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 3k55_1_O DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.278 176.300 -0.036 0.000 2.045 7 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 7 D CB 0.000 40.801 40.800 0.001 0.000 0.688 8 T N 0.457 115.003 114.554 -0.014 0.000 2.971 8 T HA 0.194 4.544 4.350 0.000 0.000 0.252 8 T C -0.811 173.909 174.700 0.033 0.000 1.022 8 T CA 0.642 62.737 62.100 -0.008 0.000 0.980 8 T CB -0.143 68.737 68.868 0.021 0.000 1.044 8 T HN 0.326 nan 8.240 nan 0.000 0.501 9 D N 1.793 122.220 120.400 0.046 0.000 2.264 9 D HA 0.444 5.084 4.640 0.000 0.000 0.250 9 D C 0.049 176.367 176.300 0.031 0.000 1.113 9 D CA -0.474 53.591 54.000 0.108 0.000 0.871 9 D CB 0.778 41.644 40.800 0.109 0.000 1.167 9 D HN 0.320 nan 8.370 nan 0.000 0.447 10 L N 0.790 122.014 121.223 0.002 0.000 2.416 10 L HA 0.476 4.816 4.340 0.000 0.000 0.263 10 L C 0.597 177.409 176.870 -0.097 0.000 1.065 10 L CA -1.215 53.546 54.840 -0.132 0.000 0.798 10 L CB 0.807 42.673 42.059 -0.321 0.000 1.267 10 L HN 0.271 nan 8.230 nan 0.000 0.467 11 K N 1.845 122.196 120.400 -0.082 0.000 2.530 11 K HA 0.477 4.797 4.320 0.000 0.000 0.230 11 K C -1.289 175.267 176.600 -0.074 0.000 1.002 11 K CA -0.442 55.817 56.287 -0.046 0.000 1.014 11 K CB 0.940 33.448 32.500 0.013 0.000 1.286 11 K HN 0.239 nan 8.250 nan 0.000 0.480 12 L N 1.163 122.300 121.223 -0.144 0.000 2.439 12 L HA 0.446 4.786 4.340 0.000 0.000 0.259 12 L C -0.034 176.770 176.870 -0.110 0.000 1.129 12 L CA -0.757 53.984 54.840 -0.165 0.000 0.803 12 L CB 0.938 42.853 42.059 -0.241 0.000 1.161 12 L HN 0.152 nan 8.230 nan 0.000 0.462 13 V N 0.245 120.076 119.914 -0.140 0.000 2.567 13 V HA 0.370 4.490 4.120 0.000 0.000 0.298 13 V C -0.413 175.585 176.094 -0.160 0.000 1.047 13 V CA -0.487 61.745 62.300 -0.112 0.000 0.880 13 V CB 1.782 33.567 31.823 -0.064 0.000 1.009 13 V HN 0.794 nan 8.190 nan 0.000 0.429 14 S N 3.951 119.586 115.700 -0.108 0.000 2.654 14 S HA 0.716 5.186 4.470 0.000 0.000 0.283 14 S C -0.744 173.859 174.600 0.005 0.000 1.180 14 S CA -0.258 57.890 58.200 -0.087 0.000 1.021 14 S CB 1.003 64.183 63.200 -0.033 0.000 1.018 14 S HN 0.961 nan 8.310 nan 0.000 0.532 15 H N 2.592 121.594 119.070 -0.114 0.000 3.298 15 H HA 0.158 4.714 4.556 0.000 0.000 0.328 15 H C -1.154 174.186 175.328 0.020 0.000 1.278 15 H CA -0.704 55.320 56.048 -0.040 0.000 1.609 15 H CB 0.325 30.105 29.762 0.030 0.000 2.082 15 H HN 0.686 nan 8.280 nan 0.000 0.465 16 N N 3.837 122.569 118.700 0.055 0.000 2.440 16 N HA -0.041 4.699 4.740 0.000 0.000 0.265 16 N C 0.947 176.301 175.510 -0.259 0.000 1.239 16 N CA 0.541 53.520 53.050 -0.118 0.000 0.909 16 N CB 1.203 39.626 38.487 -0.106 0.000 1.066 16 N HN 0.489 nan 8.380 nan 0.000 0.474 17 V N 2.698 122.452 119.914 -0.266 0.000 3.483 17 V HA 0.208 4.328 4.120 0.000 0.000 0.301 17 V C 0.473 176.523 176.094 -0.073 0.000 1.389 17 V CA -0.426 61.702 62.300 -0.287 0.000 1.101 17 V CB -1.733 29.942 31.823 -0.247 0.000 0.971 17 V HN 0.693 nan 8.190 nan 0.000 0.434 18 Y N 1.698 121.875 120.300 -0.205 0.000 3.037 18 Y HA -0.268 4.282 4.550 0.000 0.000 0.204 18 Y C 0.364 176.168 175.900 -0.160 0.000 1.275 18 Y CA 0.557 58.561 58.100 -0.159 0.000 1.066 18 Y CB -1.248 37.142 38.460 -0.116 0.000 1.305 18 Y HN 0.507 nan 8.280 nan 0.000 0.499 19 M N 3.199 122.634 119.600 -0.276 0.000 3.028 19 M HA 0.272 4.752 4.480 0.000 0.000 0.296 19 M C -0.064 176.117 176.300 -0.198 0.000 1.314 19 M CA -0.230 54.908 55.300 -0.269 0.000 1.383 19 M CB 0.041 32.507 32.600 -0.222 0.000 1.128 19 M HN 0.178 nan 8.290 nan 0.000 0.544 20 L N 0.740 121.747 121.223 -0.361 0.000 2.473 20 L HA 0.125 4.465 4.340 0.000 0.000 0.268 20 L C 1.261 178.109 176.870 -0.037 0.000 1.215 20 L CA -0.088 54.620 54.840 -0.221 0.000 0.823 20 L CB 0.624 42.253 42.059 -0.717 0.000 1.099 20 L HN 0.544 nan 8.230 nan 0.000 0.483 21 S N 0.184 115.935 115.700 0.086 0.000 2.737 21 S HA -0.068 4.402 4.470 0.000 0.000 0.315 21 S C 1.415 176.103 174.600 0.147 0.000 1.236 21 S CA -0.016 58.253 58.200 0.116 0.000 1.093 21 S CB 0.260 63.529 63.200 0.115 0.000 0.832 21 S HN 0.795 nan 8.310 nan 0.000 0.507 22 T N 2.873 117.470 114.554 0.070 0.000 2.977 22 T HA -0.078 4.272 4.350 0.000 0.000 0.271 22 T C 1.607 176.380 174.700 0.122 0.000 1.105 22 T CA 1.255 63.412 62.100 0.095 0.000 1.116 22 T CB -0.321 68.576 68.868 0.048 0.000 0.878 22 T HN 0.451 nan 8.240 nan 0.000 0.509 23 V N 0.890 120.859 119.914 0.092 0.000 2.323 23 V HA 0.019 4.139 4.120 0.000 0.000 0.244 23 V C 2.410 178.509 176.094 0.008 0.000 1.041 23 V CA 1.215 63.548 62.300 0.055 0.000 1.025 23 V CB -0.520 31.325 31.823 0.037 0.000 0.656 23 V HN 0.379 nan 8.190 nan 0.000 0.451 24 L N -1.778 119.430 121.223 -0.024 0.000 2.375 24 L HA 0.137 4.477 4.340 0.000 0.000 0.215 24 L C 0.115 176.698 176.870 -0.479 0.000 1.108 24 L CA 1.080 55.755 54.840 -0.275 0.000 0.830 24 L CB -0.315 41.504 42.059 -0.400 0.000 0.959 24 L HN 0.326 nan 8.230 nan 0.000 0.457 25 Y N -1.285 119.075 120.300 0.100 0.000 2.681 25 Y HA 0.345 4.896 4.550 0.000 0.000 0.347 25 Y C -1.982 174.081 175.900 0.271 0.000 1.029 25 Y CA -1.692 56.537 58.100 0.216 0.000 1.279 25 Y CB 0.916 39.444 38.460 0.114 0.000 1.096 25 Y HN -0.085 nan 8.280 nan 0.000 0.580 26 P HA 0.064 nan 4.420 nan 0.000 0.232 26 P C 0.099 177.506 177.300 0.179 0.000 1.170 26 P CA 0.672 63.895 63.100 0.206 0.000 0.824 26 P CB 0.639 32.410 31.700 0.119 0.000 0.896 27 N N -0.477 118.286 118.700 0.105 0.000 3.025 27 N HA 0.121 4.862 4.740 0.000 0.000 0.315 27 N C -0.706 174.620 175.510 -0.306 0.000 1.511 27 N CA -0.075 52.923 53.050 -0.086 0.000 1.097 27 N CB -0.564 37.822 38.487 -0.169 0.000 1.395 27 N HN 0.214 nan 8.380 nan 0.000 0.511 28 W N -0.894 120.435 121.300 0.048 0.000 2.499 28 W HA 0.298 4.958 4.660 -0.000 0.000 0.362 28 W C 1.227 177.764 176.519 0.031 0.000 0.945 28 W CA -0.711 56.654 57.345 0.033 0.000 1.721 28 W CB 0.333 29.809 29.460 0.027 0.000 1.156 28 W HN 0.266 nan 8.180 nan 0.000 0.547 29 G N 1.557 110.475 108.800 0.197 0.000 2.341 29 G HA2 -0.427 3.534 3.960 0.000 0.000 0.292 29 G HA3 -0.427 3.534 3.960 0.000 0.000 0.292 29 G C 0.911 175.895 174.900 0.140 0.000 1.021 29 G CA 0.894 46.095 45.100 0.169 0.000 0.905 29 G HN 0.301 nan 8.290 nan 0.000 0.508 30 Q N -1.425 118.412 119.800 0.062 0.000 2.152 30 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 30 Q C 2.127 178.051 176.000 -0.126 0.000 0.985 30 Q CA 2.319 58.067 55.803 -0.092 0.000 0.863 30 Q CB -0.270 28.306 28.738 -0.269 0.000 0.904 30 Q HN 0.802 nan 8.270 nan 0.000 0.422 31 Y N 0.410 120.743 120.300 0.055 0.000 2.109 31 Y HA -0.144 4.407 4.550 0.000 0.000 0.285 31 Y C 2.019 177.945 175.900 0.043 0.000 1.131 31 Y CA 1.194 59.316 58.100 0.037 0.000 1.121 31 Y CB -0.286 38.196 38.460 0.037 0.000 0.987 31 Y HN -0.017 nan 8.280 nan 0.000 0.495 32 K N -0.006 120.533 120.400 0.231 0.000 2.113 32 K HA -0.225 4.095 4.320 0.000 0.000 0.208 32 K C 2.157 178.833 176.600 0.126 0.000 1.047 32 K CA 1.708 58.088 56.287 0.155 0.000 0.928 32 K CB -0.251 32.331 32.500 0.137 0.000 0.716 32 K HN 0.284 nan 8.250 nan 0.000 0.446 33 R N 0.084 120.653 120.500 0.116 0.000 2.115 33 R HA 0.006 4.346 4.340 0.000 0.000 0.226 33 R C 2.355 178.703 176.300 0.079 0.000 1.100 33 R CA 0.888 57.050 56.100 0.103 0.000 0.980 33 R CB -0.173 30.192 30.300 0.108 0.000 0.875 33 R HN 0.182 nan 8.270 nan 0.000 0.445 34 A N 1.333 124.182 122.820 0.048 0.000 1.972 34 A HA -0.181 4.139 4.320 0.000 0.000 0.219 34 A C 1.391 179.000 177.584 0.042 0.000 1.169 34 A CA 1.654 53.697 52.037 0.011 0.000 0.635 34 A CB -0.226 18.762 19.000 -0.020 0.000 0.810 34 A HN 0.146 nan 8.150 nan 0.000 0.446 35 D N -0.023 120.421 120.400 0.073 0.000 2.103 35 D HA -0.063 4.577 4.640 0.000 0.000 0.199 35 D C 1.937 178.283 176.300 0.077 0.000 0.978 35 D CA 0.799 54.841 54.000 0.071 0.000 0.829 35 D CB -0.380 40.468 40.800 0.080 0.000 0.981 35 D HN 0.408 nan 8.370 nan 0.000 0.464 36 L N 0.636 121.915 121.223 0.094 0.000 2.081 36 L HA -0.177 4.163 4.340 0.000 0.000 0.212 36 L C 2.435 179.371 176.870 0.110 0.000 1.080 36 L CA 0.765 55.670 54.840 0.108 0.000 0.754 36 L CB -0.235 41.897 42.059 0.121 0.000 0.893 36 L HN 0.077 nan 8.230 nan 0.000 0.433 37 I N -0.663 119.975 120.570 0.114 0.000 2.202 37 I HA -0.183 3.987 4.170 0.000 0.000 0.242 37 I C 2.593 178.728 176.117 0.029 0.000 1.091 37 I CA 1.332 62.704 61.300 0.120 0.000 1.368 37 I CB -0.895 37.206 38.000 0.168 0.000 1.058 37 I HN 0.283 nan 8.210 nan 0.000 0.410 38 G N 0.182 109.008 108.800 0.043 0.000 2.462 38 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 38 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 38 G C 1.537 176.449 174.900 0.021 0.000 1.121 38 G CA 0.552 45.673 45.100 0.035 0.000 0.758 38 G HN 0.463 nan 8.290 nan 0.000 0.559 39 Q N 0.214 120.032 119.800 0.030 0.000 2.391 39 Q HA 0.140 4.480 4.340 0.000 0.000 0.211 39 Q C 1.821 177.834 176.000 0.022 0.000 0.908 39 Q CA 0.231 56.056 55.803 0.036 0.000 0.920 39 Q CB 0.318 29.095 28.738 0.065 0.000 1.056 39 Q HN 0.504 nan 8.270 nan 0.000 0.523 40 S N -0.310 115.389 115.700 -0.002 0.000 2.572 40 S HA 0.002 4.473 4.470 0.000 0.000 0.262 40 S C 0.996 175.568 174.600 -0.046 0.000 1.375 40 S CA 0.120 58.316 58.200 -0.007 0.000 0.996 40 S CB 1.010 64.180 63.200 -0.051 0.000 0.892 40 S HN 0.106 nan 8.310 nan 0.000 0.562 41 S N 0.724 116.436 115.700 0.021 0.000 2.404 41 S HA 0.023 4.493 4.470 0.000 0.000 0.223 41 S C 1.604 176.219 174.600 0.025 0.000 1.040 41 S CA 0.797 59.014 58.200 0.028 0.000 0.957 41 S CB -0.797 62.442 63.200 0.064 0.000 0.826 41 S HN 0.901 nan 8.310 nan 0.000 0.491 42 Y N 1.396 121.710 120.300 0.024 0.000 2.256 42 Y HA -0.040 4.510 4.550 0.000 0.000 0.288 42 Y C 1.929 177.846 175.900 0.029 0.000 1.155 42 Y CA 0.765 58.868 58.100 0.006 0.000 1.203 42 Y CB -0.524 37.914 38.460 -0.038 0.000 0.980 42 Y HN 0.192 nan 8.280 nan 0.000 0.530 43 I N 0.952 121.156 120.570 -0.611 0.000 2.830 43 I HA -0.033 4.137 4.170 0.000 0.000 0.263 43 I C 0.522 176.649 176.117 0.017 0.000 1.230 43 I CA 0.265 61.340 61.300 -0.375 0.000 1.480 43 I CB -0.503 37.237 38.000 -0.434 0.000 1.095 43 I HN 0.119 nan 8.210 nan 0.000 0.455 44 K N 1.355 121.766 120.400 0.018 0.000 2.118 44 K HA 0.222 4.542 4.320 0.000 0.000 0.264 44 K C 0.284 176.945 176.600 0.101 0.000 1.000 44 K CA -0.347 55.986 56.287 0.077 0.000 0.929 44 K CB 0.364 32.878 32.500 0.023 0.000 1.021 44 K HN 0.041 nan 8.250 nan 0.000 0.463 45 N N 1.224 119.970 118.700 0.077 0.000 2.776 45 N HA -0.168 4.572 4.740 0.000 0.000 0.249 45 N C -1.007 174.570 175.510 0.112 0.000 1.111 45 N CA 0.702 53.788 53.050 0.062 0.000 0.711 45 N CB -1.370 37.143 38.487 0.043 0.000 1.065 45 N HN 0.656 nan 8.380 nan 0.000 0.556 46 N N 0.130 118.960 118.700 0.217 0.000 2.671 46 N HA 0.329 5.069 4.740 0.000 0.000 0.303 46 N C 0.643 176.338 175.510 0.309 0.000 1.277 46 N CA -0.416 52.764 53.050 0.218 0.000 0.933 46 N CB 0.894 39.486 38.487 0.175 0.000 1.190 46 N HN -0.108 nan 8.380 nan 0.000 0.600 47 D N -0.323 120.214 120.400 0.227 0.000 2.463 47 D HA 0.179 4.819 4.640 0.000 0.000 0.237 47 D C -0.092 176.358 176.300 0.250 0.000 1.013 47 D CA 0.829 54.989 54.000 0.268 0.000 0.910 47 D CB 1.072 41.926 40.800 0.090 0.000 1.080 47 D HN 0.087 nan 8.370 nan 0.000 0.498 48 V N 1.090 121.032 119.914 0.047 0.000 2.888 48 V HA 0.396 4.516 4.120 0.000 0.000 0.309 48 V C -0.611 175.331 176.094 -0.253 0.000 1.114 48 V CA -0.848 61.401 62.300 -0.085 0.000 0.940 48 V CB 3.112 34.858 31.823 -0.129 0.000 1.021 48 V HN -0.270 nan 8.190 nan 0.000 0.426 49 V N 5.157 124.833 119.914 -0.397 0.000 2.540 49 V HA 0.556 4.676 4.120 0.000 0.000 0.302 49 V C -0.440 175.367 176.094 -0.478 0.000 1.035 49 V CA -0.442 61.544 62.300 -0.522 0.000 0.873 49 V CB 2.008 33.352 31.823 -0.799 0.000 0.992 49 V HN 0.693 nan 8.190 nan 0.000 0.428 50 I N 4.888 125.203 120.570 -0.425 0.000 2.354 50 I HA 0.468 4.638 4.170 0.000 0.000 0.292 50 I C -0.833 175.053 176.117 -0.384 0.000 0.989 50 I CA -0.189 60.943 61.300 -0.280 0.000 1.188 50 I CB 1.257 39.192 38.000 -0.109 0.000 1.342 50 I HN 0.391 nan 8.210 nan 0.000 0.457 51 F N 4.505 124.445 119.950 -0.016 0.000 2.470 51 F HA 0.501 5.028 4.527 0.000 0.000 0.329 51 F C 0.465 176.212 175.800 -0.087 0.000 1.072 51 F CA -0.517 57.451 58.000 -0.054 0.000 0.989 51 F CB 1.176 40.132 39.000 -0.074 0.000 1.193 51 F HN 0.406 nan 8.300 nan 0.000 0.481 52 N N -0.013 118.715 118.700 0.047 0.000 2.509 52 N HA 0.208 4.949 4.740 0.000 0.000 0.280 52 N C -0.874 174.427 175.510 -0.348 0.000 1.306 52 N CA -0.726 52.225 53.050 -0.166 0.000 0.782 52 N CB 1.714 40.041 38.487 -0.268 0.000 1.493 52 N HN 0.595 nan 8.380 nan 0.000 0.498 53 E N -0.214 119.625 120.200 -0.602 0.000 2.257 53 E HA -0.240 4.110 4.350 0.000 0.000 0.224 53 E C -0.644 175.416 176.600 -0.900 0.000 1.286 53 E CA 0.331 56.116 56.400 -1.025 0.000 0.716 53 E CB -0.980 28.478 29.700 -0.403 0.000 1.159 53 E HN 0.515 nan 8.360 nan 0.000 0.367 54 A N 0.376 122.773 122.820 -0.706 0.000 3.126 54 A HA 0.373 4.693 4.320 0.000 0.000 0.268 54 A C 0.551 177.942 177.584 -0.321 0.000 1.605 54 A CA -0.389 51.403 52.037 -0.408 0.000 1.305 54 A CB -0.339 18.507 19.000 -0.257 0.000 1.160 54 A HN 0.230 nan 8.150 nan 0.000 0.609 55 F N 0.110 120.019 119.950 -0.068 0.000 2.179 55 F HA 0.036 4.563 4.527 0.000 0.000 0.292 55 F C 1.185 176.956 175.800 -0.048 0.000 1.089 55 F CA 0.417 58.391 58.000 -0.043 0.000 1.295 55 F CB -0.496 38.473 39.000 -0.052 0.000 1.041 55 F HN 0.485 nan 8.300 nan 0.000 0.487 56 D N 0.614 121.072 120.400 0.097 0.000 2.450 56 D HA -0.020 4.620 4.640 0.000 0.000 0.247 56 D C 1.103 177.406 176.300 0.006 0.000 1.162 56 D CA 0.149 54.164 54.000 0.026 0.000 0.879 56 D CB 0.460 41.217 40.800 -0.072 0.000 1.163 56 D HN -0.052 nan 8.370 nan 0.000 0.472 57 N N 3.185 121.909 118.700 0.040 0.000 2.069 57 N HA -0.139 4.601 4.740 0.000 0.000 0.191 57 N C 1.808 177.345 175.510 0.046 0.000 1.031 57 N CA 1.306 54.383 53.050 0.045 0.000 0.852 57 N CB -0.714 37.808 38.487 0.059 0.000 1.018 57 N HN 0.594 nan 8.380 nan 0.000 0.423 58 G N 0.802 109.652 108.800 0.083 0.000 2.524 58 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 58 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 58 G C 1.668 176.660 174.900 0.154 0.000 1.239 58 G CA 1.639 46.858 45.100 0.198 0.000 0.798 58 G HN 0.470 nan 8.290 nan 0.000 0.557 59 A N 0.261 123.015 122.820 -0.110 0.000 1.978 59 A HA -0.033 4.287 4.320 0.000 0.000 0.220 59 A C 2.655 180.170 177.584 -0.115 0.000 1.170 59 A CA 2.325 54.242 52.037 -0.201 0.000 0.636 59 A CB -0.759 17.955 19.000 -0.476 0.000 0.810 59 A HN 0.337 nan 8.150 nan 0.000 0.448 60 S N -0.561 115.074 115.700 -0.108 0.000 2.365 60 S HA -0.220 4.250 4.470 0.000 0.000 0.225 60 S C 1.809 176.352 174.600 -0.095 0.000 1.039 60 S CA 1.889 60.019 58.200 -0.118 0.000 1.033 60 S CB -0.409 62.753 63.200 -0.063 0.000 0.887 60 S HN 0.712 nan 8.310 nan 0.000 0.447 61 D N 0.347 120.729 120.400 -0.030 0.000 2.097 61 D HA -0.049 4.591 4.640 0.000 0.000 0.197 61 D C 2.009 178.302 176.300 -0.011 0.000 0.984 61 D CA 1.003 54.995 54.000 -0.014 0.000 0.826 61 D CB -0.160 40.652 40.800 0.020 0.000 0.973 61 D HN 0.084 nan 8.370 nan 0.000 0.460 62 K N 0.204 120.622 120.400 0.030 0.000 2.059 62 K HA -0.172 4.148 4.320 0.000 0.000 0.212 62 K C 1.943 178.535 176.600 -0.012 0.000 1.050 62 K CA 1.011 57.326 56.287 0.047 0.000 0.927 62 K CB -0.784 31.803 32.500 0.144 0.000 0.714 62 K HN 0.162 nan 8.250 nan 0.000 0.447 63 L N 0.556 121.731 121.223 -0.081 0.000 1.961 63 L HA -0.058 4.282 4.340 0.000 0.000 0.210 63 L C 2.022 178.803 176.870 -0.148 0.000 1.072 63 L CA 1.711 56.453 54.840 -0.164 0.000 0.749 63 L CB -0.835 41.013 42.059 -0.352 0.000 0.889 63 L HN 0.299 nan 8.230 nan 0.000 0.432 64 L N -0.693 120.428 121.223 -0.170 0.000 2.137 64 L HA -0.282 4.058 4.340 0.000 0.000 0.213 64 L C 2.708 179.570 176.870 -0.014 0.000 1.085 64 L CA 1.548 56.341 54.840 -0.079 0.000 0.760 64 L CB -0.788 41.233 42.059 -0.064 0.000 0.893 64 L HN 0.480 nan 8.230 nan 0.000 0.434 65 S N 0.046 115.734 115.700 -0.019 0.000 2.345 65 S HA -0.140 4.330 4.470 0.000 0.000 0.219 65 S C 1.766 176.375 174.600 0.016 0.000 1.031 65 S CA 1.396 59.595 58.200 -0.001 0.000 0.984 65 S CB -0.137 63.062 63.200 -0.002 0.000 0.874 65 S HN 0.455 nan 8.310 nan 0.000 0.451 66 N N 1.535 120.245 118.700 0.016 0.000 2.091 66 N HA -0.119 4.621 4.740 0.000 0.000 0.193 66 N C 1.536 177.084 175.510 0.062 0.000 1.021 66 N CA 1.752 54.822 53.050 0.032 0.000 0.862 66 N CB -0.848 37.657 38.487 0.030 0.000 1.018 66 N HN 0.556 nan 8.380 nan 0.000 0.429 67 V N -1.863 118.111 119.914 0.100 0.000 3.499 67 V HA 0.245 4.365 4.120 0.000 0.000 0.308 67 V C 1.690 177.911 176.094 0.211 0.000 1.319 67 V CA 0.281 62.703 62.300 0.203 0.000 1.194 67 V CB -0.421 31.578 31.823 0.293 0.000 1.072 67 V HN 0.055 nan 8.190 nan 0.000 0.426 68 K N 0.794 121.256 120.400 0.104 0.000 2.155 68 K HA -0.033 4.287 4.320 0.000 0.000 0.203 68 K C 2.120 178.737 176.600 0.028 0.000 1.052 68 K CA 0.990 57.317 56.287 0.066 0.000 0.948 68 K CB -0.012 32.497 32.500 0.015 0.000 0.728 68 K HN 0.477 nan 8.250 nan 0.000 0.448 69 K N 0.544 120.949 120.400 0.009 0.000 2.009 69 K HA -0.235 4.085 4.320 0.000 0.000 0.210 69 K C 2.075 178.626 176.600 -0.082 0.000 1.049 69 K CA 1.912 58.178 56.287 -0.034 0.000 0.929 69 K CB -0.075 32.406 32.500 -0.031 0.000 0.714 69 K HN 0.318 nan 8.250 nan 0.000 0.440 70 E N -0.401 119.723 120.200 -0.126 0.000 2.190 70 E HA -0.077 4.273 4.350 0.000 0.000 0.191 70 E C -0.234 176.040 176.600 -0.544 0.000 0.978 70 E CA 0.401 56.579 56.400 -0.371 0.000 0.839 70 E CB 0.339 29.727 29.700 -0.519 0.000 0.787 70 E HN 0.241 nan 8.360 nan 0.000 0.473 71 Y N -0.252 120.073 120.300 0.040 0.000 2.915 71 Y HA 0.311 4.861 4.550 0.000 0.000 0.350 71 Y C -2.124 173.822 175.900 0.078 0.000 1.061 71 Y CA -2.500 55.649 58.100 0.081 0.000 1.179 71 Y CB 1.178 39.690 38.460 0.086 0.000 1.180 71 Y HN 0.107 nan 8.280 nan 0.000 0.605 72 P HA -0.161 nan 4.420 nan 0.000 0.216 72 P C -0.447 176.791 177.300 -0.104 0.000 1.153 72 P CA 1.479 64.539 63.100 -0.067 0.000 0.848 72 P CB 0.106 31.641 31.700 -0.275 0.000 0.787 73 Y N 0.403 120.735 120.300 0.052 0.000 2.486 73 Y HA 0.257 4.807 4.550 0.000 0.000 0.348 73 Y C 1.129 177.052 175.900 0.039 0.000 1.000 73 Y CA -0.254 57.867 58.100 0.035 0.000 1.253 73 Y CB -0.051 38.432 38.460 0.038 0.000 1.140 73 Y HN 0.008 nan 8.280 nan 0.000 0.526 74 Q N 1.153 121.010 119.800 0.094 0.000 2.496 74 Q HA 0.607 4.948 4.340 0.000 0.000 0.286 74 Q C -0.486 175.493 176.000 -0.036 0.000 1.103 74 Q CA -1.246 54.587 55.803 0.050 0.000 0.813 74 Q CB 2.375 31.130 28.738 0.028 0.000 1.444 74 Q HN 0.667 nan 8.270 nan 0.000 0.443 75 T N -2.561 111.950 114.554 -0.072 0.000 2.940 75 T HA 0.670 5.020 4.350 0.000 0.000 0.288 75 T C -2.516 171.985 174.700 -0.331 0.000 1.045 75 T CA -2.027 59.909 62.100 -0.275 0.000 1.018 75 T CB 1.257 70.018 68.868 -0.179 0.000 1.151 75 T HN 0.195 nan 8.240 nan 0.000 0.529 76 P HA 0.319 nan 4.420 nan 0.000 0.275 76 P C -0.683 176.645 177.300 0.046 0.000 1.270 76 P CA -0.698 62.186 63.100 -0.360 0.000 0.791 76 P CB 0.206 31.549 31.700 -0.594 0.000 1.089 77 V N 1.451 121.473 119.914 0.180 0.000 2.488 77 V HA 0.043 4.163 4.120 0.000 0.000 0.277 77 V C 0.603 176.958 176.094 0.435 0.000 1.046 77 V CA -0.568 61.889 62.300 0.262 0.000 0.986 77 V CB 0.386 32.296 31.823 0.146 0.000 0.989 77 V HN 0.391 nan 8.190 nan 0.000 0.475 78 L N 6.103 127.567 121.223 0.402 0.000 2.678 78 L HA 0.293 4.633 4.340 0.000 0.000 0.285 78 L C 1.274 178.230 176.870 0.143 0.000 1.233 78 L CA 1.722 56.677 54.840 0.191 0.000 0.920 78 L CB -0.333 41.749 42.059 0.038 0.000 1.176 78 L HN 1.041 nan 8.230 nan 0.000 0.495 79 G N 3.408 112.255 108.800 0.079 0.000 2.166 79 G HA2 -0.396 3.564 3.960 0.000 0.000 0.260 79 G HA3 -0.396 3.564 3.960 0.000 0.000 0.260 79 G C 1.216 176.244 174.900 0.213 0.000 0.986 79 G CA 0.859 46.047 45.100 0.146 0.000 0.683 79 G HN 0.894 nan 8.290 nan 0.000 0.527 80 R N 0.412 121.086 120.500 0.289 0.000 2.057 80 R HA 0.317 4.657 4.340 0.000 0.000 0.224 80 R C 1.608 178.081 176.300 0.288 0.000 1.136 80 R CA 1.784 58.028 56.100 0.239 0.000 0.968 80 R CB 0.002 30.427 30.300 0.207 0.000 0.863 80 R HN 0.867 nan 8.270 nan 0.000 0.433 81 S N -1.977 113.941 115.700 0.364 0.000 2.671 81 S HA 0.162 4.632 4.470 0.000 0.000 0.277 81 S C -0.194 174.561 174.600 0.258 0.000 1.165 81 S CA -0.971 57.419 58.200 0.317 0.000 0.822 81 S CB 1.748 65.066 63.200 0.196 0.000 1.150 81 S HN 0.254 nan 8.310 nan 0.000 0.479 82 Q N 0.684 120.516 119.800 0.053 0.000 2.360 82 Q HA 0.234 4.574 4.340 0.000 0.000 0.202 82 Q C -0.132 175.953 176.000 0.142 0.000 0.915 82 Q CA 0.070 55.835 55.803 -0.063 0.000 0.943 82 Q CB 0.211 28.784 28.738 -0.275 0.000 1.064 82 Q HN 0.660 nan 8.270 nan 0.000 0.511 83 S N -0.134 115.655 115.700 0.149 0.000 2.562 83 S HA 0.497 4.967 4.470 0.000 0.000 0.275 83 S C 1.065 175.651 174.600 -0.023 0.000 1.281 83 S CA -0.015 58.226 58.200 0.069 0.000 1.045 83 S CB 1.426 64.645 63.200 0.031 0.000 0.962 83 S HN 0.500 nan 8.310 nan 0.000 0.503 84 G N 0.839 109.594 108.800 -0.075 0.000 2.176 84 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 84 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 84 G C -0.369 174.344 174.900 -0.312 0.000 0.979 84 G CA -0.337 44.628 45.100 -0.225 0.000 0.641 84 G HN 0.652 nan 8.290 nan 0.000 0.530 85 W N 0.713 122.011 121.300 -0.004 0.000 2.433 85 W HA 0.632 5.292 4.660 -0.000 0.000 0.315 85 W C 0.717 177.242 176.519 0.011 0.000 1.087 85 W CA -0.773 56.574 57.345 0.002 0.000 1.205 85 W CB 1.144 30.585 29.460 -0.032 0.000 1.288 85 W HN -0.082 nan 8.180 nan 0.000 0.504 86 D N 1.375 121.958 120.400 0.305 0.000 2.263 86 D HA -0.085 4.555 4.640 0.000 0.000 0.208 86 D C 0.227 176.633 176.300 0.177 0.000 0.971 86 D CA 1.448 55.571 54.000 0.204 0.000 0.867 86 D CB 0.350 41.272 40.800 0.203 0.000 0.929 86 D HN 0.241 nan 8.370 nan 0.000 0.492 87 K N -1.309 119.209 120.400 0.196 0.000 2.589 87 K HA 0.239 4.559 4.320 0.000 0.000 0.265 87 K C -1.696 174.901 176.600 -0.006 0.000 0.935 87 K CA -0.406 55.939 56.287 0.097 0.000 0.850 87 K CB 1.860 34.434 32.500 0.123 0.000 1.372 87 K HN -0.290 nan 8.250 nan 0.000 0.420 88 T N 3.046 117.541 114.554 -0.098 0.000 3.009 88 T HA 0.235 4.585 4.350 0.000 0.000 0.346 88 T C -1.041 173.522 174.700 -0.228 0.000 1.092 88 T CA -0.800 61.147 62.100 -0.256 0.000 1.080 88 T CB 0.559 69.208 68.868 -0.364 0.000 1.037 88 T HN 0.576 nan 8.240 nan 0.000 0.487 89 E N 1.852 121.893 120.200 -0.264 0.000 2.299 89 E HA 0.810 5.160 4.350 0.000 0.000 0.260 89 E C 0.410 176.673 176.600 -0.562 0.000 0.944 89 E CA -1.310 54.926 56.400 -0.272 0.000 0.815 89 E CB 1.777 31.416 29.700 -0.101 0.000 1.252 89 E HN 0.686 nan 8.360 nan 0.000 0.418 90 G N 0.397 108.892 108.800 -0.508 0.000 2.660 90 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 90 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 90 G C -0.310 174.453 174.900 -0.230 0.000 1.345 90 G CA -0.208 44.562 45.100 -0.549 0.000 0.877 90 G HN 0.472 nan 8.290 nan 0.000 0.549 91 S N 0.517 116.133 115.700 -0.139 0.000 3.697 91 S HA 0.300 4.770 4.470 0.000 0.000 0.207 91 S C 0.196 174.768 174.600 -0.047 0.000 1.459 91 S CA 0.078 58.245 58.200 -0.054 0.000 1.122 91 S CB -0.405 62.785 63.200 -0.016 0.000 1.311 91 S HN 0.740 nan 8.310 nan 0.000 0.487 92 Y N 2.390 122.590 120.300 -0.166 0.000 2.620 92 Y HA 0.225 4.775 4.550 0.000 0.000 0.330 92 Y C 0.430 176.277 175.900 -0.089 0.000 1.186 92 Y CA 0.352 58.364 58.100 -0.147 0.000 1.467 92 Y CB 0.345 38.700 38.460 -0.176 0.000 1.262 92 Y HN 0.275 nan 8.280 nan 0.000 0.550 93 S N 3.387 118.699 115.700 -0.647 0.000 2.513 93 S HA 0.392 4.862 4.470 0.000 0.000 0.299 93 S C 0.254 174.461 174.600 -0.655 0.000 1.087 93 S CA -0.536 57.395 58.200 -0.449 0.000 1.012 93 S CB 1.727 64.782 63.200 -0.241 0.000 1.044 93 S HN 0.821 nan 8.310 nan 0.000 0.485 94 S N 1.535 117.075 115.700 -0.268 0.000 2.458 94 S HA 0.001 4.471 4.470 0.000 0.000 0.223 94 S C 1.633 176.169 174.600 -0.107 0.000 1.019 94 S CA 1.017 59.139 58.200 -0.131 0.000 0.937 94 S CB -0.027 63.201 63.200 0.048 0.000 0.788 94 S HN 0.937 nan 8.310 nan 0.000 0.511 95 T N 0.932 115.425 114.554 -0.103 0.000 3.235 95 T HA 0.289 4.639 4.350 0.000 0.000 0.251 95 T C 0.379 175.024 174.700 -0.091 0.000 1.060 95 T CA -0.364 61.691 62.100 -0.074 0.000 0.949 95 T CB -0.806 68.030 68.868 -0.053 0.000 1.020 95 T HN 0.129 nan 8.240 nan 0.000 0.564 96 V N -1.839 118.000 119.914 -0.125 0.000 2.837 96 V HA 0.893 5.013 4.120 0.000 0.000 0.310 96 V C 1.713 177.744 176.094 -0.105 0.000 1.059 96 V CA -0.676 61.552 62.300 -0.120 0.000 1.004 96 V CB 0.548 32.285 31.823 -0.143 0.000 1.045 96 V HN 0.195 nan 8.190 nan 0.000 0.465 97 A N 1.166 123.922 122.820 -0.108 0.000 1.845 97 A HA 0.038 4.358 4.320 0.000 0.000 0.215 97 A C 1.176 178.703 177.584 -0.095 0.000 1.195 97 A CA 1.865 53.840 52.037 -0.103 0.000 0.616 97 A CB -0.448 18.473 19.000 -0.131 0.000 0.832 97 A HN 1.001 nan 8.150 nan 0.000 0.443 98 E N -0.809 119.319 120.200 -0.120 0.000 2.339 98 E HA 0.451 4.801 4.350 0.000 0.000 0.262 98 E C -0.977 175.603 176.600 -0.034 0.000 0.934 98 E CA -0.387 55.951 56.400 -0.104 0.000 0.802 98 E CB 1.299 30.831 29.700 -0.280 0.000 1.275 98 E HN 0.485 nan 8.360 nan 0.000 0.427 99 D N -0.373 120.081 120.400 0.090 0.000 2.469 99 D HA 0.302 4.943 4.640 0.000 0.000 0.278 99 D C 1.024 177.487 176.300 0.271 0.000 1.231 99 D CA -0.295 53.796 54.000 0.151 0.000 1.075 99 D CB 0.088 41.003 40.800 0.191 0.000 1.121 99 D HN 0.457 nan 8.370 nan 0.000 0.571 100 G N -2.478 106.462 108.800 0.234 0.000 2.712 100 G HA2 0.289 4.249 3.960 0.000 0.000 0.212 100 G HA3 0.289 4.249 3.960 0.000 0.000 0.212 100 G C 1.210 176.300 174.900 0.318 0.000 1.142 100 G CA 0.015 45.271 45.100 0.260 0.000 0.789 100 G HN 1.080 nan 8.290 nan 0.000 0.535 101 G N -0.971 107.954 108.800 0.208 0.000 2.258 101 G HA2 -0.203 3.757 3.960 0.000 0.000 0.274 101 G HA3 -0.203 3.757 3.960 0.000 0.000 0.274 101 G C 0.024 174.853 174.900 -0.117 0.000 1.021 101 G CA 0.447 45.407 45.100 -0.233 0.000 0.798 101 G HN 0.779 nan 8.290 nan 0.000 0.507 102 V N -0.124 119.827 119.914 0.062 0.000 2.448 102 V HA 0.891 5.011 4.120 0.000 0.000 0.295 102 V C 0.372 176.571 176.094 0.174 0.000 1.025 102 V CA -0.053 62.316 62.300 0.114 0.000 0.859 102 V CB 1.628 33.538 31.823 0.145 0.000 0.988 102 V HN 1.319 nan 8.190 nan 0.000 0.431 103 A N 5.513 128.452 122.820 0.198 0.000 2.539 103 A HA 0.934 5.254 4.320 0.000 0.000 0.296 103 A C -1.298 176.414 177.584 0.213 0.000 1.073 103 A CA -0.548 51.625 52.037 0.227 0.000 0.700 103 A CB 1.579 20.694 19.000 0.191 0.000 1.296 103 A HN 0.702 nan 8.150 nan 0.000 0.405 104 I N 1.770 122.440 120.570 0.168 0.000 2.436 104 I HA 0.523 4.693 4.170 0.000 0.000 0.289 104 I C -0.060 176.108 176.117 0.085 0.000 1.010 104 I CA -0.998 60.356 61.300 0.090 0.000 1.098 104 I CB 1.946 39.991 38.000 0.075 0.000 1.266 104 I HN 0.627 nan 8.210 nan 0.000 0.434 105 V N 2.425 122.365 119.914 0.044 0.000 3.093 105 V HA 0.891 5.012 4.120 0.000 0.000 0.320 105 V C -0.316 175.818 176.094 0.067 0.000 1.093 105 V CA -0.385 61.963 62.300 0.080 0.000 1.016 105 V CB 1.900 33.792 31.823 0.115 0.000 1.096 105 V HN 0.783 nan 8.190 nan 0.000 0.452 106 S N 0.383 116.228 115.700 0.242 0.000 2.542 106 S HA 0.406 4.876 4.470 0.000 0.000 0.276 106 S C 0.137 174.994 174.600 0.428 0.000 1.148 106 S CA -0.156 58.226 58.200 0.303 0.000 0.886 106 S CB 2.022 65.322 63.200 0.167 0.000 1.109 106 S HN 1.084 nan 8.310 nan 0.000 0.458 107 K N 2.307 122.961 120.400 0.423 0.000 2.103 107 K HA 0.126 4.446 4.320 0.000 0.000 0.204 107 K C -0.287 176.277 176.600 -0.059 0.000 1.052 107 K CA 1.170 57.541 56.287 0.141 0.000 0.945 107 K CB -0.061 32.456 32.500 0.028 0.000 0.722 107 K HN 0.661 nan 8.250 nan 0.000 0.443 108 Y N 0.473 120.703 120.300 -0.118 0.000 2.488 108 Y HA 0.324 4.874 4.550 0.000 0.000 0.325 108 Y C -2.116 173.317 175.900 -0.778 0.000 1.204 108 Y CA -3.349 54.533 58.100 -0.362 0.000 1.229 108 Y CB 0.730 39.062 38.460 -0.213 0.000 1.274 108 Y HN -0.055 nan 8.280 nan 0.000 0.493 109 P HA 0.048 nan 4.420 nan 0.000 0.268 109 P C -0.712 176.397 177.300 -0.317 0.000 1.204 109 P CA 0.404 62.885 63.100 -1.032 0.000 0.768 109 P CB 0.417 31.849 31.700 -0.448 0.000 0.842 110 I N 3.998 124.528 120.570 -0.068 0.000 2.291 110 I HA 0.135 4.305 4.170 0.000 0.000 0.290 110 I C 1.438 177.576 176.117 0.035 0.000 1.050 110 I CA -0.108 61.198 61.300 0.009 0.000 1.245 110 I CB 0.592 38.637 38.000 0.076 0.000 1.405 110 I HN 0.305 nan 8.210 nan 0.000 0.478 111 K N 4.002 124.406 120.400 0.005 0.000 2.296 111 K HA 0.049 4.369 4.320 0.000 0.000 0.200 111 K C 0.471 177.120 176.600 0.082 0.000 1.048 111 K CA 0.788 57.099 56.287 0.040 0.000 0.966 111 K CB 0.350 32.865 32.500 0.025 0.000 0.754 111 K HN 0.550 nan 8.250 nan 0.000 0.466 112 E N 0.963 121.219 120.200 0.092 0.000 2.321 112 E HA 0.117 4.467 4.350 0.000 0.000 0.281 112 E C -1.835 174.875 176.600 0.183 0.000 0.910 112 E CA -0.721 55.783 56.400 0.173 0.000 0.770 112 E CB 1.341 31.205 29.700 0.274 0.000 1.225 112 E HN -0.043 nan 8.360 nan 0.000 0.417 113 K N 4.886 125.436 120.400 0.250 0.000 2.426 113 K HA 0.602 4.922 4.320 0.000 0.000 0.254 113 K C -0.801 176.120 176.600 0.535 0.000 0.936 113 K CA -0.750 55.747 56.287 0.350 0.000 0.801 113 K CB 1.554 34.199 32.500 0.242 0.000 1.139 113 K HN 0.351 nan 8.250 nan 0.000 0.424 114 I N 2.892 123.793 120.570 0.550 0.000 2.582 114 I HA 0.170 4.340 4.170 0.000 0.000 0.292 114 I C -0.518 175.559 176.117 -0.066 0.000 1.066 114 I CA -0.972 60.529 61.300 0.335 0.000 1.053 114 I CB 2.563 40.815 38.000 0.420 0.000 1.241 114 I HN 0.743 nan 8.210 nan 0.000 0.421 115 Q N 5.249 124.705 119.800 -0.573 0.000 2.248 115 Q HA 0.552 4.892 4.340 0.000 0.000 0.263 115 Q C -1.185 174.384 176.000 -0.717 0.000 1.007 115 Q CA -0.715 54.519 55.803 -0.948 0.000 0.877 115 Q CB 2.845 30.577 28.738 -1.677 0.000 1.315 115 Q HN 0.577 nan 8.270 nan 0.000 0.454 116 H N 1.024 119.495 119.070 -0.999 0.000 3.096 116 H HA 0.334 4.890 4.556 0.000 0.000 0.335 116 H C -1.892 172.919 175.328 -0.862 0.000 0.990 116 H CA -0.457 54.994 56.048 -0.995 0.000 1.393 116 H CB 1.767 30.491 29.762 -1.731 0.000 1.742 116 H HN 0.558 nan 8.280 nan 0.000 0.501 117 V N 6.565 126.168 119.914 -0.518 0.000 2.432 117 V HA 0.152 4.272 4.120 0.000 0.000 0.275 117 V C 0.268 176.286 176.094 -0.126 0.000 1.043 117 V CA -0.504 61.603 62.300 -0.321 0.000 0.925 117 V CB 0.273 31.985 31.823 -0.184 0.000 0.985 117 V HN 0.460 nan 8.190 nan 0.000 0.466 118 F N 3.905 123.921 119.950 0.111 0.000 2.602 118 F HA 0.119 4.646 4.527 0.000 0.000 0.367 118 F C 1.566 177.414 175.800 0.079 0.000 1.126 118 F CA 0.017 58.114 58.000 0.160 0.000 1.321 118 F CB 0.257 39.327 39.000 0.116 0.000 1.094 118 F HN 0.497 nan 8.300 nan 0.000 0.594 119 K N 0.679 121.264 120.400 0.308 0.000 2.167 119 K HA 0.024 4.344 4.320 0.000 0.000 0.203 119 K C 0.418 177.092 176.600 0.124 0.000 1.052 119 K CA 0.767 57.148 56.287 0.157 0.000 0.956 119 K CB -0.017 32.564 32.500 0.135 0.000 0.735 119 K HN 0.497 nan 8.250 nan 0.000 0.451 120 S N 0.356 116.135 115.700 0.131 0.000 2.585 120 S HA 0.558 5.028 4.470 0.000 0.000 0.277 120 S C 0.050 174.698 174.600 0.081 0.000 1.241 120 S CA -0.857 57.386 58.200 0.072 0.000 1.041 120 S CB 1.907 65.116 63.200 0.016 0.000 0.987 120 S HN 0.339 nan 8.310 nan 0.000 0.512 121 G N 0.019 108.860 108.800 0.069 0.000 2.760 121 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 121 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 121 G C -1.046 173.901 174.900 0.077 0.000 1.427 121 G CA -0.504 44.638 45.100 0.070 0.000 1.109 121 G HN 0.855 nan 8.290 nan 0.000 0.553 122 c N 1.437 120.085 118.600 0.080 0.000 2.382 122 c HA 0.817 5.387 4.570 0.000 0.000 0.363 122 c C 1.588 175.733 174.090 0.093 0.000 1.213 122 c CA 0.581 56.971 56.329 0.102 0.000 2.363 122 c CB 0.166 42.742 42.510 0.110 0.000 2.397 122 c HN 1.155 nan 8.230 nan 0.000 0.573 123 G N 2.269 111.128 108.800 0.098 0.000 2.583 123 G HA2 0.182 4.142 3.960 0.000 0.000 0.230 123 G HA3 0.182 4.142 3.960 0.000 0.000 0.230 123 G C 0.328 175.388 174.900 0.266 0.000 1.249 123 G CA 0.817 46.007 45.100 0.151 0.000 0.857 123 G HN 1.109 nan 8.290 nan 0.000 0.569 124 F N -0.577 119.366 119.950 -0.011 0.000 2.574 124 F HA -0.281 4.246 4.527 0.000 0.000 0.630 124 F C 1.736 177.516 175.800 -0.034 0.000 0.496 124 F CA 2.227 60.217 58.000 -0.016 0.000 0.836 124 F CB -0.742 38.256 39.000 -0.003 0.000 1.679 124 F HN 0.551 nan 8.300 nan 0.000 0.260 125 D N -0.340 120.152 120.400 0.153 0.000 2.367 125 D HA 0.032 4.672 4.640 0.000 0.000 0.207 125 D C 1.688 178.006 176.300 0.029 0.000 1.034 125 D CA 1.071 55.109 54.000 0.063 0.000 0.861 125 D CB -0.210 40.626 40.800 0.060 0.000 0.943 125 D HN 0.516 nan 8.370 nan 0.000 0.515 126 N N -0.063 118.656 118.700 0.033 0.000 2.325 126 N HA -0.107 4.633 4.740 0.000 0.000 0.182 126 N C 0.265 175.763 175.510 -0.021 0.000 1.088 126 N CA 0.175 53.238 53.050 0.021 0.000 0.879 126 N CB 0.039 38.550 38.487 0.040 0.000 0.983 126 N HN -0.148 nan 8.380 nan 0.000 0.471 127 D N 1.258 121.626 120.400 -0.053 0.000 2.977 127 D HA 0.077 4.717 4.640 0.000 0.000 0.241 127 D C -0.681 175.555 176.300 -0.107 0.000 1.206 127 D CA 0.036 53.979 54.000 -0.096 0.000 0.902 127 D CB -0.570 40.141 40.800 -0.149 0.000 1.131 127 D HN 0.402 nan 8.370 nan 0.000 0.447 128 S N -0.501 115.151 115.700 -0.081 0.000 2.595 128 S HA 0.287 4.757 4.470 0.000 0.000 0.270 128 S C -0.333 174.234 174.600 -0.056 0.000 1.145 128 S CA -1.027 57.125 58.200 -0.081 0.000 0.825 128 S CB 0.700 63.849 63.200 -0.086 0.000 1.107 128 S HN -0.030 nan 8.310 nan 0.000 0.461 129 N N 1.048 119.712 118.700 -0.059 0.000 2.378 129 N HA 0.230 4.970 4.740 0.000 0.000 0.243 129 N C -0.529 174.962 175.510 -0.032 0.000 1.137 129 N CA -0.158 52.842 53.050 -0.083 0.000 0.862 129 N CB -0.008 38.382 38.487 -0.162 0.000 1.116 129 N HN 0.516 nan 8.380 nan 0.000 0.499 130 K N 0.157 120.589 120.400 0.053 0.000 2.561 130 K HA 0.160 4.480 4.320 0.000 0.000 0.280 130 K C 0.940 177.506 176.600 -0.057 0.000 0.975 130 K CA 0.560 56.915 56.287 0.113 0.000 1.024 130 K CB 0.372 32.992 32.500 0.201 0.000 0.883 130 K HN 0.325 nan 8.250 nan 0.000 0.496 131 G N 1.446 110.055 108.800 -0.319 0.000 2.435 131 G HA2 0.386 4.346 3.960 0.000 0.000 0.228 131 G HA3 0.386 4.346 3.960 0.000 0.000 0.228 131 G C -1.801 172.730 174.900 -0.615 0.000 1.198 131 G CA -0.731 43.611 45.100 -1.263 0.000 0.948 131 G HN 0.552 nan 8.290 nan 0.000 0.487 132 F N -0.914 118.686 119.950 -0.584 0.000 2.626 132 F HA 0.858 5.385 4.527 0.000 0.000 0.311 132 F C -0.946 174.723 175.800 -0.219 0.000 1.088 132 F CA -1.492 56.350 58.000 -0.264 0.000 0.949 132 F CB 1.942 40.825 39.000 -0.195 0.000 1.322 132 F HN 0.401 nan 8.300 nan 0.000 0.461 133 V N 2.761 122.746 119.914 0.118 0.000 2.417 133 V HA 0.341 4.461 4.120 0.000 0.000 0.291 133 V C -1.233 175.036 176.094 0.291 0.000 1.024 133 V CA -0.763 61.599 62.300 0.103 0.000 0.861 133 V CB 1.318 33.276 31.823 0.226 0.000 0.985 133 V HN 0.843 nan 8.190 nan 0.000 0.436 134 Y N 4.183 124.584 120.300 0.168 0.000 2.360 134 Y HA 0.725 5.275 4.550 0.000 0.000 0.337 134 Y C 0.201 176.271 175.900 0.283 0.000 1.039 134 Y CA -0.395 57.861 58.100 0.261 0.000 1.109 134 Y CB 1.928 40.592 38.460 0.340 0.000 1.201 134 Y HN 0.738 nan 8.280 nan 0.000 0.458 135 T N 3.813 117.994 114.554 -0.621 0.000 2.921 135 T HA 0.341 4.691 4.350 0.000 0.000 0.297 135 T C -1.335 172.920 174.700 -0.740 0.000 1.013 135 T CA -1.166 60.623 62.100 -0.517 0.000 0.990 135 T CB 1.490 70.270 68.868 -0.147 0.000 1.023 135 T HN 0.763 nan 8.240 nan 0.000 0.447 136 K N 3.944 124.055 120.400 -0.481 0.000 2.234 136 K HA 0.594 4.914 4.320 0.000 0.000 0.277 136 K C -1.017 175.451 176.600 -0.220 0.000 1.038 136 K CA -0.817 55.290 56.287 -0.300 0.000 0.888 136 K CB 0.557 33.074 32.500 0.028 0.000 1.091 136 K HN 0.692 nan 8.250 nan 0.000 0.467 137 I N 3.067 123.477 120.570 -0.267 0.000 2.530 137 I HA 0.211 4.381 4.170 0.000 0.000 0.297 137 I C -0.440 175.573 176.117 -0.174 0.000 1.011 137 I CA -0.836 60.357 61.300 -0.178 0.000 1.107 137 I CB 2.079 39.988 38.000 -0.152 0.000 1.285 137 I HN 0.671 nan 8.210 nan 0.000 0.436 138 E N 6.689 126.815 120.200 -0.123 0.000 2.073 138 E HA 0.264 4.614 4.350 0.000 0.000 0.269 138 E C -0.918 175.643 176.600 -0.065 0.000 0.917 138 E CA -0.720 55.626 56.400 -0.090 0.000 0.757 138 E CB 1.044 30.714 29.700 -0.050 0.000 1.111 138 E HN 0.452 nan 8.360 nan 0.000 0.410 139 K N 4.517 124.835 120.400 -0.137 0.000 2.394 139 K HA 0.263 4.583 4.320 0.000 0.000 0.260 139 K C -0.695 175.854 176.600 -0.085 0.000 0.967 139 K CA -0.386 55.772 56.287 -0.216 0.000 0.855 139 K CB 0.475 32.558 32.500 -0.695 0.000 1.101 139 K HN 0.711 nan 8.250 nan 0.000 0.433 140 N N 3.586 122.311 118.700 0.042 0.000 2.725 140 N HA -0.262 4.478 4.740 0.000 0.000 0.251 140 N C 0.519 176.036 175.510 0.012 0.000 1.031 140 N CA 0.453 53.526 53.050 0.038 0.000 0.720 140 N CB -0.896 37.604 38.487 0.022 0.000 0.930 140 N HN 1.100 nan 8.380 nan 0.000 0.543 141 G N -0.884 107.923 108.800 0.013 0.000 2.347 141 G HA2 -0.391 3.569 3.960 0.000 0.000 0.247 141 G HA3 -0.391 3.569 3.960 0.000 0.000 0.247 141 G C 0.159 175.060 174.900 0.002 0.000 1.037 141 G CA 0.935 46.041 45.100 0.010 0.000 0.622 141 G HN 0.453 nan 8.290 nan 0.000 0.521 142 K N 0.847 121.240 120.400 -0.011 0.000 2.144 142 K HA 0.417 4.737 4.320 0.000 0.000 0.270 142 K C -0.072 176.508 176.600 -0.034 0.000 1.005 142 K CA -0.476 55.805 56.287 -0.011 0.000 0.932 142 K CB 0.732 33.227 32.500 -0.008 0.000 1.021 142 K HN 0.337 nan 8.250 nan 0.000 0.462 143 N N 0.703 119.394 118.700 -0.015 0.000 2.455 143 N HA 0.284 5.024 4.740 0.000 0.000 0.280 143 N C -1.348 174.104 175.510 -0.097 0.000 1.055 143 N CA -0.458 52.548 53.050 -0.074 0.000 0.961 143 N CB 1.533 40.012 38.487 -0.012 0.000 1.121 143 N HN 0.096 nan 8.380 nan 0.000 0.476 144 V N 3.003 122.770 119.914 -0.246 0.000 3.040 144 V HA 0.434 4.554 4.120 0.000 0.000 0.312 144 V C -1.420 174.445 176.094 -0.380 0.000 1.115 144 V CA -0.549 61.672 62.300 -0.132 0.000 0.998 144 V CB 2.083 33.903 31.823 -0.006 0.000 1.042 144 V HN 0.734 nan 8.190 nan 0.000 0.433 145 H N 3.352 122.494 119.070 0.121 0.000 2.689 145 H HA 0.586 5.142 4.556 0.000 0.000 0.346 145 H C -1.381 174.035 175.328 0.147 0.000 1.037 145 H CA -0.476 55.626 56.048 0.091 0.000 1.234 145 H CB 2.029 31.908 29.762 0.196 0.000 1.572 145 H HN 0.433 nan 8.280 nan 0.000 0.524 146 V N 5.428 125.410 119.914 0.113 0.000 2.487 146 V HA 0.331 4.451 4.120 0.000 0.000 0.298 146 V C 0.175 176.348 176.094 0.131 0.000 1.028 146 V CA -0.549 61.827 62.300 0.126 0.000 0.860 146 V CB 2.003 33.828 31.823 0.003 0.000 0.991 146 V HN 0.602 nan 8.190 nan 0.000 0.427 147 I N 4.085 124.775 120.570 0.200 0.000 2.382 147 I HA 0.559 4.729 4.170 0.000 0.000 0.286 147 I C 0.764 176.985 176.117 0.173 0.000 1.002 147 I CA -0.244 61.186 61.300 0.218 0.000 1.135 147 I CB 1.762 39.873 38.000 0.185 0.000 1.288 147 I HN 0.725 nan 8.210 nan 0.000 0.448 148 G N 3.279 112.188 108.800 0.181 0.000 2.367 148 G HA2 0.592 4.552 3.960 0.000 0.000 0.314 148 G HA3 0.592 4.552 3.960 0.000 0.000 0.314 148 G C -0.674 174.357 174.900 0.219 0.000 1.130 148 G CA -0.191 45.007 45.100 0.163 0.000 0.864 148 G HN 0.480 nan 8.290 nan 0.000 0.486 149 T N -1.025 113.666 114.554 0.228 0.000 2.853 149 T HA 0.508 4.858 4.350 0.000 0.000 0.311 149 T C -1.694 173.216 174.700 0.351 0.000 1.307 149 T CA -0.734 61.550 62.100 0.306 0.000 1.019 149 T CB 1.639 70.730 68.868 0.371 0.000 1.264 149 T HN 0.699 nan 8.240 nan 0.000 0.497 150 H N 2.461 121.690 119.070 0.265 0.000 3.108 150 H HA 0.416 4.972 4.556 0.000 0.000 0.301 150 H C 0.277 175.796 175.328 0.318 0.000 1.139 150 H CA -0.569 55.620 56.048 0.235 0.000 1.552 150 H CB 0.919 30.782 29.762 0.168 0.000 1.663 150 H HN 0.922 nan 8.280 nan 0.000 0.517 151 T N 1.072 115.751 114.554 0.209 0.000 2.689 151 T HA -0.016 4.334 4.350 0.000 0.000 0.308 151 T C 0.662 175.295 174.700 -0.111 0.000 1.021 151 T CA -0.742 61.387 62.100 0.048 0.000 0.973 151 T CB 0.949 69.794 68.868 -0.039 0.000 1.113 151 T HN 0.582 nan 8.240 nan 0.000 0.522 152 Q N 0.793 120.521 119.800 -0.121 0.000 2.269 152 Q HA 0.184 4.524 4.340 0.000 0.000 0.300 152 Q C -0.386 175.571 176.000 -0.072 0.000 1.070 152 Q CA 0.444 56.193 55.803 -0.090 0.000 0.957 152 Q CB -0.140 28.547 28.738 -0.086 0.000 1.131 152 Q HN 0.693 nan 8.270 nan 0.000 0.377 153 S N 3.620 119.284 115.700 -0.060 0.000 2.601 153 S HA 0.140 4.610 4.470 0.000 0.000 0.271 153 S C -0.614 173.967 174.600 -0.032 0.000 1.305 153 S CA -0.706 57.475 58.200 -0.031 0.000 1.022 153 S CB 0.561 63.763 63.200 0.002 0.000 0.940 153 S HN 0.667 nan 8.310 nan 0.000 0.525 154 E N 1.995 122.162 120.200 -0.054 0.000 2.292 154 E HA 0.092 4.442 4.350 0.000 0.000 0.265 154 E C -0.811 175.757 176.600 -0.052 0.000 1.093 154 E CA 0.111 56.477 56.400 -0.056 0.000 0.922 154 E CB 0.306 29.954 29.700 -0.087 0.000 1.001 154 E HN 0.297 nan 8.360 nan 0.000 0.444 155 D N 1.200 121.580 120.400 -0.033 0.000 2.481 155 D HA 0.181 4.821 4.640 0.000 0.000 0.244 155 D C 0.413 176.676 176.300 -0.060 0.000 1.057 155 D CA -0.597 53.374 54.000 -0.047 0.000 0.848 155 D CB 1.862 42.647 40.800 -0.025 0.000 1.388 155 D HN 0.130 nan 8.370 nan 0.000 0.475 156 S N 2.149 117.791 115.700 -0.096 0.000 2.356 156 S HA -0.134 4.337 4.470 0.000 0.000 0.223 156 S C 1.797 176.341 174.600 -0.092 0.000 1.032 156 S CA 0.695 58.843 58.200 -0.086 0.000 1.005 156 S CB 0.031 63.171 63.200 -0.099 0.000 0.867 156 S HN 0.476 nan 8.310 nan 0.000 0.449 157 R N 0.919 121.332 120.500 -0.145 0.000 2.096 157 R HA -0.045 4.295 4.340 0.000 0.000 0.240 157 R C 1.117 177.394 176.300 -0.040 0.000 1.139 157 R CA 0.477 56.522 56.100 -0.091 0.000 0.952 157 R CB -1.789 28.470 30.300 -0.069 0.000 0.854 157 R HN 0.372 nan 8.270 nan 0.000 0.436 158 c N 1.719 120.305 118.600 -0.024 0.000 2.502 158 c HA 0.125 4.695 4.570 0.000 0.000 0.404 158 c C 1.565 175.637 174.090 -0.030 0.000 1.409 158 c CA -0.760 55.564 56.329 -0.008 0.000 1.648 158 c CB -0.689 41.844 42.510 0.038 0.000 2.571 158 c HN 0.469 nan 8.230 nan 0.000 0.601 159 G N 3.063 111.802 108.800 -0.102 0.000 2.391 159 G HA2 0.386 4.346 3.960 0.000 0.000 0.234 159 G HA3 0.386 4.346 3.960 0.000 0.000 0.234 159 G C 0.371 175.272 174.900 0.001 0.000 1.284 159 G CA 0.119 45.154 45.100 -0.108 0.000 0.873 159 G HN 1.379 nan 8.290 nan 0.000 0.549 160 A N 1.426 124.250 122.820 0.007 0.000 2.526 160 A HA 0.512 4.832 4.320 0.000 0.000 0.267 160 A C 1.697 179.318 177.584 0.061 0.000 1.095 160 A CA 1.186 53.240 52.037 0.028 0.000 0.775 160 A CB -0.590 18.419 19.000 0.015 0.000 1.036 160 A HN 2.611 nan 8.150 nan 0.000 0.510 161 G N 1.761 110.599 108.800 0.063 0.000 2.213 161 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 161 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 161 G C 0.783 175.729 174.900 0.076 0.000 0.992 161 G CA 0.835 45.970 45.100 0.058 0.000 0.632 161 G HN 0.902 nan 8.290 nan 0.000 0.511 162 H N 0.713 119.772 119.070 -0.018 0.000 2.462 162 H HA 0.133 4.689 4.556 0.000 0.000 0.292 162 H C 2.239 177.550 175.328 -0.028 0.000 1.049 162 H CA 1.786 57.822 56.048 -0.020 0.000 1.334 162 H CB 0.112 29.866 29.762 -0.013 0.000 1.404 162 H HN 0.451 nan 8.280 nan 0.000 0.544 163 D N -0.494 119.943 120.400 0.062 0.000 2.144 163 D HA -0.131 4.509 4.640 0.000 0.000 0.199 163 D C 2.224 178.498 176.300 -0.042 0.000 0.984 163 D CA 0.993 54.996 54.000 0.005 0.000 0.834 163 D CB -0.043 40.757 40.800 -0.000 0.000 0.955 163 D HN 0.279 nan 8.370 nan 0.000 0.465 164 R N 0.676 121.149 120.500 -0.044 0.000 2.062 164 R HA -0.017 4.323 4.340 0.000 0.000 0.229 164 R C 1.917 178.154 176.300 -0.106 0.000 1.128 164 R CA 0.984 57.044 56.100 -0.066 0.000 0.960 164 R CB 0.127 30.401 30.300 -0.044 0.000 0.855 164 R HN 0.024 nan 8.270 nan 0.000 0.432 165 K N 0.256 120.574 120.400 -0.137 0.000 2.063 165 K HA -0.135 4.185 4.320 0.000 0.000 0.208 165 K C 2.084 178.563 176.600 -0.203 0.000 1.048 165 K CA 1.670 57.843 56.287 -0.189 0.000 0.928 165 K CB -0.113 32.218 32.500 -0.281 0.000 0.713 165 K HN 0.260 nan 8.250 nan 0.000 0.442 166 I N 0.470 120.913 120.570 -0.213 0.000 2.233 166 I HA -0.243 3.927 4.170 0.000 0.000 0.243 166 I C 2.422 178.425 176.117 -0.189 0.000 1.093 166 I CA 0.999 62.194 61.300 -0.175 0.000 1.380 166 I CB -0.212 37.718 38.000 -0.117 0.000 1.067 166 I HN 0.153 nan 8.210 nan 0.000 0.413 167 R N 0.762 121.158 120.500 -0.173 0.000 2.103 167 R HA -0.214 4.126 4.340 0.000 0.000 0.242 167 R C 2.404 178.578 176.300 -0.209 0.000 1.142 167 R CA 1.696 57.675 56.100 -0.201 0.000 0.960 167 R CB -0.479 29.740 30.300 -0.135 0.000 0.858 167 R HN 0.392 nan 8.270 nan 0.000 0.439 168 A N 1.306 124.027 122.820 -0.165 0.000 1.877 168 A HA -0.199 4.121 4.320 0.000 0.000 0.216 168 A C 1.936 179.431 177.584 -0.148 0.000 1.186 168 A CA 1.407 53.355 52.037 -0.148 0.000 0.620 168 A CB -0.385 18.541 19.000 -0.122 0.000 0.822 168 A HN 0.336 nan 8.150 nan 0.000 0.443 169 E N -0.358 119.755 120.200 -0.144 0.000 2.085 169 E HA -0.267 4.083 4.350 0.000 0.000 0.194 169 E C 2.295 178.815 176.600 -0.134 0.000 0.994 169 E CA 1.538 57.872 56.400 -0.111 0.000 0.801 169 E CB -0.272 29.374 29.700 -0.090 0.000 0.743 169 E HN 0.742 nan 8.360 nan 0.000 0.453 170 Q N 0.031 119.667 119.800 -0.273 0.000 2.084 170 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 170 Q C 2.254 178.058 176.000 -0.327 0.000 0.978 170 Q CA 1.454 56.934 55.803 -0.538 0.000 0.844 170 Q CB -0.086 27.936 28.738 -1.193 0.000 0.898 170 Q HN 0.352 nan 8.270 nan 0.000 0.426 171 M N 0.222 119.669 119.600 -0.254 0.000 2.132 171 M HA -0.149 4.331 4.480 0.000 0.000 0.263 171 M C 1.934 178.163 176.300 -0.119 0.000 1.065 171 M CA 1.413 56.614 55.300 -0.165 0.000 1.122 171 M CB -0.281 32.217 32.600 -0.169 0.000 1.365 171 M HN 0.033 nan 8.290 nan 0.000 0.411 172 K N 0.574 120.913 120.400 -0.101 0.000 2.103 172 K HA -0.169 4.151 4.320 0.000 0.000 0.207 172 K C 1.787 178.375 176.600 -0.020 0.000 1.048 172 K CA 1.330 57.579 56.287 -0.063 0.000 0.930 172 K CB -0.214 32.254 32.500 -0.053 0.000 0.716 172 K HN 0.423 nan 8.250 nan 0.000 0.444 173 E N 0.634 120.845 120.200 0.020 0.000 2.118 173 E HA -0.183 4.167 4.350 0.000 0.000 0.195 173 E C 1.988 178.595 176.600 0.011 0.000 0.992 173 E CA 0.995 57.457 56.400 0.104 0.000 0.804 173 E CB -0.065 29.801 29.700 0.276 0.000 0.741 173 E HN 0.336 nan 8.360 nan 0.000 0.458 174 I N 0.776 121.269 120.570 -0.129 0.000 2.206 174 I HA -0.229 3.942 4.170 0.000 0.000 0.239 174 I C 2.705 178.699 176.117 -0.205 0.000 1.078 174 I CA 1.144 62.167 61.300 -0.461 0.000 1.367 174 I CB -0.435 37.258 38.000 -0.512 0.000 1.078 174 I HN 0.107 nan 8.210 nan 0.000 0.413 175 S N 0.062 115.683 115.700 -0.131 0.000 2.419 175 S HA -0.251 4.219 4.470 0.000 0.000 0.235 175 S C 1.595 176.173 174.600 -0.036 0.000 1.019 175 S CA 1.735 59.886 58.200 -0.082 0.000 0.982 175 S CB -0.454 62.694 63.200 -0.085 0.000 0.789 175 S HN 0.410 nan 8.310 nan 0.000 0.490 176 D N 0.782 121.176 120.400 -0.009 0.000 2.137 176 D HA -0.007 4.633 4.640 0.000 0.000 0.202 176 D C 1.529 177.855 176.300 0.044 0.000 0.970 176 D CA 0.784 54.796 54.000 0.020 0.000 0.837 176 D CB -0.459 40.369 40.800 0.047 0.000 0.981 176 D HN 0.429 nan 8.370 nan 0.000 0.475 177 F N 0.292 120.206 119.950 -0.060 0.000 2.202 177 F HA -0.177 4.350 4.527 0.000 0.000 0.301 177 F C 1.831 177.572 175.800 -0.098 0.000 1.082 177 F CA 1.044 59.025 58.000 -0.032 0.000 1.313 177 F CB -0.020 39.008 39.000 0.048 0.000 1.024 177 F HN -0.122 nan 8.300 nan 0.000 0.495 178 V N 0.606 120.500 119.914 -0.034 0.000 2.407 178 V HA -0.230 3.890 4.120 0.000 0.000 0.245 178 V C 2.299 178.302 176.094 -0.151 0.000 1.041 178 V CA 1.987 64.204 62.300 -0.140 0.000 1.040 178 V CB -0.593 31.183 31.823 -0.078 0.000 0.671 178 V HN 0.249 nan 8.190 nan 0.000 0.455 179 K N 0.523 120.876 120.400 -0.080 0.000 1.985 179 K HA -0.172 4.148 4.320 0.000 0.000 0.210 179 K C 2.083 178.623 176.600 -0.101 0.000 1.047 179 K CA 1.526 57.783 56.287 -0.050 0.000 0.932 179 K CB -0.270 32.209 32.500 -0.034 0.000 0.716 179 K HN 0.369 nan 8.250 nan 0.000 0.439 180 K N 0.848 121.166 120.400 -0.137 0.000 2.515 180 K HA -0.110 4.210 4.320 0.000 0.000 0.196 180 K C 1.742 178.198 176.600 -0.239 0.000 1.038 180 K CA 0.717 56.913 56.287 -0.152 0.000 0.967 180 K CB 0.073 32.503 32.500 -0.117 0.000 0.780 180 K HN -0.075 nan 8.250 nan 0.000 0.483 181 K N 1.043 121.228 120.400 -0.359 0.000 2.426 181 K HA -0.014 4.307 4.320 0.000 0.000 0.193 181 K C 0.047 176.509 176.600 -0.231 0.000 1.028 181 K CA 0.271 56.300 56.287 -0.430 0.000 1.047 181 K CB 0.050 32.112 32.500 -0.730 0.000 0.821 181 K HN -0.025 nan 8.250 nan 0.000 0.513 182 N N 0.791 119.403 118.700 -0.147 0.000 2.758 182 N HA -0.194 4.546 4.740 0.000 0.000 0.248 182 N C -1.183 174.303 175.510 -0.040 0.000 1.076 182 N CA 0.704 53.711 53.050 -0.072 0.000 0.696 182 N CB -1.276 37.172 38.487 -0.066 0.000 0.979 182 N HN 0.283 nan 8.380 nan 0.000 0.550 183 I N 0.817 121.375 120.570 -0.020 0.000 2.474 183 I HA 0.165 4.335 4.170 0.000 0.000 0.287 183 I C -1.576 174.604 176.117 0.106 0.000 1.048 183 I CA -1.486 59.807 61.300 -0.011 0.000 1.383 183 I CB 0.535 38.399 38.000 -0.226 0.000 1.412 183 I HN -0.075 nan 8.210 nan 0.000 0.531 184 P HA 0.042 nan 4.420 nan 0.000 0.264 184 P C 0.180 177.504 177.300 0.039 0.000 1.193 184 P CA -0.066 63.061 63.100 0.045 0.000 0.763 184 P CB 0.424 32.165 31.700 0.068 0.000 0.810 185 K N 2.013 122.353 120.400 -0.100 0.000 2.360 185 K HA -0.145 4.175 4.320 0.000 0.000 0.201 185 K C 1.004 177.573 176.600 -0.051 0.000 1.046 185 K CA 1.305 57.466 56.287 -0.210 0.000 0.940 185 K CB -0.160 32.205 32.500 -0.226 0.000 0.748 185 K HN 0.628 nan 8.250 nan 0.000 0.465 186 D N 0.578 120.984 120.400 0.010 0.000 2.325 186 D HA -0.027 4.613 4.640 0.000 0.000 0.225 186 D C -0.385 175.960 176.300 0.075 0.000 1.096 186 D CA 0.126 54.145 54.000 0.032 0.000 0.844 186 D CB 0.122 40.935 40.800 0.021 0.000 0.925 186 D HN 0.141 nan 8.370 nan 0.000 0.513 187 E N 0.150 120.429 120.200 0.131 0.000 2.199 187 E HA 0.318 4.668 4.350 0.000 0.000 0.269 187 E C -0.597 176.114 176.600 0.186 0.000 0.899 187 E CA -0.746 55.761 56.400 0.179 0.000 0.772 187 E CB 1.720 31.585 29.700 0.274 0.000 1.155 187 E HN -0.076 nan 8.360 nan 0.000 0.408 188 T N 1.350 115.990 114.554 0.143 0.000 2.884 188 T HA 0.197 4.547 4.350 0.000 0.000 0.298 188 T C -0.106 174.628 174.700 0.057 0.000 0.998 188 T CA -0.406 61.712 62.100 0.029 0.000 1.124 188 T CB 0.693 69.512 68.868 -0.081 0.000 0.931 188 T HN 0.102 nan 8.240 nan 0.000 0.531 189 V N 4.065 123.922 119.914 -0.096 0.000 2.349 189 V HA 0.305 4.425 4.120 0.000 0.000 0.284 189 V C -0.943 175.109 176.094 -0.069 0.000 1.014 189 V CA -0.929 61.347 62.300 -0.039 0.000 0.826 189 V CB 0.269 31.951 31.823 -0.235 0.000 1.009 189 V HN 0.798 nan 8.190 nan 0.000 0.431 190 Y N 5.075 125.422 120.300 0.078 0.000 2.299 190 Y HA 0.639 5.189 4.550 0.000 0.000 0.326 190 Y C 0.347 176.296 175.900 0.081 0.000 1.164 190 Y CA -0.359 57.783 58.100 0.069 0.000 1.234 190 Y CB 1.234 39.721 38.460 0.045 0.000 1.219 190 Y HN 0.432 nan 8.280 nan 0.000 0.497 191 I N 2.051 122.765 120.570 0.240 0.000 2.533 191 I HA 0.762 4.932 4.170 0.000 0.000 0.290 191 I C 0.048 176.286 176.117 0.201 0.000 1.056 191 I CA -0.519 60.893 61.300 0.187 0.000 1.057 191 I CB 2.259 40.340 38.000 0.134 0.000 1.240 191 I HN 0.750 nan 8.210 nan 0.000 0.423 192 G N 2.792 111.691 108.800 0.165 0.000 2.523 192 G HA2 0.758 4.718 3.960 0.000 0.000 0.291 192 G HA3 0.758 4.718 3.960 0.000 0.000 0.291 192 G C -0.933 174.051 174.900 0.141 0.000 1.450 192 G CA -0.140 45.042 45.100 0.137 0.000 0.790 192 G HN 1.093 nan 8.290 nan 0.000 0.496 193 G N -0.679 108.204 108.800 0.138 0.000 2.347 193 G HA2 0.412 4.372 3.960 0.000 0.000 0.341 193 G HA3 0.412 4.372 3.960 0.000 0.000 0.341 193 G C -1.359 173.651 174.900 0.184 0.000 1.287 193 G CA 0.019 45.198 45.100 0.133 0.000 0.984 193 G HN 1.071 nan 8.290 nan 0.000 0.526 194 D N 0.483 120.973 120.400 0.151 0.000 2.368 194 D HA 0.216 4.856 4.640 0.000 0.000 0.268 194 D C 1.605 178.107 176.300 0.336 0.000 1.298 194 D CA 0.004 54.126 54.000 0.203 0.000 0.938 194 D CB 0.226 41.064 40.800 0.064 0.000 1.101 194 D HN 0.387 nan 8.370 nan 0.000 0.509 195 L N 3.156 124.585 121.223 0.343 0.000 2.607 195 L HA 0.103 4.444 4.340 0.000 0.000 0.228 195 L C 0.698 177.693 176.870 0.208 0.000 1.123 195 L CA -0.315 54.692 54.840 0.277 0.000 0.890 195 L CB -0.376 41.844 42.059 0.268 0.000 1.103 195 L HN 0.424 nan 8.230 nan 0.000 0.468 196 N N 1.152 119.988 118.700 0.226 0.000 2.707 196 N HA -0.158 4.582 4.740 0.000 0.000 0.253 196 N C -0.803 174.780 175.510 0.122 0.000 0.998 196 N CA 0.506 53.638 53.050 0.138 0.000 0.751 196 N CB -0.917 37.614 38.487 0.074 0.000 0.920 196 N HN 0.078 nan 8.380 nan 0.000 0.539 197 V N 0.823 120.866 119.914 0.216 0.000 2.524 197 V HA 0.232 4.352 4.120 0.000 0.000 0.297 197 V C 0.372 176.668 176.094 0.337 0.000 1.035 197 V CA -1.073 61.342 62.300 0.192 0.000 0.867 197 V CB 2.071 33.946 31.823 0.085 0.000 1.004 197 V HN 0.194 nan 8.190 nan 0.000 0.426 198 N N 3.571 122.423 118.700 0.252 0.000 2.518 198 N HA 0.126 4.866 4.740 0.000 0.000 0.266 198 N C -0.063 175.636 175.510 0.316 0.000 1.196 198 N CA 0.030 53.242 53.050 0.269 0.000 0.947 198 N CB 0.972 39.552 38.487 0.155 0.000 1.098 198 N HN 0.705 nan 8.380 nan 0.000 0.450 199 K N 1.232 121.795 120.400 0.271 0.000 2.380 199 K HA 0.199 4.519 4.320 0.000 0.000 0.267 199 K C 0.602 177.097 176.600 -0.175 0.000 0.990 199 K CA 0.667 56.941 56.287 -0.021 0.000 0.946 199 K CB 0.110 32.487 32.500 -0.206 0.000 0.937 199 K HN 0.707 nan 8.250 nan 0.000 0.491 200 G N 1.938 110.461 108.800 -0.462 0.000 2.366 200 G HA2 -0.265 3.695 3.960 0.000 0.000 0.299 200 G HA3 -0.265 3.695 3.960 0.000 0.000 0.299 200 G C -0.010 174.839 174.900 -0.086 0.000 1.020 200 G CA 0.913 45.853 45.100 -0.268 0.000 1.026 200 G HN 0.809 nan 8.290 nan 0.000 0.512 201 T N -4.171 110.385 114.554 0.004 0.000 2.888 201 T HA 0.776 5.126 4.350 0.000 0.000 0.288 201 T C -1.093 173.652 174.700 0.077 0.000 1.063 201 T CA -0.885 61.245 62.100 0.049 0.000 1.010 201 T CB 2.542 71.455 68.868 0.076 0.000 1.214 201 T HN -0.127 nan 8.240 nan 0.000 0.533 202 P HA -0.021 nan 4.420 nan 0.000 0.215 202 P C 1.367 178.701 177.300 0.056 0.000 1.157 202 P CA 1.060 64.186 63.100 0.044 0.000 0.868 202 P CB 0.070 31.783 31.700 0.022 0.000 0.788 203 E N -1.383 118.850 120.200 0.055 0.000 2.118 203 E HA -0.213 4.137 4.350 0.000 0.000 0.195 203 E C 1.814 178.434 176.600 0.033 0.000 0.992 203 E CA 0.641 57.057 56.400 0.027 0.000 0.804 203 E CB -0.551 29.161 29.700 0.020 0.000 0.741 203 E HN 0.121 nan 8.360 nan 0.000 0.458 204 F N 1.686 121.609 119.950 -0.045 0.000 2.091 204 F HA -0.241 4.286 4.527 0.000 0.000 0.299 204 F C 1.973 177.713 175.800 -0.099 0.000 1.103 204 F CA 1.845 59.803 58.000 -0.069 0.000 1.228 204 F CB 0.048 39.029 39.000 -0.033 0.000 0.984 204 F HN -0.094 nan 8.300 nan 0.000 0.477 205 K N -0.199 120.315 120.400 0.190 0.000 2.103 205 K HA -0.197 4.123 4.320 0.000 0.000 0.207 205 K C 1.624 178.177 176.600 -0.079 0.000 1.048 205 K CA 1.684 58.016 56.287 0.074 0.000 0.930 205 K CB -0.360 32.184 32.500 0.073 0.000 0.716 205 K HN 0.291 nan 8.250 nan 0.000 0.444 206 D N 0.852 121.197 120.400 -0.091 0.000 2.097 206 D HA -0.146 4.494 4.640 0.000 0.000 0.197 206 D C 1.778 177.955 176.300 -0.205 0.000 0.984 206 D CA 0.944 54.869 54.000 -0.125 0.000 0.826 206 D CB -0.149 40.593 40.800 -0.096 0.000 0.973 206 D HN 0.133 nan 8.370 nan 0.000 0.460 207 M N 0.258 119.688 119.600 -0.283 0.000 2.082 207 M HA -0.195 4.285 4.480 0.000 0.000 0.258 207 M C 1.834 177.853 176.300 -0.469 0.000 1.069 207 M CA 1.400 56.471 55.300 -0.382 0.000 1.102 207 M CB -0.092 32.206 32.600 -0.502 0.000 1.336 207 M HN -0.003 nan 8.290 nan 0.000 0.404 208 L N 0.048 120.941 121.223 -0.550 0.000 2.042 208 L HA -0.259 4.081 4.340 0.000 0.000 0.210 208 L C 2.495 179.170 176.870 -0.325 0.000 1.076 208 L CA 1.641 56.169 54.840 -0.519 0.000 0.749 208 L CB -0.814 40.999 42.059 -0.411 0.000 0.893 208 L HN 0.397 nan 8.230 nan 0.000 0.432 209 K N -0.286 119.973 120.400 -0.235 0.000 2.007 209 K HA -0.094 4.226 4.320 0.000 0.000 0.206 209 K C 1.916 178.419 176.600 -0.162 0.000 1.047 209 K CA 1.159 57.347 56.287 -0.165 0.000 0.937 209 K CB -0.221 32.206 32.500 -0.121 0.000 0.718 209 K HN 0.252 nan 8.250 nan 0.000 0.438 210 N N 1.301 119.897 118.700 -0.174 0.000 2.149 210 N HA -0.132 4.608 4.740 0.000 0.000 0.188 210 N C 1.766 177.179 175.510 -0.161 0.000 1.019 210 N CA 1.058 54.016 53.050 -0.154 0.000 0.857 210 N CB -0.168 38.225 38.487 -0.157 0.000 0.997 210 N HN 0.140 nan 8.380 nan 0.000 0.426 211 L N -0.222 120.875 121.223 -0.210 0.000 2.341 211 L HA 0.014 4.354 4.340 0.000 0.000 0.214 211 L C 0.219 176.988 176.870 -0.169 0.000 1.115 211 L CA 0.176 54.898 54.840 -0.196 0.000 0.820 211 L CB -0.218 41.690 42.059 -0.251 0.000 0.944 211 L HN 0.197 nan 8.230 nan 0.000 0.452 212 N N -0.112 118.481 118.700 -0.178 0.000 2.783 212 N HA -0.154 4.586 4.740 0.000 0.000 0.247 212 N C -0.601 174.825 175.510 -0.140 0.000 1.089 212 N CA 0.783 53.752 53.050 -0.135 0.000 0.690 212 N CB -1.156 37.281 38.487 -0.083 0.000 0.991 212 N HN 0.217 nan 8.380 nan 0.000 0.552 213 V N -2.900 116.876 119.914 -0.230 0.000 3.103 213 V HA 0.729 4.849 4.120 0.000 0.000 0.318 213 V C 0.505 176.457 176.094 -0.237 0.000 1.114 213 V CA -1.060 61.106 62.300 -0.223 0.000 1.020 213 V CB 2.067 33.705 31.823 -0.308 0.000 1.085 213 V HN 0.262 nan 8.190 nan 0.000 0.446 214 N N 0.853 119.479 118.700 -0.124 0.000 2.466 214 N HA 0.398 5.138 4.740 0.000 0.000 0.294 214 N C -0.847 174.669 175.510 0.010 0.000 1.129 214 N CA -0.666 52.344 53.050 -0.066 0.000 0.931 214 N CB 1.031 39.514 38.487 -0.007 0.000 1.193 214 N HN 0.901 nan 8.380 nan 0.000 0.500 215 D N 0.367 120.812 120.400 0.075 0.000 2.354 215 D HA 0.168 4.808 4.640 0.000 0.000 0.238 215 D C -0.319 176.121 176.300 0.232 0.000 1.250 215 D CA -0.136 54.030 54.000 0.277 0.000 0.911 215 D CB 0.829 41.836 40.800 0.346 0.000 1.163 215 D HN 0.222 nan 8.370 nan 0.000 0.456 216 V N -1.206 118.817 119.914 0.183 0.000 3.145 216 V HA 0.589 4.709 4.120 0.000 0.000 0.311 216 V C -0.281 175.677 176.094 -0.226 0.000 1.238 216 V CA -1.014 61.258 62.300 -0.048 0.000 1.066 216 V CB 1.082 32.818 31.823 -0.145 0.000 1.144 216 V HN 0.415 nan 8.190 nan 0.000 0.465 217 L N 0.983 122.069 121.223 -0.228 0.000 2.307 217 L HA 0.549 4.889 4.340 0.000 0.000 0.282 217 L C -1.038 175.656 176.870 -0.293 0.000 1.051 217 L CA -0.353 54.394 54.840 -0.154 0.000 0.804 217 L CB 1.117 43.155 42.059 -0.035 0.000 1.197 217 L HN 0.670 nan 8.230 nan 0.000 0.431 218 Y N 1.248 121.586 120.300 0.063 0.000 2.457 218 Y HA 0.744 5.294 4.550 0.000 0.000 0.333 218 Y C 0.324 176.255 175.900 0.052 0.000 1.119 218 Y CA -0.597 57.545 58.100 0.070 0.000 1.143 218 Y CB 2.007 40.518 38.460 0.084 0.000 1.230 218 Y HN 0.629 nan 8.280 nan 0.000 0.469 219 A N 0.677 123.620 122.820 0.205 0.000 2.594 219 A HA 0.809 5.129 4.320 0.000 0.000 0.291 219 A C 0.142 177.785 177.584 0.098 0.000 1.105 219 A CA -0.232 51.874 52.037 0.115 0.000 0.694 219 A CB 0.880 19.921 19.000 0.067 0.000 1.291 219 A HN 1.478 nan 8.150 nan 0.000 0.410 220 G N -0.124 108.712 108.800 0.060 0.000 2.528 220 G HA2 -0.104 3.857 3.960 0.000 0.000 0.262 220 G HA3 -0.104 3.857 3.960 0.000 0.000 0.262 220 G C 0.203 175.135 174.900 0.052 0.000 1.200 220 G CA 0.707 45.836 45.100 0.049 0.000 0.951 220 G HN 1.981 nan 8.290 nan 0.000 0.566 221 H N 1.958 121.004 119.070 -0.041 0.000 2.852 221 H HA 0.378 4.935 4.556 0.000 0.000 0.362 221 H C 1.724 177.016 175.328 -0.059 0.000 1.122 221 H CA 0.983 56.994 56.048 -0.062 0.000 1.419 221 H CB 0.583 30.284 29.762 -0.103 0.000 1.401 221 H HN 0.689 nan 8.280 nan 0.000 0.609 222 N N 0.749 119.331 118.700 -0.196 0.000 2.238 222 N HA 0.035 4.775 4.740 0.000 0.000 0.222 222 N C -1.364 174.149 175.510 0.006 0.000 1.133 222 N CA -0.074 52.945 53.050 -0.052 0.000 0.854 222 N CB 0.367 38.796 38.487 -0.096 0.000 1.041 222 N HN 0.371 nan 8.380 nan 0.000 0.510 223 S N -2.181 113.562 115.700 0.071 0.000 2.556 223 S HA 0.460 4.930 4.470 0.000 0.000 0.271 223 S C 0.452 174.961 174.600 -0.151 0.000 1.135 223 S CA -0.258 57.919 58.200 -0.038 0.000 0.858 223 S CB 1.446 64.697 63.200 0.086 0.000 1.114 223 S HN 0.163 nan 8.310 nan 0.000 0.468 224 T N -2.917 111.495 114.554 -0.238 0.000 3.023 224 T HA 0.188 4.539 4.350 0.000 0.000 0.249 224 T C -0.113 174.580 174.700 -0.013 0.000 1.050 224 T CA -0.040 61.944 62.100 -0.193 0.000 1.088 224 T CB -0.154 68.571 68.868 -0.238 0.000 0.946 224 T HN 0.667 nan 8.240 nan 0.000 0.480 225 W N 2.914 124.134 121.300 -0.133 0.000 2.363 225 W HA 0.611 5.271 4.660 0.000 0.000 0.314 225 W C -1.742 174.730 176.519 -0.079 0.000 0.994 225 W CA -1.281 56.004 57.345 -0.100 0.000 1.449 225 W CB 1.005 30.418 29.460 -0.079 0.000 1.248 225 W HN -0.008 nan 8.180 nan 0.000 0.409 226 D N 7.825 127.955 120.400 -0.449 0.000 2.420 226 D HA 0.313 4.953 4.640 0.000 0.000 0.255 226 D C -1.804 174.204 176.300 -0.487 0.000 1.185 226 D CA -2.365 51.410 54.000 -0.374 0.000 0.904 226 D CB 2.130 42.817 40.800 -0.189 0.000 1.102 226 D HN 0.067 nan 8.370 nan 0.000 0.534 227 P HA -0.100 nan 4.420 nan 0.000 0.221 227 P C 1.018 178.176 177.300 -0.236 0.000 1.145 227 P CA 1.153 63.964 63.100 -0.482 0.000 0.795 227 P CB 0.457 31.908 31.700 -0.415 0.000 0.775 228 Q N -1.041 118.651 119.800 -0.179 0.000 2.123 228 Q HA -0.015 4.325 4.340 0.000 0.000 0.196 228 Q C 1.985 177.938 176.000 -0.079 0.000 0.958 228 Q CA 1.667 57.413 55.803 -0.095 0.000 0.841 228 Q CB -0.284 28.419 28.738 -0.059 0.000 0.915 228 Q HN 0.295 nan 8.270 nan 0.000 0.455 229 S N -0.311 115.332 115.700 -0.096 0.000 2.540 229 S HA 0.087 4.557 4.470 0.000 0.000 0.218 229 S C 0.389 174.911 174.600 -0.130 0.000 0.977 229 S CA -0.418 57.729 58.200 -0.089 0.000 0.918 229 S CB 0.229 63.389 63.200 -0.066 0.000 0.806 229 S HN 0.070 nan 8.310 nan 0.000 0.496 230 N N 2.059 120.662 118.700 -0.162 0.000 2.518 230 N HA 0.270 5.010 4.740 0.000 0.000 0.254 230 N C 0.981 176.425 175.510 -0.110 0.000 0.979 230 N CA 0.362 53.313 53.050 -0.164 0.000 0.930 230 N CB 1.987 40.326 38.487 -0.247 0.000 1.152 230 N HN 0.238 nan 8.380 nan 0.000 0.505 231 S N 4.006 119.676 115.700 -0.051 0.000 2.372 231 S HA -0.205 4.265 4.470 0.000 0.000 0.227 231 S C 1.839 176.470 174.600 0.052 0.000 1.044 231 S CA 1.008 59.211 58.200 0.005 0.000 1.050 231 S CB -0.445 62.766 63.200 0.019 0.000 0.901 231 S HN 0.612 nan 8.310 nan 0.000 0.447 232 I N 2.566 123.160 120.570 0.040 0.000 2.202 232 I HA -0.074 4.096 4.170 0.000 0.000 0.242 232 I C 3.149 179.308 176.117 0.071 0.000 1.091 232 I CA 0.993 62.353 61.300 0.099 0.000 1.368 232 I CB -0.864 37.172 38.000 0.060 0.000 1.058 232 I HN 0.425 nan 8.210 nan 0.000 0.410 233 A N 0.960 123.722 122.820 -0.097 0.000 1.903 233 A HA -0.331 3.989 4.320 0.000 0.000 0.219 233 A C 2.374 179.910 177.584 -0.079 0.000 1.191 233 A CA 2.419 54.317 52.037 -0.232 0.000 0.638 233 A CB -0.709 17.830 19.000 -0.768 0.000 0.823 233 A HN 0.378 nan 8.150 nan 0.000 0.451 234 K N -1.950 118.411 120.400 -0.066 0.000 2.103 234 K HA -0.206 4.114 4.320 0.000 0.000 0.207 234 K C 1.916 178.570 176.600 0.090 0.000 1.048 234 K CA 1.777 58.059 56.287 -0.009 0.000 0.930 234 K CB -0.380 32.110 32.500 -0.016 0.000 0.716 234 K HN 0.599 nan 8.250 nan 0.000 0.444 235 Y N 1.122 121.447 120.300 0.042 0.000 2.224 235 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 235 Y C 1.671 177.630 175.900 0.098 0.000 1.146 235 Y CA 1.680 59.828 58.100 0.081 0.000 1.182 235 Y CB 0.051 38.589 38.460 0.131 0.000 0.983 235 Y HN 0.196 nan 8.280 nan 0.000 0.524 236 N N -1.092 117.810 118.700 0.337 0.000 2.290 236 N HA -0.078 4.662 4.740 0.000 0.000 0.179 236 N C -0.703 174.706 175.510 -0.167 0.000 1.016 236 N CA 1.141 54.306 53.050 0.193 0.000 0.871 236 N CB -0.003 38.720 38.487 0.393 0.000 0.987 236 N HN 0.364 nan 8.380 nan 0.000 0.431 237 Y N -0.665 119.712 120.300 0.128 0.000 2.497 237 Y HA 0.323 4.873 4.550 0.000 0.000 0.333 237 Y C -1.824 174.088 175.900 0.020 0.000 1.046 237 Y CA -1.597 56.570 58.100 0.112 0.000 1.160 237 Y CB 1.793 40.411 38.460 0.264 0.000 1.123 237 Y HN -0.027 nan 8.280 nan 0.000 0.638 238 P HA -0.233 nan 4.420 nan 0.000 0.217 238 P C 0.183 177.501 177.300 0.030 0.000 1.158 238 P CA 1.928 65.038 63.100 0.018 0.000 0.887 238 P CB 0.177 31.865 31.700 -0.020 0.000 0.792 239 N N -1.402 117.333 118.700 0.059 0.000 2.453 239 N HA 0.230 4.970 4.740 0.000 0.000 0.270 239 N C 0.459 176.020 175.510 0.084 0.000 1.195 239 N CA -0.418 52.664 53.050 0.053 0.000 0.902 239 N CB 0.346 38.858 38.487 0.042 0.000 1.186 239 N HN -0.004 nan 8.380 nan 0.000 0.510 240 G N 0.746 109.612 108.800 0.110 0.000 2.425 240 G HA2 0.268 4.229 3.960 0.000 0.000 0.302 240 G HA3 0.268 4.229 3.960 0.000 0.000 0.302 240 G C -0.484 174.463 174.900 0.077 0.000 1.159 240 G CA -0.639 44.549 45.100 0.146 0.000 0.865 240 G HN 0.158 nan 8.290 nan 0.000 0.515 241 K N 1.726 122.199 120.400 0.121 0.000 2.205 241 K HA 0.302 4.622 4.320 0.000 0.000 0.279 241 K C -2.394 174.292 176.600 0.143 0.000 1.027 241 K CA -1.263 55.081 56.287 0.094 0.000 0.932 241 K CB 1.392 33.944 32.500 0.087 0.000 1.032 241 K HN 0.232 nan 8.250 nan 0.000 0.466 242 P HA 0.040 nan 4.420 nan 0.000 0.271 242 P C -1.051 176.356 177.300 0.179 0.000 1.216 242 P CA 0.020 63.176 63.100 0.094 0.000 0.771 242 P CB 0.673 32.393 31.700 0.033 0.000 0.864 243 E N 0.840 121.206 120.200 0.277 0.000 2.277 243 E HA 0.304 4.654 4.350 0.000 0.000 0.266 243 E C -0.748 175.971 176.600 0.199 0.000 0.901 243 E CA -0.727 55.811 56.400 0.231 0.000 0.782 243 E CB 1.540 31.372 29.700 0.220 0.000 1.228 243 E HN 0.495 nan 8.360 nan 0.000 0.424 244 H N 2.861 121.983 119.070 0.086 0.000 2.685 244 H HA 0.265 4.821 4.556 0.000 0.000 0.286 244 H C -0.137 175.204 175.328 0.021 0.000 1.102 244 H CA -0.115 55.936 56.048 0.004 0.000 1.254 244 H CB 0.238 29.970 29.762 -0.049 0.000 1.397 244 H HN 0.515 nan 8.280 nan 0.000 0.473 245 L N 2.786 124.095 121.223 0.144 0.000 2.717 245 L HA 0.204 4.544 4.340 0.000 0.000 0.239 245 L C -0.202 176.740 176.870 0.120 0.000 1.086 245 L CA 0.067 55.035 54.840 0.212 0.000 0.897 245 L CB 0.514 42.660 42.059 0.144 0.000 1.214 245 L HN 0.373 nan 8.230 nan 0.000 0.508 246 D N -0.305 120.012 120.400 -0.138 0.000 2.193 246 D HA 0.506 5.146 4.640 0.000 0.000 0.244 246 D C -1.109 174.990 176.300 -0.336 0.000 1.064 246 D CA 0.179 54.121 54.000 -0.098 0.000 0.845 246 D CB 1.127 41.894 40.800 -0.055 0.000 1.148 246 D HN -0.122 nan 8.370 nan 0.000 0.464 247 Y N 0.435 120.760 120.300 0.041 0.000 2.615 247 Y HA 0.568 5.118 4.550 0.000 0.000 0.341 247 Y C -0.375 175.348 175.900 -0.295 0.000 1.089 247 Y CA -1.151 56.834 58.100 -0.191 0.000 1.049 247 Y CB 1.838 40.008 38.460 -0.482 0.000 1.296 247 Y HN 0.141 nan 8.280 nan 0.000 0.470 248 I N 2.869 123.271 120.570 -0.279 0.000 2.517 248 I HA 0.299 4.469 4.170 0.000 0.000 0.280 248 I C -1.378 174.571 176.117 -0.279 0.000 1.061 248 I CA -0.259 60.932 61.300 -0.182 0.000 1.091 248 I CB 0.664 38.647 38.000 -0.029 0.000 1.205 248 I HN 0.394 nan 8.210 nan 0.000 0.459 249 F N 2.817 122.843 119.950 0.128 0.000 2.452 249 F HA 0.676 5.203 4.527 0.000 0.000 0.353 249 F C 0.821 176.626 175.800 0.008 0.000 1.089 249 F CA -0.682 57.346 58.000 0.046 0.000 1.080 249 F CB 1.329 40.318 39.000 -0.017 0.000 1.399 249 F HN 0.274 nan 8.300 nan 0.000 0.492 250 T N -2.421 112.227 114.554 0.157 0.000 2.921 250 T HA 0.311 4.661 4.350 0.000 0.000 0.297 250 T C -1.221 173.465 174.700 -0.024 0.000 1.013 250 T CA -0.996 61.074 62.100 -0.051 0.000 0.990 250 T CB 1.421 70.144 68.868 -0.242 0.000 1.023 250 T HN 0.502 nan 8.240 nan 0.000 0.447 251 D N 2.050 122.424 120.400 -0.043 0.000 2.531 251 D HA 0.023 4.663 4.640 0.000 0.000 0.239 251 D C 1.573 177.886 176.300 0.021 0.000 1.144 251 D CA 0.174 54.162 54.000 -0.020 0.000 0.869 251 D CB 0.873 41.646 40.800 -0.046 0.000 1.160 251 D HN 0.681 nan 8.370 nan 0.000 0.484 252 K N 2.036 122.437 120.400 0.002 0.000 2.283 252 K HA -0.111 4.210 4.320 0.000 0.000 0.202 252 K C 0.144 176.750 176.600 0.009 0.000 1.048 252 K CA 0.778 57.062 56.287 -0.006 0.000 0.948 252 K CB 0.289 32.768 32.500 -0.035 0.000 0.742 252 K HN 0.327 nan 8.250 nan 0.000 0.458 253 D N 0.562 120.993 120.400 0.051 0.000 2.336 253 D HA 0.112 4.753 4.640 0.000 0.000 0.228 253 D C -0.452 175.751 176.300 -0.160 0.000 1.120 253 D CA 0.252 54.234 54.000 -0.030 0.000 0.839 253 D CB 0.130 40.902 40.800 -0.047 0.000 0.932 253 D HN 0.313 nan 8.370 nan 0.000 0.509 254 H N -0.742 118.293 119.070 -0.058 0.000 2.908 254 H HA 0.280 4.836 4.556 0.000 0.000 0.350 254 H C -0.160 175.135 175.328 -0.054 0.000 1.217 254 H CA -0.890 55.126 56.048 -0.054 0.000 1.168 254 H CB 1.148 30.874 29.762 -0.059 0.000 1.891 254 H HN -0.299 nan 8.280 nan 0.000 0.566 255 K N 1.675 122.127 120.400 0.086 0.000 2.511 255 K HA -0.027 4.293 4.320 0.000 0.000 0.280 255 K C -0.595 175.995 176.600 -0.015 0.000 1.008 255 K CA -0.049 56.252 56.287 0.023 0.000 1.050 255 K CB 0.352 32.870 32.500 0.029 0.000 0.889 255 K HN 0.400 nan 8.250 nan 0.000 0.484 256 Q N 4.127 123.912 119.800 -0.025 0.000 2.241 256 Q HA 0.316 4.656 4.340 0.000 0.000 0.254 256 Q C -2.143 173.835 176.000 -0.036 0.000 0.917 256 Q CA -2.075 53.700 55.803 -0.047 0.000 0.919 256 Q CB 1.234 29.956 28.738 -0.026 0.000 1.237 256 Q HN 0.551 nan 8.270 nan 0.000 0.434 257 P HA 0.097 nan 4.420 nan 0.000 0.271 257 P C 0.507 177.815 177.300 0.013 0.000 1.233 257 P CA -0.246 62.856 63.100 0.003 0.000 0.789 257 P CB 0.960 32.685 31.700 0.041 0.000 0.951 258 K N -0.144 120.271 120.400 0.025 0.000 2.063 258 K HA -0.157 4.163 4.320 0.000 0.000 0.208 258 K C 0.568 177.178 176.600 0.017 0.000 1.048 258 K CA 1.465 57.763 56.287 0.019 0.000 0.928 258 K CB -0.006 32.506 32.500 0.021 0.000 0.713 258 K HN 0.339 nan 8.250 nan 0.000 0.442 259 Q N 0.652 120.465 119.800 0.021 0.000 3.025 259 Q HA 0.197 4.537 4.340 0.000 0.000 0.216 259 Q C -1.964 174.046 176.000 0.016 0.000 0.828 259 Q CA -0.186 55.626 55.803 0.016 0.000 0.806 259 Q CB 0.880 29.627 28.738 0.014 0.000 1.423 259 Q HN 0.025 nan 8.270 nan 0.000 0.455 260 L N 3.516 124.748 121.223 0.015 0.000 2.410 260 L HA 0.535 4.875 4.340 0.000 0.000 0.273 260 L C -1.087 175.769 176.870 -0.023 0.000 1.144 260 L CA 0.258 55.109 54.840 0.019 0.000 0.863 260 L CB 0.931 43.010 42.059 0.034 0.000 1.140 260 L HN 0.473 nan 8.230 nan 0.000 0.463 261 V N 4.932 124.831 119.914 -0.025 0.000 2.604 261 V HA 0.487 4.607 4.120 0.000 0.000 0.305 261 V C -0.453 175.593 176.094 -0.081 0.000 1.043 261 V CA -0.896 61.365 62.300 -0.066 0.000 0.888 261 V CB 2.077 33.886 31.823 -0.024 0.000 0.995 261 V HN 0.749 nan 8.190 nan 0.000 0.429 262 N N 3.089 121.701 118.700 -0.146 0.000 2.425 262 N HA 0.358 5.098 4.740 0.000 0.000 0.268 262 N C -0.629 174.899 175.510 0.030 0.000 0.991 262 N CA -0.361 52.649 53.050 -0.066 0.000 0.931 262 N CB 1.623 40.068 38.487 -0.068 0.000 1.130 262 N HN 0.815 nan 8.380 nan 0.000 0.493 263 E N 2.290 122.502 120.200 0.020 0.000 2.145 263 E HA 0.300 4.650 4.350 0.000 0.000 0.270 263 E C -1.025 175.573 176.600 -0.003 0.000 0.906 263 E CA -0.702 55.718 56.400 0.033 0.000 0.761 263 E CB 0.965 30.674 29.700 0.014 0.000 1.116 263 E HN 0.160 nan 8.360 nan 0.000 0.408 264 V N 5.095 125.015 119.914 0.010 0.000 2.470 264 V HA 0.099 4.219 4.120 0.000 0.000 0.276 264 V C 0.055 176.095 176.094 -0.090 0.000 1.040 264 V CA -0.349 61.907 62.300 -0.073 0.000 1.008 264 V CB 1.143 32.921 31.823 -0.076 0.000 0.990 264 V HN 0.509 nan 8.190 nan 0.000 0.477 265 V N 5.060 124.864 119.914 -0.184 0.000 2.427 265 V HA 0.388 4.508 4.120 0.000 0.000 0.286 265 V C 0.671 176.616 176.094 -0.248 0.000 1.034 265 V CA -0.224 61.961 62.300 -0.191 0.000 0.893 265 V CB 1.958 33.643 31.823 -0.229 0.000 0.982 265 V HN 1.015 nan 8.190 nan 0.000 0.452 266 T N 0.508 114.964 114.554 -0.163 0.000 3.416 266 T HA 0.281 4.631 4.350 0.000 0.000 0.245 266 T C -0.023 174.614 174.700 -0.105 0.000 1.081 266 T CA -0.404 61.592 62.100 -0.172 0.000 1.190 266 T CB -0.064 68.705 68.868 -0.164 0.000 1.068 266 T HN 0.680 nan 8.240 nan 0.000 0.580 267 E N 2.329 122.473 120.200 -0.094 0.000 2.070 267 E HA 0.167 4.517 4.350 0.000 0.000 0.282 267 E C -0.492 176.105 176.600 -0.006 0.000 1.104 267 E CA -0.427 55.964 56.400 -0.015 0.000 0.876 267 E CB 0.489 30.229 29.700 0.066 0.000 1.055 267 E HN 0.437 nan 8.360 nan 0.000 0.401 268 K N 4.842 125.233 120.400 -0.015 0.000 2.218 268 K HA 0.282 4.602 4.320 0.000 0.000 0.276 268 K C -2.247 174.365 176.600 0.019 0.000 1.022 268 K CA -1.702 54.581 56.287 -0.006 0.000 0.946 268 K CB 0.534 33.016 32.500 -0.031 0.000 1.000 268 K HN 0.398 nan 8.250 nan 0.000 0.468 269 P HA 0.059 nan 4.420 nan 0.000 0.271 269 P C -1.035 176.255 177.300 -0.016 0.000 1.220 269 P CA -0.304 62.823 63.100 0.045 0.000 0.768 269 P CB 0.487 32.234 31.700 0.078 0.000 0.848 270 K N 4.564 124.931 120.400 -0.054 0.000 2.245 270 K HA 0.128 4.448 4.320 0.000 0.000 0.281 270 K C -1.974 174.454 176.600 -0.287 0.000 1.079 270 K CA -1.106 55.069 56.287 -0.188 0.000 1.000 270 K CB -0.549 31.802 32.500 -0.247 0.000 1.038 270 K HN 0.397 nan 8.250 nan 0.000 0.430 271 P HA -0.029 nan 4.420 nan 0.000 0.268 271 P C -1.167 175.963 177.300 -0.284 0.000 1.204 271 P CA -0.089 62.921 63.100 -0.149 0.000 0.768 271 P CB 0.412 32.060 31.700 -0.086 0.000 0.842 272 W N 2.443 123.727 121.300 -0.026 0.000 2.291 272 W HA 0.285 4.945 4.660 0.000 0.000 0.312 272 W C 0.975 177.438 176.519 -0.094 0.000 1.061 272 W CA -0.340 56.976 57.345 -0.048 0.000 1.296 272 W CB 0.503 29.942 29.460 -0.035 0.000 1.223 272 W HN 0.296 nan 8.180 nan 0.000 0.421 273 N N 1.644 120.394 118.700 0.083 0.000 2.422 273 N HA -0.003 4.737 4.740 0.000 0.000 0.181 273 N C -0.711 174.750 175.510 -0.082 0.000 1.080 273 N CA 0.705 53.747 53.050 -0.015 0.000 0.893 273 N CB 0.349 38.824 38.487 -0.021 0.000 0.973 273 N HN 0.482 nan 8.380 nan 0.000 0.456 274 D N -2.347 118.015 120.400 -0.063 0.000 2.570 274 D HA 0.280 4.920 4.640 0.000 0.000 0.244 274 D C 0.118 176.312 176.300 -0.176 0.000 1.178 274 D CA -0.624 53.275 54.000 -0.168 0.000 0.881 274 D CB 1.323 42.089 40.800 -0.057 0.000 1.453 274 D HN -0.235 nan 8.370 nan 0.000 0.447 275 F N 0.139 120.120 119.950 0.052 0.000 2.293 275 F HA 0.203 4.730 4.527 0.000 0.000 0.297 275 F C 1.269 177.053 175.800 -0.028 0.000 1.089 275 F CA 0.491 58.499 58.000 0.013 0.000 1.377 275 F CB 0.232 39.248 39.000 0.026 0.000 1.051 275 F HN 0.161 nan 8.300 nan 0.000 0.511 276 S N -1.121 114.661 115.700 0.136 0.000 2.643 276 S HA 0.201 4.671 4.470 0.000 0.000 0.270 276 S C -0.081 174.519 174.600 -0.001 0.000 1.166 276 S CA -0.372 57.868 58.200 0.067 0.000 0.815 276 S CB 0.794 64.051 63.200 0.094 0.000 1.139 276 S HN 0.196 nan 8.310 nan 0.000 0.472 277 D N 0.394 120.807 120.400 0.022 0.000 2.312 277 D HA 0.024 4.664 4.640 0.000 0.000 0.211 277 D C 0.326 176.520 176.300 -0.176 0.000 0.964 277 D CA 1.171 55.137 54.000 -0.057 0.000 0.877 277 D CB -0.441 40.354 40.800 -0.008 0.000 0.924 277 D HN 0.504 nan 8.370 nan 0.000 0.515 278 H N -1.232 117.765 119.070 -0.122 0.000 2.502 278 H HA 0.375 4.931 4.556 0.000 0.000 0.338 278 H C -0.675 174.566 175.328 -0.146 0.000 1.155 278 H CA -0.570 55.411 56.048 -0.111 0.000 1.237 278 H CB 0.740 30.490 29.762 -0.021 0.000 1.534 278 H HN -0.142 nan 8.280 nan 0.000 0.523 279 Y N 1.161 121.560 120.300 0.166 0.000 2.316 279 Y HA 0.283 4.833 4.550 0.000 0.000 0.324 279 Y C -1.624 174.346 175.900 0.117 0.000 1.267 279 Y CA -2.228 55.954 58.100 0.137 0.000 1.311 279 Y CB 0.019 38.536 38.460 0.094 0.000 1.267 279 Y HN 0.587 nan 8.280 nan 0.000 0.516 280 P HA 0.240 nan 4.420 nan 0.000 0.278 280 P C -1.141 176.220 177.300 0.102 0.000 1.238 280 P CA -0.247 62.931 63.100 0.130 0.000 0.794 280 P CB 0.667 32.410 31.700 0.070 0.000 0.955 281 I N 2.287 122.890 120.570 0.055 0.000 2.359 281 I HA 0.325 4.495 4.170 0.000 0.000 0.294 281 I C 0.552 176.667 176.117 -0.003 0.000 0.987 281 I CA -0.774 60.538 61.300 0.020 0.000 1.225 281 I CB 0.916 38.920 38.000 0.007 0.000 1.366 281 I HN 0.284 nan 8.210 nan 0.000 0.466 282 K N 4.159 124.548 120.400 -0.018 0.000 2.182 282 K HA 0.807 5.127 4.320 0.000 0.000 0.262 282 K C -0.860 175.656 176.600 -0.140 0.000 0.957 282 K CA -0.522 55.759 56.287 -0.009 0.000 0.842 282 K CB 1.956 34.509 32.500 0.089 0.000 1.099 282 K HN 0.771 nan 8.250 nan 0.000 0.438 283 A N 3.635 126.382 122.820 -0.122 0.000 2.371 283 A HA 0.693 5.013 4.320 0.000 0.000 0.311 283 A C -1.614 175.879 177.584 -0.150 0.000 1.068 283 A CA -0.650 51.238 52.037 -0.249 0.000 0.744 283 A CB 0.475 19.395 19.000 -0.132 0.000 1.239 283 A HN 0.779 nan 8.150 nan 0.000 0.435 284 Y N -1.411 118.886 120.300 -0.004 0.000 2.725 284 Y HA 0.715 5.265 4.550 0.000 0.000 0.333 284 Y C -0.302 175.596 175.900 -0.003 0.000 1.242 284 Y CA -1.140 56.957 58.100 -0.004 0.000 1.059 284 Y CB 1.270 39.727 38.460 -0.005 0.000 1.306 284 Y HN 0.315 nan 8.280 nan 0.000 0.454 285 S N 1.683 117.544 115.700 0.269 0.000 2.328 285 S HA 0.315 4.785 4.470 0.000 0.000 0.204 285 S C -0.374 174.323 174.600 0.160 0.000 1.475 285 S CA -1.067 57.233 58.200 0.165 0.000 1.148 285 S CB 0.008 63.258 63.200 0.083 0.000 1.077 285 S HN 0.471 nan 8.310 nan 0.000 0.479 286 K N 0.000 120.531 120.400 0.218 0.000 2.780 286 K HA 0.000 4.320 4.320 0.000 0.000 0.191 286 K CA 0.000 56.343 56.287 0.092 0.000 0.838 286 K CB 0.000 32.560 32.500 0.100 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543