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 1kp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTILKHLPVG QRIGIAFSGG LDTSAALLWM RQKGAVPYAY TANLGQPDEE DATA SEQUENCE DYDAIPRRAM EYGAENARLI DCRKQLVAEG IAAIQCGAFH NTTGGLTYFN DATA SEQUENCE TTPLGRAVTG TMLVAAMKED GVNIWGDGST YKGNDIERFY RYGLLTNAEL DATA SEQUENCE QIYKPWLDTD FIDELGGRHE MSEFMIACGF DYXXXXEKAY STDSNMLGAT DATA SEQUENCE HEAKDLEYLN SSVKIVNPIM GVKFWDESVK IPAEEVTVRF EQGHPVALNG DATA SEQUENCE KTFSDDVEMM LEANRIGGRH GLGMSDQIEN RIIEAKSRGI YEAPGMALLH DATA SEQUENCE IAYERLLTGI HNEDTIEQYH AHGRQLGRLL YQGRWFDSQA LMLRDSLQRW DATA SEQUENCE VASQITGEVT LELRRGNDYS ILNTVSENLT YKPERXXXXX XXXVFSPDDR DATA SEQUENCE IGQLTMRNLD ITDTREKLFG YAKTGLLSSS AASGVPQVEN LEN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.746 174.700 0.076 0.000 1.109 1 T CA 0.000 62.136 62.100 0.061 0.000 1.349 1 T CB 0.000 68.905 68.868 0.062 0.000 0.612 2 T N 0.489 115.104 114.554 0.101 0.000 2.953 2 T HA 0.349 4.698 4.350 -0.001 0.000 0.247 2 T C 0.861 175.662 174.700 0.169 0.000 1.029 2 T CA 0.502 62.679 62.100 0.129 0.000 1.144 2 T CB -0.006 68.973 68.868 0.185 0.000 0.870 2 T HN 0.447 nan 8.240 nan 0.000 0.446 3 I N 2.892 123.566 120.570 0.174 0.000 2.297 3 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 3 I C -0.652 175.546 176.117 0.134 0.000 1.033 3 I CA -0.483 60.921 61.300 0.173 0.000 1.253 3 I CB 0.850 38.930 38.000 0.133 0.000 1.396 3 I HN 0.069 nan 8.210 nan 0.000 0.476 4 L N 7.102 128.434 121.223 0.182 0.000 2.315 4 L HA 0.214 4.553 4.340 -0.001 0.000 0.283 4 L C 1.583 178.566 176.870 0.188 0.000 1.089 4 L CA -0.150 54.800 54.840 0.183 0.000 0.833 4 L CB 0.697 42.890 42.059 0.224 0.000 1.170 4 L HN 0.762 nan 8.230 nan 0.000 0.442 5 K N 3.060 123.477 120.400 0.029 0.000 2.217 5 K HA -0.014 4.305 4.320 -0.001 0.000 0.202 5 K C 0.730 177.198 176.600 -0.219 0.000 1.051 5 K CA 1.072 57.262 56.287 -0.161 0.000 0.952 5 K CB -0.352 31.938 32.500 -0.349 0.000 0.736 5 K HN 0.606 nan 8.250 nan 0.000 0.453 6 H N -1.616 117.597 119.070 0.239 0.000 2.679 6 H HA 0.368 4.923 4.556 -0.001 0.000 0.367 6 H C -0.857 174.521 175.328 0.083 0.000 1.162 6 H CA -1.908 54.279 56.048 0.232 0.000 1.181 6 H CB 1.436 31.273 29.762 0.126 0.000 1.693 6 H HN 0.154 nan 8.280 nan 0.000 0.538 7 L N 5.259 126.557 121.223 0.125 0.000 2.628 7 L HA 0.057 4.396 4.340 -0.001 0.000 0.274 7 L C -1.796 174.900 176.870 -0.291 0.000 1.209 7 L CA -0.646 53.925 54.840 -0.449 0.000 0.930 7 L CB 0.229 42.243 42.059 -0.074 0.000 1.183 7 L HN 0.398 nan 8.230 nan 0.000 0.492 8 P HA 0.070 nan 4.420 nan 0.000 0.256 8 P C -0.445 176.775 177.300 -0.133 0.000 1.689 8 P CA -0.352 62.642 63.100 -0.176 0.000 1.124 8 P CB 0.346 31.959 31.700 -0.146 0.000 1.766 9 V N 2.923 122.775 119.914 -0.103 0.000 2.720 9 V HA 0.078 4.197 4.120 -0.001 0.000 0.307 9 V C 1.943 178.004 176.094 -0.055 0.000 1.071 9 V CA 1.872 64.121 62.300 -0.085 0.000 1.199 9 V CB -0.399 31.381 31.823 -0.072 0.000 0.900 9 V HN 0.910 nan 8.190 nan 0.000 0.494 10 G N 3.125 111.897 108.800 -0.046 0.000 2.212 10 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.266 10 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.266 10 G C 0.231 175.131 174.900 0.000 0.000 0.978 10 G CA 0.376 45.464 45.100 -0.020 0.000 0.632 10 G HN 0.693 nan 8.290 nan 0.000 0.537 11 Q N 0.193 119.989 119.800 -0.008 0.000 2.230 11 Q HA 0.490 4.829 4.340 -0.001 0.000 0.248 11 Q C 0.281 176.315 176.000 0.056 0.000 0.915 11 Q CA -0.642 55.170 55.803 0.015 0.000 0.900 11 Q CB 1.015 29.749 28.738 -0.006 0.000 1.229 11 Q HN 0.442 nan 8.270 nan 0.000 0.439 12 R N 1.798 122.352 120.500 0.089 0.000 2.316 12 R HA 0.329 4.668 4.340 -0.001 0.000 0.314 12 R C -0.286 176.093 176.300 0.132 0.000 1.069 12 R CA 0.224 56.427 56.100 0.173 0.000 0.959 12 R CB 0.183 30.530 30.300 0.077 0.000 0.987 12 R HN 0.441 nan 8.270 nan 0.000 0.446 13 I N 1.541 122.237 120.570 0.211 0.000 2.436 13 I HA 0.306 4.475 4.170 -0.001 0.000 0.289 13 I C 0.637 176.897 176.117 0.237 0.000 1.010 13 I CA -0.815 60.593 61.300 0.180 0.000 1.098 13 I CB 2.206 40.298 38.000 0.153 0.000 1.266 13 I HN 0.639 nan 8.210 nan 0.000 0.434 14 G N 7.100 116.007 108.800 0.178 0.000 2.353 14 G HA2 0.594 4.553 3.960 -0.001 0.000 0.284 14 G HA3 0.594 4.553 3.960 -0.001 0.000 0.284 14 G C -0.543 174.376 174.900 0.031 0.000 1.172 14 G CA -0.262 44.954 45.100 0.193 0.000 0.854 14 G HN 0.339 nan 8.290 nan 0.000 0.485 15 I N 1.799 122.429 120.570 0.101 0.000 2.436 15 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 15 I C 0.578 176.655 176.117 -0.066 0.000 1.010 15 I CA -1.431 59.843 61.300 -0.043 0.000 1.098 15 I CB 1.396 39.482 38.000 0.143 0.000 1.266 15 I HN 0.549 nan 8.210 nan 0.000 0.434 16 A N 6.892 129.451 122.820 -0.436 0.000 2.475 16 A HA 0.233 4.552 4.320 -0.001 0.000 0.293 16 A C -0.596 176.972 177.584 -0.026 0.000 1.252 16 A CA 0.017 51.862 52.037 -0.321 0.000 0.920 16 A CB -0.674 17.919 19.000 -0.678 0.000 1.125 16 A HN 0.477 nan 8.150 nan 0.000 0.528 17 F N 3.879 123.819 119.950 -0.017 0.000 2.350 17 F HA 0.309 4.836 4.527 -0.001 0.000 0.365 17 F C 1.444 177.283 175.800 0.065 0.000 1.122 17 F CA 0.036 58.058 58.000 0.037 0.000 1.139 17 F CB 1.238 40.274 39.000 0.060 0.000 1.220 17 F HN 0.562 nan 8.300 nan 0.000 0.499 18 S N 2.763 118.255 115.700 -0.347 0.000 2.458 18 S HA 0.262 4.731 4.470 -0.001 0.000 0.223 18 S C 1.629 176.013 174.600 -0.361 0.000 1.019 18 S CA 0.475 58.541 58.200 -0.224 0.000 0.937 18 S CB 0.053 63.160 63.200 -0.155 0.000 0.788 18 S HN 1.386 nan 8.310 nan 0.000 0.511 19 G N 0.573 108.826 108.800 -0.912 0.000 2.195 19 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.224 19 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.224 19 G C 0.493 175.204 174.900 -0.315 0.000 0.990 19 G CA -0.105 44.635 45.100 -0.599 0.000 0.639 19 G HN 1.005 nan 8.290 nan 0.000 0.514 20 G N -0.443 108.178 108.800 -0.299 0.000 2.683 20 G HA2 0.510 4.469 3.960 -0.001 0.000 0.260 20 G HA3 0.510 4.469 3.960 -0.001 0.000 0.260 20 G C 1.251 176.093 174.900 -0.097 0.000 1.238 20 G CA 0.245 45.259 45.100 -0.143 0.000 0.934 20 G HN 0.968 nan 8.290 nan 0.000 0.534 21 L N 0.388 121.593 121.223 -0.029 0.000 2.017 21 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 21 L C 2.837 179.750 176.870 0.071 0.000 1.073 21 L CA 3.156 58.006 54.840 0.016 0.000 0.745 21 L CB -1.096 40.983 42.059 0.034 0.000 0.894 21 L HN 0.770 nan 8.230 nan 0.000 0.432 22 D N -1.655 118.794 120.400 0.082 0.000 2.106 22 D HA -0.283 4.356 4.640 -0.001 0.000 0.191 22 D C 1.927 178.444 176.300 0.362 0.000 0.997 22 D CA 2.663 56.797 54.000 0.222 0.000 0.834 22 D CB -1.410 39.424 40.800 0.058 0.000 0.956 22 D HN 0.665 nan 8.370 nan 0.000 0.448 23 T N -3.031 111.627 114.554 0.173 0.000 2.985 23 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 23 T C 2.243 177.164 174.700 0.369 0.000 1.076 23 T CA 1.506 63.772 62.100 0.276 0.000 1.135 23 T CB 0.125 68.982 68.868 -0.018 0.000 0.890 23 T HN 0.261 nan 8.240 nan 0.000 0.480 24 S N 1.880 117.710 115.700 0.217 0.000 2.355 24 S HA 0.151 4.620 4.470 -0.001 0.000 0.222 24 S C 2.627 177.291 174.600 0.106 0.000 1.031 24 S CA 0.944 59.297 58.200 0.256 0.000 0.993 24 S CB -0.763 62.411 63.200 -0.043 0.000 0.859 24 S HN 0.745 nan 8.310 nan 0.000 0.453 25 A N 1.467 124.377 122.820 0.150 0.000 1.930 25 A HA 0.170 4.490 4.320 -0.001 0.000 0.217 25 A C 2.314 180.105 177.584 0.345 0.000 1.175 25 A CA 1.609 53.815 52.037 0.282 0.000 0.627 25 A CB -0.973 18.198 19.000 0.285 0.000 0.815 25 A HN 0.499 nan 8.150 nan 0.000 0.443 26 A N -0.367 122.611 122.820 0.263 0.000 1.930 26 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 26 A C 2.197 179.876 177.584 0.160 0.000 1.175 26 A CA 1.406 53.454 52.037 0.019 0.000 0.627 26 A CB -0.566 18.229 19.000 -0.342 0.000 0.815 26 A HN 0.570 nan 8.150 nan 0.000 0.443 27 L N -1.057 120.309 121.223 0.239 0.000 1.994 27 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 27 L C 2.447 179.442 176.870 0.210 0.000 1.071 27 L CA 1.661 56.625 54.840 0.206 0.000 0.745 27 L CB -0.255 41.930 42.059 0.211 0.000 0.892 27 L HN 0.404 nan 8.230 nan 0.000 0.431 28 L N -0.623 120.754 121.223 0.257 0.000 2.042 28 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 28 L C 2.136 179.244 176.870 0.397 0.000 1.076 28 L CA 2.088 57.099 54.840 0.286 0.000 0.749 28 L CB -0.929 41.289 42.059 0.264 0.000 0.893 28 L HN 0.486 nan 8.230 nan 0.000 0.432 29 W N -0.158 121.344 121.300 0.336 0.000 2.355 29 W HA -0.249 4.412 4.660 0.001 0.000 0.309 29 W C 2.474 179.069 176.519 0.126 0.000 1.206 29 W CA 2.146 59.644 57.345 0.255 0.000 1.284 29 W CB -0.193 29.309 29.460 0.070 0.000 1.145 29 W HN 0.106 nan 8.180 nan 0.000 0.502 30 M N -0.063 119.715 119.600 0.296 0.000 2.149 30 M HA -0.207 4.272 4.480 -0.001 0.000 0.261 30 M C 2.151 178.410 176.300 -0.069 0.000 1.064 30 M CA 1.849 57.197 55.300 0.080 0.000 1.102 30 M CB -0.517 32.184 32.600 0.168 0.000 1.369 30 M HN -0.071 nan 8.290 nan 0.000 0.408 31 R N 0.690 121.187 120.500 -0.004 0.000 2.062 31 R HA -0.121 4.218 4.340 -0.001 0.000 0.229 31 R C 2.004 178.259 176.300 -0.075 0.000 1.128 31 R CA 1.815 57.897 56.100 -0.030 0.000 0.960 31 R CB -0.779 29.528 30.300 0.011 0.000 0.855 31 R HN 0.434 nan 8.270 nan 0.000 0.432 32 Q N 0.066 119.827 119.800 -0.066 0.000 2.135 32 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 32 Q C 0.827 176.693 176.000 -0.224 0.000 0.981 32 Q CA 1.530 57.275 55.803 -0.096 0.000 0.856 32 Q CB 0.092 28.824 28.738 -0.011 0.000 0.902 32 Q HN 0.127 nan 8.270 nan 0.000 0.425 33 K N -1.117 119.028 120.400 -0.424 0.000 2.487 33 K HA 0.073 4.392 4.320 -0.001 0.000 0.192 33 K C 0.879 177.310 176.600 -0.283 0.000 1.027 33 K CA 0.815 56.814 56.287 -0.479 0.000 1.054 33 K CB 0.823 32.751 32.500 -0.954 0.000 0.824 33 K HN 0.461 nan 8.250 nan 0.000 0.510 34 G N 0.306 108.989 108.800 -0.195 0.000 2.184 34 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.206 34 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.206 34 G C 0.288 175.129 174.900 -0.100 0.000 0.995 34 G CA 0.027 45.051 45.100 -0.127 0.000 0.651 34 G HN 0.500 nan 8.290 nan 0.000 0.511 35 A N -0.419 122.337 122.820 -0.108 0.000 2.257 35 A HA 0.792 5.111 4.320 -0.001 0.000 0.289 35 A C 0.310 177.878 177.584 -0.026 0.000 1.095 35 A CA 0.145 52.143 52.037 -0.065 0.000 0.836 35 A CB 1.389 20.344 19.000 -0.075 0.000 1.111 35 A HN 1.091 nan 8.150 nan 0.000 0.497 36 V N 3.028 122.955 119.914 0.021 0.000 2.235 36 V HA 0.277 4.396 4.120 -0.001 0.000 0.266 36 V C -2.296 173.858 176.094 0.100 0.000 1.055 36 V CA -1.263 61.058 62.300 0.035 0.000 0.844 36 V CB 0.621 32.499 31.823 0.091 0.000 1.097 36 V HN 0.771 nan 8.190 nan 0.000 0.453 37 P HA 0.287 nan 4.420 nan 0.000 0.279 37 P C -1.429 175.861 177.300 -0.017 0.000 1.239 37 P CA -0.140 63.015 63.100 0.091 0.000 0.789 37 P CB 0.973 32.705 31.700 0.053 0.000 0.933 38 Y N 0.884 121.207 120.300 0.038 0.000 2.364 38 Y HA 0.539 5.088 4.550 -0.002 0.000 0.340 38 Y C 0.575 176.456 175.900 -0.033 0.000 0.975 38 Y CA -0.819 57.273 58.100 -0.013 0.000 1.089 38 Y CB 1.876 40.402 38.460 0.111 0.000 1.192 38 Y HN 0.422 nan 8.280 nan 0.000 0.454 39 A N 3.266 126.000 122.820 -0.143 0.000 2.305 39 A HA 0.783 5.102 4.320 -0.001 0.000 0.322 39 A C -1.887 175.508 177.584 -0.315 0.000 1.187 39 A CA -0.506 51.446 52.037 -0.141 0.000 0.825 39 A CB 0.244 19.038 19.000 -0.343 0.000 1.164 39 A HN 0.681 nan 8.150 nan 0.000 0.498 40 Y N 0.541 120.892 120.300 0.085 0.000 2.346 40 Y HA 0.476 5.025 4.550 -0.002 0.000 0.332 40 Y C 0.229 176.209 175.900 0.133 0.000 0.985 40 Y CA -0.420 57.736 58.100 0.093 0.000 1.112 40 Y CB 2.487 40.989 38.460 0.071 0.000 1.170 40 Y HN 0.573 nan 8.280 nan 0.000 0.447 41 T N 2.875 117.580 114.554 0.252 0.000 2.797 41 T HA 0.732 5.081 4.350 -0.001 0.000 0.279 41 T C -0.287 174.528 174.700 0.193 0.000 0.991 41 T CA -0.707 61.544 62.100 0.251 0.000 0.979 41 T CB 1.138 70.177 68.868 0.284 0.000 0.943 41 T HN 0.699 nan 8.240 nan 0.000 0.444 42 A N 3.481 126.412 122.820 0.184 0.000 2.289 42 A HA 0.547 4.867 4.320 -0.001 0.000 0.298 42 A C 0.313 177.884 177.584 -0.021 0.000 1.208 42 A CA -0.686 51.415 52.037 0.106 0.000 0.845 42 A CB 0.171 19.260 19.000 0.149 0.000 1.125 42 A HN 0.679 nan 8.150 nan 0.000 0.517 43 N N 2.861 121.407 118.700 -0.256 0.000 2.415 43 N HA 0.260 4.999 4.740 -0.001 0.000 0.246 43 N C -0.177 175.132 175.510 -0.334 0.000 1.078 43 N CA -0.116 52.462 53.050 -0.786 0.000 0.942 43 N CB 0.497 38.565 38.487 -0.698 0.000 1.140 43 N HN 0.605 nan 8.380 nan 0.000 0.501 44 L N 2.234 123.374 121.223 -0.138 0.000 2.857 44 L HA 0.322 4.662 4.340 -0.001 0.000 0.249 44 L C 1.221 178.140 176.870 0.082 0.000 1.172 44 L CA -0.151 54.708 54.840 0.032 0.000 0.980 44 L CB 0.112 42.241 42.059 0.115 0.000 1.299 44 L HN 0.747 nan 8.230 nan 0.000 0.535 45 G N 1.119 109.982 108.800 0.106 0.000 2.246 45 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.273 45 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.273 45 G C 0.237 175.263 174.900 0.210 0.000 1.055 45 G CA 0.270 45.471 45.100 0.169 0.000 0.851 45 G HN 0.488 nan 8.290 nan 0.000 0.500 46 Q N 0.264 120.253 119.800 0.315 0.000 2.269 46 Q HA 0.153 4.492 4.340 -0.001 0.000 0.300 46 Q C -0.109 175.962 176.000 0.118 0.000 1.070 46 Q CA -0.488 55.423 55.803 0.180 0.000 0.957 46 Q CB 0.817 29.637 28.738 0.137 0.000 1.131 46 Q HN 0.296 nan 8.270 nan 0.000 0.377 47 P HA -0.174 nan 4.420 nan 0.000 0.216 47 P C 0.036 177.367 177.300 0.051 0.000 1.150 47 P CA 1.354 64.497 63.100 0.071 0.000 0.837 47 P CB 0.079 31.823 31.700 0.073 0.000 0.786 48 D N -0.757 119.666 120.400 0.039 0.000 2.460 48 D HA 0.100 4.740 4.640 -0.001 0.000 0.229 48 D C 0.001 176.280 176.300 -0.035 0.000 1.170 48 D CA -0.188 53.822 54.000 0.016 0.000 0.827 48 D CB -0.390 40.430 40.800 0.032 0.000 0.973 48 D HN 0.139 nan 8.370 nan 0.000 0.496 49 E N 0.674 120.833 120.200 -0.068 0.000 2.155 49 E HA 0.224 4.573 4.350 -0.001 0.000 0.264 49 E C -0.039 176.490 176.600 -0.117 0.000 0.886 49 E CA -0.395 55.886 56.400 -0.197 0.000 0.752 49 E CB 1.229 30.623 29.700 -0.510 0.000 1.133 49 E HN 0.034 nan 8.360 nan 0.000 0.414 50 E N 2.880 123.031 120.200 -0.082 0.000 2.489 50 E HA 0.066 4.415 4.350 -0.001 0.000 0.204 50 E C -0.420 176.183 176.600 0.006 0.000 1.006 50 E CA 0.118 56.511 56.400 -0.012 0.000 0.936 50 E CB 0.677 30.377 29.700 0.002 0.000 1.002 50 E HN 0.289 nan 8.360 nan 0.000 0.488 51 D N -0.588 119.788 120.400 -0.039 0.000 2.621 51 D HA 0.088 4.727 4.640 -0.001 0.000 0.274 51 D C -0.078 176.239 176.300 0.028 0.000 1.215 51 D CA -0.401 53.609 54.000 0.017 0.000 0.810 51 D CB -0.275 40.533 40.800 0.015 0.000 1.248 51 D HN -0.040 nan 8.370 nan 0.000 0.517 52 Y N 0.389 120.715 120.300 0.044 0.000 2.333 52 Y HA -0.142 4.407 4.550 -0.002 0.000 0.290 52 Y C 1.798 177.730 175.900 0.053 0.000 1.144 52 Y CA 0.954 59.086 58.100 0.053 0.000 1.228 52 Y CB 0.334 38.826 38.460 0.053 0.000 0.985 52 Y HN 0.261 nan 8.280 nan 0.000 0.542 53 D N -0.459 120.058 120.400 0.194 0.000 2.218 53 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 53 D C 2.108 178.459 176.300 0.086 0.000 0.976 53 D CA 1.181 55.253 54.000 0.119 0.000 0.853 53 D CB -0.254 40.595 40.800 0.083 0.000 0.939 53 D HN 0.367 nan 8.370 nan 0.000 0.481 54 A N 0.161 123.028 122.820 0.078 0.000 2.067 54 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 54 A C 2.250 179.881 177.584 0.077 0.000 1.156 54 A CA 0.278 52.348 52.037 0.055 0.000 0.683 54 A CB -0.398 18.626 19.000 0.040 0.000 0.808 54 A HN 0.178 nan 8.150 nan 0.000 0.455 55 I N 0.116 120.762 120.570 0.126 0.000 2.142 55 I HA -0.166 4.003 4.170 -0.001 0.000 0.240 55 I C -0.590 175.649 176.117 0.202 0.000 1.078 55 I CA 1.375 62.801 61.300 0.211 0.000 1.343 55 I CB -1.296 36.855 38.000 0.251 0.000 1.046 55 I HN 0.179 nan 8.210 nan 0.000 0.405 56 P HA -0.114 nan 4.420 nan 0.000 0.220 56 P C 1.427 178.678 177.300 -0.082 0.000 1.148 56 P CA 1.349 64.447 63.100 -0.003 0.000 0.803 56 P CB -0.082 31.615 31.700 -0.004 0.000 0.782 57 R N -0.387 120.086 120.500 -0.045 0.000 2.081 57 R HA -0.036 4.303 4.340 -0.001 0.000 0.235 57 R C 2.403 178.603 176.300 -0.166 0.000 1.131 57 R CA 1.183 57.229 56.100 -0.089 0.000 0.960 57 R CB -0.419 29.851 30.300 -0.052 0.000 0.856 57 R HN 0.202 nan 8.270 nan 0.000 0.436 58 R N 0.295 120.715 120.500 -0.132 0.000 2.120 58 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 58 R C 2.298 178.352 176.300 -0.409 0.000 1.123 58 R CA 1.214 57.142 56.100 -0.286 0.000 0.975 58 R CB -0.317 29.991 30.300 0.013 0.000 0.866 58 R HN 0.209 nan 8.270 nan 0.000 0.446 59 A N 1.230 123.845 122.820 -0.342 0.000 1.902 59 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 59 A C 2.171 179.516 177.584 -0.398 0.000 1.181 59 A CA 1.204 52.850 52.037 -0.651 0.000 0.623 59 A CB -0.269 18.159 19.000 -0.953 0.000 0.818 59 A HN 0.087 nan 8.150 nan 0.000 0.443 60 M N -0.683 118.729 119.600 -0.313 0.000 2.117 60 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 60 M C 2.051 178.216 176.300 -0.225 0.000 1.065 60 M CA 1.909 57.069 55.300 -0.233 0.000 1.114 60 M CB -1.361 31.133 32.600 -0.177 0.000 1.361 60 M HN 0.711 nan 8.290 nan 0.000 0.408 61 E N -0.294 119.712 120.200 -0.323 0.000 2.153 61 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 61 E C 1.191 177.555 176.600 -0.393 0.000 0.988 61 E CA 1.230 57.420 56.400 -0.349 0.000 0.811 61 E CB 0.031 29.425 29.700 -0.510 0.000 0.746 61 E HN 0.482 nan 8.360 nan 0.000 0.466 62 Y N -1.029 119.097 120.300 -0.290 0.000 2.490 62 Y HA 0.295 4.844 4.550 -0.002 0.000 0.281 62 Y C 1.483 177.298 175.900 -0.141 0.000 1.174 62 Y CA 0.514 58.418 58.100 -0.326 0.000 1.295 62 Y CB 0.885 39.180 38.460 -0.274 0.000 1.062 62 Y HN 0.232 nan 8.280 nan 0.000 0.522 63 G N -1.117 107.673 108.800 -0.017 0.000 2.227 63 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.168 63 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.168 63 G C 0.321 175.160 174.900 -0.102 0.000 1.006 63 G CA -0.414 44.672 45.100 -0.023 0.000 0.684 63 G HN 0.517 nan 8.290 nan 0.000 0.489 64 A N 0.337 123.055 122.820 -0.169 0.000 2.511 64 A HA 0.593 4.912 4.320 -0.001 0.000 0.242 64 A C 1.259 178.669 177.584 -0.289 0.000 1.069 64 A CA 1.340 53.230 52.037 -0.245 0.000 0.763 64 A CB 0.508 19.322 19.000 -0.311 0.000 1.001 64 A HN 0.494 nan 8.150 nan 0.000 0.498 65 E N 1.867 121.802 120.200 -0.441 0.000 2.072 65 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 65 E C 0.607 176.950 176.600 -0.428 0.000 0.985 65 E CA 1.749 57.836 56.400 -0.521 0.000 0.801 65 E CB 0.068 29.170 29.700 -0.997 0.000 0.750 65 E HN 0.814 nan 8.360 nan 0.000 0.452 66 N N -1.812 116.615 118.700 -0.455 0.000 2.598 66 N HA 0.497 5.237 4.740 -0.001 0.000 0.263 66 N C -2.036 173.319 175.510 -0.259 0.000 1.254 66 N CA -0.152 52.750 53.050 -0.247 0.000 0.863 66 N CB 1.441 39.870 38.487 -0.096 0.000 1.586 66 N HN 0.045 nan 8.380 nan 0.000 0.491 67 A N 2.121 124.805 122.820 -0.227 0.000 2.398 67 A HA 0.706 5.025 4.320 -0.001 0.000 0.301 67 A C -1.099 176.359 177.584 -0.209 0.000 1.041 67 A CA -0.555 51.323 52.037 -0.264 0.000 0.711 67 A CB 1.374 20.231 19.000 -0.239 0.000 1.240 67 A HN 0.708 nan 8.150 nan 0.000 0.420 68 R N 0.520 120.867 120.500 -0.255 0.000 2.807 68 R HA 0.658 4.998 4.340 -0.001 0.000 0.276 68 R C -1.567 174.726 176.300 -0.013 0.000 0.979 68 R CA -0.895 55.133 56.100 -0.120 0.000 0.928 68 R CB 2.245 32.475 30.300 -0.117 0.000 1.191 68 R HN 0.539 nan 8.270 nan 0.000 0.471 69 L N 3.178 124.419 121.223 0.030 0.000 2.298 69 L HA 0.442 4.781 4.340 -0.001 0.000 0.284 69 L C -1.187 175.715 176.870 0.054 0.000 1.013 69 L CA -0.418 54.458 54.840 0.060 0.000 0.824 69 L CB 1.161 43.251 42.059 0.052 0.000 1.221 69 L HN 0.467 nan 8.230 nan 0.000 0.418 70 I N 4.076 124.693 120.570 0.077 0.000 2.312 70 I HA 0.258 4.427 4.170 -0.001 0.000 0.290 70 I C -0.117 176.005 176.117 0.007 0.000 1.008 70 I CA -0.468 60.874 61.300 0.071 0.000 1.226 70 I CB 1.117 39.195 38.000 0.130 0.000 1.371 70 I HN 0.562 nan 8.210 nan 0.000 0.468 71 D N 5.348 125.739 120.400 -0.015 0.000 2.343 71 D HA 0.159 4.798 4.640 -0.001 0.000 0.255 71 D C 0.221 176.506 176.300 -0.024 0.000 1.187 71 D CA -0.006 53.961 54.000 -0.055 0.000 0.875 71 D CB 0.892 41.664 40.800 -0.045 0.000 1.136 71 D HN 0.535 nan 8.370 nan 0.000 0.469 72 C N 3.984 123.263 119.300 -0.035 0.000 3.243 72 C HA 0.249 4.708 4.460 -0.001 0.000 0.286 72 C C 2.142 177.130 174.990 -0.004 0.000 1.373 72 C CA -0.455 58.563 59.018 0.000 0.000 1.749 72 C CB -0.619 27.137 27.740 0.026 0.000 2.313 72 C HN 0.667 nan 8.230 nan 0.000 0.644 73 R N 1.939 122.424 120.500 -0.026 0.000 2.091 73 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 73 R C 2.192 178.492 176.300 -0.000 0.000 1.136 73 R CA 1.490 57.581 56.100 -0.016 0.000 0.959 73 R CB -0.177 30.106 30.300 -0.028 0.000 0.856 73 R HN 0.525 nan 8.270 nan 0.000 0.437 74 K N 0.858 121.259 120.400 0.003 0.000 2.026 74 K HA -0.237 4.082 4.320 -0.001 0.000 0.208 74 K C 2.012 178.630 176.600 0.028 0.000 1.048 74 K CA 1.758 58.052 56.287 0.013 0.000 0.929 74 K CB 0.114 32.622 32.500 0.013 0.000 0.713 74 K HN 0.031 nan 8.250 nan 0.000 0.439 75 Q N 0.741 120.561 119.800 0.034 0.000 2.079 75 Q HA -0.122 4.217 4.340 -0.001 0.000 0.200 75 Q C 1.947 177.985 176.000 0.064 0.000 0.974 75 Q CA 1.179 57.015 55.803 0.056 0.000 0.840 75 Q CB -0.312 28.459 28.738 0.055 0.000 0.898 75 Q HN 0.286 nan 8.270 nan 0.000 0.430 76 L N -0.268 120.978 121.223 0.039 0.000 1.989 76 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 76 L C 1.903 178.788 176.870 0.024 0.000 1.071 76 L CA 1.615 56.470 54.840 0.025 0.000 0.749 76 L CB -0.631 41.435 42.059 0.011 0.000 0.890 76 L HN 0.082 nan 8.230 nan 0.000 0.431 77 V N 0.108 120.034 119.914 0.020 0.000 2.515 77 V HA -0.237 3.882 4.120 -0.001 0.000 0.250 77 V C 2.797 178.918 176.094 0.045 0.000 1.058 77 V CA 1.427 63.736 62.300 0.015 0.000 1.064 77 V CB -1.319 30.502 31.823 -0.004 0.000 0.675 77 V HN 0.628 nan 8.190 nan 0.000 0.461 78 A N -0.246 122.613 122.820 0.066 0.000 1.902 78 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 78 A C 2.204 179.869 177.584 0.135 0.000 1.181 78 A CA 1.625 53.721 52.037 0.097 0.000 0.623 78 A CB -0.363 18.696 19.000 0.098 0.000 0.818 78 A HN 0.508 nan 8.150 nan 0.000 0.443 79 E N -0.366 119.925 120.200 0.152 0.000 2.107 79 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 79 E C 2.170 178.855 176.600 0.141 0.000 0.982 79 E CA 1.044 57.582 56.400 0.231 0.000 0.809 79 E CB -0.816 29.028 29.700 0.240 0.000 0.756 79 E HN 0.568 nan 8.360 nan 0.000 0.459 80 G N 1.356 110.192 108.800 0.059 0.000 2.418 80 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 80 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 80 G C 1.756 176.709 174.900 0.088 0.000 1.158 80 G CA 0.488 45.612 45.100 0.040 0.000 0.771 80 G HN 0.195 nan 8.290 nan 0.000 0.545 81 I N 1.270 121.892 120.570 0.088 0.000 2.315 81 I HA -0.135 4.035 4.170 -0.001 0.000 0.248 81 I C 3.261 179.436 176.117 0.098 0.000 1.117 81 I CA 0.827 62.183 61.300 0.094 0.000 1.404 81 I CB -0.143 37.917 38.000 0.100 0.000 1.071 81 I HN 0.244 nan 8.210 nan 0.000 0.419 82 A N 0.795 123.697 122.820 0.137 0.000 1.902 82 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 82 A C 2.546 180.220 177.584 0.151 0.000 1.181 82 A CA 1.861 53.988 52.037 0.151 0.000 0.623 82 A CB -0.787 18.353 19.000 0.233 0.000 0.818 82 A HN 0.429 nan 8.150 nan 0.000 0.443 83 A N -0.034 122.887 122.820 0.167 0.000 1.902 83 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 83 A C 2.034 179.567 177.584 -0.086 0.000 1.181 83 A CA 1.577 53.607 52.037 -0.012 0.000 0.623 83 A CB -0.480 18.468 19.000 -0.087 0.000 0.818 83 A HN 0.413 nan 8.150 nan 0.000 0.443 84 I N -0.044 120.625 120.570 0.165 0.000 2.179 84 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 84 I C 2.585 178.554 176.117 -0.247 0.000 1.088 84 I CA 1.736 63.150 61.300 0.191 0.000 1.357 84 I CB -1.595 36.473 38.000 0.113 0.000 1.051 84 I HN 0.487 nan 8.210 nan 0.000 0.409 85 Q N -0.515 119.097 119.800 -0.312 0.000 2.181 85 Q HA -0.190 4.149 4.340 -0.001 0.000 0.205 85 Q C 2.169 178.153 176.000 -0.027 0.000 0.980 85 Q CA 1.567 57.123 55.803 -0.412 0.000 0.862 85 Q CB -0.105 28.583 28.738 -0.084 0.000 0.905 85 Q HN 0.517 nan 8.270 nan 0.000 0.429 86 C N -0.584 118.715 119.300 -0.002 0.000 2.791 86 C HA 0.299 4.758 4.460 -0.001 0.000 0.270 86 C C 1.358 176.248 174.990 -0.166 0.000 1.257 86 C CA -0.012 59.019 59.018 0.021 0.000 1.699 86 C CB -0.738 26.990 27.740 -0.020 0.000 1.904 86 C HN 0.725 nan 8.230 nan 0.000 0.603 87 G N 1.539 110.263 108.800 -0.127 0.000 2.341 87 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.292 87 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.292 87 G C 0.372 174.856 174.900 -0.693 0.000 1.021 87 G CA 0.410 45.344 45.100 -0.276 0.000 0.905 87 G HN 0.934 nan 8.290 nan 0.000 0.508 88 A N -0.093 122.089 122.820 -1.064 0.000 3.029 88 A HA 0.619 4.938 4.320 -0.001 0.000 0.251 88 A C 0.173 177.212 177.584 -0.909 0.000 1.749 88 A CA 0.020 51.590 52.037 -0.777 0.000 1.386 88 A CB -0.587 18.169 19.000 -0.408 0.000 1.043 88 A HN 0.692 nan 8.150 nan 0.000 0.638 89 F N -0.020 119.885 119.950 -0.074 0.000 2.547 89 F HA 0.449 4.975 4.527 -0.002 0.000 0.316 89 F C 1.056 176.846 175.800 -0.017 0.000 1.121 89 F CA -0.929 57.001 58.000 -0.117 0.000 0.911 89 F CB 1.605 40.417 39.000 -0.314 0.000 1.179 89 F HN 0.464 nan 8.300 nan 0.000 0.443 90 H N -0.702 118.341 119.070 -0.044 0.000 3.400 90 H HA 0.278 4.833 4.556 -0.001 0.000 0.251 90 H C -0.649 174.618 175.328 -0.101 0.000 1.040 90 H CA -0.203 55.800 56.048 -0.075 0.000 1.175 90 H CB 0.037 29.741 29.762 -0.096 0.000 1.487 90 H HN 0.332 nan 8.280 nan 0.000 0.505 91 N N 3.077 121.388 118.700 -0.648 0.000 2.482 91 N HA 0.146 4.885 4.740 -0.001 0.000 0.242 91 N C -0.302 175.052 175.510 -0.261 0.000 1.100 91 N CA 0.383 53.131 53.050 -0.503 0.000 0.946 91 N CB 1.062 39.244 38.487 -0.508 0.000 1.227 91 N HN 0.578 nan 8.380 nan 0.000 0.508 92 T N -1.519 112.924 114.554 -0.185 0.000 2.893 92 T HA 0.678 5.027 4.350 -0.001 0.000 0.291 92 T C -0.271 174.379 174.700 -0.082 0.000 1.028 92 T CA -0.678 61.350 62.100 -0.120 0.000 0.995 92 T CB 1.935 70.757 68.868 -0.076 0.000 1.051 92 T HN 0.102 nan 8.240 nan 0.000 0.470 93 T N 1.296 115.818 114.554 -0.053 0.000 3.031 93 T HA 0.611 4.960 4.350 -0.001 0.000 0.305 93 T C 0.861 175.554 174.700 -0.012 0.000 0.985 93 T CA -0.071 62.008 62.100 -0.034 0.000 1.008 93 T CB 0.889 69.739 68.868 -0.029 0.000 1.005 93 T HN 1.613 nan 8.240 nan 0.000 0.444 94 G N 1.821 110.616 108.800 -0.009 0.000 2.341 94 G HA2 0.006 3.965 3.960 -0.001 0.000 0.292 94 G HA3 0.006 3.965 3.960 -0.001 0.000 0.292 94 G C 1.227 176.138 174.900 0.018 0.000 1.021 94 G CA 0.790 45.893 45.100 0.004 0.000 0.905 94 G HN 2.020 nan 8.290 nan 0.000 0.508 95 G N -2.092 106.720 108.800 0.019 0.000 2.179 95 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 95 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 95 G C 0.411 175.344 174.900 0.055 0.000 0.977 95 G CA 0.573 45.703 45.100 0.049 0.000 0.641 95 G HN 1.324 nan 8.290 nan 0.000 0.533 96 L N 1.555 122.792 121.223 0.024 0.000 2.289 96 L HA 0.603 4.942 4.340 -0.001 0.000 0.285 96 L C 0.244 177.067 176.870 -0.079 0.000 1.049 96 L CA -0.489 54.360 54.840 0.015 0.000 0.804 96 L CB 1.747 43.832 42.059 0.044 0.000 1.195 96 L HN 0.115 nan 8.230 nan 0.000 0.428 97 T N 0.975 115.402 114.554 -0.212 0.000 2.856 97 T HA 0.307 4.656 4.350 -0.001 0.000 0.283 97 T C -0.933 173.397 174.700 -0.615 0.000 1.008 97 T CA -0.441 61.368 62.100 -0.485 0.000 0.997 97 T CB 1.530 69.886 68.868 -0.853 0.000 0.992 97 T HN 0.255 nan 8.240 nan 0.000 0.454 98 Y N 2.083 121.992 120.300 -0.650 0.000 2.327 98 Y HA 0.413 4.962 4.550 -0.002 0.000 0.336 98 Y C -0.383 175.095 175.900 -0.703 0.000 1.035 98 Y CA -1.920 55.788 58.100 -0.652 0.000 1.165 98 Y CB 0.158 38.167 38.460 -0.751 0.000 1.181 98 Y HN 0.654 nan 8.280 nan 0.000 0.494 99 F N 4.184 123.723 119.950 -0.686 0.000 2.676 99 F HA 0.118 4.644 4.527 -0.002 0.000 0.300 99 F C 0.716 176.101 175.800 -0.692 0.000 1.160 99 F CA -0.082 57.425 58.000 -0.821 0.000 1.401 99 F CB -0.476 38.063 39.000 -0.767 0.000 1.037 99 F HN 0.570 nan 8.300 nan 0.000 0.522 100 N N 0.348 118.258 118.700 -1.317 0.000 2.716 100 N HA -0.223 4.516 4.740 -0.001 0.000 0.250 100 N C 1.476 176.709 175.510 -0.462 0.000 1.033 100 N CA 1.194 53.720 53.050 -0.872 0.000 0.727 100 N CB -1.312 37.011 38.487 -0.273 0.000 0.950 100 N HN 0.501 nan 8.380 nan 0.000 0.541 101 T N -5.436 108.877 114.554 -0.400 0.000 2.821 101 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 101 T C 1.802 176.482 174.700 -0.034 0.000 1.046 101 T CA 1.790 63.827 62.100 -0.104 0.000 1.139 101 T CB -0.232 68.646 68.868 0.017 0.000 0.871 101 T HN 0.217 nan 8.240 nan 0.000 0.454 102 T N 2.819 117.417 114.554 0.073 0.000 2.812 102 T HA 0.049 4.398 4.350 -0.001 0.000 0.264 102 T C -0.512 174.137 174.700 -0.085 0.000 1.042 102 T CA 1.170 63.288 62.100 0.031 0.000 1.140 102 T CB -1.189 67.730 68.868 0.085 0.000 0.870 102 T HN 0.367 nan 8.240 nan 0.000 0.445 103 P HA -0.021 nan 4.420 nan 0.000 0.216 103 P C 1.456 178.589 177.300 -0.279 0.000 1.153 103 P CA 0.941 63.921 63.100 -0.201 0.000 0.858 103 P CB -0.163 31.419 31.700 -0.197 0.000 0.789 104 L N -1.488 119.546 121.223 -0.315 0.000 2.056 104 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 104 L C 2.653 179.391 176.870 -0.221 0.000 1.078 104 L CA 1.810 56.431 54.840 -0.366 0.000 0.749 104 L CB -1.584 40.289 42.059 -0.308 0.000 0.901 104 L HN 0.069 nan 8.230 nan 0.000 0.433 105 G N -0.287 108.433 108.800 -0.133 0.000 2.418 105 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 105 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 105 G C 1.682 176.543 174.900 -0.065 0.000 1.158 105 G CA 0.321 45.387 45.100 -0.058 0.000 0.771 105 G HN 0.150 nan 8.290 nan 0.000 0.545 106 R N 0.902 121.315 120.500 -0.146 0.000 2.092 106 R HA 0.099 4.438 4.340 -0.001 0.000 0.231 106 R C 2.857 178.998 176.300 -0.265 0.000 1.119 106 R CA 1.157 57.135 56.100 -0.205 0.000 0.970 106 R CB -1.303 28.777 30.300 -0.367 0.000 0.864 106 R HN 0.352 nan 8.270 nan 0.000 0.440 107 A N 0.531 123.046 122.820 -0.508 0.000 1.933 107 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 107 A C 2.435 179.796 177.584 -0.371 0.000 1.175 107 A CA 1.520 52.916 52.037 -1.068 0.000 0.628 107 A CB -0.395 18.143 19.000 -0.770 0.000 0.814 107 A HN 0.105 nan 8.150 nan 0.000 0.444 108 V N -0.884 118.953 119.914 -0.128 0.000 2.446 108 V HA -0.138 3.981 4.120 -0.001 0.000 0.244 108 V C 2.696 178.823 176.094 0.056 0.000 1.039 108 V CA 2.238 64.546 62.300 0.013 0.000 1.045 108 V CB -0.931 30.912 31.823 0.033 0.000 0.681 108 V HN 0.571 nan 8.190 nan 0.000 0.459 109 T N 0.453 115.069 114.554 0.104 0.000 2.737 109 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 109 T C 1.923 176.820 174.700 0.328 0.000 1.038 109 T CA 1.635 63.884 62.100 0.249 0.000 1.144 109 T CB -0.655 68.445 68.868 0.386 0.000 0.866 109 T HN 0.592 nan 8.240 nan 0.000 0.434 110 G N 1.442 110.441 108.800 0.330 0.000 2.422 110 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.218 110 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.218 110 G C 1.854 176.813 174.900 0.098 0.000 1.146 110 G CA 1.759 47.026 45.100 0.277 0.000 0.769 110 G HN 0.621 nan 8.290 nan 0.000 0.547 111 T N -1.317 113.278 114.554 0.069 0.000 2.770 111 T HA 0.067 4.417 4.350 -0.001 0.000 0.258 111 T C 2.479 177.195 174.700 0.028 0.000 1.039 111 T CA 1.071 63.187 62.100 0.028 0.000 1.143 111 T CB -0.273 68.579 68.868 -0.028 0.000 0.866 111 T HN 0.179 nan 8.240 nan 0.000 0.428 112 M N 0.828 120.460 119.600 0.053 0.000 2.117 112 M HA 0.113 4.592 4.480 -0.001 0.000 0.262 112 M C 2.377 178.726 176.300 0.082 0.000 1.065 112 M CA 1.485 56.820 55.300 0.059 0.000 1.114 112 M CB -0.588 32.053 32.600 0.068 0.000 1.361 112 M HN 0.207 nan 8.290 nan 0.000 0.408 113 L N -0.946 120.365 121.223 0.146 0.000 2.156 113 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 113 L C 2.328 179.225 176.870 0.045 0.000 1.095 113 L CA 0.567 55.489 54.840 0.137 0.000 0.770 113 L CB -0.559 41.671 42.059 0.285 0.000 0.914 113 L HN 0.130 nan 8.230 nan 0.000 0.439 114 V N 0.175 120.156 119.914 0.112 0.000 2.453 114 V HA -0.188 3.932 4.120 -0.001 0.000 0.247 114 V C 2.734 178.808 176.094 -0.032 0.000 1.048 114 V CA 1.586 63.910 62.300 0.040 0.000 1.049 114 V CB -0.562 31.237 31.823 -0.040 0.000 0.672 114 V HN 0.436 nan 8.190 nan 0.000 0.457 115 A N 0.117 122.925 122.820 -0.020 0.000 1.898 115 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 115 A C 2.423 179.993 177.584 -0.024 0.000 1.181 115 A CA 1.904 53.927 52.037 -0.024 0.000 0.620 115 A CB -0.686 18.305 19.000 -0.015 0.000 0.819 115 A HN 0.538 nan 8.150 nan 0.000 0.442 116 A N -0.386 122.421 122.820 -0.023 0.000 1.902 116 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 116 A C 2.261 179.814 177.584 -0.051 0.000 1.181 116 A CA 1.827 53.876 52.037 0.020 0.000 0.623 116 A CB -0.549 18.520 19.000 0.115 0.000 0.818 116 A HN 0.540 nan 8.150 nan 0.000 0.443 117 M N 0.112 119.523 119.600 -0.315 0.000 2.086 117 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 117 M C 2.216 178.451 176.300 -0.109 0.000 1.067 117 M CA 2.093 57.193 55.300 -0.334 0.000 1.116 117 M CB -0.447 31.918 32.600 -0.392 0.000 1.348 117 M HN 0.595 nan 8.290 nan 0.000 0.407 118 K N 0.626 120.980 120.400 -0.076 0.000 2.209 118 K HA -0.194 4.126 4.320 -0.001 0.000 0.204 118 K C 1.692 178.275 176.600 -0.029 0.000 1.048 118 K CA 1.735 57.995 56.287 -0.045 0.000 0.940 118 K CB -0.404 32.074 32.500 -0.036 0.000 0.729 118 K HN 0.408 nan 8.250 nan 0.000 0.451 119 E N 1.055 121.247 120.200 -0.013 0.000 2.106 119 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 119 E C 0.624 177.233 176.600 0.015 0.000 0.984 119 E CA 1.213 57.619 56.400 0.009 0.000 0.806 119 E CB 0.131 29.850 29.700 0.032 0.000 0.750 119 E HN 0.361 nan 8.360 nan 0.000 0.458 120 D N -0.809 119.604 120.400 0.021 0.000 2.319 120 D HA 0.095 4.734 4.640 -0.001 0.000 0.230 120 D C 0.747 176.999 176.300 -0.081 0.000 1.094 120 D CA 0.775 54.776 54.000 0.002 0.000 0.856 120 D CB 0.510 41.343 40.800 0.055 0.000 0.915 120 D HN 0.366 nan 8.370 nan 0.000 0.517 121 G N 0.390 109.151 108.800 -0.065 0.000 2.153 121 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.252 121 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.252 121 G C 0.284 175.114 174.900 -0.118 0.000 0.994 121 G CA 0.164 45.218 45.100 -0.075 0.000 0.698 121 G HN 0.302 nan 8.290 nan 0.000 0.521 122 V N 0.037 119.866 119.914 -0.141 0.000 2.370 122 V HA 0.460 4.579 4.120 -0.001 0.000 0.279 122 V C 0.616 176.677 176.094 -0.055 0.000 1.029 122 V CA -0.152 62.062 62.300 -0.143 0.000 0.870 122 V CB 1.550 33.259 31.823 -0.190 0.000 0.984 122 V HN 0.338 nan 8.190 nan 0.000 0.451 123 N N 3.924 122.614 118.700 -0.017 0.000 2.291 123 N HA 0.464 5.204 4.740 -0.001 0.000 0.244 123 N C -0.653 174.893 175.510 0.061 0.000 1.216 123 N CA -0.086 52.973 53.050 0.015 0.000 0.879 123 N CB 0.593 39.082 38.487 0.004 0.000 1.167 123 N HN 0.579 nan 8.380 nan 0.000 0.515 124 I N 0.295 120.922 120.570 0.095 0.000 2.498 124 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 124 I C -1.153 175.110 176.117 0.244 0.000 1.032 124 I CA -0.923 60.474 61.300 0.162 0.000 1.073 124 I CB 1.941 40.024 38.000 0.139 0.000 1.251 124 I HN 0.119 nan 8.210 nan 0.000 0.426 125 W N 6.111 127.458 121.300 0.078 0.000 2.666 125 W HA 0.801 5.460 4.660 -0.002 0.000 0.334 125 W C -1.226 175.370 176.519 0.127 0.000 1.051 125 W CA -1.021 56.366 57.345 0.071 0.000 1.224 125 W CB 2.141 31.610 29.460 0.014 0.000 1.405 125 W HN 0.534 nan 8.180 nan 0.000 0.513 126 G N 3.452 112.068 108.800 -0.306 0.000 2.662 126 G HA2 0.521 4.480 3.960 -0.001 0.000 0.302 126 G HA3 0.521 4.480 3.960 -0.001 0.000 0.302 126 G C -2.043 172.558 174.900 -0.499 0.000 1.389 126 G CA -0.676 44.346 45.100 -0.130 0.000 0.998 126 G HN 0.507 nan 8.290 nan 0.000 0.502 127 D N -0.645 119.688 120.400 -0.112 0.000 2.753 127 D HA 0.462 5.101 4.640 -0.001 0.000 0.224 127 D C 0.805 176.911 176.300 -0.323 0.000 1.213 127 D CA -0.405 53.435 54.000 -0.267 0.000 0.833 127 D CB 1.347 41.949 40.800 -0.330 0.000 1.607 127 D HN 0.491 nan 8.370 nan 0.000 0.463 128 G N 0.225 108.559 108.800 -0.778 0.000 3.061 128 G HA2 0.132 4.092 3.960 -0.001 0.000 0.208 128 G HA3 0.132 4.092 3.960 -0.001 0.000 0.208 128 G C 0.449 174.905 174.900 -0.740 0.000 1.175 128 G CA 0.146 44.330 45.100 -1.526 0.000 0.812 128 G HN 0.676 nan 8.290 nan 0.000 0.523 129 S N 0.660 116.207 115.700 -0.255 0.000 2.549 129 S HA 0.344 4.813 4.470 -0.001 0.000 0.286 129 S C 0.706 175.258 174.600 -0.080 0.000 1.314 129 S CA 0.070 58.235 58.200 -0.058 0.000 1.062 129 S CB 0.852 64.169 63.200 0.195 0.000 0.865 129 S HN 0.423 nan 8.310 nan 0.000 0.498 130 T N 0.514 115.017 114.554 -0.085 0.000 2.813 130 T HA 0.182 4.531 4.350 -0.001 0.000 0.297 130 T C 0.791 175.491 174.700 0.000 0.000 1.036 130 T CA -0.166 61.907 62.100 -0.046 0.000 1.044 130 T CB 0.013 68.808 68.868 -0.121 0.000 0.993 130 T HN 0.896 nan 8.240 nan 0.000 0.535 131 Y N -0.161 120.144 120.300 0.009 0.000 2.578 131 Y HA 0.340 4.889 4.550 -0.001 0.000 0.297 131 Y C 1.747 177.644 175.900 -0.005 0.000 1.176 131 Y CA 0.078 58.182 58.100 0.007 0.000 1.315 131 Y CB -0.417 38.050 38.460 0.011 0.000 1.031 131 Y HN 0.577 nan 8.280 nan 0.000 0.524 132 K N 0.554 120.610 120.400 -0.573 0.000 2.361 132 K HA 0.258 4.577 4.320 -0.001 0.000 0.194 132 K C 1.118 177.598 176.600 -0.200 0.000 1.032 132 K CA 0.380 56.392 56.287 -0.459 0.000 1.048 132 K CB 0.536 32.717 32.500 -0.531 0.000 0.842 132 K HN 0.433 nan 8.250 nan 0.000 0.526 133 G N 0.314 109.031 108.800 -0.140 0.000 2.671 133 G HA2 0.065 4.025 3.960 -0.001 0.000 0.275 133 G HA3 0.065 4.025 3.960 -0.001 0.000 0.275 133 G C 0.222 175.085 174.900 -0.062 0.000 1.368 133 G CA -0.479 44.569 45.100 -0.087 0.000 1.044 133 G HN -0.068 nan 8.290 nan 0.000 0.543 134 N N -0.064 118.589 118.700 -0.078 0.000 2.251 134 N HA -0.067 4.672 4.740 -0.001 0.000 0.181 134 N C 1.519 176.955 175.510 -0.123 0.000 1.019 134 N CA 0.723 53.702 53.050 -0.118 0.000 0.862 134 N CB -0.057 38.298 38.487 -0.221 0.000 0.992 134 N HN 0.397 nan 8.380 nan 0.000 0.429 135 D N 1.839 122.168 120.400 -0.117 0.000 2.116 135 D HA -0.158 4.481 4.640 -0.001 0.000 0.193 135 D C 1.942 178.254 176.300 0.020 0.000 0.998 135 D CA 0.476 54.396 54.000 -0.134 0.000 0.836 135 D CB -0.344 40.416 40.800 -0.067 0.000 0.951 135 D HN 0.264 nan 8.370 nan 0.000 0.449 136 I N 0.727 121.360 120.570 0.105 0.000 2.248 136 I HA -0.314 3.855 4.170 -0.001 0.000 0.248 136 I C 2.186 178.402 176.117 0.165 0.000 1.107 136 I CA 1.667 63.085 61.300 0.197 0.000 1.373 136 I CB 0.046 38.121 38.000 0.125 0.000 1.055 136 I HN -0.020 nan 8.210 nan 0.000 0.418 137 E N 0.457 120.687 120.200 0.051 0.000 2.112 137 E HA -0.197 4.152 4.350 -0.001 0.000 0.190 137 E C 2.338 178.946 176.600 0.014 0.000 0.979 137 E CA 0.565 56.981 56.400 0.026 0.000 0.814 137 E CB 0.034 29.712 29.700 -0.037 0.000 0.762 137 E HN 0.444 nan 8.360 nan 0.000 0.460 138 R N -0.407 120.050 120.500 -0.072 0.000 2.070 138 R HA -0.104 4.235 4.340 -0.001 0.000 0.233 138 R C 2.245 178.528 176.300 -0.028 0.000 1.137 138 R CA 1.761 57.771 56.100 -0.150 0.000 0.945 138 R CB -0.431 29.756 30.300 -0.189 0.000 0.845 138 R HN 0.231 nan 8.270 nan 0.000 0.430 139 F N -0.756 119.248 119.950 0.089 0.000 2.161 139 F HA -0.283 4.243 4.527 -0.001 0.000 0.300 139 F C 2.310 178.013 175.800 -0.162 0.000 1.089 139 F CA 0.934 58.938 58.000 0.007 0.000 1.282 139 F CB -0.293 38.787 39.000 0.135 0.000 1.010 139 F HN 0.087 nan 8.300 nan 0.000 0.485 140 Y N 1.229 121.544 120.300 0.025 0.000 2.114 140 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 140 Y C 2.532 178.357 175.900 -0.124 0.000 1.143 140 Y CA 1.633 59.691 58.100 -0.071 0.000 1.135 140 Y CB -0.391 38.057 38.460 -0.021 0.000 0.980 140 Y HN -0.146 nan 8.280 nan 0.000 0.499 141 R N -1.295 119.173 120.500 -0.055 0.000 2.066 141 R HA -0.194 4.145 4.340 -0.001 0.000 0.232 141 R C 2.187 178.350 176.300 -0.229 0.000 1.131 141 R CA 1.973 57.954 56.100 -0.199 0.000 0.955 141 R CB -0.920 29.212 30.300 -0.279 0.000 0.851 141 R HN 0.448 nan 8.270 nan 0.000 0.432 142 Y N 0.084 120.361 120.300 -0.039 0.000 2.274 142 Y HA -0.138 4.411 4.550 -0.002 0.000 0.290 142 Y C 2.598 178.418 175.900 -0.133 0.000 1.145 142 Y CA 0.755 58.847 58.100 -0.014 0.000 1.203 142 Y CB -0.362 38.130 38.460 0.053 0.000 0.984 142 Y HN 0.225 nan 8.280 nan 0.000 0.533 143 G N -0.077 108.629 108.800 -0.157 0.000 2.404 143 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.214 143 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.214 143 G C 1.557 176.309 174.900 -0.247 0.000 1.189 143 G CA 0.651 45.558 45.100 -0.322 0.000 0.789 143 G HN 0.307 nan 8.290 nan 0.000 0.533 144 L N -0.238 120.796 121.223 -0.314 0.000 2.191 144 L HA -0.004 4.336 4.340 -0.001 0.000 0.212 144 L C 2.665 179.446 176.870 -0.149 0.000 1.103 144 L CA 0.178 54.860 54.840 -0.263 0.000 0.769 144 L CB -0.189 41.645 42.059 -0.376 0.000 0.908 144 L HN 0.189 nan 8.230 nan 0.000 0.438 145 L N -0.812 120.347 121.223 -0.108 0.000 2.093 145 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 145 L C 2.360 179.206 176.870 -0.040 0.000 1.085 145 L CA 1.954 56.769 54.840 -0.041 0.000 0.755 145 L CB -0.511 41.568 42.059 0.034 0.000 0.904 145 L HN 0.131 nan 8.230 nan 0.000 0.435 146 T N -1.188 113.338 114.554 -0.047 0.000 2.978 146 T HA -0.035 4.315 4.350 -0.001 0.000 0.262 146 T C 0.882 175.546 174.700 -0.060 0.000 1.063 146 T CA 0.726 62.794 62.100 -0.053 0.000 1.140 146 T CB -0.296 68.542 68.868 -0.049 0.000 0.886 146 T HN 0.373 nan 8.240 nan 0.000 0.470 147 N N 0.183 118.840 118.700 -0.073 0.000 2.576 147 N HA 0.456 5.195 4.740 -0.001 0.000 0.269 147 N C 0.824 176.292 175.510 -0.069 0.000 1.058 147 N CA -0.217 52.796 53.050 -0.063 0.000 0.860 147 N CB 1.099 39.552 38.487 -0.057 0.000 1.249 147 N HN 0.067 nan 8.380 nan 0.000 0.525 148 A N 2.750 125.537 122.820 -0.054 0.000 1.978 148 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 148 A C 1.641 179.199 177.584 -0.043 0.000 1.170 148 A CA 1.342 53.349 52.037 -0.051 0.000 0.636 148 A CB -0.226 18.753 19.000 -0.035 0.000 0.810 148 A HN 0.857 nan 8.150 nan 0.000 0.448 149 E N -0.204 119.977 120.200 -0.033 0.000 2.465 149 E HA 0.099 4.448 4.350 -0.001 0.000 0.191 149 E C 0.185 176.776 176.600 -0.015 0.000 1.053 149 E CA -0.486 55.903 56.400 -0.019 0.000 0.869 149 E CB -0.584 29.109 29.700 -0.011 0.000 0.977 149 E HN 0.389 nan 8.360 nan 0.000 0.483 150 L N 2.154 123.357 121.223 -0.034 0.000 2.499 150 L HA 0.049 4.388 4.340 -0.001 0.000 0.273 150 L C -0.222 176.645 176.870 -0.004 0.000 1.195 150 L CA 0.606 55.432 54.840 -0.022 0.000 0.882 150 L CB 0.545 42.560 42.059 -0.073 0.000 1.133 150 L HN 0.009 nan 8.230 nan 0.000 0.483 151 Q N 4.622 124.456 119.800 0.057 0.000 2.345 151 Q HA 0.543 4.883 4.340 -0.001 0.000 0.268 151 Q C -1.203 174.901 176.000 0.175 0.000 1.054 151 Q CA -0.952 54.910 55.803 0.098 0.000 0.835 151 Q CB 2.543 31.341 28.738 0.100 0.000 1.339 151 Q HN 0.487 nan 8.270 nan 0.000 0.447 152 I N 2.155 122.855 120.570 0.217 0.000 2.377 152 I HA 0.285 4.455 4.170 -0.001 0.000 0.293 152 I C -0.941 175.377 176.117 0.335 0.000 0.987 152 I CA -0.599 60.889 61.300 0.313 0.000 1.185 152 I CB 0.842 39.049 38.000 0.345 0.000 1.341 152 I HN 0.629 nan 8.210 nan 0.000 0.455 153 Y N 6.351 126.780 120.300 0.215 0.000 2.329 153 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 153 Y C -0.889 175.097 175.900 0.145 0.000 0.992 153 Y CA -0.936 57.246 58.100 0.138 0.000 1.151 153 Y CB 1.297 39.812 38.460 0.092 0.000 1.150 153 Y HN 0.450 nan 8.280 nan 0.000 0.450 154 K N 8.950 129.048 120.400 -0.503 0.000 2.527 154 K HA 0.263 4.582 4.320 -0.001 0.000 0.240 154 K C -2.216 173.934 176.600 -0.751 0.000 0.989 154 K CA -1.931 54.170 56.287 -0.311 0.000 0.985 154 K CB 1.732 34.307 32.500 0.124 0.000 1.221 154 K HN 0.405 nan 8.250 nan 0.000 0.458 155 P HA -0.206 nan 4.420 nan 0.000 0.218 155 P C 0.566 177.283 177.300 -0.972 0.000 1.146 155 P CA 1.275 63.540 63.100 -1.391 0.000 0.813 155 P CB 0.059 30.623 31.700 -1.892 0.000 0.778 156 W N 0.367 121.406 121.300 -0.435 0.000 2.538 156 W HA 0.017 4.677 4.660 -0.000 0.000 0.254 156 W C 1.078 177.604 176.519 0.013 0.000 1.249 156 W CA 0.352 57.688 57.345 -0.015 0.000 1.253 156 W CB -0.518 28.942 29.460 0.000 0.000 1.130 156 W HN 0.030 nan 8.180 nan 0.000 0.618 157 L N -1.669 119.597 121.223 0.073 0.000 3.202 157 L HA 0.425 4.765 4.340 -0.001 0.000 0.278 157 L C -0.668 176.171 176.870 -0.052 0.000 1.268 157 L CA -0.078 54.770 54.840 0.014 0.000 1.034 157 L CB -0.294 41.770 42.059 0.008 0.000 1.407 157 L HN -0.359 nan 8.230 nan 0.000 0.581 158 D N 0.310 120.684 120.400 -0.043 0.000 2.308 158 D HA 0.235 4.874 4.640 -0.001 0.000 0.242 158 D C 1.222 177.572 176.300 0.084 0.000 1.059 158 D CA 0.535 54.548 54.000 0.022 0.000 0.830 158 D CB 2.243 43.078 40.800 0.059 0.000 1.161 158 D HN 0.283 nan 8.370 nan 0.000 0.494 159 T N 1.374 116.002 114.554 0.124 0.000 2.684 159 T HA -0.238 4.111 4.350 -0.001 0.000 0.267 159 T C 1.088 175.855 174.700 0.111 0.000 1.036 159 T CA 1.625 63.793 62.100 0.113 0.000 1.148 159 T CB -0.312 68.649 68.868 0.155 0.000 0.863 159 T HN 0.318 nan 8.240 nan 0.000 0.436 160 D N 0.704 121.227 120.400 0.204 0.000 2.133 160 D HA -0.042 4.597 4.640 -0.001 0.000 0.195 160 D C 1.505 177.885 176.300 0.134 0.000 0.997 160 D CA 1.150 55.284 54.000 0.223 0.000 0.840 160 D CB -0.489 40.538 40.800 0.377 0.000 0.947 160 D HN 0.444 nan 8.370 nan 0.000 0.452 161 F N 0.744 120.543 119.950 -0.251 0.000 2.053 161 F HA 0.015 4.541 4.527 -0.002 0.000 0.292 161 F C 2.118 177.639 175.800 -0.465 0.000 1.125 161 F CA 0.791 58.334 58.000 -0.761 0.000 1.193 161 F CB -0.582 37.779 39.000 -1.066 0.000 0.996 161 F HN -0.108 nan 8.300 nan 0.000 0.470 162 I N 0.210 120.617 120.570 -0.271 0.000 2.399 162 I HA -0.328 3.841 4.170 -0.001 0.000 0.254 162 I C 1.954 177.934 176.117 -0.228 0.000 1.146 162 I CA 1.854 62.998 61.300 -0.260 0.000 1.412 162 I CB -0.437 37.530 38.000 -0.055 0.000 1.076 162 I HN 0.335 nan 8.210 nan 0.000 0.432 163 D N 0.726 121.034 120.400 -0.155 0.000 2.127 163 D HA -0.292 4.347 4.640 -0.001 0.000 0.206 163 D C 2.041 178.264 176.300 -0.127 0.000 0.989 163 D CA 2.444 56.390 54.000 -0.090 0.000 0.877 163 D CB -0.272 40.515 40.800 -0.021 0.000 1.042 163 D HN 0.583 nan 8.370 nan 0.000 0.455 164 E N 0.463 120.582 120.200 -0.134 0.000 2.000 164 E HA -0.177 4.172 4.350 -0.001 0.000 0.199 164 E C 0.944 177.413 176.600 -0.217 0.000 1.011 164 E CA 0.879 57.206 56.400 -0.121 0.000 0.836 164 E CB -0.970 28.701 29.700 -0.048 0.000 0.778 164 E HN 0.497 nan 8.360 nan 0.000 0.462 165 L N -1.398 119.566 121.223 -0.432 0.000 2.264 165 L HA 0.683 5.022 4.340 -0.001 0.000 0.289 165 L C 0.508 177.034 176.870 -0.574 0.000 1.044 165 L CA -0.291 54.263 54.840 -0.477 0.000 0.807 165 L CB 1.704 43.388 42.059 -0.626 0.000 1.192 165 L HN 0.257 nan 8.230 nan 0.000 0.425 166 G N 2.054 110.671 108.800 -0.305 0.000 2.797 166 G HA2 0.432 4.391 3.960 -0.001 0.000 0.209 166 G HA3 0.432 4.391 3.960 -0.001 0.000 0.209 166 G C 0.292 175.142 174.900 -0.083 0.000 1.080 166 G CA 0.390 45.361 45.100 -0.215 0.000 0.897 166 G HN 0.901 nan 8.290 nan 0.000 0.641 167 G N -0.572 108.195 108.800 -0.054 0.000 2.735 167 G HA2 0.469 4.428 3.960 -0.001 0.000 0.301 167 G HA3 0.469 4.428 3.960 -0.001 0.000 0.301 167 G C 0.569 175.488 174.900 0.032 0.000 1.279 167 G CA -0.527 44.580 45.100 0.011 0.000 1.019 167 G HN -0.074 nan 8.290 nan 0.000 0.497 168 R N -0.875 119.662 120.500 0.062 0.000 2.073 168 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 168 R C 2.064 178.425 176.300 0.102 0.000 1.134 168 R CA 1.596 57.741 56.100 0.075 0.000 0.952 168 R CB -0.945 29.397 30.300 0.070 0.000 0.850 168 R HN 0.730 nan 8.270 nan 0.000 0.433 169 H N 1.337 120.417 119.070 0.015 0.000 2.387 169 H HA -0.041 4.514 4.556 -0.001 0.000 0.299 169 H C 1.861 177.206 175.328 0.028 0.000 1.090 169 H CA 1.538 57.599 56.048 0.022 0.000 1.332 169 H CB 0.169 29.939 29.762 0.014 0.000 1.386 169 H HN 0.192 nan 8.280 nan 0.000 0.516 170 E N -0.126 120.095 120.200 0.036 0.000 2.077 170 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 170 E C 2.256 178.844 176.600 -0.019 0.000 0.989 170 E CA 1.349 57.732 56.400 -0.028 0.000 0.800 170 E CB -0.145 29.517 29.700 -0.063 0.000 0.746 170 E HN 0.609 nan 8.360 nan 0.000 0.452 171 M N 0.158 119.756 119.600 -0.003 0.000 2.175 171 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 171 M C 2.596 178.971 176.300 0.125 0.000 1.063 171 M CA 0.921 56.263 55.300 0.069 0.000 1.119 171 M CB -0.251 32.393 32.600 0.073 0.000 1.377 171 M HN -0.027 nan 8.290 nan 0.000 0.415 172 S N 0.300 116.021 115.700 0.035 0.000 2.368 172 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 172 S C 1.766 176.349 174.600 -0.029 0.000 1.029 172 S CA 1.165 59.367 58.200 0.003 0.000 0.988 172 S CB -0.102 63.081 63.200 -0.029 0.000 0.838 172 S HN 0.355 nan 8.310 nan 0.000 0.462 173 E N 0.365 120.501 120.200 -0.106 0.000 2.204 173 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 173 E C 1.576 178.202 176.600 0.044 0.000 0.989 173 E CA 0.544 56.892 56.400 -0.086 0.000 0.824 173 E CB -0.471 29.141 29.700 -0.148 0.000 0.756 173 E HN 0.688 nan 8.360 nan 0.000 0.477 174 F N 1.258 121.186 119.950 -0.038 0.000 2.128 174 F HA -0.144 4.382 4.527 -0.002 0.000 0.295 174 F C 2.075 177.909 175.800 0.057 0.000 1.100 174 F CA 1.084 59.096 58.000 0.020 0.000 1.260 174 F CB -0.102 38.917 39.000 0.032 0.000 1.009 174 F HN -0.111 nan 8.300 nan 0.000 0.476 175 M N 0.335 119.933 119.600 -0.003 0.000 2.080 175 M HA -0.214 4.265 4.480 -0.001 0.000 0.260 175 M C 2.306 178.592 176.300 -0.022 0.000 1.068 175 M CA 1.351 56.619 55.300 -0.053 0.000 1.109 175 M CB -1.340 31.276 32.600 0.026 0.000 1.342 175 M HN 0.160 nan 8.290 nan 0.000 0.405 176 I N 0.572 121.136 120.570 -0.010 0.000 2.151 176 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 176 I C 2.593 178.674 176.117 -0.059 0.000 1.080 176 I CA 1.742 63.034 61.300 -0.013 0.000 1.339 176 I CB -1.775 36.217 38.000 -0.014 0.000 1.039 176 I HN 0.204 nan 8.210 nan 0.000 0.409 177 A N -0.410 122.355 122.820 -0.090 0.000 2.019 177 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 177 A C 2.307 179.793 177.584 -0.162 0.000 1.164 177 A CA 1.425 53.400 52.037 -0.104 0.000 0.644 177 A CB -0.932 18.029 19.000 -0.066 0.000 0.805 177 A HN 0.557 nan 8.150 nan 0.000 0.449 178 C N -1.169 117.987 119.300 -0.241 0.000 2.613 178 C HA 0.457 4.916 4.460 -0.001 0.000 0.273 178 C C 1.887 176.795 174.990 -0.137 0.000 1.304 178 C CA 0.306 59.204 59.018 -0.201 0.000 1.702 178 C CB -1.183 26.378 27.740 -0.299 0.000 1.792 178 C HN 1.042 nan 8.230 nan 0.000 0.588 179 G N -0.041 108.654 108.800 -0.175 0.000 2.141 179 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.231 179 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.231 179 G C -0.235 174.362 174.900 -0.506 0.000 0.984 179 G CA -0.356 44.544 45.100 -0.333 0.000 0.660 179 G HN 0.446 nan 8.290 nan 0.000 0.525 180 F N 0.694 120.642 119.950 -0.003 0.000 2.520 180 F HA 0.494 5.020 4.527 -0.002 0.000 0.322 180 F C 1.043 176.867 175.800 0.040 0.000 1.103 180 F CA -0.978 57.059 58.000 0.062 0.000 0.926 180 F CB 1.375 40.478 39.000 0.172 0.000 1.154 180 F HN -0.096 nan 8.300 nan 0.000 0.453 181 D N 1.123 121.663 120.400 0.234 0.000 2.074 181 D HA 0.017 4.656 4.640 -0.001 0.000 0.221 181 D C 0.203 176.592 176.300 0.148 0.000 0.972 181 D CA 2.237 56.323 54.000 0.143 0.000 0.901 181 D CB -0.207 40.661 40.800 0.113 0.000 1.047 181 D HN 0.480 nan 8.370 nan 0.000 0.453 188 K N -0.010 120.289 120.400 -0.169 0.000 2.419 188 K HA 0.823 5.142 4.320 -0.001 0.000 0.246 188 K C 1.202 177.642 176.600 -0.267 0.000 1.037 188 K CA -0.180 55.934 56.287 -0.290 0.000 0.982 188 K CB 1.653 33.829 32.500 -0.541 0.000 1.283 188 K HN 0.684 nan 8.250 nan 0.000 0.500 189 A N 0.308 122.918 122.820 -0.349 0.000 2.337 189 A HA 0.149 4.468 4.320 -0.001 0.000 0.227 189 A C -0.636 176.950 177.584 0.002 0.000 1.259 189 A CA 0.428 52.398 52.037 -0.112 0.000 0.870 189 A CB -0.622 18.391 19.000 0.023 0.000 0.927 189 A HN 0.612 nan 8.150 nan 0.000 0.497 190 Y N -5.313 114.980 120.300 -0.013 0.000 2.774 190 Y HA 0.622 5.171 4.550 -0.001 0.000 0.346 190 Y C -0.612 175.291 175.900 0.005 0.000 1.222 190 Y CA -1.497 56.595 58.100 -0.014 0.000 1.088 190 Y CB 0.060 38.505 38.460 -0.024 0.000 1.354 190 Y HN -0.184 nan 8.280 nan 0.000 0.455 191 S N 0.393 116.229 115.700 0.227 0.000 2.549 191 S HA 0.809 5.278 4.470 -0.001 0.000 0.297 191 S C -0.911 173.848 174.600 0.265 0.000 1.115 191 S CA -0.665 57.623 58.200 0.147 0.000 1.059 191 S CB 1.664 64.898 63.200 0.057 0.000 1.046 191 S HN 0.633 nan 8.310 nan 0.000 0.506 192 T N 2.537 117.214 114.554 0.204 0.000 2.861 192 T HA 0.517 4.866 4.350 -0.001 0.000 0.287 192 T C -1.377 173.364 174.700 0.068 0.000 1.003 192 T CA -0.754 61.459 62.100 0.188 0.000 0.977 192 T CB 1.261 70.329 68.868 0.332 0.000 0.996 192 T HN 0.419 nan 8.240 nan 0.000 0.448 193 D N 1.512 121.917 120.400 0.009 0.000 2.457 193 D HA 0.741 5.380 4.640 -0.001 0.000 0.240 193 D C -0.536 175.775 176.300 0.018 0.000 1.041 193 D CA -0.319 53.696 54.000 0.025 0.000 0.861 193 D CB 2.042 42.860 40.800 0.030 0.000 1.394 193 D HN 0.621 nan 8.370 nan 0.000 0.473 194 S N 0.543 116.272 115.700 0.049 0.000 2.567 194 S HA 0.762 5.231 4.470 -0.001 0.000 0.270 194 S C -1.292 173.356 174.600 0.080 0.000 1.152 194 S CA -0.917 57.317 58.200 0.057 0.000 0.835 194 S CB 1.964 65.198 63.200 0.057 0.000 1.115 194 S HN 0.532 nan 8.310 nan 0.000 0.459 195 N N -0.413 118.333 118.700 0.077 0.000 3.243 195 N HA 0.364 5.103 4.740 -0.001 0.000 0.280 195 N C 0.608 176.158 175.510 0.065 0.000 1.545 195 N CA -0.637 52.464 53.050 0.085 0.000 0.854 195 N CB 0.037 38.566 38.487 0.069 0.000 1.612 195 N HN 0.806 nan 8.380 nan 0.000 0.577 196 M N -0.969 118.665 119.600 0.056 0.000 2.632 196 M HA 0.180 4.660 4.480 -0.001 0.000 0.256 196 M C 0.005 176.308 176.300 0.004 0.000 1.080 196 M CA 1.270 56.590 55.300 0.033 0.000 1.084 196 M CB -0.468 32.146 32.600 0.023 0.000 1.439 196 M HN 0.441 nan 8.290 nan 0.000 0.509 197 L N 0.379 121.602 121.223 0.000 0.000 2.354 197 L HA 0.457 4.796 4.340 -0.001 0.000 0.212 197 L C 1.074 177.935 176.870 -0.015 0.000 1.091 197 L CA 0.287 55.109 54.840 -0.029 0.000 0.828 197 L CB -0.109 41.927 42.059 -0.039 0.000 0.973 197 L HN 0.581 nan 8.230 nan 0.000 0.461 198 G N -0.688 108.130 108.800 0.030 0.000 2.356 198 G HA2 0.584 4.543 3.960 -0.001 0.000 0.294 198 G HA3 0.584 4.543 3.960 -0.001 0.000 0.294 198 G C -2.194 172.756 174.900 0.084 0.000 1.423 198 G CA 0.032 45.175 45.100 0.071 0.000 0.806 198 G HN 0.015 nan 8.290 nan 0.000 0.527 199 A N -0.230 122.642 122.820 0.087 0.000 2.371 199 A HA 0.954 5.273 4.320 -0.001 0.000 0.311 199 A C 0.079 177.577 177.584 -0.144 0.000 1.068 199 A CA 0.159 52.178 52.037 -0.031 0.000 0.744 199 A CB 1.659 20.639 19.000 -0.034 0.000 1.239 199 A HN 2.031 nan 8.150 nan 0.000 0.435 200 T N -0.462 113.946 114.554 -0.243 0.000 2.885 200 T HA 0.758 5.107 4.350 -0.001 0.000 0.285 200 T C -0.837 173.487 174.700 -0.627 0.000 1.019 200 T CA -0.611 61.315 62.100 -0.289 0.000 1.010 200 T CB 1.119 70.010 68.868 0.039 0.000 1.022 200 T HN 0.595 nan 8.240 nan 0.000 0.466 201 H N 2.166 121.061 119.070 -0.292 0.000 2.744 201 H HA 0.545 5.100 4.556 -0.001 0.000 0.339 201 H C -0.315 174.820 175.328 -0.321 0.000 1.004 201 H CA -0.614 55.269 56.048 -0.275 0.000 1.257 201 H CB 1.720 31.163 29.762 -0.531 0.000 1.552 201 H HN 0.977 nan 8.280 nan 0.000 0.522 202 E N 1.446 121.622 120.200 -0.040 0.000 2.456 202 E HA 0.691 5.040 4.350 -0.001 0.000 0.278 202 E C -0.810 175.791 176.600 0.002 0.000 1.034 202 E CA -1.289 55.063 56.400 -0.080 0.000 0.846 202 E CB 2.012 31.640 29.700 -0.120 0.000 1.460 202 E HN 0.621 nan 8.360 nan 0.000 0.463 203 A N 0.373 123.163 122.820 -0.049 0.000 6.325 203 A HA -0.192 4.127 4.320 -0.001 0.000 0.352 203 A C 0.478 178.051 177.584 -0.018 0.000 1.933 203 A CA 1.069 53.076 52.037 -0.049 0.000 0.613 203 A CB -1.695 17.288 19.000 -0.029 0.000 1.856 203 A HN 1.056 nan 8.150 nan 0.000 0.410 204 K N -2.413 117.969 120.400 -0.029 0.000 1.779 204 K HA -0.305 4.014 4.320 -0.001 0.000 0.128 204 K C 0.532 177.159 176.600 0.044 0.000 1.288 204 K CA 1.609 57.908 56.287 0.020 0.000 0.398 204 K CB -1.423 31.105 32.500 0.046 0.000 0.609 204 K HN 0.843 nan 8.250 nan 0.000 0.874 205 D N 0.982 121.462 120.400 0.133 0.000 2.263 205 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 205 D C 1.673 178.052 176.300 0.132 0.000 0.971 205 D CA 0.990 55.126 54.000 0.227 0.000 0.867 205 D CB -0.079 40.828 40.800 0.179 0.000 0.929 205 D HN 0.258 nan 8.370 nan 0.000 0.492 206 L N 0.736 121.974 121.223 0.024 0.000 2.610 206 L HA -0.017 4.323 4.340 -0.001 0.000 0.232 206 L C 1.913 178.687 176.870 -0.160 0.000 1.149 206 L CA 0.449 55.250 54.840 -0.065 0.000 0.872 206 L CB -0.047 41.955 42.059 -0.096 0.000 0.992 206 L HN -0.048 nan 8.230 nan 0.000 0.447 207 E N -0.182 119.838 120.200 -0.300 0.000 2.274 207 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 207 E C -0.163 176.098 176.600 -0.566 0.000 0.996 207 E CA 0.630 56.743 56.400 -0.478 0.000 0.840 207 E CB 0.049 29.341 29.700 -0.680 0.000 0.772 207 E HN 0.415 nan 8.360 nan 0.000 0.491 208 Y N 0.510 120.787 120.300 -0.038 0.000 2.327 208 Y HA 0.149 4.699 4.550 -0.001 0.000 0.336 208 Y C 1.537 177.407 175.900 -0.050 0.000 1.035 208 Y CA -0.450 57.626 58.100 -0.039 0.000 1.165 208 Y CB 0.864 39.304 38.460 -0.033 0.000 1.181 208 Y HN -0.173 nan 8.280 nan 0.000 0.494 209 L N 2.420 123.679 121.223 0.061 0.000 2.549 209 L HA -0.178 4.161 4.340 -0.001 0.000 0.229 209 L C 1.002 177.879 176.870 0.012 0.000 1.158 209 L CA 0.768 55.614 54.840 0.009 0.000 0.842 209 L CB -0.370 41.687 42.059 -0.003 0.000 0.952 209 L HN 0.751 nan 8.230 nan 0.000 0.452 210 N N -2.245 116.482 118.700 0.045 0.000 2.280 210 N HA -0.017 4.722 4.740 -0.001 0.000 0.192 210 N C 0.482 175.991 175.510 -0.002 0.000 1.109 210 N CA -0.103 52.954 53.050 0.011 0.000 0.855 210 N CB 0.060 38.551 38.487 0.006 0.000 0.974 210 N HN -0.034 nan 8.380 nan 0.000 0.482 211 S N -0.250 115.459 115.700 0.016 0.000 2.669 211 S HA 0.647 5.116 4.470 -0.001 0.000 0.270 211 S C 0.286 174.837 174.600 -0.082 0.000 1.225 211 S CA -0.486 57.704 58.200 -0.017 0.000 0.991 211 S CB 1.065 64.274 63.200 0.016 0.000 0.987 211 S HN 0.576 nan 8.310 nan 0.000 0.552 212 S N -0.836 114.779 115.700 -0.141 0.000 2.790 212 S HA 0.374 4.843 4.470 -0.001 0.000 0.292 212 S C 0.545 174.939 174.600 -0.343 0.000 1.197 212 S CA -0.440 57.628 58.200 -0.220 0.000 0.851 212 S CB 0.673 63.741 63.200 -0.221 0.000 1.217 212 S HN 0.367 nan 8.310 nan 0.000 0.526 213 V N 1.994 121.615 119.914 -0.490 0.000 2.720 213 V HA -0.101 4.018 4.120 -0.001 0.000 0.256 213 V C 2.188 177.683 176.094 -0.999 0.000 1.082 213 V CA 2.108 63.946 62.300 -0.770 0.000 1.101 213 V CB -1.151 30.099 31.823 -0.956 0.000 0.693 213 V HN 0.838 nan 8.190 nan 0.000 0.479 214 K N 0.407 120.332 120.400 -0.791 0.000 2.281 214 K HA -0.112 4.207 4.320 -0.001 0.000 0.203 214 K C 1.687 178.211 176.600 -0.127 0.000 1.046 214 K CA 1.862 57.863 56.287 -0.477 0.000 0.938 214 K CB -0.309 32.040 32.500 -0.252 0.000 0.737 214 K HN 0.777 nan 8.250 nan 0.000 0.458 215 I N -2.515 117.967 120.570 -0.147 0.000 3.793 215 I HA 0.085 4.254 4.170 -0.001 0.000 0.315 215 I C 0.030 176.183 176.117 0.059 0.000 1.275 215 I CA -0.300 60.999 61.300 -0.002 0.000 1.214 215 I CB 0.409 38.425 38.000 0.027 0.000 1.018 215 I HN -0.309 nan 8.210 nan 0.000 0.439 216 V N 2.854 122.711 119.914 -0.095 0.000 2.481 216 V HA 0.282 4.402 4.120 -0.001 0.000 0.286 216 V C -0.183 175.978 176.094 0.111 0.000 1.042 216 V CA -0.474 61.727 62.300 -0.165 0.000 0.928 216 V CB 1.231 32.753 31.823 -0.501 0.000 0.986 216 V HN 0.338 nan 8.190 nan 0.000 0.462 217 N N 5.782 124.559 118.700 0.129 0.000 2.699 217 N HA 0.300 5.039 4.740 -0.001 0.000 0.232 217 N C -2.536 173.023 175.510 0.082 0.000 1.027 217 N CA -1.096 52.032 53.050 0.130 0.000 0.920 217 N CB 1.480 40.037 38.487 0.117 0.000 1.148 217 N HN 0.468 nan 8.380 nan 0.000 0.509 218 P HA 0.019 nan 4.420 nan 0.000 0.265 218 P C 0.865 178.251 177.300 0.144 0.000 1.187 218 P CA 0.011 63.203 63.100 0.154 0.000 0.766 218 P CB 0.930 32.760 31.700 0.217 0.000 0.820 219 I N -1.178 119.512 120.570 0.199 0.000 4.018 219 I HA 0.226 4.395 4.170 -0.001 0.000 0.337 219 I C 1.185 177.379 176.117 0.128 0.000 1.327 219 I CA 0.204 61.597 61.300 0.155 0.000 1.100 219 I CB -0.162 37.945 38.000 0.179 0.000 1.025 219 I HN 0.093 nan 8.210 nan 0.000 0.396 220 M N 1.094 120.780 119.600 0.143 0.000 2.300 220 M HA 0.468 4.947 4.480 -0.001 0.000 0.313 220 M C 0.623 176.985 176.300 0.102 0.000 0.988 220 M CA -0.013 55.353 55.300 0.110 0.000 1.012 220 M CB 1.576 34.243 32.600 0.111 0.000 1.586 220 M HN 0.369 nan 8.290 nan 0.000 0.562 221 G N 0.393 109.263 108.800 0.117 0.000 2.663 221 G HA2 0.553 4.512 3.960 -0.001 0.000 0.299 221 G HA3 0.553 4.512 3.960 -0.001 0.000 0.299 221 G C -1.313 173.629 174.900 0.070 0.000 1.372 221 G CA -0.575 44.589 45.100 0.106 0.000 0.781 221 G HN -0.016 nan 8.290 nan 0.000 0.491 222 V N -2.271 117.669 119.914 0.043 0.000 3.134 222 V HA 0.654 4.774 4.120 -0.001 0.000 0.313 222 V C 0.092 176.052 176.094 -0.224 0.000 1.069 222 V CA -1.066 61.191 62.300 -0.071 0.000 1.048 222 V CB 1.385 33.158 31.823 -0.083 0.000 1.119 222 V HN 0.599 nan 8.190 nan 0.000 0.461 223 K N 2.201 122.277 120.400 -0.541 0.000 2.187 223 K HA 0.234 4.553 4.320 -0.001 0.000 0.242 223 K C 0.605 176.524 176.600 -1.134 0.000 1.179 223 K CA 0.130 55.573 56.287 -1.408 0.000 1.097 223 K CB -0.294 31.431 32.500 -1.292 0.000 1.634 223 K HN 0.798 nan 8.250 nan 0.000 0.335 224 F N -0.707 118.892 119.950 -0.585 0.000 2.408 224 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 224 F C 1.353 177.102 175.800 -0.085 0.000 1.090 224 F CA 0.089 57.968 58.000 -0.202 0.000 1.427 224 F CB -0.616 38.396 39.000 0.021 0.000 1.070 224 F HN 0.427 nan 8.300 nan 0.000 0.549 225 W N 0.730 121.716 121.300 -0.523 0.000 3.047 225 W HA 0.188 4.847 4.660 -0.002 0.000 0.250 225 W C 0.155 176.601 176.519 -0.122 0.000 1.314 225 W CA -0.128 57.055 57.345 -0.270 0.000 1.540 225 W CB -0.685 28.528 29.460 -0.412 0.000 1.127 225 W HN -0.056 nan 8.180 nan 0.000 0.679 226 D N 1.924 122.069 120.400 -0.425 0.000 2.411 226 D HA -0.007 4.632 4.640 -0.001 0.000 0.225 226 D C 1.250 177.480 176.300 -0.116 0.000 1.156 226 D CA 0.074 53.937 54.000 -0.229 0.000 0.874 226 D CB 0.903 41.484 40.800 -0.365 0.000 1.034 226 D HN 0.038 nan 8.370 nan 0.000 0.502 227 E N 1.670 121.855 120.200 -0.024 0.000 2.267 227 E HA -0.161 4.188 4.350 -0.001 0.000 0.197 227 E C 1.659 178.247 176.600 -0.020 0.000 0.998 227 E CA 0.773 57.172 56.400 -0.002 0.000 0.830 227 E CB -0.084 29.629 29.700 0.023 0.000 0.751 227 E HN 0.577 nan 8.360 nan 0.000 0.491 228 S N -0.047 115.631 115.700 -0.037 0.000 2.489 228 S HA 0.000 4.469 4.470 -0.001 0.000 0.228 228 S C 1.124 175.693 174.600 -0.052 0.000 0.995 228 S CA -0.123 58.055 58.200 -0.036 0.000 0.934 228 S CB -0.042 63.138 63.200 -0.033 0.000 0.771 228 S HN -0.078 nan 8.310 nan 0.000 0.522 229 V N 2.755 122.620 119.914 -0.082 0.000 2.470 229 V HA 0.529 4.649 4.120 -0.001 0.000 0.276 229 V C 0.688 176.747 176.094 -0.059 0.000 1.040 229 V CA -0.107 62.137 62.300 -0.093 0.000 1.008 229 V CB 0.136 31.864 31.823 -0.159 0.000 0.990 229 V HN 0.629 nan 8.190 nan 0.000 0.477 230 K N 6.066 126.437 120.400 -0.048 0.000 2.258 230 K HA 0.684 5.004 4.320 -0.001 0.000 0.284 230 K C -0.632 175.945 176.600 -0.039 0.000 1.051 230 K CA -0.173 56.096 56.287 -0.030 0.000 0.923 230 K CB 0.458 32.945 32.500 -0.023 0.000 1.046 230 K HN 0.722 nan 8.250 nan 0.000 0.474 231 I N 4.664 125.221 120.570 -0.021 0.000 2.493 231 I HA 0.228 4.397 4.170 -0.001 0.000 0.279 231 I C -2.389 173.736 176.117 0.013 0.000 1.045 231 I CA -2.029 59.248 61.300 -0.039 0.000 1.106 231 I CB 2.040 40.026 38.000 -0.024 0.000 1.216 231 I HN 0.521 nan 8.210 nan 0.000 0.459 232 P HA 0.248 nan 4.420 nan 0.000 0.271 232 P C -0.059 177.331 177.300 0.149 0.000 1.216 232 P CA -0.261 62.874 63.100 0.059 0.000 0.771 232 P CB 0.783 32.506 31.700 0.039 0.000 0.864 233 A N 2.393 125.293 122.820 0.133 0.000 2.520 233 A HA 0.209 4.528 4.320 -0.001 0.000 0.235 233 A C 0.252 177.925 177.584 0.149 0.000 1.065 233 A CA 0.244 52.369 52.037 0.147 0.000 0.764 233 A CB -0.176 18.871 19.000 0.079 0.000 1.002 233 A HN 0.657 nan 8.150 nan 0.000 0.502 234 E N 0.858 121.124 120.200 0.111 0.000 2.290 234 E HA 0.353 4.702 4.350 -0.001 0.000 0.274 234 E C -0.999 175.597 176.600 -0.007 0.000 0.889 234 E CA -0.451 55.997 56.400 0.080 0.000 0.760 234 E CB 1.301 31.125 29.700 0.206 0.000 1.206 234 E HN 0.745 nan 8.360 nan 0.000 0.419 235 E N 2.941 123.149 120.200 0.014 0.000 2.249 235 E HA 0.446 4.795 4.350 -0.001 0.000 0.280 235 E C -1.564 175.036 176.600 -0.001 0.000 1.016 235 E CA -0.677 55.724 56.400 0.001 0.000 0.830 235 E CB 1.807 31.515 29.700 0.013 0.000 1.081 235 E HN 0.266 nan 8.360 nan 0.000 0.395 236 V N 3.395 123.301 119.914 -0.013 0.000 2.888 236 V HA 0.594 4.713 4.120 -0.001 0.000 0.309 236 V C -1.001 175.093 176.094 -0.001 0.000 1.114 236 V CA -0.147 62.149 62.300 -0.007 0.000 0.940 236 V CB 2.267 34.073 31.823 -0.029 0.000 1.021 236 V HN 0.882 nan 8.190 nan 0.000 0.426 237 T N 2.834 117.395 114.554 0.011 0.000 2.887 237 T HA 0.846 5.195 4.350 -0.001 0.000 0.288 237 T C -1.036 173.677 174.700 0.023 0.000 1.021 237 T CA -0.713 61.398 62.100 0.019 0.000 1.000 237 T CB 1.657 70.538 68.868 0.021 0.000 1.034 237 T HN 0.846 nan 8.240 nan 0.000 0.467 238 V N 2.462 122.398 119.914 0.037 0.000 2.577 238 V HA 0.663 4.782 4.120 -0.001 0.000 0.303 238 V C -0.194 175.936 176.094 0.061 0.000 1.042 238 V CA -0.930 61.386 62.300 0.027 0.000 0.872 238 V CB 1.780 33.639 31.823 0.059 0.000 0.998 238 V HN 1.032 nan 8.190 nan 0.000 0.423 239 R N 3.329 123.819 120.500 -0.016 0.000 2.599 239 R HA 0.740 5.079 4.340 -0.001 0.000 0.295 239 R C -1.855 174.409 176.300 -0.060 0.000 0.963 239 R CA -0.425 55.703 56.100 0.046 0.000 0.883 239 R CB 1.525 31.849 30.300 0.040 0.000 1.171 239 R HN 0.513 nan 8.270 nan 0.000 0.450 240 F N 1.240 121.232 119.950 0.070 0.000 2.538 240 F HA 0.387 4.913 4.527 -0.001 0.000 0.325 240 F C -0.181 175.669 175.800 0.082 0.000 1.066 240 F CA -0.667 57.390 58.000 0.094 0.000 0.946 240 F CB 2.146 41.203 39.000 0.094 0.000 1.199 240 F HN 0.462 nan 8.300 nan 0.000 0.473 241 E N 1.207 121.589 120.200 0.304 0.000 2.283 241 E HA 0.289 4.638 4.350 -0.001 0.000 0.258 241 E C -0.991 175.763 176.600 0.257 0.000 0.893 241 E CA -0.454 56.077 56.400 0.218 0.000 0.798 241 E CB 0.985 30.784 29.700 0.164 0.000 1.242 241 E HN 0.558 nan 8.360 nan 0.000 0.414 242 Q N 3.124 123.025 119.800 0.169 0.000 2.453 242 Q HA -0.306 4.033 4.340 -0.001 0.000 0.294 242 Q C 0.738 176.763 176.000 0.043 0.000 1.295 242 Q CA 1.069 56.940 55.803 0.114 0.000 0.853 242 Q CB -1.590 27.237 28.738 0.147 0.000 1.193 242 Q HN 1.172 nan 8.270 nan 0.000 0.461 243 G N -1.084 107.793 108.800 0.127 0.000 2.225 243 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.254 243 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.254 243 G C -0.127 174.925 174.900 0.253 0.000 0.988 243 G CA 0.306 45.504 45.100 0.163 0.000 0.625 243 G HN 0.577 nan 8.290 nan 0.000 0.527 244 H N 1.787 121.065 119.070 0.345 0.000 2.562 244 H HA 0.362 4.917 4.556 -0.001 0.000 0.314 244 H C -2.370 173.021 175.328 0.104 0.000 1.079 244 H CA -1.324 54.859 56.048 0.225 0.000 1.349 244 H CB 1.588 31.418 29.762 0.114 0.000 1.432 244 H HN 0.187 nan 8.280 nan 0.000 0.479 245 P HA -0.020 nan 4.420 nan 0.000 0.281 245 P C 0.940 178.140 177.300 -0.166 0.000 1.286 245 P CA -0.104 62.666 63.100 -0.550 0.000 0.772 245 P CB 1.159 32.523 31.700 -0.560 0.000 0.862 246 V N 0.940 120.787 119.914 -0.112 0.000 3.570 246 V HA 0.629 4.748 4.120 -0.001 0.000 0.257 246 V C 0.543 176.701 176.094 0.106 0.000 1.272 246 V CA 0.358 62.681 62.300 0.038 0.000 1.079 246 V CB -0.171 31.680 31.823 0.047 0.000 0.829 246 V HN 0.508 nan 8.190 nan 0.000 0.454 247 A N 0.530 123.382 122.820 0.054 0.000 2.486 247 A HA 0.864 5.184 4.320 -0.001 0.000 0.300 247 A C -1.302 176.345 177.584 0.104 0.000 1.048 247 A CA -0.550 51.542 52.037 0.090 0.000 0.696 247 A CB 1.809 20.812 19.000 0.005 0.000 1.278 247 A HN 0.336 nan 8.150 nan 0.000 0.405 248 L N 2.075 123.406 121.223 0.180 0.000 2.376 248 L HA 0.430 4.769 4.340 -0.001 0.000 0.275 248 L C -0.203 176.714 176.870 0.078 0.000 0.987 248 L CA -0.878 54.047 54.840 0.141 0.000 0.828 248 L CB 1.618 43.820 42.059 0.238 0.000 1.249 248 L HN 0.827 nan 8.230 nan 0.000 0.409 249 N N 2.864 121.589 118.700 0.041 0.000 2.721 249 N HA -0.210 4.529 4.740 -0.001 0.000 0.249 249 N C 0.998 176.506 175.510 -0.004 0.000 1.072 249 N CA 1.296 54.358 53.050 0.021 0.000 0.710 249 N CB -0.764 37.741 38.487 0.029 0.000 0.993 249 N HN 1.156 nan 8.380 nan 0.000 0.547 250 G N -1.423 107.370 108.800 -0.011 0.000 2.184 250 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.264 250 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.264 250 G C 0.006 174.858 174.900 -0.081 0.000 0.975 250 G CA 0.982 46.062 45.100 -0.034 0.000 0.642 250 G HN 0.533 nan 8.290 nan 0.000 0.536 251 K N 1.265 121.588 120.400 -0.128 0.000 2.138 251 K HA 0.581 4.900 4.320 -0.001 0.000 0.263 251 K C 0.696 177.001 176.600 -0.491 0.000 0.965 251 K CA 0.012 56.130 56.287 -0.282 0.000 0.868 251 K CB 1.581 33.890 32.500 -0.318 0.000 1.083 251 K HN 0.314 nan 8.250 nan 0.000 0.443 252 T N -1.148 113.102 114.554 -0.508 0.000 2.884 252 T HA 0.621 4.970 4.350 -0.001 0.000 0.277 252 T C -0.267 173.892 174.700 -0.901 0.000 0.976 252 T CA -0.597 61.213 62.100 -0.484 0.000 0.956 252 T CB 0.380 69.141 68.868 -0.179 0.000 1.113 252 T HN 0.310 nan 8.240 nan 0.000 0.554 253 F N -0.828 119.106 119.950 -0.026 0.000 2.613 253 F HA 0.469 4.995 4.527 -0.001 0.000 0.314 253 F C 1.651 177.438 175.800 -0.020 0.000 1.075 253 F CA -1.007 56.980 58.000 -0.022 0.000 0.945 253 F CB 2.002 40.988 39.000 -0.024 0.000 1.310 253 F HN 0.714 nan 8.300 nan 0.000 0.467 254 S N -0.982 114.816 115.700 0.164 0.000 2.453 254 S HA 0.043 4.513 4.470 -0.001 0.000 0.231 254 S C -0.181 174.467 174.600 0.080 0.000 1.005 254 S CA 1.168 59.419 58.200 0.085 0.000 0.949 254 S CB -0.735 62.503 63.200 0.063 0.000 0.774 254 S HN 0.757 nan 8.310 nan 0.000 0.510 255 D N -1.392 119.073 120.400 0.109 0.000 2.671 255 D HA 0.291 4.930 4.640 -0.001 0.000 0.273 255 D C -0.731 175.590 176.300 0.034 0.000 1.264 255 D CA -0.699 53.335 54.000 0.058 0.000 0.788 255 D CB 0.016 40.835 40.800 0.032 0.000 1.324 255 D HN -0.226 nan 8.370 nan 0.000 0.424 256 D N -0.260 120.141 120.400 0.002 0.000 2.218 256 D HA -0.067 4.572 4.640 -0.001 0.000 0.204 256 D C 2.009 178.254 176.300 -0.091 0.000 0.976 256 D CA 0.790 54.764 54.000 -0.043 0.000 0.853 256 D CB 0.064 40.860 40.800 -0.007 0.000 0.939 256 D HN 0.251 nan 8.370 nan 0.000 0.481 257 V N 1.637 121.519 119.914 -0.054 0.000 2.295 257 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 257 V C 2.368 178.399 176.094 -0.104 0.000 1.049 257 V CA 1.517 63.781 62.300 -0.060 0.000 1.024 257 V CB -0.302 31.507 31.823 -0.024 0.000 0.648 257 V HN 0.135 nan 8.190 nan 0.000 0.447 258 E N -0.503 119.644 120.200 -0.088 0.000 2.110 258 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 258 E C 2.113 178.424 176.600 -0.483 0.000 0.988 258 E CA 1.158 57.495 56.400 -0.104 0.000 0.804 258 E CB -0.465 29.295 29.700 0.100 0.000 0.745 258 E HN 0.469 nan 8.360 nan 0.000 0.458 259 M N 0.455 119.604 119.600 -0.752 0.000 2.067 259 M HA -0.139 4.340 4.480 -0.001 0.000 0.260 259 M C 2.239 178.120 176.300 -0.698 0.000 1.069 259 M CA 1.431 55.890 55.300 -1.401 0.000 1.117 259 M CB -0.439 31.692 32.600 -0.783 0.000 1.334 259 M HN 0.119 nan 8.290 nan 0.000 0.407 260 M N 0.766 120.143 119.600 -0.372 0.000 2.149 260 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 260 M C 1.652 177.840 176.300 -0.186 0.000 1.064 260 M CA 1.493 56.657 55.300 -0.227 0.000 1.102 260 M CB -0.773 31.743 32.600 -0.139 0.000 1.369 260 M HN 0.293 nan 8.290 nan 0.000 0.408 261 L N 0.067 121.184 121.223 -0.177 0.000 2.083 261 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 261 L C 2.401 179.214 176.870 -0.094 0.000 1.083 261 L CA 1.984 56.764 54.840 -0.099 0.000 0.752 261 L CB -1.321 40.702 42.059 -0.061 0.000 0.899 261 L HN 0.436 nan 8.230 nan 0.000 0.433 262 E N -0.480 119.621 120.200 -0.166 0.000 2.107 262 E HA -0.103 4.246 4.350 -0.001 0.000 0.191 262 E C 2.183 178.740 176.600 -0.070 0.000 0.982 262 E CA 1.232 57.588 56.400 -0.074 0.000 0.809 262 E CB -0.154 29.536 29.700 -0.016 0.000 0.756 262 E HN 0.338 nan 8.360 nan 0.000 0.459 263 A N 0.902 123.635 122.820 -0.146 0.000 1.908 263 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 263 A C 2.030 179.575 177.584 -0.065 0.000 1.181 263 A CA 1.858 53.832 52.037 -0.104 0.000 0.627 263 A CB -0.851 18.062 19.000 -0.145 0.000 0.818 263 A HN 0.293 nan 8.150 nan 0.000 0.445 264 N N -0.157 118.503 118.700 -0.066 0.000 2.104 264 N HA -0.145 4.594 4.740 -0.001 0.000 0.190 264 N C 1.835 177.346 175.510 0.001 0.000 1.024 264 N CA 1.524 54.554 53.050 -0.032 0.000 0.853 264 N CB -0.448 38.024 38.487 -0.025 0.000 1.008 264 N HN 0.551 nan 8.380 nan 0.000 0.424 265 R N 0.403 120.906 120.500 0.006 0.000 2.081 265 R HA 0.019 4.358 4.340 -0.001 0.000 0.235 265 R C 2.294 178.621 176.300 0.046 0.000 1.131 265 R CA 0.909 57.025 56.100 0.026 0.000 0.960 265 R CB -0.401 29.917 30.300 0.031 0.000 0.856 265 R HN 0.262 nan 8.270 nan 0.000 0.436 266 I N -0.002 120.597 120.570 0.049 0.000 2.113 266 I HA -0.200 3.969 4.170 -0.001 0.000 0.238 266 I C 2.581 178.779 176.117 0.135 0.000 1.070 266 I CA 1.675 63.026 61.300 0.085 0.000 1.332 266 I CB -0.734 37.296 38.000 0.049 0.000 1.044 266 I HN 0.318 nan 8.210 nan 0.000 0.402 267 G N 0.209 109.048 108.800 0.065 0.000 2.422 267 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.218 267 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.218 267 G C 1.704 176.668 174.900 0.106 0.000 1.140 267 G CA 0.729 45.870 45.100 0.070 0.000 0.775 267 G HN 0.512 nan 8.290 nan 0.000 0.545 268 G N 0.689 109.534 108.800 0.074 0.000 2.442 268 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 268 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 268 G C 1.844 176.768 174.900 0.040 0.000 1.141 268 G CA 0.536 45.675 45.100 0.066 0.000 0.763 268 G HN 0.435 nan 8.290 nan 0.000 0.554 269 R N -0.566 119.936 120.500 0.003 0.000 2.293 269 R HA -0.024 4.315 4.340 -0.001 0.000 0.219 269 R C 1.617 177.699 176.300 -0.365 0.000 1.091 269 R CA 1.025 57.026 56.100 -0.164 0.000 1.004 269 R CB -0.157 30.012 30.300 -0.218 0.000 0.865 269 R HN 0.510 nan 8.270 nan 0.000 0.469 270 H N -2.095 116.992 119.070 0.028 0.000 3.058 270 H HA 0.167 4.722 4.556 -0.001 0.000 0.258 270 H C 1.208 176.542 175.328 0.010 0.000 1.015 270 H CA 0.767 56.827 56.048 0.020 0.000 1.210 270 H CB 1.455 31.213 29.762 -0.005 0.000 1.481 270 H HN 0.373 nan 8.280 nan 0.000 0.492 271 G N 1.867 110.747 108.800 0.133 0.000 2.136 271 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 271 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 271 G C 0.136 175.010 174.900 -0.043 0.000 0.989 271 G CA 0.315 45.510 45.100 0.158 0.000 0.682 271 G HN 0.265 nan 8.290 nan 0.000 0.522 272 L N 0.331 121.555 121.223 0.002 0.000 2.514 272 L HA 0.491 4.830 4.340 -0.001 0.000 0.280 272 L C 1.693 178.578 176.870 0.024 0.000 1.223 272 L CA 2.242 57.068 54.840 -0.025 0.000 0.864 272 L CB 0.667 42.709 42.059 -0.027 0.000 1.118 272 L HN 1.594 nan 8.230 nan 0.000 0.494 273 G N 3.185 112.021 108.800 0.061 0.000 2.241 273 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 273 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 273 G C 0.544 175.581 174.900 0.228 0.000 0.998 273 G CA 0.225 45.426 45.100 0.168 0.000 0.621 273 G HN 0.574 nan 8.290 nan 0.000 0.519 274 M N 2.043 121.769 119.600 0.210 0.000 2.252 274 M HA 0.414 4.894 4.480 -0.001 0.000 0.348 274 M C 0.875 177.327 176.300 0.254 0.000 1.334 274 M CA 1.130 56.607 55.300 0.295 0.000 1.071 274 M CB 0.734 33.617 32.600 0.472 0.000 1.763 274 M HN 0.672 nan 8.290 nan 0.000 0.452 275 S N 1.665 117.510 115.700 0.243 0.000 2.661 275 S HA 0.589 5.058 4.470 -0.001 0.000 0.285 275 S C -1.461 173.226 174.600 0.145 0.000 1.138 275 S CA -1.081 57.227 58.200 0.180 0.000 0.855 275 S CB 2.509 65.799 63.200 0.150 0.000 1.136 275 S HN 0.662 nan 8.310 nan 0.000 0.484 276 D N 0.932 121.379 120.400 0.079 0.000 2.505 276 D HA 0.349 4.988 4.640 -0.001 0.000 0.250 276 D C -1.208 175.111 176.300 0.031 0.000 1.164 276 D CA -0.198 53.805 54.000 0.005 0.000 0.870 276 D CB 1.390 42.161 40.800 -0.049 0.000 1.160 276 D HN 0.468 nan 8.370 nan 0.000 0.549 277 Q N 2.865 122.709 119.800 0.073 0.000 2.365 277 Q HA 0.479 4.818 4.340 -0.001 0.000 0.269 277 Q C -0.188 175.810 176.000 -0.004 0.000 1.061 277 Q CA -0.781 55.047 55.803 0.043 0.000 0.816 277 Q CB 2.818 31.594 28.738 0.063 0.000 1.325 277 Q HN 0.537 nan 8.270 nan 0.000 0.446 278 I N 2.679 123.223 120.570 -0.043 0.000 2.339 278 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 278 I C 0.559 176.630 176.117 -0.077 0.000 0.994 278 I CA -0.307 60.960 61.300 -0.055 0.000 1.191 278 I CB 1.004 38.971 38.000 -0.054 0.000 1.343 278 I HN 0.567 nan 8.210 nan 0.000 0.458 279 E N 6.540 126.693 120.200 -0.078 0.000 2.393 279 E HA 0.433 4.782 4.350 -0.001 0.000 0.265 279 E C -1.462 175.087 176.600 -0.085 0.000 0.941 279 E CA -0.950 55.373 56.400 -0.128 0.000 0.801 279 E CB 1.612 31.191 29.700 -0.201 0.000 1.313 279 E HN 0.363 nan 8.360 nan 0.000 0.435 280 N N 1.210 119.841 118.700 -0.115 0.000 2.425 280 N HA 0.261 5.000 4.740 -0.001 0.000 0.268 280 N C -0.281 175.261 175.510 0.053 0.000 0.991 280 N CA -0.404 52.623 53.050 -0.039 0.000 0.931 280 N CB 1.698 40.158 38.487 -0.045 0.000 1.130 280 N HN 0.267 nan 8.380 nan 0.000 0.493 281 R N 1.202 121.767 120.500 0.108 0.000 2.726 281 R HA 0.263 4.602 4.340 -0.001 0.000 0.272 281 R C 1.719 178.135 176.300 0.193 0.000 1.097 281 R CA -0.409 55.812 56.100 0.202 0.000 1.198 281 R CB 0.975 31.331 30.300 0.092 0.000 1.114 281 R HN 0.523 nan 8.270 nan 0.000 0.550 282 I N 1.263 121.945 120.570 0.186 0.000 2.286 282 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 282 I C 1.942 178.094 176.117 0.059 0.000 1.115 282 I CA 1.464 62.834 61.300 0.117 0.000 1.392 282 I CB -0.245 37.780 38.000 0.043 0.000 1.065 282 I HN 0.607 nan 8.210 nan 0.000 0.418 283 I N -0.857 119.737 120.570 0.040 0.000 3.686 283 I HA 0.086 4.255 4.170 -0.001 0.000 0.308 283 I C -0.135 175.994 176.117 0.020 0.000 1.254 283 I CA 0.144 61.456 61.300 0.020 0.000 1.175 283 I CB -0.856 37.149 38.000 0.008 0.000 1.009 283 I HN 0.207 nan 8.210 nan 0.000 0.459 284 E N 0.730 120.948 120.200 0.029 0.000 2.252 284 E HA -0.186 4.163 4.350 -0.001 0.000 0.218 284 E C 0.018 176.623 176.600 0.008 0.000 1.253 284 E CA 0.351 56.762 56.400 0.018 0.000 0.705 284 E CB -1.422 28.285 29.700 0.011 0.000 1.172 284 E HN 0.802 nan 8.360 nan 0.000 0.369 285 A N 0.828 123.653 122.820 0.008 0.000 2.556 285 A HA 0.672 4.991 4.320 -0.001 0.000 0.294 285 A C -0.590 176.991 177.584 -0.004 0.000 1.091 285 A CA -0.885 51.150 52.037 -0.003 0.000 0.704 285 A CB 1.527 20.522 19.000 -0.008 0.000 1.300 285 A HN 0.081 nan 8.150 nan 0.000 0.406 286 K N 0.488 120.878 120.400 -0.017 0.000 2.095 286 K HA 0.697 5.016 4.320 -0.001 0.000 0.252 286 K C -0.119 176.463 176.600 -0.029 0.000 0.977 286 K CA -0.250 56.023 56.287 -0.023 0.000 0.900 286 K CB 1.633 34.113 32.500 -0.034 0.000 1.060 286 K HN 0.878 nan 8.250 nan 0.000 0.449 287 S N 0.900 116.584 115.700 -0.027 0.000 2.627 287 S HA 0.549 5.018 4.470 -0.001 0.000 0.283 287 S C -1.140 173.431 174.600 -0.048 0.000 1.127 287 S CA -1.073 57.104 58.200 -0.037 0.000 0.863 287 S CB 2.273 65.468 63.200 -0.008 0.000 1.121 287 S HN 0.511 nan 8.310 nan 0.000 0.479 288 R N 0.322 120.777 120.500 -0.075 0.000 2.621 288 R HA 0.746 5.085 4.340 -0.001 0.000 0.292 288 R C -0.560 175.652 176.300 -0.146 0.000 0.969 288 R CA -0.198 55.845 56.100 -0.094 0.000 0.887 288 R CB 1.527 31.759 30.300 -0.113 0.000 1.180 288 R HN 1.137 nan 8.270 nan 0.000 0.450 289 G N 3.039 111.717 108.800 -0.203 0.000 2.690 289 G HA2 0.587 4.546 3.960 -0.001 0.000 0.293 289 G HA3 0.587 4.546 3.960 -0.001 0.000 0.293 289 G C -1.310 173.123 174.900 -0.778 0.000 1.399 289 G CA -0.562 44.208 45.100 -0.550 0.000 0.890 289 G HN 0.456 nan 8.290 nan 0.000 0.485 290 I N 0.639 120.675 120.570 -0.889 0.000 2.436 290 I HA 0.438 4.608 4.170 -0.001 0.000 0.289 290 I C -1.152 174.551 176.117 -0.690 0.000 1.010 290 I CA -0.750 60.207 61.300 -0.571 0.000 1.098 290 I CB 1.925 39.727 38.000 -0.330 0.000 1.266 290 I HN 0.428 nan 8.210 nan 0.000 0.434 291 Y N 3.736 124.047 120.300 0.019 0.000 2.524 291 Y HA 0.550 5.099 4.550 -0.002 0.000 0.344 291 Y C -0.281 175.713 175.900 0.157 0.000 1.012 291 Y CA -0.880 57.256 58.100 0.060 0.000 1.068 291 Y CB 1.762 40.277 38.460 0.091 0.000 1.249 291 Y HN 0.418 nan 8.280 nan 0.000 0.468 292 E N 1.035 121.423 120.200 0.313 0.000 2.266 292 E HA 0.802 5.151 4.350 -0.001 0.000 0.268 292 E C -1.224 175.504 176.600 0.215 0.000 0.879 292 E CA -1.159 55.399 56.400 0.262 0.000 0.762 292 E CB 2.203 32.047 29.700 0.240 0.000 1.199 292 E HN 0.669 nan 8.360 nan 0.000 0.422 293 A N 3.528 126.437 122.820 0.149 0.000 3.134 293 A HA 0.200 4.519 4.320 -0.001 0.000 0.237 293 A C -2.198 175.326 177.584 -0.099 0.000 1.233 293 A CA -0.678 51.368 52.037 0.015 0.000 1.112 293 A CB 0.171 19.182 19.000 0.018 0.000 1.365 293 A HN 0.422 nan 8.150 nan 0.000 0.796 294 P HA -0.176 nan 4.420 nan 0.000 0.216 294 P C 1.657 178.886 177.300 -0.119 0.000 1.153 294 P CA 2.303 65.376 63.100 -0.045 0.000 0.858 294 P CB 0.082 31.792 31.700 0.017 0.000 0.789 295 G N -0.464 108.257 108.800 -0.132 0.000 2.394 295 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.215 295 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.215 295 G C 1.639 176.398 174.900 -0.235 0.000 1.165 295 G CA 0.634 45.643 45.100 -0.152 0.000 0.784 295 G HN 0.066 nan 8.290 nan 0.000 0.535 296 M N 1.325 120.709 119.600 -0.361 0.000 2.080 296 M HA -0.015 4.464 4.480 -0.001 0.000 0.260 296 M C 3.040 178.861 176.300 -0.797 0.000 1.068 296 M CA 1.480 56.429 55.300 -0.584 0.000 1.109 296 M CB -1.185 30.919 32.600 -0.826 0.000 1.342 296 M HN 0.321 nan 8.290 nan 0.000 0.405 297 A N 0.256 122.547 122.820 -0.883 0.000 1.908 297 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 297 A C 2.219 179.688 177.584 -0.191 0.000 1.181 297 A CA 1.557 53.263 52.037 -0.552 0.000 0.627 297 A CB -0.975 17.891 19.000 -0.224 0.000 0.818 297 A HN 0.434 nan 8.150 nan 0.000 0.445 298 L N -0.135 120.979 121.223 -0.182 0.000 2.017 298 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 298 L C 2.289 179.144 176.870 -0.025 0.000 1.073 298 L CA 1.793 56.562 54.840 -0.118 0.000 0.745 298 L CB -0.479 41.517 42.059 -0.106 0.000 0.894 298 L HN 0.417 nan 8.230 nan 0.000 0.432 299 L N -1.351 119.872 121.223 0.000 0.000 2.056 299 L HA -0.217 4.123 4.340 -0.001 0.000 0.207 299 L C 2.637 179.685 176.870 0.298 0.000 1.078 299 L CA 1.433 56.381 54.840 0.180 0.000 0.749 299 L CB -0.938 41.197 42.059 0.127 0.000 0.901 299 L HN 0.442 nan 8.230 nan 0.000 0.433 300 H N 0.608 119.716 119.070 0.063 0.000 2.319 300 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 300 H C 2.163 177.612 175.328 0.201 0.000 1.092 300 H CA 1.942 58.091 56.048 0.169 0.000 1.302 300 H CB -0.067 29.782 29.762 0.145 0.000 1.373 300 H HN 0.173 nan 8.280 nan 0.000 0.497 301 I N 0.170 120.783 120.570 0.071 0.000 2.179 301 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 301 I C 2.761 178.875 176.117 -0.005 0.000 1.088 301 I CA 1.176 62.458 61.300 -0.030 0.000 1.357 301 I CB -0.515 37.397 38.000 -0.146 0.000 1.051 301 I HN 0.459 nan 8.210 nan 0.000 0.409 302 A N -0.101 122.761 122.820 0.070 0.000 1.902 302 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 302 A C 2.301 179.902 177.584 0.029 0.000 1.181 302 A CA 1.533 53.642 52.037 0.121 0.000 0.623 302 A CB -1.076 18.104 19.000 0.301 0.000 0.818 302 A HN 0.508 nan 8.150 nan 0.000 0.443 303 Y N 0.794 121.005 120.300 -0.147 0.000 2.097 303 Y HA -0.227 4.323 4.550 -0.001 0.000 0.282 303 Y C 2.384 178.076 175.900 -0.348 0.000 1.152 303 Y CA 2.363 60.173 58.100 -0.483 0.000 1.136 303 Y CB -0.203 38.048 38.460 -0.348 0.000 0.975 303 Y HN 0.454 nan 8.280 nan 0.000 0.498 304 E N -0.554 119.581 120.200 -0.108 0.000 2.110 304 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 304 E C 2.235 178.719 176.600 -0.193 0.000 0.988 304 E CA 1.041 57.322 56.400 -0.198 0.000 0.804 304 E CB -0.192 29.429 29.700 -0.132 0.000 0.745 304 E HN 0.224 nan 8.360 nan 0.000 0.458 305 R N 1.483 121.906 120.500 -0.129 0.000 2.083 305 R HA -0.119 4.221 4.340 -0.001 0.000 0.237 305 R C 2.144 178.350 176.300 -0.156 0.000 1.137 305 R CA 1.289 57.328 56.100 -0.100 0.000 0.951 305 R CB -0.712 29.561 30.300 -0.045 0.000 0.851 305 R HN 0.154 nan 8.270 nan 0.000 0.434 306 L N 0.071 121.160 121.223 -0.223 0.000 2.046 306 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 306 L C 2.299 178.989 176.870 -0.300 0.000 1.077 306 L CA 1.009 55.695 54.840 -0.256 0.000 0.747 306 L CB -0.657 41.203 42.059 -0.333 0.000 0.896 306 L HN 0.243 nan 8.230 nan 0.000 0.432 307 L N 0.193 121.164 121.223 -0.420 0.000 2.013 307 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 307 L C 2.704 179.460 176.870 -0.190 0.000 1.073 307 L CA 2.632 57.251 54.840 -0.368 0.000 0.753 307 L CB -0.918 40.804 42.059 -0.561 0.000 0.890 307 L HN 0.466 nan 8.230 nan 0.000 0.432 308 T N -4.056 110.403 114.554 -0.159 0.000 2.962 308 T HA -0.012 4.337 4.350 -0.001 0.000 0.270 308 T C 1.726 176.390 174.700 -0.060 0.000 1.088 308 T CA 0.801 62.855 62.100 -0.077 0.000 1.127 308 T CB -0.944 67.891 68.868 -0.055 0.000 0.883 308 T HN 0.438 nan 8.240 nan 0.000 0.493 309 G N 0.233 108.980 108.800 -0.089 0.000 2.887 309 G HA2 0.335 4.294 3.960 -0.001 0.000 0.211 309 G HA3 0.335 4.294 3.960 -0.001 0.000 0.211 309 G C 1.285 176.158 174.900 -0.045 0.000 1.152 309 G CA -0.045 45.030 45.100 -0.042 0.000 0.769 309 G HN 0.570 nan 8.290 nan 0.000 0.541 310 I N -0.940 119.554 120.570 -0.127 0.000 3.616 310 I HA 0.253 4.422 4.170 -0.001 0.000 0.296 310 I C 0.509 176.447 176.117 -0.297 0.000 1.226 310 I CA 0.009 61.170 61.300 -0.231 0.000 1.394 310 I CB 0.286 38.068 38.000 -0.364 0.000 1.171 310 I HN -0.007 nan 8.210 nan 0.000 0.442 311 H N 1.816 120.842 119.070 -0.074 0.000 2.567 311 H HA 0.324 4.879 4.556 -0.001 0.000 0.345 311 H C -0.474 174.841 175.328 -0.022 0.000 1.169 311 H CA -0.680 55.339 56.048 -0.048 0.000 1.227 311 H CB 1.129 30.847 29.762 -0.073 0.000 1.607 311 H HN 0.210 nan 8.280 nan 0.000 0.534 312 N N 0.036 118.826 118.700 0.150 0.000 2.347 312 N HA -0.058 4.681 4.740 -0.001 0.000 0.253 312 N C 0.855 176.405 175.510 0.067 0.000 1.274 312 N CA -0.362 52.737 53.050 0.082 0.000 0.941 312 N CB 1.473 39.997 38.487 0.062 0.000 1.200 312 N HN 0.558 nan 8.380 nan 0.000 0.514 313 E N 0.278 120.508 120.200 0.050 0.000 2.049 313 E HA -0.270 4.080 4.350 -0.001 0.000 0.198 313 E C 0.846 177.468 176.600 0.038 0.000 1.007 313 E CA 2.088 58.516 56.400 0.046 0.000 0.809 313 E CB -0.178 29.544 29.700 0.036 0.000 0.749 313 E HN 0.588 nan 8.360 nan 0.000 0.450 314 D N -0.872 119.541 120.400 0.021 0.000 2.144 314 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 314 D C 1.896 178.186 176.300 -0.017 0.000 0.984 314 D CA 1.714 55.715 54.000 0.002 0.000 0.834 314 D CB -0.527 40.269 40.800 -0.007 0.000 0.955 314 D HN 0.246 nan 8.370 nan 0.000 0.465 315 T N 0.700 115.246 114.554 -0.013 0.000 2.821 315 T HA -0.016 4.333 4.350 -0.001 0.000 0.267 315 T C 2.195 176.860 174.700 -0.058 0.000 1.046 315 T CA 0.435 62.499 62.100 -0.060 0.000 1.139 315 T CB -0.068 68.758 68.868 -0.071 0.000 0.871 315 T HN 0.159 nan 8.240 nan 0.000 0.454 316 I N 1.485 122.054 120.570 -0.001 0.000 2.315 316 I HA -0.116 4.053 4.170 -0.001 0.000 0.248 316 I C 3.201 179.400 176.117 0.136 0.000 1.117 316 I CA 1.553 62.876 61.300 0.037 0.000 1.404 316 I CB -0.584 37.458 38.000 0.070 0.000 1.071 316 I HN 0.344 nan 8.210 nan 0.000 0.419 317 E N 0.693 120.958 120.200 0.107 0.000 2.106 317 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 317 E C 2.004 178.598 176.600 -0.010 0.000 0.984 317 E CA 1.266 57.734 56.400 0.113 0.000 0.806 317 E CB -0.729 29.000 29.700 0.047 0.000 0.750 317 E HN 0.621 nan 8.360 nan 0.000 0.458 318 Q N -1.726 117.990 119.800 -0.140 0.000 2.119 318 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 318 Q C 2.171 177.968 176.000 -0.339 0.000 0.972 318 Q CA 1.418 56.938 55.803 -0.472 0.000 0.847 318 Q CB -0.270 28.184 28.738 -0.472 0.000 0.903 318 Q HN 0.808 nan 8.270 nan 0.000 0.433 319 Y N 0.633 120.796 120.300 -0.228 0.000 2.128 319 Y HA -0.296 4.254 4.550 -0.001 0.000 0.284 319 Y C 2.120 177.940 175.900 -0.133 0.000 1.154 319 Y CA 1.806 59.804 58.100 -0.170 0.000 1.149 319 Y CB -0.231 38.106 38.460 -0.205 0.000 0.976 319 Y HN 0.185 nan 8.280 nan 0.000 0.505 320 H N -0.329 118.692 119.070 -0.081 0.000 2.326 320 H HA -0.051 4.504 4.556 -0.001 0.000 0.301 320 H C 2.369 177.620 175.328 -0.128 0.000 1.081 320 H CA 1.451 57.417 56.048 -0.137 0.000 1.334 320 H CB -0.728 29.050 29.762 0.027 0.000 1.385 320 H HN 0.520 nan 8.280 nan 0.000 0.504 321 A N 0.715 123.555 122.820 0.034 0.000 1.872 321 A HA -0.146 4.173 4.320 -0.001 0.000 0.214 321 A C 2.061 179.708 177.584 0.105 0.000 1.187 321 A CA 1.309 53.374 52.037 0.047 0.000 0.614 321 A CB -0.892 18.134 19.000 0.043 0.000 0.826 321 A HN 0.546 nan 8.150 nan 0.000 0.442 322 H N -1.123 117.917 119.070 -0.049 0.000 2.423 322 H HA -0.047 4.509 4.556 -0.001 0.000 0.297 322 H C 2.387 177.644 175.328 -0.118 0.000 1.075 322 H CA 0.231 56.239 56.048 -0.067 0.000 1.342 322 H CB 0.004 29.737 29.762 -0.048 0.000 1.395 322 H HN 0.545 nan 8.280 nan 0.000 0.530 323 G N 1.044 109.789 108.800 -0.091 0.000 2.433 323 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 323 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 323 G C 1.692 176.501 174.900 -0.152 0.000 1.186 323 G CA 0.303 45.260 45.100 -0.239 0.000 0.779 323 G HN 0.291 nan 8.290 nan 0.000 0.543 324 R N 0.036 120.488 120.500 -0.079 0.000 2.083 324 R HA -0.100 4.239 4.340 -0.001 0.000 0.237 324 R C 2.840 179.123 176.300 -0.030 0.000 1.137 324 R CA 1.653 57.745 56.100 -0.014 0.000 0.951 324 R CB -0.423 29.893 30.300 0.028 0.000 0.851 324 R HN 0.446 nan 8.270 nan 0.000 0.434 325 Q N 0.321 120.108 119.800 -0.022 0.000 2.096 325 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 325 Q C 2.108 178.066 176.000 -0.069 0.000 0.982 325 Q CA 1.259 57.039 55.803 -0.039 0.000 0.850 325 Q CB -0.174 28.553 28.738 -0.020 0.000 0.901 325 Q HN 0.146 nan 8.270 nan 0.000 0.422 326 L N 0.306 121.496 121.223 -0.056 0.000 2.083 326 L HA -0.056 4.283 4.340 -0.001 0.000 0.209 326 L C 2.082 178.927 176.870 -0.041 0.000 1.083 326 L CA 2.183 57.011 54.840 -0.020 0.000 0.752 326 L CB -1.104 40.956 42.059 0.001 0.000 0.899 326 L HN 0.219 nan 8.230 nan 0.000 0.433 327 G N -0.972 107.745 108.800 -0.138 0.000 2.440 327 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 327 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 327 G C 1.841 176.437 174.900 -0.507 0.000 1.154 327 G CA 0.817 45.787 45.100 -0.217 0.000 0.767 327 G HN 0.410 nan 8.290 nan 0.000 0.552 328 R N -0.183 119.963 120.500 -0.590 0.000 2.092 328 R HA 0.108 4.447 4.340 -0.001 0.000 0.231 328 R C 2.535 178.688 176.300 -0.246 0.000 1.119 328 R CA 0.838 56.529 56.100 -0.681 0.000 0.970 328 R CB -0.307 29.795 30.300 -0.330 0.000 0.864 328 R HN 0.393 nan 8.270 nan 0.000 0.440 329 L N 0.643 121.791 121.223 -0.125 0.000 2.046 329 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 329 L C 2.426 179.309 176.870 0.021 0.000 1.077 329 L CA 0.609 55.433 54.840 -0.027 0.000 0.747 329 L CB -0.500 41.560 42.059 0.002 0.000 0.896 329 L HN 0.267 nan 8.230 nan 0.000 0.432 330 L N -0.814 120.429 121.223 0.034 0.000 2.012 330 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 330 L C 2.454 179.290 176.870 -0.057 0.000 1.073 330 L CA 1.909 56.732 54.840 -0.027 0.000 0.748 330 L CB -0.918 40.970 42.059 -0.286 0.000 0.891 330 L HN 0.187 nan 8.230 nan 0.000 0.431 331 Y N 0.276 120.472 120.300 -0.173 0.000 2.274 331 Y HA -0.254 4.295 4.550 -0.001 0.000 0.290 331 Y C 2.448 178.318 175.900 -0.051 0.000 1.145 331 Y CA 2.038 60.093 58.100 -0.076 0.000 1.203 331 Y CB -0.112 38.334 38.460 -0.023 0.000 0.984 331 Y HN 0.430 nan 8.280 nan 0.000 0.533 332 Q N -0.676 119.154 119.800 0.050 0.000 2.444 332 Q HA 0.136 4.475 4.340 -0.001 0.000 0.206 332 Q C 1.265 177.202 176.000 -0.106 0.000 0.948 332 Q CA 0.586 56.381 55.803 -0.012 0.000 0.946 332 Q CB 0.253 29.000 28.738 0.015 0.000 1.027 332 Q HN 0.641 nan 8.270 nan 0.000 0.513 333 G N 1.514 110.247 108.800 -0.111 0.000 2.142 333 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.225 333 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.225 333 G C 0.271 174.967 174.900 -0.340 0.000 1.015 333 G CA -0.147 44.800 45.100 -0.255 0.000 0.716 333 G HN 0.302 nan 8.290 nan 0.000 0.508 334 R N -0.639 119.815 120.500 -0.076 0.000 2.652 334 R HA 0.202 4.541 4.340 -0.001 0.000 0.372 334 R C 1.478 177.828 176.300 0.084 0.000 1.104 334 R CA -0.468 55.615 56.100 -0.028 0.000 1.072 334 R CB -0.049 30.234 30.300 -0.029 0.000 1.367 334 R HN 0.594 nan 8.270 nan 0.000 0.577 335 W N 0.362 121.579 121.300 -0.138 0.000 2.387 335 W HA -0.154 4.505 4.660 -0.002 0.000 0.272 335 W C -0.199 176.046 176.519 -0.456 0.000 1.224 335 W CA 1.138 58.269 57.345 -0.355 0.000 1.210 335 W CB 0.098 29.227 29.460 -0.553 0.000 1.125 335 W HN 0.137 nan 8.180 nan 0.000 0.572 336 F N 0.272 120.331 119.950 0.182 0.000 2.653 336 F HA 0.139 4.665 4.527 -0.001 0.000 0.304 336 F C 0.199 175.987 175.800 -0.020 0.000 1.092 336 F CA -0.818 57.184 58.000 0.002 0.000 1.279 336 F CB -0.283 38.769 39.000 0.086 0.000 1.044 336 F HN -0.409 nan 8.300 nan 0.000 0.564 337 D N 0.109 120.561 120.400 0.086 0.000 2.362 337 D HA 0.011 4.650 4.640 -0.001 0.000 0.242 337 D C 1.523 177.821 176.300 -0.003 0.000 1.132 337 D CA 0.331 54.353 54.000 0.036 0.000 0.907 337 D CB 1.151 41.955 40.800 0.005 0.000 1.195 337 D HN 0.034 nan 8.370 nan 0.000 0.429 338 S N 1.377 117.072 115.700 -0.009 0.000 2.374 338 S HA -0.310 4.160 4.470 -0.001 0.000 0.227 338 S C 1.619 176.190 174.600 -0.049 0.000 1.037 338 S CA 1.260 59.444 58.200 -0.026 0.000 1.024 338 S CB -0.438 62.749 63.200 -0.022 0.000 0.861 338 S HN 0.652 nan 8.310 nan 0.000 0.456 339 Q N 1.845 121.615 119.800 -0.050 0.000 2.167 339 Q HA 0.093 4.432 4.340 -0.001 0.000 0.202 339 Q C 2.241 178.187 176.000 -0.090 0.000 0.970 339 Q CA 1.480 57.242 55.803 -0.068 0.000 0.855 339 Q CB -0.840 27.863 28.738 -0.059 0.000 0.911 339 Q HN 0.685 nan 8.270 nan 0.000 0.438 340 A N 1.906 124.670 122.820 -0.092 0.000 1.874 340 A HA 0.029 4.348 4.320 -0.001 0.000 0.214 340 A C 2.399 179.856 177.584 -0.212 0.000 1.189 340 A CA 0.811 52.764 52.037 -0.139 0.000 0.615 340 A CB -0.660 18.262 19.000 -0.131 0.000 0.830 340 A HN 0.292 nan 8.150 nan 0.000 0.443 341 L N -1.098 120.016 121.223 -0.182 0.000 2.043 341 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 341 L C 2.828 179.621 176.870 -0.128 0.000 1.075 341 L CA 2.033 56.769 54.840 -0.174 0.000 0.752 341 L CB -0.524 41.480 42.059 -0.092 0.000 0.891 341 L HN 0.578 nan 8.230 nan 0.000 0.432 342 M N -0.171 119.371 119.600 -0.097 0.000 2.117 342 M HA -0.227 4.252 4.480 -0.001 0.000 0.262 342 M C 2.229 178.482 176.300 -0.079 0.000 1.065 342 M CA 1.831 57.087 55.300 -0.073 0.000 1.114 342 M CB 0.001 32.556 32.600 -0.075 0.000 1.361 342 M HN 0.155 nan 8.290 nan 0.000 0.408 343 L N -0.657 120.497 121.223 -0.115 0.000 2.027 343 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 343 L C 2.848 179.683 176.870 -0.058 0.000 1.074 343 L CA 1.160 55.938 54.840 -0.104 0.000 0.745 343 L CB -0.912 41.073 42.059 -0.123 0.000 0.898 343 L HN 0.377 nan 8.230 nan 0.000 0.433 344 R N 0.740 121.162 120.500 -0.131 0.000 2.070 344 R HA -0.233 4.106 4.340 -0.001 0.000 0.233 344 R C 1.869 178.125 176.300 -0.074 0.000 1.137 344 R CA 2.481 58.489 56.100 -0.154 0.000 0.945 344 R CB -0.523 29.549 30.300 -0.380 0.000 0.845 344 R HN 0.325 nan 8.270 nan 0.000 0.430 345 D N 0.036 120.393 120.400 -0.070 0.000 2.123 345 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 345 D C 1.987 178.322 176.300 0.059 0.000 0.992 345 D CA 2.271 56.261 54.000 -0.016 0.000 0.833 345 D CB -0.007 40.785 40.800 -0.013 0.000 0.954 345 D HN 0.369 nan 8.370 nan 0.000 0.455 346 S N -0.399 115.363 115.700 0.103 0.000 2.368 346 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 346 S C 2.275 177.038 174.600 0.272 0.000 1.030 346 S CA 0.848 59.197 58.200 0.249 0.000 0.999 346 S CB -0.811 62.499 63.200 0.183 0.000 0.844 346 S HN 0.370 nan 8.310 nan 0.000 0.459 347 L N 0.995 122.318 121.223 0.166 0.000 2.056 347 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 347 L C 3.170 180.112 176.870 0.120 0.000 1.078 347 L CA 1.430 56.367 54.840 0.161 0.000 0.749 347 L CB -0.632 41.515 42.059 0.146 0.000 0.901 347 L HN 0.408 nan 8.230 nan 0.000 0.433 348 Q N -0.263 119.575 119.800 0.063 0.000 2.050 348 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 348 Q C 2.401 178.374 176.000 -0.045 0.000 0.980 348 Q CA 1.489 57.303 55.803 0.017 0.000 0.840 348 Q CB -0.047 28.685 28.738 -0.011 0.000 0.898 348 Q HN 0.437 nan 8.270 nan 0.000 0.424 349 R N -0.705 119.732 120.500 -0.106 0.000 2.066 349 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 349 R C 1.660 177.623 176.300 -0.561 0.000 1.131 349 R CA 1.610 57.480 56.100 -0.383 0.000 0.955 349 R CB -0.042 29.940 30.300 -0.530 0.000 0.851 349 R HN 0.340 nan 8.270 nan 0.000 0.432 350 W N -1.368 119.946 121.300 0.024 0.000 2.996 350 W HA 0.155 4.814 4.660 -0.001 0.000 0.270 350 W C 1.583 178.095 176.519 -0.012 0.000 1.280 350 W CA -0.218 57.139 57.345 0.019 0.000 1.549 350 W CB 0.214 29.675 29.460 0.003 0.000 1.079 350 W HN -0.170 nan 8.180 nan 0.000 0.629 351 V N -0.094 119.881 119.914 0.102 0.000 2.602 351 V HA 0.083 4.202 4.120 -0.001 0.000 0.235 351 V C 2.221 178.396 176.094 0.136 0.000 1.087 351 V CA 1.563 63.834 62.300 -0.048 0.000 1.117 351 V CB -1.203 30.576 31.823 -0.072 0.000 0.820 351 V HN 0.002 nan 8.190 nan 0.000 0.490 352 A N 1.226 124.128 122.820 0.136 0.000 1.940 352 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 352 A C 2.490 180.109 177.584 0.058 0.000 1.176 352 A CA 2.429 54.559 52.037 0.155 0.000 0.631 352 A CB -0.876 18.215 19.000 0.150 0.000 0.814 352 A HN 0.712 nan 8.150 nan 0.000 0.446 353 S N -0.850 114.856 115.700 0.011 0.000 2.420 353 S HA -0.217 4.253 4.470 -0.001 0.000 0.237 353 S C 1.553 176.154 174.600 0.002 0.000 1.023 353 S CA 1.545 59.729 58.200 -0.026 0.000 0.991 353 S CB -0.333 62.806 63.200 -0.102 0.000 0.792 353 S HN 0.579 nan 8.310 nan 0.000 0.488 354 Q N 0.342 120.163 119.800 0.035 0.000 2.319 354 Q HA 0.345 4.684 4.340 -0.001 0.000 0.202 354 Q C 0.011 175.958 176.000 -0.088 0.000 0.896 354 Q CA 0.033 55.822 55.803 -0.024 0.000 0.942 354 Q CB 0.038 28.737 28.738 -0.065 0.000 1.083 354 Q HN 0.524 nan 8.270 nan 0.000 0.510 355 I N 2.404 122.925 120.570 -0.082 0.000 2.278 355 I HA 0.105 4.274 4.170 -0.001 0.000 0.300 355 I C -0.202 175.883 176.117 -0.052 0.000 1.174 355 I CA 0.449 61.632 61.300 -0.194 0.000 1.347 355 I CB -0.689 37.053 38.000 -0.430 0.000 1.473 355 I HN -0.222 nan 8.210 nan 0.000 0.595 356 T N 4.020 118.555 114.554 -0.032 0.000 2.841 356 T HA 0.810 5.159 4.350 -0.001 0.000 0.285 356 T C 0.273 174.997 174.700 0.039 0.000 0.991 356 T CA -0.642 61.493 62.100 0.058 0.000 0.966 356 T CB 2.329 71.222 68.868 0.043 0.000 0.962 356 T HN 0.885 nan 8.240 nan 0.000 0.438 357 G N 1.868 110.730 108.800 0.103 0.000 2.341 357 G HA2 0.449 4.408 3.960 -0.001 0.000 0.293 357 G HA3 0.449 4.408 3.960 -0.001 0.000 0.293 357 G C -2.121 172.856 174.900 0.127 0.000 1.298 357 G CA -0.775 44.370 45.100 0.075 0.000 0.868 357 G HN 0.720 nan 8.290 nan 0.000 0.540 358 E N -1.059 119.193 120.200 0.087 0.000 2.292 358 E HA 0.629 4.978 4.350 -0.001 0.000 0.272 358 E C -1.364 175.279 176.600 0.071 0.000 0.881 358 E CA -0.741 55.717 56.400 0.096 0.000 0.754 358 E CB 2.521 32.259 29.700 0.063 0.000 1.201 358 E HN 0.475 nan 8.360 nan 0.000 0.425 359 V N 2.947 122.912 119.914 0.085 0.000 2.540 359 V HA 0.443 4.563 4.120 -0.001 0.000 0.302 359 V C -0.403 175.716 176.094 0.042 0.000 1.035 359 V CA -0.639 61.694 62.300 0.056 0.000 0.873 359 V CB 2.021 33.881 31.823 0.061 0.000 0.992 359 V HN 0.757 nan 8.190 nan 0.000 0.428 360 T N 6.471 121.042 114.554 0.029 0.000 2.794 360 T HA 0.751 5.101 4.350 -0.001 0.000 0.280 360 T C -0.466 174.248 174.700 0.023 0.000 0.987 360 T CA -0.290 61.823 62.100 0.022 0.000 0.993 360 T CB 0.885 69.765 68.868 0.020 0.000 0.939 360 T HN 0.366 nan 8.240 nan 0.000 0.449 361 L N 2.042 123.271 121.223 0.010 0.000 2.333 361 L HA 0.708 5.047 4.340 -0.001 0.000 0.263 361 L C -0.374 176.500 176.870 0.007 0.000 1.014 361 L CA -1.193 53.658 54.840 0.019 0.000 0.820 361 L CB 2.197 44.233 42.059 -0.039 0.000 1.352 361 L HN 0.453 nan 8.230 nan 0.000 0.421 362 E N 1.968 122.190 120.200 0.037 0.000 2.145 362 E HA 0.489 4.839 4.350 -0.001 0.000 0.262 362 E C -1.521 175.078 176.600 -0.001 0.000 0.883 362 E CA -0.264 56.142 56.400 0.009 0.000 0.748 362 E CB 1.003 30.720 29.700 0.028 0.000 1.140 362 E HN 0.383 nan 8.360 nan 0.000 0.417 363 L N 5.009 126.148 121.223 -0.141 0.000 2.289 363 L HA 0.569 4.908 4.340 -0.001 0.000 0.285 363 L C 1.130 177.889 176.870 -0.186 0.000 1.049 363 L CA -0.580 54.094 54.840 -0.277 0.000 0.804 363 L CB 1.349 42.936 42.059 -0.787 0.000 1.195 363 L HN 0.558 nan 8.230 nan 0.000 0.428 364 R N 1.830 122.341 120.500 0.018 0.000 2.228 364 R HA 0.484 4.823 4.340 -0.001 0.000 0.117 364 R C -0.339 176.110 176.300 0.249 0.000 1.672 364 R CA -0.780 55.413 56.100 0.156 0.000 1.446 364 R CB 0.492 30.848 30.300 0.094 0.000 1.215 364 R HN 0.484 nan 8.270 nan 0.000 0.451 365 R N 0.478 121.066 120.500 0.146 0.000 2.460 365 R HA 0.394 4.734 4.340 -0.001 0.000 0.303 365 R C 0.185 176.450 176.300 -0.058 0.000 0.968 365 R CA 0.130 56.305 56.100 0.125 0.000 0.889 365 R CB 1.683 32.094 30.300 0.185 0.000 1.123 365 R HN 0.720 nan 8.270 nan 0.000 0.455 366 G N 2.690 111.249 108.800 -0.401 0.000 2.660 366 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.321 366 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.321 366 G C 0.275 174.978 174.900 -0.328 0.000 1.246 366 G CA 0.379 44.876 45.100 -1.005 0.000 1.000 366 G HN 0.666 nan 8.290 nan 0.000 0.550 367 N N 2.241 120.831 118.700 -0.183 0.000 2.295 367 N HA 0.164 4.903 4.740 -0.001 0.000 0.221 367 N C -0.214 175.361 175.510 0.107 0.000 1.129 367 N CA 0.633 53.720 53.050 0.062 0.000 0.836 367 N CB 0.354 38.891 38.487 0.083 0.000 1.040 367 N HN 0.582 nan 8.380 nan 0.000 0.494 368 D N 0.960 121.390 120.400 0.049 0.000 2.317 368 D HA 0.165 4.804 4.640 -0.001 0.000 0.234 368 D C -0.625 175.720 176.300 0.075 0.000 1.112 368 D CA -0.324 53.673 54.000 -0.005 0.000 0.840 368 D CB 0.135 40.941 40.800 0.011 0.000 1.078 368 D HN 0.194 nan 8.370 nan 0.000 0.486 369 Y N -0.024 120.261 120.300 -0.025 0.000 2.670 369 Y HA 0.715 5.264 4.550 -0.001 0.000 0.334 369 Y C -1.390 174.497 175.900 -0.023 0.000 1.185 369 Y CA -1.205 56.872 58.100 -0.039 0.000 1.053 369 Y CB 0.795 39.222 38.460 -0.056 0.000 1.298 369 Y HN 0.134 nan 8.280 nan 0.000 0.459 370 S N 1.175 116.970 115.700 0.157 0.000 2.570 370 S HA 0.661 5.130 4.470 -0.001 0.000 0.286 370 S C -1.021 173.684 174.600 0.175 0.000 1.099 370 S CA -0.830 57.410 58.200 0.067 0.000 0.913 370 S CB 1.485 64.695 63.200 0.017 0.000 1.085 370 S HN 0.597 nan 8.310 nan 0.000 0.480 371 I N 2.751 123.393 120.570 0.121 0.000 2.342 371 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 371 I C -0.062 176.084 176.117 0.048 0.000 1.010 371 I CA -0.346 61.017 61.300 0.104 0.000 1.308 371 I CB 0.992 39.043 38.000 0.084 0.000 1.400 371 I HN 0.480 nan 8.210 nan 0.000 0.488 372 L N 5.121 126.367 121.223 0.039 0.000 2.537 372 L HA 0.328 4.667 4.340 -0.001 0.000 0.224 372 L C 0.337 177.216 176.870 0.015 0.000 1.065 372 L CA 0.594 55.448 54.840 0.023 0.000 0.860 372 L CB -0.483 41.590 42.059 0.024 0.000 1.086 372 L HN 0.654 nan 8.230 nan 0.000 0.482 373 N N -2.097 116.612 118.700 0.014 0.000 2.745 373 N HA 0.357 5.097 4.740 -0.001 0.000 0.256 373 N C -1.451 174.063 175.510 0.007 0.000 1.268 373 N CA -0.195 52.861 53.050 0.009 0.000 0.887 373 N CB 1.560 40.056 38.487 0.015 0.000 1.575 373 N HN -0.252 nan 8.380 nan 0.000 0.496 374 T N 1.145 115.699 114.554 -0.001 0.000 3.031 374 T HA 0.444 4.793 4.350 -0.001 0.000 0.305 374 T C -1.033 173.670 174.700 0.005 0.000 0.985 374 T CA -0.559 61.537 62.100 -0.007 0.000 1.008 374 T CB 1.089 69.934 68.868 -0.039 0.000 1.005 374 T HN 0.394 nan 8.240 nan 0.000 0.444 375 V N 0.109 120.031 119.914 0.014 0.000 2.876 375 V HA 1.035 5.154 4.120 -0.001 0.000 0.312 375 V C -0.557 175.546 176.094 0.015 0.000 1.085 375 V CA -0.739 61.573 62.300 0.020 0.000 0.945 375 V CB 2.023 33.861 31.823 0.024 0.000 1.017 375 V HN 0.890 nan 8.190 nan 0.000 0.428 376 S N 1.490 117.197 115.700 0.012 0.000 2.560 376 S HA 0.310 4.780 4.470 -0.001 0.000 0.283 376 S C 0.379 174.979 174.600 -0.002 0.000 1.141 376 S CA 0.133 58.334 58.200 0.000 0.000 0.902 376 S CB 1.841 65.025 63.200 -0.027 0.000 1.104 376 S HN 1.204 nan 8.310 nan 0.000 0.454 377 E N 2.761 122.960 120.200 -0.002 0.000 2.268 377 E HA -0.062 4.287 4.350 -0.001 0.000 0.195 377 E C 0.413 177.002 176.600 -0.019 0.000 0.995 377 E CA 0.786 57.183 56.400 -0.005 0.000 0.836 377 E CB -0.237 29.463 29.700 0.000 0.000 0.763 377 E HN 0.469 nan 8.360 nan 0.000 0.491 378 N N 0.759 119.438 118.700 -0.036 0.000 2.268 378 N HA 0.174 4.913 4.740 -0.001 0.000 0.204 378 N C -0.119 175.345 175.510 -0.077 0.000 1.124 378 N CA 0.028 53.039 53.050 -0.064 0.000 0.838 378 N CB 0.344 38.772 38.487 -0.098 0.000 0.994 378 N HN 0.185 nan 8.380 nan 0.000 0.489 379 L N 0.924 122.122 121.223 -0.042 0.000 2.490 379 L HA 0.015 4.355 4.340 -0.001 0.000 0.274 379 L C 1.620 178.482 176.870 -0.012 0.000 1.201 379 L CA 0.334 55.164 54.840 -0.016 0.000 0.869 379 L CB 0.607 42.692 42.059 0.043 0.000 1.123 379 L HN 0.176 nan 8.230 nan 0.000 0.484 380 T N -1.132 113.421 114.554 -0.001 0.000 3.022 380 T HA 0.012 4.362 4.350 -0.001 0.000 0.250 380 T C 0.176 174.885 174.700 0.015 0.000 1.060 380 T CA -0.155 61.942 62.100 -0.004 0.000 1.013 380 T CB -0.148 68.716 68.868 -0.007 0.000 0.982 380 T HN 0.360 nan 8.240 nan 0.000 0.508 381 Y N 2.755 123.037 120.300 -0.031 0.000 2.359 381 Y HA 0.510 5.059 4.550 -0.001 0.000 0.330 381 Y C -0.212 175.679 175.900 -0.014 0.000 1.143 381 Y CA -0.624 57.466 58.100 -0.017 0.000 1.318 381 Y CB 0.561 39.009 38.460 -0.020 0.000 1.234 381 Y HN -0.021 nan 8.280 nan 0.000 0.522 382 K N 7.289 127.098 120.400 -0.986 0.000 2.535 382 K HA 0.336 4.655 4.320 -0.001 0.000 0.251 382 K C -2.860 173.278 176.600 -0.770 0.000 0.942 382 K CA -2.001 53.917 56.287 -0.615 0.000 0.798 382 K CB 2.035 34.363 32.500 -0.286 0.000 1.267 382 K HN 0.430 nan 8.250 nan 0.000 0.434 383 P HA -0.043 nan 4.420 nan 0.000 0.267 383 P C -0.571 176.643 177.300 -0.144 0.000 1.200 383 P CA 0.139 63.147 63.100 -0.153 0.000 0.772 383 P CB 0.407 32.112 31.700 0.010 0.000 0.855 384 E N -0.386 119.763 120.200 -0.086 0.000 2.257 384 E HA -0.284 4.066 4.350 -0.001 0.000 0.224 384 E C 0.565 177.106 176.600 -0.098 0.000 1.286 384 E CA 0.791 57.149 56.400 -0.070 0.000 0.716 384 E CB -0.887 28.786 29.700 -0.045 0.000 1.159 384 E HN 0.515 nan 8.360 nan 0.000 0.367 395 F N -0.046 119.897 119.950 -0.012 0.000 2.668 395 F HA 0.902 5.428 4.527 -0.001 0.000 0.309 395 F C -0.308 175.488 175.800 -0.007 0.000 1.117 395 F CA -0.474 57.521 58.000 -0.009 0.000 0.951 395 F CB 1.088 40.083 39.000 -0.008 0.000 1.323 395 F HN -0.032 nan 8.300 nan 0.000 0.451 396 S N 0.129 115.950 115.700 0.202 0.000 2.745 396 S HA 0.655 5.124 4.470 -0.001 0.000 0.292 396 S C -2.404 172.305 174.600 0.181 0.000 1.133 396 S CA -1.506 56.753 58.200 0.097 0.000 0.998 396 S CB 1.943 65.179 63.200 0.059 0.000 1.087 396 S HN 0.495 nan 8.310 nan 0.000 0.551 397 P HA -0.044 nan 4.420 nan 0.000 0.215 397 P C 0.537 177.890 177.300 0.088 0.000 1.153 397 P CA 1.197 64.356 63.100 0.097 0.000 0.853 397 P CB -0.066 31.663 31.700 0.049 0.000 0.788 398 D N -1.011 119.430 120.400 0.068 0.000 2.178 398 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 398 D C 1.514 177.846 176.300 0.055 0.000 0.974 398 D CA 0.995 55.025 54.000 0.050 0.000 0.841 398 D CB -0.650 40.171 40.800 0.036 0.000 0.953 398 D HN 0.174 nan 8.370 nan 0.000 0.478 399 D N 0.029 120.481 120.400 0.087 0.000 2.117 399 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 399 D C 2.118 178.435 176.300 0.028 0.000 0.982 399 D CA 0.647 54.690 54.000 0.070 0.000 0.828 399 D CB 0.036 40.914 40.800 0.130 0.000 0.967 399 D HN 0.027 nan 8.370 nan 0.000 0.464 400 R N 0.844 121.382 120.500 0.063 0.000 2.092 400 R HA 0.040 4.379 4.340 -0.001 0.000 0.231 400 R C 2.327 178.629 176.300 0.003 0.000 1.119 400 R CA 0.596 56.699 56.100 0.004 0.000 0.970 400 R CB -0.680 29.668 30.300 0.080 0.000 0.864 400 R HN 0.168 nan 8.270 nan 0.000 0.440 401 I N -0.481 120.104 120.570 0.024 0.000 2.208 401 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 401 I C 2.197 178.315 176.117 0.001 0.000 1.097 401 I CA 1.674 62.982 61.300 0.014 0.000 1.363 401 I CB -0.632 37.379 38.000 0.019 0.000 1.051 401 I HN 0.406 nan 8.210 nan 0.000 0.413 402 G N -0.295 108.505 108.800 0.000 0.000 2.402 402 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.216 402 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.216 402 G C 1.564 176.453 174.900 -0.019 0.000 1.162 402 G CA 0.356 45.452 45.100 -0.007 0.000 0.777 402 G HN 0.317 nan 8.290 nan 0.000 0.539 403 Q N 0.194 119.975 119.800 -0.032 0.000 2.084 403 Q HA -0.025 4.315 4.340 -0.001 0.000 0.202 403 Q C 2.629 178.606 176.000 -0.038 0.000 0.978 403 Q CA 1.022 56.796 55.803 -0.049 0.000 0.844 403 Q CB -0.286 28.399 28.738 -0.089 0.000 0.898 403 Q HN 0.523 nan 8.270 nan 0.000 0.426 404 L N 0.086 121.291 121.223 -0.030 0.000 2.056 404 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 404 L C 2.484 179.345 176.870 -0.015 0.000 1.078 404 L CA 1.627 56.455 54.840 -0.020 0.000 0.749 404 L CB -0.628 41.424 42.059 -0.011 0.000 0.901 404 L HN 0.186 nan 8.230 nan 0.000 0.433 405 T N -0.462 114.085 114.554 -0.012 0.000 2.788 405 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 405 T C 1.843 176.535 174.700 -0.012 0.000 1.044 405 T CA 1.010 63.104 62.100 -0.010 0.000 1.139 405 T CB -0.105 68.758 68.868 -0.008 0.000 0.867 405 T HN 0.137 nan 8.240 nan 0.000 0.454 406 M N 0.995 120.586 119.600 -0.016 0.000 2.629 406 M HA 0.059 4.539 4.480 -0.001 0.000 0.257 406 M C 1.776 178.067 176.300 -0.015 0.000 1.071 406 M CA 0.894 56.184 55.300 -0.016 0.000 1.077 406 M CB -0.852 31.736 32.600 -0.020 0.000 1.423 406 M HN 0.100 nan 8.290 nan 0.000 0.508 407 R N 0.062 120.553 120.500 -0.015 0.000 2.200 407 R HA 0.054 4.393 4.340 -0.001 0.000 0.208 407 R C 1.451 177.745 176.300 -0.009 0.000 1.033 407 R CA 0.387 56.480 56.100 -0.012 0.000 1.000 407 R CB -0.769 29.524 30.300 -0.012 0.000 0.906 407 R HN 0.394 nan 8.270 nan 0.000 0.462 408 N N 1.276 119.970 118.700 -0.010 0.000 2.137 408 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 408 N C 1.673 177.176 175.510 -0.011 0.000 1.017 408 N CA 1.134 54.178 53.050 -0.010 0.000 0.859 408 N CB -0.260 38.221 38.487 -0.011 0.000 1.002 408 N HN 0.076 nan 8.380 nan 0.000 0.428 409 L N 0.738 121.955 121.223 -0.011 0.000 1.989 409 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 409 L C 2.014 178.878 176.870 -0.010 0.000 1.071 409 L CA 1.652 56.485 54.840 -0.011 0.000 0.749 409 L CB -1.190 40.862 42.059 -0.011 0.000 0.890 409 L HN 0.109 nan 8.230 nan 0.000 0.431 410 D N -0.558 119.838 120.400 -0.007 0.000 2.183 410 D HA -0.111 4.528 4.640 -0.001 0.000 0.203 410 D C 2.225 178.525 176.300 -0.000 0.000 0.969 410 D CA 0.745 54.743 54.000 -0.003 0.000 0.842 410 D CB 0.038 40.837 40.800 -0.001 0.000 0.957 410 D HN 0.310 nan 8.370 nan 0.000 0.484 411 I N -0.168 120.401 120.570 -0.002 0.000 2.252 411 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 411 I C 2.189 178.305 176.117 -0.002 0.000 1.102 411 I CA 1.018 62.318 61.300 0.001 0.000 1.385 411 I CB -0.364 37.635 38.000 -0.001 0.000 1.064 411 I HN 0.030 nan 8.210 nan 0.000 0.414 412 T N 0.183 114.731 114.554 -0.010 0.000 2.746 412 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 412 T C 1.496 176.185 174.700 -0.018 0.000 1.039 412 T CA 1.579 63.668 62.100 -0.018 0.000 1.142 412 T CB -0.296 68.558 68.868 -0.023 0.000 0.866 412 T HN 0.304 nan 8.240 nan 0.000 0.444 413 D N 0.843 121.235 120.400 -0.013 0.000 2.117 413 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 413 D C 2.320 178.615 176.300 -0.008 0.000 0.987 413 D CA 1.203 55.195 54.000 -0.013 0.000 0.829 413 D CB -0.648 40.146 40.800 -0.009 0.000 0.961 413 D HN 0.308 nan 8.370 nan 0.000 0.460 414 T N 0.432 114.989 114.554 0.006 0.000 2.821 414 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 414 T C 1.915 176.632 174.700 0.027 0.000 1.046 414 T CA 0.800 62.914 62.100 0.023 0.000 1.139 414 T CB 0.049 68.937 68.868 0.034 0.000 0.871 414 T HN 0.121 nan 8.240 nan 0.000 0.454 415 R N 0.985 121.496 120.500 0.017 0.000 2.096 415 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 415 R C 2.197 178.515 176.300 0.031 0.000 1.127 415 R CA 1.560 57.675 56.100 0.024 0.000 0.968 415 R CB -0.072 30.228 30.300 0.000 0.000 0.861 415 R HN 0.523 nan 8.270 nan 0.000 0.440 416 E N -0.016 120.185 120.200 0.001 0.000 2.106 416 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 416 E C 1.957 178.566 176.600 0.014 0.000 0.984 416 E CA 0.796 57.203 56.400 0.011 0.000 0.806 416 E CB 0.102 29.788 29.700 -0.023 0.000 0.750 416 E HN 0.158 nan 8.360 nan 0.000 0.458 417 K N 0.848 121.209 120.400 -0.066 0.000 2.057 417 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 417 K C 2.224 178.657 176.600 -0.278 0.000 1.050 417 K CA 0.782 56.909 56.287 -0.267 0.000 0.935 417 K CB -0.379 31.998 32.500 -0.204 0.000 0.715 417 K HN 0.213 nan 8.250 nan 0.000 0.439 418 L N -0.185 121.048 121.223 0.018 0.000 2.083 418 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 418 L C 2.445 179.394 176.870 0.130 0.000 1.083 418 L CA 1.102 56.031 54.840 0.148 0.000 0.752 418 L CB -0.504 41.643 42.059 0.145 0.000 0.899 418 L HN 0.021 nan 8.230 nan 0.000 0.433 419 F N 1.147 121.074 119.950 -0.038 0.000 2.102 419 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 419 F C 2.271 178.039 175.800 -0.053 0.000 1.105 419 F CA 1.596 59.576 58.000 -0.032 0.000 1.239 419 F CB -0.680 38.296 39.000 -0.041 0.000 0.991 419 F HN -0.029 nan 8.300 nan 0.000 0.474 420 G N -1.274 107.475 108.800 -0.085 0.000 2.422 420 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 420 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 420 G C 1.563 176.351 174.900 -0.188 0.000 1.146 420 G CA 1.013 45.980 45.100 -0.221 0.000 0.769 420 G HN 0.535 nan 8.290 nan 0.000 0.547 421 Y N 0.729 120.999 120.300 -0.050 0.000 2.263 421 Y HA 0.075 4.624 4.550 -0.001 0.000 0.292 421 Y C 3.175 179.029 175.900 -0.077 0.000 1.130 421 Y CA 0.288 58.359 58.100 -0.047 0.000 1.179 421 Y CB 0.065 38.515 38.460 -0.017 0.000 0.998 421 Y HN 0.278 nan 8.280 nan 0.000 0.532 422 A N 0.549 123.396 122.820 0.046 0.000 1.898 422 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 422 A C 2.136 179.653 177.584 -0.112 0.000 1.181 422 A CA 1.781 53.799 52.037 -0.032 0.000 0.620 422 A CB -0.595 18.372 19.000 -0.055 0.000 0.819 422 A HN 0.377 nan 8.150 nan 0.000 0.442 423 K N -0.241 120.016 120.400 -0.239 0.000 2.063 423 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 423 K C 1.618 178.146 176.600 -0.119 0.000 1.048 423 K CA 1.943 58.076 56.287 -0.256 0.000 0.928 423 K CB -0.308 31.957 32.500 -0.391 0.000 0.713 423 K HN 0.606 nan 8.250 nan 0.000 0.442 424 T N -2.907 111.611 114.554 -0.060 0.000 3.219 424 T HA 0.226 4.576 4.350 -0.001 0.000 0.249 424 T C 1.063 175.764 174.700 0.002 0.000 1.099 424 T CA 0.320 62.412 62.100 -0.013 0.000 0.988 424 T CB 0.294 69.180 68.868 0.029 0.000 0.999 424 T HN 0.423 nan 8.240 nan 0.000 0.550 425 G N 1.259 110.053 108.800 -0.009 0.000 2.162 425 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 425 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 425 G C 0.629 175.527 174.900 -0.002 0.000 0.976 425 G CA 0.417 45.513 45.100 -0.008 0.000 0.655 425 G HN 0.577 nan 8.290 nan 0.000 0.533 426 L N -0.906 120.325 121.223 0.014 0.000 2.341 426 L HA 0.380 4.719 4.340 -0.001 0.000 0.214 426 L C 1.356 178.208 176.870 -0.029 0.000 1.115 426 L CA 0.655 55.480 54.840 -0.027 0.000 0.820 426 L CB -0.021 41.991 42.059 -0.078 0.000 0.944 426 L HN 0.231 nan 8.230 nan 0.000 0.452 427 L N -1.214 120.017 121.223 0.013 0.000 2.354 427 L HA 0.324 4.663 4.340 -0.001 0.000 0.269 427 L C 0.187 177.063 176.870 0.011 0.000 1.005 427 L CA -0.497 54.353 54.840 0.017 0.000 0.819 427 L CB 2.150 44.246 42.059 0.061 0.000 1.311 427 L HN -0.191 nan 8.230 nan 0.000 0.423 428 S N 0.189 115.893 115.700 0.007 0.000 2.533 428 S HA 0.033 4.502 4.470 -0.001 0.000 0.282 428 S C 1.162 175.766 174.600 0.007 0.000 1.304 428 S CA -0.157 58.045 58.200 0.003 0.000 1.063 428 S CB 0.750 63.952 63.200 0.003 0.000 0.881 428 S HN 0.730 nan 8.310 nan 0.000 0.493 429 S N 3.238 118.936 115.700 -0.003 0.000 2.527 429 S HA 0.185 4.655 4.470 -0.001 0.000 0.222 429 S C 0.962 175.567 174.600 0.009 0.000 0.985 429 S CA 0.336 58.534 58.200 -0.003 0.000 0.921 429 S CB -0.366 62.819 63.200 -0.024 0.000 0.772 429 S HN 0.956 nan 8.310 nan 0.000 0.529 430 S N 0.827 116.532 115.700 0.007 0.000 2.328 430 S HA 0.797 5.266 4.470 -0.001 0.000 0.204 430 S C -0.131 174.476 174.600 0.011 0.000 1.475 430 S CA -0.370 57.836 58.200 0.010 0.000 1.148 430 S CB 0.173 63.376 63.200 0.005 0.000 1.077 430 S HN 0.737 nan 8.310 nan 0.000 0.479 431 A N 1.805 124.634 122.820 0.016 0.000 2.763 431 A HA 0.726 5.045 4.320 -0.001 0.000 0.325 431 A C 0.509 178.103 177.584 0.016 0.000 1.209 431 A CA -0.112 51.934 52.037 0.015 0.000 0.764 431 A CB 0.021 19.031 19.000 0.017 0.000 1.120 431 A HN 1.457 nan 8.150 nan 0.000 0.463 432 A N 1.426 124.254 122.820 0.013 0.000 2.958 432 A HA 0.442 4.761 4.320 -0.001 0.000 0.247 432 A C 1.174 178.765 177.584 0.012 0.000 1.679 432 A CA 0.917 52.962 52.037 0.013 0.000 1.345 432 A CB -0.538 18.468 19.000 0.010 0.000 1.013 432 A HN 1.070 nan 8.150 nan 0.000 0.641 433 S N -1.035 114.673 115.700 0.013 0.000 2.930 433 S HA 0.436 4.905 4.470 -0.001 0.000 0.253 433 S C 1.426 176.034 174.600 0.014 0.000 1.083 433 S CA 1.392 59.599 58.200 0.012 0.000 0.836 433 S CB 0.107 63.313 63.200 0.010 0.000 0.814 433 S HN 1.743 nan 8.310 nan 0.000 0.467 434 G N 0.560 109.371 108.800 0.017 0.000 2.284 434 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 434 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 434 G C 0.007 174.919 174.900 0.021 0.000 1.009 434 G CA 0.068 45.179 45.100 0.019 0.000 0.625 434 G HN 0.802 nan 8.290 nan 0.000 0.501 435 V N 3.535 123.459 119.914 0.017 0.000 2.389 435 V HA 0.410 4.529 4.120 -0.001 0.000 0.264 435 V C -1.540 174.566 176.094 0.019 0.000 1.049 435 V CA -1.191 61.119 62.300 0.017 0.000 0.932 435 V CB 1.047 32.876 31.823 0.011 0.000 1.011 435 V HN 0.172 nan 8.190 nan 0.000 0.475 436 P HA 0.061 nan 4.420 nan 0.000 0.264 436 P C -0.551 176.759 177.300 0.016 0.000 1.183 436 P CA 0.135 63.253 63.100 0.029 0.000 0.763 436 P CB 0.300 32.024 31.700 0.040 0.000 0.807 437 Q N 2.181 121.989 119.800 0.013 0.000 2.372 437 Q HA 0.276 4.615 4.340 -0.001 0.000 0.259 437 Q C -0.544 175.453 176.000 -0.007 0.000 0.993 437 Q CA -0.706 55.099 55.803 0.002 0.000 0.854 437 Q CB 1.302 30.042 28.738 0.003 0.000 1.231 437 Q HN 0.191 nan 8.270 nan 0.000 0.462 438 V N 3.086 122.990 119.914 -0.018 0.000 2.521 438 V HA -0.003 4.116 4.120 -0.001 0.000 0.286 438 V C 0.802 176.877 176.094 -0.031 0.000 1.034 438 V CA -0.072 62.207 62.300 -0.035 0.000 1.045 438 V CB 0.561 32.356 31.823 -0.047 0.000 0.974 438 V HN 0.542 nan 8.190 nan 0.000 0.480 439 E N 5.399 125.578 120.200 -0.035 0.000 1.861 439 E HA 0.225 4.574 4.350 -0.001 0.000 0.263 439 E C -0.403 176.178 176.600 -0.032 0.000 1.137 439 E CA -0.079 56.303 56.400 -0.028 0.000 0.944 439 E CB 0.277 29.962 29.700 -0.025 0.000 1.092 439 E HN 0.894 nan 8.360 nan 0.000 0.420 440 N N -0.357 118.326 118.700 -0.028 0.000 2.708 440 N HA 0.086 4.825 4.740 -0.001 0.000 0.257 440 N C 0.846 176.343 175.510 -0.021 0.000 1.373 440 N CA -0.841 52.193 53.050 -0.027 0.000 0.843 440 N CB 0.603 39.071 38.487 -0.032 0.000 1.503 440 N HN 0.181 nan 8.380 nan 0.000 0.504 441 L N -2.511 118.700 121.223 -0.019 0.000 2.137 441 L HA -0.070 4.269 4.340 -0.001 0.000 0.213 441 L C 0.822 177.683 176.870 -0.015 0.000 1.085 441 L CA 1.665 56.496 54.840 -0.016 0.000 0.760 441 L CB -0.393 41.657 42.059 -0.015 0.000 0.893 441 L HN 0.494 nan 8.230 nan 0.000 0.434 442 E N 0.836 121.026 120.200 -0.017 0.000 2.358 442 E HA 0.072 4.422 4.350 -0.001 0.000 0.195 442 E C 0.317 176.909 176.600 -0.014 0.000 1.010 442 E CA 0.235 56.626 56.400 -0.015 0.000 0.856 442 E CB -0.119 29.571 29.700 -0.017 0.000 0.795 442 E HN 0.735 nan 8.360 nan 0.000 0.504 443 N N 0.000 118.691 118.700 -0.015 0.000 1.763 443 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 443 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 443 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 443 N HN 0.000 nan 8.380 nan 0.000 0.667