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 1zgl_1_G DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.365 176.600 -0.391 0.000 1.382 4 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 4 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 5 H N -1.218 117.863 119.070 0.018 0.000 3.140 5 H HA 0.565 5.120 4.556 -0.000 0.000 0.336 5 H C -1.563 173.792 175.328 0.045 0.000 1.142 5 H CA -0.443 55.626 56.048 0.035 0.000 1.308 5 H CB 1.939 31.807 29.762 0.177 0.000 1.970 5 H HN 0.202 nan 8.280 nan 0.000 0.521 6 V N 4.444 124.434 119.914 0.126 0.000 2.638 6 V HA 0.364 4.483 4.120 -0.000 0.000 0.306 6 V C -0.226 175.958 176.094 0.150 0.000 1.052 6 V CA -0.742 61.615 62.300 0.094 0.000 0.885 6 V CB 2.504 34.325 31.823 -0.004 0.000 0.999 6 V HN 0.475 nan 8.190 nan 0.000 0.424 7 I N 5.444 126.100 120.570 0.144 0.000 2.404 7 I HA 0.569 4.739 4.170 -0.000 0.000 0.293 7 I C -0.334 175.754 176.117 -0.049 0.000 0.992 7 I CA -0.445 60.934 61.300 0.132 0.000 1.149 7 I CB 1.709 39.805 38.000 0.159 0.000 1.315 7 I HN 0.491 nan 8.210 nan 0.000 0.446 8 I N 5.160 125.634 120.570 -0.160 0.000 2.533 8 I HA 0.302 4.471 4.170 -0.000 0.000 0.290 8 I C -0.267 175.505 176.117 -0.575 0.000 1.056 8 I CA -0.768 60.359 61.300 -0.288 0.000 1.057 8 I CB 2.457 40.348 38.000 -0.182 0.000 1.240 8 I HN 0.516 nan 8.210 nan 0.000 0.423 9 Q N 5.244 124.642 119.800 -0.671 0.000 2.398 9 Q HA 0.672 5.012 4.340 -0.000 0.000 0.251 9 Q C -1.137 174.548 176.000 -0.524 0.000 0.999 9 Q CA -0.558 54.713 55.803 -0.888 0.000 0.874 9 Q CB 1.483 29.735 28.738 -0.811 0.000 1.215 9 Q HN 0.803 nan 8.270 nan 0.000 0.470 10 A N 4.963 127.489 122.820 -0.489 0.000 2.287 10 A HA 0.516 4.836 4.320 -0.000 0.000 0.317 10 A C -1.047 176.380 177.584 -0.262 0.000 1.220 10 A CA -0.633 51.245 52.037 -0.265 0.000 0.835 10 A CB 0.707 19.628 19.000 -0.131 0.000 1.180 10 A HN 0.848 nan 8.150 nan 0.000 0.500 11 E N 1.912 122.036 120.200 -0.126 0.000 2.292 11 E HA 0.728 5.077 4.350 -0.000 0.000 0.272 11 E C -1.307 175.386 176.600 0.155 0.000 0.881 11 E CA -0.642 55.723 56.400 -0.059 0.000 0.754 11 E CB 1.714 31.405 29.700 -0.014 0.000 1.201 11 E HN 0.661 nan 8.360 nan 0.000 0.425 12 F N 0.653 120.704 119.950 0.170 0.000 2.650 12 F HA 0.749 5.276 4.527 -0.000 0.000 0.320 12 F C -1.911 174.023 175.800 0.223 0.000 1.091 12 F CA -1.496 56.616 58.000 0.188 0.000 0.962 12 F CB 1.421 40.550 39.000 0.214 0.000 1.363 12 F HN 0.509 nan 8.300 nan 0.000 0.482 13 Y N 2.196 122.771 120.300 0.459 0.000 2.396 13 Y HA 0.676 5.226 4.550 -0.000 0.000 0.332 13 Y C -2.137 173.947 175.900 0.306 0.000 1.034 13 Y CA -1.217 57.074 58.100 0.319 0.000 1.057 13 Y CB 1.846 40.412 38.460 0.177 0.000 1.220 13 Y HN 0.932 nan 8.280 nan 0.000 0.440 14 L N 6.805 127.812 121.223 -0.360 0.000 2.333 14 L HA 0.603 4.943 4.340 -0.000 0.000 0.280 14 L C -1.563 175.191 176.870 -0.194 0.000 1.004 14 L CA -0.337 54.413 54.840 -0.150 0.000 0.820 14 L CB 1.293 43.304 42.059 -0.080 0.000 1.247 14 L HN 0.679 nan 8.230 nan 0.000 0.416 15 N N 5.237 123.963 118.700 0.043 0.000 2.417 15 N HA 0.564 5.303 4.740 -0.000 0.000 0.300 15 N C -2.061 173.493 175.510 0.073 0.000 1.102 15 N CA -1.108 52.009 53.050 0.112 0.000 0.886 15 N CB 1.989 40.594 38.487 0.197 0.000 1.203 15 N HN 0.520 nan 8.380 nan 0.000 0.496 16 P HA 0.185 nan 4.420 nan 0.000 0.261 16 P C -0.301 177.042 177.300 0.072 0.000 1.268 16 P CA 0.233 63.379 63.100 0.077 0.000 0.833 16 P CB 0.587 32.318 31.700 0.051 0.000 1.231 17 D N 1.206 121.643 120.400 0.062 0.000 2.190 17 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 17 D C 0.606 176.929 176.300 0.039 0.000 0.992 17 D CA 1.034 55.074 54.000 0.068 0.000 0.854 17 D CB -0.310 40.545 40.800 0.091 0.000 0.936 17 D HN 0.207 nan 8.370 nan 0.000 0.462 18 Q N -1.155 118.630 119.800 -0.024 0.000 2.479 18 Q HA -0.133 4.207 4.340 -0.000 0.000 0.282 18 Q C -0.827 175.097 176.000 -0.127 0.000 1.279 18 Q CA 0.232 56.022 55.803 -0.022 0.000 0.815 18 Q CB -2.342 26.486 28.738 0.151 0.000 1.204 18 Q HN 0.188 nan 8.270 nan 0.000 0.444 19 S N -0.574 114.967 115.700 -0.266 0.000 2.565 19 S HA 0.862 5.332 4.470 -0.000 0.000 0.290 19 S C 0.371 174.846 174.600 -0.208 0.000 1.150 19 S CA 0.023 58.167 58.200 -0.095 0.000 1.058 19 S CB 1.981 65.232 63.200 0.086 0.000 1.032 19 S HN 0.482 nan 8.310 nan 0.000 0.510 20 G N 0.739 109.505 108.800 -0.056 0.000 2.690 20 G HA2 0.646 4.606 3.960 -0.000 0.000 0.293 20 G HA3 0.646 4.606 3.960 -0.000 0.000 0.293 20 G C -1.887 172.829 174.900 -0.306 0.000 1.399 20 G CA -0.521 44.508 45.100 -0.118 0.000 0.890 20 G HN 0.588 nan 8.290 nan 0.000 0.485 21 E N -0.519 119.316 120.200 -0.609 0.000 2.372 21 E HA 0.603 4.953 4.350 -0.000 0.000 0.279 21 E C -2.238 174.266 176.600 -0.160 0.000 0.946 21 E CA -0.809 55.326 56.400 -0.442 0.000 0.769 21 E CB 2.610 31.849 29.700 -0.768 0.000 1.230 21 E HN 0.333 nan 8.360 nan 0.000 0.442 22 F N 5.275 125.173 119.950 -0.086 0.000 2.579 22 F HA 0.524 5.051 4.527 -0.000 0.000 0.325 22 F C -1.465 174.322 175.800 -0.022 0.000 1.162 22 F CA -0.479 57.508 58.000 -0.022 0.000 0.946 22 F CB 1.232 40.265 39.000 0.054 0.000 1.211 22 F HN 0.536 nan 8.300 nan 0.000 0.447 23 M N 4.554 123.918 119.600 -0.393 0.000 2.569 23 M HA 0.644 5.124 4.480 -0.000 0.000 0.279 23 M C -2.389 173.623 176.300 -0.481 0.000 1.253 23 M CA -0.631 54.476 55.300 -0.322 0.000 0.867 23 M CB 1.757 34.293 32.600 -0.106 0.000 1.727 23 M HN 0.250 nan 8.290 nan 0.000 0.467 24 F N 1.249 120.707 119.950 -0.820 0.000 2.436 24 F HA 0.618 5.145 4.527 -0.000 0.000 0.340 24 F C -0.292 175.322 175.800 -0.310 0.000 1.113 24 F CA -0.287 57.353 58.000 -0.600 0.000 1.022 24 F CB 1.291 39.841 39.000 -0.751 0.000 1.128 24 F HN 0.715 nan 8.300 nan 0.000 0.466 25 D N 3.499 123.832 120.400 -0.111 0.000 2.362 25 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 25 D C -1.710 174.659 176.300 0.115 0.000 1.050 25 D CA -0.301 53.696 54.000 -0.006 0.000 0.839 25 D CB 1.634 42.401 40.800 -0.056 0.000 1.283 25 D HN 0.308 nan 8.370 nan 0.000 0.477 26 F N 3.766 123.710 119.950 -0.009 0.000 2.434 26 F HA 0.228 4.755 4.527 -0.000 0.000 0.355 26 F C -0.297 175.525 175.800 0.037 0.000 1.115 26 F CA -1.046 56.966 58.000 0.020 0.000 1.010 26 F CB 0.452 39.460 39.000 0.014 0.000 1.234 26 F HN 0.267 nan 8.300 nan 0.000 0.439 27 D N 4.907 125.018 120.400 -0.482 0.000 2.704 27 D HA -0.178 4.462 4.640 -0.000 0.000 0.232 27 D C 1.306 177.467 176.300 -0.231 0.000 1.183 27 D CA 1.835 55.571 54.000 -0.439 0.000 0.647 27 D CB -0.931 39.453 40.800 -0.693 0.000 1.013 27 D HN 1.213 nan 8.370 nan 0.000 0.415 28 G N -0.675 108.054 108.800 -0.119 0.000 2.317 28 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.227 28 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.227 28 G C -0.009 174.892 174.900 0.002 0.000 1.042 28 G CA 0.311 45.386 45.100 -0.042 0.000 0.623 28 G HN 0.483 nan 8.290 nan 0.000 0.509 29 D N 0.986 121.386 120.400 0.001 0.000 2.277 29 D HA 0.431 5.071 4.640 -0.000 0.000 0.250 29 D C -0.129 176.217 176.300 0.076 0.000 1.032 29 D CA -0.381 53.642 54.000 0.038 0.000 0.947 29 D CB 1.565 42.408 40.800 0.072 0.000 1.159 29 D HN 0.398 nan 8.370 nan 0.000 0.460 30 E N 1.626 121.871 120.200 0.074 0.000 2.194 30 E HA 0.111 4.461 4.350 -0.000 0.000 0.284 30 E C 0.656 177.333 176.600 0.128 0.000 1.035 30 E CA -0.349 56.099 56.400 0.080 0.000 0.836 30 E CB 0.830 30.574 29.700 0.074 0.000 1.070 30 E HN 0.406 nan 8.360 nan 0.000 0.401 31 I N 4.934 125.558 120.570 0.089 0.000 2.277 31 I HA -0.028 4.142 4.170 -0.000 0.000 0.243 31 I C 0.624 176.980 176.117 0.399 0.000 1.094 31 I CA 0.862 62.223 61.300 0.103 0.000 1.393 31 I CB -0.036 38.044 38.000 0.134 0.000 1.078 31 I HN 0.476 nan 8.210 nan 0.000 0.417 32 F N -0.659 119.393 119.950 0.169 0.000 2.858 32 F HA 0.508 5.035 4.527 -0.000 0.000 0.319 32 F C -0.963 174.898 175.800 0.102 0.000 1.166 32 F CA -1.227 56.819 58.000 0.077 0.000 0.899 32 F CB 0.925 39.719 39.000 -0.343 0.000 1.332 32 F HN -0.034 nan 8.300 nan 0.000 0.461 33 H N -0.387 118.776 119.070 0.154 0.000 3.012 33 H HA 0.740 5.296 4.556 -0.000 0.000 0.367 33 H C -1.975 173.479 175.328 0.211 0.000 1.211 33 H CA -1.035 55.074 56.048 0.101 0.000 1.139 33 H CB 1.215 31.000 29.762 0.039 0.000 1.838 33 H HN 0.725 nan 8.280 nan 0.000 0.550 34 V N 1.389 121.371 119.914 0.113 0.000 2.785 34 V HA 0.091 4.211 4.120 -0.000 0.000 0.300 34 V C 0.626 176.641 176.094 -0.133 0.000 1.062 34 V CA -0.412 61.881 62.300 -0.012 0.000 1.029 34 V CB 1.384 33.285 31.823 0.130 0.000 1.024 34 V HN 0.809 nan 8.190 nan 0.000 0.477 35 D N 3.923 124.230 120.400 -0.154 0.000 2.412 35 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 35 D C 0.778 177.073 176.300 -0.008 0.000 1.093 35 D CA -0.502 53.453 54.000 -0.074 0.000 0.850 35 D CB 1.369 42.110 40.800 -0.098 0.000 1.046 35 D HN 0.374 nan 8.370 nan 0.000 0.507 36 M N 2.555 122.178 119.600 0.038 0.000 2.632 36 M HA -0.044 4.436 4.480 -0.000 0.000 0.256 36 M C 1.386 177.706 176.300 0.034 0.000 1.080 36 M CA 0.435 55.761 55.300 0.044 0.000 1.084 36 M CB -0.781 31.861 32.600 0.071 0.000 1.439 36 M HN 0.430 nan 8.290 nan 0.000 0.509 37 A N 0.222 123.057 122.820 0.025 0.000 1.963 37 A HA 0.030 4.349 4.320 -0.000 0.000 0.211 37 A C 2.158 179.745 177.584 0.005 0.000 1.380 37 A CA 0.547 52.596 52.037 0.021 0.000 0.690 37 A CB -0.203 18.813 19.000 0.027 0.000 1.060 37 A HN 0.282 nan 8.150 nan 0.000 0.498 38 K N -0.826 119.571 120.400 -0.005 0.000 2.365 38 K HA 0.120 4.440 4.320 -0.000 0.000 0.199 38 K C 0.881 177.463 176.600 -0.031 0.000 1.045 38 K CA 1.380 57.657 56.287 -0.017 0.000 0.962 38 K CB -0.207 32.280 32.500 -0.021 0.000 0.759 38 K HN 0.525 nan 8.250 nan 0.000 0.469 39 K N -1.762 118.618 120.400 -0.034 0.000 3.230 39 K HA -0.209 4.111 4.320 -0.000 0.000 0.285 39 K C -0.193 176.362 176.600 -0.074 0.000 1.196 39 K CA 1.741 57.999 56.287 -0.048 0.000 0.838 39 K CB -2.971 29.503 32.500 -0.045 0.000 1.262 39 K HN 0.645 nan 8.250 nan 0.000 0.492 40 E N -0.337 119.812 120.200 -0.085 0.000 2.299 40 E HA 0.767 5.117 4.350 -0.000 0.000 0.265 40 E C 0.156 176.655 176.600 -0.167 0.000 0.911 40 E CA 0.041 56.372 56.400 -0.115 0.000 0.789 40 E CB 1.185 30.828 29.700 -0.094 0.000 1.246 40 E HN 0.796 nan 8.360 nan 0.000 0.427 41 T N 0.662 115.077 114.554 -0.232 0.000 2.919 41 T HA 0.454 4.804 4.350 -0.000 0.000 0.302 41 T C -0.065 174.337 174.700 -0.496 0.000 1.031 41 T CA -0.197 61.664 62.100 -0.398 0.000 1.127 41 T CB 0.657 69.127 68.868 -0.662 0.000 0.952 41 T HN 0.455 nan 8.240 nan 0.000 0.540 42 V N 3.252 122.856 119.914 -0.518 0.000 2.407 42 V HA 0.328 4.447 4.120 -0.000 0.000 0.291 42 V C -0.734 175.270 176.094 -0.150 0.000 1.018 42 V CA -1.169 60.927 62.300 -0.339 0.000 0.842 42 V CB 0.903 32.504 31.823 -0.370 0.000 0.996 42 V HN 0.870 nan 8.190 nan 0.000 0.426 43 W N 3.520 124.916 121.300 0.160 0.000 2.316 43 W HA 0.505 5.165 4.660 -0.000 0.000 0.321 43 W C 1.387 178.059 176.519 0.255 0.000 1.203 43 W CA -0.683 56.815 57.345 0.254 0.000 1.214 43 W CB 0.961 30.542 29.460 0.203 0.000 1.169 43 W HN 0.503 nan 8.180 nan 0.000 0.561 44 R N 1.547 122.414 120.500 0.611 0.000 2.280 44 R HA 0.137 4.477 4.340 -0.000 0.000 0.207 44 R C -0.386 176.048 176.300 0.224 0.000 1.043 44 R CA 1.079 57.408 56.100 0.382 0.000 1.006 44 R CB -0.279 30.252 30.300 0.384 0.000 0.885 44 R HN 0.561 nan 8.270 nan 0.000 0.467 45 L N -0.506 120.815 121.223 0.163 0.000 2.541 45 L HA 0.303 4.643 4.340 -0.000 0.000 0.266 45 L C 1.006 177.686 176.870 -0.316 0.000 0.966 45 L CA -0.047 54.603 54.840 -0.317 0.000 0.871 45 L CB 1.817 43.267 42.059 -1.015 0.000 1.232 45 L HN 0.163 nan 8.230 nan 0.000 0.408 46 E N 1.963 122.076 120.200 -0.145 0.000 2.172 46 E HA -0.350 4.000 4.350 -0.000 0.000 0.213 46 E C 1.837 178.301 176.600 -0.227 0.000 1.051 46 E CA 2.773 59.123 56.400 -0.084 0.000 0.860 46 E CB -0.849 28.813 29.700 -0.063 0.000 0.755 46 E HN 0.846 nan 8.360 nan 0.000 0.462 47 E N -0.164 119.810 120.200 -0.376 0.000 2.086 47 E HA -0.204 4.146 4.350 -0.000 0.000 0.205 47 E C 1.905 178.065 176.600 -0.733 0.000 1.027 47 E CA 1.771 57.907 56.400 -0.440 0.000 0.830 47 E CB -1.178 28.228 29.700 -0.491 0.000 0.751 47 E HN 0.717 nan 8.360 nan 0.000 0.456 48 F N 0.986 120.420 119.950 -0.860 0.000 2.085 48 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 48 F C 2.822 177.744 175.800 -1.462 0.000 1.096 48 F CA 1.193 58.435 58.000 -1.262 0.000 1.227 48 F CB -1.265 37.199 39.000 -0.893 0.000 0.983 48 F HN 0.330 nan 8.300 nan 0.000 0.482 49 G N -1.069 106.931 108.800 -1.334 0.000 2.653 49 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 49 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 49 G C 1.855 176.564 174.900 -0.317 0.000 1.138 49 G CA 0.224 44.662 45.100 -1.105 0.000 0.782 49 G HN 0.119 nan 8.290 nan 0.000 0.535 50 R N -0.497 119.893 120.500 -0.184 0.000 2.237 50 R HA 0.234 4.574 4.340 -0.000 0.000 0.195 50 R C 1.614 178.125 176.300 0.351 0.000 0.956 50 R CA 0.204 56.395 56.100 0.151 0.000 1.029 50 R CB -0.100 30.382 30.300 0.303 0.000 0.972 50 R HN 0.591 nan 8.270 nan 0.000 0.493 51 F N -0.856 118.964 119.950 -0.218 0.000 2.678 51 F HA 0.389 4.916 4.527 -0.000 0.000 0.291 51 F C 1.069 176.760 175.800 -0.181 0.000 1.123 51 F CA -0.399 57.499 58.000 -0.170 0.000 1.395 51 F CB 0.425 39.337 39.000 -0.146 0.000 1.121 51 F HN -0.101 nan 8.300 nan 0.000 0.592 52 A N -0.178 122.581 122.820 -0.101 0.000 2.533 52 A HA 0.787 5.106 4.320 -0.000 0.000 0.293 52 A C -0.869 176.723 177.584 0.014 0.000 1.228 52 A CA -0.517 51.471 52.037 -0.083 0.000 0.689 52 A CB 1.445 20.378 19.000 -0.112 0.000 1.303 52 A HN -0.022 nan 8.150 nan 0.000 0.444 53 S N -1.405 114.413 115.700 0.196 0.000 2.656 53 S HA 0.807 5.277 4.470 -0.000 0.000 0.273 53 S C -1.795 172.920 174.600 0.191 0.000 1.168 53 S CA -0.342 58.054 58.200 0.327 0.000 0.817 53 S CB 1.542 64.823 63.200 0.135 0.000 1.146 53 S HN 1.410 nan 8.310 nan 0.000 0.475 54 F N 1.427 121.259 119.950 -0.197 0.000 2.588 54 F HA 0.452 4.979 4.527 -0.000 0.000 0.314 54 F C 0.899 176.547 175.800 -0.254 0.000 1.134 54 F CA -0.876 56.913 58.000 -0.353 0.000 0.961 54 F CB 1.389 39.890 39.000 -0.830 0.000 1.239 54 F HN 0.612 nan 8.300 nan 0.000 0.448 55 E N 3.893 123.470 120.200 -1.038 0.000 2.219 55 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 55 E C 1.776 177.900 176.600 -0.794 0.000 0.998 55 E CA 1.467 57.387 56.400 -0.801 0.000 0.818 55 E CB -0.265 29.032 29.700 -0.672 0.000 0.741 55 E HN 0.871 nan 8.360 nan 0.000 0.477 56 A N 0.493 122.562 122.820 -1.251 0.000 4.725 56 A HA -0.534 3.786 4.320 -0.000 0.000 0.343 56 A C 1.647 179.017 177.584 -0.357 0.000 1.760 56 A CA 3.012 54.776 52.037 -0.454 0.000 0.747 56 A CB -1.732 17.134 19.000 -0.223 0.000 1.450 56 A HN 0.337 nan 8.150 nan 0.000 0.454 57 Q N -1.155 118.490 119.800 -0.259 0.000 2.266 57 Q HA -0.294 4.046 4.340 -0.000 0.000 0.222 57 Q C 1.953 177.849 176.000 -0.174 0.000 1.078 57 Q CA 4.290 59.984 55.803 -0.183 0.000 0.964 57 Q CB -1.253 27.385 28.738 -0.166 0.000 1.094 57 Q HN 1.511 nan 8.270 nan 0.000 0.465 58 G N -1.465 107.201 108.800 -0.223 0.000 2.598 58 G HA2 0.060 4.020 3.960 -0.000 0.000 0.215 58 G HA3 0.060 4.020 3.960 -0.000 0.000 0.215 58 G C 1.269 176.081 174.900 -0.147 0.000 1.131 58 G CA 0.831 45.835 45.100 -0.159 0.000 0.785 58 G HN 0.557 nan 8.290 nan 0.000 0.539 59 A N 1.054 123.736 122.820 -0.229 0.000 1.877 59 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 59 A C 2.346 179.816 177.584 -0.191 0.000 1.186 59 A CA 1.135 52.938 52.037 -0.391 0.000 0.620 59 A CB -0.445 18.211 19.000 -0.572 0.000 0.822 59 A HN 0.340 nan 8.150 nan 0.000 0.443 60 L N -0.548 120.608 121.223 -0.113 0.000 2.089 60 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 60 L C 2.977 179.843 176.870 -0.006 0.000 1.079 60 L CA 1.258 56.078 54.840 -0.033 0.000 0.758 60 L CB -0.584 41.455 42.059 -0.033 0.000 0.891 60 L HN 0.453 nan 8.230 nan 0.000 0.433 61 A N -0.183 122.624 122.820 -0.020 0.000 2.015 61 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 61 A C 1.963 179.566 177.584 0.032 0.000 1.163 61 A CA 1.857 53.894 52.037 0.000 0.000 0.646 61 A CB -0.534 18.462 19.000 -0.007 0.000 0.806 61 A HN 0.447 nan 8.150 nan 0.000 0.448 62 N N 0.442 119.178 118.700 0.059 0.000 2.062 62 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 62 N C 1.448 177.035 175.510 0.129 0.000 1.042 62 N CA 1.600 54.731 53.050 0.134 0.000 0.845 62 N CB -0.345 38.301 38.487 0.265 0.000 1.024 62 N HN 0.330 nan 8.380 nan 0.000 0.424 63 I N 1.122 121.780 120.570 0.146 0.000 2.315 63 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 63 I C 2.040 178.177 176.117 0.034 0.000 1.125 63 I CA 0.877 62.266 61.300 0.147 0.000 1.392 63 I CB -1.737 36.368 38.000 0.176 0.000 1.065 63 I HN 0.097 nan 8.210 nan 0.000 0.424 64 A N 0.177 123.001 122.820 0.008 0.000 2.014 64 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 64 A C 2.461 180.010 177.584 -0.060 0.000 1.163 64 A CA 1.172 53.179 52.037 -0.050 0.000 0.652 64 A CB -0.573 18.412 19.000 -0.025 0.000 0.808 64 A HN 0.273 nan 8.150 nan 0.000 0.449 65 V N 0.395 120.302 119.914 -0.012 0.000 2.788 65 V HA -0.127 3.993 4.120 -0.000 0.000 0.251 65 V C 1.784 177.873 176.094 -0.009 0.000 1.068 65 V CA 1.683 63.981 62.300 -0.004 0.000 1.090 65 V CB -0.570 31.271 31.823 0.029 0.000 0.710 65 V HN 0.483 nan 8.190 nan 0.000 0.467 66 D N 1.160 121.562 120.400 0.004 0.000 2.117 66 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 66 D C 2.389 178.642 176.300 -0.078 0.000 0.982 66 D CA 1.843 55.864 54.000 0.035 0.000 0.828 66 D CB -0.192 40.698 40.800 0.151 0.000 0.967 66 D HN 0.511 nan 8.370 nan 0.000 0.464 67 K N 1.553 121.756 120.400 -0.328 0.000 2.032 67 K HA -0.051 4.268 4.320 -0.000 0.000 0.209 67 K C 2.274 178.749 176.600 -0.209 0.000 1.048 67 K CA 1.841 57.790 56.287 -0.564 0.000 0.927 67 K CB -1.232 30.837 32.500 -0.718 0.000 0.712 67 K HN 0.222 nan 8.250 nan 0.000 0.441 68 A N 1.645 124.385 122.820 -0.133 0.000 1.865 68 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 68 A C 2.336 179.901 177.584 -0.031 0.000 1.191 68 A CA 2.238 54.238 52.037 -0.062 0.000 0.623 68 A CB -0.773 18.202 19.000 -0.042 0.000 0.826 68 A HN 0.644 nan 8.150 nan 0.000 0.444 69 N N -0.411 118.278 118.700 -0.018 0.000 2.061 69 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 69 N C 1.539 177.060 175.510 0.018 0.000 1.030 69 N CA 1.499 54.552 53.050 0.005 0.000 0.856 69 N CB -0.488 38.011 38.487 0.022 0.000 1.023 69 N HN 0.375 nan 8.380 nan 0.000 0.424 70 L N 1.568 122.814 121.223 0.039 0.000 2.081 70 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 70 L C 1.887 178.787 176.870 0.050 0.000 1.080 70 L CA 1.745 56.631 54.840 0.077 0.000 0.754 70 L CB -0.831 41.330 42.059 0.170 0.000 0.893 70 L HN 0.267 nan 8.230 nan 0.000 0.433 71 E N -0.326 119.892 120.200 0.030 0.000 2.001 71 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 71 E C 2.238 178.838 176.600 0.000 0.000 1.002 71 E CA 1.872 58.287 56.400 0.025 0.000 0.819 71 E CB -0.267 29.443 29.700 0.016 0.000 0.769 71 E HN 0.555 nan 8.360 nan 0.000 0.454 72 I N 0.847 121.413 120.570 -0.007 0.000 2.121 72 I HA -0.399 3.771 4.170 -0.000 0.000 0.243 72 I C 2.667 178.758 176.117 -0.043 0.000 1.047 72 I CA 1.176 62.463 61.300 -0.022 0.000 1.308 72 I CB -0.407 37.584 38.000 -0.015 0.000 1.015 72 I HN 0.310 nan 8.210 nan 0.000 0.410 73 M N 0.092 119.675 119.600 -0.029 0.000 2.065 73 M HA -0.194 4.285 4.480 -0.000 0.000 0.259 73 M C 2.511 178.766 176.300 -0.075 0.000 1.071 73 M CA 2.183 57.459 55.300 -0.040 0.000 1.109 73 M CB -1.726 30.867 32.600 -0.012 0.000 1.313 73 M HN 0.273 nan 8.290 nan 0.000 0.408 74 T N 0.648 115.169 114.554 -0.055 0.000 2.624 74 T HA -0.270 4.080 4.350 -0.000 0.000 0.266 74 T C 1.918 176.455 174.700 -0.272 0.000 1.050 74 T CA 2.236 64.282 62.100 -0.089 0.000 1.163 74 T CB -0.292 68.569 68.868 -0.013 0.000 0.861 74 T HN 0.351 nan 8.240 nan 0.000 0.443 75 K N 0.537 120.758 120.400 -0.298 0.000 1.978 75 K HA -0.116 4.204 4.320 -0.000 0.000 0.214 75 K C 2.543 178.880 176.600 -0.438 0.000 1.049 75 K CA 1.457 57.407 56.287 -0.560 0.000 0.939 75 K CB -0.225 32.121 32.500 -0.256 0.000 0.721 75 K HN 0.115 nan 8.250 nan 0.000 0.441 76 R N 0.518 120.887 120.500 -0.220 0.000 2.198 76 R HA -0.190 4.150 4.340 -0.000 0.000 0.258 76 R C 1.993 178.211 176.300 -0.137 0.000 1.173 76 R CA 2.229 58.243 56.100 -0.143 0.000 0.991 76 R CB -0.337 29.913 30.300 -0.084 0.000 0.879 76 R HN 0.375 nan 8.270 nan 0.000 0.460 77 S N -0.764 114.841 115.700 -0.157 0.000 2.562 77 S HA 0.027 4.497 4.470 -0.000 0.000 0.221 77 S C 0.270 174.801 174.600 -0.115 0.000 0.975 77 S CA 0.459 58.595 58.200 -0.107 0.000 0.918 77 S CB 0.203 63.357 63.200 -0.076 0.000 0.772 77 S HN 0.516 nan 8.310 nan 0.000 0.531 78 N N 0.325 118.885 118.700 -0.232 0.000 2.920 78 N HA -0.182 4.558 4.740 -0.000 0.000 0.247 78 N C -0.572 174.908 175.510 -0.049 0.000 1.123 78 N CA 0.876 53.824 53.050 -0.169 0.000 0.711 78 N CB -2.295 36.199 38.487 0.012 0.000 1.065 78 N HN 0.561 nan 8.380 nan 0.000 0.554 79 Y N -4.061 116.243 120.300 0.007 0.000 4.916 79 Y HA -0.338 4.212 4.550 -0.000 0.000 0.247 79 Y C 1.181 177.084 175.900 0.005 0.000 0.962 79 Y CA 1.271 59.375 58.100 0.007 0.000 1.933 79 Y CB -2.486 35.976 38.460 0.003 0.000 1.451 79 Y HN 0.425 nan 8.280 nan 0.000 0.539 80 T N 2.528 117.122 114.554 0.067 0.000 2.905 80 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 80 T C -0.743 173.983 174.700 0.042 0.000 1.024 80 T CA -0.560 61.571 62.100 0.051 0.000 1.151 80 T CB 1.253 70.136 68.868 0.024 0.000 0.987 80 T HN 0.312 nan 8.240 nan 0.000 0.535 81 P HA 0.435 nan 4.420 nan 0.000 0.333 81 P C -0.564 176.755 177.300 0.032 0.000 1.315 81 P CA -0.821 62.301 63.100 0.037 0.000 0.746 81 P CB 0.648 32.365 31.700 0.028 0.000 1.575 82 I N 0.233 120.825 120.570 0.036 0.000 2.389 82 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 82 I C -0.639 175.512 176.117 0.055 0.000 0.999 82 I CA -0.428 60.898 61.300 0.044 0.000 1.129 82 I CB 1.371 39.401 38.000 0.051 0.000 1.288 82 I HN 0.214 nan 8.210 nan 0.000 0.444 83 T N 7.328 121.914 114.554 0.054 0.000 2.888 83 T HA 0.178 4.527 4.350 -0.000 0.000 0.301 83 T C 0.315 175.074 174.700 0.098 0.000 1.001 83 T CA -0.374 61.764 62.100 0.063 0.000 1.147 83 T CB -0.129 68.769 68.868 0.050 0.000 0.931 83 T HN 0.473 nan 8.240 nan 0.000 0.541 84 N N 2.598 121.372 118.700 0.124 0.000 2.497 84 N HA 0.177 4.917 4.740 -0.000 0.000 0.268 84 N C -0.708 174.911 175.510 0.182 0.000 1.171 84 N CA -0.213 52.959 53.050 0.205 0.000 0.948 84 N CB 1.118 39.740 38.487 0.225 0.000 1.069 84 N HN 0.268 nan 8.380 nan 0.000 0.460 85 V N 4.653 124.687 119.914 0.200 0.000 2.334 85 V HA 0.247 4.366 4.120 -0.000 0.000 0.281 85 V C -1.904 174.235 176.094 0.075 0.000 1.016 85 V CA -1.735 60.631 62.300 0.111 0.000 0.832 85 V CB 1.537 33.402 31.823 0.070 0.000 0.999 85 V HN 0.566 nan 8.190 nan 0.000 0.439 86 P HA 0.155 nan 4.420 nan 0.000 0.264 86 P C -2.592 174.658 177.300 -0.084 0.000 1.193 86 P CA -1.021 62.075 63.100 -0.008 0.000 0.763 86 P CB 0.342 32.055 31.700 0.022 0.000 0.810 87 P HA 0.217 nan 4.420 nan 0.000 0.275 87 P C -0.190 177.040 177.300 -0.116 0.000 1.227 87 P CA 0.002 63.001 63.100 -0.169 0.000 0.781 87 P CB 1.131 32.513 31.700 -0.530 0.000 0.906 88 E N 0.731 120.897 120.200 -0.056 0.000 2.313 88 E HA 0.436 4.786 4.350 -0.000 0.000 0.272 88 E C -0.711 175.834 176.600 -0.091 0.000 1.038 88 E CA -0.891 55.473 56.400 -0.061 0.000 0.863 88 E CB 1.305 30.983 29.700 -0.037 0.000 1.060 88 E HN 0.191 nan 8.360 nan 0.000 0.402 89 V N 2.043 121.901 119.914 -0.094 0.000 2.668 89 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 89 V C -0.609 175.439 176.094 -0.077 0.000 1.071 89 V CA -0.722 61.508 62.300 -0.116 0.000 0.894 89 V CB 2.031 33.758 31.823 -0.160 0.000 1.008 89 V HN 0.879 nan 8.190 nan 0.000 0.425 90 T N 1.444 115.956 114.554 -0.071 0.000 2.916 90 T HA 0.800 5.150 4.350 -0.000 0.000 0.298 90 T C -0.887 173.806 174.700 -0.012 0.000 1.031 90 T CA -0.711 61.376 62.100 -0.022 0.000 0.993 90 T CB 1.764 70.629 68.868 -0.005 0.000 1.045 90 T HN 0.286 nan 8.240 nan 0.000 0.454 91 V N 4.207 124.145 119.914 0.040 0.000 2.713 91 V HA 0.864 4.984 4.120 -0.000 0.000 0.307 91 V C -0.073 176.048 176.094 0.045 0.000 1.052 91 V CA -0.860 61.470 62.300 0.049 0.000 0.967 91 V CB 1.293 33.177 31.823 0.102 0.000 1.019 91 V HN 1.072 nan 8.190 nan 0.000 0.459 92 L N 1.241 122.443 121.223 -0.035 0.000 2.672 92 L HA 0.708 5.048 4.340 -0.000 0.000 0.256 92 L C -0.404 176.398 176.870 -0.113 0.000 0.946 92 L CA -0.749 54.073 54.840 -0.031 0.000 0.889 92 L CB 2.110 44.202 42.059 0.054 0.000 1.441 92 L HN 0.660 nan 8.230 nan 0.000 0.418 93 T N -1.787 112.704 114.554 -0.104 0.000 2.882 93 T HA 0.195 4.544 4.350 -0.000 0.000 0.287 93 T C 0.603 175.320 174.700 0.028 0.000 1.014 93 T CA 0.231 62.283 62.100 -0.080 0.000 1.049 93 T CB 1.455 70.315 68.868 -0.014 0.000 1.001 93 T HN 0.835 nan 8.240 nan 0.000 0.525 94 N N 0.496 119.225 118.700 0.047 0.000 2.331 94 N HA 0.004 4.744 4.740 -0.000 0.000 0.180 94 N C 0.366 175.908 175.510 0.054 0.000 1.019 94 N CA 0.916 54.006 53.050 0.068 0.000 0.881 94 N CB 0.164 38.692 38.487 0.068 0.000 0.972 94 N HN 0.883 nan 8.380 nan 0.000 0.435 95 S N -1.951 113.776 115.700 0.045 0.000 2.643 95 S HA 0.546 5.015 4.470 -0.000 0.000 0.270 95 S C -2.967 171.665 174.600 0.053 0.000 1.166 95 S CA -1.335 56.890 58.200 0.042 0.000 0.815 95 S CB 1.067 64.278 63.200 0.019 0.000 1.139 95 S HN -0.170 nan 8.310 nan 0.000 0.472 96 P HA 0.099 nan 4.420 nan 0.000 0.268 96 P C -0.900 176.429 177.300 0.049 0.000 1.189 96 P CA -0.227 62.917 63.100 0.074 0.000 0.771 96 P CB 0.204 31.939 31.700 0.059 0.000 0.822 97 V N 0.852 120.809 119.914 0.073 0.000 2.322 97 V HA 0.380 4.499 4.120 -0.000 0.000 0.258 97 V C 0.833 176.791 176.094 -0.228 0.000 1.074 97 V CA -0.021 62.246 62.300 -0.054 0.000 0.909 97 V CB -0.405 31.414 31.823 -0.007 0.000 1.090 97 V HN 0.614 nan 8.190 nan 0.000 0.486 98 E N 3.440 123.526 120.200 -0.190 0.000 2.249 98 E HA 0.761 5.110 4.350 -0.000 0.000 0.280 98 E C -0.080 176.371 176.600 -0.249 0.000 1.016 98 E CA -0.185 56.115 56.400 -0.166 0.000 0.830 98 E CB 1.490 31.135 29.700 -0.091 0.000 1.081 98 E HN 1.128 nan 8.360 nan 0.000 0.395 99 L N 0.767 121.867 121.223 -0.206 0.000 2.410 99 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 99 L C 1.919 178.728 176.870 -0.100 0.000 1.152 99 L CA 0.835 55.577 54.840 -0.162 0.000 0.855 99 L CB -0.944 41.108 42.059 -0.013 0.000 1.129 99 L HN 2.335 nan 8.230 nan 0.000 0.463 100 R N -0.112 120.322 120.500 -0.109 0.000 3.908 100 R HA 0.162 4.502 4.340 -0.000 0.000 0.381 100 R C 0.327 176.562 176.300 -0.109 0.000 1.135 100 R CA 2.002 58.051 56.100 -0.085 0.000 0.990 100 R CB -2.805 27.470 30.300 -0.042 0.000 1.557 100 R HN 2.798 nan 8.270 nan 0.000 0.535 101 E N 0.291 120.395 120.200 -0.159 0.000 2.220 101 E HA 0.660 5.010 4.350 -0.000 0.000 0.256 101 E C -2.374 174.089 176.600 -0.229 0.000 0.881 101 E CA -1.666 54.640 56.400 -0.156 0.000 0.766 101 E CB 1.174 30.800 29.700 -0.124 0.000 1.187 101 E HN 0.406 nan 8.360 nan 0.000 0.419 102 P HA -0.068 nan 4.420 nan 0.000 0.267 102 P C -0.419 176.703 177.300 -0.296 0.000 1.158 102 P CA 0.471 63.421 63.100 -0.250 0.000 0.756 102 P CB 0.387 31.997 31.700 -0.150 0.000 0.766 103 N N 0.417 118.881 118.700 -0.394 0.000 3.179 103 N HA 0.441 5.181 4.740 -0.000 0.000 0.250 103 N C -2.002 173.448 175.510 -0.100 0.000 1.507 103 N CA -0.340 52.531 53.050 -0.298 0.000 0.883 103 N CB 1.703 39.904 38.487 -0.477 0.000 1.435 103 N HN -0.005 nan 8.380 nan 0.000 0.532 104 V N 0.970 120.959 119.914 0.125 0.000 2.638 104 V HA 0.659 4.778 4.120 -0.000 0.000 0.306 104 V C 0.146 176.295 176.094 0.092 0.000 1.052 104 V CA -0.903 61.504 62.300 0.179 0.000 0.885 104 V CB 1.245 33.135 31.823 0.112 0.000 0.999 104 V HN 0.626 nan 8.190 nan 0.000 0.424 105 L N 5.932 127.048 121.223 -0.179 0.000 2.255 105 L HA 0.769 5.109 4.340 -0.000 0.000 0.289 105 L C -0.242 176.504 176.870 -0.207 0.000 1.046 105 L CA -0.168 54.375 54.840 -0.496 0.000 0.816 105 L CB 0.225 41.654 42.059 -1.051 0.000 1.197 105 L HN 0.711 nan 8.230 nan 0.000 0.427 106 I N 2.622 123.165 120.570 -0.043 0.000 2.440 106 I HA 0.494 4.664 4.170 -0.000 0.000 0.294 106 I C 0.217 176.416 176.117 0.136 0.000 0.995 106 I CA -0.483 60.846 61.300 0.049 0.000 1.306 106 I CB 1.532 39.570 38.000 0.063 0.000 1.407 106 I HN 0.728 nan 8.210 nan 0.000 0.501 107 c N 7.130 125.806 118.600 0.125 0.000 2.437 107 c HA 0.687 5.257 4.570 -0.000 0.000 0.307 107 c C 0.286 174.301 174.090 -0.126 0.000 1.093 107 c CA -0.460 55.863 56.329 -0.010 0.000 1.463 107 c CB -0.948 41.431 42.510 -0.218 0.000 1.926 107 c HN 0.639 nan 8.230 nan 0.000 0.420 108 F N 6.017 125.868 119.950 -0.165 0.000 2.396 108 F HA 0.808 5.335 4.527 -0.000 0.000 0.343 108 F C -0.160 175.493 175.800 -0.245 0.000 1.104 108 F CA -0.905 56.902 58.000 -0.321 0.000 1.161 108 F CB 0.430 39.243 39.000 -0.310 0.000 1.146 108 F HN 0.505 nan 8.300 nan 0.000 0.522 109 I N 4.068 124.493 120.570 -0.240 0.000 2.468 109 I HA 0.491 4.661 4.170 -0.000 0.000 0.285 109 I C -0.705 175.452 176.117 0.066 0.000 1.039 109 I CA -1.044 60.186 61.300 -0.117 0.000 1.074 109 I CB 0.981 38.883 38.000 -0.163 0.000 1.228 109 I HN 0.775 nan 8.210 nan 0.000 0.436 110 D N 1.710 122.167 120.400 0.095 0.000 2.626 110 D HA 0.679 5.319 4.640 -0.000 0.000 0.278 110 D C 0.014 176.395 176.300 0.136 0.000 1.211 110 D CA 0.018 54.102 54.000 0.140 0.000 0.903 110 D CB 2.089 42.875 40.800 -0.024 0.000 1.408 110 D HN 1.042 nan 8.370 nan 0.000 0.454 111 K N -1.022 119.378 120.400 -0.000 0.000 3.181 111 K HA 0.125 4.445 4.320 -0.000 0.000 0.269 111 K C -0.320 176.293 176.600 0.021 0.000 1.097 111 K CA 1.370 57.634 56.287 -0.040 0.000 0.783 111 K CB -3.038 29.448 32.500 -0.024 0.000 1.267 111 K HN 1.868 nan 8.250 nan 0.000 0.484 112 F N -2.668 117.214 119.950 -0.112 0.000 2.675 112 F HA 0.926 5.453 4.527 -0.000 0.000 0.324 112 F C 0.036 175.806 175.800 -0.051 0.000 1.106 112 F CA -0.715 57.172 58.000 -0.187 0.000 0.970 112 F CB 1.756 40.487 39.000 -0.448 0.000 1.385 112 F HN 0.584 nan 8.300 nan 0.000 0.489 113 T N 1.764 116.414 114.554 0.159 0.000 3.402 113 T HA 0.325 4.675 4.350 -0.000 0.000 0.413 113 T C -3.350 171.511 174.700 0.269 0.000 1.695 113 T CA -0.879 61.315 62.100 0.155 0.000 1.127 113 T CB 1.433 70.385 68.868 0.140 0.000 1.562 113 T HN 0.689 nan 8.240 nan 0.000 0.470 114 P HA 0.304 nan 4.420 nan 0.000 0.272 114 P C -2.550 174.568 177.300 -0.303 0.000 1.230 114 P CA -1.312 61.725 63.100 -0.105 0.000 0.788 114 P CB -0.151 31.520 31.700 -0.049 0.000 0.949 115 P HA 0.050 nan 4.420 nan 0.000 0.235 115 P C -0.720 175.959 177.300 -1.035 0.000 1.720 115 P CA 0.335 62.435 63.100 -1.667 0.000 1.003 115 P CB -0.394 29.731 31.700 -2.626 0.000 1.968 116 V N 1.849 121.477 119.914 -0.477 0.000 2.577 116 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 116 V C -0.201 175.684 176.094 -0.348 0.000 1.052 116 V CA -0.789 61.323 62.300 -0.312 0.000 0.891 116 V CB 2.430 33.932 31.823 -0.535 0.000 1.017 116 V HN 0.154 nan 8.190 nan 0.000 0.436 117 V N 3.151 122.990 119.914 -0.126 0.000 3.049 117 V HA 0.885 5.005 4.120 -0.000 0.000 0.309 117 V C -0.435 175.569 176.094 -0.150 0.000 1.148 117 V CA 0.364 62.537 62.300 -0.211 0.000 0.990 117 V CB 2.606 34.269 31.823 -0.267 0.000 1.039 117 V HN 1.010 nan 8.190 nan 0.000 0.430 118 N N 3.530 122.103 118.700 -0.211 0.000 2.443 118 N HA 0.717 5.457 4.740 -0.000 0.000 0.269 118 N C -1.074 174.295 175.510 -0.235 0.000 0.985 118 N CA -0.144 52.806 53.050 -0.166 0.000 0.921 118 N CB 1.766 40.169 38.487 -0.140 0.000 1.195 118 N HN 0.838 nan 8.380 nan 0.000 0.492 119 V N 1.021 120.772 119.914 -0.271 0.000 2.769 119 V HA 0.870 4.989 4.120 -0.000 0.000 0.312 119 V C 0.244 176.150 176.094 -0.314 0.000 1.058 119 V CA -0.314 61.708 62.300 -0.464 0.000 0.952 119 V CB 1.905 33.111 31.823 -1.028 0.000 1.019 119 V HN 0.921 nan 8.190 nan 0.000 0.445 120 T N 0.703 115.035 114.554 -0.371 0.000 2.853 120 T HA 0.509 4.859 4.350 -0.000 0.000 0.311 120 T C -1.523 173.002 174.700 -0.291 0.000 1.307 120 T CA -0.628 61.356 62.100 -0.193 0.000 1.019 120 T CB 1.512 70.313 68.868 -0.111 0.000 1.264 120 T HN 0.569 nan 8.240 nan 0.000 0.497 121 W N 0.749 122.026 121.300 -0.038 0.000 2.706 121 W HA 0.787 5.447 4.660 -0.000 0.000 0.346 121 W C -1.036 175.455 176.519 -0.047 0.000 1.071 121 W CA -0.910 56.417 57.345 -0.030 0.000 1.206 121 W CB 1.485 30.943 29.460 -0.004 0.000 1.413 121 W HN 0.357 nan 8.180 nan 0.000 0.542 122 L N 2.815 124.191 121.223 0.255 0.000 2.439 122 L HA 0.648 4.988 4.340 -0.000 0.000 0.270 122 L C 0.081 176.929 176.870 -0.037 0.000 0.972 122 L CA -1.043 53.848 54.840 0.085 0.000 0.836 122 L CB 1.407 43.498 42.059 0.054 0.000 1.255 122 L HN 0.504 nan 8.230 nan 0.000 0.404 123 R N 2.253 122.652 120.500 -0.169 0.000 2.278 123 R HA 0.431 4.771 4.340 -0.000 0.000 0.322 123 R C 0.321 176.541 176.300 -0.134 0.000 1.058 123 R CA -0.532 55.330 56.100 -0.397 0.000 0.991 123 R CB -0.150 29.888 30.300 -0.437 0.000 1.140 123 R HN 0.779 nan 8.270 nan 0.000 0.518 124 N N 1.249 119.936 118.700 -0.022 0.000 2.816 124 N HA -0.200 4.540 4.740 -0.000 0.000 0.247 124 N C 1.102 176.631 175.510 0.031 0.000 1.100 124 N CA 1.972 55.052 53.050 0.050 0.000 0.687 124 N CB -1.483 37.028 38.487 0.040 0.000 1.003 124 N HN 1.787 nan 8.380 nan 0.000 0.554 125 G N -2.301 106.514 108.800 0.026 0.000 2.336 125 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.233 125 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.233 125 G C 0.293 175.192 174.900 -0.002 0.000 1.053 125 G CA 1.485 46.589 45.100 0.006 0.000 0.625 125 G HN 1.077 nan 8.290 nan 0.000 0.511 126 K N 1.426 121.824 120.400 -0.003 0.000 2.154 126 K HA 0.743 5.063 4.320 -0.000 0.000 0.264 126 K C -2.407 174.194 176.600 0.001 0.000 1.008 126 K CA -0.903 55.383 56.287 -0.003 0.000 0.937 126 K CB -0.064 32.434 32.500 -0.004 0.000 1.002 126 K HN 0.301 nan 8.250 nan 0.000 0.469 127 P HA 0.314 nan 4.420 nan 0.000 0.276 127 P C -0.902 176.419 177.300 0.035 0.000 1.230 127 P CA -0.445 62.672 63.100 0.030 0.000 0.776 127 P CB 1.026 32.741 31.700 0.025 0.000 0.888 128 V N 0.240 120.194 119.914 0.067 0.000 2.789 128 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 128 V C -0.000 176.157 176.094 0.105 0.000 1.073 128 V CA -0.637 61.695 62.300 0.054 0.000 0.921 128 V CB 1.828 33.653 31.823 0.004 0.000 1.009 128 V HN 0.603 nan 8.190 nan 0.000 0.426 129 T N -1.549 113.051 114.554 0.077 0.000 4.143 129 T HA 0.203 4.553 4.350 -0.000 0.000 0.306 129 T C 0.017 174.759 174.700 0.070 0.000 0.925 129 T CA 0.042 62.202 62.100 0.100 0.000 1.014 129 T CB -0.123 68.812 68.868 0.112 0.000 1.115 129 T HN 0.781 nan 8.240 nan 0.000 0.464 130 T N 1.340 115.920 114.554 0.044 0.000 2.749 130 T HA 0.552 4.901 4.350 -0.000 0.000 0.287 130 T C 1.393 176.109 174.700 0.027 0.000 0.970 130 T CA 1.183 63.304 62.100 0.034 0.000 0.980 130 T CB 0.406 69.289 68.868 0.025 0.000 0.924 130 T HN 0.928 nan 8.240 nan 0.000 0.456 131 G N 3.295 112.114 108.800 0.032 0.000 2.284 131 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.247 131 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.247 131 G C 0.566 175.490 174.900 0.039 0.000 1.012 131 G CA 0.290 45.405 45.100 0.026 0.000 0.618 131 G HN 1.584 nan 8.290 nan 0.000 0.521 132 V N 0.330 120.277 119.914 0.054 0.000 3.549 132 V HA 0.521 4.641 4.120 -0.000 0.000 0.300 132 V C 0.610 176.789 176.094 0.141 0.000 1.154 132 V CA 1.180 63.542 62.300 0.105 0.000 1.268 132 V CB 1.143 33.075 31.823 0.182 0.000 1.054 132 V HN 2.168 nan 8.190 nan 0.000 0.501 133 S N 1.199 117.030 115.700 0.218 0.000 2.880 133 S HA 0.874 5.344 4.470 -0.000 0.000 0.308 133 S C -0.904 173.804 174.600 0.180 0.000 1.195 133 S CA -0.315 57.989 58.200 0.173 0.000 0.866 133 S CB 1.951 65.213 63.200 0.103 0.000 1.254 133 S HN 1.794 nan 8.310 nan 0.000 0.571 134 E N -1.454 118.807 120.200 0.103 0.000 2.857 134 E HA 0.509 4.859 4.350 -0.000 0.000 0.309 134 E C -0.703 175.874 176.600 -0.039 0.000 1.113 134 E CA -0.582 55.757 56.400 -0.102 0.000 0.906 134 E CB 0.017 29.349 29.700 -0.614 0.000 1.191 134 E HN 0.963 nan 8.360 nan 0.000 0.449 135 T N 0.978 115.567 114.554 0.058 0.000 2.904 135 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 135 T C 1.010 175.653 174.700 -0.095 0.000 1.018 135 T CA -0.176 61.947 62.100 0.038 0.000 1.075 135 T CB 0.520 69.507 68.868 0.198 0.000 0.986 135 T HN 0.966 nan 8.240 nan 0.000 0.523 136 V N -0.273 119.514 119.914 -0.210 0.000 4.031 136 V HA 0.552 4.671 4.120 -0.000 0.000 0.263 136 V C 0.139 176.124 176.094 -0.182 0.000 0.872 136 V CA -0.358 61.721 62.300 -0.368 0.000 0.854 136 V CB -0.345 31.233 31.823 -0.409 0.000 1.183 136 V HN 0.652 nan 8.190 nan 0.000 0.390 137 F N 1.457 121.527 119.950 0.199 0.000 2.350 137 F HA 0.565 5.092 4.527 -0.000 0.000 0.365 137 F C 0.247 176.250 175.800 0.340 0.000 1.122 137 F CA -0.590 57.602 58.000 0.319 0.000 1.139 137 F CB 0.661 39.891 39.000 0.384 0.000 1.220 137 F HN 0.282 nan 8.300 nan 0.000 0.499 138 L N 5.902 127.389 121.223 0.438 0.000 2.417 138 L HA 0.324 4.664 4.340 -0.000 0.000 0.268 138 L C -1.940 175.017 176.870 0.145 0.000 1.158 138 L CA -1.902 53.097 54.840 0.264 0.000 0.819 138 L CB 0.473 42.682 42.059 0.251 0.000 1.112 138 L HN 0.306 nan 8.230 nan 0.000 0.458 139 P HA 0.377 nan 4.420 nan 0.000 0.278 139 P C -1.286 175.894 177.300 -0.201 0.000 1.266 139 P CA -0.700 62.286 63.100 -0.189 0.000 0.807 139 P CB 1.286 32.907 31.700 -0.130 0.000 1.094 140 R N -1.154 119.168 120.500 -0.296 0.000 2.584 140 R HA 0.384 4.724 4.340 -0.000 0.000 0.276 140 R C 1.321 177.432 176.300 -0.315 0.000 1.046 140 R CA -0.453 55.493 56.100 -0.256 0.000 0.906 140 R CB 1.016 31.157 30.300 -0.265 0.000 1.215 140 R HN 0.426 nan 8.270 nan 0.000 0.449 141 E N 1.507 121.534 120.200 -0.288 0.000 2.233 141 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 141 E C 0.878 177.094 176.600 -0.641 0.000 1.004 141 E CA 2.202 58.369 56.400 -0.387 0.000 0.819 141 E CB -0.665 28.888 29.700 -0.246 0.000 0.738 141 E HN 0.758 nan 8.360 nan 0.000 0.478 142 D N -2.118 118.007 120.400 -0.458 0.000 2.363 142 D HA -0.099 4.541 4.640 -0.000 0.000 0.220 142 D C 0.422 176.495 176.300 -0.378 0.000 0.994 142 D CA 0.684 54.451 54.000 -0.389 0.000 0.890 142 D CB -0.121 40.551 40.800 -0.214 0.000 0.906 142 D HN 0.602 nan 8.370 nan 0.000 0.530 143 H N -1.587 117.334 119.070 -0.248 0.000 3.433 143 H HA -0.130 4.426 4.556 -0.000 0.000 0.197 143 H C 0.475 175.486 175.328 -0.529 0.000 1.059 143 H CA 0.675 56.514 56.048 -0.348 0.000 1.185 143 H CB -1.905 27.724 29.762 -0.221 0.000 1.106 143 H HN 0.275 nan 8.280 nan 0.000 0.329 144 L N -0.856 120.137 121.223 -0.385 0.000 2.895 144 L HA 0.444 4.784 4.340 -0.000 0.000 0.168 144 L C 0.749 177.108 176.870 -0.852 0.000 1.252 144 L CA -0.050 54.541 54.840 -0.415 0.000 1.305 144 L CB 0.159 42.065 42.059 -0.256 0.000 2.208 144 L HN -0.127 nan 8.230 nan 0.000 0.503 145 F N -1.693 117.839 119.950 -0.697 0.000 2.692 145 F HA 0.614 5.141 4.527 -0.000 0.000 0.320 145 F C -0.238 175.140 175.800 -0.703 0.000 1.123 145 F CA -0.803 56.767 58.000 -0.718 0.000 0.961 145 F CB 1.564 39.989 39.000 -0.957 0.000 1.383 145 F HN 0.143 nan 8.300 nan 0.000 0.483 146 R N 0.457 120.931 120.500 -0.043 0.000 2.799 146 R HA 0.763 5.103 4.340 -0.000 0.000 0.270 146 R C -1.656 174.868 176.300 0.373 0.000 1.010 146 R CA -1.316 54.865 56.100 0.134 0.000 0.916 146 R CB 3.119 33.474 30.300 0.093 0.000 1.228 146 R HN 0.624 nan 8.270 nan 0.000 0.469 147 K N 1.391 121.941 120.400 0.250 0.000 2.589 147 K HA 0.362 4.682 4.320 -0.000 0.000 0.265 147 K C -1.891 174.726 176.600 0.029 0.000 0.935 147 K CA -0.543 55.940 56.287 0.327 0.000 0.850 147 K CB 1.198 34.004 32.500 0.510 0.000 1.372 147 K HN 0.295 nan 8.250 nan 0.000 0.420 148 F N 1.942 121.962 119.950 0.117 0.000 2.495 148 F HA 0.469 4.996 4.527 -0.000 0.000 0.327 148 F C -0.047 175.633 175.800 -0.199 0.000 1.103 148 F CA -0.527 57.441 58.000 -0.053 0.000 0.949 148 F CB 1.609 40.577 39.000 -0.054 0.000 1.142 148 F HN 0.462 nan 8.300 nan 0.000 0.457 149 H N 0.800 119.730 119.070 -0.233 0.000 2.690 149 H HA 0.601 5.157 4.556 -0.000 0.000 0.368 149 H C -1.528 173.670 175.328 -0.216 0.000 1.150 149 H CA -0.952 55.075 56.048 -0.035 0.000 1.174 149 H CB 1.671 31.494 29.762 0.102 0.000 1.684 149 H HN 0.471 nan 8.280 nan 0.000 0.538 150 Y N 0.483 121.046 120.300 0.437 0.000 2.406 150 Y HA 0.588 5.137 4.550 -0.000 0.000 0.340 150 Y C -0.436 175.436 175.900 -0.048 0.000 0.975 150 Y CA -1.009 57.208 58.100 0.195 0.000 1.056 150 Y CB 1.514 40.033 38.460 0.098 0.000 1.210 150 Y HN 0.547 nan 8.280 nan 0.000 0.448 151 L N 3.687 124.731 121.223 -0.298 0.000 2.492 151 L HA 0.681 5.021 4.340 -0.000 0.000 0.258 151 L C -2.988 173.726 176.870 -0.261 0.000 1.028 151 L CA -2.106 52.352 54.840 -0.637 0.000 0.900 151 L CB 0.780 41.732 42.059 -1.845 0.000 1.191 151 L HN 0.355 nan 8.230 nan 0.000 0.459 152 P HA 0.616 nan 4.420 nan 0.000 0.271 152 P C -1.036 176.402 177.300 0.229 0.000 1.218 152 P CA 0.118 63.277 63.100 0.098 0.000 0.780 152 P CB 1.140 32.856 31.700 0.027 0.000 0.901 153 F N 0.334 120.228 119.950 -0.092 0.000 2.703 153 F HA 0.449 4.976 4.527 -0.000 0.000 0.308 153 F C -2.207 173.576 175.800 -0.028 0.000 1.126 153 F CA -1.980 56.009 58.000 -0.020 0.000 0.959 153 F CB 0.239 39.277 39.000 0.064 0.000 1.297 153 F HN 0.063 nan 8.300 nan 0.000 0.441 154 L N 5.870 126.966 121.223 -0.212 0.000 2.295 154 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 154 L C -2.058 174.641 176.870 -0.284 0.000 1.079 154 L CA -2.225 52.443 54.840 -0.287 0.000 0.830 154 L CB 0.029 42.038 42.059 -0.084 0.000 1.200 154 L HN 0.482 nan 8.230 nan 0.000 0.438 155 P HA -0.105 nan 4.420 nan 0.000 0.260 155 P C 0.548 177.838 177.300 -0.017 0.000 1.147 155 P CA 0.602 63.519 63.100 -0.305 0.000 0.758 155 P CB 0.410 31.876 31.700 -0.390 0.000 0.744 156 S N 2.751 118.556 115.700 0.175 0.000 2.665 156 S HA -0.221 4.249 4.470 -0.000 0.000 0.631 156 S C 1.157 175.880 174.600 0.203 0.000 3.286 156 S CA 3.385 61.715 58.200 0.216 0.000 3.611 156 S CB -1.480 61.861 63.200 0.236 0.000 0.330 156 S HN 1.282 nan 8.310 nan 0.000 1.726 157 T N -2.098 112.577 114.554 0.202 0.000 12.581 157 T HA 0.401 4.751 4.350 -0.000 0.000 0.385 157 T C 0.910 175.695 174.700 0.141 0.000 1.662 157 T CA 1.591 63.784 62.100 0.154 0.000 2.754 157 T CB -2.033 66.922 68.868 0.145 0.000 2.381 157 T HN 2.122 nan 8.240 nan 0.000 0.177 158 E N 0.889 121.176 120.200 0.145 0.000 2.703 158 E HA 0.454 4.804 4.350 -0.000 0.000 0.214 158 E C -0.059 176.630 176.600 0.149 0.000 0.944 158 E CA 0.779 57.246 56.400 0.113 0.000 1.299 158 E CB 0.067 29.820 29.700 0.087 0.000 1.189 158 E HN 0.789 nan 8.360 nan 0.000 0.597 159 D N -0.500 120.038 120.400 0.231 0.000 2.474 159 D HA 0.360 5.000 4.640 -0.000 0.000 0.232 159 D C 0.269 176.785 176.300 0.361 0.000 1.177 159 D CA 1.343 55.555 54.000 0.352 0.000 0.876 159 D CB 1.263 42.462 40.800 0.664 0.000 1.208 159 D HN 0.811 nan 8.370 nan 0.000 0.464 160 V N 1.506 121.683 119.914 0.437 0.000 2.462 160 V HA 0.328 4.448 4.120 -0.000 0.000 0.288 160 V C -1.278 175.205 176.094 0.648 0.000 1.020 160 V CA -0.979 61.600 62.300 0.465 0.000 0.857 160 V CB 0.585 32.687 31.823 0.465 0.000 1.013 160 V HN 0.295 nan 8.190 nan 0.000 0.431 161 Y N 2.785 123.298 120.300 0.355 0.000 2.334 161 Y HA 0.727 5.277 4.550 -0.000 0.000 0.328 161 Y C 0.339 176.514 175.900 0.459 0.000 1.130 161 Y CA -1.558 56.760 58.100 0.364 0.000 1.163 161 Y CB 1.429 40.056 38.460 0.278 0.000 1.207 161 Y HN 0.684 nan 8.280 nan 0.000 0.471 162 D N 0.603 121.271 120.400 0.447 0.000 2.423 162 D HA 0.335 4.975 4.640 -0.000 0.000 0.235 162 D C -1.144 175.203 176.300 0.077 0.000 1.011 162 D CA -0.305 53.836 54.000 0.235 0.000 0.963 162 D CB 2.928 43.754 40.800 0.043 0.000 1.349 162 D HN 0.558 nan 8.370 nan 0.000 0.508 163 c N 1.460 119.963 118.600 -0.161 0.000 2.653 163 c HA 0.569 5.139 4.570 -0.000 0.000 0.291 163 c C 0.346 174.185 174.090 -0.417 0.000 1.064 163 c CA -0.352 55.633 56.329 -0.574 0.000 1.469 163 c CB -1.219 40.807 42.510 -0.806 0.000 1.861 163 c HN 0.694 nan 8.230 nan 0.000 0.434 164 R N 3.433 123.719 120.500 -0.355 0.000 2.370 164 R HA 0.598 4.938 4.340 -0.000 0.000 0.309 164 R C -0.724 175.383 176.300 -0.321 0.000 1.059 164 R CA 0.203 56.142 56.100 -0.268 0.000 0.981 164 R CB 0.119 30.305 30.300 -0.190 0.000 0.972 164 R HN 0.818 nan 8.270 nan 0.000 0.437 165 V N 3.838 123.586 119.914 -0.276 0.000 2.443 165 V HA 0.325 4.445 4.120 -0.000 0.000 0.293 165 V C -0.285 175.677 176.094 -0.221 0.000 1.021 165 V CA -0.873 61.251 62.300 -0.294 0.000 0.848 165 V CB 1.577 33.203 31.823 -0.328 0.000 0.998 165 V HN 0.954 nan 8.190 nan 0.000 0.424 166 E N 2.970 123.042 120.200 -0.213 0.000 2.175 166 E HA 0.644 4.994 4.350 -0.000 0.000 0.278 166 E C -1.197 175.281 176.600 -0.203 0.000 0.969 166 E CA -0.593 55.707 56.400 -0.167 0.000 0.796 166 E CB 1.996 31.610 29.700 -0.143 0.000 1.104 166 E HN 0.773 nan 8.360 nan 0.000 0.395 167 H N 1.326 120.229 119.070 -0.279 0.000 3.038 167 H HA 0.153 4.709 4.556 -0.000 0.000 0.362 167 H C -0.670 174.574 175.328 -0.141 0.000 1.167 167 H CA -0.725 55.105 56.048 -0.363 0.000 1.197 167 H CB 0.693 30.241 29.762 -0.357 0.000 1.840 167 H HN 0.549 nan 8.280 nan 0.000 0.540 168 W N 3.304 124.264 121.300 -0.567 0.000 3.223 168 W HA 0.144 4.804 4.660 -0.000 0.000 0.249 168 W C 1.061 177.530 176.519 -0.083 0.000 1.331 168 W CA 1.070 58.242 57.345 -0.290 0.000 1.522 168 W CB -0.881 28.385 29.460 -0.323 0.000 1.098 168 W HN 0.772 nan 8.180 nan 0.000 0.729 169 G N -0.713 108.257 108.800 0.284 0.000 2.759 169 G HA2 0.174 4.134 3.960 -0.000 0.000 0.208 169 G HA3 0.174 4.134 3.960 -0.000 0.000 0.208 169 G C 0.489 175.474 174.900 0.141 0.000 1.076 169 G CA -0.268 44.987 45.100 0.259 0.000 0.789 169 G HN -0.059 nan 8.290 nan 0.000 0.546 170 L N 0.871 122.165 121.223 0.119 0.000 2.439 170 L HA 0.324 4.664 4.340 -0.000 0.000 0.261 170 L C 0.644 177.541 176.870 0.044 0.000 1.153 170 L CA -0.642 54.228 54.840 0.050 0.000 0.808 170 L CB 0.869 42.937 42.059 0.014 0.000 1.126 170 L HN -0.013 nan 8.230 nan 0.000 0.460 171 D N 0.547 120.960 120.400 0.021 0.000 2.202 171 D HA 0.019 4.659 4.640 -0.000 0.000 0.214 171 D C 0.777 177.082 176.300 0.008 0.000 0.967 171 D CA 1.202 55.211 54.000 0.016 0.000 0.871 171 D CB 0.507 41.311 40.800 0.006 0.000 1.020 171 D HN 0.693 nan 8.370 nan 0.000 0.474 172 E N 1.150 121.347 120.200 -0.004 0.000 2.339 172 E HA 0.520 4.870 4.350 -0.000 0.000 0.262 172 E C -2.733 173.851 176.600 -0.027 0.000 0.934 172 E CA -1.820 54.572 56.400 -0.014 0.000 0.802 172 E CB 0.401 30.090 29.700 -0.018 0.000 1.275 172 E HN -0.178 nan 8.360 nan 0.000 0.427 173 P HA 0.195 nan 4.420 nan 0.000 0.264 173 P C -0.576 176.678 177.300 -0.076 0.000 1.229 173 P CA -0.395 62.667 63.100 -0.062 0.000 0.780 173 P CB 0.187 31.850 31.700 -0.062 0.000 0.808 174 L N 5.375 126.544 121.223 -0.091 0.000 2.513 174 L HA 0.084 4.423 4.340 -0.000 0.000 0.272 174 L C -0.524 176.276 176.870 -0.116 0.000 1.187 174 L CA 0.746 55.527 54.840 -0.098 0.000 0.895 174 L CB -0.273 41.719 42.059 -0.113 0.000 1.147 174 L HN 0.282 nan 8.230 nan 0.000 0.483 175 L N 5.103 126.269 121.223 -0.095 0.000 2.341 175 L HA 0.483 4.823 4.340 -0.000 0.000 0.278 175 L C -0.412 176.420 176.870 -0.063 0.000 1.005 175 L CA -0.967 53.814 54.840 -0.097 0.000 0.818 175 L CB 1.783 43.783 42.059 -0.098 0.000 1.259 175 L HN 0.529 nan 8.230 nan 0.000 0.418 176 K N 1.647 122.017 120.400 -0.050 0.000 2.259 176 K HA 0.511 4.831 4.320 -0.000 0.000 0.249 176 K C -1.222 175.468 176.600 0.149 0.000 0.942 176 K CA -0.515 55.789 56.287 0.028 0.000 0.816 176 K CB 1.528 34.022 32.500 -0.010 0.000 1.155 176 K HN 0.475 nan 8.250 nan 0.000 0.428 177 H N 0.389 119.518 119.070 0.098 0.000 2.771 177 H HA 0.584 5.140 4.556 -0.000 0.000 0.367 177 H C -1.549 173.943 175.328 0.273 0.000 1.172 177 H CA -1.063 55.083 56.048 0.162 0.000 1.186 177 H CB 1.453 31.273 29.762 0.097 0.000 1.790 177 H HN 0.669 nan 8.280 nan 0.000 0.556 178 W N 2.560 123.872 121.300 0.019 0.000 3.698 178 W HA 0.374 5.034 4.660 -0.000 0.000 0.315 178 W C -1.573 174.838 176.519 -0.181 0.000 1.129 178 W CA 0.077 57.370 57.345 -0.086 0.000 1.299 178 W CB -0.037 29.411 29.460 -0.021 0.000 1.181 178 W HN 0.766 nan 8.180 nan 0.000 0.423 179 E N 3.673 123.404 120.200 -0.781 0.000 2.469 179 E HA 0.530 4.880 4.350 -0.000 0.000 0.246 179 E C -0.762 175.124 176.600 -1.190 0.000 0.969 179 E CA -0.178 55.828 56.400 -0.658 0.000 0.881 179 E CB 1.165 30.609 29.700 -0.427 0.000 1.320 179 E HN 0.774 nan 8.360 nan 0.000 0.421 180 F N -0.318 119.148 119.950 -0.807 0.000 2.243 180 F HA 0.310 4.837 4.527 -0.000 0.000 0.287 180 F C 1.135 176.683 175.800 -0.421 0.000 1.067 180 F CA 1.127 58.730 58.000 -0.663 0.000 1.304 180 F CB 0.245 39.096 39.000 -0.250 0.000 1.087 180 F HN 0.697 nan 8.300 nan 0.000 0.513 181 D N 0.000 120.107 120.400 -0.488 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 53.703 54.000 -0.495 0.000 0.868 181 D CB 0.000 40.524 40.800 -0.460 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683