320 118.700 0.131 0.000 2.353 84 N HA 0.108 4.848 4.740 -0.000 0.000 0.248 84 N C -0.622 174.989 175.510 0.167 0.000 1.240 84 N CA -0.037 53.139 53.050 0.210 0.000 0.862 84 N CB 0.804 39.448 38.487 0.262 0.000 1.086 84 N HN 0.538 nan 8.380 nan 0.000 0.453 85 V N 4.570 124.594 119.914 0.183 0.000 2.380 85 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 85 V C -1.961 174.133 176.094 -0.000 0.000 1.015 85 V CA -1.551 60.795 62.300 0.078 0.000 0.834 85 V CB 1.775 33.626 31.823 0.047 0.000 1.009 85 V HN 0.586 nan 8.190 nan 0.000 0.428 86 P HA 0.203 nan 4.420 nan 0.000 0.269 86 P C -2.649 174.529 177.300 -0.204 0.000 1.215 86 P CA -1.116 61.895 63.100 -0.149 0.000 0.780 86 P CB 0.361 32.031 31.700 -0.050 0.000 0.898 87 P HA 0.257 nan 4.420 nan 0.000 0.277 87 P C -0.467 176.686 177.300 -0.245 0.000 1.240 87 P CA -0.131 62.788 63.100 -0.302 0.000 0.798 87 P CB 1.010 32.327 31.700 -0.640 0.000 0.979 88 E N 0.615 120.678 120.200 -0.229 0.000 2.174 88 E HA 0.380 4.730 4.350 -0.000 0.000 0.282 88 E C -0.743 175.669 176.600 -0.314 0.000 0.992 88 E CA -0.803 55.459 56.400 -0.229 0.000 0.803 88 E CB 1.272 30.842 29.700 -0.216 0.000 1.090 88 E HN 0.183 nan 8.360 nan 0.000 0.396 89 V N 2.626 122.389 119.914 -0.252 0.000 2.604 89 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 89 V C -0.116 175.887 176.094 -0.152 0.000 1.043 89 V CA -0.640 61.507 62.300 -0.255 0.000 0.888 89 V CB 1.974 33.648 31.823 -0.248 0.000 0.995 89 V HN 0.743 nan 8.190 nan 0.000 0.429 90 T N 3.055 117.548 114.554 -0.102 0.000 3.032 90 T HA 0.635 4.984 4.350 -0.000 0.000 0.312 90 T C -1.470 173.281 174.700 0.085 0.000 1.078 90 T CA -0.364 61.750 62.100 0.022 0.000 1.028 90 T CB 1.653 70.572 68.868 0.084 0.000 1.091 90 T HN 0.372 nan 8.240 nan 0.000 0.457 91 V N 5.545 125.525 119.914 0.110 0.000 2.398 91 V HA 0.748 4.867 4.120 -0.000 0.000 0.286 91 V C -0.455 175.742 176.094 0.171 0.000 1.026 91 V CA -0.590 61.796 62.300 0.144 0.000 0.868 91 V CB 1.310 33.231 31.823 0.164 0.000 0.982 91 V HN 0.897 nan 8.190 nan 0.000 0.443 92 L N 3.871 125.171 121.223 0.128 0.000 2.303 92 L HA 0.708 5.048 4.340 -0.000 0.000 0.256 92 L C 0.058 176.915 176.870 -0.023 0.000 1.034 92 L CA 0.085 54.983 54.840 0.098 0.000 0.832 92 L CB 2.623 44.761 42.059 0.130 0.000 1.403 92 L HN 0.627 nan 8.230 nan 0.000 0.419 93 T N 0.292 114.838 114.554 -0.014 0.000 2.902 93 T HA 0.220 4.569 4.350 -0.000 0.000 0.283 93 T C 0.771 175.483 174.700 0.020 0.000 1.009 93 T CA -0.186 61.878 62.100 -0.060 0.000 1.051 93 T CB 1.146 70.002 68.868 -0.019 0.000 0.999 93 T HN 0.693 nan 8.240 nan 0.000 0.474 94 N N 1.859 120.570 118.700 0.018 0.000 2.142 94 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 94 N C 0.289 175.809 175.510 0.017 0.000 1.023 94 N CA 1.230 54.295 53.050 0.025 0.000 0.852 94 N CB 0.240 38.735 38.487 0.012 0.000 0.998 94 N HN 0.630 nan 8.380 nan 0.000 0.424 95 S N -1.944 113.764 115.700 0.013 0.000 2.607 95 S HA 0.599 5.069 4.470 -0.000 0.000 0.273 95 S C -3.013 171.614 174.600 0.044 0.000 1.148 95 S CA -1.508 56.704 58.200 0.020 0.000 0.833 95 S CB 1.565 64.764 63.200 -0.002 0.000 1.130 95 S HN -0.121 nan 8.310 nan 0.000 0.470 96 P HA 0.133 nan 4.420 nan 0.000 0.261 96 P C -0.073 177.287 177.300 0.100 0.000 1.173 96 P CA -0.230 62.921 63.100 0.086 0.000 0.760 96 P CB 0.184 31.925 31.700 0.068 0.000 0.783 97 V N 1.028 121.047 119.914 0.175 0.000 2.649 97 V HA 0.437 4.557 4.120 -0.000 0.000 0.292 97 V C -0.077 176.157 176.094 0.233 0.000 1.055 97 V CA -0.163 62.267 62.300 0.218 0.000 1.023 97 V CB 0.932 33.016 31.823 0.435 0.000 0.992 97 V HN 0.432 nan 8.190 nan 0.000 0.480 98 E N 3.774 124.057 120.200 0.137 0.000 2.293 98 E HA 0.511 4.860 4.350 -0.000 0.000 0.270 98 E C -1.160 175.442 176.600 0.003 0.000 0.879 98 E CA -0.958 55.498 56.400 0.093 0.000 0.756 98 E CB 2.499 32.219 29.700 0.033 0.000 1.208 98 E HN 0.756 nan 8.360 nan 0.000 0.428 99 L N 3.234 124.417 121.223 -0.067 0.000 2.513 99 L HA 0.118 4.457 4.340 -0.000 0.000 0.272 99 L C 0.696 177.497 176.870 -0.115 0.000 1.187 99 L CA 0.412 55.144 54.840 -0.179 0.000 0.895 99 L CB -0.189 41.727 42.059 -0.239 0.000 1.147 99 L HN 0.642 nan 8.230 nan 0.000 0.483 100 R N 1.004 121.431 120.500 -0.122 0.000 3.651 100 R HA -0.144 4.196 4.340 -0.000 0.000 0.292 100 R C -0.604 175.634 176.300 -0.103 0.000 1.161 100 R CA 0.441 56.481 56.100 -0.100 0.000 0.787 100 R CB -1.156 29.099 30.300 -0.074 0.000 1.249 100 R HN 0.550 nan 8.270 nan 0.000 0.476 101 E N 0.629 120.752 120.200 -0.129 0.000 2.182 101 E HA 0.260 4.610 4.350 -0.000 0.000 0.258 101 E C -2.409 174.065 176.600 -0.209 0.000 0.879 101 E CA -2.356 53.967 56.400 -0.128 0.000 0.754 101 E CB 1.501 31.147 29.700 -0.090 0.000 1.162 101 E HN -0.060 nan 8.360 nan 0.000 0.419 102 P HA -0.086 nan 4.420 nan 0.000 0.263 102 P C -0.106 176.994 177.300 -0.333 0.000 1.168 102 P CA 0.605 63.540 63.100 -0.276 0.000 0.759 102 P CB 0.635 32.230 31.700 -0.175 0.000 0.782 103 N N 1.273 119.660 118.700 -0.522 0.000 3.278 103 N HA 0.554 5.293 4.740 -0.000 0.000 0.307 103 N C -1.916 173.441 175.510 -0.255 0.000 1.551 103 N CA -0.480 52.315 53.050 -0.426 0.000 0.794 103 N CB 1.856 40.005 38.487 -0.564 0.000 1.770 103 N HN -0.008 nan 8.380 nan 0.000 0.612 104 V N 1.634 121.523 119.914 -0.043 0.000 2.668 104 V HA 0.457 4.576 4.120 -0.000 0.000 0.304 104 V C -0.362 175.752 176.094 0.035 0.000 1.071 104 V CA -0.682 61.646 62.300 0.048 0.000 0.894 104 V CB 1.882 33.718 31.823 0.022 0.000 1.008 104 V HN 0.463 nan 8.190 nan 0.000 0.425 105 L N 5.493 126.625 121.223 -0.151 0.000 2.276 105 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 105 L C -0.541 176.324 176.870 -0.008 0.000 1.061 105 L CA -0.201 54.447 54.840 -0.319 0.000 0.807 105 L CB 1.196 42.776 42.059 -0.800 0.000 1.177 105 L HN 0.499 nan 8.230 nan 0.000 0.429 106 I N 3.040 123.683 120.570 0.122 0.000 2.354 106 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 106 I C -0.356 175.919 176.117 0.263 0.000 0.989 106 I CA -0.362 61.049 61.300 0.185 0.000 1.188 106 I CB 1.850 39.947 38.000 0.162 0.000 1.342 106 I HN 0.553 nan 8.210 nan 0.000 0.457 107 c N 7.925 126.680 118.600 0.258 0.000 2.251 107 c HA 0.450 5.020 4.570 -0.000 0.000 0.323 107 c C -0.341 173.807 174.090 0.096 0.000 1.241 107 c CA -0.592 55.774 56.329 0.061 0.000 1.601 107 c CB -0.413 41.907 42.510 -0.317 0.000 2.251 107 c HN 0.607 nan 8.230 nan 0.000 0.488 108 F N 8.083 127.980 119.950 -0.088 0.000 2.334 108 F HA 0.642 5.168 4.527 -0.000 0.000 0.367 108 F C -0.388 175.268 175.800 -0.241 0.000 1.115 108 F CA -1.531 56.347 58.000 -0.203 0.000 1.116 108 F CB 0.371 39.331 39.000 -0.067 0.000 1.230 108 F HN 0.479 nan 8.300 nan 0.000 0.484 109 I N 5.958 126.295 120.570 -0.389 0.000 2.321 109 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 109 I C -0.675 175.205 176.117 -0.395 0.000 0.998 109 I CA -0.296 60.736 61.300 -0.448 0.000 1.227 109 I CB 1.304 39.068 38.000 -0.393 0.000 1.368 109 I HN 0.509 nan 8.210 nan 0.000 0.466 110 D N 4.844 124.974 120.400 -0.449 0.000 2.552 110 D HA 0.365 5.004 4.640 -0.000 0.000 0.239 110 D C -0.915 175.384 176.300 -0.002 0.000 1.139 110 D CA -0.579 53.257 54.000 -0.274 0.000 0.914 110 D CB 1.374 41.705 40.800 -0.782 0.000 1.461 110 D HN 0.356 nan 8.370 nan 0.000 0.462 111 K N 0.770 121.161 120.400 -0.015 0.000 3.419 111 K HA -0.192 4.127 4.320 -0.000 0.000 0.272 111 K C -0.826 175.798 176.600 0.039 0.000 0.973 111 K CA 0.713 56.976 56.287 -0.040 0.000 0.749 111 K CB -1.868 30.593 32.500 -0.065 0.000 1.403 111 K HN 0.370 nan 8.250 nan 0.000 0.456 112 F N -2.642 117.252 119.950 -0.094 0.000 2.664 112 F HA 0.864 5.391 4.527 -0.000 0.000 0.329 112 F C -0.145 175.680 175.800 0.042 0.000 1.090 112 F CA -1.052 56.862 58.000 -0.142 0.000 0.978 112 F CB 2.268 41.045 39.000 -0.371 0.000 1.378 112 F HN -0.110 nan 8.300 nan 0.000 0.495 113 T N 1.408 116.070 114.554 0.180 0.000 3.033 113 T HA 0.398 4.748 4.350 -0.000 0.000 0.362 113 T C -3.213 171.693 174.700 0.344 0.000 1.723 113 T CA -0.983 61.234 62.100 0.195 0.000 1.110 113 T CB 1.717 70.672 68.868 0.146 0.000 1.515 113 T HN 0.681 nan 8.240 nan 0.000 0.484 114 P HA 0.323 nan 4.420 nan 0.000 0.274 114 P C -2.625 174.559 177.300 -0.194 0.000 1.260 114 P CA -1.170 61.922 63.100 -0.014 0.000 0.793 114 P CB -0.292 31.416 31.700 0.012 0.000 1.048 115 P HA 0.139 nan 4.420 nan 0.000 0.220 115 P C -0.789 175.882 177.300 -1.048 0.000 1.806 115 P CA 0.039 62.356 63.100 -1.305 0.000 0.976 115 P CB -0.225 29.953 31.700 -2.536 0.000 1.952 116 V N 1.820 121.499 119.914 -0.392 0.000 2.623 116 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 116 V C -0.268 175.679 176.094 -0.246 0.000 1.054 116 V CA -0.837 61.277 62.300 -0.311 0.000 0.882 116 V CB 2.831 34.343 31.823 -0.517 0.000 1.002 116 V HN 0.073 nan 8.190 nan 0.000 0.424 117 V N 4.327 124.222 119.914 -0.032 0.000 2.817 117 V HA 0.553 4.673 4.120 -0.000 0.000 0.303 117 V C -1.227 174.787 176.094 -0.135 0.000 1.151 117 V CA -0.529 61.682 62.300 -0.148 0.000 0.929 117 V CB 2.550 34.281 31.823 -0.153 0.000 1.030 117 V HN 0.978 nan 8.190 nan 0.000 0.427 118 N N 4.584 123.161 118.700 -0.204 0.000 2.425 118 N HA 0.647 5.387 4.740 -0.000 0.000 0.268 118 N C -1.239 174.133 175.510 -0.230 0.000 0.991 118 N CA -0.152 52.805 53.050 -0.154 0.000 0.931 118 N CB 1.710 40.125 38.487 -0.120 0.000 1.130 118 N HN 0.430 nan 8.380 nan 0.000 0.493 119 V N 2.564 122.316 119.914 -0.271 0.000 2.555 119 V HA 0.602 4.722 4.120 -0.000 0.000 0.302 119 V C -0.318 175.588 176.094 -0.314 0.000 1.038 119 V CA -0.558 61.470 62.300 -0.453 0.000 0.887 119 V CB 1.893 33.130 31.823 -0.976 0.000 0.991 119 V HN 0.758 nan 8.190 nan 0.000 0.434 120 T N 2.634 116.995 114.554 -0.322 0.000 2.916 120 T HA 0.457 4.806 4.350 -0.000 0.000 0.298 120 T C -1.163 173.438 174.700 -0.164 0.000 1.031 120 T CA -0.441 61.569 62.100 -0.149 0.000 0.993 120 T CB 1.203 70.031 68.868 -0.067 0.000 1.045 120 T HN 0.560 nan 8.240 nan 0.000 0.454 121 W N 2.488 123.792 121.300 0.007 0.000 2.417 121 W HA 0.700 5.360 4.660 -0.000 0.000 0.317 121 W C -0.639 175.910 176.519 0.050 0.000 1.121 121 W CA -0.841 56.526 57.345 0.036 0.000 1.208 121 W CB 0.958 30.458 29.460 0.066 0.000 1.253 121 W HN 0.349 nan 8.180 nan 0.000 0.533 122 L N 3.885 125.315 121.223 0.345 0.000 2.409 122 L HA 0.521 4.861 4.340 -0.000 0.000 0.272 122 L C -0.147 176.805 176.870 0.137 0.000 0.980 122 L CA -1.083 53.871 54.840 0.190 0.000 0.826 122 L CB 1.878 44.002 42.059 0.109 0.000 1.268 122 L HN 0.336 nan 8.230 nan 0.000 0.407 123 R N 3.959 124.471 120.500 0.019 0.000 2.288 123 R HA 0.316 4.656 4.340 -0.000 0.000 0.326 123 R C -0.469 175.735 176.300 -0.159 0.000 0.959 123 R CA -0.376 55.577 56.100 -0.245 0.000 0.834 123 R CB 0.531 30.705 30.300 -0.210 0.000 1.157 123 R HN 0.761 nan 8.270 nan 0.000 0.470 124 N N 3.369 121.965 118.700 -0.174 0.000 2.727 124 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 124 N C 0.544 176.042 175.510 -0.021 0.000 1.048 124 N CA 1.496 54.502 53.050 -0.074 0.000 0.714 124 N CB -1.161 37.283 38.487 -0.071 0.000 0.959 124 N HN 1.096 nan 8.380 nan 0.000 0.544 125 G N -1.354 107.447 108.800 0.002 0.000 2.162 125 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 125 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 125 G C -0.038 174.875 174.900 0.022 0.000 0.976 125 G CA 1.063 46.175 45.100 0.019 0.000 0.655 125 G HN 0.576 nan 8.290 nan 0.000 0.533 126 K N 0.616 121.029 120.400 0.021 0.000 2.259 126 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 126 K C -2.802 173.834 176.600 0.059 0.000 0.936 126 K CA -2.302 54.004 56.287 0.033 0.000 0.810 126 K CB 2.284 34.798 32.500 0.023 0.000 1.143 126 K HN -0.060 nan 8.250 nan 0.000 0.427 127 P HA 0.052 nan 4.420 nan 0.000 0.269 127 P C -0.968 176.397 177.300 0.109 0.000 1.209 127 P CA -0.315 62.843 63.100 0.096 0.000 0.776 127 P CB 0.649 32.395 31.700 0.077 0.000 0.876 128 V N 2.660 122.667 119.914 0.155 0.000 2.789 128 V HA 0.358 4.478 4.120 -0.000 0.000 0.311 128 V C 0.539 176.721 176.094 0.148 0.000 1.073 128 V CA -0.159 62.224 62.300 0.139 0.000 0.921 128 V CB 2.139 34.052 31.823 0.149 0.000 1.009 128 V HN 0.546 nan 8.190 nan 0.000 0.426 129 T N -0.251 114.367 114.554 0.106 0.000 2.966 129 T HA 0.029 4.379 4.350 -0.000 0.000 0.254 129 T C 0.833 175.575 174.700 0.070 0.000 0.961 129 T CA 0.617 62.780 62.100 0.104 0.000 0.915 129 T CB 0.310 69.235 68.868 0.094 0.000 1.186 129 T HN 0.851 nan 8.240 nan 0.000 0.505 130 T N 1.463 116.049 114.554 0.053 0.000 2.695 130 T HA 0.350 4.699 4.350 -0.000 0.000 0.264 130 T C 1.604 176.312 174.700 0.014 0.000 0.993 130 T CA 0.688 62.809 62.100 0.034 0.000 1.248 130 T CB -0.525 68.364 68.868 0.035 0.000 0.946 130 T HN 0.594 nan 8.240 nan 0.000 0.526 131 G N 2.109 110.918 108.800 0.016 0.000 2.176 131 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 131 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 131 G C 0.274 175.178 174.900 0.006 0.000 0.979 131 G CA 0.045 45.146 45.100 0.000 0.000 0.641 131 G HN 2.001 nan 8.290 nan 0.000 0.530 132 V N -0.010 119.922 119.914 0.030 0.000 2.872 132 V HA 0.689 4.809 4.120 -0.000 0.000 0.307 132 V C 0.392 176.563 176.094 0.129 0.000 1.072 132 V CA 0.405 62.753 62.300 0.080 0.000 1.148 132 V CB 1.323 33.250 31.823 0.174 0.000 0.954 132 V HN 1.737 nan 8.190 nan 0.000 0.490 133 S N 2.571 118.390 115.700 0.198 0.000 2.556 133 S HA 0.800 5.270 4.470 -0.000 0.000 0.271 133 S C -0.889 173.857 174.600 0.244 0.000 1.135 133 S CA -0.500 57.807 58.200 0.178 0.000 0.858 133 S CB 2.093 65.353 63.200 0.099 0.000 1.114 133 S HN 1.306 nan 8.310 nan 0.000 0.468 134 E N -0.117 120.133 120.200 0.083 0.000 2.429 134 E HA 0.702 5.052 4.350 -0.000 0.000 0.276 134 E C -0.839 175.754 176.600 -0.011 0.000 0.953 134 E CA -1.081 55.233 56.400 -0.143 0.000 0.787 134 E CB 1.673 30.944 29.700 -0.716 0.000 1.307 134 E HN 0.733 nan 8.360 nan 0.000 0.458 135 T N -1.757 112.789 114.554 -0.013 0.000 2.937 135 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 135 T C 0.834 175.456 174.700 -0.130 0.000 1.012 135 T CA -0.231 61.894 62.100 0.040 0.000 0.997 135 T CB 1.084 70.084 68.868 0.220 0.000 1.136 135 T HN 0.634 nan 8.240 nan 0.000 0.551 136 V N -1.672 118.151 119.914 -0.150 0.000 3.665 136 V HA 0.600 4.720 4.120 -0.000 0.000 0.279 136 V C -0.120 175.881 176.094 -0.156 0.000 1.000 136 V CA -1.196 60.976 62.300 -0.214 0.000 0.935 136 V CB -0.510 31.166 31.823 -0.244 0.000 1.240 136 V HN 0.740 nan 8.190 nan 0.000 0.418 137 F N 1.281 121.317 119.950 0.144 0.000 2.424 137 F HA 0.562 5.088 4.527 -0.000 0.000 0.356 137 F C 0.289 176.259 175.800 0.283 0.000 1.110 137 F CA -0.270 57.858 58.000 0.214 0.000 1.161 137 F CB 0.288 39.356 39.000 0.113 0.000 1.115 137 F HN 0.228 nan 8.300 nan 0.000 0.507 138 L N 6.433 127.886 121.223 0.382 0.000 2.312 138 L HA 0.401 4.740 4.340 -0.000 0.000 0.281 138 L C -2.019 174.994 176.870 0.239 0.000 1.070 138 L CA -2.064 52.949 54.840 0.288 0.000 0.805 138 L CB 1.018 43.234 42.059 0.263 0.000 1.174 138 L HN 0.350 nan 8.230 nan 0.000 0.434 139 P HA 0.269 nan 4.420 nan 0.000 0.274 139 P C -1.090 176.133 177.300 -0.128 0.000 1.237 139 P CA -0.454 62.584 63.100 -0.102 0.000 0.793 139 P CB 1.190 32.849 31.700 -0.068 0.000 0.977 140 R N 0.651 121.005 120.500 -0.244 0.000 2.807 140 R HA 0.227 4.567 4.340 -0.000 0.000 0.276 140 R C 1.310 177.493 176.300 -0.196 0.000 0.979 140 R CA -0.751 55.240 56.100 -0.181 0.000 0.928 140 R CB 1.200 31.379 30.300 -0.202 0.000 1.191 140 R HN 0.377 nan 8.270 nan 0.000 0.471 141 E N 1.240 121.333 120.200 -0.178 0.000 2.209 141 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 141 E C 0.623 176.933 176.600 -0.483 0.000 0.993 141 E CA 1.536 57.798 56.400 -0.229 0.000 0.819 141 E CB 0.033 29.634 29.700 -0.165 0.000 0.745 141 E HN 0.581 nan 8.360 nan 0.000 0.477 142 D N -1.491 118.656 120.400 -0.423 0.000 2.328 142 D HA -0.069 4.571 4.640 -0.000 0.000 0.226 142 D C -0.154 175.840 176.300 -0.510 0.000 1.066 142 D CA 0.018 53.722 54.000 -0.494 0.000 0.861 142 D CB -0.672 39.971 40.800 -0.262 0.000 0.912 142 D HN 0.321 nan 8.370 nan 0.000 0.521 143 H N -1.928 116.983 119.070 -0.265 0.000 3.237 143 H HA -0.145 4.411 4.556 -0.000 0.000 0.231 143 H C 0.009 174.996 175.328 -0.568 0.000 1.148 143 H CA 0.268 56.087 56.048 -0.381 0.000 1.155 143 H CB -1.809 27.810 29.762 -0.237 0.000 1.210 143 H HN 0.245 nan 8.280 nan 0.000 0.317 144 L N -0.241 120.723 121.223 -0.432 0.000 2.569 144 L HA 0.561 4.901 4.340 -0.000 0.000 0.247 144 L C 0.491 176.890 176.870 -0.786 0.000 1.135 144 L CA -0.631 53.945 54.840 -0.439 0.000 0.812 144 L CB 0.433 42.351 42.059 -0.234 0.000 1.431 144 L HN -0.065 nan 8.230 nan 0.000 0.499 145 F N -0.939 118.702 119.950 -0.515 0.000 2.598 145 F HA 0.655 5.182 4.527 -0.000 0.000 0.327 145 F C -0.033 175.482 175.800 -0.475 0.000 1.057 145 F CA -0.733 56.955 58.000 -0.520 0.000 0.957 145 F CB 1.794 40.397 39.000 -0.662 0.000 1.278 145 F HN 0.217 nan 8.300 nan 0.000 0.484 146 R N 1.450 121.987 120.500 0.061 0.000 2.744 146 R HA 0.648 4.988 4.340 -0.000 0.000 0.279 146 R C -1.671 174.746 176.300 0.194 0.000 0.977 146 R CA -0.784 55.396 56.100 0.134 0.000 0.906 146 R CB 2.134 32.526 30.300 0.152 0.000 1.197 146 R HN 0.769 nan 8.270 nan 0.000 0.463 147 K N 2.873 123.313 120.400 0.065 0.000 2.551 147 K HA 0.400 4.719 4.320 -0.000 0.000 0.269 147 K C -1.825 174.649 176.600 -0.209 0.000 0.949 147 K CA -0.606 55.685 56.287 0.007 0.000 0.849 147 K CB 1.316 33.852 32.500 0.060 0.000 1.411 147 K HN 0.363 nan 8.250 nan 0.000 0.432 148 F N 0.949 120.945 119.950 0.077 0.000 2.563 148 F HA 0.439 4.966 4.527 -0.000 0.000 0.316 148 F C -0.410 175.259 175.800 -0.217 0.000 1.076 148 F CA -0.622 57.349 58.000 -0.047 0.000 0.921 148 F CB 1.913 40.830 39.000 -0.139 0.000 1.209 148 F HN 0.486 nan 8.300 nan 0.000 0.462 149 H N 0.621 119.596 119.070 -0.158 0.000 2.717 149 H HA 0.557 5.113 4.556 -0.000 0.000 0.366 149 H C -1.587 173.729 175.328 -0.019 0.000 1.132 149 H CA -0.948 55.098 56.048 -0.003 0.000 1.180 149 H CB 1.646 31.434 29.762 0.043 0.000 1.678 149 H HN 0.445 nan 8.280 nan 0.000 0.537 150 Y N 1.857 122.448 120.300 0.486 0.000 2.446 150 Y HA 0.461 5.011 4.550 -0.000 0.000 0.345 150 Y C -0.945 174.875 175.900 -0.134 0.000 0.984 150 Y CA -1.079 57.152 58.100 0.218 0.000 1.058 150 Y CB 1.882 40.384 38.460 0.070 0.000 1.220 150 Y HN 0.395 nan 8.280 nan 0.000 0.455 151 L N 6.482 127.461 121.223 -0.406 0.000 2.471 151 L HA 0.614 4.954 4.340 -0.000 0.000 0.263 151 L C -2.958 173.683 176.870 -0.381 0.000 0.985 151 L CA -2.213 52.160 54.840 -0.778 0.000 0.868 151 L CB 1.609 42.504 42.059 -1.940 0.000 1.203 151 L HN 0.264 nan 8.230 nan 0.000 0.429 152 P HA 0.386 nan 4.420 nan 0.000 0.279 152 P C -1.282 176.035 177.300 0.028 0.000 1.239 152 P CA 0.062 63.131 63.100 -0.052 0.000 0.789 152 P CB 0.936 32.595 31.700 -0.068 0.000 0.933 153 F N 1.447 121.242 119.950 -0.258 0.000 2.779 153 F HA 0.633 5.160 4.527 -0.000 0.000 0.316 153 F C -2.371 173.348 175.800 -0.136 0.000 1.164 153 F CA -1.814 56.060 58.000 -0.210 0.000 0.924 153 F CB 0.528 39.290 39.000 -0.396 0.000 1.348 153 F HN 0.077 nan 8.300 nan 0.000 0.467 154 L N 3.353 124.468 121.223 -0.180 0.000 2.298 154 L HA 0.687 5.026 4.340 -0.000 0.000 0.284 154 L C -2.613 174.176 176.870 -0.136 0.000 1.013 154 L CA -2.305 52.377 54.840 -0.263 0.000 0.824 154 L CB 1.012 43.029 42.059 -0.071 0.000 1.221 154 L HN 0.410 nan 8.230 nan 0.000 0.418 155 P HA 0.247 nan 4.420 nan 0.000 0.266 155 P C -1.144 176.192 177.300 0.061 0.000 1.195 155 P CA 0.093 63.244 63.100 0.084 0.000 0.768 155 P CB 0.790 32.508 31.700 0.030 0.000 0.838 156 S N -0.377 115.415 115.700 0.154 0.000 2.615 156 S HA 0.435 4.905 4.470 -0.000 0.000 0.269 156 S C 0.608 175.223 174.600 0.025 0.000 1.161 156 S CA -0.003 58.202 58.200 0.008 0.000 0.817 156 S CB 0.908 64.162 63.200 0.091 0.000 1.131 156 S HN 0.413 nan 8.310 nan 0.000 0.467 157 T N -1.742 112.797 114.554 -0.025 0.000 3.065 157 T HA 0.246 4.596 4.350 -0.000 0.000 0.252 157 T C 0.697 175.455 174.700 0.097 0.000 1.099 157 T CA 0.295 62.440 62.100 0.074 0.000 1.063 157 T CB -0.210 68.685 68.868 0.045 0.000 0.948 157 T HN 0.536 nan 8.240 nan 0.000 0.506 158 E N 1.618 121.864 120.200 0.076 0.000 2.442 158 E HA 0.153 4.503 4.350 -0.000 0.000 0.195 158 E C -0.259 176.380 176.600 0.065 0.000 1.030 158 E CA 0.320 56.758 56.400 0.063 0.000 0.869 158 E CB 0.132 29.858 29.700 0.042 0.000 0.857 158 E HN 0.643 nan 8.360 nan 0.000 0.505 159 D N 0.392 120.858 120.400 0.110 0.000 2.342 159 D HA 0.301 4.941 4.640 -0.000 0.000 0.243 159 D C -0.094 176.238 176.300 0.052 0.000 1.019 159 D CA -0.624 53.403 54.000 0.044 0.000 0.864 159 D CB 2.818 43.643 40.800 0.041 0.000 1.315 159 D HN -0.177 nan 8.370 nan 0.000 0.468 160 V N -0.846 118.994 119.914 -0.123 0.000 2.769 160 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 160 V C -1.407 174.514 176.094 -0.288 0.000 1.061 160 V CA -0.581 61.679 62.300 -0.067 0.000 0.931 160 V CB 1.358 33.225 31.823 0.075 0.000 1.010 160 V HN 0.413 nan 8.190 nan 0.000 0.433 161 Y N 0.671 120.972 120.300 0.001 0.000 2.598 161 Y HA 0.825 5.375 4.550 -0.000 0.000 0.340 161 Y C -0.210 175.726 175.900 0.060 0.000 1.038 161 Y CA -0.896 57.245 58.100 0.069 0.000 1.100 161 Y CB 2.174 40.679 38.460 0.074 0.000 1.281 161 Y HN 0.714 nan 8.280 nan 0.000 0.488 162 D N 0.159 120.751 120.400 0.320 0.000 2.927 162 D HA 0.165 4.805 4.640 -0.000 0.000 0.219 162 D C -1.666 174.701 176.300 0.112 0.000 1.248 162 D CA -0.319 53.801 54.000 0.200 0.000 0.861 162 D CB 2.575 43.464 40.800 0.150 0.000 1.677 162 D HN 0.563 nan 8.370 nan 0.000 0.511 163 c N 3.156 121.693 118.600 -0.106 0.000 2.223 163 c HA 0.492 5.061 4.570 -0.000 0.000 0.324 163 c C 0.358 174.244 174.090 -0.340 0.000 1.196 163 c CA -0.556 55.466 56.329 -0.511 0.000 1.628 163 c CB -0.820 41.239 42.510 -0.751 0.000 2.229 163 c HN 0.536 nan 8.230 nan 0.000 0.486 164 R N 4.553 124.870 120.500 -0.306 0.000 2.234 164 R HA 0.646 4.985 4.340 -0.000 0.000 0.324 164 R C -1.297 174.827 176.300 -0.293 0.000 1.054 164 R CA -0.041 55.927 56.100 -0.220 0.000 0.912 164 R CB 0.693 30.912 30.300 -0.135 0.000 1.030 164 R HN 0.594 nan 8.270 nan 0.000 0.455 165 V N 4.695 124.453 119.914 -0.261 0.000 2.483 165 V HA 0.347 4.467 4.120 -0.000 0.000 0.297 165 V C -0.591 175.367 176.094 -0.225 0.000 1.027 165 V CA -0.734 61.388 62.300 -0.296 0.000 0.855 165 V CB 1.700 33.315 31.823 -0.346 0.000 0.995 165 V HN 0.850 nan 8.190 nan 0.000 0.424 166 E N 3.743 123.810 120.200 -0.222 0.000 2.183 166 E HA 0.631 4.981 4.350 -0.000 0.000 0.271 166 E C -1.087 175.377 176.600 -0.228 0.000 0.919 166 E CA -0.626 55.665 56.400 -0.182 0.000 0.781 166 E CB 2.041 31.651 29.700 -0.149 0.000 1.140 166 E HN 0.722 nan 8.360 nan 0.000 0.402 167 H N 2.496 121.366 119.070 -0.334 0.000 3.079 167 H HA 0.042 4.598 4.556 -0.000 0.000 0.356 167 H C -0.329 174.824 175.328 -0.290 0.000 1.221 167 H CA -0.634 55.138 56.048 -0.461 0.000 1.185 167 H CB 0.729 30.254 29.762 -0.395 0.000 1.882 167 H HN 0.688 nan 8.280 nan 0.000 0.543 168 W N 2.397 123.417 121.300 -0.466 0.000 2.387 168 W HA -0.025 4.635 4.660 -0.000 0.000 0.272 168 W C 1.737 178.259 176.519 0.005 0.000 1.224 168 W CA 1.254 58.481 57.345 -0.197 0.000 1.210 168 W CB -0.971 28.345 29.460 -0.239 0.000 1.125 168 W HN 0.734 nan 8.180 nan 0.000 0.572 169 G N -0.320 108.715 108.800 0.393 0.000 3.088 169 G HA2 0.198 4.158 3.960 -0.000 0.000 0.212 169 G HA3 0.198 4.158 3.960 -0.000 0.000 0.212 169 G C -0.023 174.974 174.900 0.162 0.000 1.173 169 G CA -0.049 45.223 45.100 0.287 0.000 0.779 169 G HN -0.118 nan 8.290 nan 0.000 0.540 170 L N 0.628 121.936 121.223 0.143 0.000 2.307 170 L HA 0.459 4.798 4.340 -0.000 0.000 0.284 170 L C 0.467 177.364 176.870 0.045 0.000 1.023 170 L CA -0.707 54.165 54.840 0.053 0.000 0.810 170 L CB 1.825 43.890 42.059 0.011 0.000 1.231 170 L HN -0.026 nan 8.230 nan 0.000 0.423 171 D N 1.199 121.613 120.400 0.023 0.000 2.144 171 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 171 D C 0.159 176.467 176.300 0.014 0.000 0.984 171 D CA 1.367 55.379 54.000 0.020 0.000 0.834 171 D CB 0.368 41.172 40.800 0.007 0.000 0.955 171 D HN 0.673 nan 8.370 nan 0.000 0.465 172 E N -1.352 118.848 120.200 -0.000 0.000 2.429 172 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 172 E C -2.997 173.586 176.600 -0.028 0.000 1.068 172 E CA -1.904 54.491 56.400 -0.009 0.000 0.837 172 E CB 0.700 30.393 29.700 -0.010 0.000 1.357 172 E HN -0.291 nan 8.360 nan 0.000 0.455 173 P HA -0.003 nan 4.420 nan 0.000 0.263 173 P C -0.927 176.332 177.300 -0.068 0.000 1.175 173 P CA -0.116 62.947 63.100 -0.062 0.000 0.761 173 P CB 0.222 31.889 31.700 -0.055 0.000 0.794 174 L N 4.606 125.771 121.223 -0.097 0.000 2.296 174 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 174 L C -1.148 175.660 176.870 -0.103 0.000 1.023 174 L CA -0.207 54.576 54.840 -0.096 0.000 0.812 174 L CB 0.657 42.645 42.059 -0.119 0.000 1.223 174 L HN 0.224 nan 8.230 nan 0.000 0.421 175 L N 4.896 126.079 121.223 -0.066 0.000 2.296 175 L HA 0.481 4.821 4.340 -0.000 0.000 0.286 175 L C -0.421 176.440 176.870 -0.014 0.000 1.023 175 L CA -0.817 53.997 54.840 -0.043 0.000 0.812 175 L CB 1.418 43.476 42.059 -0.001 0.000 1.223 175 L HN 0.531 nan 8.230 nan 0.000 0.421 176 K N 2.138 122.526 120.400 -0.020 0.000 2.293 176 K HA 0.299 4.619 4.320 -0.000 0.000 0.267 176 K C -0.746 175.932 176.600 0.130 0.000 1.010 176 K CA -0.504 55.800 56.287 0.029 0.000 0.875 176 K CB 0.560 33.039 32.500 -0.034 0.000 1.106 176 K HN 0.318 nan 8.250 nan 0.000 0.450 177 H N 1.751 120.864 119.070 0.071 0.000 2.525 177 H HA 0.482 5.038 4.556 -0.000 0.000 0.339 177 H C -1.385 174.066 175.328 0.206 0.000 1.109 177 H CA 0.045 56.165 56.048 0.120 0.000 1.352 177 H CB 0.575 30.368 29.762 0.052 0.000 1.461 177 H HN 0.637 nan 8.280 nan 0.000 0.533 178 W N 4.591 125.625 121.300 -0.444 0.000 3.217 178 W HA 0.377 5.036 4.660 -0.000 0.000 0.323 178 W C -1.695 174.650 176.519 -0.290 0.000 1.216 178 W CA -0.546 56.662 57.345 -0.229 0.000 1.194 178 W CB 1.319 30.726 29.460 -0.088 0.000 1.397 178 W HN 0.809 nan 8.180 nan 0.000 0.537 179 E N 4.228 123.680 120.200 -1.246 0.000 2.388 179 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 179 E C -1.875 173.979 176.600 -1.242 0.000 1.046 179 E CA -1.050 54.836 56.400 -0.858 0.000 0.825 179 E CB 1.433 30.967 29.700 -0.276 0.000 1.243 179 E HN 0.309 nan 8.360 nan 0.000 0.438 180 F N 1.685 121.212 119.950 -0.705 0.000 2.506 180 F HA 0.286 4.812 4.527 -0.000 0.000 0.351 180 F C -0.324 175.343 175.800 -0.222 0.000 1.136 180 F CA 0.694 58.491 58.000 -0.338 0.000 1.298 180 F CB 0.907 39.941 39.000 0.058 0.000 1.145 180 F HN 0.549 nan 8.300 nan 0.000 0.593 181 D N 4.476 124.254 120.400 -1.036 0.000 2.440 181 D HA 0.532 5.172 4.640 -0.000 0.000 0.252 181 D C -0.801 175.136 176.300 -0.604 0.000 1.180 181 D CA -0.099 53.550 54.000 -0.585 0.000 0.894 181 D CB 1.259 41.807 40.800 -0.421 0.000 1.111 181 D HN 0.722 nan 8.370 nan 0.000 0.544 182 A N 0.000 122.754 122.820 -0.111 0.000 2.254 182 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 182 A CA 0.000 52.108 52.037 0.119 0.000 0.836 182 A CB 0.000 19.249 19.000 0.415 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486