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 3e3q_1_U DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.836 174.900 -0.107 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 P HA 0.382 nan 4.420 nan 0.000 0.274 2 P C -0.942 176.208 177.300 -0.250 0.000 1.231 2 P CA -0.023 63.033 63.100 -0.072 0.000 0.790 2 P CB 1.173 32.862 31.700 -0.018 0.000 0.951 3 H N -0.677 118.408 119.070 0.026 0.000 2.907 3 H HA 0.559 5.115 4.556 -0.000 0.000 0.361 3 H C -0.143 175.221 175.328 0.061 0.000 1.194 3 H CA -0.536 55.526 56.048 0.023 0.000 1.152 3 H CB 2.367 32.120 29.762 -0.014 0.000 1.867 3 H HN 0.574 nan 8.280 nan 0.000 0.561 4 S N 0.670 116.494 115.700 0.207 0.000 2.570 4 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 4 S C -0.920 173.792 174.600 0.187 0.000 1.149 4 S CA -0.955 57.355 58.200 0.184 0.000 0.837 4 S CB 2.726 66.013 63.200 0.145 0.000 1.124 4 S HN 0.615 nan 8.310 nan 0.000 0.465 5 M N 1.512 121.245 119.600 0.222 0.000 2.457 5 M HA 0.807 5.287 4.480 -0.000 0.000 0.300 5 M C -1.559 174.892 176.300 0.253 0.000 1.141 5 M CA -0.374 55.078 55.300 0.255 0.000 0.901 5 M CB 1.994 34.811 32.600 0.362 0.000 1.687 5 M HN 0.890 nan 8.290 nan 0.000 0.449 6 R N 2.301 122.921 120.500 0.199 0.000 2.566 6 R HA 0.560 4.900 4.340 -0.000 0.000 0.271 6 R C -2.509 173.774 176.300 -0.029 0.000 1.071 6 R CA -0.409 55.749 56.100 0.098 0.000 0.915 6 R CB 1.508 31.855 30.300 0.079 0.000 1.228 6 R HN 0.688 nan 8.270 nan 0.000 0.449 7 Y N 2.604 122.697 120.300 -0.345 0.000 2.409 7 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 7 Y C -0.919 174.688 175.900 -0.488 0.000 0.973 7 Y CA -0.451 57.411 58.100 -0.395 0.000 1.064 7 Y CB 2.056 40.048 38.460 -0.781 0.000 1.207 7 Y HN 0.476 nan 8.280 nan 0.000 0.452 8 Y N 1.692 122.004 120.300 0.021 0.000 2.332 8 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 8 Y C -0.459 175.439 175.900 -0.003 0.000 0.978 8 Y CA -1.013 57.101 58.100 0.023 0.000 1.205 8 Y CB 1.347 39.847 38.460 0.066 0.000 1.131 8 Y HN 0.485 nan 8.280 nan 0.000 0.462 9 E N 2.406 122.694 120.200 0.147 0.000 2.175 9 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 9 E C -0.725 175.820 176.600 -0.091 0.000 0.969 9 E CA -0.817 55.596 56.400 0.021 0.000 0.796 9 E CB 1.706 31.634 29.700 0.380 0.000 1.104 9 E HN 0.541 nan 8.360 nan 0.000 0.395 10 T N -1.030 113.309 114.554 -0.359 0.000 2.928 10 T HA 0.678 5.027 4.350 -0.000 0.000 0.296 10 T C -0.694 173.757 174.700 -0.416 0.000 1.000 10 T CA -0.973 60.949 62.100 -0.297 0.000 0.989 10 T CB 1.609 70.412 68.868 -0.109 0.000 1.005 10 T HN 0.435 nan 8.240 nan 0.000 0.442 11 A N 2.571 125.158 122.820 -0.389 0.000 2.331 11 A HA 0.786 5.106 4.320 -0.000 0.000 0.320 11 A C -0.036 177.552 177.584 0.007 0.000 1.138 11 A CA -0.820 51.118 52.037 -0.165 0.000 0.790 11 A CB 1.171 20.098 19.000 -0.123 0.000 1.206 11 A HN 0.859 nan 8.150 nan 0.000 0.470 12 T N 2.217 116.790 114.554 0.032 0.000 2.890 12 T HA 0.515 4.865 4.350 -0.000 0.000 0.295 12 T C -0.055 174.683 174.700 0.063 0.000 0.993 12 T CA -0.331 61.797 62.100 0.047 0.000 0.979 12 T CB 1.006 69.879 68.868 0.009 0.000 0.967 12 T HN 0.922 nan 8.240 nan 0.000 0.441 13 S N 4.175 119.929 115.700 0.090 0.000 2.525 13 S HA 0.767 5.237 4.470 -0.000 0.000 0.290 13 S C -0.368 174.263 174.600 0.051 0.000 1.152 13 S CA -1.053 57.197 58.200 0.084 0.000 1.072 13 S CB 1.383 64.654 63.200 0.120 0.000 1.027 13 S HN 0.622 nan 8.310 nan 0.000 0.500 14 R N 1.001 121.521 120.500 0.033 0.000 2.575 14 R HA 0.417 4.757 4.340 -0.000 0.000 0.293 14 R C -1.097 175.209 176.300 0.010 0.000 0.983 14 R CA -1.073 55.031 56.100 0.007 0.000 0.887 14 R CB 1.282 31.579 30.300 -0.005 0.000 1.184 14 R HN 0.686 nan 8.270 nan 0.000 0.445 15 R N 1.348 121.848 120.500 -0.000 0.000 4.098 15 R HA -0.153 4.187 4.340 -0.000 0.000 0.151 15 R C 1.002 177.308 176.300 0.010 0.000 0.451 15 R CA 1.040 57.143 56.100 0.005 0.000 0.858 15 R CB -1.420 28.875 30.300 -0.008 0.000 1.051 15 R HN 1.045 nan 8.270 nan 0.000 0.263 16 G N 2.327 111.138 108.800 0.018 0.000 2.320 16 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.291 16 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.291 16 G C 0.304 175.212 174.900 0.014 0.000 0.994 16 G CA 0.690 45.800 45.100 0.017 0.000 0.760 16 G HN 0.602 nan 8.290 nan 0.000 0.514 17 L N 0.481 121.713 121.223 0.015 0.000 2.968 17 L HA 0.428 4.768 4.340 -0.000 0.000 0.235 17 L C 1.768 178.649 176.870 0.019 0.000 1.323 17 L CA 0.080 54.928 54.840 0.013 0.000 1.159 17 L CB -0.898 41.167 42.059 0.009 0.000 1.523 17 L HN 0.687 nan 8.230 nan 0.000 0.468 18 G N 0.468 109.281 108.800 0.021 0.000 2.569 18 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.259 18 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.259 18 G C -0.079 174.841 174.900 0.034 0.000 1.263 18 G CA -0.630 44.485 45.100 0.024 0.000 0.928 18 G HN 0.327 nan 8.290 nan 0.000 0.572 19 E N 2.348 122.570 120.200 0.037 0.000 2.398 19 E HA 0.316 4.666 4.350 -0.000 0.000 0.263 19 E C -1.265 175.372 176.600 0.062 0.000 1.046 19 E CA -0.750 55.679 56.400 0.049 0.000 0.908 19 E CB 0.159 29.889 29.700 0.050 0.000 0.963 19 E HN 0.515 nan 8.360 nan 0.000 0.431 20 P HA -0.006 nan 4.420 nan 0.000 0.270 20 P C -0.180 177.181 177.300 0.101 0.000 1.227 20 P CA -0.018 63.137 63.100 0.091 0.000 0.788 20 P CB 0.718 32.488 31.700 0.118 0.000 0.926 21 R N 1.363 121.914 120.500 0.085 0.000 2.312 21 R HA 0.308 4.648 4.340 -0.000 0.000 0.311 21 R C -1.278 175.095 176.300 0.121 0.000 1.004 21 R CA -0.618 55.534 56.100 0.087 0.000 0.902 21 R CB 0.338 30.658 30.300 0.033 0.000 1.073 21 R HN 0.562 nan 8.270 nan 0.000 0.457 22 Y N 3.183 123.506 120.300 0.037 0.000 2.364 22 Y HA 0.388 4.937 4.550 -0.000 0.000 0.340 22 Y C -1.096 174.859 175.900 0.092 0.000 0.975 22 Y CA -0.247 57.871 58.100 0.029 0.000 1.089 22 Y CB 1.851 40.366 38.460 0.092 0.000 1.192 22 Y HN 0.739 nan 8.280 nan 0.000 0.454 23 T N 1.469 115.629 114.554 -0.658 0.000 2.903 23 T HA 0.645 4.995 4.350 -0.000 0.000 0.299 23 T C -1.069 173.226 174.700 -0.675 0.000 1.093 23 T CA -1.017 60.813 62.100 -0.450 0.000 1.002 23 T CB 1.586 70.318 68.868 -0.227 0.000 1.127 23 T HN 0.569 nan 8.240 nan 0.000 0.488 24 S N 0.753 116.247 115.700 -0.343 0.000 2.614 24 S HA 0.662 5.132 4.470 -0.000 0.000 0.275 24 S C -1.389 173.190 174.600 -0.034 0.000 1.161 24 S CA -0.612 57.484 58.200 -0.172 0.000 0.969 24 S CB 1.353 64.508 63.200 -0.076 0.000 1.059 24 S HN 1.190 nan 8.310 nan 0.000 0.482 25 V N 4.407 124.309 119.914 -0.021 0.000 2.656 25 V HA 0.965 5.085 4.120 -0.000 0.000 0.307 25 V C 0.154 176.056 176.094 -0.321 0.000 1.051 25 V CA 0.074 62.263 62.300 -0.185 0.000 0.893 25 V CB 1.629 33.274 31.823 -0.296 0.000 0.999 25 V HN 1.029 nan 8.190 nan 0.000 0.426 26 G N 4.604 113.027 108.800 -0.628 0.000 2.420 26 G HA2 0.688 4.648 3.960 -0.000 0.000 0.331 26 G HA3 0.688 4.648 3.960 -0.000 0.000 0.331 26 G C -1.992 172.587 174.900 -0.535 0.000 1.168 26 G CA -0.469 44.073 45.100 -0.930 0.000 0.936 26 G HN 0.671 nan 8.290 nan 0.000 0.479 27 Y N 0.327 120.698 120.300 0.118 0.000 2.391 27 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 27 Y C -0.108 175.889 175.900 0.162 0.000 0.965 27 Y CA -0.864 57.392 58.100 0.259 0.000 1.067 27 Y CB 2.742 41.283 38.460 0.136 0.000 1.199 27 Y HN 0.343 nan 8.280 nan 0.000 0.450 28 V N 4.238 124.252 119.914 0.166 0.000 2.398 28 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 28 V C -0.104 176.066 176.094 0.126 0.000 1.026 28 V CA -0.565 61.726 62.300 -0.015 0.000 0.868 28 V CB 1.074 32.741 31.823 -0.260 0.000 0.982 28 V HN 0.975 nan 8.190 nan 0.000 0.443 29 D N 3.025 123.504 120.400 0.133 0.000 3.845 29 D HA -0.222 4.418 4.640 -0.000 0.000 0.144 29 D C 0.440 176.804 176.300 0.107 0.000 0.889 29 D CA 1.788 55.859 54.000 0.119 0.000 1.096 29 D CB -0.353 40.522 40.800 0.124 0.000 0.515 29 D HN 0.746 nan 8.370 nan 0.000 0.525 30 D N 1.200 121.658 120.400 0.097 0.000 2.804 30 D HA 0.219 4.859 4.640 -0.000 0.000 0.308 30 D C -0.697 175.686 176.300 0.138 0.000 1.371 30 D CA -0.055 53.981 54.000 0.060 0.000 0.823 30 D CB 0.377 41.170 40.800 -0.012 0.000 1.126 30 D HN 0.054 nan 8.370 nan 0.000 0.467 31 K N 1.032 121.585 120.400 0.254 0.000 2.376 31 K HA 0.239 4.559 4.320 -0.000 0.000 0.257 31 K C -0.107 176.739 176.600 0.410 0.000 0.939 31 K CA -0.662 55.801 56.287 0.292 0.000 0.809 31 K CB 2.317 34.963 32.500 0.242 0.000 1.121 31 K HN -0.080 nan 8.250 nan 0.000 0.425 32 E N 3.000 123.411 120.200 0.352 0.000 2.366 32 E HA 0.033 4.383 4.350 -0.000 0.000 0.266 32 E C -0.461 176.188 176.600 0.082 0.000 1.015 32 E CA -0.072 56.359 56.400 0.052 0.000 0.906 32 E CB 0.315 29.957 29.700 -0.096 0.000 0.979 32 E HN 0.639 nan 8.360 nan 0.000 0.443 33 F N 3.266 123.075 119.950 -0.235 0.000 2.831 33 F HA 0.398 4.925 4.527 -0.000 0.000 0.334 33 F C -0.611 175.063 175.800 -0.210 0.000 1.071 33 F CA -0.494 57.323 58.000 -0.304 0.000 1.172 33 F CB 0.425 39.187 39.000 -0.397 0.000 1.054 33 F HN 0.229 nan 8.300 nan 0.000 0.572 34 V N 1.327 120.761 119.914 -0.801 0.000 3.087 34 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 34 V C -1.508 174.453 176.094 -0.221 0.000 1.187 34 V CA -0.645 61.384 62.300 -0.450 0.000 0.999 34 V CB 2.455 33.878 31.823 -0.666 0.000 1.049 34 V HN 0.430 nan 8.190 nan 0.000 0.431 35 R N 3.777 124.316 120.500 0.064 0.000 2.664 35 R HA 0.517 4.856 4.340 -0.000 0.000 0.266 35 R C -2.681 173.602 176.300 -0.028 0.000 1.046 35 R CA -0.440 55.657 56.100 -0.005 0.000 0.885 35 R CB 2.091 32.323 30.300 -0.113 0.000 1.254 35 R HN 0.684 nan 8.270 nan 0.000 0.465 36 F N 2.621 122.343 119.950 -0.381 0.000 2.561 36 F HA 0.485 5.012 4.527 -0.000 0.000 0.313 36 F C -1.593 174.038 175.800 -0.280 0.000 1.126 36 F CA -0.638 57.081 58.000 -0.468 0.000 0.918 36 F CB 1.976 40.380 39.000 -0.993 0.000 1.199 36 F HN 0.422 nan 8.300 nan 0.000 0.444 37 D N 2.701 122.686 120.400 -0.693 0.000 2.757 37 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 37 D C 0.336 176.338 176.300 -0.495 0.000 1.168 37 D CA 0.064 53.836 54.000 -0.380 0.000 0.870 37 D CB 2.382 43.024 40.800 -0.263 0.000 1.411 37 D HN 0.604 nan 8.370 nan 0.000 0.525 38 S N 2.114 117.764 115.700 -0.082 0.000 2.489 38 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 38 S C 1.038 175.616 174.600 -0.037 0.000 0.995 38 S CA 0.585 58.806 58.200 0.035 0.000 0.934 38 S CB 0.225 63.597 63.200 0.286 0.000 0.771 38 S HN 0.316 nan 8.310 nan 0.000 0.522 39 D N 2.200 122.563 120.400 -0.062 0.000 2.363 39 D HA 0.365 5.005 4.640 -0.000 0.000 0.220 39 D C 0.845 177.092 176.300 -0.090 0.000 0.994 39 D CA 0.453 54.419 54.000 -0.057 0.000 0.890 39 D CB -0.059 40.709 40.800 -0.052 0.000 0.906 39 D HN 0.621 nan 8.370 nan 0.000 0.530 40 A N 1.072 123.803 122.820 -0.148 0.000 2.425 40 A HA 0.121 4.440 4.320 -0.000 0.000 0.242 40 A C 1.568 179.083 177.584 -0.114 0.000 1.077 40 A CA -0.252 51.692 52.037 -0.155 0.000 0.781 40 A CB 0.429 19.286 19.000 -0.238 0.000 1.020 40 A HN 0.093 nan 8.150 nan 0.000 0.494 41 E N 1.302 121.447 120.200 -0.092 0.000 2.110 41 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 41 E C 0.452 177.014 176.600 -0.064 0.000 0.988 41 E CA 1.778 58.139 56.400 -0.065 0.000 0.804 41 E CB -0.320 29.346 29.700 -0.056 0.000 0.745 41 E HN 0.717 nan 8.360 nan 0.000 0.458 42 N N 1.127 119.774 118.700 -0.087 0.000 2.804 42 N HA 0.234 4.974 4.740 -0.000 0.000 0.251 42 N C -2.705 172.725 175.510 -0.135 0.000 1.250 42 N CA -1.845 51.158 53.050 -0.078 0.000 0.820 42 N CB 0.990 39.441 38.487 -0.060 0.000 1.156 42 N HN -0.203 nan 8.380 nan 0.000 0.512 43 P HA 0.019 nan 4.420 nan 0.000 0.260 43 P C -0.920 176.245 177.300 -0.226 0.000 1.185 43 P CA 0.609 63.495 63.100 -0.357 0.000 0.763 43 P CB 0.405 32.006 31.700 -0.164 0.000 0.776 44 R N 2.191 122.456 120.500 -0.392 0.000 2.664 44 R HA 0.298 4.637 4.340 -0.000 0.000 0.266 44 R C -1.283 175.086 176.300 0.115 0.000 1.046 44 R CA -0.825 55.296 56.100 0.036 0.000 0.885 44 R CB 1.114 31.435 30.300 0.034 0.000 1.254 44 R HN 0.279 nan 8.270 nan 0.000 0.465 45 Y N 1.484 122.031 120.300 0.411 0.000 2.359 45 Y HA 0.208 4.757 4.550 -0.000 0.000 0.334 45 Y C 0.084 176.157 175.900 0.287 0.000 1.058 45 Y CA 0.634 58.992 58.100 0.429 0.000 1.244 45 Y CB 1.017 39.745 38.460 0.447 0.000 1.187 45 Y HN 0.373 nan 8.280 nan 0.000 0.510 46 E N 5.824 126.202 120.200 0.296 0.000 2.317 46 E HA 0.337 4.686 4.350 -0.000 0.000 0.270 46 E C -2.709 173.825 176.600 -0.110 0.000 0.885 46 E CA -2.530 53.789 56.400 -0.135 0.000 0.760 46 E CB 2.071 31.652 29.700 -0.198 0.000 1.227 46 E HN 0.294 nan 8.360 nan 0.000 0.434 47 P HA -0.003 nan 4.420 nan 0.000 0.271 47 P C -0.397 176.818 177.300 -0.141 0.000 1.220 47 P CA 0.023 63.061 63.100 -0.104 0.000 0.768 47 P CB 1.021 32.620 31.700 -0.169 0.000 0.848 48 Q N 1.309 121.029 119.800 -0.135 0.000 2.319 48 Q HA 0.166 4.506 4.340 -0.000 0.000 0.209 48 Q C 0.684 176.587 176.000 -0.163 0.000 0.884 48 Q CA 0.309 56.026 55.803 -0.143 0.000 0.938 48 Q CB 0.426 29.079 28.738 -0.140 0.000 1.098 48 Q HN 0.494 nan 8.270 nan 0.000 0.517 49 V N -3.230 116.534 119.914 -0.250 0.000 2.971 49 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 49 V C -2.160 173.743 176.094 -0.319 0.000 1.130 49 V CA -1.853 60.258 62.300 -0.315 0.000 0.964 49 V CB 2.294 33.798 31.823 -0.532 0.000 1.029 49 V HN -0.238 nan 8.190 nan 0.000 0.427 50 P HA -0.155 nan 4.420 nan 0.000 0.216 50 P C 1.596 178.920 177.300 0.039 0.000 1.153 50 P CA 2.316 65.389 63.100 -0.044 0.000 0.858 50 P CB -0.143 31.576 31.700 0.031 0.000 0.789 51 W N -1.242 120.115 121.300 0.095 0.000 2.632 51 W HA 0.020 4.680 4.660 -0.000 0.000 0.248 51 W C 1.142 177.751 176.519 0.150 0.000 1.259 51 W CA 0.065 57.472 57.345 0.103 0.000 1.288 51 W CB -1.413 28.096 29.460 0.081 0.000 1.136 51 W HN -0.108 nan 8.180 nan 0.000 0.640 52 M N 1.166 120.802 119.600 0.060 0.000 2.502 52 M HA 0.012 4.491 4.480 -0.000 0.000 0.243 52 M C 1.349 177.878 176.300 0.381 0.000 1.130 52 M CA 0.854 56.285 55.300 0.218 0.000 1.055 52 M CB -0.492 32.145 32.600 0.061 0.000 1.457 52 M HN 0.123 nan 8.290 nan 0.000 0.488 53 E N 0.640 120.983 120.200 0.238 0.000 2.418 53 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 53 E C 1.178 177.934 176.600 0.259 0.000 1.026 53 E CA 0.383 56.912 56.400 0.215 0.000 0.862 53 E CB -0.006 29.745 29.700 0.084 0.000 0.799 53 E HN 0.635 nan 8.360 nan 0.000 0.518 54 Q N 1.015 120.971 119.800 0.260 0.000 2.239 54 Q HA 0.113 4.453 4.340 -0.000 0.000 0.219 54 Q C -0.308 175.810 176.000 0.197 0.000 0.901 54 Q CA 0.148 56.078 55.803 0.212 0.000 0.949 54 Q CB 0.298 29.150 28.738 0.190 0.000 1.038 54 Q HN -0.068 nan 8.270 nan 0.000 0.458 55 E N 1.030 121.382 120.200 0.253 0.000 2.183 55 E HA 0.361 4.711 4.350 -0.000 0.000 0.271 55 E C -0.015 176.747 176.600 0.270 0.000 0.919 55 E CA -0.553 55.902 56.400 0.091 0.000 0.781 55 E CB 1.733 31.192 29.700 -0.402 0.000 1.140 55 E HN 0.427 nan 8.360 nan 0.000 0.402 56 G N 2.626 111.547 108.800 0.202 0.000 2.690 56 G HA2 0.051 4.011 3.960 -0.000 0.000 0.239 56 G HA3 0.051 4.011 3.960 -0.000 0.000 0.239 56 G C -1.662 173.472 174.900 0.390 0.000 1.233 56 G CA -0.722 44.534 45.100 0.260 0.000 0.847 56 G HN 0.307 nan 8.290 nan 0.000 0.588 57 P HA 0.007 nan 4.420 nan 0.000 0.221 57 P C 1.463 178.945 177.300 0.304 0.000 1.150 57 P CA 1.010 64.325 63.100 0.358 0.000 0.800 57 P CB 0.285 32.119 31.700 0.223 0.000 0.787 58 E N -1.636 118.701 120.200 0.229 0.000 2.150 58 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 58 E C 1.824 178.514 176.600 0.151 0.000 0.985 58 E CA 0.827 57.327 56.400 0.168 0.000 0.814 58 E CB -0.594 29.191 29.700 0.142 0.000 0.752 58 E HN 0.327 nan 8.360 nan 0.000 0.466 59 Y N 0.227 120.543 120.300 0.026 0.000 2.089 59 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 59 Y C 1.638 177.413 175.900 -0.208 0.000 1.139 59 Y CA 1.765 59.776 58.100 -0.149 0.000 1.123 59 Y CB -0.569 37.713 38.460 -0.296 0.000 0.980 59 Y HN 0.027 nan 8.280 nan 0.000 0.493 60 W N 0.840 122.237 121.300 0.160 0.000 2.387 60 W HA -0.139 4.521 4.660 -0.000 0.000 0.272 60 W C 2.381 178.904 176.519 0.007 0.000 1.224 60 W CA 1.002 58.376 57.345 0.049 0.000 1.210 60 W CB -0.171 29.399 29.460 0.185 0.000 1.125 60 W HN 0.126 nan 8.180 nan 0.000 0.572 61 E N 0.773 121.085 120.200 0.187 0.000 2.016 61 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 61 E C 2.234 178.859 176.600 0.043 0.000 0.985 61 E CA 1.624 58.102 56.400 0.129 0.000 0.802 61 E CB -0.404 29.365 29.700 0.116 0.000 0.762 61 E HN 0.457 nan 8.360 nan 0.000 0.448 62 R N 0.269 120.743 120.500 -0.043 0.000 2.115 62 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 62 R C 2.215 178.421 176.300 -0.157 0.000 1.100 62 R CA 0.938 56.985 56.100 -0.087 0.000 0.980 62 R CB -0.472 29.767 30.300 -0.102 0.000 0.875 62 R HN 0.074 nan 8.270 nan 0.000 0.445 63 I N 2.161 122.548 120.570 -0.304 0.000 2.163 63 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 63 I C 1.958 178.068 176.117 -0.013 0.000 1.085 63 I CA 1.681 62.734 61.300 -0.412 0.000 1.347 63 I CB -1.265 36.234 38.000 -0.834 0.000 1.044 63 I HN 0.255 nan 8.210 nan 0.000 0.408 64 T N 0.541 115.200 114.554 0.175 0.000 2.746 64 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 64 T C 1.878 176.675 174.700 0.162 0.000 1.039 64 T CA 1.079 63.387 62.100 0.345 0.000 1.142 64 T CB -0.099 68.971 68.868 0.338 0.000 0.866 64 T HN 0.262 nan 8.240 nan 0.000 0.444 65 Q N 0.542 120.387 119.800 0.075 0.000 2.170 65 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 65 Q C 2.593 178.580 176.000 -0.023 0.000 0.976 65 Q CA 0.854 56.673 55.803 0.026 0.000 0.858 65 Q CB -0.764 27.980 28.738 0.010 0.000 0.907 65 Q HN 0.416 nan 8.270 nan 0.000 0.433 66 V N 0.939 120.826 119.914 -0.046 0.000 2.358 66 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 66 V C 2.370 178.411 176.094 -0.088 0.000 1.047 66 V CA 1.640 63.893 62.300 -0.078 0.000 1.035 66 V CB -1.123 30.629 31.823 -0.118 0.000 0.658 66 V HN 0.302 nan 8.190 nan 0.000 0.452 67 A N 0.164 122.930 122.820 -0.090 0.000 1.908 67 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 67 A C 2.287 179.582 177.584 -0.481 0.000 1.181 67 A CA 1.887 53.705 52.037 -0.364 0.000 0.627 67 A CB -0.398 18.033 19.000 -0.948 0.000 0.818 67 A HN 0.560 nan 8.150 nan 0.000 0.445 68 K N -0.814 119.439 120.400 -0.245 0.000 2.097 68 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 68 K C 2.123 178.647 176.600 -0.126 0.000 1.050 68 K CA 1.123 57.333 56.287 -0.128 0.000 0.938 68 K CB -0.459 32.044 32.500 0.005 0.000 0.718 68 K HN 0.456 nan 8.250 nan 0.000 0.442 69 G N 1.728 110.466 108.800 -0.102 0.000 2.402 69 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 69 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 69 G C 1.487 176.353 174.900 -0.057 0.000 1.162 69 G CA 0.214 45.279 45.100 -0.059 0.000 0.777 69 G HN 0.177 nan 8.290 nan 0.000 0.539 70 Q N 0.254 119.981 119.800 -0.122 0.000 2.181 70 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 70 Q C 2.264 178.202 176.000 -0.104 0.000 0.980 70 Q CA 1.202 56.966 55.803 -0.065 0.000 0.862 70 Q CB -0.296 28.425 28.738 -0.028 0.000 0.905 70 Q HN 0.685 nan 8.270 nan 0.000 0.429 71 E N 0.220 120.135 120.200 -0.476 0.000 2.085 71 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 71 E C 1.962 178.563 176.600 0.002 0.000 0.994 71 E CA 0.858 57.020 56.400 -0.398 0.000 0.801 71 E CB 0.305 29.817 29.700 -0.314 0.000 0.743 71 E HN 0.265 nan 8.360 nan 0.000 0.453 72 Q N -0.501 119.300 119.800 0.003 0.000 2.079 72 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 72 Q C 1.765 177.802 176.000 0.061 0.000 0.974 72 Q CA 1.262 57.086 55.803 0.035 0.000 0.840 72 Q CB -0.684 28.063 28.738 0.015 0.000 0.898 72 Q HN 0.475 nan 8.270 nan 0.000 0.430 73 W N 0.705 121.957 121.300 -0.080 0.000 2.318 73 W HA -0.246 4.414 4.660 -0.000 0.000 0.313 73 W C 1.734 178.166 176.519 -0.145 0.000 1.221 73 W CA 1.559 58.818 57.345 -0.143 0.000 1.266 73 W CB -0.475 28.853 29.460 -0.220 0.000 1.150 73 W HN 0.054 nan 8.180 nan 0.000 0.496 74 F N 0.337 120.426 119.950 0.232 0.000 2.113 74 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 74 F C 2.801 178.551 175.800 -0.082 0.000 1.103 74 F CA 2.126 60.192 58.000 0.110 0.000 1.248 74 F CB -1.146 38.066 39.000 0.353 0.000 0.999 74 F HN -0.218 nan 8.300 nan 0.000 0.475 75 R N 0.619 121.211 120.500 0.152 0.000 2.103 75 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 75 R C 2.051 178.304 176.300 -0.078 0.000 1.142 75 R CA 1.862 57.992 56.100 0.050 0.000 0.960 75 R CB -0.729 29.596 30.300 0.042 0.000 0.858 75 R HN 0.219 nan 8.270 nan 0.000 0.439 76 V N 1.129 120.932 119.914 -0.185 0.000 2.302 76 V HA -0.180 3.940 4.120 -0.000 0.000 0.243 76 V C 1.682 177.528 176.094 -0.413 0.000 1.036 76 V CA 2.023 64.158 62.300 -0.275 0.000 1.020 76 V CB -0.636 31.007 31.823 -0.300 0.000 0.657 76 V HN 0.373 nan 8.190 nan 0.000 0.453 77 N N 0.055 118.345 118.700 -0.684 0.000 2.381 77 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 77 N C 1.674 176.854 175.510 -0.550 0.000 1.025 77 N CA 0.700 53.275 53.050 -0.792 0.000 0.888 77 N CB -0.252 37.399 38.487 -1.393 0.000 0.965 77 N HN 0.365 nan 8.380 nan 0.000 0.438 78 L N 0.291 121.321 121.223 -0.321 0.000 2.083 78 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 78 L C 2.267 179.005 176.870 -0.220 0.000 1.083 78 L CA 1.185 55.928 54.840 -0.161 0.000 0.752 78 L CB -0.106 41.971 42.059 0.031 0.000 0.899 78 L HN 0.231 nan 8.230 nan 0.000 0.433 79 R N -1.097 119.272 120.500 -0.217 0.000 2.062 79 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 79 R C 2.319 178.460 176.300 -0.265 0.000 1.128 79 R CA 1.784 57.771 56.100 -0.189 0.000 0.960 79 R CB -0.669 29.545 30.300 -0.143 0.000 0.855 79 R HN 0.325 nan 8.270 nan 0.000 0.432 80 T N 0.624 114.955 114.554 -0.372 0.000 2.881 80 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 80 T C 1.850 176.156 174.700 -0.657 0.000 1.068 80 T CA 0.920 62.742 62.100 -0.463 0.000 1.131 80 T CB -0.031 68.513 68.868 -0.540 0.000 0.871 80 T HN 0.129 nan 8.240 nan 0.000 0.479 81 L N -0.091 120.721 121.223 -0.685 0.000 2.240 81 L HA 0.150 4.489 4.340 -0.000 0.000 0.211 81 L C 2.654 179.314 176.870 -0.349 0.000 1.106 81 L CA 0.570 54.971 54.840 -0.732 0.000 0.793 81 L CB -0.366 41.041 42.059 -1.088 0.000 0.927 81 L HN 0.312 nan 8.230 nan 0.000 0.446 82 L N -0.465 120.606 121.223 -0.252 0.000 2.042 82 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 82 L C 2.601 179.459 176.870 -0.020 0.000 1.076 82 L CA 1.548 56.330 54.840 -0.097 0.000 0.749 82 L CB -1.017 40.988 42.059 -0.090 0.000 0.893 82 L HN 0.322 nan 8.230 nan 0.000 0.432 83 G N -1.199 107.569 108.800 -0.053 0.000 2.453 83 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.215 83 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.215 83 G C 1.281 176.235 174.900 0.091 0.000 1.201 83 G CA 0.560 45.675 45.100 0.024 0.000 0.784 83 G HN 0.181 nan 8.290 nan 0.000 0.545 84 Y N 0.183 120.360 120.300 -0.204 0.000 2.096 84 Y HA -0.178 4.372 4.550 -0.000 0.000 0.278 84 Y C 2.387 178.097 175.900 -0.317 0.000 1.192 84 Y CA 0.933 58.843 58.100 -0.317 0.000 1.143 84 Y CB -0.826 37.333 38.460 -0.502 0.000 0.963 84 Y HN 0.325 nan 8.280 nan 0.000 0.505 85 Y N -0.577 119.813 120.300 0.149 0.000 2.457 85 Y HA 0.128 4.678 4.550 -0.000 0.000 0.263 85 Y C 0.847 176.796 175.900 0.083 0.000 1.164 85 Y CA -0.196 57.978 58.100 0.123 0.000 1.274 85 Y CB -0.668 37.897 38.460 0.175 0.000 1.097 85 Y HN 0.150 nan 8.280 nan 0.000 0.523 86 N N 1.557 120.353 118.700 0.161 0.000 2.641 86 N HA -0.231 4.508 4.740 -0.000 0.000 0.267 86 N C -0.953 174.629 175.510 0.119 0.000 1.087 86 N CA 0.552 53.666 53.050 0.108 0.000 0.731 86 N CB -0.703 37.836 38.487 0.086 0.000 0.886 86 N HN 0.521 nan 8.380 nan 0.000 0.547 87 Q N -0.093 119.774 119.800 0.111 0.000 2.418 87 Q HA 0.612 4.952 4.340 -0.000 0.000 0.276 87 Q C 0.341 176.395 176.000 0.090 0.000 1.081 87 Q CA -0.890 54.981 55.803 0.114 0.000 0.864 87 Q CB 1.195 30.006 28.738 0.122 0.000 1.384 87 Q HN 0.334 nan 8.270 nan 0.000 0.467 88 S N -0.445 115.324 115.700 0.115 0.000 2.629 88 S HA 0.175 4.645 4.470 -0.000 0.000 0.250 88 S C 0.520 175.172 174.600 0.088 0.000 1.318 88 S CA 0.357 58.613 58.200 0.094 0.000 0.970 88 S CB 0.140 63.400 63.200 0.100 0.000 0.996 88 S HN 0.750 nan 8.310 nan 0.000 0.563 89 A N -0.228 122.638 122.820 0.077 0.000 1.964 89 A HA 0.462 4.782 4.320 -0.000 0.000 0.198 89 A C 1.872 179.504 177.584 0.079 0.000 1.599 89 A CA 0.585 52.661 52.037 0.065 0.000 0.968 89 A CB -0.979 18.044 19.000 0.038 0.000 1.029 89 A HN 0.754 nan 8.150 nan 0.000 0.508 90 G N 0.578 109.417 108.800 0.067 0.000 2.679 90 G HA2 0.343 4.303 3.960 -0.000 0.000 0.212 90 G HA3 0.343 4.303 3.960 -0.000 0.000 0.212 90 G C 0.901 175.841 174.900 0.068 0.000 1.137 90 G CA 0.675 45.809 45.100 0.057 0.000 0.787 90 G HN 0.749 nan 8.290 nan 0.000 0.534 91 G N -0.630 108.235 108.800 0.108 0.000 2.771 91 G HA2 0.333 4.293 3.960 -0.000 0.000 0.242 91 G HA3 0.333 4.293 3.960 -0.000 0.000 0.242 91 G C -0.143 174.793 174.900 0.060 0.000 1.233 91 G CA 0.410 45.568 45.100 0.096 0.000 0.858 91 G HN 0.203 nan 8.290 nan 0.000 0.591 92 T N 0.227 114.679 114.554 -0.170 0.000 2.770 92 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 92 T C -0.574 173.825 174.700 -0.502 0.000 0.988 92 T CA -0.628 61.362 62.100 -0.183 0.000 0.957 92 T CB 0.154 68.936 68.868 -0.142 0.000 0.930 92 T HN 0.564 nan 8.240 nan 0.000 0.443 93 H N 2.088 121.163 119.070 0.009 0.000 2.960 93 H HA 0.536 5.092 4.556 -0.000 0.000 0.338 93 H C -0.760 174.575 175.328 0.011 0.000 1.261 93 H CA -0.714 55.319 56.048 -0.023 0.000 1.136 93 H CB 2.314 32.107 29.762 0.053 0.000 1.875 93 H HN 0.518 nan 8.280 nan 0.000 0.550 94 T N 1.905 116.525 114.554 0.111 0.000 2.916 94 T HA 0.384 4.734 4.350 -0.000 0.000 0.298 94 T C -1.100 173.753 174.700 0.254 0.000 1.031 94 T CA -0.633 61.542 62.100 0.126 0.000 0.993 94 T CB 1.795 70.686 68.868 0.039 0.000 1.045 94 T HN 0.258 nan 8.240 nan 0.000 0.454 95 L N 3.917 125.338 121.223 0.329 0.000 2.439 95 L HA 0.649 4.989 4.340 -0.000 0.000 0.270 95 L C -0.770 176.394 176.870 0.491 0.000 0.972 95 L CA -0.278 54.867 54.840 0.509 0.000 0.836 95 L CB 1.765 44.182 42.059 0.596 0.000 1.255 95 L HN 0.821 nan 8.230 nan 0.000 0.404 96 Q N 4.596 124.707 119.800 0.518 0.000 2.451 96 Q HA 0.694 5.034 4.340 -0.000 0.000 0.281 96 Q C -1.479 174.834 176.000 0.521 0.000 1.099 96 Q CA -0.997 55.075 55.803 0.448 0.000 0.806 96 Q CB 2.367 31.250 28.738 0.242 0.000 1.419 96 Q HN 0.694 nan 8.270 nan 0.000 0.427 97 R N 2.436 123.179 120.500 0.405 0.000 2.686 97 R HA 0.598 4.938 4.340 -0.000 0.000 0.286 97 R C -1.587 174.674 176.300 -0.065 0.000 0.969 97 R CA -0.772 55.304 56.100 -0.040 0.000 0.898 97 R CB 2.155 32.470 30.300 0.025 0.000 1.183 97 R HN 0.858 nan 8.270 nan 0.000 0.456 98 M N 5.393 124.853 119.600 -0.232 0.000 2.224 98 M HA 0.297 4.777 4.480 -0.000 0.000 0.281 98 M C -2.128 174.078 176.300 -0.157 0.000 1.025 98 M CA -0.642 54.461 55.300 -0.329 0.000 0.954 98 M CB 1.735 34.077 32.600 -0.429 0.000 1.639 98 M HN 0.762 nan 8.290 nan 0.000 0.461 99 Y N 2.257 122.476 120.300 -0.135 0.000 2.609 99 Y HA 0.978 5.527 4.550 -0.000 0.000 0.342 99 Y C -0.422 175.582 175.900 0.173 0.000 1.058 99 Y CA -0.359 57.766 58.100 0.043 0.000 1.055 99 Y CB 1.413 39.894 38.460 0.036 0.000 1.292 99 Y HN 0.852 nan 8.280 nan 0.000 0.476 100 G N -0.648 108.475 108.800 0.538 0.000 2.336 100 G HA2 0.485 4.445 3.960 -0.000 0.000 0.286 100 G HA3 0.485 4.445 3.960 -0.000 0.000 0.286 100 G C -1.960 173.246 174.900 0.511 0.000 1.269 100 G CA -0.455 44.935 45.100 0.483 0.000 0.873 100 G HN 1.582 nan 8.290 nan 0.000 0.494 101 c N -0.341 118.516 118.600 0.428 0.000 3.146 101 c HA 0.702 5.272 4.570 -0.000 0.000 0.405 101 c C -1.506 172.748 174.090 0.272 0.000 1.012 101 c CA -1.452 55.060 56.329 0.305 0.000 1.217 101 c CB 1.206 43.819 42.510 0.171 0.000 1.599 101 c HN 0.759 nan 8.230 nan 0.000 0.567 102 D N 1.361 121.905 120.400 0.239 0.000 2.181 102 D HA 0.679 5.319 4.640 -0.000 0.000 0.248 102 D C -0.146 176.234 176.300 0.134 0.000 1.020 102 D CA -0.098 54.020 54.000 0.197 0.000 0.891 102 D CB 2.310 43.231 40.800 0.202 0.000 1.187 102 D HN 0.845 nan 8.370 nan 0.000 0.443 103 V N -1.819 118.179 119.914 0.140 0.000 2.823 103 V HA 0.904 5.023 4.120 -0.000 0.000 0.312 103 V C 0.448 176.610 176.094 0.112 0.000 1.072 103 V CA -0.838 61.534 62.300 0.121 0.000 0.937 103 V CB 1.533 33.451 31.823 0.158 0.000 1.013 103 V HN 0.523 nan 8.190 nan 0.000 0.430 104 G N 1.267 110.117 108.800 0.083 0.000 2.543 104 G HA2 0.414 4.374 3.960 -0.000 0.000 0.290 104 G HA3 0.414 4.374 3.960 -0.000 0.000 0.290 104 G C 1.064 176.016 174.900 0.086 0.000 1.310 104 G CA 0.070 45.209 45.100 0.065 0.000 1.025 104 G HN 1.628 nan 8.290 nan 0.000 0.502 105 S N -0.678 115.059 115.700 0.061 0.000 2.440 105 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 105 S C 1.436 176.080 174.600 0.074 0.000 1.010 105 S CA 1.890 60.131 58.200 0.069 0.000 0.972 105 S CB -0.298 62.924 63.200 0.037 0.000 0.774 105 S HN 0.659 nan 8.310 nan 0.000 0.501 106 D N 0.265 120.699 120.400 0.057 0.000 2.328 106 D HA 0.271 4.911 4.640 -0.000 0.000 0.226 106 D C 1.434 177.769 176.300 0.058 0.000 1.066 106 D CA 0.494 54.521 54.000 0.044 0.000 0.861 106 D CB -0.818 39.992 40.800 0.017 0.000 0.912 106 D HN 0.544 nan 8.370 nan 0.000 0.521 107 G N 0.086 108.958 108.800 0.120 0.000 2.189 107 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.267 107 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.267 107 G C 0.464 175.400 174.900 0.062 0.000 0.975 107 G CA 0.308 45.528 45.100 0.199 0.000 0.644 107 G HN 0.558 nan 8.290 nan 0.000 0.537 108 R N -0.463 120.050 120.500 0.021 0.000 2.500 108 R HA 0.663 5.003 4.340 -0.000 0.000 0.277 108 R C 0.773 177.079 176.300 0.010 0.000 1.026 108 R CA -0.833 55.259 56.100 -0.014 0.000 1.058 108 R CB 0.487 30.773 30.300 -0.025 0.000 1.078 108 R HN 0.325 nan 8.270 nan 0.000 0.509 109 L N 3.165 124.384 121.223 -0.007 0.000 2.581 109 L HA -0.100 4.239 4.340 -0.000 0.000 0.299 109 L C 0.185 177.057 176.870 0.003 0.000 1.261 109 L CA 1.130 55.969 54.840 -0.001 0.000 0.866 109 L CB 0.307 42.349 42.059 -0.028 0.000 1.113 109 L HN 0.821 nan 8.230 nan 0.000 0.514 110 L N 2.484 123.713 121.223 0.011 0.000 2.806 110 L HA 0.415 4.755 4.340 -0.000 0.000 0.242 110 L C -0.006 176.848 176.870 -0.026 0.000 1.068 110 L CA -0.304 54.541 54.840 0.008 0.000 0.923 110 L CB 0.268 42.351 42.059 0.040 0.000 1.364 110 L HN 0.820 nan 8.230 nan 0.000 0.511 111 R N -0.520 119.948 120.500 -0.055 0.000 2.633 111 R HA 0.498 4.838 4.340 -0.000 0.000 0.255 111 R C -1.084 175.034 176.300 -0.303 0.000 1.106 111 R CA 0.105 56.088 56.100 -0.196 0.000 0.959 111 R CB 1.289 31.466 30.300 -0.205 0.000 1.259 111 R HN 0.063 nan 8.270 nan 0.000 0.453 112 G N 2.073 110.639 108.800 -0.390 0.000 2.441 112 G HA2 0.631 4.591 3.960 -0.000 0.000 0.334 112 G HA3 0.631 4.591 3.960 -0.000 0.000 0.334 112 G C -1.599 172.978 174.900 -0.538 0.000 1.161 112 G CA -0.303 44.624 45.100 -0.287 0.000 0.935 112 G HN 0.350 nan 8.290 nan 0.000 0.488 113 Y N -0.771 119.588 120.300 0.098 0.000 2.492 113 Y HA 0.624 5.174 4.550 -0.000 0.000 0.346 113 Y C -0.177 175.790 175.900 0.112 0.000 0.997 113 Y CA -0.928 57.228 58.100 0.093 0.000 1.025 113 Y CB 3.153 41.663 38.460 0.083 0.000 1.263 113 Y HN 0.599 nan 8.280 nan 0.000 0.454 114 E N 2.598 122.941 120.200 0.238 0.000 2.677 114 E HA 0.362 4.712 4.350 -0.000 0.000 0.330 114 E C -1.852 174.862 176.600 0.191 0.000 0.933 114 E CA -0.526 55.935 56.400 0.102 0.000 0.797 114 E CB 0.927 30.586 29.700 -0.067 0.000 1.326 114 E HN 0.616 nan 8.360 nan 0.000 0.404 115 Q N 2.371 122.166 119.800 -0.009 0.000 2.578 115 Q HA 0.616 4.956 4.340 -0.000 0.000 0.284 115 Q C -1.299 174.576 176.000 -0.209 0.000 0.960 115 Q CA -0.987 54.899 55.803 0.138 0.000 0.809 115 Q CB 1.375 30.238 28.738 0.209 0.000 1.462 115 Q HN 0.283 nan 8.270 nan 0.000 0.392 116 F N 0.080 120.236 119.950 0.344 0.000 2.565 116 F HA 0.852 5.379 4.527 -0.000 0.000 0.313 116 F C -0.572 175.450 175.800 0.370 0.000 1.091 116 F CA -0.767 57.449 58.000 0.359 0.000 0.915 116 F CB 2.695 41.914 39.000 0.366 0.000 1.208 116 F HN 0.792 nan 8.300 nan 0.000 0.453 117 A N 2.244 125.360 122.820 0.493 0.000 2.359 117 A HA 0.660 4.980 4.320 -0.000 0.000 0.303 117 A C -2.308 175.531 177.584 0.425 0.000 1.066 117 A CA -0.593 51.691 52.037 0.412 0.000 0.730 117 A CB 0.852 20.025 19.000 0.288 0.000 1.211 117 A HN 0.667 nan 8.150 nan 0.000 0.439 118 Y N 1.879 122.324 120.300 0.243 0.000 2.335 118 Y HA 0.437 4.987 4.550 -0.000 0.000 0.338 118 Y C 0.061 176.035 175.900 0.124 0.000 0.977 118 Y CA -0.680 57.518 58.100 0.163 0.000 1.114 118 Y CB 1.024 39.557 38.460 0.122 0.000 1.182 118 Y HN 0.906 nan 8.280 nan 0.000 0.463 119 D N 4.240 124.421 120.400 -0.365 0.000 2.811 119 D HA -0.199 4.441 4.640 -0.000 0.000 0.231 119 D C 1.204 177.428 176.300 -0.127 0.000 1.157 119 D CA 2.001 55.794 54.000 -0.344 0.000 0.716 119 D CB -1.178 39.286 40.800 -0.560 0.000 1.077 119 D HN 1.195 nan 8.370 nan 0.000 0.428 120 G N -2.214 106.575 108.800 -0.017 0.000 2.268 120 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.240 120 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.240 120 G C 0.662 175.597 174.900 0.059 0.000 1.010 120 G CA 0.309 45.421 45.100 0.021 0.000 0.618 120 G HN 0.606 nan 8.290 nan 0.000 0.516 121 C N 2.068 121.409 119.300 0.069 0.000 2.364 121 C HA 0.629 5.089 4.460 -0.000 0.000 0.356 121 C C 0.475 175.588 174.990 0.206 0.000 1.201 121 C CA -1.116 57.969 59.018 0.111 0.000 2.227 121 C CB 1.112 28.898 27.740 0.077 0.000 2.387 121 C HN 0.494 nan 8.230 nan 0.000 0.546 122 D N 0.002 120.521 120.400 0.200 0.000 2.423 122 D HA 0.059 4.698 4.640 -0.000 0.000 0.238 122 D C -0.058 176.445 176.300 0.339 0.000 1.142 122 D CA 0.501 54.653 54.000 0.254 0.000 0.884 122 D CB 0.726 41.642 40.800 0.194 0.000 1.199 122 D HN 0.750 nan 8.370 nan 0.000 0.438 123 Y N 1.412 121.861 120.300 0.249 0.000 2.886 123 Y HA 0.374 4.923 4.550 -0.000 0.000 0.244 123 Y C -0.005 176.009 175.900 0.190 0.000 1.017 123 Y CA -0.149 58.098 58.100 0.246 0.000 1.389 123 Y CB 0.881 39.517 38.460 0.293 0.000 1.477 123 Y HN 0.394 nan 8.280 nan 0.000 0.466 124 I N 0.931 121.716 120.570 0.358 0.000 2.775 124 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 124 I C -1.988 174.411 176.117 0.470 0.000 1.287 124 I CA -0.888 60.560 61.300 0.247 0.000 1.029 124 I CB 2.043 40.044 38.000 0.002 0.000 1.282 124 I HN 0.188 nan 8.210 nan 0.000 0.426 125 A N 6.352 129.466 122.820 0.489 0.000 2.486 125 A HA 0.643 4.963 4.320 -0.000 0.000 0.300 125 A C -1.710 176.185 177.584 0.518 0.000 1.048 125 A CA -0.544 51.799 52.037 0.510 0.000 0.696 125 A CB 1.673 20.870 19.000 0.329 0.000 1.278 125 A HN 0.673 nan 8.150 nan 0.000 0.405 126 L N 2.194 123.640 121.223 0.371 0.000 2.410 126 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 126 L C 0.390 177.205 176.870 -0.091 0.000 1.144 126 L CA 0.466 55.193 54.840 -0.189 0.000 0.863 126 L CB -0.395 41.465 42.059 -0.332 0.000 1.140 126 L HN 0.790 nan 8.230 nan 0.000 0.463 127 N N 2.960 121.570 118.700 -0.151 0.000 2.317 127 N HA -0.016 4.723 4.740 -0.000 0.000 0.245 127 N C 0.721 176.161 175.510 -0.117 0.000 1.294 127 N CA 0.145 53.151 53.050 -0.074 0.000 0.924 127 N CB 0.394 38.848 38.487 -0.054 0.000 1.186 127 N HN 0.776 nan 8.380 nan 0.000 0.495 128 E N 0.455 120.605 120.200 -0.084 0.000 2.209 128 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 128 E C 0.621 177.154 176.600 -0.112 0.000 0.993 128 E CA 1.571 57.904 56.400 -0.111 0.000 0.819 128 E CB 0.024 29.683 29.700 -0.068 0.000 0.745 128 E HN 0.629 nan 8.360 nan 0.000 0.477 129 D N 0.271 120.614 120.400 -0.096 0.000 2.348 129 D HA -0.172 4.468 4.640 -0.000 0.000 0.216 129 D C 1.047 177.283 176.300 -0.107 0.000 0.970 129 D CA 0.465 54.413 54.000 -0.086 0.000 0.889 129 D CB -0.368 40.393 40.800 -0.065 0.000 0.912 129 D HN 0.394 nan 8.370 nan 0.000 0.524 130 L N -1.462 119.668 121.223 -0.155 0.000 3.843 130 L HA -0.305 4.035 4.340 -0.000 0.000 0.411 130 L C 1.058 177.828 176.870 -0.166 0.000 1.205 130 L CA 0.474 55.212 54.840 -0.170 0.000 0.945 130 L CB -1.536 40.461 42.059 -0.102 0.000 1.929 130 L HN 0.197 nan 8.230 nan 0.000 0.934 131 R N -1.420 118.963 120.500 -0.194 0.000 2.561 131 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 131 R C 0.871 177.067 176.300 -0.173 0.000 0.885 131 R CA 0.930 56.951 56.100 -0.133 0.000 1.002 131 R CB 0.770 31.035 30.300 -0.059 0.000 1.432 131 R HN 0.493 nan 8.270 nan 0.000 0.651 132 T N -2.115 112.303 114.554 -0.227 0.000 2.940 132 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 132 T C -0.933 173.582 174.700 -0.307 0.000 1.045 132 T CA -0.706 61.306 62.100 -0.147 0.000 1.018 132 T CB 1.651 70.514 68.868 -0.008 0.000 1.151 132 T HN 0.092 nan 8.240 nan 0.000 0.529 133 W N -0.351 121.028 121.300 0.132 0.000 2.864 133 W HA 0.587 5.247 4.660 -0.000 0.000 0.343 133 W C -0.596 175.979 176.519 0.094 0.000 1.109 133 W CA -0.782 56.651 57.345 0.146 0.000 1.192 133 W CB 2.117 31.688 29.460 0.185 0.000 1.426 133 W HN 0.612 nan 8.180 nan 0.000 0.529 134 T N 2.328 117.094 114.554 0.353 0.000 2.770 134 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 134 T C -0.496 174.302 174.700 0.163 0.000 0.988 134 T CA -0.464 61.760 62.100 0.206 0.000 0.957 134 T CB 0.886 69.853 68.868 0.165 0.000 0.930 134 T HN 0.478 nan 8.240 nan 0.000 0.443 135 A N 2.581 125.446 122.820 0.076 0.000 2.256 135 A HA 0.774 5.093 4.320 -0.000 0.000 0.317 135 A C 1.247 178.813 177.584 -0.030 0.000 1.318 135 A CA -0.461 51.554 52.037 -0.037 0.000 0.894 135 A CB 0.300 19.238 19.000 -0.103 0.000 1.165 135 A HN 0.981 nan 8.150 nan 0.000 0.525 136 A N 3.135 125.938 122.820 -0.028 0.000 1.885 136 A HA -0.066 4.253 4.320 -0.000 0.000 0.215 136 A C 1.049 178.646 177.584 0.023 0.000 1.255 136 A CA 2.345 54.400 52.037 0.030 0.000 0.692 136 A CB -0.855 18.195 19.000 0.083 0.000 0.842 136 A HN 0.904 nan 8.150 nan 0.000 0.465 137 D N -3.579 116.835 120.400 0.024 0.000 2.589 137 D HA 0.418 5.058 4.640 -0.000 0.000 0.268 137 D C 1.048 177.342 176.300 -0.010 0.000 1.182 137 D CA -0.561 53.471 54.000 0.055 0.000 1.087 137 D CB -0.053 40.849 40.800 0.170 0.000 1.186 137 D HN 0.056 nan 8.370 nan 0.000 0.620 138 M N -0.360 119.248 119.600 0.013 0.000 2.200 138 M HA 0.087 4.566 4.480 -0.000 0.000 0.265 138 M C 2.032 178.253 176.300 -0.132 0.000 1.066 138 M CA 1.270 56.539 55.300 -0.052 0.000 1.127 138 M CB -1.401 31.179 32.600 -0.032 0.000 1.379 138 M HN 0.646 nan 8.290 nan 0.000 0.420 139 A N 0.308 123.052 122.820 -0.127 0.000 1.865 139 A HA -0.070 4.249 4.320 -0.000 0.000 0.217 139 A C 2.355 179.817 177.584 -0.204 0.000 1.191 139 A CA 2.290 54.176 52.037 -0.250 0.000 0.623 139 A CB -1.055 17.632 19.000 -0.521 0.000 0.826 139 A HN 0.475 nan 8.150 nan 0.000 0.444 140 A N -1.426 121.167 122.820 -0.379 0.000 2.076 140 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 140 A C 2.047 179.370 177.584 -0.434 0.000 1.160 140 A CA 2.032 53.565 52.037 -0.841 0.000 0.653 140 A CB -0.469 17.842 19.000 -1.149 0.000 0.801 140 A HN 0.546 nan 8.150 nan 0.000 0.455 141 Q N 0.009 119.646 119.800 -0.273 0.000 2.135 141 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 141 Q C 1.761 177.642 176.000 -0.198 0.000 0.981 141 Q CA 1.728 57.417 55.803 -0.189 0.000 0.856 141 Q CB -0.435 28.222 28.738 -0.136 0.000 0.902 141 Q HN 0.761 nan 8.270 nan 0.000 0.425 142 I N -0.758 119.670 120.570 -0.237 0.000 2.142 142 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 142 I C 2.015 178.020 176.117 -0.187 0.000 1.078 142 I CA 1.590 62.747 61.300 -0.239 0.000 1.343 142 I CB -0.617 37.121 38.000 -0.437 0.000 1.046 142 I HN 0.211 nan 8.210 nan 0.000 0.405 143 T N 0.547 114.979 114.554 -0.203 0.000 2.652 143 T HA -0.258 4.091 4.350 -0.000 0.000 0.267 143 T C 2.009 176.372 174.700 -0.561 0.000 1.039 143 T CA 1.599 63.441 62.100 -0.430 0.000 1.153 143 T CB -0.413 68.103 68.868 -0.587 0.000 0.863 143 T HN 0.310 nan 8.240 nan 0.000 0.428 144 R N 0.994 121.217 120.500 -0.462 0.000 2.113 144 R HA -0.190 4.149 4.340 -0.000 0.000 0.244 144 R C 2.546 178.781 176.300 -0.109 0.000 1.142 144 R CA 1.854 57.771 56.100 -0.306 0.000 0.953 144 R CB -0.269 29.947 30.300 -0.140 0.000 0.860 144 R HN 0.306 nan 8.270 nan 0.000 0.438 145 R N 0.818 121.266 120.500 -0.087 0.000 2.082 145 R HA -0.173 4.166 4.340 -0.000 0.000 0.234 145 R C 2.437 178.756 176.300 0.031 0.000 1.136 145 R CA 2.535 58.625 56.100 -0.018 0.000 0.935 145 R CB -0.205 30.068 30.300 -0.046 0.000 0.842 145 R HN 0.379 nan 8.270 nan 0.000 0.430 146 K N -1.226 119.193 120.400 0.031 0.000 2.211 146 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 146 K C 1.689 178.424 176.600 0.225 0.000 1.050 146 K CA 1.267 57.619 56.287 0.109 0.000 0.945 146 K CB -0.259 32.311 32.500 0.118 0.000 0.732 146 K HN 0.236 nan 8.250 nan 0.000 0.451 147 W N 2.474 123.696 121.300 -0.130 0.000 2.436 147 W HA 0.059 4.719 4.660 -0.000 0.000 0.284 147 W C 1.812 178.330 176.519 -0.002 0.000 1.225 147 W CA 0.515 57.762 57.345 -0.163 0.000 1.271 147 W CB -0.232 28.937 29.460 -0.485 0.000 1.114 147 W HN 0.231 nan 8.180 nan 0.000 0.559 148 E N -0.508 119.844 120.200 0.253 0.000 2.107 148 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 148 E C 1.958 178.660 176.600 0.171 0.000 0.982 148 E CA 1.093 57.654 56.400 0.268 0.000 0.809 148 E CB -0.107 29.724 29.700 0.218 0.000 0.756 148 E HN 0.110 nan 8.360 nan 0.000 0.459 149 Q N 0.328 120.200 119.800 0.121 0.000 2.046 149 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 149 Q C 1.772 177.804 176.000 0.054 0.000 0.975 149 Q CA 1.655 57.503 55.803 0.074 0.000 0.836 149 Q CB -0.104 28.666 28.738 0.053 0.000 0.896 149 Q HN 0.242 nan 8.270 nan 0.000 0.428 150 A N -0.922 121.924 122.820 0.043 0.000 2.238 150 A HA 0.339 4.659 4.320 -0.000 0.000 0.208 150 A C 1.253 178.819 177.584 -0.029 0.000 1.177 150 A CA 0.703 52.726 52.037 -0.022 0.000 0.804 150 A CB -0.676 18.271 19.000 -0.087 0.000 0.823 150 A HN 0.483 nan 8.150 nan 0.000 0.482 151 G N -1.339 107.493 108.800 0.053 0.000 2.246 151 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.273 151 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.273 151 G C 0.989 175.933 174.900 0.073 0.000 1.055 151 G CA 0.771 45.923 45.100 0.087 0.000 0.851 151 G HN 1.341 nan 8.290 nan 0.000 0.500 152 A N -0.172 122.690 122.820 0.071 0.000 1.908 152 A HA 0.254 4.573 4.320 -0.000 0.000 0.218 152 A C 2.879 180.660 177.584 0.328 0.000 1.181 152 A CA 2.599 54.601 52.037 -0.059 0.000 0.627 152 A CB -0.791 18.000 19.000 -0.349 0.000 0.818 152 A HN 1.966 nan 8.150 nan 0.000 0.445 153 A N -0.177 123.021 122.820 0.630 0.000 1.917 153 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 153 A C 1.869 179.570 177.584 0.195 0.000 1.182 153 A CA 2.157 54.419 52.037 0.375 0.000 0.633 153 A CB -0.542 18.519 19.000 0.101 0.000 0.819 153 A HN 0.495 nan 8.150 nan 0.000 0.448 154 E N -1.474 118.812 120.200 0.144 0.000 2.106 154 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 154 E C 1.697 178.341 176.600 0.073 0.000 0.984 154 E CA 1.224 57.674 56.400 0.083 0.000 0.806 154 E CB -0.545 29.194 29.700 0.064 0.000 0.750 154 E HN 0.796 nan 8.360 nan 0.000 0.458 155 Y N -0.241 119.996 120.300 -0.104 0.000 2.070 155 Y HA -0.356 4.194 4.550 -0.000 0.000 0.280 155 Y C 1.753 177.559 175.900 -0.156 0.000 1.148 155 Y CA 1.802 59.765 58.100 -0.227 0.000 1.125 155 Y CB -0.244 37.927 38.460 -0.482 0.000 0.975 155 Y HN 0.056 nan 8.280 nan 0.000 0.492 156 Y N 0.009 120.370 120.300 0.101 0.000 2.200 156 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 156 Y C 2.705 178.623 175.900 0.030 0.000 1.137 156 Y CA 1.605 59.727 58.100 0.037 0.000 1.163 156 Y CB -1.019 37.546 38.460 0.174 0.000 0.988 156 Y HN 0.091 nan 8.280 nan 0.000 0.518 157 R N 0.816 121.421 120.500 0.175 0.000 2.113 157 R HA -0.266 4.074 4.340 -0.000 0.000 0.244 157 R C 2.379 178.697 176.300 0.030 0.000 1.142 157 R CA 1.773 57.914 56.100 0.070 0.000 0.953 157 R CB -0.662 29.656 30.300 0.029 0.000 0.860 157 R HN 0.298 nan 8.270 nan 0.000 0.438 158 A N 0.007 122.828 122.820 0.002 0.000 1.915 158 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 158 A C 2.122 179.707 177.584 0.001 0.000 1.198 158 A CA 1.861 53.881 52.037 -0.028 0.000 0.647 158 A CB -1.113 17.835 19.000 -0.086 0.000 0.825 158 A HN 0.717 nan 8.150 nan 0.000 0.456 159 Y N -0.068 120.166 120.300 -0.109 0.000 2.153 159 Y HA -0.086 4.464 4.550 -0.000 0.000 0.289 159 Y C 1.972 177.868 175.900 -0.005 0.000 1.127 159 Y CA 1.372 59.425 58.100 -0.078 0.000 1.131 159 Y CB -0.422 37.957 38.460 -0.135 0.000 0.995 159 Y HN 0.157 nan 8.280 nan 0.000 0.505 160 L N 1.211 122.363 121.223 -0.118 0.000 2.021 160 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 160 L C 2.321 179.088 176.870 -0.173 0.000 1.074 160 L CA 2.036 56.771 54.840 -0.175 0.000 0.760 160 L CB -1.564 40.502 42.059 0.012 0.000 0.889 160 L HN 0.414 nan 8.230 nan 0.000 0.433 161 E N -1.485 118.650 120.200 -0.108 0.000 2.150 161 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 161 E C 1.970 178.510 176.600 -0.100 0.000 0.985 161 E CA 0.980 57.328 56.400 -0.086 0.000 0.814 161 E CB -0.065 29.599 29.700 -0.059 0.000 0.752 161 E HN 0.608 nan 8.360 nan 0.000 0.466 162 G N 0.290 109.018 108.800 -0.121 0.000 2.682 162 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.200 162 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.200 162 G C 1.205 176.047 174.900 -0.097 0.000 1.179 162 G CA 0.196 45.237 45.100 -0.099 0.000 0.718 162 G HN 0.144 nan 8.290 nan 0.000 0.685 163 E N 0.064 120.220 120.200 -0.072 0.000 2.070 163 E HA -0.227 4.122 4.350 -0.000 0.000 0.197 163 E C 2.423 179.049 176.600 0.042 0.000 1.004 163 E CA 1.828 58.271 56.400 0.072 0.000 0.805 163 E CB -0.394 29.456 29.700 0.250 0.000 0.744 163 E HN 0.385 nan 8.360 nan 0.000 0.451 164 c N -0.104 118.231 118.600 -0.442 0.000 2.418 164 c HA -0.156 4.414 4.570 -0.000 0.000 0.280 164 c C 2.630 176.735 174.090 0.026 0.000 1.223 164 c CA 1.290 57.451 56.329 -0.281 0.000 1.736 164 c CB -1.164 41.058 42.510 -0.480 0.000 2.056 164 c HN 0.422 nan 8.230 nan 0.000 0.459 165 V N 1.536 121.425 119.914 -0.041 0.000 2.317 165 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 165 V C 2.546 178.644 176.094 0.007 0.000 1.065 165 V CA 2.705 65.013 62.300 0.015 0.000 1.049 165 V CB -1.070 30.732 31.823 -0.037 0.000 0.651 165 V HN 0.658 nan 8.190 nan 0.000 0.450 166 E N -1.234 118.930 120.200 -0.060 0.000 2.051 166 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 166 E C 2.050 178.527 176.600 -0.206 0.000 0.991 166 E CA 1.858 58.157 56.400 -0.169 0.000 0.799 166 E CB -0.252 29.314 29.700 -0.224 0.000 0.748 166 E HN 0.743 nan 8.360 nan 0.000 0.449 167 W N 0.807 122.028 121.300 -0.131 0.000 2.388 167 W HA -0.098 4.562 4.660 -0.000 0.000 0.294 167 W C 2.187 178.436 176.519 -0.450 0.000 1.212 167 W CA 0.192 57.344 57.345 -0.322 0.000 1.271 167 W CB -0.442 28.895 29.460 -0.205 0.000 1.126 167 W HN 0.121 nan 8.180 nan 0.000 0.535 168 L N -0.061 121.232 121.223 0.116 0.000 2.129 168 L HA -0.252 4.087 4.340 -0.000 0.000 0.212 168 L C 2.030 178.893 176.870 -0.011 0.000 1.087 168 L CA 2.148 57.082 54.840 0.156 0.000 0.757 168 L CB -1.124 41.050 42.059 0.192 0.000 0.896 168 L HN 0.026 nan 8.230 nan 0.000 0.434 169 H N -1.091 117.886 119.070 -0.155 0.000 2.363 169 H HA -0.033 4.522 4.556 -0.000 0.000 0.301 169 H C 2.360 177.542 175.328 -0.243 0.000 1.074 169 H CA 1.665 57.592 56.048 -0.202 0.000 1.354 169 H CB 0.062 29.706 29.762 -0.196 0.000 1.397 169 H HN 0.203 nan 8.280 nan 0.000 0.516 170 R N -0.167 120.195 120.500 -0.229 0.000 2.113 170 R HA -0.211 4.128 4.340 -0.000 0.000 0.244 170 R C 1.592 177.809 176.300 -0.139 0.000 1.142 170 R CA 1.902 57.830 56.100 -0.286 0.000 0.953 170 R CB -0.518 29.472 30.300 -0.517 0.000 0.860 170 R HN 0.338 nan 8.270 nan 0.000 0.438 171 Y N 0.071 120.369 120.300 -0.003 0.000 2.242 171 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 171 Y C 2.053 177.674 175.900 -0.465 0.000 1.137 171 Y CA 0.763 58.799 58.100 -0.106 0.000 1.181 171 Y CB -0.598 37.861 38.460 -0.002 0.000 0.989 171 Y HN 0.039 nan 8.280 nan 0.000 0.527 172 L N -0.151 120.914 121.223 -0.263 0.000 2.201 172 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 172 L C 2.149 178.776 176.870 -0.404 0.000 1.105 172 L CA 1.391 55.977 54.840 -0.424 0.000 0.775 172 L CB -0.419 41.310 42.059 -0.549 0.000 0.913 172 L HN 0.202 nan 8.230 nan 0.000 0.440 173 K N -0.341 119.874 120.400 -0.309 0.000 2.116 173 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 173 K C 1.685 178.146 176.600 -0.231 0.000 1.052 173 K CA 0.758 56.906 56.287 -0.232 0.000 0.952 173 K CB -0.133 32.272 32.500 -0.157 0.000 0.729 173 K HN 0.183 nan 8.250 nan 0.000 0.446 174 N N 0.535 119.086 118.700 -0.248 0.000 2.430 174 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 174 N C 0.551 175.848 175.510 -0.354 0.000 1.032 174 N CA 0.966 53.904 53.050 -0.186 0.000 0.893 174 N CB 0.083 38.582 38.487 0.019 0.000 0.957 174 N HN 0.266 nan 8.380 nan 0.000 0.442 175 G N 0.000 108.414 108.800 -0.643 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 44.721 45.100 -0.632 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925