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 1kp3_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 DYKMSVEKAY 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 XXSVFSPDDR DATA SEQUENCE IGQLTMRNLD ITDTREKLFG YAKTGLLSSS AASGVPQVEN LENKGQ 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 0.000 174.744 174.700 0.074 0.000 1.109 1 T CA 0.000 62.134 62.100 0.056 0.000 1.349 1 T CB 0.000 68.900 68.868 0.054 0.000 0.612 2 T N 0.846 115.455 114.554 0.093 0.000 2.737 2 T HA 0.188 4.538 4.350 -0.000 0.000 0.265 2 T C 0.973 175.765 174.700 0.154 0.000 1.038 2 T CA 0.981 63.154 62.100 0.122 0.000 1.144 2 T CB -0.406 68.554 68.868 0.153 0.000 0.866 2 T HN 0.572 nan 8.240 nan 0.000 0.434 3 I N 2.412 123.071 120.570 0.148 0.000 2.312 3 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 3 I C -0.506 175.668 176.117 0.095 0.000 1.031 3 I CA -0.478 60.901 61.300 0.131 0.000 1.293 3 I CB 0.966 39.014 38.000 0.080 0.000 1.403 3 I HN 0.070 nan 8.210 nan 0.000 0.484 4 L N 7.311 128.616 121.223 0.136 0.000 2.283 4 L HA 0.229 4.569 4.340 -0.000 0.000 0.287 4 L C 1.599 178.545 176.870 0.126 0.000 1.073 4 L CA -0.262 54.666 54.840 0.147 0.000 0.822 4 L CB 0.721 42.907 42.059 0.211 0.000 1.186 4 L HN 0.776 nan 8.230 nan 0.000 0.436 5 K N 2.898 123.285 120.400 -0.023 0.000 2.280 5 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 5 K C 0.707 177.057 176.600 -0.416 0.000 1.047 5 K CA 1.254 57.388 56.287 -0.256 0.000 0.942 5 K CB -0.486 31.782 32.500 -0.385 0.000 0.739 5 K HN 0.628 nan 8.250 nan 0.000 0.457 6 H N -2.289 116.921 119.070 0.234 0.000 2.928 6 H HA 0.350 4.906 4.556 -0.000 0.000 0.371 6 H C -1.030 174.383 175.328 0.142 0.000 1.186 6 H CA -1.945 54.254 56.048 0.252 0.000 1.134 6 H CB 1.209 31.053 29.762 0.137 0.000 1.824 6 H HN 0.129 nan 8.280 nan 0.000 0.554 7 L N 5.078 126.406 121.223 0.175 0.000 2.667 7 L HA 0.034 4.373 4.340 -0.000 0.000 0.278 7 L C -1.711 175.028 176.870 -0.217 0.000 1.217 7 L CA -0.525 54.122 54.840 -0.321 0.000 0.935 7 L CB 0.215 42.154 42.059 -0.201 0.000 1.193 7 L HN 0.374 nan 8.230 nan 0.000 0.493 8 P HA 0.047 nan 4.420 nan 0.000 0.244 8 P C -0.320 176.910 177.300 -0.118 0.000 1.769 8 P CA -0.332 62.690 63.100 -0.130 0.000 1.102 8 P CB 0.148 31.790 31.700 -0.098 0.000 1.937 9 V N 2.557 122.408 119.914 -0.105 0.000 2.752 9 V HA 0.046 4.166 4.120 -0.000 0.000 0.306 9 V C 1.934 177.993 176.094 -0.058 0.000 1.099 9 V CA 1.948 64.191 62.300 -0.094 0.000 1.240 9 V CB -0.519 31.254 31.823 -0.084 0.000 0.887 9 V HN 0.884 nan 8.190 nan 0.000 0.499 10 G N 3.143 111.914 108.800 -0.048 0.000 2.205 10 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.261 10 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.261 10 G C 0.160 175.060 174.900 -0.001 0.000 0.980 10 G CA 0.386 45.474 45.100 -0.020 0.000 0.632 10 G HN 0.698 nan 8.290 nan 0.000 0.533 11 Q N 0.003 119.799 119.800 -0.007 0.000 2.226 11 Q HA 0.546 4.886 4.340 -0.000 0.000 0.256 11 Q C 0.277 176.309 176.000 0.053 0.000 0.962 11 Q CA -0.890 54.923 55.803 0.017 0.000 0.887 11 Q CB 1.297 30.038 28.738 0.004 0.000 1.282 11 Q HN 0.374 nan 8.270 nan 0.000 0.449 12 R N 1.456 122.003 120.500 0.079 0.000 2.442 12 R HA 0.309 4.649 4.340 -0.000 0.000 0.291 12 R C -0.336 176.033 176.300 0.116 0.000 1.069 12 R CA 0.386 56.569 56.100 0.138 0.000 1.022 12 R CB 0.222 30.535 30.300 0.023 0.000 0.976 12 R HN 0.464 nan 8.270 nan 0.000 0.443 13 I N 1.418 122.111 120.570 0.205 0.000 2.478 13 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 13 I C 0.475 176.773 176.117 0.302 0.000 1.042 13 I CA -0.770 60.649 61.300 0.199 0.000 1.067 13 I CB 2.241 40.328 38.000 0.146 0.000 1.233 13 I HN 0.641 nan 8.210 nan 0.000 0.431 14 G N 6.304 115.307 108.800 0.339 0.000 2.400 14 G HA2 0.712 4.672 3.960 -0.000 0.000 0.301 14 G HA3 0.712 4.672 3.960 -0.000 0.000 0.301 14 G C -1.042 174.021 174.900 0.271 0.000 1.154 14 G CA -0.380 45.034 45.100 0.523 0.000 0.852 14 G HN 0.589 nan 8.290 nan 0.000 0.511 15 I N 0.936 121.655 120.570 0.247 0.000 2.607 15 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 15 I C 0.178 176.276 176.117 -0.032 0.000 1.129 15 I CA -1.167 60.048 61.300 -0.142 0.000 1.042 15 I CB 1.963 39.964 38.000 0.002 0.000 1.242 15 I HN 0.629 nan 8.210 nan 0.000 0.421 16 A N 6.982 129.558 122.820 -0.406 0.000 2.473 16 A HA 0.211 4.531 4.320 -0.000 0.000 0.282 16 A C -0.928 176.706 177.584 0.084 0.000 1.163 16 A CA 0.263 52.266 52.037 -0.056 0.000 0.827 16 A CB -0.536 18.275 19.000 -0.315 0.000 1.098 16 A HN 0.540 nan 8.150 nan 0.000 0.515 17 F N 3.817 123.820 119.950 0.087 0.000 2.361 17 F HA 0.364 4.892 4.527 0.001 0.000 0.364 17 F C 1.334 177.211 175.800 0.128 0.000 1.120 17 F CA 0.032 58.084 58.000 0.087 0.000 1.102 17 F CB 1.524 40.585 39.000 0.101 0.000 1.183 17 F HN 0.536 nan 8.300 nan 0.000 0.476 18 S N 2.734 118.269 115.700 -0.275 0.000 2.503 18 S HA 0.303 4.773 4.470 -0.000 0.000 0.215 18 S C 1.540 175.990 174.600 -0.252 0.000 1.003 18 S CA 0.368 58.492 58.200 -0.126 0.000 0.910 18 S CB 0.219 63.390 63.200 -0.048 0.000 0.790 18 S HN 1.463 nan 8.310 nan 0.000 0.514 19 G N 0.674 109.001 108.800 -0.789 0.000 2.194 19 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.236 19 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.236 19 G C 0.542 175.354 174.900 -0.147 0.000 0.987 19 G CA -0.078 44.768 45.100 -0.424 0.000 0.635 19 G HN 1.036 nan 8.290 nan 0.000 0.520 20 G N -0.578 108.121 108.800 -0.168 0.000 2.683 20 G HA2 0.501 4.461 3.960 -0.000 0.000 0.260 20 G HA3 0.501 4.461 3.960 -0.000 0.000 0.260 20 G C 1.199 176.066 174.900 -0.056 0.000 1.238 20 G CA 0.225 45.325 45.100 0.001 0.000 0.934 20 G HN 0.932 nan 8.290 nan 0.000 0.534 21 L N -0.609 120.605 121.223 -0.015 0.000 2.093 21 L HA 0.025 4.364 4.340 -0.000 0.000 0.208 21 L C 2.150 178.930 176.870 -0.150 0.000 1.085 21 L CA 2.199 56.881 54.840 -0.263 0.000 0.755 21 L CB -0.731 41.266 42.059 -0.103 0.000 0.904 21 L HN 0.592 nan 8.230 nan 0.000 0.435 22 D N -0.745 119.644 120.400 -0.019 0.000 2.087 22 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 22 D C 2.176 178.469 176.300 -0.011 0.000 0.993 22 D CA 2.383 56.421 54.000 0.064 0.000 0.828 22 D CB -0.394 40.510 40.800 0.173 0.000 0.968 22 D HN 0.543 nan 8.370 nan 0.000 0.448 23 T N -2.470 112.029 114.554 -0.092 0.000 2.995 23 T HA 0.007 4.357 4.350 -0.000 0.000 0.269 23 T C 2.009 176.751 174.700 0.071 0.000 1.091 23 T CA 0.867 62.916 62.100 -0.084 0.000 1.128 23 T CB -0.158 68.570 68.868 -0.232 0.000 0.891 23 T HN -0.105 nan 8.240 nan 0.000 0.492 24 S N 1.911 117.574 115.700 -0.061 0.000 2.355 24 S HA 0.139 4.609 4.470 -0.000 0.000 0.222 24 S C 2.632 177.187 174.600 -0.074 0.000 1.031 24 S CA 0.981 59.206 58.200 0.041 0.000 0.993 24 S CB -0.795 62.232 63.200 -0.288 0.000 0.859 24 S HN 0.756 nan 8.310 nan 0.000 0.453 25 A N 1.490 124.252 122.820 -0.096 0.000 1.930 25 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 25 A C 2.327 180.020 177.584 0.182 0.000 1.175 25 A CA 1.606 53.682 52.037 0.065 0.000 0.627 25 A CB -1.017 18.004 19.000 0.035 0.000 0.815 25 A HN 0.498 nan 8.150 nan 0.000 0.443 26 A N -0.428 122.459 122.820 0.112 0.000 1.902 26 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 26 A C 2.203 179.911 177.584 0.207 0.000 1.181 26 A CA 1.517 53.590 52.037 0.061 0.000 0.623 26 A CB -0.578 18.273 19.000 -0.249 0.000 0.818 26 A HN 0.596 nan 8.150 nan 0.000 0.443 27 L N -1.083 120.268 121.223 0.214 0.000 2.056 27 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 27 L C 2.363 179.362 176.870 0.214 0.000 1.078 27 L CA 1.397 56.362 54.840 0.208 0.000 0.749 27 L CB -0.213 41.967 42.059 0.202 0.000 0.901 27 L HN 0.395 nan 8.230 nan 0.000 0.433 28 L N -0.836 120.530 121.223 0.237 0.000 2.017 28 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 28 L C 2.147 179.271 176.870 0.424 0.000 1.073 28 L CA 2.066 57.066 54.840 0.267 0.000 0.745 28 L CB -0.998 41.183 42.059 0.203 0.000 0.894 28 L HN 0.502 nan 8.230 nan 0.000 0.432 29 W N -0.089 121.396 121.300 0.308 0.000 2.358 29 W HA -0.250 4.411 4.660 0.002 0.000 0.303 29 W C 2.412 178.997 176.519 0.109 0.000 1.208 29 W CA 2.183 59.630 57.345 0.171 0.000 1.274 29 W CB -0.167 29.227 29.460 -0.110 0.000 1.138 29 W HN 0.140 nan 8.180 nan 0.000 0.515 30 M N -0.128 119.694 119.600 0.369 0.000 2.117 30 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 30 M C 2.215 178.504 176.300 -0.019 0.000 1.065 30 M CA 2.029 57.410 55.300 0.136 0.000 1.114 30 M CB -0.516 32.207 32.600 0.205 0.000 1.361 30 M HN -0.121 nan 8.290 nan 0.000 0.408 31 R N 0.334 120.863 120.500 0.048 0.000 2.075 31 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 31 R C 1.955 178.244 176.300 -0.019 0.000 1.126 31 R CA 1.714 57.823 56.100 0.014 0.000 0.963 31 R CB -0.556 29.770 30.300 0.043 0.000 0.858 31 R HN 0.199 nan 8.270 nan 0.000 0.435 32 Q N 0.286 120.090 119.800 0.007 0.000 2.124 32 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 32 Q C 1.009 176.920 176.000 -0.148 0.000 0.977 32 Q CA 1.582 57.376 55.803 -0.015 0.000 0.850 32 Q CB 0.142 28.950 28.738 0.118 0.000 0.901 32 Q HN 0.117 nan 8.270 nan 0.000 0.429 33 K N -1.466 118.741 120.400 -0.323 0.000 2.458 33 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 33 K C 0.696 177.143 176.600 -0.255 0.000 1.024 33 K CA 0.719 56.764 56.287 -0.404 0.000 1.108 33 K CB 0.666 32.687 32.500 -0.798 0.000 0.846 33 K HN 0.340 nan 8.250 nan 0.000 0.518 34 G N 0.337 109.036 108.800 -0.168 0.000 2.184 34 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.206 34 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.206 34 G C 0.312 175.159 174.900 -0.089 0.000 0.995 34 G CA 0.037 45.070 45.100 -0.112 0.000 0.651 34 G HN 0.508 nan 8.290 nan 0.000 0.511 35 A N -0.479 122.281 122.820 -0.100 0.000 2.257 35 A HA 0.798 5.118 4.320 -0.000 0.000 0.289 35 A C 0.328 177.908 177.584 -0.007 0.000 1.095 35 A CA 0.166 52.166 52.037 -0.061 0.000 0.836 35 A CB 1.327 20.272 19.000 -0.092 0.000 1.111 35 A HN 1.102 nan 8.150 nan 0.000 0.497 36 V N 2.862 122.803 119.914 0.046 0.000 2.250 36 V HA 0.286 4.406 4.120 -0.000 0.000 0.268 36 V C -2.298 173.903 176.094 0.180 0.000 1.043 36 V CA -1.276 61.077 62.300 0.088 0.000 0.814 36 V CB 0.636 32.546 31.823 0.145 0.000 1.072 36 V HN 0.773 nan 8.190 nan 0.000 0.451 37 P HA 0.292 nan 4.420 nan 0.000 0.279 37 P C -1.465 175.901 177.300 0.111 0.000 1.239 37 P CA -0.172 63.026 63.100 0.163 0.000 0.789 37 P CB 1.029 32.783 31.700 0.090 0.000 0.933 38 Y N 0.887 121.230 120.300 0.072 0.000 2.376 38 Y HA 0.528 5.078 4.550 -0.001 0.000 0.340 38 Y C 0.550 176.439 175.900 -0.017 0.000 0.965 38 Y CA -0.808 57.298 58.100 0.010 0.000 1.078 38 Y CB 1.891 40.445 38.460 0.157 0.000 1.193 38 Y HN 0.429 nan 8.280 nan 0.000 0.452 39 A N 3.490 126.224 122.820 -0.143 0.000 2.301 39 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 39 A C -1.846 175.573 177.584 -0.275 0.000 1.182 39 A CA -0.465 51.492 52.037 -0.134 0.000 0.826 39 A CB 0.205 18.951 19.000 -0.424 0.000 1.134 39 A HN 0.697 nan 8.150 nan 0.000 0.501 40 Y N 0.716 121.169 120.300 0.255 0.000 2.329 40 Y HA 0.469 5.019 4.550 -0.001 0.000 0.328 40 Y C 0.296 176.375 175.900 0.300 0.000 0.992 40 Y CA -0.300 57.967 58.100 0.278 0.000 1.151 40 Y CB 2.534 41.213 38.460 0.365 0.000 1.150 40 Y HN 0.600 nan 8.280 nan 0.000 0.450 41 T N 2.799 117.562 114.554 0.348 0.000 2.829 41 T HA 0.778 5.128 4.350 -0.000 0.000 0.280 41 T C -0.440 174.401 174.700 0.235 0.000 0.999 41 T CA -0.730 61.564 62.100 0.323 0.000 0.983 41 T CB 1.330 70.400 68.868 0.336 0.000 0.968 41 T HN 0.675 nan 8.240 nan 0.000 0.446 42 A N 3.088 126.033 122.820 0.209 0.000 2.292 42 A HA 0.623 4.943 4.320 -0.000 0.000 0.319 42 A C 0.118 177.647 177.584 -0.091 0.000 1.206 42 A CA -0.755 51.340 52.037 0.097 0.000 0.835 42 A CB 0.397 19.486 19.000 0.148 0.000 1.164 42 A HN 0.675 nan 8.150 nan 0.000 0.505 43 N N 2.622 121.145 118.700 -0.295 0.000 2.406 43 N HA 0.279 5.019 4.740 -0.000 0.000 0.251 43 N C -0.256 175.057 175.510 -0.329 0.000 1.069 43 N CA -0.105 52.480 53.050 -0.775 0.000 0.947 43 N CB 0.547 38.660 38.487 -0.624 0.000 1.111 43 N HN 0.599 nan 8.380 nan 0.000 0.497 44 L N 2.271 123.395 121.223 -0.165 0.000 2.857 44 L HA 0.324 4.664 4.340 -0.000 0.000 0.249 44 L C 1.238 178.165 176.870 0.094 0.000 1.172 44 L CA -0.181 54.675 54.840 0.027 0.000 0.980 44 L CB 0.152 42.273 42.059 0.104 0.000 1.299 44 L HN 0.745 nan 8.230 nan 0.000 0.535 45 G N 0.918 109.801 108.800 0.138 0.000 2.221 45 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.265 45 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.265 45 G C 0.232 175.260 174.900 0.214 0.000 1.041 45 G CA 0.160 45.372 45.100 0.187 0.000 0.807 45 G HN 0.470 nan 8.290 nan 0.000 0.502 46 Q N -0.277 119.713 119.800 0.317 0.000 2.269 46 Q HA 0.172 4.512 4.340 -0.000 0.000 0.300 46 Q C -0.517 175.551 176.000 0.113 0.000 1.070 46 Q CA -0.640 55.274 55.803 0.186 0.000 0.957 46 Q CB 0.760 29.594 28.738 0.159 0.000 1.131 46 Q HN 0.276 nan 8.270 nan 0.000 0.377 47 P HA -0.213 nan 4.420 nan 0.000 0.215 47 P C 0.170 177.500 177.300 0.051 0.000 1.163 47 P CA 1.692 64.834 63.100 0.071 0.000 0.894 47 P CB 0.121 31.868 31.700 0.078 0.000 0.791 48 D N -1.666 118.761 120.400 0.045 0.000 2.340 48 D HA -0.028 4.612 4.640 -0.000 0.000 0.220 48 D C 0.392 176.677 176.300 -0.026 0.000 1.039 48 D CA 0.096 54.109 54.000 0.023 0.000 0.866 48 D CB -0.894 39.932 40.800 0.044 0.000 0.913 48 D HN 0.097 nan 8.370 nan 0.000 0.523 49 E N 1.715 121.873 120.200 -0.070 0.000 2.292 49 E HA -0.033 4.317 4.350 -0.000 0.000 0.265 49 E C 1.072 177.569 176.600 -0.172 0.000 1.093 49 E CA -0.020 56.253 56.400 -0.212 0.000 0.922 49 E CB 0.548 29.935 29.700 -0.521 0.000 1.001 49 E HN 0.301 nan 8.360 nan 0.000 0.444 50 E N 3.798 123.917 120.200 -0.134 0.000 2.002 50 E HA -0.231 4.119 4.350 -0.000 0.000 0.205 50 E C -0.243 176.317 176.600 -0.066 0.000 1.020 50 E CA 1.739 58.094 56.400 -0.075 0.000 0.856 50 E CB 0.125 29.793 29.700 -0.054 0.000 0.788 50 E HN 0.532 nan 8.360 nan 0.000 0.477 51 D N -1.835 118.520 120.400 -0.076 0.000 2.478 51 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 51 D C -0.486 175.826 176.300 0.019 0.000 1.364 51 D CA -0.417 53.580 54.000 -0.006 0.000 0.987 51 D CB 0.163 40.980 40.800 0.028 0.000 1.328 51 D HN 0.208 nan 8.370 nan 0.000 0.584 52 Y N 1.750 122.088 120.300 0.063 0.000 2.207 52 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 52 Y C 1.755 177.700 175.900 0.075 0.000 1.156 52 Y CA 1.200 59.346 58.100 0.076 0.000 1.182 52 Y CB 0.209 38.714 38.460 0.075 0.000 0.979 52 Y HN 0.489 nan 8.280 nan 0.000 0.521 53 D N -0.254 120.273 120.400 0.212 0.000 2.221 53 D HA -0.195 4.445 4.640 -0.000 0.000 0.204 53 D C 2.123 178.486 176.300 0.105 0.000 0.982 53 D CA 1.286 55.366 54.000 0.134 0.000 0.857 53 D CB -0.223 40.633 40.800 0.094 0.000 0.934 53 D HN 0.435 nan 8.370 nan 0.000 0.475 54 A N 0.782 123.661 122.820 0.100 0.000 2.014 54 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 54 A C 2.323 179.971 177.584 0.107 0.000 1.163 54 A CA 0.293 52.377 52.037 0.078 0.000 0.652 54 A CB -0.429 18.607 19.000 0.061 0.000 0.808 54 A HN 0.144 nan 8.150 nan 0.000 0.449 55 I N 0.077 120.747 120.570 0.167 0.000 2.163 55 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 55 I C -0.607 175.654 176.117 0.239 0.000 1.085 55 I CA 1.438 62.897 61.300 0.265 0.000 1.347 55 I CB -1.323 36.871 38.000 0.323 0.000 1.044 55 I HN 0.197 nan 8.210 nan 0.000 0.408 56 P HA -0.105 nan 4.420 nan 0.000 0.218 56 P C 1.452 178.711 177.300 -0.068 0.000 1.149 56 P CA 1.346 64.455 63.100 0.014 0.000 0.817 56 P CB -0.070 31.642 31.700 0.019 0.000 0.785 57 R N -0.377 120.105 120.500 -0.030 0.000 2.081 57 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 57 R C 2.405 178.607 176.300 -0.164 0.000 1.131 57 R CA 1.228 57.282 56.100 -0.077 0.000 0.960 57 R CB -0.454 29.825 30.300 -0.035 0.000 0.856 57 R HN 0.200 nan 8.270 nan 0.000 0.436 58 R N 0.340 120.755 120.500 -0.143 0.000 2.092 58 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 58 R C 2.343 178.309 176.300 -0.557 0.000 1.119 58 R CA 1.159 57.029 56.100 -0.382 0.000 0.970 58 R CB -0.324 29.934 30.300 -0.070 0.000 0.864 58 R HN 0.209 nan 8.270 nan 0.000 0.440 59 A N 1.288 123.902 122.820 -0.342 0.000 1.883 59 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 59 A C 2.162 179.507 177.584 -0.399 0.000 1.186 59 A CA 1.322 52.995 52.037 -0.607 0.000 0.624 59 A CB -0.302 18.128 19.000 -0.951 0.000 0.822 59 A HN 0.099 nan 8.150 nan 0.000 0.444 60 M N -0.790 118.619 119.600 -0.319 0.000 2.117 60 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 60 M C 2.054 178.225 176.300 -0.215 0.000 1.065 60 M CA 1.911 57.071 55.300 -0.233 0.000 1.114 60 M CB -1.388 31.108 32.600 -0.174 0.000 1.361 60 M HN 0.704 nan 8.290 nan 0.000 0.408 61 E N -0.275 119.741 120.200 -0.306 0.000 2.153 61 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 61 E C 1.293 177.705 176.600 -0.314 0.000 0.988 61 E CA 1.219 57.451 56.400 -0.281 0.000 0.811 61 E CB 0.041 29.503 29.700 -0.396 0.000 0.746 61 E HN 0.485 nan 8.360 nan 0.000 0.466 62 Y N -1.118 118.999 120.300 -0.305 0.000 2.490 62 Y HA 0.289 4.839 4.550 -0.001 0.000 0.281 62 Y C 1.560 177.347 175.900 -0.188 0.000 1.174 62 Y CA 0.534 58.385 58.100 -0.416 0.000 1.295 62 Y CB 0.795 39.056 38.460 -0.331 0.000 1.062 62 Y HN 0.227 nan 8.280 nan 0.000 0.522 63 G N -1.169 107.614 108.800 -0.027 0.000 2.227 63 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.168 63 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.168 63 G C 0.362 175.207 174.900 -0.092 0.000 1.006 63 G CA -0.429 44.657 45.100 -0.023 0.000 0.684 63 G HN 0.516 nan 8.290 nan 0.000 0.489 64 A N 0.369 123.092 122.820 -0.162 0.000 2.540 64 A HA 0.556 4.876 4.320 -0.000 0.000 0.239 64 A C 1.278 178.688 177.584 -0.291 0.000 1.061 64 A CA 1.459 53.353 52.037 -0.238 0.000 0.758 64 A CB 0.460 19.270 19.000 -0.316 0.000 0.991 64 A HN 0.565 nan 8.150 nan 0.000 0.502 65 E N 1.451 121.384 120.200 -0.445 0.000 2.072 65 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 65 E C 0.451 176.732 176.600 -0.531 0.000 0.985 65 E CA 1.757 57.829 56.400 -0.546 0.000 0.801 65 E CB 0.046 29.179 29.700 -0.945 0.000 0.750 65 E HN 0.775 nan 8.360 nan 0.000 0.452 66 N N -1.364 116.948 118.700 -0.645 0.000 2.396 66 N HA 0.571 5.311 4.740 -0.000 0.000 0.275 66 N C -2.072 173.249 175.510 -0.316 0.000 1.218 66 N CA -0.156 52.679 53.050 -0.358 0.000 0.812 66 N CB 1.933 40.304 38.487 -0.192 0.000 1.592 66 N HN 0.063 nan 8.380 nan 0.000 0.480 67 A N 2.021 124.695 122.820 -0.243 0.000 2.402 67 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 67 A C -0.881 176.594 177.584 -0.181 0.000 1.051 67 A CA -0.616 51.265 52.037 -0.260 0.000 0.716 67 A CB 0.890 19.746 19.000 -0.239 0.000 1.223 67 A HN 0.647 nan 8.150 nan 0.000 0.425 68 R N 0.795 121.167 120.500 -0.215 0.000 2.711 68 R HA 0.665 5.005 4.340 -0.000 0.000 0.284 68 R C -1.412 174.912 176.300 0.039 0.000 0.968 68 R CA -0.884 55.177 56.100 -0.064 0.000 0.924 68 R CB 2.236 32.524 30.300 -0.020 0.000 1.162 68 R HN 0.547 nan 8.270 nan 0.000 0.465 69 L N 3.594 124.856 121.223 0.066 0.000 2.294 69 L HA 0.442 4.782 4.340 -0.000 0.000 0.283 69 L C -1.241 175.670 176.870 0.069 0.000 1.015 69 L CA -0.433 54.458 54.840 0.085 0.000 0.831 69 L CB 1.161 43.265 42.059 0.074 0.000 1.217 69 L HN 0.462 nan 8.230 nan 0.000 0.420 70 I N 3.835 124.455 120.570 0.083 0.000 2.336 70 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 70 I C -0.107 176.008 176.117 -0.003 0.000 0.991 70 I CA -0.461 60.876 61.300 0.061 0.000 1.227 70 I CB 1.229 39.294 38.000 0.108 0.000 1.366 70 I HN 0.565 nan 8.210 nan 0.000 0.466 71 D N 5.352 125.741 120.400 -0.019 0.000 2.339 71 D HA 0.152 4.792 4.640 -0.000 0.000 0.256 71 D C 0.184 176.466 176.300 -0.030 0.000 1.214 71 D CA -0.025 53.943 54.000 -0.054 0.000 0.877 71 D CB 0.777 41.555 40.800 -0.037 0.000 1.111 71 D HN 0.521 nan 8.370 nan 0.000 0.478 72 C N 4.156 123.431 119.300 -0.042 0.000 3.125 72 C HA 0.257 4.717 4.460 -0.000 0.000 0.284 72 C C 2.121 177.104 174.990 -0.011 0.000 1.386 72 C CA -0.474 58.537 59.018 -0.012 0.000 1.763 72 C CB -0.735 27.009 27.740 0.007 0.000 2.377 72 C HN 0.651 nan 8.230 nan 0.000 0.620 73 R N 2.032 122.517 120.500 -0.024 0.000 2.073 73 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 73 R C 2.577 178.878 176.300 0.001 0.000 1.134 73 R CA 2.064 58.157 56.100 -0.012 0.000 0.952 73 R CB -0.251 30.040 30.300 -0.015 0.000 0.850 73 R HN 0.538 nan 8.270 nan 0.000 0.433 74 K N 1.069 121.472 120.400 0.006 0.000 2.032 74 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 74 K C 2.041 178.658 176.600 0.028 0.000 1.048 74 K CA 1.905 58.202 56.287 0.018 0.000 0.927 74 K CB -0.742 31.769 32.500 0.018 0.000 0.712 74 K HN 0.212 nan 8.250 nan 0.000 0.441 75 Q N -0.282 119.535 119.800 0.027 0.000 2.079 75 Q HA 0.025 4.364 4.340 -0.000 0.000 0.200 75 Q C 2.189 178.218 176.000 0.049 0.000 0.974 75 Q CA 1.337 57.167 55.803 0.045 0.000 0.840 75 Q CB -0.362 28.399 28.738 0.039 0.000 0.898 75 Q HN 0.515 nan 8.270 nan 0.000 0.430 76 L N -0.303 120.934 121.223 0.023 0.000 2.012 76 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 76 L C 1.904 178.775 176.870 0.003 0.000 1.073 76 L CA 1.548 56.390 54.840 0.004 0.000 0.748 76 L CB -0.569 41.486 42.059 -0.008 0.000 0.891 76 L HN 0.075 nan 8.230 nan 0.000 0.431 77 V N 0.116 120.033 119.914 0.005 0.000 2.427 77 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 77 V C 2.812 178.920 176.094 0.023 0.000 1.051 77 V CA 1.512 63.810 62.300 -0.003 0.000 1.048 77 V CB -1.342 30.473 31.823 -0.014 0.000 0.666 77 V HN 0.623 nan 8.190 nan 0.000 0.456 78 A N -0.344 122.510 122.820 0.057 0.000 1.902 78 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 78 A C 2.192 179.850 177.584 0.124 0.000 1.181 78 A CA 1.658 53.752 52.037 0.096 0.000 0.623 78 A CB -0.362 18.700 19.000 0.104 0.000 0.818 78 A HN 0.519 nan 8.150 nan 0.000 0.443 79 E N -0.414 119.866 120.200 0.133 0.000 2.152 79 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 79 E C 2.171 178.832 176.600 0.101 0.000 0.983 79 E CA 1.012 57.535 56.400 0.205 0.000 0.818 79 E CB -0.787 29.025 29.700 0.188 0.000 0.758 79 E HN 0.570 nan 8.360 nan 0.000 0.467 80 G N 1.325 110.138 108.800 0.022 0.000 2.422 80 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 80 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 80 G C 1.755 176.681 174.900 0.042 0.000 1.146 80 G CA 0.457 45.556 45.100 -0.001 0.000 0.769 80 G HN 0.192 nan 8.290 nan 0.000 0.547 81 I N 1.235 121.825 120.570 0.035 0.000 2.252 81 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 81 I C 3.276 179.429 176.117 0.059 0.000 1.102 81 I CA 0.855 62.166 61.300 0.018 0.000 1.385 81 I CB -0.162 37.819 38.000 -0.031 0.000 1.064 81 I HN 0.244 nan 8.210 nan 0.000 0.414 82 A N 0.819 123.714 122.820 0.124 0.000 1.908 82 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 82 A C 2.553 180.238 177.584 0.168 0.000 1.181 82 A CA 1.924 54.062 52.037 0.169 0.000 0.627 82 A CB -0.860 18.307 19.000 0.278 0.000 0.818 82 A HN 0.432 nan 8.150 nan 0.000 0.445 83 A N 0.056 122.975 122.820 0.165 0.000 1.883 83 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 83 A C 2.045 179.587 177.584 -0.069 0.000 1.186 83 A CA 1.692 53.724 52.037 -0.009 0.000 0.624 83 A CB -0.533 18.411 19.000 -0.094 0.000 0.822 83 A HN 0.424 nan 8.150 nan 0.000 0.444 84 I N -0.031 120.624 120.570 0.142 0.000 2.179 84 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 84 I C 2.565 178.528 176.117 -0.257 0.000 1.088 84 I CA 1.738 63.135 61.300 0.162 0.000 1.357 84 I CB -1.601 36.445 38.000 0.077 0.000 1.051 84 I HN 0.502 nan 8.210 nan 0.000 0.409 85 Q N -0.557 119.058 119.800 -0.308 0.000 2.226 85 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 85 Q C 2.112 178.111 176.000 -0.002 0.000 0.975 85 Q CA 1.409 56.966 55.803 -0.410 0.000 0.866 85 Q CB -0.071 28.634 28.738 -0.056 0.000 0.915 85 Q HN 0.519 nan 8.270 nan 0.000 0.440 86 C N -0.692 118.629 119.300 0.035 0.000 2.906 86 C HA 0.322 4.782 4.460 -0.000 0.000 0.274 86 C C 1.360 176.279 174.990 -0.119 0.000 1.257 86 C CA -0.048 59.010 59.018 0.067 0.000 1.695 86 C CB -0.555 27.192 27.740 0.012 0.000 1.958 86 C HN 0.708 nan 8.230 nan 0.000 0.619 87 G N 1.600 110.349 108.800 -0.085 0.000 2.305 87 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.287 87 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.287 87 G C 0.352 174.841 174.900 -0.685 0.000 1.036 87 G CA 0.400 45.358 45.100 -0.236 0.000 0.887 87 G HN 0.950 nan 8.290 nan 0.000 0.505 88 A N -0.086 122.117 122.820 -1.028 0.000 3.029 88 A HA 0.617 4.937 4.320 -0.000 0.000 0.251 88 A C 0.173 177.185 177.584 -0.953 0.000 1.749 88 A CA 0.052 51.627 52.037 -0.769 0.000 1.386 88 A CB -0.602 18.174 19.000 -0.374 0.000 1.043 88 A HN 0.680 nan 8.150 nan 0.000 0.638 89 F N 0.066 119.966 119.950 -0.083 0.000 2.556 89 F HA 0.447 4.974 4.527 -0.000 0.000 0.314 89 F C 1.117 176.902 175.800 -0.025 0.000 1.106 89 F CA -0.902 57.017 58.000 -0.135 0.000 0.911 89 F CB 1.624 40.422 39.000 -0.337 0.000 1.190 89 F HN 0.486 nan 8.300 nan 0.000 0.448 90 H N -0.650 118.402 119.070 -0.029 0.000 3.400 90 H HA 0.276 4.832 4.556 -0.000 0.000 0.251 90 H C -0.664 174.624 175.328 -0.066 0.000 1.040 90 H CA -0.168 55.847 56.048 -0.055 0.000 1.175 90 H CB 0.108 29.820 29.762 -0.083 0.000 1.487 90 H HN 0.340 nan 8.280 nan 0.000 0.505 91 N N 3.082 121.403 118.700 -0.631 0.000 2.482 91 N HA 0.144 4.884 4.740 -0.000 0.000 0.242 91 N C -0.334 175.053 175.510 -0.205 0.000 1.100 91 N CA 0.397 53.165 53.050 -0.469 0.000 0.946 91 N CB 1.137 39.368 38.487 -0.427 0.000 1.227 91 N HN 0.576 nan 8.380 nan 0.000 0.508 92 T N -1.459 113.007 114.554 -0.146 0.000 2.893 92 T HA 0.637 4.987 4.350 -0.000 0.000 0.291 92 T C -0.313 174.353 174.700 -0.056 0.000 1.028 92 T CA -0.690 61.358 62.100 -0.085 0.000 0.995 92 T CB 1.858 70.695 68.868 -0.052 0.000 1.051 92 T HN 0.098 nan 8.240 nan 0.000 0.470 93 T N 1.559 116.093 114.554 -0.032 0.000 2.965 93 T HA 0.616 4.966 4.350 -0.000 0.000 0.306 93 T C 0.924 175.622 174.700 -0.004 0.000 0.991 93 T CA -0.037 62.050 62.100 -0.021 0.000 1.001 93 T CB 0.785 69.641 68.868 -0.021 0.000 0.984 93 T HN 1.626 nan 8.240 nan 0.000 0.446 94 G N 1.824 110.623 108.800 -0.003 0.000 2.305 94 G HA2 0.001 3.961 3.960 -0.000 0.000 0.287 94 G HA3 0.001 3.961 3.960 -0.000 0.000 0.287 94 G C 1.201 176.113 174.900 0.022 0.000 1.036 94 G CA 0.799 45.903 45.100 0.007 0.000 0.887 94 G HN 1.915 nan 8.290 nan 0.000 0.505 95 G N -1.907 106.909 108.800 0.026 0.000 2.241 95 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 95 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 95 G C 0.507 175.445 174.900 0.063 0.000 0.998 95 G CA 0.400 45.533 45.100 0.054 0.000 0.621 95 G HN 1.328 nan 8.290 nan 0.000 0.519 96 L N 2.186 123.433 121.223 0.040 0.000 2.305 96 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 96 L C 0.378 177.221 176.870 -0.044 0.000 1.085 96 L CA -0.179 54.683 54.840 0.037 0.000 0.813 96 L CB 1.327 43.422 42.059 0.059 0.000 1.157 96 L HN 0.180 nan 8.230 nan 0.000 0.436 97 T N 0.623 115.074 114.554 -0.172 0.000 2.912 97 T HA 0.324 4.674 4.350 -0.000 0.000 0.288 97 T C -0.922 173.484 174.700 -0.491 0.000 1.030 97 T CA -0.509 61.352 62.100 -0.397 0.000 1.020 97 T CB 1.744 70.161 68.868 -0.750 0.000 1.056 97 T HN 0.274 nan 8.240 nan 0.000 0.480 98 Y N 1.677 121.661 120.300 -0.527 0.000 2.327 98 Y HA 0.429 4.979 4.550 -0.000 0.000 0.336 98 Y C -0.407 175.120 175.900 -0.621 0.000 1.035 98 Y CA -2.116 55.691 58.100 -0.488 0.000 1.165 98 Y CB 0.134 38.301 38.460 -0.488 0.000 1.181 98 Y HN 0.641 nan 8.280 nan 0.000 0.494 99 F N 4.114 123.740 119.950 -0.541 0.000 2.695 99 F HA 0.103 4.630 4.527 -0.000 0.000 0.301 99 F C 0.778 176.211 175.800 -0.612 0.000 1.182 99 F CA -0.014 57.546 58.000 -0.734 0.000 1.412 99 F CB -0.521 38.054 39.000 -0.708 0.000 1.056 99 F HN 0.567 nan 8.300 nan 0.000 0.522 100 N N 0.348 118.315 118.700 -1.221 0.000 2.716 100 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 100 N C 1.442 176.640 175.510 -0.520 0.000 1.033 100 N CA 1.172 53.669 53.050 -0.922 0.000 0.727 100 N CB -1.261 37.027 38.487 -0.333 0.000 0.950 100 N HN 0.498 nan 8.380 nan 0.000 0.541 101 T N -5.639 108.648 114.554 -0.445 0.000 2.821 101 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 101 T C 1.807 176.450 174.700 -0.095 0.000 1.046 101 T CA 1.769 63.774 62.100 -0.159 0.000 1.139 101 T CB -0.235 68.613 68.868 -0.034 0.000 0.871 101 T HN 0.204 nan 8.240 nan 0.000 0.454 102 T N 2.812 117.359 114.554 -0.012 0.000 2.812 102 T HA 0.049 4.399 4.350 -0.000 0.000 0.264 102 T C -0.534 174.096 174.700 -0.118 0.000 1.042 102 T CA 1.130 63.220 62.100 -0.016 0.000 1.140 102 T CB -1.155 67.744 68.868 0.052 0.000 0.870 102 T HN 0.362 nan 8.240 nan 0.000 0.445 103 P HA -0.004 nan 4.420 nan 0.000 0.215 103 P C 1.473 178.589 177.300 -0.307 0.000 1.153 103 P CA 0.911 63.877 63.100 -0.223 0.000 0.853 103 P CB -0.146 31.417 31.700 -0.227 0.000 0.788 104 L N -1.427 119.585 121.223 -0.353 0.000 2.056 104 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 104 L C 2.647 179.354 176.870 -0.271 0.000 1.078 104 L CA 1.829 56.422 54.840 -0.412 0.000 0.749 104 L CB -1.594 40.253 42.059 -0.354 0.000 0.901 104 L HN 0.070 nan 8.230 nan 0.000 0.433 105 G N -0.224 108.468 108.800 -0.180 0.000 2.440 105 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 105 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 105 G C 1.666 176.478 174.900 -0.147 0.000 1.154 105 G CA 0.367 45.402 45.100 -0.110 0.000 0.767 105 G HN 0.166 nan 8.290 nan 0.000 0.552 106 R N 0.884 121.245 120.500 -0.232 0.000 2.115 106 R HA 0.118 4.458 4.340 -0.000 0.000 0.230 106 R C 2.834 178.860 176.300 -0.456 0.000 1.111 106 R CA 1.121 57.006 56.100 -0.359 0.000 0.976 106 R CB -1.289 28.762 30.300 -0.416 0.000 0.870 106 R HN 0.356 nan 8.270 nan 0.000 0.445 107 A N 0.606 123.046 122.820 -0.634 0.000 1.933 107 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 107 A C 2.419 179.740 177.584 -0.439 0.000 1.175 107 A CA 1.501 52.838 52.037 -1.167 0.000 0.628 107 A CB -0.382 18.137 19.000 -0.801 0.000 0.814 107 A HN 0.102 nan 8.150 nan 0.000 0.444 108 V N -0.790 119.007 119.914 -0.194 0.000 2.446 108 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 108 V C 2.680 178.772 176.094 -0.003 0.000 1.039 108 V CA 2.214 64.494 62.300 -0.033 0.000 1.045 108 V CB -0.919 30.900 31.823 -0.005 0.000 0.681 108 V HN 0.577 nan 8.190 nan 0.000 0.459 109 T N 0.553 115.117 114.554 0.016 0.000 2.737 109 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 109 T C 1.920 176.783 174.700 0.272 0.000 1.038 109 T CA 1.560 63.761 62.100 0.168 0.000 1.144 109 T CB -0.634 68.396 68.868 0.269 0.000 0.866 109 T HN 0.581 nan 8.240 nan 0.000 0.434 110 G N 1.293 110.244 108.800 0.252 0.000 2.470 110 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 110 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 110 G C 1.759 176.782 174.900 0.206 0.000 1.121 110 G CA 1.638 46.994 45.100 0.427 0.000 0.766 110 G HN 0.629 nan 8.290 nan 0.000 0.553 111 T N -1.997 112.601 114.554 0.074 0.000 2.925 111 T HA 0.144 4.493 4.350 -0.000 0.000 0.245 111 T C 2.452 177.107 174.700 -0.076 0.000 1.025 111 T CA 0.531 62.626 62.100 -0.008 0.000 1.149 111 T CB -0.237 68.616 68.868 -0.024 0.000 0.866 111 T HN 0.137 nan 8.240 nan 0.000 0.437 112 M N 1.069 120.647 119.600 -0.036 0.000 2.108 112 M HA 0.082 4.562 4.480 -0.000 0.000 0.261 112 M C 2.382 178.640 176.300 -0.071 0.000 1.066 112 M CA 1.560 56.834 55.300 -0.043 0.000 1.107 112 M CB -0.721 31.880 32.600 0.002 0.000 1.356 112 M HN 0.192 nan 8.290 nan 0.000 0.406 113 L N -0.766 120.434 121.223 -0.038 0.000 2.093 113 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 113 L C 2.373 178.919 176.870 -0.540 0.000 1.085 113 L CA 0.785 55.566 54.840 -0.098 0.000 0.755 113 L CB -0.688 41.498 42.059 0.211 0.000 0.904 113 L HN 0.151 nan 8.230 nan 0.000 0.435 114 V N 0.036 119.536 119.914 -0.690 0.000 2.548 114 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 114 V C 2.715 178.501 176.094 -0.513 0.000 1.055 114 V CA 1.538 63.294 62.300 -0.907 0.000 1.065 114 V CB -0.570 30.766 31.823 -0.811 0.000 0.681 114 V HN 0.439 nan 8.190 nan 0.000 0.462 115 A N 0.187 122.811 122.820 -0.326 0.000 1.898 115 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 115 A C 2.440 179.910 177.584 -0.189 0.000 1.181 115 A CA 1.895 53.803 52.037 -0.215 0.000 0.620 115 A CB -0.736 18.176 19.000 -0.146 0.000 0.819 115 A HN 0.537 nan 8.150 nan 0.000 0.442 116 A N -0.588 122.124 122.820 -0.181 0.000 1.902 116 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 116 A C 2.266 179.773 177.584 -0.127 0.000 1.181 116 A CA 1.913 53.901 52.037 -0.082 0.000 0.623 116 A CB -0.554 18.468 19.000 0.036 0.000 0.818 116 A HN 0.613 nan 8.150 nan 0.000 0.443 117 M N -0.556 118.783 119.600 -0.435 0.000 2.358 117 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 117 M C 1.615 177.791 176.300 -0.206 0.000 1.064 117 M CA 1.583 56.605 55.300 -0.464 0.000 1.093 117 M CB -0.196 31.953 32.600 -0.752 0.000 1.401 117 M HN 0.341 nan 8.290 nan 0.000 0.440 118 K N 0.136 120.421 120.400 -0.191 0.000 2.280 118 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 118 K C 1.448 178.007 176.600 -0.069 0.000 1.047 118 K CA 1.360 57.571 56.287 -0.127 0.000 0.942 118 K CB -0.076 32.351 32.500 -0.123 0.000 0.739 118 K HN 0.586 nan 8.250 nan 0.000 0.457 119 E N 0.513 120.691 120.200 -0.035 0.000 2.285 119 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 119 E C 0.587 177.202 176.600 0.024 0.000 0.997 119 E CA 0.867 57.270 56.400 0.004 0.000 0.845 119 E CB 0.143 29.863 29.700 0.033 0.000 0.782 119 E HN 0.316 nan 8.360 nan 0.000 0.491 120 D N -0.592 119.826 120.400 0.030 0.000 2.349 120 D HA 0.097 4.737 4.640 -0.000 0.000 0.214 120 D C 0.900 177.154 176.300 -0.076 0.000 1.063 120 D CA 0.562 54.575 54.000 0.021 0.000 0.847 120 D CB 0.704 41.554 40.800 0.084 0.000 0.933 120 D HN 0.210 nan 8.370 nan 0.000 0.513 121 G N 0.617 109.373 108.800 -0.073 0.000 2.203 121 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 121 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 121 G C 0.270 175.099 174.900 -0.119 0.000 1.012 121 G CA 0.232 45.282 45.100 -0.082 0.000 0.749 121 G HN 0.304 nan 8.290 nan 0.000 0.512 122 V N -0.107 119.706 119.914 -0.168 0.000 2.498 122 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 122 V C 0.867 176.914 176.094 -0.078 0.000 1.048 122 V CA 0.108 62.308 62.300 -0.167 0.000 0.967 122 V CB 1.578 33.256 31.823 -0.241 0.000 0.988 122 V HN 0.335 nan 8.190 nan 0.000 0.473 123 N N 3.429 122.111 118.700 -0.029 0.000 2.235 123 N HA 0.431 5.171 4.740 -0.000 0.000 0.231 123 N C -0.591 174.959 175.510 0.067 0.000 1.177 123 N CA -0.045 53.007 53.050 0.002 0.000 0.874 123 N CB 0.444 38.926 38.487 -0.008 0.000 1.097 123 N HN 0.587 nan 8.380 nan 0.000 0.518 124 I N 0.093 120.733 120.570 0.117 0.000 2.465 124 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 124 I C -1.081 175.218 176.117 0.304 0.000 1.014 124 I CA -0.798 60.611 61.300 0.182 0.000 1.093 124 I CB 1.976 40.062 38.000 0.145 0.000 1.267 124 I HN 0.110 nan 8.210 nan 0.000 0.431 125 W N 6.208 127.549 121.300 0.068 0.000 2.936 125 W HA 0.739 5.398 4.660 -0.001 0.000 0.338 125 W C -1.011 175.557 176.519 0.081 0.000 1.121 125 W CA -0.455 56.924 57.345 0.056 0.000 1.209 125 W CB 2.473 31.938 29.460 0.008 0.000 1.420 125 W HN 0.610 nan 8.180 nan 0.000 0.516 126 G N 2.372 110.686 108.800 -0.811 0.000 2.619 126 G HA2 0.565 4.525 3.960 -0.000 0.000 0.305 126 G HA3 0.565 4.525 3.960 -0.000 0.000 0.305 126 G C -1.975 172.323 174.900 -1.004 0.000 1.330 126 G CA -0.553 44.127 45.100 -0.700 0.000 0.789 126 G HN 0.566 nan 8.290 nan 0.000 0.487 127 D N -3.348 116.675 120.400 -0.629 0.000 2.713 127 D HA 0.494 5.134 4.640 -0.000 0.000 0.306 127 D C 0.457 176.567 176.300 -0.317 0.000 1.299 127 D CA 0.005 53.651 54.000 -0.591 0.000 0.823 127 D CB 0.826 41.073 40.800 -0.922 0.000 1.353 127 D HN 0.854 nan 8.370 nan 0.000 0.447 128 G N -0.677 108.004 108.800 -0.198 0.000 3.523 128 G HA2 0.269 4.229 3.960 -0.000 0.000 0.270 128 G HA3 0.269 4.229 3.960 -0.000 0.000 0.270 128 G C -0.133 174.868 174.900 0.167 0.000 1.134 128 G CA -0.416 44.689 45.100 0.008 0.000 0.825 128 G HN 0.341 nan 8.290 nan 0.000 0.534 129 S N 0.224 115.963 115.700 0.065 0.000 2.562 129 S HA 0.265 4.735 4.470 -0.000 0.000 0.281 129 S C 0.776 175.355 174.600 -0.035 0.000 1.333 129 S CA -0.091 58.142 58.200 0.053 0.000 1.052 129 S CB 1.363 64.644 63.200 0.137 0.000 0.884 129 S HN 0.299 nan 8.310 nan 0.000 0.506 130 T N 1.361 115.735 114.554 -0.300 0.000 2.900 130 T HA 0.106 4.456 4.350 -0.000 0.000 0.307 130 T C 1.081 175.625 174.700 -0.260 0.000 1.065 130 T CA -0.217 61.522 62.100 -0.601 0.000 1.105 130 T CB -0.023 68.390 68.868 -0.759 0.000 0.979 130 T HN 0.629 nan 8.240 nan 0.000 0.544 131 Y N 1.758 121.967 120.300 -0.153 0.000 2.578 131 Y HA 0.352 4.902 4.550 -0.000 0.000 0.297 131 Y C 1.685 177.536 175.900 -0.082 0.000 1.176 131 Y CA 0.408 58.474 58.100 -0.058 0.000 1.315 131 Y CB -0.335 38.130 38.460 0.008 0.000 1.031 131 Y HN 0.547 nan 8.280 nan 0.000 0.524 132 K N 0.662 120.678 120.400 -0.640 0.000 2.374 132 K HA 0.292 4.612 4.320 -0.000 0.000 0.196 132 K C 0.958 177.418 176.600 -0.234 0.000 1.023 132 K CA 0.306 56.322 56.287 -0.453 0.000 1.103 132 K CB 0.631 32.776 32.500 -0.592 0.000 0.848 132 K HN 0.439 nan 8.250 nan 0.000 0.528 133 G N 0.069 108.756 108.800 -0.188 0.000 2.938 133 G HA2 0.078 4.038 3.960 -0.000 0.000 0.258 133 G HA3 0.078 4.038 3.960 -0.000 0.000 0.258 133 G C 0.121 174.982 174.900 -0.064 0.000 1.356 133 G CA -0.498 44.533 45.100 -0.116 0.000 1.052 133 G HN -0.092 nan 8.290 nan 0.000 0.550 134 N N 0.068 118.730 118.700 -0.064 0.000 2.251 134 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 134 N C 1.508 176.983 175.510 -0.059 0.000 1.019 134 N CA 0.801 53.802 53.050 -0.082 0.000 0.862 134 N CB -0.043 38.335 38.487 -0.182 0.000 0.992 134 N HN 0.410 nan 8.380 nan 0.000 0.429 135 D N 1.548 121.929 120.400 -0.033 0.000 2.133 135 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 135 D C 1.948 178.367 176.300 0.199 0.000 0.997 135 D CA 0.428 54.451 54.000 0.038 0.000 0.840 135 D CB -0.261 40.604 40.800 0.108 0.000 0.947 135 D HN 0.257 nan 8.370 nan 0.000 0.452 136 I N 0.740 121.409 120.570 0.165 0.000 2.335 136 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 136 I C 2.177 178.417 176.117 0.205 0.000 1.129 136 I CA 1.433 62.854 61.300 0.202 0.000 1.402 136 I CB 0.123 38.180 38.000 0.095 0.000 1.069 136 I HN -0.047 nan 8.210 nan 0.000 0.424 137 E N 0.326 120.594 120.200 0.113 0.000 2.170 137 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 137 E C 2.318 178.983 176.600 0.110 0.000 0.981 137 E CA 0.375 56.837 56.400 0.104 0.000 0.830 137 E CB 0.059 29.772 29.700 0.021 0.000 0.775 137 E HN 0.409 nan 8.360 nan 0.000 0.470 138 R N -0.415 120.104 120.500 0.033 0.000 2.073 138 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 138 R C 2.183 178.541 176.300 0.096 0.000 1.134 138 R CA 1.723 57.792 56.100 -0.053 0.000 0.952 138 R CB -0.404 29.842 30.300 -0.090 0.000 0.850 138 R HN 0.211 nan 8.270 nan 0.000 0.433 139 F N -0.661 119.439 119.950 0.250 0.000 2.126 139 F HA -0.280 4.247 4.527 0.000 0.000 0.299 139 F C 2.315 178.313 175.800 0.331 0.000 1.096 139 F CA 1.242 59.444 58.000 0.337 0.000 1.255 139 F CB -0.391 38.777 39.000 0.279 0.000 0.997 139 F HN 0.058 nan 8.300 nan 0.000 0.479 140 Y N 1.178 121.673 120.300 0.325 0.000 2.097 140 Y HA -0.264 4.285 4.550 -0.000 0.000 0.282 140 Y C 2.538 178.523 175.900 0.141 0.000 1.152 140 Y CA 1.699 59.928 58.100 0.214 0.000 1.136 140 Y CB -0.455 38.079 38.460 0.124 0.000 0.975 140 Y HN -0.125 nan 8.280 nan 0.000 0.498 141 R N -1.398 119.158 120.500 0.095 0.000 2.066 141 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 141 R C 2.239 178.497 176.300 -0.070 0.000 1.131 141 R CA 1.953 58.001 56.100 -0.087 0.000 0.955 141 R CB -0.950 29.230 30.300 -0.200 0.000 0.851 141 R HN 0.442 nan 8.270 nan 0.000 0.432 142 Y N 0.152 120.525 120.300 0.122 0.000 2.165 142 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 142 Y C 2.653 178.599 175.900 0.076 0.000 1.155 142 Y CA 0.860 59.042 58.100 0.136 0.000 1.164 142 Y CB -0.468 38.091 38.460 0.165 0.000 0.978 142 Y HN 0.245 nan 8.280 nan 0.000 0.513 143 G N -0.050 108.892 108.800 0.236 0.000 2.404 143 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 143 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 143 G C 1.430 176.294 174.900 -0.060 0.000 1.174 143 G CA 0.692 45.827 45.100 0.058 0.000 0.780 143 G HN 0.172 nan 8.290 nan 0.000 0.537 144 L N 0.016 121.178 121.223 -0.100 0.000 2.275 144 L HA 0.104 4.444 4.340 -0.000 0.000 0.215 144 L C 2.660 179.480 176.870 -0.083 0.000 1.119 144 L CA 0.747 55.501 54.840 -0.145 0.000 0.790 144 L CB -0.890 41.006 42.059 -0.272 0.000 0.919 144 L HN 0.131 nan 8.230 nan 0.000 0.443 145 L N -0.849 120.355 121.223 -0.031 0.000 2.131 145 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 145 L C 2.368 179.219 176.870 -0.030 0.000 1.087 145 L CA 1.580 56.419 54.840 -0.001 0.000 0.767 145 L CB -0.822 41.288 42.059 0.086 0.000 0.917 145 L HN 0.189 nan 8.230 nan 0.000 0.441 146 T N -1.017 113.510 114.554 -0.045 0.000 2.937 146 T HA -0.009 4.341 4.350 -0.000 0.000 0.260 146 T C 0.849 175.478 174.700 -0.118 0.000 1.051 146 T CA 0.627 62.670 62.100 -0.094 0.000 1.141 146 T CB -0.094 68.700 68.868 -0.123 0.000 0.879 146 T HN 0.091 nan 8.240 nan 0.000 0.459 147 N N 0.179 118.804 118.700 -0.125 0.000 2.549 147 N HA 0.479 5.219 4.740 -0.000 0.000 0.281 147 N C 0.398 175.854 175.510 -0.090 0.000 1.084 147 N CA -0.151 52.827 53.050 -0.120 0.000 0.862 147 N CB 1.560 39.950 38.487 -0.162 0.000 1.333 147 N HN 0.060 nan 8.380 nan 0.000 0.523 148 A N 3.156 125.935 122.820 -0.069 0.000 1.969 148 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 148 A C 1.421 178.981 177.584 -0.040 0.000 1.169 148 A CA 1.089 53.095 52.037 -0.052 0.000 0.635 148 A CB -0.106 18.869 19.000 -0.041 0.000 0.810 148 A HN 0.715 nan 8.150 nan 0.000 0.445 149 E N -0.426 119.750 120.200 -0.040 0.000 2.418 149 E HA -0.015 4.335 4.350 -0.000 0.000 0.197 149 E C 0.055 176.647 176.600 -0.014 0.000 1.026 149 E CA -0.182 56.203 56.400 -0.024 0.000 0.862 149 E CB -0.404 29.279 29.700 -0.027 0.000 0.799 149 E HN 0.435 nan 8.360 nan 0.000 0.518 150 L N 2.073 123.282 121.223 -0.024 0.000 2.573 150 L HA -0.141 4.199 4.340 -0.000 0.000 0.290 150 L C 0.484 177.382 176.870 0.046 0.000 1.247 150 L CA 1.185 56.028 54.840 0.006 0.000 0.876 150 L CB 0.239 42.288 42.059 -0.016 0.000 1.123 150 L HN -0.030 nan 8.230 nan 0.000 0.505 151 Q N 3.332 123.185 119.800 0.090 0.000 2.297 151 Q HA 0.578 4.918 4.340 -0.000 0.000 0.268 151 Q C -1.185 174.921 176.000 0.177 0.000 1.045 151 Q CA -0.969 54.903 55.803 0.116 0.000 0.861 151 Q CB 2.439 31.239 28.738 0.103 0.000 1.344 151 Q HN 0.395 nan 8.270 nan 0.000 0.452 152 I N 1.861 122.551 120.570 0.199 0.000 2.436 152 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 152 I C -1.138 175.110 176.117 0.219 0.000 1.010 152 I CA -0.624 60.816 61.300 0.233 0.000 1.098 152 I CB 1.024 39.209 38.000 0.308 0.000 1.266 152 I HN 0.621 nan 8.210 nan 0.000 0.434 153 Y N 6.410 126.745 120.300 0.059 0.000 2.346 153 Y HA 0.507 5.058 4.550 0.001 0.000 0.332 153 Y C -1.065 174.800 175.900 -0.058 0.000 0.985 153 Y CA -0.797 57.309 58.100 0.010 0.000 1.112 153 Y CB 1.486 39.959 38.460 0.021 0.000 1.170 153 Y HN 0.471 nan 8.280 nan 0.000 0.447 154 K N 7.734 127.609 120.400 -0.875 0.000 2.507 154 K HA 0.309 4.629 4.320 -0.000 0.000 0.252 154 K C -2.550 173.503 176.600 -0.911 0.000 0.943 154 K CA -1.945 53.926 56.287 -0.693 0.000 0.808 154 K CB 2.395 34.717 32.500 -0.298 0.000 1.142 154 K HN 0.321 nan 8.250 nan 0.000 0.426 155 P HA -0.171 nan 4.420 nan 0.000 0.217 155 P C 0.155 177.003 177.300 -0.754 0.000 1.151 155 P CA 1.286 63.671 63.100 -1.191 0.000 0.849 155 P CB 0.121 30.602 31.700 -2.032 0.000 0.787 156 W N -2.084 119.025 121.300 -0.320 0.000 3.204 156 W HA 0.085 4.746 4.660 0.001 0.000 0.249 156 W C 1.035 177.537 176.519 -0.029 0.000 1.322 156 W CA -0.207 57.132 57.345 -0.011 0.000 1.593 156 W CB -0.103 29.392 29.460 0.058 0.000 1.122 156 W HN -0.084 nan 8.180 nan 0.000 0.710 157 L N -0.647 120.562 121.223 -0.022 0.000 2.817 157 L HA 0.161 4.501 4.340 -0.000 0.000 0.248 157 L C -0.055 176.736 176.870 -0.131 0.000 1.133 157 L CA 0.780 55.567 54.840 -0.089 0.000 0.935 157 L CB -0.162 41.818 42.059 -0.133 0.000 1.266 157 L HN -0.281 nan 8.230 nan 0.000 0.535 158 D N -0.831 119.494 120.400 -0.124 0.000 2.373 158 D HA 0.097 4.737 4.640 -0.000 0.000 0.227 158 D C 1.370 177.722 176.300 0.086 0.000 1.091 158 D CA 0.263 54.269 54.000 0.009 0.000 0.840 158 D CB 1.437 42.325 40.800 0.147 0.000 1.060 158 D HN 0.190 nan 8.370 nan 0.000 0.502 159 T N 0.629 115.251 114.554 0.114 0.000 2.897 159 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 159 T C 1.028 175.802 174.700 0.123 0.000 1.084 159 T CA 0.858 63.022 62.100 0.106 0.000 1.123 159 T CB 0.074 69.016 68.868 0.123 0.000 0.865 159 T HN 0.261 nan 8.240 nan 0.000 0.496 160 D N 0.032 120.578 120.400 0.242 0.000 2.269 160 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 160 D C 1.380 177.760 176.300 0.133 0.000 0.963 160 D CA 0.431 54.566 54.000 0.225 0.000 0.864 160 D CB -0.272 40.733 40.800 0.343 0.000 0.936 160 D HN 0.477 nan 8.370 nan 0.000 0.505 161 F N 1.255 121.063 119.950 -0.237 0.000 2.123 161 F HA 0.070 4.597 4.527 -0.000 0.000 0.289 161 F C 2.092 177.512 175.800 -0.634 0.000 1.099 161 F CA 0.445 57.959 58.000 -0.809 0.000 1.234 161 F CB -0.415 38.007 39.000 -0.963 0.000 1.034 161 F HN -0.190 nan 8.300 nan 0.000 0.479 162 I N 0.990 121.292 120.570 -0.446 0.000 2.248 162 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 162 I C 2.020 177.950 176.117 -0.311 0.000 1.107 162 I CA 2.322 63.376 61.300 -0.410 0.000 1.373 162 I CB -0.606 37.393 38.000 -0.002 0.000 1.055 162 I HN 0.412 nan 8.210 nan 0.000 0.418 163 D N -0.065 120.208 120.400 -0.212 0.000 2.224 163 D HA -0.218 4.422 4.640 -0.000 0.000 0.205 163 D C 1.670 177.854 176.300 -0.193 0.000 0.965 163 D CA 1.153 55.070 54.000 -0.138 0.000 0.852 163 D CB -0.335 40.429 40.800 -0.059 0.000 0.947 163 D HN 0.558 nan 8.370 nan 0.000 0.494 164 E N -0.493 119.522 120.200 -0.310 0.000 2.127 164 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 164 E C 0.924 177.244 176.600 -0.467 0.000 0.964 164 E CA 0.161 56.378 56.400 -0.304 0.000 0.832 164 E CB 0.623 30.206 29.700 -0.195 0.000 0.790 164 E HN 0.129 nan 8.360 nan 0.000 0.465 165 L N 0.486 121.201 121.223 -0.847 0.000 3.202 165 L HA 0.290 4.630 4.340 -0.000 0.000 0.278 165 L C 1.533 177.934 176.870 -0.782 0.000 1.268 165 L CA 0.237 54.561 54.840 -0.860 0.000 1.034 165 L CB 0.032 41.360 42.059 -1.218 0.000 1.407 165 L HN 0.104 nan 8.230 nan 0.000 0.581 166 G N 0.429 108.904 108.800 -0.541 0.000 2.476 166 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 166 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 166 G C 0.839 175.773 174.900 0.058 0.000 1.164 166 G CA 0.764 45.740 45.100 -0.207 0.000 0.768 166 G HN 0.478 nan 8.290 nan 0.000 0.560 167 G N -1.557 107.238 108.800 -0.009 0.000 2.477 167 G HA2 0.442 4.402 3.960 -0.000 0.000 0.304 167 G HA3 0.442 4.402 3.960 -0.000 0.000 0.304 167 G C 0.820 175.762 174.900 0.069 0.000 1.175 167 G CA -0.603 44.536 45.100 0.066 0.000 0.907 167 G HN 0.068 nan 8.290 nan 0.000 0.509 168 R N -0.593 119.971 120.500 0.108 0.000 2.115 168 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 168 R C 1.861 178.248 176.300 0.146 0.000 1.111 168 R CA 1.298 57.464 56.100 0.110 0.000 0.976 168 R CB -0.805 29.553 30.300 0.097 0.000 0.870 168 R HN 0.860 nan 8.270 nan 0.000 0.445 169 H N 0.857 119.945 119.070 0.030 0.000 2.357 169 H HA -0.094 4.462 4.556 0.000 0.000 0.301 169 H C 1.266 176.610 175.328 0.027 0.000 1.082 169 H CA 1.240 57.307 56.048 0.032 0.000 1.342 169 H CB 0.455 30.232 29.762 0.025 0.000 1.389 169 H HN 0.102 nan 8.280 nan 0.000 0.511 170 E N 0.178 120.402 120.200 0.039 0.000 2.150 170 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 170 E C 2.232 178.831 176.600 -0.001 0.000 0.985 170 E CA 1.039 57.401 56.400 -0.063 0.000 0.814 170 E CB -0.003 29.620 29.700 -0.128 0.000 0.752 170 E HN 0.566 nan 8.360 nan 0.000 0.466 171 M N -0.288 119.316 119.600 0.008 0.000 2.156 171 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 171 M C 2.200 178.561 176.300 0.102 0.000 1.067 171 M CA 0.990 56.306 55.300 0.026 0.000 1.131 171 M CB -0.079 32.510 32.600 -0.018 0.000 1.368 171 M HN 0.008 nan 8.290 nan 0.000 0.416 172 S N 0.206 115.980 115.700 0.124 0.000 2.356 172 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 172 S C 1.754 176.449 174.600 0.158 0.000 1.032 172 S CA 1.105 59.401 58.200 0.159 0.000 1.005 172 S CB -0.248 63.077 63.200 0.208 0.000 0.867 172 S HN 0.392 nan 8.310 nan 0.000 0.449 173 E N 0.392 120.686 120.200 0.157 0.000 2.204 173 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 173 E C 1.673 178.348 176.600 0.124 0.000 0.990 173 E CA 0.634 57.101 56.400 0.111 0.000 0.821 173 E CB -0.298 29.418 29.700 0.027 0.000 0.750 173 E HN 0.569 nan 8.360 nan 0.000 0.477 174 F N 1.179 121.136 119.950 0.012 0.000 2.163 174 F HA -0.149 4.378 4.527 -0.001 0.000 0.297 174 F C 2.125 177.964 175.800 0.065 0.000 1.094 174 F CA 1.015 59.033 58.000 0.030 0.000 1.290 174 F CB -0.107 38.900 39.000 0.011 0.000 1.017 174 F HN -0.106 nan 8.300 nan 0.000 0.483 175 M N 0.287 119.893 119.600 0.010 0.000 2.065 175 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 175 M C 2.286 178.598 176.300 0.021 0.000 1.069 175 M CA 1.362 56.645 55.300 -0.028 0.000 1.110 175 M CB -1.411 31.206 32.600 0.028 0.000 1.328 175 M HN 0.140 nan 8.290 nan 0.000 0.405 176 I N 0.790 121.388 120.570 0.046 0.000 2.087 176 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 176 I C 2.617 178.714 176.117 -0.034 0.000 1.054 176 I CA 1.920 63.241 61.300 0.035 0.000 1.311 176 I CB -1.874 36.159 38.000 0.056 0.000 1.024 176 I HN 0.232 nan 8.210 nan 0.000 0.402 177 A N -0.574 122.205 122.820 -0.068 0.000 2.076 177 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 177 A C 2.311 179.802 177.584 -0.154 0.000 1.160 177 A CA 1.571 53.552 52.037 -0.094 0.000 0.653 177 A CB -0.952 18.009 19.000 -0.066 0.000 0.801 177 A HN 0.582 nan 8.150 nan 0.000 0.455 178 C N -1.461 117.710 119.300 -0.216 0.000 2.697 178 C HA 0.469 4.929 4.460 -0.000 0.000 0.267 178 C C 1.902 176.798 174.990 -0.156 0.000 1.278 178 C CA 0.272 59.196 59.018 -0.157 0.000 1.708 178 C CB -1.046 26.584 27.740 -0.184 0.000 1.860 178 C HN 1.052 nan 8.230 nan 0.000 0.589 179 G N 0.108 108.779 108.800 -0.216 0.000 2.141 179 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 179 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 179 G C -0.249 174.287 174.900 -0.607 0.000 0.984 179 G CA -0.383 44.468 45.100 -0.414 0.000 0.660 179 G HN 0.442 nan 8.290 nan 0.000 0.525 180 F N 1.008 120.977 119.950 0.032 0.000 2.467 180 F HA 0.477 5.003 4.527 -0.001 0.000 0.336 180 F C 0.021 175.890 175.800 0.116 0.000 1.123 180 F CA -1.320 56.749 58.000 0.115 0.000 0.964 180 F CB 1.814 40.931 39.000 0.195 0.000 1.136 180 F HN -0.012 nan 8.300 nan 0.000 0.447 181 D N 3.718 124.287 120.400 0.281 0.000 2.441 181 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 181 D C -0.923 175.546 176.300 0.281 0.000 1.156 181 D CA -0.015 54.114 54.000 0.214 0.000 0.896 181 D CB 0.255 41.131 40.800 0.127 0.000 1.028 181 D HN 0.429 nan 8.370 nan 0.000 0.509 182 Y N 2.663 123.048 120.300 0.141 0.000 2.326 182 Y HA 0.385 4.935 4.550 0.000 0.000 0.324 182 Y C 0.332 176.286 175.900 0.090 0.000 1.291 182 Y CA -0.419 57.755 58.100 0.124 0.000 1.348 182 Y CB 0.918 39.432 38.460 0.089 0.000 1.294 182 Y HN 0.338 nan 8.280 nan 0.000 0.525 183 K N 5.013 125.073 120.400 -0.568 0.000 2.540 183 K HA 0.476 4.795 4.320 -0.000 0.000 0.218 183 K C -0.755 175.639 176.600 -0.342 0.000 1.017 183 K CA -0.302 55.783 56.287 -0.338 0.000 1.029 183 K CB 0.244 32.586 32.500 -0.264 0.000 1.348 183 K HN 0.882 nan 8.250 nan 0.000 0.508 184 M N 1.255 120.811 119.600 -0.074 0.000 2.747 184 M HA 0.143 4.623 4.480 -0.000 0.000 0.402 184 M C 0.333 176.650 176.300 0.027 0.000 1.238 184 M CA 0.120 55.438 55.300 0.030 0.000 0.877 184 M CB 0.345 33.086 32.600 0.234 0.000 1.424 184 M HN 0.477 nan 8.290 nan 0.000 0.511 185 S N 0.058 115.755 115.700 -0.004 0.000 2.402 185 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 185 S C 0.816 175.404 174.600 -0.020 0.000 1.030 185 S CA 0.907 59.102 58.200 -0.009 0.000 1.003 185 S CB -0.315 62.874 63.200 -0.017 0.000 0.813 185 S HN 0.564 nan 8.310 nan 0.000 0.477 186 V N 2.122 122.020 119.914 -0.026 0.000 2.498 186 V HA 0.586 4.706 4.120 -0.000 0.000 0.279 186 V C -0.198 175.875 176.094 -0.035 0.000 1.048 186 V CA 0.041 62.319 62.300 -0.036 0.000 0.967 186 V CB 0.811 32.607 31.823 -0.044 0.000 0.988 186 V HN 0.357 nan 8.190 nan 0.000 0.473 187 E N 6.363 126.533 120.200 -0.050 0.000 2.325 187 E HA 0.460 4.810 4.350 -0.000 0.000 0.248 187 E C -0.238 176.302 176.600 -0.099 0.000 0.912 187 E CA -0.765 55.601 56.400 -0.056 0.000 0.782 187 E CB 0.959 30.636 29.700 -0.038 0.000 1.264 187 E HN 0.870 nan 8.360 nan 0.000 0.417 188 K N 0.081 120.385 120.400 -0.160 0.000 2.181 188 K HA 0.468 4.788 4.320 -0.000 0.000 0.239 188 K C 1.234 177.675 176.600 -0.264 0.000 1.073 188 K CA 0.399 56.515 56.287 -0.285 0.000 0.839 188 K CB 0.548 32.734 32.500 -0.523 0.000 1.116 188 K HN 0.582 nan 8.250 nan 0.000 0.518 189 A N 0.269 122.873 122.820 -0.359 0.000 2.337 189 A HA 0.125 4.445 4.320 -0.000 0.000 0.227 189 A C -0.612 176.960 177.584 -0.020 0.000 1.259 189 A CA 0.327 52.288 52.037 -0.126 0.000 0.870 189 A CB -0.584 18.418 19.000 0.003 0.000 0.927 189 A HN 0.612 nan 8.150 nan 0.000 0.497 190 Y N -3.835 116.460 120.300 -0.008 0.000 2.774 190 Y HA 0.551 5.101 4.550 -0.000 0.000 0.346 190 Y C -0.423 175.488 175.900 0.019 0.000 1.222 190 Y CA -1.341 56.755 58.100 -0.006 0.000 1.088 190 Y CB 0.022 38.473 38.460 -0.015 0.000 1.354 190 Y HN 0.130 nan 8.280 nan 0.000 0.455 191 S N 0.124 115.970 115.700 0.242 0.000 2.651 191 S HA 0.909 5.379 4.470 -0.000 0.000 0.291 191 S C -0.859 173.927 174.600 0.310 0.000 1.141 191 S CA -0.405 57.900 58.200 0.176 0.000 1.027 191 S CB 1.841 65.089 63.200 0.081 0.000 1.043 191 S HN 0.821 nan 8.310 nan 0.000 0.530 192 T N 1.868 116.566 114.554 0.240 0.000 2.921 192 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 192 T C -1.828 172.943 174.700 0.118 0.000 1.013 192 T CA -0.588 61.654 62.100 0.237 0.000 0.990 192 T CB 1.474 70.571 68.868 0.382 0.000 1.023 192 T HN 0.655 nan 8.240 nan 0.000 0.447 193 D N 1.811 122.246 120.400 0.058 0.000 2.505 193 D HA 0.690 5.330 4.640 -0.000 0.000 0.249 193 D C -0.566 175.760 176.300 0.044 0.000 1.082 193 D CA -0.222 53.816 54.000 0.062 0.000 0.839 193 D CB 1.820 42.658 40.800 0.064 0.000 1.317 193 D HN 0.585 nan 8.370 nan 0.000 0.497 194 S N 1.497 117.239 115.700 0.070 0.000 2.570 194 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 194 S C -0.979 173.674 174.600 0.088 0.000 1.149 194 S CA -0.953 57.287 58.200 0.067 0.000 0.837 194 S CB 2.133 65.377 63.200 0.072 0.000 1.124 194 S HN 0.588 nan 8.310 nan 0.000 0.465 195 N N 0.360 119.106 118.700 0.076 0.000 3.344 195 N HA 0.261 5.001 4.740 -0.000 0.000 0.296 195 N C 0.492 176.038 175.510 0.061 0.000 1.571 195 N CA -1.005 52.095 53.050 0.083 0.000 0.844 195 N CB 0.999 39.523 38.487 0.062 0.000 1.718 195 N HN 0.556 nan 8.380 nan 0.000 0.589 196 M N 0.269 119.899 119.600 0.050 0.000 2.446 196 M HA 0.055 4.535 4.480 -0.000 0.000 0.263 196 M C 0.948 177.245 176.300 -0.005 0.000 1.066 196 M CA 1.379 56.695 55.300 0.027 0.000 1.087 196 M CB -0.216 32.395 32.600 0.018 0.000 1.406 196 M HN 0.505 nan 8.290 nan 0.000 0.459 197 L N -0.893 120.322 121.223 -0.013 0.000 2.307 197 L HA 0.303 4.643 4.340 -0.000 0.000 0.211 197 L C 1.043 177.895 176.870 -0.031 0.000 1.099 197 L CA 0.201 55.014 54.840 -0.044 0.000 0.816 197 L CB -0.097 41.927 42.059 -0.058 0.000 0.952 197 L HN 0.422 nan 8.230 nan 0.000 0.455 198 G N -0.697 108.110 108.800 0.011 0.000 2.328 198 G HA2 0.569 4.529 3.960 -0.000 0.000 0.295 198 G HA3 0.569 4.529 3.960 -0.000 0.000 0.295 198 G C -2.186 172.753 174.900 0.065 0.000 1.413 198 G CA 0.003 45.132 45.100 0.048 0.000 0.817 198 G HN 0.015 nan 8.290 nan 0.000 0.546 199 A N -0.116 122.747 122.820 0.071 0.000 2.371 199 A HA 0.938 5.258 4.320 -0.000 0.000 0.311 199 A C 0.080 177.587 177.584 -0.127 0.000 1.068 199 A CA 0.128 52.148 52.037 -0.027 0.000 0.744 199 A CB 1.550 20.541 19.000 -0.016 0.000 1.239 199 A HN 2.002 nan 8.150 nan 0.000 0.435 200 T N -0.134 114.313 114.554 -0.179 0.000 2.829 200 T HA 0.725 5.075 4.350 -0.000 0.000 0.280 200 T C -0.775 173.667 174.700 -0.430 0.000 0.999 200 T CA -0.609 61.435 62.100 -0.093 0.000 0.983 200 T CB 0.962 69.955 68.868 0.209 0.000 0.968 200 T HN 0.594 nan 8.240 nan 0.000 0.446 201 H N 2.484 121.477 119.070 -0.127 0.000 2.547 201 H HA 0.611 5.167 4.556 -0.000 0.000 0.342 201 H C -0.139 175.039 175.328 -0.250 0.000 1.048 201 H CA -0.628 55.298 56.048 -0.203 0.000 1.204 201 H CB 1.861 31.317 29.762 -0.510 0.000 1.493 201 H HN 0.976 nan 8.280 nan 0.000 0.511 202 E N 1.265 121.469 120.200 0.008 0.000 2.425 202 E HA 0.664 5.014 4.350 -0.000 0.000 0.272 202 E C -0.949 175.663 176.600 0.020 0.000 1.061 202 E CA -1.324 55.048 56.400 -0.046 0.000 0.877 202 E CB 1.717 31.365 29.700 -0.087 0.000 1.590 202 E HN 0.655 nan 8.360 nan 0.000 0.462 203 A N 0.241 123.034 122.820 -0.045 0.000 6.325 203 A HA -0.160 4.160 4.320 -0.000 0.000 0.352 203 A C 0.476 178.044 177.584 -0.026 0.000 1.933 203 A CA 0.982 52.986 52.037 -0.055 0.000 0.613 203 A CB -1.673 17.305 19.000 -0.036 0.000 1.856 203 A HN 1.042 nan 8.150 nan 0.000 0.410 204 K N -2.111 118.262 120.400 -0.045 0.000 1.779 204 K HA -0.308 4.012 4.320 -0.000 0.000 0.128 204 K C 0.525 177.136 176.600 0.019 0.000 1.288 204 K CA 1.642 57.931 56.287 0.003 0.000 0.398 204 K CB -1.436 31.085 32.500 0.035 0.000 0.609 204 K HN 0.852 nan 8.250 nan 0.000 0.874 205 D N 1.035 121.508 120.400 0.122 0.000 2.263 205 D HA -0.045 4.594 4.640 -0.000 0.000 0.208 205 D C 1.709 178.079 176.300 0.117 0.000 0.971 205 D CA 1.015 55.149 54.000 0.223 0.000 0.867 205 D CB -0.103 40.803 40.800 0.178 0.000 0.929 205 D HN 0.263 nan 8.370 nan 0.000 0.492 206 L N 0.766 121.995 121.223 0.010 0.000 2.552 206 L HA -0.014 4.326 4.340 -0.000 0.000 0.227 206 L C 1.947 178.713 176.870 -0.174 0.000 1.146 206 L CA 0.440 55.235 54.840 -0.074 0.000 0.858 206 L CB -0.044 41.957 42.059 -0.096 0.000 0.969 206 L HN -0.053 nan 8.230 nan 0.000 0.451 207 E N -0.161 119.849 120.200 -0.316 0.000 2.274 207 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 207 E C -0.097 176.175 176.600 -0.546 0.000 0.996 207 E CA 0.638 56.750 56.400 -0.479 0.000 0.840 207 E CB 0.017 29.301 29.700 -0.694 0.000 0.772 207 E HN 0.420 nan 8.360 nan 0.000 0.491 208 Y N 0.654 120.926 120.300 -0.046 0.000 2.336 208 Y HA 0.124 4.674 4.550 -0.000 0.000 0.335 208 Y C 1.590 177.456 175.900 -0.057 0.000 1.046 208 Y CA -0.463 57.610 58.100 -0.046 0.000 1.198 208 Y CB 0.807 39.243 38.460 -0.039 0.000 1.182 208 Y HN -0.161 nan 8.280 nan 0.000 0.502 209 L N 2.482 123.742 121.223 0.062 0.000 2.549 209 L HA -0.166 4.174 4.340 -0.000 0.000 0.229 209 L C 1.046 177.921 176.870 0.007 0.000 1.158 209 L CA 0.715 55.559 54.840 0.005 0.000 0.842 209 L CB -0.374 41.680 42.059 -0.007 0.000 0.952 209 L HN 0.750 nan 8.230 nan 0.000 0.452 210 N N -2.152 116.573 118.700 0.041 0.000 2.280 210 N HA -0.020 4.720 4.740 -0.000 0.000 0.192 210 N C 0.434 175.941 175.510 -0.005 0.000 1.109 210 N CA -0.113 52.941 53.050 0.007 0.000 0.855 210 N CB 0.057 38.544 38.487 0.001 0.000 0.974 210 N HN -0.037 nan 8.380 nan 0.000 0.482 211 S N -0.188 115.520 115.700 0.013 0.000 2.652 211 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 211 S C 0.244 174.793 174.600 -0.084 0.000 1.243 211 S CA -0.575 57.614 58.200 -0.018 0.000 0.999 211 S CB 1.107 64.318 63.200 0.019 0.000 0.973 211 S HN 0.563 nan 8.310 nan 0.000 0.544 212 S N -0.674 114.942 115.700 -0.140 0.000 2.794 212 S HA 0.399 4.869 4.470 -0.000 0.000 0.299 212 S C 0.557 174.956 174.600 -0.335 0.000 1.179 212 S CA -0.560 57.510 58.200 -0.217 0.000 0.838 212 S CB 0.767 63.837 63.200 -0.217 0.000 1.206 212 S HN 0.382 nan 8.310 nan 0.000 0.523 213 V N 1.782 121.414 119.914 -0.471 0.000 2.828 213 V HA -0.103 4.017 4.120 -0.000 0.000 0.260 213 V C 2.169 177.667 176.094 -0.993 0.000 1.101 213 V CA 2.076 63.941 62.300 -0.724 0.000 1.123 213 V CB -1.188 30.125 31.823 -0.849 0.000 0.704 213 V HN 0.869 nan 8.190 nan 0.000 0.493 214 K N 0.348 120.268 120.400 -0.800 0.000 2.281 214 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 214 K C 1.701 178.191 176.600 -0.183 0.000 1.046 214 K CA 1.889 57.839 56.287 -0.562 0.000 0.938 214 K CB -0.281 32.043 32.500 -0.293 0.000 0.737 214 K HN 0.795 nan 8.250 nan 0.000 0.458 215 I N -2.658 117.810 120.570 -0.171 0.000 3.793 215 I HA 0.075 4.245 4.170 -0.000 0.000 0.315 215 I C 0.064 176.217 176.117 0.061 0.000 1.275 215 I CA -0.271 61.023 61.300 -0.011 0.000 1.214 215 I CB 0.401 38.418 38.000 0.028 0.000 1.018 215 I HN -0.305 nan 8.210 nan 0.000 0.439 216 V N 2.596 122.445 119.914 -0.108 0.000 2.509 216 V HA 0.196 4.316 4.120 -0.000 0.000 0.284 216 V C -0.239 175.908 176.094 0.087 0.000 1.047 216 V CA -0.366 61.832 62.300 -0.169 0.000 0.952 216 V CB 1.138 32.648 31.823 -0.521 0.000 0.988 216 V HN 0.384 nan 8.190 nan 0.000 0.469 217 N N 6.612 125.381 118.700 0.116 0.000 2.527 217 N HA 0.356 5.096 4.740 -0.000 0.000 0.236 217 N C -2.399 173.157 175.510 0.077 0.000 0.999 217 N CA -1.669 51.459 53.050 0.130 0.000 0.935 217 N CB 1.130 39.690 38.487 0.121 0.000 1.132 217 N HN 0.394 nan 8.380 nan 0.000 0.511 218 P HA 0.044 nan 4.420 nan 0.000 0.268 218 P C 0.498 177.886 177.300 0.146 0.000 1.204 218 P CA 0.040 63.234 63.100 0.158 0.000 0.768 218 P CB 0.784 32.619 31.700 0.224 0.000 0.842 219 I N -1.076 119.612 120.570 0.198 0.000 4.018 219 I HA 0.262 4.432 4.170 -0.000 0.000 0.337 219 I C 1.052 177.246 176.117 0.128 0.000 1.327 219 I CA 0.183 61.575 61.300 0.154 0.000 1.100 219 I CB -0.192 37.914 38.000 0.177 0.000 1.025 219 I HN 0.090 nan 8.210 nan 0.000 0.396 220 M N 1.065 120.749 119.600 0.140 0.000 2.289 220 M HA 0.488 4.968 4.480 -0.000 0.000 0.335 220 M C 0.537 176.896 176.300 0.099 0.000 0.961 220 M CA -0.059 55.306 55.300 0.107 0.000 1.018 220 M CB 1.576 34.241 32.600 0.109 0.000 1.678 220 M HN 0.390 nan 8.290 nan 0.000 0.589 221 G N 0.391 109.256 108.800 0.109 0.000 2.554 221 G HA2 0.515 4.475 3.960 -0.000 0.000 0.306 221 G HA3 0.515 4.475 3.960 -0.000 0.000 0.306 221 G C -1.389 173.549 174.900 0.063 0.000 1.320 221 G CA -0.566 44.592 45.100 0.097 0.000 0.800 221 G HN -0.006 nan 8.290 nan 0.000 0.481 222 V N -2.257 117.680 119.914 0.038 0.000 3.109 222 V HA 0.679 4.799 4.120 -0.000 0.000 0.317 222 V C 0.111 176.058 176.094 -0.244 0.000 1.074 222 V CA -1.083 61.170 62.300 -0.079 0.000 1.033 222 V CB 1.409 33.178 31.823 -0.090 0.000 1.111 222 V HN 0.612 nan 8.190 nan 0.000 0.458 223 K N 2.065 122.111 120.400 -0.591 0.000 2.187 223 K HA 0.252 4.572 4.320 -0.000 0.000 0.242 223 K C 0.578 176.419 176.600 -1.265 0.000 1.179 223 K CA 0.082 55.432 56.287 -1.562 0.000 1.097 223 K CB -0.255 31.406 32.500 -1.399 0.000 1.634 223 K HN 0.788 nan 8.250 nan 0.000 0.335 224 F N -0.785 118.789 119.950 -0.626 0.000 2.408 224 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 224 F C 1.339 177.077 175.800 -0.103 0.000 1.090 224 F CA 0.039 57.906 58.000 -0.223 0.000 1.427 224 F CB -0.660 38.346 39.000 0.010 0.000 1.070 224 F HN 0.434 nan 8.300 nan 0.000 0.549 225 W N 0.580 121.609 121.300 -0.453 0.000 2.800 225 W HA 0.173 4.833 4.660 -0.000 0.000 0.249 225 W C 0.280 176.739 176.519 -0.100 0.000 1.294 225 W CA -0.042 57.176 57.345 -0.212 0.000 1.402 225 W CB -0.673 28.583 29.460 -0.340 0.000 1.126 225 W HN -0.075 nan 8.180 nan 0.000 0.652 226 D N 2.009 122.151 120.400 -0.431 0.000 2.441 226 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 226 D C 0.729 176.955 176.300 -0.123 0.000 1.156 226 D CA 0.074 53.928 54.000 -0.243 0.000 0.896 226 D CB 0.895 41.455 40.800 -0.400 0.000 1.028 226 D HN 0.052 nan 8.370 nan 0.000 0.509 227 E N 1.071 121.254 120.200 -0.028 0.000 2.331 227 E HA -0.113 4.237 4.350 -0.000 0.000 0.199 227 E C 1.421 178.008 176.600 -0.023 0.000 1.008 227 E CA 0.786 57.183 56.400 -0.005 0.000 0.843 227 E CB 0.236 29.948 29.700 0.021 0.000 0.761 227 E HN 0.268 nan 8.360 nan 0.000 0.507 228 S N -0.892 114.782 115.700 -0.042 0.000 2.527 228 S HA 0.047 4.517 4.470 -0.000 0.000 0.222 228 S C 0.374 174.939 174.600 -0.057 0.000 0.985 228 S CA -0.071 58.105 58.200 -0.041 0.000 0.921 228 S CB 0.490 63.667 63.200 -0.039 0.000 0.772 228 S HN -0.026 nan 8.310 nan 0.000 0.529 229 V N 2.923 122.785 119.914 -0.086 0.000 2.432 229 V HA 0.428 4.548 4.120 -0.000 0.000 0.271 229 V C 0.506 176.563 176.094 -0.062 0.000 1.046 229 V CA -0.733 61.509 62.300 -0.096 0.000 0.945 229 V CB 0.405 32.132 31.823 -0.161 0.000 0.992 229 V HN 0.353 nan 8.190 nan 0.000 0.471 230 K N 5.990 126.361 120.400 -0.050 0.000 2.379 230 K HA 0.616 4.936 4.320 -0.000 0.000 0.284 230 K C -0.548 176.028 176.600 -0.040 0.000 1.044 230 K CA 0.091 56.359 56.287 -0.032 0.000 0.974 230 K CB 0.121 32.606 32.500 -0.026 0.000 0.962 230 K HN 0.734 nan 8.250 nan 0.000 0.474 231 I N 5.136 125.695 120.570 -0.019 0.000 2.560 231 I HA 0.226 4.396 4.170 -0.000 0.000 0.278 231 I C -2.147 173.987 176.117 0.030 0.000 1.089 231 I CA -1.895 59.389 61.300 -0.028 0.000 1.086 231 I CB 2.103 40.098 38.000 -0.009 0.000 1.202 231 I HN 0.654 nan 8.210 nan 0.000 0.471 232 P HA 0.317 nan 4.420 nan 0.000 0.274 232 P C -0.195 177.195 177.300 0.150 0.000 1.231 232 P CA -0.319 62.822 63.100 0.068 0.000 0.790 232 P CB 1.230 32.956 31.700 0.044 0.000 0.951 233 A N 1.720 124.613 122.820 0.122 0.000 2.483 233 A HA 0.199 4.519 4.320 -0.000 0.000 0.238 233 A C 0.316 177.977 177.584 0.129 0.000 1.070 233 A CA 0.050 52.161 52.037 0.124 0.000 0.770 233 A CB -0.198 18.840 19.000 0.064 0.000 1.008 233 A HN 0.715 nan 8.150 nan 0.000 0.497 234 E N 1.055 121.310 120.200 0.091 0.000 2.292 234 E HA 0.352 4.702 4.350 -0.000 0.000 0.272 234 E C -0.979 175.617 176.600 -0.007 0.000 0.881 234 E CA -0.469 55.975 56.400 0.074 0.000 0.754 234 E CB 1.280 31.103 29.700 0.204 0.000 1.201 234 E HN 0.732 nan 8.360 nan 0.000 0.425 235 E N 3.193 123.401 120.200 0.012 0.000 2.227 235 E HA 0.411 4.761 4.350 -0.000 0.000 0.282 235 E C -1.564 175.035 176.600 -0.001 0.000 1.015 235 E CA -0.650 55.750 56.400 -0.000 0.000 0.823 235 E CB 1.832 31.538 29.700 0.010 0.000 1.081 235 E HN 0.288 nan 8.360 nan 0.000 0.396 236 V N 3.449 123.354 119.914 -0.014 0.000 2.925 236 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 236 V C -0.921 175.170 176.094 -0.006 0.000 1.104 236 V CA -0.188 62.107 62.300 -0.009 0.000 0.954 236 V CB 2.295 34.102 31.823 -0.027 0.000 1.022 236 V HN 0.868 nan 8.190 nan 0.000 0.427 237 T N 2.778 117.335 114.554 0.004 0.000 2.863 237 T HA 0.836 5.186 4.350 -0.000 0.000 0.285 237 T C -1.059 173.647 174.700 0.010 0.000 1.009 237 T CA -0.685 61.421 62.100 0.011 0.000 0.989 237 T CB 1.620 70.496 68.868 0.013 0.000 1.004 237 T HN 0.788 nan 8.240 nan 0.000 0.455 238 V N 2.584 122.510 119.914 0.019 0.000 2.638 238 V HA 0.688 4.808 4.120 -0.000 0.000 0.306 238 V C -0.182 175.923 176.094 0.020 0.000 1.052 238 V CA -0.956 61.340 62.300 -0.007 0.000 0.885 238 V CB 1.852 33.686 31.823 0.019 0.000 0.999 238 V HN 1.034 nan 8.190 nan 0.000 0.424 239 R N 3.270 123.732 120.500 -0.065 0.000 2.561 239 R HA 0.713 5.053 4.340 -0.000 0.000 0.297 239 R C -1.893 174.342 176.300 -0.109 0.000 0.969 239 R CA -0.422 55.683 56.100 0.009 0.000 0.879 239 R CB 1.470 31.785 30.300 0.025 0.000 1.178 239 R HN 0.522 nan 8.270 nan 0.000 0.445 240 F N 1.396 121.385 119.950 0.065 0.000 2.507 240 F HA 0.387 4.914 4.527 -0.000 0.000 0.327 240 F C -0.093 175.756 175.800 0.082 0.000 1.068 240 F CA -0.694 57.359 58.000 0.089 0.000 0.965 240 F CB 2.102 41.160 39.000 0.097 0.000 1.192 240 F HN 0.452 nan 8.300 nan 0.000 0.476 241 E N 1.391 121.769 120.200 0.297 0.000 2.255 241 E HA 0.285 4.635 4.350 -0.000 0.000 0.256 241 E C -0.993 175.733 176.600 0.211 0.000 0.887 241 E CA -0.463 56.054 56.400 0.195 0.000 0.782 241 E CB 0.828 30.610 29.700 0.136 0.000 1.214 241 E HN 0.562 nan 8.360 nan 0.000 0.417 242 Q N 3.072 122.968 119.800 0.160 0.000 2.453 242 Q HA -0.294 4.046 4.340 -0.000 0.000 0.294 242 Q C 0.707 176.830 176.000 0.206 0.000 1.295 242 Q CA 0.937 56.822 55.803 0.137 0.000 0.853 242 Q CB -1.703 27.092 28.738 0.094 0.000 1.193 242 Q HN 1.171 nan 8.270 nan 0.000 0.461 243 G N -0.742 108.223 108.800 0.276 0.000 2.199 243 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 243 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 243 G C -0.138 175.063 174.900 0.501 0.000 0.982 243 G CA 0.377 45.700 45.100 0.371 0.000 0.632 243 G HN 0.604 nan 8.290 nan 0.000 0.529 244 H N 1.692 120.978 119.070 0.360 0.000 2.467 244 H HA 0.457 5.013 4.556 -0.000 0.000 0.326 244 H C -2.569 172.860 175.328 0.167 0.000 1.094 244 H CA -1.502 54.701 56.048 0.259 0.000 1.253 244 H CB 2.117 31.960 29.762 0.135 0.000 1.439 244 H HN 0.084 nan 8.280 nan 0.000 0.479 245 P HA -0.026 nan 4.420 nan 0.000 0.281 245 P C 0.644 177.847 177.300 -0.162 0.000 1.286 245 P CA 0.004 62.760 63.100 -0.573 0.000 0.772 245 P CB 0.794 32.127 31.700 -0.612 0.000 0.862 246 V N 0.690 120.569 119.914 -0.059 0.000 3.604 246 V HA 0.732 4.852 4.120 -0.000 0.000 0.277 246 V C 0.389 176.583 176.094 0.167 0.000 1.399 246 V CA 0.156 62.532 62.300 0.126 0.000 1.034 246 V CB -0.279 31.621 31.823 0.128 0.000 0.824 246 V HN 0.481 nan 8.190 nan 0.000 0.439 247 A N 0.613 123.494 122.820 0.102 0.000 2.566 247 A HA 0.831 5.151 4.320 -0.000 0.000 0.297 247 A C -1.440 176.217 177.584 0.122 0.000 1.059 247 A CA -0.453 51.664 52.037 0.134 0.000 0.691 247 A CB 1.614 20.622 19.000 0.013 0.000 1.282 247 A HN 0.313 nan 8.150 nan 0.000 0.401 248 L N 2.232 123.578 121.223 0.206 0.000 2.376 248 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 248 L C -0.177 176.741 176.870 0.080 0.000 0.987 248 L CA -0.880 54.047 54.840 0.145 0.000 0.828 248 L CB 1.617 43.817 42.059 0.235 0.000 1.249 248 L HN 0.804 nan 8.230 nan 0.000 0.409 249 N N 2.931 121.653 118.700 0.036 0.000 2.740 249 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 249 N C 0.996 176.500 175.510 -0.010 0.000 1.062 249 N CA 1.309 54.369 53.050 0.016 0.000 0.704 249 N CB -0.840 37.663 38.487 0.027 0.000 0.968 249 N HN 1.143 nan 8.380 nan 0.000 0.547 250 G N -1.542 107.246 108.800 -0.019 0.000 2.234 250 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 250 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 250 G C 0.065 174.905 174.900 -0.101 0.000 0.987 250 G CA 0.922 45.995 45.100 -0.045 0.000 0.625 250 G HN 0.542 nan 8.290 nan 0.000 0.532 251 K N 1.621 121.929 120.400 -0.153 0.000 2.205 251 K HA 0.542 4.862 4.320 -0.000 0.000 0.279 251 K C 0.774 177.014 176.600 -0.600 0.000 1.027 251 K CA 0.241 56.321 56.287 -0.345 0.000 0.932 251 K CB 1.229 33.494 32.500 -0.392 0.000 1.032 251 K HN 0.374 nan 8.250 nan 0.000 0.466 252 T N -1.064 113.114 114.554 -0.626 0.000 2.922 252 T HA 0.670 5.020 4.350 -0.000 0.000 0.281 252 T C -0.373 173.743 174.700 -0.974 0.000 1.005 252 T CA -0.716 61.047 62.100 -0.563 0.000 0.982 252 T CB 0.460 69.211 68.868 -0.195 0.000 1.158 252 T HN 0.329 nan 8.240 nan 0.000 0.566 253 F N -0.920 119.030 119.950 0.001 0.000 2.626 253 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 253 F C 1.573 177.379 175.800 0.010 0.000 1.088 253 F CA -1.007 56.996 58.000 0.005 0.000 0.949 253 F CB 1.868 40.872 39.000 0.005 0.000 1.322 253 F HN 0.706 nan 8.300 nan 0.000 0.461 254 S N -0.948 114.868 115.700 0.192 0.000 2.428 254 S HA 0.052 4.522 4.470 -0.000 0.000 0.230 254 S C -0.107 174.559 174.600 0.110 0.000 1.014 254 S CA 1.260 59.526 58.200 0.111 0.000 0.957 254 S CB -0.692 62.555 63.200 0.079 0.000 0.784 254 S HN 0.758 nan 8.310 nan 0.000 0.499 255 D N -1.341 119.141 120.400 0.137 0.000 2.665 255 D HA 0.335 4.975 4.640 -0.000 0.000 0.287 255 D C -0.603 175.743 176.300 0.077 0.000 1.266 255 D CA -0.711 53.346 54.000 0.095 0.000 0.830 255 D CB 0.039 40.875 40.800 0.060 0.000 1.356 255 D HN -0.227 nan 8.370 nan 0.000 0.437 256 D N -0.334 120.104 120.400 0.064 0.000 2.178 256 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 256 D C 2.034 178.289 176.300 -0.075 0.000 0.974 256 D CA 0.756 54.761 54.000 0.008 0.000 0.841 256 D CB 0.092 40.935 40.800 0.071 0.000 0.953 256 D HN 0.234 nan 8.370 nan 0.000 0.478 257 V N 1.664 121.558 119.914 -0.034 0.000 2.332 257 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 257 V C 2.407 178.450 176.094 -0.085 0.000 1.055 257 V CA 1.532 63.805 62.300 -0.045 0.000 1.038 257 V CB -0.279 31.539 31.823 -0.009 0.000 0.651 257 V HN 0.127 nan 8.190 nan 0.000 0.450 258 E N -0.597 119.563 120.200 -0.066 0.000 2.077 258 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 258 E C 2.129 178.497 176.600 -0.387 0.000 0.989 258 E CA 1.201 57.559 56.400 -0.070 0.000 0.800 258 E CB -0.485 29.283 29.700 0.115 0.000 0.746 258 E HN 0.460 nan 8.360 nan 0.000 0.452 259 M N 0.335 119.507 119.600 -0.714 0.000 2.080 259 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 259 M C 2.247 178.138 176.300 -0.681 0.000 1.068 259 M CA 1.478 55.945 55.300 -1.389 0.000 1.109 259 M CB -0.419 31.639 32.600 -0.905 0.000 1.342 259 M HN 0.119 nan 8.290 nan 0.000 0.405 260 M N 0.774 120.149 119.600 -0.375 0.000 2.117 260 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 260 M C 1.657 177.850 176.300 -0.178 0.000 1.065 260 M CA 1.470 56.630 55.300 -0.234 0.000 1.114 260 M CB -0.706 31.804 32.600 -0.151 0.000 1.361 260 M HN 0.270 nan 8.290 nan 0.000 0.408 261 L N 0.048 121.180 121.223 -0.151 0.000 2.079 261 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 261 L C 2.427 179.254 176.870 -0.070 0.000 1.081 261 L CA 1.974 56.767 54.840 -0.077 0.000 0.752 261 L CB -1.722 40.315 42.059 -0.037 0.000 0.896 261 L HN 0.427 nan 8.230 nan 0.000 0.433 262 E N -0.262 119.866 120.200 -0.119 0.000 2.107 262 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 262 E C 2.199 178.768 176.600 -0.053 0.000 0.982 262 E CA 1.256 57.633 56.400 -0.038 0.000 0.809 262 E CB -0.094 29.639 29.700 0.057 0.000 0.756 262 E HN 0.329 nan 8.360 nan 0.000 0.459 263 A N 0.848 123.590 122.820 -0.130 0.000 1.908 263 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 263 A C 2.037 179.580 177.584 -0.068 0.000 1.181 263 A CA 1.838 53.813 52.037 -0.104 0.000 0.627 263 A CB -0.844 18.064 19.000 -0.154 0.000 0.818 263 A HN 0.287 nan 8.150 nan 0.000 0.445 264 N N -0.152 118.507 118.700 -0.068 0.000 2.104 264 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 264 N C 1.842 177.351 175.510 -0.003 0.000 1.024 264 N CA 1.501 54.529 53.050 -0.036 0.000 0.853 264 N CB -0.432 38.038 38.487 -0.028 0.000 1.008 264 N HN 0.547 nan 8.380 nan 0.000 0.424 265 R N 0.376 120.878 120.500 0.004 0.000 2.073 265 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 265 R C 2.291 178.613 176.300 0.036 0.000 1.134 265 R CA 0.906 57.019 56.100 0.021 0.000 0.952 265 R CB -0.456 29.860 30.300 0.027 0.000 0.850 265 R HN 0.266 nan 8.270 nan 0.000 0.433 266 I N 0.184 120.779 120.570 0.043 0.000 2.127 266 I HA -0.203 3.966 4.170 -0.000 0.000 0.241 266 I C 2.607 178.803 176.117 0.132 0.000 1.075 266 I CA 1.694 63.042 61.300 0.081 0.000 1.334 266 I CB -0.761 37.269 38.000 0.050 0.000 1.040 266 I HN 0.311 nan 8.210 nan 0.000 0.405 267 G N 0.234 109.072 108.800 0.063 0.000 2.422 267 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 267 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 267 G C 1.717 176.675 174.900 0.097 0.000 1.140 267 G CA 0.738 45.878 45.100 0.067 0.000 0.775 267 G HN 0.513 nan 8.290 nan 0.000 0.545 268 G N 0.690 109.528 108.800 0.062 0.000 2.442 268 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 268 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 268 G C 1.844 176.757 174.900 0.022 0.000 1.141 268 G CA 0.547 45.679 45.100 0.054 0.000 0.763 268 G HN 0.443 nan 8.290 nan 0.000 0.554 269 R N -0.555 119.927 120.500 -0.029 0.000 2.293 269 R HA -0.005 4.334 4.340 -0.000 0.000 0.219 269 R C 1.529 177.574 176.300 -0.426 0.000 1.091 269 R CA 0.959 56.933 56.100 -0.210 0.000 1.004 269 R CB -0.133 29.998 30.300 -0.282 0.000 0.865 269 R HN 0.507 nan 8.270 nan 0.000 0.469 270 H N -2.090 116.996 119.070 0.027 0.000 3.058 270 H HA 0.176 4.732 4.556 -0.000 0.000 0.258 270 H C 1.195 176.534 175.328 0.019 0.000 1.015 270 H CA 0.770 56.831 56.048 0.022 0.000 1.210 270 H CB 1.498 31.257 29.762 -0.005 0.000 1.481 270 H HN 0.365 nan 8.280 nan 0.000 0.492 271 G N 1.837 110.721 108.800 0.140 0.000 2.136 271 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 271 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 271 G C 0.087 174.949 174.900 -0.063 0.000 0.989 271 G CA 0.274 45.485 45.100 0.184 0.000 0.682 271 G HN 0.256 nan 8.290 nan 0.000 0.522 272 L N 0.413 121.630 121.223 -0.010 0.000 2.490 272 L HA 0.505 4.844 4.340 -0.000 0.000 0.274 272 L C 1.672 178.550 176.870 0.014 0.000 1.201 272 L CA 2.169 56.988 54.840 -0.034 0.000 0.869 272 L CB 0.698 42.742 42.059 -0.025 0.000 1.123 272 L HN 1.588 nan 8.230 nan 0.000 0.484 273 G N 3.258 112.089 108.800 0.051 0.000 2.199 273 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 273 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 273 G C 0.516 175.555 174.900 0.232 0.000 0.982 273 G CA 0.259 45.456 45.100 0.161 0.000 0.632 273 G HN 0.561 nan 8.290 nan 0.000 0.529 274 M N 1.703 121.428 119.600 0.208 0.000 2.239 274 M HA 0.450 4.930 4.480 -0.000 0.000 0.348 274 M C 0.839 177.289 176.300 0.250 0.000 1.239 274 M CA 1.018 56.496 55.300 0.296 0.000 1.114 274 M CB 0.976 33.868 32.600 0.487 0.000 1.641 274 M HN 0.683 nan 8.290 nan 0.000 0.453 275 S N 1.378 117.211 115.700 0.222 0.000 2.638 275 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 275 S C -1.580 173.050 174.600 0.050 0.000 1.157 275 S CA -1.096 57.193 58.200 0.148 0.000 0.826 275 S CB 2.418 65.710 63.200 0.154 0.000 1.139 275 S HN 0.671 nan 8.310 nan 0.000 0.474 276 D N 0.952 121.350 120.400 -0.004 0.000 2.481 276 D HA 0.374 5.014 4.640 -0.000 0.000 0.246 276 D C -1.179 175.081 176.300 -0.068 0.000 1.109 276 D CA -0.193 53.745 54.000 -0.104 0.000 0.845 276 D CB 1.421 42.157 40.800 -0.106 0.000 1.160 276 D HN 0.486 nan 8.370 nan 0.000 0.534 277 Q N 2.901 122.646 119.800 -0.091 0.000 2.375 277 Q HA 0.491 4.831 4.340 -0.000 0.000 0.271 277 Q C -0.218 175.741 176.000 -0.068 0.000 1.074 277 Q CA -0.800 54.985 55.803 -0.030 0.000 0.808 277 Q CB 2.825 31.613 28.738 0.083 0.000 1.327 277 Q HN 0.532 nan 8.270 nan 0.000 0.441 278 I N 2.064 122.596 120.570 -0.063 0.000 2.354 278 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 278 I C 0.303 176.379 176.117 -0.068 0.000 0.989 278 I CA -0.374 60.886 61.300 -0.066 0.000 1.188 278 I CB 1.329 39.292 38.000 -0.061 0.000 1.342 278 I HN 0.613 nan 8.210 nan 0.000 0.457 279 E N 4.890 125.053 120.200 -0.061 0.000 2.416 279 E HA 0.440 4.790 4.350 -0.000 0.000 0.273 279 E C -1.522 175.044 176.600 -0.056 0.000 0.935 279 E CA -1.082 55.263 56.400 -0.092 0.000 0.784 279 E CB 1.606 31.231 29.700 -0.125 0.000 1.301 279 E HN 0.448 nan 8.360 nan 0.000 0.454 280 N N 0.687 119.338 118.700 -0.081 0.000 2.455 280 N HA 0.248 4.988 4.740 -0.000 0.000 0.280 280 N C -0.582 174.963 175.510 0.058 0.000 1.055 280 N CA -0.479 52.560 53.050 -0.019 0.000 0.961 280 N CB 1.156 39.630 38.487 -0.023 0.000 1.121 280 N HN 0.253 nan 8.380 nan 0.000 0.476 281 R N 1.353 121.930 120.500 0.128 0.000 2.652 281 R HA 0.288 4.628 4.340 -0.000 0.000 0.272 281 R C 1.146 177.594 176.300 0.247 0.000 1.162 281 R CA -0.545 55.706 56.100 0.252 0.000 1.199 281 R CB 0.590 30.966 30.300 0.127 0.000 1.166 281 R HN 0.535 nan 8.270 nan 0.000 0.597 282 I N 0.833 121.548 120.570 0.242 0.000 2.286 282 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 282 I C 1.518 177.683 176.117 0.081 0.000 1.115 282 I CA 1.261 62.654 61.300 0.154 0.000 1.392 282 I CB -0.210 37.830 38.000 0.066 0.000 1.065 282 I HN 0.500 nan 8.210 nan 0.000 0.418 283 I N -1.123 119.482 120.570 0.059 0.000 4.019 283 I HA 0.272 4.442 4.170 -0.000 0.000 0.257 283 I C 0.607 176.742 176.117 0.030 0.000 1.421 283 I CA -0.870 60.450 61.300 0.032 0.000 0.967 283 I CB 0.076 38.085 38.000 0.015 0.000 1.591 283 I HN 0.010 nan 8.210 nan 0.000 0.671 284 E N 1.388 121.598 120.200 0.018 0.000 2.390 284 E HA 0.508 4.858 4.350 -0.000 0.000 0.261 284 E C -0.015 176.589 176.600 0.007 0.000 1.076 284 E CA -0.181 56.226 56.400 0.012 0.000 0.905 284 E CB 0.786 30.490 29.700 0.007 0.000 0.984 284 E HN 1.169 nan 8.360 nan 0.000 0.427 285 A N 1.146 123.968 122.820 0.003 0.000 6.255 285 A HA -0.086 4.234 4.320 -0.000 0.000 0.294 285 A C -0.956 176.627 177.584 -0.001 0.000 2.225 285 A CA 0.235 52.268 52.037 -0.006 0.000 0.644 285 A CB -0.866 18.124 19.000 -0.017 0.000 1.463 285 A HN 0.672 nan 8.150 nan 0.000 0.376 286 K N -0.216 120.175 120.400 -0.014 0.000 2.385 286 K HA 0.773 5.093 4.320 -0.000 0.000 0.248 286 K C -0.218 176.365 176.600 -0.028 0.000 0.955 286 K CA 0.020 56.297 56.287 -0.016 0.000 0.816 286 K CB 2.190 34.673 32.500 -0.029 0.000 1.250 286 K HN 1.378 nan 8.250 nan 0.000 0.434 287 S N 0.830 116.517 115.700 -0.021 0.000 2.671 287 S HA 0.581 5.051 4.470 -0.000 0.000 0.299 287 S C -0.983 173.582 174.600 -0.059 0.000 1.116 287 S CA -0.998 57.177 58.200 -0.042 0.000 0.912 287 S CB 2.244 65.434 63.200 -0.018 0.000 1.130 287 S HN 0.494 nan 8.310 nan 0.000 0.501 288 R N 0.274 120.717 120.500 -0.095 0.000 2.561 288 R HA 0.713 5.053 4.340 -0.000 0.000 0.297 288 R C -0.576 175.606 176.300 -0.198 0.000 0.969 288 R CA -0.229 55.791 56.100 -0.133 0.000 0.879 288 R CB 1.381 31.596 30.300 -0.142 0.000 1.178 288 R HN 1.112 nan 8.270 nan 0.000 0.445 289 G N 3.296 111.904 108.800 -0.319 0.000 2.660 289 G HA2 0.601 4.561 3.960 -0.000 0.000 0.294 289 G HA3 0.601 4.561 3.960 -0.000 0.000 0.294 289 G C -1.220 173.095 174.900 -0.974 0.000 1.369 289 G CA -0.554 44.157 45.100 -0.648 0.000 0.912 289 G HN 0.461 nan 8.290 nan 0.000 0.479 290 I N 0.787 120.797 120.570 -0.933 0.000 2.436 290 I HA 0.412 4.581 4.170 -0.000 0.000 0.289 290 I C -1.098 174.651 176.117 -0.612 0.000 1.010 290 I CA -0.730 60.182 61.300 -0.648 0.000 1.098 290 I CB 1.855 39.642 38.000 -0.354 0.000 1.266 290 I HN 0.445 nan 8.210 nan 0.000 0.434 291 Y N 3.810 124.114 120.300 0.007 0.000 2.524 291 Y HA 0.556 5.106 4.550 -0.000 0.000 0.344 291 Y C -0.226 175.762 175.900 0.147 0.000 1.012 291 Y CA -0.911 57.216 58.100 0.045 0.000 1.068 291 Y CB 1.808 40.307 38.460 0.065 0.000 1.249 291 Y HN 0.424 nan 8.280 nan 0.000 0.468 292 E N 1.004 121.395 120.200 0.317 0.000 2.266 292 E HA 0.782 5.132 4.350 -0.000 0.000 0.268 292 E C -1.235 175.483 176.600 0.195 0.000 0.879 292 E CA -1.118 55.436 56.400 0.256 0.000 0.762 292 E CB 2.163 32.006 29.700 0.239 0.000 1.199 292 E HN 0.680 nan 8.360 nan 0.000 0.422 293 A N 3.589 126.484 122.820 0.125 0.000 3.134 293 A HA 0.199 4.519 4.320 -0.000 0.000 0.237 293 A C -2.241 175.260 177.584 -0.138 0.000 1.233 293 A CA -0.677 51.349 52.037 -0.019 0.000 1.112 293 A CB 0.179 19.168 19.000 -0.018 0.000 1.365 293 A HN 0.417 nan 8.150 nan 0.000 0.796 294 P HA -0.156 nan 4.420 nan 0.000 0.215 294 P C 1.684 178.900 177.300 -0.139 0.000 1.157 294 P CA 2.253 65.313 63.100 -0.067 0.000 0.868 294 P CB 0.081 31.784 31.700 0.006 0.000 0.788 295 G N -0.323 108.390 108.800 -0.145 0.000 2.394 295 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 295 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 295 G C 1.638 176.391 174.900 -0.244 0.000 1.165 295 G CA 0.680 45.683 45.100 -0.163 0.000 0.784 295 G HN 0.066 nan 8.290 nan 0.000 0.535 296 M N 1.298 120.682 119.600 -0.359 0.000 2.108 296 M HA -0.013 4.467 4.480 -0.000 0.000 0.261 296 M C 3.023 178.850 176.300 -0.788 0.000 1.066 296 M CA 1.453 56.421 55.300 -0.554 0.000 1.107 296 M CB -1.169 30.986 32.600 -0.742 0.000 1.356 296 M HN 0.324 nan 8.290 nan 0.000 0.406 297 A N 0.235 122.511 122.820 -0.906 0.000 1.902 297 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 297 A C 2.220 179.676 177.584 -0.215 0.000 1.181 297 A CA 1.512 53.173 52.037 -0.626 0.000 0.623 297 A CB -0.949 17.867 19.000 -0.308 0.000 0.818 297 A HN 0.432 nan 8.150 nan 0.000 0.443 298 L N -0.145 120.959 121.223 -0.198 0.000 2.017 298 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 298 L C 2.282 179.126 176.870 -0.044 0.000 1.073 298 L CA 1.773 56.533 54.840 -0.134 0.000 0.745 298 L CB -0.491 41.497 42.059 -0.118 0.000 0.894 298 L HN 0.404 nan 8.230 nan 0.000 0.432 299 L N -1.162 120.047 121.223 -0.022 0.000 2.083 299 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 299 L C 2.650 179.690 176.870 0.282 0.000 1.083 299 L CA 1.485 56.414 54.840 0.148 0.000 0.752 299 L CB -0.883 41.225 42.059 0.081 0.000 0.899 299 L HN 0.469 nan 8.230 nan 0.000 0.433 300 H N 0.457 119.561 119.070 0.058 0.000 2.353 300 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 300 H C 2.141 177.590 175.328 0.201 0.000 1.090 300 H CA 1.794 57.946 56.048 0.173 0.000 1.327 300 H CB -0.026 29.841 29.762 0.175 0.000 1.383 300 H HN 0.194 nan 8.280 nan 0.000 0.508 301 I N 0.081 120.666 120.570 0.026 0.000 2.202 301 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 301 I C 2.729 178.827 176.117 -0.031 0.000 1.091 301 I CA 1.071 62.327 61.300 -0.073 0.000 1.368 301 I CB -0.471 37.414 38.000 -0.191 0.000 1.058 301 I HN 0.446 nan 8.210 nan 0.000 0.410 302 A N 0.015 122.867 122.820 0.053 0.000 1.873 302 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 302 A C 2.300 179.904 177.584 0.032 0.000 1.186 302 A CA 1.467 53.575 52.037 0.117 0.000 0.616 302 A CB -1.089 18.090 19.000 0.298 0.000 0.823 302 A HN 0.495 nan 8.150 nan 0.000 0.442 303 Y N 0.882 121.093 120.300 -0.149 0.000 2.128 303 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 303 Y C 2.342 178.035 175.900 -0.343 0.000 1.154 303 Y CA 2.414 60.209 58.100 -0.508 0.000 1.149 303 Y CB -0.197 38.042 38.460 -0.369 0.000 0.976 303 Y HN 0.461 nan 8.280 nan 0.000 0.505 304 E N -0.643 119.489 120.200 -0.113 0.000 2.150 304 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 304 E C 2.199 178.690 176.600 -0.182 0.000 0.985 304 E CA 0.887 57.173 56.400 -0.191 0.000 0.814 304 E CB -0.149 29.487 29.700 -0.106 0.000 0.752 304 E HN 0.244 nan 8.360 nan 0.000 0.466 305 R N 1.500 121.922 120.500 -0.129 0.000 2.073 305 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 305 R C 2.095 178.305 176.300 -0.150 0.000 1.134 305 R CA 1.248 57.291 56.100 -0.095 0.000 0.952 305 R CB -0.676 29.597 30.300 -0.045 0.000 0.850 305 R HN 0.139 nan 8.270 nan 0.000 0.433 306 L N 0.177 121.271 121.223 -0.215 0.000 2.017 306 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 306 L C 2.323 179.016 176.870 -0.295 0.000 1.073 306 L CA 1.162 55.852 54.840 -0.250 0.000 0.745 306 L CB -0.698 41.166 42.059 -0.324 0.000 0.894 306 L HN 0.259 nan 8.230 nan 0.000 0.432 307 L N 0.156 121.125 121.223 -0.423 0.000 2.043 307 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 307 L C 2.694 179.455 176.870 -0.181 0.000 1.075 307 L CA 2.646 57.267 54.840 -0.364 0.000 0.752 307 L CB -0.972 40.751 42.059 -0.561 0.000 0.891 307 L HN 0.478 nan 8.230 nan 0.000 0.432 308 T N -3.910 110.555 114.554 -0.147 0.000 2.929 308 T HA -0.030 4.320 4.350 -0.000 0.000 0.271 308 T C 1.731 176.401 174.700 -0.049 0.000 1.085 308 T CA 0.870 62.932 62.100 -0.063 0.000 1.125 308 T CB -1.019 67.826 68.868 -0.039 0.000 0.874 308 T HN 0.453 nan 8.240 nan 0.000 0.494 309 G N 0.049 108.800 108.800 -0.080 0.000 2.887 309 G HA2 0.350 4.310 3.960 -0.000 0.000 0.211 309 G HA3 0.350 4.310 3.960 -0.000 0.000 0.211 309 G C 1.269 176.147 174.900 -0.037 0.000 1.152 309 G CA -0.060 45.018 45.100 -0.036 0.000 0.769 309 G HN 0.565 nan 8.290 nan 0.000 0.541 310 I N -0.888 119.611 120.570 -0.118 0.000 3.445 310 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 310 I C 0.679 176.631 176.117 -0.276 0.000 1.198 310 I CA 0.001 61.169 61.300 -0.219 0.000 1.417 310 I CB 0.242 38.028 38.000 -0.356 0.000 1.205 310 I HN -0.006 nan 8.210 nan 0.000 0.448 311 H N 1.685 120.718 119.070 -0.062 0.000 2.544 311 H HA 0.289 4.845 4.556 -0.000 0.000 0.342 311 H C -0.486 174.835 175.328 -0.011 0.000 1.185 311 H CA -0.611 55.415 56.048 -0.036 0.000 1.264 311 H CB 1.057 30.782 29.762 -0.062 0.000 1.607 311 H HN 0.127 nan 8.280 nan 0.000 0.550 312 N N -0.036 118.761 118.700 0.163 0.000 2.379 312 N HA -0.068 4.672 4.740 -0.000 0.000 0.260 312 N C 0.978 176.533 175.510 0.074 0.000 1.254 312 N CA -0.399 52.705 53.050 0.090 0.000 0.958 312 N CB 0.838 39.365 38.487 0.068 0.000 1.208 312 N HN 0.491 nan 8.380 nan 0.000 0.532 313 E N -0.380 119.853 120.200 0.056 0.000 2.070 313 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 313 E C 0.647 177.273 176.600 0.044 0.000 1.004 313 E CA 1.704 58.135 56.400 0.052 0.000 0.805 313 E CB -0.445 29.279 29.700 0.040 0.000 0.744 313 E HN 0.630 nan 8.360 nan 0.000 0.451 314 D N -0.987 119.428 120.400 0.025 0.000 2.144 314 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 314 D C 1.817 178.110 176.300 -0.011 0.000 0.984 314 D CA 1.670 55.673 54.000 0.005 0.000 0.834 314 D CB -0.489 40.308 40.800 -0.005 0.000 0.955 314 D HN 0.239 nan 8.370 nan 0.000 0.465 315 T N 0.765 115.315 114.554 -0.006 0.000 2.812 315 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 315 T C 2.224 176.901 174.700 -0.038 0.000 1.042 315 T CA 0.376 62.445 62.100 -0.051 0.000 1.140 315 T CB -0.088 68.735 68.868 -0.075 0.000 0.870 315 T HN 0.144 nan 8.240 nan 0.000 0.445 316 I N 1.092 121.674 120.570 0.021 0.000 2.226 316 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 316 I C 2.614 178.835 176.117 0.173 0.000 1.100 316 I CA 1.407 62.752 61.300 0.075 0.000 1.374 316 I CB -0.372 37.696 38.000 0.114 0.000 1.057 316 I HN 0.340 nan 8.210 nan 0.000 0.413 317 E N 0.309 120.587 120.200 0.131 0.000 2.110 317 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 317 E C 2.206 178.805 176.600 -0.001 0.000 0.988 317 E CA 1.018 57.492 56.400 0.125 0.000 0.804 317 E CB -0.100 29.631 29.700 0.052 0.000 0.745 317 E HN 0.561 nan 8.360 nan 0.000 0.458 318 Q N -0.278 119.443 119.800 -0.132 0.000 2.119 318 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 318 Q C 1.989 177.761 176.000 -0.379 0.000 0.972 318 Q CA 1.247 56.768 55.803 -0.472 0.000 0.847 318 Q CB -0.168 28.282 28.738 -0.480 0.000 0.903 318 Q HN 0.377 nan 8.270 nan 0.000 0.433 319 Y N 0.506 120.667 120.300 -0.232 0.000 2.145 319 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 319 Y C 1.823 177.640 175.900 -0.138 0.000 1.145 319 Y CA 2.178 60.179 58.100 -0.164 0.000 1.148 319 Y CB -0.400 37.945 38.460 -0.192 0.000 0.981 319 Y HN 0.180 nan 8.280 nan 0.000 0.507 320 H N -0.492 118.516 119.070 -0.104 0.000 2.293 320 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 320 H C 2.368 177.615 175.328 -0.135 0.000 1.082 320 H CA 1.683 57.641 56.048 -0.150 0.000 1.308 320 H CB -0.387 29.389 29.762 0.023 0.000 1.375 320 H HN 0.471 nan 8.280 nan 0.000 0.495 321 A N 0.384 123.221 122.820 0.028 0.000 1.873 321 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 321 A C 1.853 179.498 177.584 0.101 0.000 1.186 321 A CA 1.763 53.825 52.037 0.042 0.000 0.616 321 A CB -0.820 18.201 19.000 0.035 0.000 0.823 321 A HN 0.584 nan 8.150 nan 0.000 0.442 322 H N -1.239 117.798 119.070 -0.055 0.000 2.389 322 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 322 H C 2.408 177.664 175.328 -0.121 0.000 1.081 322 H CA 0.253 56.259 56.048 -0.070 0.000 1.345 322 H CB -0.026 29.707 29.762 -0.048 0.000 1.393 322 H HN 0.549 nan 8.280 nan 0.000 0.520 323 G N 0.889 109.629 108.800 -0.100 0.000 2.421 323 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 323 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 323 G C 1.707 176.519 174.900 -0.148 0.000 1.171 323 G CA 0.291 45.248 45.100 -0.237 0.000 0.775 323 G HN 0.285 nan 8.290 nan 0.000 0.543 324 R N -0.046 120.408 120.500 -0.076 0.000 2.081 324 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 324 R C 2.890 179.178 176.300 -0.020 0.000 1.131 324 R CA 1.666 57.760 56.100 -0.009 0.000 0.960 324 R CB -0.279 30.041 30.300 0.033 0.000 0.856 324 R HN 0.465 nan 8.270 nan 0.000 0.436 325 Q N 0.165 119.954 119.800 -0.017 0.000 2.084 325 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 325 Q C 2.078 178.040 176.000 -0.063 0.000 0.978 325 Q CA 1.145 56.927 55.803 -0.036 0.000 0.844 325 Q CB -0.154 28.573 28.738 -0.018 0.000 0.898 325 Q HN 0.162 nan 8.270 nan 0.000 0.426 326 L N 0.526 121.720 121.223 -0.049 0.000 2.083 326 L HA -0.045 4.294 4.340 -0.000 0.000 0.209 326 L C 2.078 178.936 176.870 -0.020 0.000 1.083 326 L CA 2.165 56.996 54.840 -0.013 0.000 0.752 326 L CB -1.036 41.026 42.059 0.005 0.000 0.899 326 L HN 0.207 nan 8.230 nan 0.000 0.433 327 G N -0.901 107.836 108.800 -0.104 0.000 2.442 327 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 327 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 327 G C 1.836 176.522 174.900 -0.357 0.000 1.141 327 G CA 0.848 45.857 45.100 -0.152 0.000 0.763 327 G HN 0.427 nan 8.290 nan 0.000 0.554 328 R N -0.207 120.005 120.500 -0.479 0.000 2.075 328 R HA 0.125 4.464 4.340 -0.000 0.000 0.232 328 R C 2.526 178.684 176.300 -0.236 0.000 1.126 328 R CA 0.804 56.509 56.100 -0.658 0.000 0.963 328 R CB -0.304 29.769 30.300 -0.378 0.000 0.858 328 R HN 0.389 nan 8.270 nan 0.000 0.435 329 L N 0.661 121.818 121.223 -0.109 0.000 2.056 329 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 329 L C 2.414 179.306 176.870 0.037 0.000 1.078 329 L CA 0.582 55.412 54.840 -0.017 0.000 0.749 329 L CB -0.515 41.547 42.059 0.006 0.000 0.901 329 L HN 0.264 nan 8.230 nan 0.000 0.433 330 L N -0.716 120.544 121.223 0.061 0.000 1.989 330 L HA -0.287 4.053 4.340 -0.000 0.000 0.211 330 L C 2.496 179.346 176.870 -0.034 0.000 1.071 330 L CA 1.888 56.735 54.840 0.011 0.000 0.749 330 L CB -0.916 41.004 42.059 -0.232 0.000 0.890 330 L HN 0.187 nan 8.230 nan 0.000 0.431 331 Y N 0.421 120.627 120.300 -0.156 0.000 2.207 331 Y HA -0.285 4.265 4.550 0.000 0.000 0.287 331 Y C 2.348 178.221 175.900 -0.045 0.000 1.156 331 Y CA 2.101 60.157 58.100 -0.072 0.000 1.182 331 Y CB -0.159 38.285 38.460 -0.026 0.000 0.979 331 Y HN 0.441 nan 8.280 nan 0.000 0.521 332 Q N -0.389 119.459 119.800 0.080 0.000 2.444 332 Q HA 0.142 4.482 4.340 -0.000 0.000 0.206 332 Q C 1.253 177.206 176.000 -0.078 0.000 0.948 332 Q CA 0.509 56.322 55.803 0.016 0.000 0.946 332 Q CB 0.157 28.917 28.738 0.036 0.000 1.027 332 Q HN 0.653 nan 8.270 nan 0.000 0.513 333 G N 1.625 110.370 108.800 -0.092 0.000 2.160 333 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 333 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 333 G C 0.327 175.039 174.900 -0.312 0.000 1.022 333 G CA 0.041 45.004 45.100 -0.228 0.000 0.741 333 G HN 0.355 nan 8.290 nan 0.000 0.508 334 R N -0.891 119.571 120.500 -0.064 0.000 2.652 334 R HA 0.216 4.556 4.340 -0.000 0.000 0.372 334 R C 1.555 177.903 176.300 0.079 0.000 1.104 334 R CA -0.430 55.657 56.100 -0.022 0.000 1.072 334 R CB -0.056 30.233 30.300 -0.019 0.000 1.367 334 R HN 0.578 nan 8.270 nan 0.000 0.577 335 W N 0.372 121.580 121.300 -0.154 0.000 2.341 335 W HA -0.179 4.481 4.660 -0.000 0.000 0.283 335 W C -0.216 176.053 176.519 -0.416 0.000 1.215 335 W CA 1.244 58.377 57.345 -0.354 0.000 1.211 335 W CB 0.098 29.222 29.460 -0.561 0.000 1.131 335 W HN 0.153 nan 8.180 nan 0.000 0.552 336 F N 0.217 120.272 119.950 0.175 0.000 2.654 336 F HA 0.141 4.668 4.527 -0.000 0.000 0.303 336 F C 0.187 175.977 175.800 -0.017 0.000 1.099 336 F CA -0.881 57.122 58.000 0.004 0.000 1.270 336 F CB -0.281 38.771 39.000 0.088 0.000 1.024 336 F HN -0.408 nan 8.300 nan 0.000 0.548 337 D N 0.075 120.530 120.400 0.092 0.000 2.357 337 D HA 0.022 4.662 4.640 -0.000 0.000 0.242 337 D C 1.510 177.811 176.300 0.001 0.000 1.153 337 D CA 0.290 54.315 54.000 0.042 0.000 0.918 337 D CB 1.147 41.954 40.800 0.012 0.000 1.181 337 D HN 0.022 nan 8.370 nan 0.000 0.435 338 S N 1.055 116.752 115.700 -0.005 0.000 2.383 338 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 338 S C 1.614 176.186 174.600 -0.047 0.000 1.030 338 S CA 1.081 59.266 58.200 -0.024 0.000 1.002 338 S CB -0.402 62.786 63.200 -0.020 0.000 0.829 338 S HN 0.637 nan 8.310 nan 0.000 0.467 339 Q N 1.922 121.693 119.800 -0.047 0.000 2.167 339 Q HA 0.104 4.444 4.340 -0.000 0.000 0.202 339 Q C 2.230 178.177 176.000 -0.088 0.000 0.970 339 Q CA 1.469 57.233 55.803 -0.065 0.000 0.855 339 Q CB -0.883 27.822 28.738 -0.054 0.000 0.911 339 Q HN 0.658 nan 8.270 nan 0.000 0.438 340 A N 1.972 124.737 122.820 -0.091 0.000 1.854 340 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 340 A C 2.418 179.875 177.584 -0.212 0.000 1.192 340 A CA 0.954 52.907 52.037 -0.141 0.000 0.611 340 A CB -0.719 18.199 19.000 -0.137 0.000 0.832 340 A HN 0.294 nan 8.150 nan 0.000 0.442 341 L N -1.145 119.968 121.223 -0.183 0.000 2.043 341 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 341 L C 2.837 179.631 176.870 -0.128 0.000 1.075 341 L CA 2.055 56.790 54.840 -0.176 0.000 0.752 341 L CB -0.542 41.460 42.059 -0.094 0.000 0.891 341 L HN 0.564 nan 8.230 nan 0.000 0.432 342 M N -0.184 119.358 119.600 -0.097 0.000 2.080 342 M HA -0.250 4.229 4.480 -0.000 0.000 0.260 342 M C 2.250 178.502 176.300 -0.080 0.000 1.068 342 M CA 1.903 57.160 55.300 -0.073 0.000 1.109 342 M CB -0.031 32.524 32.600 -0.074 0.000 1.342 342 M HN 0.170 nan 8.290 nan 0.000 0.405 343 L N -0.765 120.387 121.223 -0.118 0.000 2.056 343 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 343 L C 2.824 179.659 176.870 -0.058 0.000 1.078 343 L CA 1.144 55.918 54.840 -0.110 0.000 0.749 343 L CB -0.863 41.115 42.059 -0.135 0.000 0.901 343 L HN 0.380 nan 8.230 nan 0.000 0.433 344 R N 0.723 121.146 120.500 -0.129 0.000 2.070 344 R HA -0.240 4.100 4.340 -0.000 0.000 0.233 344 R C 1.877 178.139 176.300 -0.063 0.000 1.137 344 R CA 2.518 58.529 56.100 -0.148 0.000 0.945 344 R CB -0.514 29.559 30.300 -0.379 0.000 0.845 344 R HN 0.323 nan 8.270 nan 0.000 0.430 345 D N 0.002 120.364 120.400 -0.065 0.000 2.123 345 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 345 D C 1.983 178.322 176.300 0.064 0.000 0.992 345 D CA 2.252 56.245 54.000 -0.012 0.000 0.833 345 D CB -0.017 40.775 40.800 -0.013 0.000 0.954 345 D HN 0.373 nan 8.370 nan 0.000 0.455 346 S N -0.547 115.218 115.700 0.108 0.000 2.382 346 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 346 S C 2.211 176.984 174.600 0.289 0.000 1.027 346 S CA 0.739 59.091 58.200 0.254 0.000 0.991 346 S CB -0.668 62.646 63.200 0.190 0.000 0.823 346 S HN 0.367 nan 8.310 nan 0.000 0.469 347 L N 0.776 122.109 121.223 0.183 0.000 2.131 347 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 347 L C 3.137 180.099 176.870 0.154 0.000 1.087 347 L CA 1.146 56.100 54.840 0.190 0.000 0.767 347 L CB -0.551 41.615 42.059 0.178 0.000 0.917 347 L HN 0.377 nan 8.230 nan 0.000 0.441 348 Q N -0.148 119.711 119.800 0.097 0.000 2.050 348 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 348 Q C 2.389 178.390 176.000 0.003 0.000 0.980 348 Q CA 1.558 57.401 55.803 0.067 0.000 0.840 348 Q CB -0.063 28.696 28.738 0.035 0.000 0.898 348 Q HN 0.421 nan 8.270 nan 0.000 0.424 349 R N -0.611 119.838 120.500 -0.085 0.000 2.066 349 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 349 R C 1.737 177.717 176.300 -0.533 0.000 1.131 349 R CA 1.728 57.605 56.100 -0.373 0.000 0.955 349 R CB -0.088 29.882 30.300 -0.549 0.000 0.851 349 R HN 0.353 nan 8.270 nan 0.000 0.432 350 W N -1.396 119.932 121.300 0.047 0.000 2.872 350 W HA 0.148 4.808 4.660 -0.000 0.000 0.266 350 W C 1.608 178.133 176.519 0.010 0.000 1.276 350 W CA -0.217 57.151 57.345 0.037 0.000 1.471 350 W CB 0.205 29.674 29.460 0.015 0.000 1.071 350 W HN -0.163 nan 8.180 nan 0.000 0.619 351 V N -0.127 119.872 119.914 0.141 0.000 2.599 351 V HA 0.090 4.210 4.120 -0.000 0.000 0.237 351 V C 2.205 178.412 176.094 0.188 0.000 1.081 351 V CA 1.544 63.846 62.300 0.003 0.000 1.107 351 V CB -1.156 30.642 31.823 -0.043 0.000 0.808 351 V HN 0.007 nan 8.190 nan 0.000 0.486 352 A N 1.168 124.107 122.820 0.198 0.000 1.933 352 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 352 A C 2.478 180.156 177.584 0.157 0.000 1.175 352 A CA 2.311 54.495 52.037 0.246 0.000 0.628 352 A CB -0.831 18.331 19.000 0.271 0.000 0.814 352 A HN 0.703 nan 8.150 nan 0.000 0.444 353 S N -0.841 114.916 115.700 0.095 0.000 2.419 353 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 353 S C 1.517 176.147 174.600 0.050 0.000 1.019 353 S CA 1.502 59.729 58.200 0.045 0.000 0.982 353 S CB -0.300 62.870 63.200 -0.050 0.000 0.789 353 S HN 0.584 nan 8.310 nan 0.000 0.490 354 Q N 0.260 120.105 119.800 0.076 0.000 2.319 354 Q HA 0.350 4.690 4.340 -0.000 0.000 0.202 354 Q C 0.016 175.977 176.000 -0.066 0.000 0.896 354 Q CA -0.000 55.803 55.803 0.001 0.000 0.942 354 Q CB 0.099 28.809 28.738 -0.046 0.000 1.083 354 Q HN 0.516 nan 8.270 nan 0.000 0.510 355 I N 2.532 123.071 120.570 -0.051 0.000 2.349 355 I HA 0.092 4.262 4.170 -0.000 0.000 0.302 355 I C -0.212 175.883 176.117 -0.037 0.000 1.180 355 I CA 0.497 61.693 61.300 -0.173 0.000 1.405 355 I CB -0.736 37.029 38.000 -0.393 0.000 1.474 355 I HN -0.217 nan 8.210 nan 0.000 0.632 356 T N 3.998 118.540 114.554 -0.020 0.000 2.841 356 T HA 0.800 5.150 4.350 -0.000 0.000 0.285 356 T C 0.313 175.041 174.700 0.046 0.000 0.991 356 T CA -0.603 61.534 62.100 0.063 0.000 0.966 356 T CB 2.266 71.161 68.868 0.045 0.000 0.962 356 T HN 0.875 nan 8.240 nan 0.000 0.438 357 G N 1.979 110.844 108.800 0.108 0.000 2.343 357 G HA2 0.438 4.397 3.960 -0.000 0.000 0.289 357 G HA3 0.438 4.397 3.960 -0.000 0.000 0.289 357 G C -2.100 172.878 174.900 0.130 0.000 1.295 357 G CA -0.760 44.387 45.100 0.079 0.000 0.869 357 G HN 0.712 nan 8.290 nan 0.000 0.522 358 E N -1.200 119.054 120.200 0.090 0.000 2.314 358 E HA 0.637 4.987 4.350 -0.000 0.000 0.272 358 E C -1.439 175.204 176.600 0.072 0.000 0.884 358 E CA -0.744 55.715 56.400 0.098 0.000 0.753 358 E CB 2.630 32.367 29.700 0.061 0.000 1.213 358 E HN 0.488 nan 8.360 nan 0.000 0.432 359 V N 2.559 122.522 119.914 0.083 0.000 2.604 359 V HA 0.456 4.576 4.120 -0.000 0.000 0.305 359 V C -0.506 175.609 176.094 0.036 0.000 1.043 359 V CA -0.638 61.693 62.300 0.052 0.000 0.888 359 V CB 2.128 33.985 31.823 0.057 0.000 0.995 359 V HN 0.755 nan 8.190 nan 0.000 0.429 360 T N 6.267 120.835 114.554 0.023 0.000 2.779 360 T HA 0.752 5.101 4.350 -0.000 0.000 0.280 360 T C -0.477 174.232 174.700 0.015 0.000 0.987 360 T CA -0.291 61.818 62.100 0.015 0.000 0.966 360 T CB 0.911 69.788 68.868 0.015 0.000 0.933 360 T HN 0.362 nan 8.240 nan 0.000 0.442 361 L N 1.953 123.177 121.223 0.002 0.000 2.309 361 L HA 0.737 5.077 4.340 -0.000 0.000 0.261 361 L C -0.356 176.514 176.870 0.000 0.000 1.021 361 L CA -1.216 53.630 54.840 0.011 0.000 0.823 361 L CB 2.085 44.114 42.059 -0.050 0.000 1.366 361 L HN 0.450 nan 8.230 nan 0.000 0.423 362 E N 1.684 121.901 120.200 0.028 0.000 2.182 362 E HA 0.474 4.824 4.350 -0.000 0.000 0.258 362 E C -1.540 175.051 176.600 -0.016 0.000 0.879 362 E CA -0.261 56.139 56.400 -0.001 0.000 0.754 362 E CB 1.052 30.764 29.700 0.019 0.000 1.162 362 E HN 0.382 nan 8.360 nan 0.000 0.419 363 L N 5.180 126.307 121.223 -0.160 0.000 2.292 363 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 363 L C 1.140 177.855 176.870 -0.258 0.000 1.065 363 L CA -0.526 54.126 54.840 -0.313 0.000 0.806 363 L CB 1.246 42.829 42.059 -0.794 0.000 1.175 363 L HN 0.560 nan 8.230 nan 0.000 0.431 364 R N 2.086 122.562 120.500 -0.040 0.000 2.051 364 R HA 0.487 4.827 4.340 -0.000 0.000 0.121 364 R C -0.299 176.124 176.300 0.205 0.000 1.832 364 R CA -0.782 55.380 56.100 0.104 0.000 1.595 364 R CB 0.473 30.814 30.300 0.069 0.000 1.315 364 R HN 0.488 nan 8.270 nan 0.000 0.472 365 R N 0.415 120.993 120.500 0.130 0.000 2.460 365 R HA 0.381 4.721 4.340 -0.000 0.000 0.303 365 R C 0.237 176.512 176.300 -0.042 0.000 0.968 365 R CA 0.146 56.320 56.100 0.124 0.000 0.889 365 R CB 1.618 32.024 30.300 0.176 0.000 1.123 365 R HN 0.735 nan 8.270 nan 0.000 0.455 366 G N 2.597 111.184 108.800 -0.356 0.000 2.660 366 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.321 366 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.321 366 G C 0.277 174.987 174.900 -0.317 0.000 1.246 366 G CA 0.374 44.915 45.100 -0.930 0.000 1.000 366 G HN 0.664 nan 8.290 nan 0.000 0.550 367 N N 2.197 120.792 118.700 -0.175 0.000 2.313 367 N HA 0.161 4.901 4.740 -0.000 0.000 0.207 367 N C -0.172 175.390 175.510 0.086 0.000 1.141 367 N CA 0.652 53.733 53.050 0.053 0.000 0.830 367 N CB 0.341 38.873 38.487 0.075 0.000 1.008 367 N HN 0.579 nan 8.380 nan 0.000 0.481 368 D N 0.969 121.387 120.400 0.030 0.000 2.347 368 D HA 0.143 4.783 4.640 -0.000 0.000 0.235 368 D C -0.648 175.683 176.300 0.051 0.000 1.149 368 D CA -0.323 53.663 54.000 -0.023 0.000 0.850 368 D CB 0.041 40.839 40.800 -0.003 0.000 1.061 368 D HN 0.193 nan 8.370 nan 0.000 0.487 369 Y N 0.052 120.331 120.300 -0.035 0.000 2.670 369 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 369 Y C -1.325 174.556 175.900 -0.031 0.000 1.185 369 Y CA -1.229 56.841 58.100 -0.050 0.000 1.053 369 Y CB 0.860 39.281 38.460 -0.065 0.000 1.298 369 Y HN 0.119 nan 8.280 nan 0.000 0.459 370 S N 1.255 117.052 115.700 0.162 0.000 2.570 370 S HA 0.655 5.125 4.470 -0.000 0.000 0.286 370 S C -1.022 173.686 174.600 0.180 0.000 1.099 370 S CA -0.858 57.386 58.200 0.072 0.000 0.913 370 S CB 1.426 64.635 63.200 0.016 0.000 1.085 370 S HN 0.599 nan 8.310 nan 0.000 0.480 371 I N 2.804 123.451 120.570 0.127 0.000 2.342 371 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 371 I C 0.341 176.485 176.117 0.046 0.000 1.010 371 I CA -0.240 61.122 61.300 0.103 0.000 1.308 371 I CB 0.794 38.845 38.000 0.085 0.000 1.400 371 I HN 0.574 nan 8.210 nan 0.000 0.488 372 L N 5.075 126.319 121.223 0.035 0.000 2.609 372 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 372 L C 0.468 177.344 176.870 0.011 0.000 1.087 372 L CA 0.216 55.067 54.840 0.019 0.000 0.874 372 L CB 0.106 42.176 42.059 0.019 0.000 1.114 372 L HN 0.691 nan 8.230 nan 0.000 0.488 373 N N -1.128 117.578 118.700 0.010 0.000 3.049 373 N HA 0.239 4.979 4.740 -0.000 0.000 0.244 373 N C -1.517 173.994 175.510 0.002 0.000 1.203 373 N CA -0.247 52.805 53.050 0.005 0.000 0.945 373 N CB 2.039 40.533 38.487 0.010 0.000 1.616 373 N HN -0.275 nan 8.380 nan 0.000 0.505 374 T N 1.423 115.973 114.554 -0.007 0.000 3.011 374 T HA 0.453 4.803 4.350 -0.000 0.000 0.303 374 T C -1.256 173.444 174.700 -0.001 0.000 0.997 374 T CA -0.365 61.728 62.100 -0.012 0.000 1.007 374 T CB 1.451 70.292 68.868 -0.045 0.000 1.017 374 T HN 0.186 nan 8.240 nan 0.000 0.443 375 V N 2.258 122.177 119.914 0.010 0.000 2.789 375 V HA 0.923 5.042 4.120 -0.000 0.000 0.311 375 V C -0.500 175.603 176.094 0.015 0.000 1.073 375 V CA -0.606 61.704 62.300 0.017 0.000 0.921 375 V CB 2.165 34.002 31.823 0.022 0.000 1.009 375 V HN 0.916 nan 8.190 nan 0.000 0.426 376 S N 1.652 117.359 115.700 0.013 0.000 2.583 376 S HA 0.241 4.711 4.470 -0.000 0.000 0.294 376 S C 0.524 175.125 174.600 0.001 0.000 1.121 376 S CA 0.007 58.209 58.200 0.003 0.000 0.910 376 S CB 1.573 64.760 63.200 -0.022 0.000 1.102 376 S HN 0.979 nan 8.310 nan 0.000 0.451 377 E N 2.942 123.143 120.200 0.001 0.000 2.204 377 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 377 E C 0.567 177.158 176.600 -0.014 0.000 0.990 377 E CA 1.053 57.452 56.400 -0.002 0.000 0.821 377 E CB -0.270 29.430 29.700 0.001 0.000 0.750 377 E HN 0.488 nan 8.360 nan 0.000 0.477 378 N N 0.687 119.369 118.700 -0.030 0.000 2.322 378 N HA 0.152 4.892 4.740 -0.000 0.000 0.194 378 N C 0.055 175.526 175.510 -0.066 0.000 1.126 378 N CA 0.084 53.100 53.050 -0.056 0.000 0.845 378 N CB 0.199 38.633 38.487 -0.088 0.000 0.976 378 N HN 0.183 nan 8.380 nan 0.000 0.475 379 L N 0.835 122.038 121.223 -0.034 0.000 2.514 379 L HA -0.015 4.325 4.340 -0.000 0.000 0.280 379 L C 1.619 178.488 176.870 -0.003 0.000 1.223 379 L CA 0.355 55.191 54.840 -0.007 0.000 0.864 379 L CB 0.485 42.577 42.059 0.054 0.000 1.118 379 L HN 0.177 nan 8.230 nan 0.000 0.494 380 T N -1.489 113.072 114.554 0.011 0.000 3.001 380 T HA 0.027 4.377 4.350 -0.000 0.000 0.251 380 T C 0.152 174.863 174.700 0.017 0.000 1.040 380 T CA -0.174 61.927 62.100 0.002 0.000 0.985 380 T CB -0.163 68.704 68.868 -0.002 0.000 1.011 380 T HN 0.359 nan 8.240 nan 0.000 0.509 381 Y N 2.953 123.236 120.300 -0.027 0.000 2.359 381 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 381 Y C -0.202 175.691 175.900 -0.012 0.000 1.143 381 Y CA -0.511 57.580 58.100 -0.015 0.000 1.318 381 Y CB 0.510 38.959 38.460 -0.017 0.000 1.234 381 Y HN -0.015 nan 8.280 nan 0.000 0.522 382 K N 7.984 127.853 120.400 -0.885 0.000 2.513 382 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 382 K C -2.853 173.322 176.600 -0.708 0.000 0.939 382 K CA -2.068 53.898 56.287 -0.535 0.000 0.793 382 K CB 2.029 34.373 32.500 -0.259 0.000 1.241 382 K HN 0.455 nan 8.250 nan 0.000 0.431 383 P HA -0.019 nan 4.420 nan 0.000 0.271 383 P C -0.552 176.667 177.300 -0.136 0.000 1.216 383 P CA 0.263 63.278 63.100 -0.142 0.000 0.776 383 P CB 0.525 32.248 31.700 0.039 0.000 0.881 384 E N -1.036 119.108 120.200 -0.093 0.000 2.328 384 E HA -0.242 4.108 4.350 -0.000 0.000 0.233 384 E C 0.582 177.120 176.600 -0.104 0.000 1.219 384 E CA 0.829 57.184 56.400 -0.075 0.000 0.717 384 E CB -1.219 28.452 29.700 -0.049 0.000 1.210 384 E HN 0.597 nan 8.360 nan 0.000 0.381 394 V N 3.514 123.325 119.914 -0.173 0.000 2.667 394 V HA 0.274 4.394 4.120 -0.000 0.000 0.252 394 V C 0.682 176.832 176.094 0.094 0.000 1.065 394 V CA 1.764 64.050 62.300 -0.023 0.000 1.083 394 V CB -0.951 30.906 31.823 0.057 0.000 0.692 394 V HN 0.609 nan 8.190 nan 0.000 0.468 395 F N -1.642 118.300 119.950 -0.012 0.000 2.668 395 F HA 0.777 5.304 4.527 -0.000 0.000 0.309 395 F C -0.354 175.441 175.800 -0.008 0.000 1.117 395 F CA -1.111 56.883 58.000 -0.009 0.000 0.951 395 F CB 0.998 39.993 39.000 -0.009 0.000 1.323 395 F HN -0.160 nan 8.300 nan 0.000 0.451 396 S N 0.157 115.979 115.700 0.204 0.000 2.722 396 S HA 0.613 5.083 4.470 -0.000 0.000 0.292 396 S C -2.183 172.525 174.600 0.180 0.000 1.135 396 S CA -1.428 56.829 58.200 0.096 0.000 1.003 396 S CB 1.853 65.091 63.200 0.063 0.000 1.067 396 S HN 0.610 nan 8.310 nan 0.000 0.546 397 P HA -0.046 nan 4.420 nan 0.000 0.218 397 P C 0.426 177.779 177.300 0.089 0.000 1.149 397 P CA 1.142 64.302 63.100 0.100 0.000 0.817 397 P CB -0.104 31.626 31.700 0.050 0.000 0.785 398 D N -0.038 120.404 120.400 0.070 0.000 2.144 398 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 398 D C 1.664 177.998 176.300 0.056 0.000 0.978 398 D CA 0.969 55.000 54.000 0.051 0.000 0.833 398 D CB -0.559 40.263 40.800 0.038 0.000 0.961 398 D HN 0.115 nan 8.370 nan 0.000 0.470 399 D N -0.019 120.434 120.400 0.088 0.000 2.117 399 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 399 D C 2.104 178.422 176.300 0.029 0.000 0.987 399 D CA 0.681 54.724 54.000 0.071 0.000 0.829 399 D CB -0.006 40.874 40.800 0.134 0.000 0.961 399 D HN 0.021 nan 8.370 nan 0.000 0.460 400 R N 0.783 121.329 120.500 0.077 0.000 2.115 400 R HA 0.034 4.374 4.340 -0.000 0.000 0.230 400 R C 2.305 178.611 176.300 0.010 0.000 1.111 400 R CA 0.527 56.641 56.100 0.022 0.000 0.976 400 R CB -0.585 29.782 30.300 0.112 0.000 0.870 400 R HN 0.202 nan 8.270 nan 0.000 0.445 401 I N -0.664 119.922 120.570 0.027 0.000 2.226 401 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 401 I C 2.206 178.323 176.117 0.000 0.000 1.100 401 I CA 1.563 62.872 61.300 0.015 0.000 1.374 401 I CB -0.721 37.291 38.000 0.019 0.000 1.057 401 I HN 0.378 nan 8.210 nan 0.000 0.413 402 G N -0.048 108.751 108.800 -0.002 0.000 2.433 402 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 402 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 402 G C 1.553 176.437 174.900 -0.025 0.000 1.186 402 G CA 0.445 45.538 45.100 -0.011 0.000 0.779 402 G HN 0.320 nan 8.290 nan 0.000 0.543 403 Q N 0.109 119.883 119.800 -0.043 0.000 2.061 403 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 403 Q C 2.721 178.694 176.000 -0.046 0.000 0.984 403 Q CA 1.318 57.085 55.803 -0.061 0.000 0.846 403 Q CB -0.329 28.344 28.738 -0.108 0.000 0.902 403 Q HN 0.527 nan 8.270 nan 0.000 0.421 404 L N 0.038 121.240 121.223 -0.035 0.000 2.017 404 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 404 L C 2.570 179.429 176.870 -0.019 0.000 1.073 404 L CA 1.761 56.586 54.840 -0.024 0.000 0.745 404 L CB -0.816 41.235 42.059 -0.013 0.000 0.894 404 L HN 0.219 nan 8.230 nan 0.000 0.432 405 T N -0.375 114.170 114.554 -0.016 0.000 2.803 405 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 405 T C 1.639 176.330 174.700 -0.016 0.000 1.052 405 T CA 1.325 63.418 62.100 -0.013 0.000 1.136 405 T CB -0.203 68.659 68.868 -0.009 0.000 0.864 405 T HN 0.262 nan 8.240 nan 0.000 0.467 406 M N 0.532 120.120 119.600 -0.021 0.000 2.691 406 M HA 0.121 4.601 4.480 -0.000 0.000 0.227 406 M C 1.482 177.768 176.300 -0.023 0.000 1.120 406 M CA 0.388 55.675 55.300 -0.022 0.000 1.034 406 M CB 0.113 32.698 32.600 -0.025 0.000 1.675 406 M HN -0.026 nan 8.290 nan 0.000 0.514 407 R N -0.534 119.952 120.500 -0.023 0.000 2.282 407 R HA 0.180 4.520 4.340 -0.000 0.000 0.195 407 R C 1.135 177.421 176.300 -0.023 0.000 0.909 407 R CA 0.297 56.383 56.100 -0.024 0.000 1.039 407 R CB -0.632 29.653 30.300 -0.025 0.000 1.015 407 R HN 0.545 nan 8.270 nan 0.000 0.513 408 N N 1.173 119.861 118.700 -0.020 0.000 2.060 408 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 408 N C 1.659 177.155 175.510 -0.023 0.000 1.028 408 N CA 1.239 54.277 53.050 -0.020 0.000 0.861 408 N CB -0.153 38.325 38.487 -0.015 0.000 1.029 408 N HN 0.096 nan 8.380 nan 0.000 0.428 409 L N 0.209 121.419 121.223 -0.022 0.000 2.141 409 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 409 L C 2.053 178.905 176.870 -0.030 0.000 1.094 409 L CA 0.994 55.820 54.840 -0.024 0.000 0.763 409 L CB -0.394 41.654 42.059 -0.019 0.000 0.908 409 L HN 0.196 nan 8.230 nan 0.000 0.437 410 D N 0.566 120.949 120.400 -0.029 0.000 2.149 410 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 410 D C 2.177 178.452 176.300 -0.041 0.000 0.972 410 D CA 1.036 55.017 54.000 -0.032 0.000 0.835 410 D CB 0.100 40.884 40.800 -0.026 0.000 0.966 410 D HN 0.226 nan 8.370 nan 0.000 0.476 411 I N 0.038 120.583 120.570 -0.041 0.000 2.226 411 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 411 I C 2.279 178.351 176.117 -0.075 0.000 1.100 411 I CA 1.172 62.441 61.300 -0.052 0.000 1.374 411 I CB -0.492 37.483 38.000 -0.041 0.000 1.057 411 I HN 0.062 nan 8.210 nan 0.000 0.413 412 T N 0.275 114.791 114.554 -0.064 0.000 2.684 412 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 412 T C 1.515 176.156 174.700 -0.097 0.000 1.036 412 T CA 1.760 63.815 62.100 -0.074 0.000 1.148 412 T CB -0.332 68.510 68.868 -0.043 0.000 0.863 412 T HN 0.319 nan 8.240 nan 0.000 0.436 413 D N 0.729 121.083 120.400 -0.076 0.000 2.117 413 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 413 D C 2.361 178.595 176.300 -0.111 0.000 0.987 413 D CA 1.205 55.157 54.000 -0.080 0.000 0.829 413 D CB -0.686 40.081 40.800 -0.054 0.000 0.961 413 D HN 0.318 nan 8.370 nan 0.000 0.460 414 T N 0.642 115.136 114.554 -0.100 0.000 2.746 414 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 414 T C 1.911 176.499 174.700 -0.185 0.000 1.039 414 T CA 0.958 62.996 62.100 -0.102 0.000 1.142 414 T CB 0.003 68.831 68.868 -0.065 0.000 0.866 414 T HN 0.141 nan 8.240 nan 0.000 0.444 415 R N 0.856 121.208 120.500 -0.248 0.000 2.091 415 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 415 R C 2.276 178.153 176.300 -0.705 0.000 1.136 415 R CA 1.710 57.529 56.100 -0.469 0.000 0.959 415 R CB -0.157 29.881 30.300 -0.437 0.000 0.856 415 R HN 0.286 nan 8.270 nan 0.000 0.437 416 E N 0.350 120.296 120.200 -0.423 0.000 2.085 416 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 416 E C 1.912 178.371 176.600 -0.235 0.000 0.994 416 E CA 1.385 57.628 56.400 -0.263 0.000 0.801 416 E CB 0.140 29.770 29.700 -0.117 0.000 0.743 416 E HN 0.148 nan 8.360 nan 0.000 0.453 417 K N -0.088 120.149 120.400 -0.272 0.000 2.057 417 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 417 K C 1.999 178.336 176.600 -0.438 0.000 1.049 417 K CA 0.606 56.635 56.287 -0.430 0.000 0.931 417 K CB -0.425 31.876 32.500 -0.332 0.000 0.714 417 K HN 0.146 nan 8.250 nan 0.000 0.440 418 L N 0.506 121.616 121.223 -0.188 0.000 2.012 418 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 418 L C 2.255 179.192 176.870 0.111 0.000 1.073 418 L CA 1.568 56.413 54.840 0.009 0.000 0.748 418 L CB -1.016 40.995 42.059 -0.080 0.000 0.891 418 L HN 0.131 nan 8.230 nan 0.000 0.431 419 F N -0.920 119.005 119.950 -0.042 0.000 2.095 419 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 419 F C 2.400 178.166 175.800 -0.056 0.000 1.104 419 F CA 0.620 58.599 58.000 -0.036 0.000 1.232 419 F CB -0.768 38.207 39.000 -0.043 0.000 0.987 419 F HN 0.243 nan 8.300 nan 0.000 0.475 420 G N -0.899 107.930 108.800 0.049 0.000 2.422 420 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 420 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 420 G C 1.298 176.190 174.900 -0.013 0.000 1.146 420 G CA 0.561 45.623 45.100 -0.062 0.000 0.769 420 G HN 0.393 nan 8.290 nan 0.000 0.547 421 Y N 0.817 121.155 120.300 0.063 0.000 2.314 421 Y HA 0.061 4.611 4.550 -0.000 0.000 0.293 421 Y C 3.163 179.093 175.900 0.050 0.000 1.129 421 Y CA 0.248 58.373 58.100 0.043 0.000 1.201 421 Y CB 0.064 38.541 38.460 0.029 0.000 0.999 421 Y HN 0.284 nan 8.280 nan 0.000 0.541 422 A N 0.486 123.438 122.820 0.219 0.000 1.898 422 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 422 A C 2.116 179.761 177.584 0.103 0.000 1.181 422 A CA 1.754 53.880 52.037 0.150 0.000 0.620 422 A CB -0.541 18.551 19.000 0.153 0.000 0.819 422 A HN 0.364 nan 8.150 nan 0.000 0.442 423 K N -0.331 120.123 120.400 0.091 0.000 2.057 423 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 423 K C 1.710 178.345 176.600 0.058 0.000 1.049 423 K CA 1.844 58.164 56.287 0.054 0.000 0.931 423 K CB -0.261 32.262 32.500 0.037 0.000 0.714 423 K HN 0.619 nan 8.250 nan 0.000 0.440 424 T N -2.898 111.707 114.554 0.085 0.000 3.194 424 T HA 0.196 4.546 4.350 -0.000 0.000 0.251 424 T C 1.107 175.853 174.700 0.076 0.000 1.132 424 T CA 0.377 62.526 62.100 0.081 0.000 1.028 424 T CB 0.247 69.178 68.868 0.105 0.000 0.976 424 T HN 0.408 nan 8.240 nan 0.000 0.535 425 G N 1.168 110.012 108.800 0.074 0.000 2.159 425 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 425 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 425 G C 0.641 175.570 174.900 0.049 0.000 0.977 425 G CA 0.362 45.495 45.100 0.055 0.000 0.652 425 G HN 0.568 nan 8.290 nan 0.000 0.531 426 L N -0.784 120.480 121.223 0.069 0.000 2.240 426 L HA 0.354 4.694 4.340 -0.000 0.000 0.211 426 L C 1.290 178.169 176.870 0.013 0.000 1.106 426 L CA 0.733 55.583 54.840 0.017 0.000 0.793 426 L CB -0.032 42.005 42.059 -0.037 0.000 0.927 426 L HN 0.228 nan 8.230 nan 0.000 0.446 427 L N -1.571 119.692 121.223 0.065 0.000 2.365 427 L HA 0.248 4.587 4.340 -0.000 0.000 0.273 427 L C 1.145 178.052 176.870 0.061 0.000 1.000 427 L CA -0.215 54.663 54.840 0.063 0.000 0.819 427 L CB 2.058 44.182 42.059 0.108 0.000 1.284 427 L HN -0.193 nan 8.230 nan 0.000 0.418 428 S N 1.746 117.472 115.700 0.043 0.000 2.355 428 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 428 S C 0.662 175.290 174.600 0.047 0.000 1.031 428 S CA 1.196 59.419 58.200 0.037 0.000 0.993 428 S CB 0.152 63.368 63.200 0.026 0.000 0.859 428 S HN 0.760 nan 8.310 nan 0.000 0.453 429 S N 0.672 116.405 115.700 0.055 0.000 2.541 429 S HA 0.661 5.131 4.470 -0.000 0.000 0.280 429 S C -0.019 174.637 174.600 0.092 0.000 1.112 429 S CA -0.357 57.883 58.200 0.066 0.000 0.925 429 S CB 1.853 65.083 63.200 0.049 0.000 1.067 429 S HN 0.560 nan 8.310 nan 0.000 0.479 430 S N 2.241 118.021 115.700 0.135 0.000 2.463 430 S HA 0.510 4.980 4.470 -0.000 0.000 0.241 430 S C 1.455 176.131 174.600 0.125 0.000 1.299 430 S CA -0.120 58.186 58.200 0.176 0.000 0.979 430 S CB -0.743 62.669 63.200 0.353 0.000 0.950 430 S HN 1.494 nan 8.310 nan 0.000 0.516 431 A N -0.195 122.697 122.820 0.119 0.000 2.132 431 A HA 0.544 4.864 4.320 -0.000 0.000 0.213 431 A C 2.236 179.876 177.584 0.092 0.000 1.154 431 A CA 0.842 52.922 52.037 0.072 0.000 0.753 431 A CB -1.451 17.559 19.000 0.018 0.000 0.826 431 A HN 1.106 nan 8.150 nan 0.000 0.469 432 A N -0.038 122.876 122.820 0.157 0.000 1.948 432 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 432 A C 2.027 179.658 177.584 0.078 0.000 1.177 432 A CA 2.080 54.199 52.037 0.136 0.000 0.636 432 A CB -0.540 18.561 19.000 0.169 0.000 0.815 432 A HN 0.417 nan 8.150 nan 0.000 0.449 433 S N -1.480 114.260 115.700 0.068 0.000 2.572 433 S HA 0.483 4.953 4.470 -0.000 0.000 0.228 433 S C 0.839 175.461 174.600 0.037 0.000 0.963 433 S CA 0.539 58.765 58.200 0.044 0.000 0.939 433 S CB 0.079 63.302 63.200 0.038 0.000 0.804 433 S HN 1.419 nan 8.310 nan 0.000 0.480 434 G N 0.940 109.764 108.800 0.039 0.000 2.348 434 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.199 434 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.199 434 G C -0.866 174.052 174.900 0.029 0.000 1.235 434 G CA -0.600 44.518 45.100 0.029 0.000 1.264 434 G HN 0.241 nan 8.290 nan 0.000 0.543 435 V N 3.443 123.371 119.914 0.024 0.000 2.439 435 V HA 0.409 4.529 4.120 -0.000 0.000 0.271 435 V C -1.668 174.442 176.094 0.027 0.000 1.040 435 V CA -0.558 61.755 62.300 0.021 0.000 1.002 435 V CB 0.813 32.645 31.823 0.015 0.000 1.000 435 V HN 0.500 nan 8.190 nan 0.000 0.477 436 P HA 0.140 nan 4.420 nan 0.000 0.265 436 P C -0.577 176.739 177.300 0.028 0.000 1.193 436 P CA -0.031 63.093 63.100 0.040 0.000 0.765 436 P CB 0.392 32.117 31.700 0.042 0.000 0.823 437 Q N 2.450 122.268 119.800 0.030 0.000 2.348 437 Q HA 0.325 4.665 4.340 -0.000 0.000 0.265 437 Q C -1.046 174.961 176.000 0.012 0.000 0.998 437 Q CA -0.584 55.230 55.803 0.018 0.000 0.831 437 Q CB 0.830 29.579 28.738 0.018 0.000 1.251 437 Q HN 0.152 nan 8.270 nan 0.000 0.456 438 V N 4.031 123.943 119.914 -0.003 0.000 2.572 438 V HA 0.080 4.200 4.120 -0.000 0.000 0.291 438 V C 0.384 176.469 176.094 -0.015 0.000 1.039 438 V CA -0.201 62.087 62.300 -0.020 0.000 1.055 438 V CB 0.988 32.790 31.823 -0.036 0.000 0.969 438 V HN 0.670 nan 8.190 nan 0.000 0.482 439 E N 5.238 125.429 120.200 -0.016 0.000 1.856 439 E HA 0.204 4.554 4.350 -0.000 0.000 0.263 439 E C -0.366 176.224 176.600 -0.016 0.000 1.137 439 E CA -0.064 56.330 56.400 -0.010 0.000 1.007 439 E CB 0.194 29.894 29.700 -0.001 0.000 1.117 439 E HN 0.900 nan 8.360 nan 0.000 0.438 440 N N -0.594 118.097 118.700 -0.015 0.000 2.732 440 N HA 0.113 4.853 4.740 -0.000 0.000 0.259 440 N C 0.879 176.382 175.510 -0.012 0.000 1.402 440 N CA -0.839 52.202 53.050 -0.016 0.000 0.829 440 N CB 0.568 39.041 38.487 -0.023 0.000 1.495 440 N HN 0.146 nan 8.380 nan 0.000 0.511 441 L N -2.553 118.663 121.223 -0.011 0.000 2.129 441 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 441 L C 0.862 177.727 176.870 -0.008 0.000 1.087 441 L CA 1.617 56.452 54.840 -0.009 0.000 0.757 441 L CB -0.398 41.656 42.059 -0.008 0.000 0.896 441 L HN 0.460 nan 8.230 nan 0.000 0.434 442 E N 0.839 121.033 120.200 -0.011 0.000 2.418 442 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 442 E C 0.574 177.169 176.600 -0.008 0.000 1.026 442 E CA 0.264 56.658 56.400 -0.010 0.000 0.862 442 E CB -0.542 29.151 29.700 -0.012 0.000 0.799 442 E HN 0.574 nan 8.360 nan 0.000 0.518 443 N N 1.400 120.095 118.700 -0.008 0.000 2.895 443 N HA 0.087 4.827 4.740 -0.000 0.000 0.277 443 N C -0.772 174.736 175.510 -0.003 0.000 1.185 443 N CA 0.339 53.385 53.050 -0.006 0.000 1.106 443 N CB -0.237 38.248 38.487 -0.005 0.000 1.422 443 N HN -0.010 nan 8.380 nan 0.000 0.521 444 K N -0.312 120.085 120.400 -0.003 0.000 2.597 444 K HA 0.600 4.919 4.320 -0.000 0.000 0.282 444 K C 0.179 176.778 176.600 -0.002 0.000 0.975 444 K CA -0.312 55.974 56.287 -0.002 0.000 0.867 444 K CB 0.139 nan 32.500 nan 0.000 1.465 444 K HN 0.310 nan 8.250 nan 0.000 0.417 445 G N -0.378 108.422 108.800 -0.002 0.000 2.783 445 G HA2 0.450 4.410 3.960 -0.000 0.000 0.182 445 G HA3 0.450 4.410 3.960 -0.000 0.000 0.182 445 G C 0.269 175.168 174.900 -0.002 0.000 1.516 445 G CA 0.385 45.484 45.100 -0.002 0.000 1.079 445 G HN 0.860 nan 8.290 nan 0.000 0.573 446 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 446 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 446 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 446 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 446 Q HN 0.000 nan 8.270 nan 0.000 0.481