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 2q2a_1_C DATA FIRST_RESID 11 DATA SEQUENCE SSGGDGGATK KKVVVGTDAA FAPFEYMQKG KIVGFDVDLL DAVMKAAGLD DATA SEQUENCE YELKNIGWDP LFASLQSKEV DMGISGITIT DERKQSYDFS DPYFEATQVI DATA SEQUENCE LVKQGSPVKN ALDLKGKTIG VQNATTGQEA AEKLFGKGPH IKKFETTVVA DATA SEQUENCE IMELLNGGVD AVITDNAVAN EYVKNNPNKK LQVIEDPKNF ASEYYGMIFP DATA SEQUENCE KNSELKAKVD EALKNVINSG KYTEIYKKWF GKEPKLDRLK Q 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.599 174.600 -0.001 0.000 1.055 11 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 11 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 12 S N 1.858 117.558 115.700 -0.001 0.000 2.558 12 S HA 0.459 4.928 4.470 -0.003 0.000 0.288 12 S C 1.483 176.083 174.600 -0.001 0.000 1.318 12 S CA 0.934 59.134 58.200 -0.001 0.000 1.056 12 S CB 0.568 63.767 63.200 -0.001 0.000 0.853 12 S HN 1.971 nan 8.310 nan 0.000 0.505 13 G N 1.410 110.209 108.800 -0.001 0.000 2.195 13 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.246 13 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.246 13 G C 0.242 175.141 174.900 -0.001 0.000 0.984 13 G CA 0.009 45.108 45.100 -0.001 0.000 0.633 13 G HN 1.185 nan 8.290 nan 0.000 0.525 14 G N -0.557 108.242 108.800 -0.001 0.000 2.921 14 G HA2 0.606 4.564 3.960 -0.003 0.000 0.291 14 G HA3 0.606 4.564 3.960 -0.003 0.000 0.291 14 G C -0.098 174.801 174.900 -0.001 0.000 1.370 14 G CA 0.670 45.769 45.100 -0.001 0.000 0.847 14 G HN 0.532 nan 8.290 nan 0.000 0.532 15 D N -1.761 118.639 120.400 -0.001 0.000 2.388 15 D HA 0.249 4.888 4.640 -0.003 0.000 0.221 15 D C 1.489 177.788 176.300 -0.001 0.000 1.133 15 D CA 0.481 54.480 54.000 -0.001 0.000 0.831 15 D CB -0.116 40.684 40.800 -0.001 0.000 0.962 15 D HN 1.388 nan 8.370 nan 0.000 0.502 16 G N 0.187 108.987 108.800 -0.001 0.000 2.233 16 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.270 16 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.270 16 G C 1.167 176.066 174.900 -0.001 0.000 1.011 16 G CA 0.513 45.612 45.100 -0.001 0.000 0.762 16 G HN 1.432 nan 8.290 nan 0.000 0.511 17 G N -1.947 106.853 108.800 -0.000 0.000 2.141 17 G HA2 0.131 4.089 3.960 -0.003 0.000 0.231 17 G HA3 0.131 4.089 3.960 -0.003 0.000 0.231 17 G C 1.493 176.393 174.900 -0.000 0.000 0.984 17 G CA 1.137 46.237 45.100 -0.000 0.000 0.660 17 G HN 1.985 nan 8.290 nan 0.000 0.525 18 A N -0.831 121.989 122.820 -0.001 0.000 1.908 18 A HA 0.357 4.675 4.320 -0.003 0.000 0.218 18 A C 1.408 178.991 177.584 -0.001 0.000 1.181 18 A CA 2.426 54.462 52.037 -0.001 0.000 0.627 18 A CB -0.078 18.921 19.000 -0.002 0.000 0.818 18 A HN 1.149 nan 8.150 nan 0.000 0.445 19 T N -0.465 114.088 114.554 -0.001 0.000 2.928 19 T HA 0.394 4.742 4.350 -0.003 0.000 0.296 19 T C -0.566 174.134 174.700 0.000 0.000 1.000 19 T CA -0.679 61.420 62.100 -0.001 0.000 0.989 19 T CB 1.809 70.675 68.868 -0.003 0.000 1.005 19 T HN 0.359 nan 8.240 nan 0.000 0.442 20 K N 3.487 123.888 120.400 0.002 0.000 2.402 20 K HA 0.119 4.437 4.320 -0.003 0.000 0.285 20 K C 0.171 176.775 176.600 0.006 0.000 1.054 20 K CA -0.331 55.959 56.287 0.005 0.000 1.001 20 K CB 0.319 32.823 32.500 0.007 0.000 0.946 20 K HN 0.261 nan 8.250 nan 0.000 0.473 21 K N 3.520 123.924 120.400 0.007 0.000 2.168 21 K HA 0.143 4.461 4.320 -0.003 0.000 0.258 21 K C -0.093 176.517 176.600 0.016 0.000 1.010 21 K CA -0.093 56.199 56.287 0.008 0.000 0.929 21 K CB 0.752 33.257 32.500 0.007 0.000 0.998 21 K HN 0.544 nan 8.250 nan 0.000 0.479 22 K N 0.789 121.198 120.400 0.015 0.000 2.144 22 K HA 0.220 4.539 4.320 -0.003 0.000 0.270 22 K C -0.189 176.440 176.600 0.048 0.000 1.005 22 K CA -0.745 55.560 56.287 0.029 0.000 0.932 22 K CB 1.073 33.576 32.500 0.006 0.000 1.021 22 K HN 0.160 nan 8.250 nan 0.000 0.462 23 V N 2.779 122.744 119.914 0.086 0.000 2.599 23 V HA -0.026 4.092 4.120 -0.003 0.000 0.300 23 V C 0.154 176.308 176.094 0.099 0.000 1.034 23 V CA -0.184 62.173 62.300 0.095 0.000 1.115 23 V CB 0.908 32.804 31.823 0.122 0.000 0.934 23 V HN 0.409 nan 8.190 nan 0.000 0.485 24 V N 6.797 126.745 119.914 0.057 0.000 2.348 24 V HA 0.272 4.391 4.120 -0.003 0.000 0.270 24 V C 0.036 176.142 176.094 0.021 0.000 1.037 24 V CA -0.271 62.051 62.300 0.037 0.000 0.872 24 V CB 1.364 33.193 31.823 0.009 0.000 1.002 24 V HN 0.621 nan 8.190 nan 0.000 0.464 25 V N 4.557 124.495 119.914 0.040 0.000 2.398 25 V HA 0.779 4.897 4.120 -0.003 0.000 0.286 25 V C 0.728 176.800 176.094 -0.037 0.000 1.026 25 V CA -0.306 61.986 62.300 -0.013 0.000 0.868 25 V CB 1.613 33.445 31.823 0.014 0.000 0.982 25 V HN 0.866 nan 8.190 nan 0.000 0.443 26 G N 1.897 110.635 108.800 -0.104 0.000 2.441 26 G HA2 0.710 4.669 3.960 -0.003 0.000 0.334 26 G HA3 0.710 4.669 3.960 -0.003 0.000 0.334 26 G C -0.724 174.106 174.900 -0.117 0.000 1.161 26 G CA -0.467 44.569 45.100 -0.106 0.000 0.935 26 G HN 0.735 nan 8.290 nan 0.000 0.488 27 T N -1.061 113.454 114.554 -0.065 0.000 2.802 27 T HA 0.400 4.749 4.350 -0.003 0.000 0.311 27 T C -2.026 172.699 174.700 0.042 0.000 1.405 27 T CA -0.541 61.548 62.100 -0.019 0.000 1.016 27 T CB 2.062 70.934 68.868 0.007 0.000 1.352 27 T HN 0.509 nan 8.240 nan 0.000 0.498 28 D N 1.918 122.386 120.400 0.113 0.000 2.485 28 D HA 0.557 5.196 4.640 -0.003 0.000 0.229 28 D C 0.099 176.479 176.300 0.134 0.000 1.101 28 D CA -0.456 53.634 54.000 0.150 0.000 0.906 28 D CB 0.634 41.590 40.800 0.260 0.000 1.019 28 D HN 0.670 nan 8.370 nan 0.000 0.516 29 A N 3.285 126.176 122.820 0.118 0.000 3.077 29 A HA 0.535 4.854 4.320 -0.003 0.000 0.255 29 A C 0.583 178.271 177.584 0.173 0.000 1.728 29 A CA -0.048 52.073 52.037 0.139 0.000 1.383 29 A CB -0.446 18.607 19.000 0.088 0.000 1.097 29 A HN 0.584 nan 8.150 nan 0.000 0.634 30 A N 0.025 122.967 122.820 0.203 0.000 3.106 30 A HA 0.567 4.886 4.320 -0.003 0.000 0.227 30 A C -0.617 177.135 177.584 0.279 0.000 0.920 30 A CA -0.149 52.004 52.037 0.194 0.000 1.088 30 A CB 0.015 19.091 19.000 0.128 0.000 1.233 30 A HN 0.790 nan 8.150 nan 0.000 0.503 31 F N 0.597 120.597 119.950 0.084 0.000 2.599 31 F HA 0.526 5.051 4.527 -0.002 0.000 0.367 31 F C 0.417 176.290 175.800 0.122 0.000 1.517 31 F CA -0.537 57.508 58.000 0.074 0.000 1.090 31 F CB 0.081 39.112 39.000 0.051 0.000 1.758 31 F HN 0.406 nan 8.300 nan 0.000 0.550 32 A N 2.547 125.343 122.820 -0.039 0.000 2.531 32 A HA 0.386 4.704 4.320 -0.003 0.000 0.236 32 A C -1.687 175.683 177.584 -0.356 0.000 1.062 32 A CA -0.564 51.301 52.037 -0.287 0.000 0.760 32 A CB -0.177 18.378 19.000 -0.742 0.000 0.995 32 A HN 0.350 nan 8.150 nan 0.000 0.501 33 P HA 0.118 nan 4.420 nan 0.000 0.262 33 P C 0.519 177.479 177.300 -0.566 0.000 1.304 33 P CA 0.323 63.131 63.100 -0.488 0.000 0.859 33 P CB 0.061 31.415 31.700 -0.577 0.000 1.310 34 F N 1.582 121.481 119.950 -0.084 0.000 2.149 34 F HA 0.043 4.569 4.527 -0.002 0.000 0.294 34 F C 1.368 177.160 175.800 -0.014 0.000 1.095 34 F CA 0.915 58.910 58.000 -0.008 0.000 1.276 34 F CB -0.195 38.898 39.000 0.153 0.000 1.023 34 F HN -0.049 nan 8.300 nan 0.000 0.480 35 E N -0.191 120.180 120.200 0.285 0.000 2.321 35 E HA 0.369 4.717 4.350 -0.003 0.000 0.281 35 E C -1.589 175.199 176.600 0.314 0.000 0.910 35 E CA -0.796 55.711 56.400 0.179 0.000 0.770 35 E CB 1.295 31.084 29.700 0.150 0.000 1.225 35 E HN 0.357 nan 8.360 nan 0.000 0.417 36 Y N -0.884 119.426 120.300 0.016 0.000 2.725 36 Y HA 0.669 5.217 4.550 -0.003 0.000 0.333 36 Y C -1.174 174.748 175.900 0.036 0.000 1.242 36 Y CA -1.585 56.538 58.100 0.039 0.000 1.059 36 Y CB 1.085 39.565 38.460 0.032 0.000 1.306 36 Y HN 0.265 nan 8.280 nan 0.000 0.454 37 M N 2.540 122.222 119.600 0.137 0.000 2.238 37 M HA 0.401 4.880 4.480 -0.003 0.000 0.350 37 M C -1.072 175.262 176.300 0.056 0.000 1.138 37 M CA -0.285 55.035 55.300 0.032 0.000 1.040 37 M CB 1.168 33.807 32.600 0.066 0.000 1.639 37 M HN 0.855 nan 8.290 nan 0.000 0.451 38 Q N 2.465 122.246 119.800 -0.031 0.000 2.275 38 Q HA 0.305 4.643 4.340 -0.003 0.000 0.266 38 Q C -0.889 175.111 176.000 0.000 0.000 1.002 38 Q CA -0.329 55.481 55.803 0.012 0.000 0.761 38 Q CB 1.173 29.899 28.738 -0.019 0.000 1.255 38 Q HN 0.707 nan 8.270 nan 0.000 0.446 39 K N 2.883 123.294 120.400 0.019 0.000 3.077 39 K HA -0.291 4.028 4.320 -0.003 0.000 0.264 39 K C 0.581 177.182 176.600 0.002 0.000 1.008 39 K CA 0.719 57.012 56.287 0.010 0.000 0.740 39 K CB -1.800 30.704 32.500 0.006 0.000 1.273 39 K HN 1.163 nan 8.250 nan 0.000 0.477 40 G N -0.856 107.947 108.800 0.005 0.000 2.205 40 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.261 40 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.261 40 G C -0.021 174.873 174.900 -0.009 0.000 0.980 40 G CA 0.727 45.827 45.100 0.001 0.000 0.632 40 G HN 0.195 nan 8.290 nan 0.000 0.533 41 K N 0.250 120.637 120.400 -0.021 0.000 2.156 41 K HA 0.655 4.974 4.320 -0.003 0.000 0.254 41 K C 0.505 177.069 176.600 -0.059 0.000 0.950 41 K CA -0.931 55.335 56.287 -0.034 0.000 0.849 41 K CB 1.611 34.090 32.500 -0.035 0.000 1.100 41 K HN 0.276 nan 8.250 nan 0.000 0.434 42 I N 2.526 123.063 120.570 -0.055 0.000 2.416 42 I HA 0.129 4.297 4.170 -0.003 0.000 0.288 42 I C 0.488 176.527 176.117 -0.131 0.000 1.051 42 I CA -0.712 60.539 61.300 -0.082 0.000 1.375 42 I CB 0.744 38.723 38.000 -0.036 0.000 1.407 42 I HN 0.216 nan 8.210 nan 0.000 0.516 43 V N 2.814 122.563 119.914 -0.276 0.000 3.102 43 V HA 1.118 5.236 4.120 -0.003 0.000 0.312 43 V C -0.057 175.751 176.094 -0.476 0.000 1.135 43 V CA -0.323 61.795 62.300 -0.303 0.000 1.022 43 V CB 1.517 33.164 31.823 -0.293 0.000 1.056 43 V HN 1.066 nan 8.190 nan 0.000 0.436 44 G N 0.615 109.120 108.800 -0.492 0.000 2.369 44 G HA2 0.142 4.100 3.960 -0.003 0.000 0.307 44 G HA3 0.142 4.100 3.960 -0.003 0.000 0.307 44 G C -0.572 173.571 174.900 -1.261 0.000 1.327 44 G CA -0.039 44.367 45.100 -1.157 0.000 0.963 44 G HN 1.513 nan 8.290 nan 0.000 0.590 45 F N 0.577 119.496 119.950 -1.719 0.000 2.095 45 F HA -0.038 4.487 4.527 -0.003 0.000 0.298 45 F C 2.205 177.824 175.800 -0.301 0.000 1.104 45 F CA 2.754 60.141 58.000 -1.022 0.000 1.232 45 F CB 0.076 38.715 39.000 -0.601 0.000 0.987 45 F HN 0.401 nan 8.300 nan 0.000 0.475 46 D N -0.005 120.392 120.400 -0.004 0.000 2.144 46 D HA -0.148 4.491 4.640 -0.003 0.000 0.199 46 D C 2.501 178.695 176.300 -0.177 0.000 0.984 46 D CA 1.490 55.475 54.000 -0.025 0.000 0.834 46 D CB -0.443 40.450 40.800 0.155 0.000 0.955 46 D HN 0.252 nan 8.370 nan 0.000 0.465 47 V N 1.270 121.084 119.914 -0.166 0.000 2.295 47 V HA -0.210 3.909 4.120 -0.003 0.000 0.246 47 V C 1.841 177.874 176.094 -0.101 0.000 1.049 47 V CA 1.719 63.954 62.300 -0.108 0.000 1.024 47 V CB -0.378 31.393 31.823 -0.088 0.000 0.648 47 V HN 0.065 nan 8.190 nan 0.000 0.447 48 D N -0.179 120.143 120.400 -0.130 0.000 2.117 48 D HA -0.111 4.527 4.640 -0.003 0.000 0.198 48 D C 1.928 178.132 176.300 -0.159 0.000 0.982 48 D CA 0.982 54.944 54.000 -0.063 0.000 0.828 48 D CB -0.280 40.565 40.800 0.075 0.000 0.967 48 D HN 0.343 nan 8.370 nan 0.000 0.464 49 L N 0.547 121.563 121.223 -0.345 0.000 2.027 49 L HA -0.074 4.265 4.340 -0.003 0.000 0.206 49 L C 2.097 178.827 176.870 -0.233 0.000 1.074 49 L CA 1.242 55.879 54.840 -0.339 0.000 0.745 49 L CB -0.718 41.006 42.059 -0.560 0.000 0.898 49 L HN 0.001 nan 8.230 nan 0.000 0.433 50 L N -0.164 120.904 121.223 -0.257 0.000 2.012 50 L HA -0.260 4.078 4.340 -0.003 0.000 0.210 50 L C 2.126 178.823 176.870 -0.288 0.000 1.073 50 L CA 2.375 57.042 54.840 -0.289 0.000 0.748 50 L CB -0.906 40.972 42.059 -0.301 0.000 0.891 50 L HN 0.489 nan 8.230 nan 0.000 0.431 51 D N -0.991 119.331 120.400 -0.131 0.000 2.144 51 D HA -0.163 4.476 4.640 -0.003 0.000 0.199 51 D C 2.095 178.397 176.300 0.004 0.000 0.984 51 D CA 1.298 55.312 54.000 0.024 0.000 0.834 51 D CB 0.008 40.887 40.800 0.133 0.000 0.955 51 D HN 0.487 nan 8.370 nan 0.000 0.465 52 A N -0.370 122.435 122.820 -0.026 0.000 1.897 52 A HA -0.059 4.260 4.320 -0.003 0.000 0.215 52 A C 2.444 180.023 177.584 -0.007 0.000 1.181 52 A CA 1.237 53.275 52.037 0.002 0.000 0.620 52 A CB -0.732 18.275 19.000 0.011 0.000 0.821 52 A HN 0.193 nan 8.150 nan 0.000 0.443 53 V N 0.092 119.977 119.914 -0.050 0.000 2.261 53 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 53 V C 2.698 178.762 176.094 -0.051 0.000 1.047 53 V CA 2.078 64.354 62.300 -0.040 0.000 1.015 53 V CB -0.644 31.142 31.823 -0.062 0.000 0.642 53 V HN 0.491 nan 8.190 nan 0.000 0.446 54 M N -0.385 119.137 119.600 -0.130 0.000 2.159 54 M HA -0.158 4.321 4.480 -0.003 0.000 0.263 54 M C 2.087 178.400 176.300 0.022 0.000 1.063 54 M CA 1.628 56.865 55.300 -0.105 0.000 1.110 54 M CB -1.245 31.150 32.600 -0.341 0.000 1.374 54 M HN 0.325 nan 8.290 nan 0.000 0.411 55 K N 0.066 120.495 120.400 0.047 0.000 2.057 55 K HA -0.036 4.282 4.320 -0.003 0.000 0.206 55 K C 2.119 178.746 176.600 0.045 0.000 1.050 55 K CA 1.416 57.744 56.287 0.068 0.000 0.935 55 K CB -0.273 32.271 32.500 0.074 0.000 0.715 55 K HN 0.297 nan 8.250 nan 0.000 0.439 56 A N 1.415 124.255 122.820 0.034 0.000 1.940 56 A HA -0.124 4.194 4.320 -0.003 0.000 0.219 56 A C 2.261 179.862 177.584 0.027 0.000 1.176 56 A CA 1.895 53.951 52.037 0.032 0.000 0.631 56 A CB -0.559 18.461 19.000 0.034 0.000 0.814 56 A HN 0.345 nan 8.150 nan 0.000 0.446 57 A N -1.764 121.070 122.820 0.023 0.000 2.167 57 A HA 0.392 4.711 4.320 -0.003 0.000 0.214 57 A C 1.845 179.445 177.584 0.026 0.000 1.151 57 A CA 1.233 53.282 52.037 0.020 0.000 0.735 57 A CB -0.979 18.029 19.000 0.014 0.000 0.802 57 A HN 1.922 nan 8.150 nan 0.000 0.467 58 G N -1.001 107.820 108.800 0.035 0.000 2.198 58 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.260 58 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.260 58 G C -0.082 174.848 174.900 0.050 0.000 1.025 58 G CA 0.460 45.584 45.100 0.040 0.000 0.769 58 G HN 0.502 nan 8.290 nan 0.000 0.507 59 L N 1.075 122.339 121.223 0.067 0.000 2.295 59 L HA 0.369 4.708 4.340 -0.003 0.000 0.281 59 L C -0.288 176.677 176.870 0.159 0.000 1.018 59 L CA -1.176 53.716 54.840 0.086 0.000 0.841 59 L CB 1.053 43.153 42.059 0.069 0.000 1.218 59 L HN -0.019 nan 8.230 nan 0.000 0.424 60 D N 2.827 123.301 120.400 0.123 0.000 2.399 60 D HA 0.273 4.912 4.640 -0.003 0.000 0.241 60 D C -0.604 175.803 176.300 0.178 0.000 1.133 60 D CA 0.703 54.776 54.000 0.121 0.000 0.890 60 D CB 0.899 41.720 40.800 0.034 0.000 1.201 60 D HN 0.382 nan 8.370 nan 0.000 0.432 61 Y N -2.322 117.976 120.300 -0.003 0.000 2.656 61 Y HA 0.553 5.101 4.550 -0.003 0.000 0.334 61 Y C -1.321 174.571 175.900 -0.012 0.000 1.179 61 Y CA -1.110 56.986 58.100 -0.006 0.000 1.050 61 Y CB 1.218 39.675 38.460 -0.005 0.000 1.308 61 Y HN 0.175 nan 8.280 nan 0.000 0.456 62 E N 2.130 122.321 120.200 -0.014 0.000 2.248 62 E HA 0.483 4.831 4.350 -0.003 0.000 0.267 62 E C -1.973 174.686 176.600 0.099 0.000 0.877 62 E CA -1.163 55.186 56.400 -0.085 0.000 0.759 62 E CB 3.062 32.734 29.700 -0.047 0.000 1.182 62 E HN 0.622 nan 8.360 nan 0.000 0.418 63 L N 3.358 124.626 121.223 0.074 0.000 2.272 63 L HA 0.342 4.680 4.340 -0.003 0.000 0.289 63 L C -1.154 175.735 176.870 0.032 0.000 1.032 63 L CA -0.425 54.479 54.840 0.107 0.000 0.810 63 L CB 0.509 42.662 42.059 0.158 0.000 1.205 63 L HN 0.291 nan 8.230 nan 0.000 0.422 64 K N 3.699 124.108 120.400 0.016 0.000 2.274 64 K HA 0.296 4.615 4.320 -0.003 0.000 0.262 64 K C -0.642 175.959 176.600 0.002 0.000 0.961 64 K CA -0.632 55.656 56.287 0.002 0.000 0.833 64 K CB 1.410 33.906 32.500 -0.008 0.000 1.102 64 K HN 0.479 nan 8.250 nan 0.000 0.436 65 N N 3.914 122.620 118.700 0.010 0.000 2.739 65 N HA 0.038 4.777 4.740 -0.003 0.000 0.266 65 N C 0.715 176.239 175.510 0.023 0.000 1.168 65 N CA -0.241 52.823 53.050 0.023 0.000 1.055 65 N CB -0.272 38.234 38.487 0.031 0.000 1.393 65 N HN 0.658 nan 8.380 nan 0.000 0.514 66 I N -0.847 119.730 120.570 0.013 0.000 3.783 66 I HA 0.455 4.623 4.170 -0.003 0.000 0.310 66 I C 0.911 177.047 176.117 0.032 0.000 1.274 66 I CA -0.150 61.155 61.300 0.010 0.000 1.294 66 I CB -0.327 37.662 38.000 -0.018 0.000 1.051 66 I HN 0.339 nan 8.210 nan 0.000 0.435 67 G N 0.803 109.640 108.800 0.061 0.000 2.707 67 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.686 67 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.686 67 G C -0.264 174.735 174.900 0.164 0.000 1.315 67 G CA -0.048 45.123 45.100 0.120 0.000 0.832 67 G HN 0.411 nan 8.290 nan 0.000 0.573 68 W N -0.064 121.250 121.300 0.023 0.000 2.418 68 W HA -0.038 4.621 4.660 -0.002 0.000 0.319 68 W C 1.945 178.562 176.519 0.164 0.000 1.183 68 W CA 2.220 59.605 57.345 0.066 0.000 1.327 68 W CB -0.118 29.360 29.460 0.030 0.000 1.163 68 W HN 0.682 nan 8.180 nan 0.000 0.479 69 D N 0.190 120.678 120.400 0.147 0.000 2.144 69 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 69 D C -0.616 175.695 176.300 0.019 0.000 0.984 69 D CA 1.500 55.516 54.000 0.026 0.000 0.834 69 D CB -1.706 39.137 40.800 0.072 0.000 0.955 69 D HN 0.188 nan 8.370 nan 0.000 0.465 70 P HA -0.110 nan 4.420 nan 0.000 0.216 70 P C 1.732 178.993 177.300 -0.065 0.000 1.150 70 P CA 0.521 63.619 63.100 -0.004 0.000 0.837 70 P CB 0.000 31.707 31.700 0.011 0.000 0.786 71 L N -1.281 119.864 121.223 -0.130 0.000 1.989 71 L HA -0.155 4.184 4.340 -0.003 0.000 0.211 71 L C 2.070 178.672 176.870 -0.447 0.000 1.071 71 L CA 1.986 56.636 54.840 -0.317 0.000 0.749 71 L CB -1.470 40.322 42.059 -0.445 0.000 0.890 71 L HN -0.137 nan 8.230 nan 0.000 0.431 72 F N -0.092 119.622 119.950 -0.394 0.000 2.186 72 F HA -0.099 4.427 4.527 -0.003 0.000 0.299 72 F C 2.526 178.255 175.800 -0.118 0.000 1.090 72 F CA 1.284 59.079 58.000 -0.342 0.000 1.307 72 F CB -1.147 37.623 39.000 -0.382 0.000 1.019 72 F HN 0.205 nan 8.300 nan 0.000 0.489 73 A N -0.774 122.086 122.820 0.066 0.000 1.933 73 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 73 A C 2.363 179.957 177.584 0.017 0.000 1.175 73 A CA 2.145 54.212 52.037 0.050 0.000 0.628 73 A CB -1.013 18.003 19.000 0.027 0.000 0.814 73 A HN 0.311 nan 8.150 nan 0.000 0.444 74 S N -0.489 115.190 115.700 -0.036 0.000 2.414 74 S HA 0.040 4.508 4.470 -0.003 0.000 0.227 74 S C 1.758 176.326 174.600 -0.054 0.000 1.022 74 S CA 0.906 59.077 58.200 -0.048 0.000 0.958 74 S CB -0.347 62.810 63.200 -0.072 0.000 0.797 74 S HN 0.499 nan 8.310 nan 0.000 0.493 75 L N 1.456 122.619 121.223 -0.099 0.000 2.046 75 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 75 L C 2.742 179.670 176.870 0.097 0.000 1.077 75 L CA 1.250 56.052 54.840 -0.064 0.000 0.747 75 L CB -0.513 41.392 42.059 -0.257 0.000 0.896 75 L HN 0.338 nan 8.230 nan 0.000 0.432 76 Q N -0.516 119.380 119.800 0.160 0.000 2.124 76 Q HA -0.181 4.158 4.340 -0.003 0.000 0.202 76 Q C 2.369 178.397 176.000 0.048 0.000 0.977 76 Q CA 1.907 57.784 55.803 0.123 0.000 0.850 76 Q CB -0.145 28.656 28.738 0.106 0.000 0.901 76 Q HN 0.618 nan 8.270 nan 0.000 0.429 77 S N -0.346 115.373 115.700 0.032 0.000 2.527 77 S HA 0.020 4.488 4.470 -0.003 0.000 0.222 77 S C 0.636 175.242 174.600 0.010 0.000 0.985 77 S CA 0.256 58.465 58.200 0.014 0.000 0.921 77 S CB 0.150 63.355 63.200 0.008 0.000 0.772 77 S HN 0.291 nan 8.310 nan 0.000 0.529 78 K N 0.014 120.422 120.400 0.013 0.000 3.446 78 K HA -0.247 4.072 4.320 -0.003 0.000 0.312 78 K C 0.827 177.426 176.600 -0.002 0.000 1.329 78 K CA 1.060 57.353 56.287 0.009 0.000 0.935 78 K CB -1.742 30.766 32.500 0.013 0.000 1.281 78 K HN 0.666 nan 8.250 nan 0.000 0.457 79 E N 1.132 121.327 120.200 -0.008 0.000 2.204 79 E HA -0.097 4.252 4.350 -0.003 0.000 0.195 79 E C -0.037 176.550 176.600 -0.022 0.000 0.990 79 E CA 0.934 57.327 56.400 -0.013 0.000 0.821 79 E CB 0.376 30.068 29.700 -0.014 0.000 0.750 79 E HN 0.178 nan 8.360 nan 0.000 0.477 80 V N 1.694 121.585 119.914 -0.038 0.000 2.459 80 V HA 0.064 4.182 4.120 -0.003 0.000 0.295 80 V C 0.093 176.159 176.094 -0.047 0.000 1.029 80 V CA -0.535 61.731 62.300 -0.056 0.000 0.874 80 V CB 1.769 33.529 31.823 -0.106 0.000 0.985 80 V HN 0.122 nan 8.190 nan 0.000 0.438 81 D N 3.300 123.687 120.400 -0.022 0.000 2.305 81 D HA 0.144 4.783 4.640 -0.003 0.000 0.206 81 D C 0.346 176.671 176.300 0.041 0.000 0.974 81 D CA 0.917 54.932 54.000 0.025 0.000 0.871 81 D CB 0.870 41.702 40.800 0.052 0.000 0.947 81 D HN 0.461 nan 8.370 nan 0.000 0.516 82 M N -0.345 119.211 119.600 -0.073 0.000 2.562 82 M HA 0.467 4.946 4.480 -0.003 0.000 0.281 82 M C -1.908 174.202 176.300 -0.316 0.000 1.195 82 M CA -0.485 54.684 55.300 -0.218 0.000 0.888 82 M CB 2.659 35.206 32.600 -0.089 0.000 1.731 82 M HN -0.071 nan 8.290 nan 0.000 0.493 83 G N 2.736 111.254 108.800 -0.471 0.000 2.620 83 G HA2 0.759 4.718 3.960 -0.003 0.000 0.301 83 G HA3 0.759 4.718 3.960 -0.003 0.000 0.301 83 G C -2.301 172.398 174.900 -0.336 0.000 1.347 83 G CA -0.598 44.263 45.100 -0.398 0.000 0.971 83 G HN 0.837 nan 8.290 nan 0.000 0.488 84 I N 0.766 121.210 120.570 -0.209 0.000 2.534 84 I HA 0.648 4.817 4.170 -0.003 0.000 0.288 84 I C -0.187 175.908 176.117 -0.036 0.000 1.077 84 I CA -0.602 60.634 61.300 -0.107 0.000 1.051 84 I CB 2.305 40.225 38.000 -0.134 0.000 1.234 84 I HN 0.505 nan 8.210 nan 0.000 0.425 85 S N 4.426 120.136 115.700 0.016 0.000 2.762 85 S HA 0.276 4.745 4.470 -0.003 0.000 0.217 85 S C 0.377 174.915 174.600 -0.102 0.000 0.752 85 S CA 0.342 58.562 58.200 0.033 0.000 1.029 85 S CB -0.197 63.054 63.200 0.085 0.000 1.502 85 S HN 1.324 nan 8.310 nan 0.000 0.510 86 G N 2.142 110.797 108.800 -0.241 0.000 2.295 86 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.287 86 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.287 86 G C -0.135 174.123 174.900 -1.071 0.000 1.055 86 G CA 0.493 44.981 45.100 -1.020 0.000 0.922 86 G HN 0.661 nan 8.290 nan 0.000 0.503 87 I N 1.393 121.704 120.570 -0.433 0.000 2.312 87 I HA 0.203 4.371 4.170 -0.003 0.000 0.291 87 I C 0.969 177.126 176.117 0.066 0.000 1.031 87 I CA -0.467 60.838 61.300 0.007 0.000 1.293 87 I CB 1.083 39.223 38.000 0.232 0.000 1.403 87 I HN 0.036 nan 8.210 nan 0.000 0.484 88 T N 7.271 121.900 114.554 0.125 0.000 2.888 88 T HA 0.283 4.631 4.350 -0.003 0.000 0.301 88 T C 0.390 175.061 174.700 -0.049 0.000 1.001 88 T CA -0.166 62.025 62.100 0.151 0.000 1.147 88 T CB 0.197 69.160 68.868 0.157 0.000 0.931 88 T HN 0.276 nan 8.240 nan 0.000 0.541 89 I N 4.361 124.771 120.570 -0.267 0.000 2.517 89 I HA 0.191 4.359 4.170 -0.003 0.000 0.285 89 I C 1.158 177.104 176.117 -0.285 0.000 1.106 89 I CA 0.002 60.861 61.300 -0.734 0.000 1.402 89 I CB 0.113 37.755 38.000 -0.597 0.000 1.399 89 I HN 0.692 nan 8.210 nan 0.000 0.535 90 T N 0.171 114.607 114.554 -0.197 0.000 2.906 90 T HA 0.304 4.652 4.350 -0.003 0.000 0.295 90 T C 0.457 175.193 174.700 0.060 0.000 1.061 90 T CA -0.859 61.240 62.100 -0.003 0.000 1.000 90 T CB 2.115 71.022 68.868 0.064 0.000 1.103 90 T HN 0.399 nan 8.240 nan 0.000 0.486 91 D N 0.568 121.003 120.400 0.058 0.000 2.123 91 D HA -0.102 4.536 4.640 -0.003 0.000 0.196 91 D C 1.721 178.079 176.300 0.097 0.000 0.992 91 D CA 1.512 55.556 54.000 0.073 0.000 0.833 91 D CB -0.038 40.791 40.800 0.049 0.000 0.954 91 D HN 0.881 nan 8.370 nan 0.000 0.455 92 E N 0.485 120.740 120.200 0.090 0.000 2.077 92 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 92 E C 2.054 178.737 176.600 0.139 0.000 0.989 92 E CA 0.805 57.258 56.400 0.088 0.000 0.800 92 E CB 0.158 29.897 29.700 0.065 0.000 0.746 92 E HN 0.143 nan 8.360 nan 0.000 0.452 93 R N 0.253 120.897 120.500 0.239 0.000 2.115 93 R HA -0.072 4.266 4.340 -0.003 0.000 0.230 93 R C 2.355 178.928 176.300 0.455 0.000 1.111 93 R CA 1.331 57.693 56.100 0.437 0.000 0.976 93 R CB -0.075 30.630 30.300 0.675 0.000 0.870 93 R HN 0.051 nan 8.270 nan 0.000 0.445 94 K N 0.657 121.303 120.400 0.411 0.000 2.280 94 K HA -0.187 4.131 4.320 -0.003 0.000 0.202 94 K C 2.020 178.713 176.600 0.155 0.000 1.047 94 K CA 1.239 57.732 56.287 0.343 0.000 0.942 94 K CB 0.041 32.702 32.500 0.268 0.000 0.739 94 K HN 0.270 nan 8.250 nan 0.000 0.457 95 Q N -0.473 119.379 119.800 0.087 0.000 2.124 95 Q HA -0.101 4.238 4.340 -0.003 0.000 0.202 95 Q C 1.678 177.627 176.000 -0.085 0.000 0.977 95 Q CA 1.523 57.329 55.803 0.005 0.000 0.850 95 Q CB 0.166 28.901 28.738 -0.006 0.000 0.901 95 Q HN 0.129 nan 8.270 nan 0.000 0.429 96 S N -1.418 114.157 115.700 -0.209 0.000 2.506 96 S HA 0.148 4.616 4.470 -0.003 0.000 0.219 96 S C -0.559 173.615 174.600 -0.710 0.000 1.031 96 S CA -0.030 57.839 58.200 -0.552 0.000 0.911 96 S CB 0.418 63.069 63.200 -0.914 0.000 0.812 96 S HN 0.189 nan 8.310 nan 0.000 0.497 97 Y N 1.108 121.413 120.300 0.009 0.000 2.576 97 Y HA 0.567 5.115 4.550 -0.002 0.000 0.346 97 Y C -0.541 175.309 175.900 -0.083 0.000 1.018 97 Y CA -1.839 56.200 58.100 -0.101 0.000 1.050 97 Y CB 0.774 39.064 38.460 -0.284 0.000 1.280 97 Y HN -0.126 nan 8.280 nan 0.000 0.474 98 D N 0.589 121.042 120.400 0.089 0.000 2.229 98 D HA 0.471 5.109 4.640 -0.003 0.000 0.249 98 D C -1.205 175.097 176.300 0.004 0.000 1.027 98 D CA -0.034 54.047 54.000 0.134 0.000 0.923 98 D CB 1.237 42.141 40.800 0.174 0.000 1.174 98 D HN 0.228 nan 8.370 nan 0.000 0.443 99 F N -0.032 120.104 119.950 0.310 0.000 2.577 99 F HA 0.254 4.780 4.527 -0.003 0.000 0.318 99 F C 1.023 177.040 175.800 0.360 0.000 1.065 99 F CA -0.874 57.302 58.000 0.294 0.000 0.929 99 F CB 1.476 40.598 39.000 0.203 0.000 1.237 99 F HN 0.147 nan 8.300 nan 0.000 0.468 100 S N 0.321 116.389 115.700 0.612 0.000 2.596 100 S HA 0.168 4.636 4.470 -0.003 0.000 0.260 100 S C -0.329 174.488 174.600 0.362 0.000 1.336 100 S CA -1.055 57.432 58.200 0.479 0.000 0.993 100 S CB 0.405 63.877 63.200 0.454 0.000 0.923 100 S HN 0.509 nan 8.310 nan 0.000 0.567 101 D N 2.695 123.252 120.400 0.261 0.000 2.443 101 D HA 0.194 4.833 4.640 -0.003 0.000 0.234 101 D C -2.042 174.409 176.300 0.251 0.000 1.172 101 D CA -0.627 53.489 54.000 0.194 0.000 0.878 101 D CB -0.036 40.845 40.800 0.135 0.000 1.204 101 D HN 0.436 nan 8.370 nan 0.000 0.453 102 P HA -0.012 nan 4.420 nan 0.000 0.271 102 P C -0.337 177.150 177.300 0.311 0.000 1.218 102 P CA 0.114 63.341 63.100 0.212 0.000 0.780 102 P CB 0.146 31.904 31.700 0.097 0.000 0.901 103 Y N 0.379 120.898 120.300 0.364 0.000 2.527 103 Y HA 0.641 5.190 4.550 -0.003 0.000 0.247 103 Y C -0.706 175.607 175.900 0.689 0.000 1.138 103 Y CA -0.837 57.555 58.100 0.487 0.000 1.228 103 Y CB 0.349 39.164 38.460 0.592 0.000 1.252 103 Y HN 0.105 nan 8.280 nan 0.000 0.531 104 F N 1.102 121.004 119.950 -0.080 0.000 2.678 104 F HA 0.460 4.985 4.527 -0.003 0.000 0.308 104 F C -1.258 174.315 175.800 -0.378 0.000 1.118 104 F CA -1.296 56.585 58.000 -0.198 0.000 0.959 104 F CB 1.884 40.626 39.000 -0.431 0.000 1.305 104 F HN -0.017 nan 8.300 nan 0.000 0.443 105 E N 2.454 122.297 120.200 -0.594 0.000 2.227 105 E HA 0.853 5.202 4.350 -0.003 0.000 0.268 105 E C -1.610 174.654 176.600 -0.560 0.000 0.907 105 E CA -0.725 55.286 56.400 -0.649 0.000 0.786 105 E CB 2.059 31.405 29.700 -0.590 0.000 1.191 105 E HN 0.828 nan 8.360 nan 0.000 0.411 106 A N 2.210 124.721 122.820 -0.515 0.000 2.568 106 A HA 0.762 5.081 4.320 -0.003 0.000 0.291 106 A C -1.010 176.447 177.584 -0.211 0.000 1.159 106 A CA -0.457 51.406 52.037 -0.289 0.000 0.679 106 A CB 2.034 20.872 19.000 -0.269 0.000 1.285 106 A HN 0.495 nan 8.150 nan 0.000 0.428 107 T N -0.546 113.945 114.554 -0.105 0.000 2.853 107 T HA 0.496 4.844 4.350 -0.003 0.000 0.311 107 T C -1.509 173.134 174.700 -0.095 0.000 1.307 107 T CA -0.469 61.588 62.100 -0.073 0.000 1.019 107 T CB 1.431 70.277 68.868 -0.037 0.000 1.264 107 T HN 0.609 nan 8.240 nan 0.000 0.497 108 Q N 1.583 121.275 119.800 -0.180 0.000 2.373 108 Q HA 0.487 4.826 4.340 -0.003 0.000 0.255 108 Q C 0.299 175.947 176.000 -0.588 0.000 0.980 108 Q CA -0.176 55.364 55.803 -0.437 0.000 0.882 108 Q CB 1.171 29.483 28.738 -0.710 0.000 1.249 108 Q HN 0.679 nan 8.270 nan 0.000 0.438 109 V N -1.441 118.197 119.914 -0.460 0.000 3.158 109 V HA 0.657 4.776 4.120 -0.003 0.000 0.311 109 V C -0.359 175.602 176.094 -0.221 0.000 1.181 109 V CA -1.177 60.951 62.300 -0.287 0.000 1.054 109 V CB 1.882 33.653 31.823 -0.088 0.000 1.085 109 V HN 0.611 nan 8.190 nan 0.000 0.446 110 I N 1.971 122.527 120.570 -0.024 0.000 2.339 110 I HA 0.473 4.641 4.170 -0.003 0.000 0.290 110 I C -0.804 175.323 176.117 0.018 0.000 0.994 110 I CA -0.485 60.837 61.300 0.037 0.000 1.191 110 I CB 1.559 39.646 38.000 0.145 0.000 1.343 110 I HN 0.496 nan 8.210 nan 0.000 0.458 111 L N 9.449 130.669 121.223 -0.005 0.000 2.282 111 L HA 0.698 5.036 4.340 -0.003 0.000 0.288 111 L C -0.343 176.523 176.870 -0.007 0.000 1.033 111 L CA -0.236 54.596 54.840 -0.013 0.000 0.807 111 L CB 1.319 43.347 42.059 -0.052 0.000 1.209 111 L HN 0.460 nan 8.230 nan 0.000 0.423 112 V N 1.385 121.301 119.914 0.004 0.000 3.130 112 V HA 0.600 4.718 4.120 -0.003 0.000 0.310 112 V C -0.315 175.783 176.094 0.008 0.000 1.158 112 V CA -1.318 60.984 62.300 0.005 0.000 1.029 112 V CB 1.615 33.447 31.823 0.016 0.000 1.057 112 V HN 0.654 nan 8.190 nan 0.000 0.436 113 K N 0.951 121.354 120.400 0.005 0.000 2.436 113 K HA 0.160 4.478 4.320 -0.003 0.000 0.275 113 K C 1.083 177.691 176.600 0.013 0.000 0.999 113 K CA 0.183 56.476 56.287 0.010 0.000 0.980 113 K CB 0.654 33.157 32.500 0.005 0.000 0.919 113 K HN 0.777 nan 8.250 nan 0.000 0.484 114 Q N 0.829 120.639 119.800 0.016 0.000 2.217 114 Q HA -0.181 4.158 4.340 -0.003 0.000 0.209 114 Q C 1.749 177.756 176.000 0.012 0.000 0.988 114 Q CA 1.749 57.561 55.803 0.015 0.000 0.878 114 Q CB -0.104 28.642 28.738 0.014 0.000 0.909 114 Q HN 0.902 nan 8.270 nan 0.000 0.424 115 G N -0.060 108.746 108.800 0.009 0.000 2.848 115 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.208 115 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.208 115 G C 0.322 175.226 174.900 0.008 0.000 1.152 115 G CA -0.061 45.044 45.100 0.008 0.000 0.789 115 G HN 0.192 nan 8.290 nan 0.000 0.531 116 S N 1.286 116.992 115.700 0.009 0.000 2.549 116 S HA 0.249 4.718 4.470 -0.003 0.000 0.286 116 S C -0.391 174.216 174.600 0.012 0.000 1.314 116 S CA -0.901 57.305 58.200 0.009 0.000 1.062 116 S CB 1.351 64.558 63.200 0.011 0.000 0.865 116 S HN 0.137 nan 8.310 nan 0.000 0.498 117 P HA 0.084 nan 4.420 nan 0.000 0.241 117 P C -0.051 177.259 177.300 0.017 0.000 1.191 117 P CA 0.027 63.133 63.100 0.011 0.000 0.771 117 P CB -0.124 31.580 31.700 0.007 0.000 0.929 118 V N 1.636 121.562 119.914 0.020 0.000 2.540 118 V HA -0.050 4.069 4.120 -0.003 0.000 0.297 118 V C 1.447 177.565 176.094 0.039 0.000 1.024 118 V CA 0.954 63.273 62.300 0.031 0.000 1.105 118 V CB 0.138 31.983 31.823 0.037 0.000 0.938 118 V HN 0.131 nan 8.190 nan 0.000 0.482 119 K N 3.022 123.447 120.400 0.042 0.000 2.425 119 K HA 0.233 4.552 4.320 -0.003 0.000 0.201 119 K C 0.148 176.781 176.600 0.055 0.000 1.128 119 K CA 0.022 56.335 56.287 0.043 0.000 1.000 119 K CB 0.453 32.972 32.500 0.031 0.000 0.961 119 K HN 0.892 nan 8.250 nan 0.000 0.555 120 N N -1.812 116.928 118.700 0.066 0.000 3.020 120 N HA 0.300 5.038 4.740 -0.003 0.000 0.248 120 N C 0.170 175.744 175.510 0.107 0.000 1.480 120 N CA -0.381 52.713 53.050 0.072 0.000 0.874 120 N CB 0.604 39.111 38.487 0.033 0.000 1.433 120 N HN -0.165 nan 8.380 nan 0.000 0.530 121 A N -0.058 122.816 122.820 0.090 0.000 1.940 121 A HA -0.036 4.282 4.320 -0.003 0.000 0.219 121 A C 1.708 179.461 177.584 0.281 0.000 1.176 121 A CA 1.234 53.378 52.037 0.179 0.000 0.631 121 A CB -1.091 17.848 19.000 -0.101 0.000 0.814 121 A HN 0.606 nan 8.150 nan 0.000 0.446 122 L N -0.533 120.776 121.223 0.144 0.000 2.275 122 L HA -0.130 4.209 4.340 -0.003 0.000 0.215 122 L C 1.386 178.351 176.870 0.158 0.000 1.119 122 L CA 0.803 55.748 54.840 0.175 0.000 0.790 122 L CB -0.485 41.613 42.059 0.065 0.000 0.919 122 L HN 0.278 nan 8.230 nan 0.000 0.443 123 D N 0.212 120.675 120.400 0.106 0.000 2.351 123 D HA -0.098 4.541 4.640 -0.003 0.000 0.216 123 D C 1.948 178.260 176.300 0.021 0.000 0.968 123 D CA 0.944 54.978 54.000 0.058 0.000 0.899 123 D CB 0.094 40.922 40.800 0.046 0.000 0.907 123 D HN 0.347 nan 8.370 nan 0.000 0.514 124 L N 0.141 121.373 121.223 0.015 0.000 2.591 124 L HA 0.063 4.401 4.340 -0.003 0.000 0.228 124 L C 0.716 177.360 176.870 -0.376 0.000 1.133 124 L CA 0.006 54.719 54.840 -0.212 0.000 0.880 124 L CB -0.030 41.814 42.059 -0.358 0.000 1.033 124 L HN -0.260 nan 8.230 nan 0.000 0.450 125 K N 0.803 121.144 120.400 -0.097 0.000 2.511 125 K HA 0.082 4.400 4.320 -0.003 0.000 0.280 125 K C 1.293 177.822 176.600 -0.118 0.000 1.008 125 K CA 0.768 57.025 56.287 -0.050 0.000 1.050 125 K CB 0.285 32.823 32.500 0.063 0.000 0.889 125 K HN 0.260 nan 8.250 nan 0.000 0.484 126 G N 2.192 110.896 108.800 -0.160 0.000 2.205 126 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.269 126 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.269 126 G C -0.031 174.795 174.900 -0.125 0.000 0.977 126 G CA 0.516 45.528 45.100 -0.146 0.000 0.652 126 G HN 0.443 nan 8.290 nan 0.000 0.539 127 K N 0.714 121.018 120.400 -0.160 0.000 2.106 127 K HA 0.615 4.934 4.320 -0.003 0.000 0.246 127 K C 0.673 177.224 176.600 -0.082 0.000 0.987 127 K CA 0.154 56.374 56.287 -0.111 0.000 0.904 127 K CB 0.826 33.254 32.500 -0.120 0.000 1.071 127 K HN 0.420 nan 8.250 nan 0.000 0.453 128 T N -1.423 113.112 114.554 -0.033 0.000 2.806 128 T HA 0.655 5.003 4.350 -0.003 0.000 0.290 128 T C 0.396 175.093 174.700 -0.006 0.000 0.966 128 T CA -0.690 61.415 62.100 0.008 0.000 1.060 128 T CB 0.043 68.927 68.868 0.027 0.000 0.927 128 T HN 0.357 nan 8.240 nan 0.000 0.485 129 I N 2.381 122.951 120.570 0.000 0.000 2.466 129 I HA 0.539 4.707 4.170 -0.003 0.000 0.289 129 I C 0.735 176.886 176.117 0.057 0.000 1.026 129 I CA -1.106 60.201 61.300 0.012 0.000 1.078 129 I CB 2.093 40.090 38.000 -0.005 0.000 1.249 129 I HN 0.905 nan 8.210 nan 0.000 0.429 130 G N 5.391 114.260 108.800 0.115 0.000 2.348 130 G HA2 0.640 4.599 3.960 -0.003 0.000 0.312 130 G HA3 0.640 4.599 3.960 -0.003 0.000 0.312 130 G C -0.542 174.461 174.900 0.171 0.000 1.126 130 G CA -0.371 44.883 45.100 0.257 0.000 0.865 130 G HN 0.540 nan 8.290 nan 0.000 0.474 131 V N -0.079 119.926 119.914 0.153 0.000 3.160 131 V HA 0.671 4.789 4.120 -0.003 0.000 0.310 131 V C -0.441 175.710 176.094 0.096 0.000 1.181 131 V CA -1.324 61.024 62.300 0.080 0.000 1.047 131 V CB 1.593 33.428 31.823 0.019 0.000 1.068 131 V HN 0.794 nan 8.190 nan 0.000 0.441 132 Q N 1.974 121.780 119.800 0.011 0.000 2.261 132 Q HA 0.276 4.614 4.340 -0.003 0.000 0.252 132 Q C 0.252 176.218 176.000 -0.057 0.000 0.915 132 Q CA -0.315 55.460 55.803 -0.048 0.000 0.915 132 Q CB 0.819 29.410 28.738 -0.246 0.000 1.204 132 Q HN 0.932 nan 8.270 nan 0.000 0.421 133 N N 2.504 121.203 118.700 -0.002 0.000 2.356 133 N HA -0.112 4.627 4.740 -0.003 0.000 0.252 133 N C -0.449 175.150 175.510 0.149 0.000 1.241 133 N CA 1.084 54.161 53.050 0.045 0.000 0.861 133 N CB 0.241 38.774 38.487 0.076 0.000 1.075 133 N HN 0.900 nan 8.380 nan 0.000 0.461 134 A N 1.376 124.254 122.820 0.097 0.000 2.739 134 A HA -0.171 4.148 4.320 -0.003 0.000 0.296 134 A C 0.330 178.060 177.584 0.244 0.000 1.488 134 A CA 1.375 53.478 52.037 0.109 0.000 0.746 134 A CB -2.411 16.598 19.000 0.015 0.000 1.047 134 A HN 0.873 nan 8.150 nan 0.000 0.477 135 T N -4.103 110.521 114.554 0.118 0.000 2.930 135 T HA 0.681 5.029 4.350 -0.003 0.000 0.290 135 T C 1.359 176.088 174.700 0.048 0.000 1.052 135 T CA 0.360 62.504 62.100 0.073 0.000 1.017 135 T CB 1.319 70.111 68.868 -0.127 0.000 1.137 135 T HN 1.365 nan 8.240 nan 0.000 0.511 136 T N -1.510 113.076 114.554 0.054 0.000 2.803 136 T HA 0.010 4.358 4.350 -0.003 0.000 0.269 136 T C 2.249 176.973 174.700 0.040 0.000 1.052 136 T CA 1.341 63.474 62.100 0.054 0.000 1.136 136 T CB -1.209 67.700 68.868 0.067 0.000 0.864 136 T HN 0.876 nan 8.240 nan 0.000 0.467 137 G N 1.046 109.850 108.800 0.007 0.000 2.421 137 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.216 137 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.216 137 G C 1.521 176.447 174.900 0.043 0.000 1.171 137 G CA 0.923 46.023 45.100 -0.001 0.000 0.775 137 G HN 0.639 nan 8.290 nan 0.000 0.543 138 Q N 0.230 120.047 119.800 0.027 0.000 2.096 138 Q HA -0.176 4.162 4.340 -0.003 0.000 0.204 138 Q C 2.380 178.413 176.000 0.054 0.000 0.982 138 Q CA 1.985 57.808 55.803 0.033 0.000 0.850 138 Q CB -0.279 28.464 28.738 0.007 0.000 0.901 138 Q HN 0.699 nan 8.270 nan 0.000 0.422 139 E N -0.283 119.948 120.200 0.052 0.000 2.051 139 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 139 E C 1.863 178.508 176.600 0.074 0.000 0.991 139 E CA 1.195 57.628 56.400 0.054 0.000 0.799 139 E CB -0.267 29.463 29.700 0.050 0.000 0.748 139 E HN 0.466 nan 8.360 nan 0.000 0.449 140 A N 1.336 124.223 122.820 0.112 0.000 1.883 140 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 140 A C 2.471 180.157 177.584 0.169 0.000 1.186 140 A CA 2.087 54.231 52.037 0.179 0.000 0.624 140 A CB -1.008 18.191 19.000 0.333 0.000 0.822 140 A HN 0.461 nan 8.150 nan 0.000 0.444 141 A N -0.269 122.684 122.820 0.223 0.000 1.908 141 A HA -0.202 4.117 4.320 -0.003 0.000 0.218 141 A C 1.934 179.678 177.584 0.266 0.000 1.181 141 A CA 1.771 54.013 52.037 0.342 0.000 0.627 141 A CB -0.564 18.613 19.000 0.295 0.000 0.818 141 A HN 0.655 nan 8.150 nan 0.000 0.445 142 E N -0.579 119.703 120.200 0.137 0.000 2.106 142 E HA -0.172 4.177 4.350 -0.003 0.000 0.192 142 E C 2.081 178.702 176.600 0.035 0.000 0.984 142 E CA 1.129 57.586 56.400 0.096 0.000 0.806 142 E CB -0.130 29.600 29.700 0.050 0.000 0.750 142 E HN 0.671 nan 8.360 nan 0.000 0.458 143 K N 1.114 121.507 120.400 -0.012 0.000 2.103 143 K HA -0.168 4.151 4.320 -0.003 0.000 0.207 143 K C 1.962 178.459 176.600 -0.172 0.000 1.048 143 K CA 1.082 57.331 56.287 -0.065 0.000 0.930 143 K CB 0.025 32.495 32.500 -0.050 0.000 0.716 143 K HN 0.111 nan 8.250 nan 0.000 0.444 144 L N -0.713 120.295 121.223 -0.359 0.000 2.162 144 L HA 0.002 4.340 4.340 -0.003 0.000 0.205 144 L C 1.288 177.715 176.870 -0.737 0.000 1.086 144 L CA 0.658 55.044 54.840 -0.758 0.000 0.778 144 L CB 0.029 41.249 42.059 -1.398 0.000 0.928 144 L HN 0.106 nan 8.230 nan 0.000 0.446 145 F N -0.623 119.378 119.950 0.085 0.000 2.746 145 F HA 0.490 5.016 4.527 -0.003 0.000 0.320 145 F C 1.237 177.137 175.800 0.167 0.000 1.097 145 F CA -0.214 57.856 58.000 0.117 0.000 1.195 145 F CB -0.278 38.836 39.000 0.190 0.000 1.056 145 F HN 0.008 nan 8.300 nan 0.000 0.562 146 G N 1.548 110.473 108.800 0.209 0.000 2.819 146 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.682 146 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.682 146 G C -0.484 174.550 174.900 0.224 0.000 1.481 146 G CA -1.046 44.159 45.100 0.175 0.000 0.904 146 G HN 0.235 nan 8.290 nan 0.000 0.563 147 K N 0.413 120.887 120.400 0.123 0.000 2.326 147 K HA 0.604 4.923 4.320 -0.003 0.000 0.275 147 K C 0.828 177.481 176.600 0.089 0.000 1.018 147 K CA 0.746 57.064 56.287 0.052 0.000 0.962 147 K CB 1.141 33.655 32.500 0.023 0.000 0.953 147 K HN 1.547 nan 8.250 nan 0.000 0.475 148 G N 1.463 110.212 108.800 -0.086 0.000 2.328 148 G HA2 0.095 4.053 3.960 -0.003 0.000 0.295 148 G HA3 0.095 4.053 3.960 -0.003 0.000 0.295 148 G C -2.544 172.238 174.900 -0.197 0.000 1.413 148 G CA -0.932 44.159 45.100 -0.014 0.000 0.817 148 G HN 0.343 nan 8.290 nan 0.000 0.546 149 P HA -0.126 nan 4.420 nan 0.000 0.222 149 P C 1.332 178.606 177.300 -0.044 0.000 1.147 149 P CA 1.607 64.689 63.100 -0.029 0.000 0.790 149 P CB -0.256 31.466 31.700 0.037 0.000 0.780 150 H N -0.869 118.191 119.070 -0.016 0.000 2.518 150 H HA 0.010 4.564 4.556 -0.003 0.000 0.289 150 H C 0.618 175.927 175.328 -0.032 0.000 1.051 150 H CA 0.301 56.332 56.048 -0.028 0.000 1.280 150 H CB -0.618 29.122 29.762 -0.037 0.000 1.380 150 H HN 0.106 nan 8.280 nan 0.000 0.566 151 I N 3.023 123.334 120.570 -0.431 0.000 2.297 151 I HA 0.158 4.327 4.170 -0.003 0.000 0.291 151 I C 0.011 176.002 176.117 -0.209 0.000 1.033 151 I CA -0.699 60.443 61.300 -0.262 0.000 1.253 151 I CB 1.318 39.150 38.000 -0.280 0.000 1.396 151 I HN -0.044 nan 8.210 nan 0.000 0.476 152 K N 6.759 127.052 120.400 -0.180 0.000 2.211 152 K HA 0.430 4.749 4.320 -0.003 0.000 0.275 152 K C -0.312 175.909 176.600 -0.632 0.000 1.024 152 K CA -0.560 55.517 56.287 -0.350 0.000 0.887 152 K CB 1.769 34.154 32.500 -0.192 0.000 1.084 152 K HN 0.411 nan 8.250 nan 0.000 0.463 153 K N 3.065 123.010 120.400 -0.759 0.000 2.394 153 K HA 0.396 4.714 4.320 -0.003 0.000 0.260 153 K C -0.841 175.351 176.600 -0.681 0.000 0.967 153 K CA -0.459 55.484 56.287 -0.573 0.000 0.855 153 K CB 0.794 33.134 32.500 -0.267 0.000 1.101 153 K HN 0.258 nan 8.250 nan 0.000 0.433 154 F N 0.698 120.638 119.950 -0.017 0.000 2.507 154 F HA 0.200 4.726 4.527 -0.002 0.000 0.327 154 F C 1.623 177.423 175.800 -0.001 0.000 1.068 154 F CA -1.007 56.987 58.000 -0.010 0.000 0.965 154 F CB 1.422 40.409 39.000 -0.023 0.000 1.192 154 F HN 0.476 nan 8.300 nan 0.000 0.476 155 E N 0.465 120.789 120.200 0.206 0.000 2.274 155 E HA -0.050 4.299 4.350 -0.003 0.000 0.194 155 E C 0.303 176.977 176.600 0.122 0.000 0.996 155 E CA 0.840 57.332 56.400 0.153 0.000 0.840 155 E CB -0.038 29.744 29.700 0.136 0.000 0.772 155 E HN 0.636 nan 8.360 nan 0.000 0.491 156 T N -4.570 110.048 114.554 0.106 0.000 2.907 156 T HA 0.340 4.688 4.350 -0.003 0.000 0.292 156 T C 0.898 175.611 174.700 0.022 0.000 1.043 156 T CA -0.319 61.804 62.100 0.039 0.000 1.003 156 T CB 1.489 70.386 68.868 0.049 0.000 1.084 156 T HN -0.193 nan 8.240 nan 0.000 0.483 157 T N 1.360 115.910 114.554 -0.008 0.000 2.833 157 T HA -0.091 4.257 4.350 -0.003 0.000 0.269 157 T C 2.101 176.777 174.700 -0.040 0.000 1.054 157 T CA 1.197 63.305 62.100 0.013 0.000 1.135 157 T CB -0.341 68.609 68.868 0.137 0.000 0.869 157 T HN 0.512 nan 8.240 nan 0.000 0.466 158 V N 1.242 121.144 119.914 -0.020 0.000 2.282 158 V HA -0.175 3.943 4.120 -0.003 0.000 0.249 158 V C 2.628 178.644 176.094 -0.130 0.000 1.057 158 V CA 1.526 63.792 62.300 -0.057 0.000 1.032 158 V CB -0.713 31.113 31.823 0.004 0.000 0.645 158 V HN 0.334 nan 8.190 nan 0.000 0.447 159 V N 0.013 119.844 119.914 -0.138 0.000 2.427 159 V HA -0.197 3.921 4.120 -0.003 0.000 0.248 159 V C 2.661 178.417 176.094 -0.562 0.000 1.051 159 V CA 1.689 63.821 62.300 -0.280 0.000 1.048 159 V CB -1.054 30.647 31.823 -0.203 0.000 0.666 159 V HN 0.557 nan 8.190 nan 0.000 0.456 160 A N 0.316 122.871 122.820 -0.442 0.000 1.883 160 A HA -0.220 4.099 4.320 -0.003 0.000 0.217 160 A C 2.172 179.556 177.584 -0.334 0.000 1.186 160 A CA 2.143 53.925 52.037 -0.425 0.000 0.624 160 A CB -0.581 18.423 19.000 0.006 0.000 0.822 160 A HN 0.505 nan 8.150 nan 0.000 0.444 161 I N -0.602 119.797 120.570 -0.285 0.000 2.226 161 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 161 I C 2.571 178.519 176.117 -0.281 0.000 1.100 161 I CA 1.140 62.245 61.300 -0.326 0.000 1.374 161 I CB -0.337 37.359 38.000 -0.507 0.000 1.057 161 I HN 0.281 nan 8.210 nan 0.000 0.413 162 M N -0.086 119.356 119.600 -0.263 0.000 2.149 162 M HA -0.232 4.247 4.480 -0.003 0.000 0.261 162 M C 2.195 178.375 176.300 -0.198 0.000 1.064 162 M CA 1.696 56.879 55.300 -0.195 0.000 1.102 162 M CB -1.167 31.326 32.600 -0.177 0.000 1.369 162 M HN 0.170 nan 8.290 nan 0.000 0.408 163 E N 0.457 120.480 120.200 -0.295 0.000 2.285 163 E HA -0.093 4.255 4.350 -0.003 0.000 0.194 163 E C 1.810 178.335 176.600 -0.126 0.000 0.997 163 E CA 0.382 56.643 56.400 -0.231 0.000 0.845 163 E CB -0.130 29.352 29.700 -0.364 0.000 0.782 163 E HN 0.292 nan 8.360 nan 0.000 0.491 164 L N 0.157 121.298 121.223 -0.136 0.000 1.994 164 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 164 L C 1.944 178.773 176.870 -0.069 0.000 1.071 164 L CA 1.696 56.484 54.840 -0.087 0.000 0.745 164 L CB -0.486 41.509 42.059 -0.107 0.000 0.892 164 L HN 0.236 nan 8.230 nan 0.000 0.431 165 L N 0.278 121.452 121.223 -0.081 0.000 2.079 165 L HA -0.207 4.132 4.340 -0.003 0.000 0.210 165 L C 1.797 178.648 176.870 -0.031 0.000 1.081 165 L CA 1.525 56.340 54.840 -0.042 0.000 0.752 165 L CB -0.934 41.107 42.059 -0.029 0.000 0.896 165 L HN 0.570 nan 8.230 nan 0.000 0.433 166 N N -0.118 118.556 118.700 -0.043 0.000 2.336 166 N HA 0.037 4.776 4.740 -0.003 0.000 0.189 166 N C 1.199 176.697 175.510 -0.020 0.000 1.113 166 N CA 0.744 53.777 53.050 -0.029 0.000 0.858 166 N CB 0.397 38.864 38.487 -0.034 0.000 0.970 166 N HN 0.241 nan 8.380 nan 0.000 0.471 167 G N -1.469 107.319 108.800 -0.020 0.000 2.179 167 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.260 167 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.260 167 G C 1.010 175.909 174.900 -0.001 0.000 0.977 167 G CA 0.251 45.346 45.100 -0.009 0.000 0.641 167 G HN 0.672 nan 8.290 nan 0.000 0.533 168 G N -0.606 108.192 108.800 -0.003 0.000 2.422 168 G HA2 0.369 4.327 3.960 -0.003 0.000 0.218 168 G HA3 0.369 4.327 3.960 -0.003 0.000 0.218 168 G C 0.935 175.862 174.900 0.046 0.000 1.140 168 G CA 2.285 47.399 45.100 0.023 0.000 0.775 168 G HN 1.834 nan 8.290 nan 0.000 0.545 169 V N -3.935 115.997 119.914 0.031 0.000 3.040 169 V HA 0.555 4.674 4.120 -0.003 0.000 0.312 169 V C -0.007 176.093 176.094 0.010 0.000 1.115 169 V CA -0.835 61.489 62.300 0.040 0.000 0.998 169 V CB 2.080 33.951 31.823 0.079 0.000 1.042 169 V HN -0.065 nan 8.190 nan 0.000 0.433 170 D N 1.498 121.901 120.400 0.004 0.000 2.289 170 D HA 0.419 5.057 4.640 -0.003 0.000 0.207 170 D C 0.668 176.963 176.300 -0.007 0.000 0.966 170 D CA 1.790 55.785 54.000 -0.008 0.000 0.868 170 D CB 1.019 41.807 40.800 -0.020 0.000 0.943 170 D HN 1.045 nan 8.370 nan 0.000 0.514 171 A N -0.321 122.497 122.820 -0.003 0.000 2.610 171 A HA 0.555 4.873 4.320 -0.003 0.000 0.291 171 A C -1.454 176.137 177.584 0.011 0.000 1.086 171 A CA -0.567 51.472 52.037 0.003 0.000 0.677 171 A CB 1.518 20.526 19.000 0.013 0.000 1.278 171 A HN -0.112 nan 8.150 nan 0.000 0.414 172 V N 1.273 121.188 119.914 0.001 0.000 2.604 172 V HA 0.516 4.635 4.120 -0.003 0.000 0.305 172 V C -0.656 175.437 176.094 -0.002 0.000 1.043 172 V CA -0.306 61.995 62.300 0.001 0.000 0.888 172 V CB 1.735 33.532 31.823 -0.044 0.000 0.995 172 V HN 0.685 nan 8.190 nan 0.000 0.429 173 I N 3.760 124.334 120.570 0.006 0.000 2.355 173 I HA 0.593 4.762 4.170 -0.003 0.000 0.288 173 I C 0.052 176.132 176.117 -0.061 0.000 0.999 173 I CA 0.189 61.461 61.300 -0.047 0.000 1.163 173 I CB 1.769 39.767 38.000 -0.004 0.000 1.316 173 I HN 0.702 nan 8.210 nan 0.000 0.454 174 T N 3.316 117.814 114.554 -0.092 0.000 2.731 174 T HA 0.275 4.624 4.350 -0.003 0.000 0.300 174 T C -1.405 173.268 174.700 -0.044 0.000 1.283 174 T CA -0.643 61.437 62.100 -0.033 0.000 1.005 174 T CB 1.474 70.346 68.868 0.007 0.000 1.420 174 T HN 0.406 nan 8.240 nan 0.000 0.503 175 D N 2.309 122.741 120.400 0.054 0.000 2.414 175 D HA 0.161 4.800 4.640 -0.003 0.000 0.242 175 D C 1.506 177.818 176.300 0.020 0.000 1.129 175 D CA -0.089 53.955 54.000 0.073 0.000 0.885 175 D CB 0.678 41.630 40.800 0.253 0.000 1.198 175 D HN 0.569 nan 8.370 nan 0.000 0.437 176 N N 1.862 120.574 118.700 0.020 0.000 2.104 176 N HA -0.241 4.497 4.740 -0.003 0.000 0.190 176 N C 1.416 176.958 175.510 0.053 0.000 1.024 176 N CA 1.591 54.649 53.050 0.013 0.000 0.853 176 N CB -0.575 37.910 38.487 -0.003 0.000 1.008 176 N HN 0.379 nan 8.380 nan 0.000 0.424 177 A N 0.725 123.627 122.820 0.136 0.000 2.015 177 A HA 0.064 4.382 4.320 -0.003 0.000 0.219 177 A C 2.528 180.145 177.584 0.056 0.000 1.163 177 A CA 1.239 53.383 52.037 0.177 0.000 0.646 177 A CB -0.579 18.647 19.000 0.377 0.000 0.806 177 A HN 0.188 nan 8.150 nan 0.000 0.448 178 V N -0.414 119.487 119.914 -0.022 0.000 2.379 178 V HA -0.155 3.964 4.120 -0.003 0.000 0.245 178 V C 3.027 179.066 176.094 -0.092 0.000 1.044 178 V CA 1.696 63.876 62.300 -0.201 0.000 1.036 178 V CB -1.083 30.395 31.823 -0.575 0.000 0.664 178 V HN 0.583 nan 8.190 nan 0.000 0.453 179 A N 0.570 123.358 122.820 -0.053 0.000 1.877 179 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 179 A C 2.061 179.666 177.584 0.035 0.000 1.186 179 A CA 2.059 54.090 52.037 -0.010 0.000 0.620 179 A CB -0.680 18.306 19.000 -0.023 0.000 0.822 179 A HN 0.576 nan 8.150 nan 0.000 0.443 180 N N -0.274 118.440 118.700 0.022 0.000 2.120 180 N HA -0.159 4.579 4.740 -0.003 0.000 0.188 180 N C 1.704 177.221 175.510 0.011 0.000 1.024 180 N CA 1.648 54.715 53.050 0.027 0.000 0.852 180 N CB -0.418 38.091 38.487 0.037 0.000 1.003 180 N HN 0.678 nan 8.380 nan 0.000 0.424 181 E N 0.037 120.230 120.200 -0.012 0.000 2.077 181 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 181 E C 1.899 178.455 176.600 -0.074 0.000 0.989 181 E CA 0.917 57.276 56.400 -0.069 0.000 0.800 181 E CB -0.349 29.268 29.700 -0.138 0.000 0.746 181 E HN 0.463 nan 8.360 nan 0.000 0.452 182 Y N -0.222 120.005 120.300 -0.121 0.000 2.163 182 Y HA -0.174 4.375 4.550 -0.002 0.000 0.288 182 Y C 2.062 177.914 175.900 -0.080 0.000 1.136 182 Y CA 1.716 59.750 58.100 -0.111 0.000 1.147 182 Y CB -0.250 38.147 38.460 -0.105 0.000 0.987 182 Y HN -0.050 nan 8.280 nan 0.000 0.509 183 V N 0.741 120.702 119.914 0.077 0.000 2.343 183 V HA -0.330 3.788 4.120 -0.003 0.000 0.247 183 V C 2.358 178.407 176.094 -0.075 0.000 1.051 183 V CA 2.372 64.684 62.300 0.019 0.000 1.036 183 V CB -0.689 31.167 31.823 0.055 0.000 0.654 183 V HN 0.329 nan 8.190 nan 0.000 0.451 184 K N 0.303 120.659 120.400 -0.073 0.000 2.097 184 K HA -0.188 4.130 4.320 -0.003 0.000 0.206 184 K C 1.759 178.284 176.600 -0.125 0.000 1.049 184 K CA 2.078 58.316 56.287 -0.080 0.000 0.933 184 K CB -0.186 32.277 32.500 -0.062 0.000 0.717 184 K HN 0.555 nan 8.250 nan 0.000 0.442 185 N N 0.045 118.631 118.700 -0.190 0.000 2.463 185 N HA -0.003 4.735 4.740 -0.003 0.000 0.181 185 N C -0.420 174.926 175.510 -0.273 0.000 1.078 185 N CA 0.393 53.306 53.050 -0.227 0.000 0.902 185 N CB 0.389 38.718 38.487 -0.262 0.000 0.970 185 N HN 0.124 nan 8.380 nan 0.000 0.451 186 N N 0.226 118.732 118.700 -0.323 0.000 2.672 186 N HA 0.117 4.855 4.740 -0.003 0.000 0.295 186 N C -2.208 173.203 175.510 -0.166 0.000 1.924 186 N CA -0.734 52.126 53.050 -0.315 0.000 0.851 186 N CB 1.413 39.528 38.487 -0.620 0.000 1.281 186 N HN 0.152 nan 8.380 nan 0.000 0.494 187 P HA -0.103 nan 4.420 nan 0.000 0.218 187 P C 0.792 178.068 177.300 -0.040 0.000 1.148 187 P CA 1.165 64.229 63.100 -0.060 0.000 0.822 187 P CB 0.440 32.110 31.700 -0.051 0.000 0.784 188 N N -0.063 118.609 118.700 -0.047 0.000 2.453 188 N HA -0.078 4.660 4.740 -0.003 0.000 0.183 188 N C 1.434 176.938 175.510 -0.011 0.000 1.041 188 N CA 0.792 53.825 53.050 -0.028 0.000 0.900 188 N CB -0.311 38.157 38.487 -0.032 0.000 0.961 188 N HN 0.215 nan 8.380 nan 0.000 0.443 189 K N 0.819 121.217 120.400 -0.003 0.000 2.418 189 K HA 0.075 4.393 4.320 -0.003 0.000 0.195 189 K C 0.034 176.660 176.600 0.043 0.000 1.035 189 K CA 0.070 56.381 56.287 0.039 0.000 1.003 189 K CB 0.306 32.871 32.500 0.109 0.000 0.793 189 K HN -0.044 nan 8.250 nan 0.000 0.494 190 K N 0.944 121.359 120.400 0.025 0.000 3.419 190 K HA -0.176 4.142 4.320 -0.003 0.000 0.272 190 K C -0.257 176.363 176.600 0.034 0.000 0.973 190 K CA 0.565 56.864 56.287 0.021 0.000 0.749 190 K CB -2.136 30.372 32.500 0.013 0.000 1.403 190 K HN 0.233 nan 8.250 nan 0.000 0.456 191 L N 0.238 121.493 121.223 0.053 0.000 2.331 191 L HA 0.448 4.787 4.340 -0.003 0.000 0.268 191 L C 0.753 177.651 176.870 0.046 0.000 1.015 191 L CA -0.817 54.058 54.840 0.059 0.000 0.807 191 L CB 1.648 43.772 42.059 0.107 0.000 1.293 191 L HN 0.332 nan 8.230 nan 0.000 0.451 192 Q N -0.139 119.683 119.800 0.038 0.000 2.418 192 Q HA 0.598 4.936 4.340 -0.003 0.000 0.282 192 Q C -1.870 174.148 176.000 0.031 0.000 1.044 192 Q CA -0.900 54.923 55.803 0.033 0.000 0.813 192 Q CB 2.369 31.122 28.738 0.026 0.000 1.428 192 Q HN 0.284 nan 8.270 nan 0.000 0.402 193 V N 2.833 122.766 119.914 0.031 0.000 2.407 193 V HA 0.363 4.482 4.120 -0.003 0.000 0.278 193 V C -0.332 175.784 176.094 0.037 0.000 1.037 193 V CA -0.662 61.655 62.300 0.029 0.000 0.900 193 V CB 1.200 33.038 31.823 0.025 0.000 0.983 193 V HN 0.665 nan 8.190 nan 0.000 0.459 194 I N 4.597 125.196 120.570 0.050 0.000 2.330 194 I HA 0.434 4.602 4.170 -0.003 0.000 0.289 194 I C 0.392 176.568 176.117 0.099 0.000 1.001 194 I CA -0.418 60.925 61.300 0.071 0.000 1.193 194 I CB 1.261 39.311 38.000 0.084 0.000 1.345 194 I HN 0.653 nan 8.210 nan 0.000 0.461 195 E N 4.580 124.836 120.200 0.093 0.000 2.231 195 E HA 0.272 4.620 4.350 -0.003 0.000 0.277 195 E C -0.734 175.959 176.600 0.155 0.000 0.999 195 E CA -0.428 56.045 56.400 0.122 0.000 0.827 195 E CB 2.104 31.851 29.700 0.077 0.000 1.101 195 E HN 0.331 nan 8.360 nan 0.000 0.393 196 D N 3.226 123.774 120.400 0.246 0.000 2.468 196 D HA 0.148 4.787 4.640 -0.003 0.000 0.272 196 D C -1.932 174.443 176.300 0.124 0.000 1.221 196 D CA -2.067 52.025 54.000 0.152 0.000 0.860 196 D CB 0.964 41.818 40.800 0.089 0.000 1.190 196 D HN 0.099 nan 8.370 nan 0.000 0.509 197 P HA -0.121 nan 4.420 nan 0.000 0.222 197 P C 1.185 178.491 177.300 0.010 0.000 1.147 197 P CA 0.524 63.661 63.100 0.063 0.000 0.790 197 P CB 0.590 32.313 31.700 0.039 0.000 0.780 198 K N -0.209 120.175 120.400 -0.027 0.000 2.148 198 K HA -0.068 4.251 4.320 -0.003 0.000 0.204 198 K C 1.867 178.397 176.600 -0.116 0.000 1.050 198 K CA 0.782 57.034 56.287 -0.059 0.000 0.942 198 K CB -0.932 31.532 32.500 -0.059 0.000 0.724 198 K HN 0.255 nan 8.250 nan 0.000 0.446 199 N N -0.407 118.163 118.700 -0.217 0.000 2.387 199 N HA -0.024 4.715 4.740 -0.003 0.000 0.176 199 N C -0.490 174.774 175.510 -0.410 0.000 1.022 199 N CA 0.202 53.003 53.050 -0.415 0.000 0.883 199 N CB 0.427 38.480 38.487 -0.724 0.000 1.019 199 N HN -0.085 nan 8.380 nan 0.000 0.435 200 F N 1.228 121.172 119.950 -0.010 0.000 2.421 200 F HA 0.566 5.092 4.527 -0.003 0.000 0.337 200 F C 0.747 176.538 175.800 -0.015 0.000 1.105 200 F CA -1.103 56.892 58.000 -0.009 0.000 1.049 200 F CB 1.401 40.403 39.000 0.003 0.000 1.139 200 F HN -0.086 nan 8.300 nan 0.000 0.479 201 A N 1.525 124.454 122.820 0.183 0.000 2.271 201 A HA 0.604 4.922 4.320 -0.003 0.000 0.288 201 A C -0.030 177.579 177.584 0.040 0.000 1.094 201 A CA -0.602 51.486 52.037 0.085 0.000 0.828 201 A CB 0.109 19.150 19.000 0.068 0.000 1.091 201 A HN 0.713 nan 8.150 nan 0.000 0.493 202 S N 0.682 116.381 115.700 -0.002 0.000 2.562 202 S HA 0.283 4.752 4.470 -0.003 0.000 0.281 202 S C -0.165 174.352 174.600 -0.138 0.000 1.333 202 S CA -0.073 58.059 58.200 -0.113 0.000 1.052 202 S CB 0.250 63.387 63.200 -0.105 0.000 0.884 202 S HN 0.634 nan 8.310 nan 0.000 0.506 203 E N 0.806 120.819 120.200 -0.311 0.000 2.266 203 E HA 0.427 4.775 4.350 -0.003 0.000 0.268 203 E C -1.620 174.670 176.600 -0.517 0.000 0.879 203 E CA -0.580 55.688 56.400 -0.220 0.000 0.762 203 E CB 1.657 31.318 29.700 -0.065 0.000 1.199 203 E HN 0.582 nan 8.360 nan 0.000 0.422 204 Y N 0.901 121.163 120.300 -0.063 0.000 2.376 204 Y HA 0.307 4.855 4.550 -0.002 0.000 0.340 204 Y C -0.647 175.252 175.900 -0.001 0.000 0.965 204 Y CA -1.020 57.019 58.100 -0.102 0.000 1.078 204 Y CB 1.018 39.429 38.460 -0.083 0.000 1.193 204 Y HN 0.436 nan 8.280 nan 0.000 0.452 205 Y N 1.441 121.693 120.300 -0.080 0.000 2.299 205 Y HA 0.610 5.158 4.550 -0.003 0.000 0.326 205 Y C 0.709 176.514 175.900 -0.158 0.000 1.164 205 Y CA -1.550 56.412 58.100 -0.231 0.000 1.234 205 Y CB 1.154 39.247 38.460 -0.611 0.000 1.219 205 Y HN 0.686 nan 8.280 nan 0.000 0.497 206 G N 1.932 110.916 108.800 0.306 0.000 2.574 206 G HA2 0.589 4.548 3.960 -0.003 0.000 0.299 206 G HA3 0.589 4.548 3.960 -0.003 0.000 0.299 206 G C -1.127 174.152 174.900 0.631 0.000 1.298 206 G CA -1.171 44.258 45.100 0.548 0.000 0.952 206 G HN 0.479 nan 8.290 nan 0.000 0.477 207 M N 0.620 120.503 119.600 0.472 0.000 2.241 207 M HA 0.404 4.882 4.480 -0.003 0.000 0.335 207 M C -0.106 176.052 176.300 -0.237 0.000 1.122 207 M CA 0.015 55.337 55.300 0.036 0.000 1.164 207 M CB 1.425 33.964 32.600 -0.101 0.000 1.459 207 M HN 0.444 nan 8.290 nan 0.000 0.461 208 I N 1.461 121.624 120.570 -0.678 0.000 2.740 208 I HA 0.629 4.797 4.170 -0.003 0.000 0.303 208 I C -1.704 173.706 176.117 -1.180 0.000 1.044 208 I CA -0.652 60.115 61.300 -0.889 0.000 1.064 208 I CB 1.374 38.888 38.000 -0.811 0.000 1.249 208 I HN 0.534 nan 8.210 nan 0.000 0.433 209 F N 4.638 124.398 119.950 -0.318 0.000 2.613 209 F HA 0.564 5.089 4.527 -0.002 0.000 0.310 209 F C -2.420 173.326 175.800 -0.089 0.000 1.085 209 F CA -2.269 55.629 58.000 -0.169 0.000 0.945 209 F CB 1.120 40.063 39.000 -0.096 0.000 1.298 209 F HN 0.211 nan 8.300 nan 0.000 0.455 210 P HA -0.010 nan 4.420 nan 0.000 0.267 210 P C -0.623 176.755 177.300 0.130 0.000 1.200 210 P CA -0.255 62.937 63.100 0.154 0.000 0.772 210 P CB 0.511 32.265 31.700 0.090 0.000 0.855 211 K N 3.435 123.884 120.400 0.081 0.000 2.511 211 K HA -0.045 4.274 4.320 -0.003 0.000 0.280 211 K C 0.439 177.054 176.600 0.026 0.000 1.008 211 K CA 0.754 57.064 56.287 0.039 0.000 1.050 211 K CB -1.065 31.426 32.500 -0.016 0.000 0.889 211 K HN 0.426 nan 8.250 nan 0.000 0.484 212 N N 0.556 119.266 118.700 0.017 0.000 2.850 212 N HA -0.209 4.529 4.740 -0.003 0.000 0.249 212 N C -0.766 174.728 175.510 -0.027 0.000 1.060 212 N CA 1.149 54.195 53.050 -0.007 0.000 0.825 212 N CB -1.721 36.761 38.487 -0.007 0.000 1.132 212 N HN 0.573 nan 8.380 nan 0.000 0.564 213 S N 0.481 116.164 115.700 -0.029 0.000 2.552 213 S HA 0.019 4.487 4.470 -0.003 0.000 0.289 213 S C 1.360 175.869 174.600 -0.151 0.000 1.304 213 S CA -0.010 58.149 58.200 -0.068 0.000 1.063 213 S CB 0.701 63.868 63.200 -0.055 0.000 0.848 213 S HN 0.111 nan 8.310 nan 0.000 0.499 214 E N 3.946 124.076 120.200 -0.116 0.000 2.418 214 E HA -0.037 4.311 4.350 -0.003 0.000 0.197 214 E C 1.541 178.029 176.600 -0.187 0.000 1.026 214 E CA 0.446 56.773 56.400 -0.123 0.000 0.862 214 E CB -0.090 29.567 29.700 -0.070 0.000 0.799 214 E HN 0.710 nan 8.360 nan 0.000 0.518 215 L N 0.707 121.768 121.223 -0.270 0.000 2.217 215 L HA -0.085 4.254 4.340 -0.003 0.000 0.211 215 L C 2.607 179.117 176.870 -0.600 0.000 1.107 215 L CA 0.732 55.374 54.840 -0.331 0.000 0.783 215 L CB -0.327 41.613 42.059 -0.199 0.000 0.919 215 L HN 0.048 nan 8.230 nan 0.000 0.442 216 K N 1.006 120.862 120.400 -0.907 0.000 2.032 216 K HA -0.231 4.088 4.320 -0.003 0.000 0.209 216 K C 2.159 178.570 176.600 -0.315 0.000 1.048 216 K CA 1.617 57.379 56.287 -0.875 0.000 0.927 216 K CB -0.091 32.055 32.500 -0.590 0.000 0.712 216 K HN 0.250 nan 8.250 nan 0.000 0.441 217 A N 1.469 124.162 122.820 -0.212 0.000 1.908 217 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 217 A C 1.974 179.517 177.584 -0.069 0.000 1.181 217 A CA 1.859 53.837 52.037 -0.098 0.000 0.627 217 A CB -0.414 18.541 19.000 -0.075 0.000 0.818 217 A HN 0.357 nan 8.150 nan 0.000 0.445 218 K N -0.591 119.757 120.400 -0.087 0.000 2.057 218 K HA -0.058 4.260 4.320 -0.003 0.000 0.207 218 K C 1.893 178.485 176.600 -0.013 0.000 1.049 218 K CA 1.381 57.642 56.287 -0.043 0.000 0.931 218 K CB -0.339 32.135 32.500 -0.043 0.000 0.714 218 K HN 0.310 nan 8.250 nan 0.000 0.440 219 V N 1.977 121.884 119.914 -0.012 0.000 2.358 219 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 219 V C 1.627 177.772 176.094 0.085 0.000 1.047 219 V CA 1.844 64.187 62.300 0.073 0.000 1.035 219 V CB -0.417 31.547 31.823 0.236 0.000 0.658 219 V HN 0.277 nan 8.190 nan 0.000 0.452 220 D N -0.192 120.249 120.400 0.068 0.000 2.104 220 D HA -0.204 4.435 4.640 -0.003 0.000 0.194 220 D C 2.184 178.517 176.300 0.056 0.000 0.994 220 D CA 1.710 55.757 54.000 0.079 0.000 0.830 220 D CB -0.167 40.668 40.800 0.058 0.000 0.959 220 D HN 0.528 nan 8.370 nan 0.000 0.452 221 E N 0.922 121.141 120.200 0.032 0.000 2.051 221 E HA -0.103 4.245 4.350 -0.003 0.000 0.192 221 E C 1.881 178.502 176.600 0.035 0.000 0.991 221 E CA 1.591 58.008 56.400 0.027 0.000 0.799 221 E CB -0.404 29.304 29.700 0.013 0.000 0.748 221 E HN 0.145 nan 8.360 nan 0.000 0.449 222 A N 0.626 123.468 122.820 0.037 0.000 1.908 222 A HA -0.153 4.165 4.320 -0.003 0.000 0.218 222 A C 2.246 179.865 177.584 0.058 0.000 1.181 222 A CA 1.652 53.713 52.037 0.041 0.000 0.627 222 A CB -0.940 18.079 19.000 0.031 0.000 0.818 222 A HN 0.408 nan 8.150 nan 0.000 0.445 223 L N -0.117 121.151 121.223 0.074 0.000 2.042 223 L HA -0.165 4.174 4.340 -0.003 0.000 0.210 223 L C 2.228 179.150 176.870 0.087 0.000 1.076 223 L CA 2.332 57.233 54.840 0.103 0.000 0.749 223 L CB -0.542 41.599 42.059 0.136 0.000 0.893 223 L HN 0.358 nan 8.230 nan 0.000 0.432 224 K N -0.564 119.874 120.400 0.063 0.000 2.063 224 K HA -0.215 4.103 4.320 -0.003 0.000 0.208 224 K C 2.110 178.736 176.600 0.044 0.000 1.048 224 K CA 1.434 57.746 56.287 0.041 0.000 0.928 224 K CB -0.477 32.041 32.500 0.031 0.000 0.713 224 K HN 0.447 nan 8.250 nan 0.000 0.442 225 N N 1.101 119.830 118.700 0.049 0.000 2.069 225 N HA -0.161 4.577 4.740 -0.003 0.000 0.191 225 N C 1.695 177.245 175.510 0.067 0.000 1.031 225 N CA 1.405 54.485 53.050 0.050 0.000 0.852 225 N CB -0.007 38.507 38.487 0.044 0.000 1.018 225 N HN -0.041 nan 8.380 nan 0.000 0.423 226 V N 1.352 121.318 119.914 0.088 0.000 2.548 226 V HA -0.122 3.996 4.120 -0.003 0.000 0.249 226 V C 2.389 178.584 176.094 0.167 0.000 1.055 226 V CA 0.915 63.290 62.300 0.125 0.000 1.065 226 V CB -0.227 31.680 31.823 0.139 0.000 0.681 226 V HN 0.258 nan 8.190 nan 0.000 0.462 227 I N 0.379 121.029 120.570 0.134 0.000 2.233 227 I HA -0.172 3.997 4.170 -0.003 0.000 0.243 227 I C 2.310 178.470 176.117 0.072 0.000 1.093 227 I CA 1.275 62.628 61.300 0.090 0.000 1.380 227 I CB -0.447 37.523 38.000 -0.049 0.000 1.067 227 I HN 0.329 nan 8.210 nan 0.000 0.413 228 N N 0.700 119.431 118.700 0.053 0.000 2.166 228 N HA -0.148 4.591 4.740 -0.003 0.000 0.186 228 N C 1.947 177.489 175.510 0.054 0.000 1.019 228 N CA 1.774 54.849 53.050 0.042 0.000 0.856 228 N CB -0.438 38.068 38.487 0.032 0.000 0.993 228 N HN 0.369 nan 8.380 nan 0.000 0.426 229 S N -1.066 114.675 115.700 0.067 0.000 2.561 229 S HA 0.168 4.637 4.470 -0.003 0.000 0.225 229 S C 1.523 176.171 174.600 0.079 0.000 0.977 229 S CA 0.778 59.018 58.200 0.066 0.000 0.926 229 S CB -0.050 63.189 63.200 0.065 0.000 0.769 229 S HN 0.455 nan 8.310 nan 0.000 0.533 230 G N 1.308 110.170 108.800 0.103 0.000 2.176 230 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.253 230 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.253 230 G C 0.792 175.786 174.900 0.157 0.000 0.979 230 G CA 0.594 45.769 45.100 0.124 0.000 0.641 230 G HN 0.583 nan 8.290 nan 0.000 0.530 231 K N 0.059 120.552 120.400 0.154 0.000 2.057 231 K HA -0.016 4.302 4.320 -0.003 0.000 0.207 231 K C 1.941 178.667 176.600 0.210 0.000 1.049 231 K CA 2.055 58.433 56.287 0.151 0.000 0.931 231 K CB -0.573 31.999 32.500 0.119 0.000 0.714 231 K HN 0.544 nan 8.250 nan 0.000 0.440 232 Y N 0.981 121.368 120.300 0.144 0.000 2.114 232 Y HA -0.306 4.243 4.550 -0.002 0.000 0.282 232 Y C 1.984 178.065 175.900 0.302 0.000 1.165 232 Y CA 2.629 60.862 58.100 0.221 0.000 1.148 232 Y CB -0.626 37.965 38.460 0.219 0.000 0.972 232 Y HN 0.122 nan 8.280 nan 0.000 0.504 233 T N 0.318 115.137 114.554 0.441 0.000 2.788 233 T HA -0.233 4.115 4.350 -0.003 0.000 0.268 233 T C 1.729 176.601 174.700 0.286 0.000 1.044 233 T CA 1.565 63.873 62.100 0.346 0.000 1.139 233 T CB -0.328 68.685 68.868 0.241 0.000 0.867 233 T HN 0.534 nan 8.240 nan 0.000 0.454 234 E N 0.672 121.002 120.200 0.217 0.000 2.051 234 E HA -0.122 4.227 4.350 -0.003 0.000 0.192 234 E C 2.197 178.911 176.600 0.191 0.000 0.991 234 E CA 1.074 57.576 56.400 0.169 0.000 0.799 234 E CB -0.220 29.552 29.700 0.120 0.000 0.748 234 E HN 0.495 nan 8.360 nan 0.000 0.449 235 I N 0.197 120.887 120.570 0.199 0.000 2.179 235 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 235 I C 2.476 178.907 176.117 0.522 0.000 1.088 235 I CA 1.356 62.809 61.300 0.255 0.000 1.357 235 I CB -0.488 37.550 38.000 0.063 0.000 1.051 235 I HN 0.224 nan 8.210 nan 0.000 0.409 236 Y N 1.914 122.466 120.300 0.419 0.000 2.128 236 Y HA -0.309 4.239 4.550 -0.003 0.000 0.284 236 Y C 2.560 178.750 175.900 0.485 0.000 1.154 236 Y CA 1.816 60.285 58.100 0.616 0.000 1.149 236 Y CB -0.091 38.594 38.460 0.377 0.000 0.976 236 Y HN -0.018 nan 8.280 nan 0.000 0.505 237 K N 0.175 120.882 120.400 0.511 0.000 2.097 237 K HA -0.237 4.082 4.320 -0.003 0.000 0.206 237 K C 2.204 178.869 176.600 0.109 0.000 1.049 237 K CA 1.660 58.127 56.287 0.300 0.000 0.933 237 K CB -0.197 32.433 32.500 0.216 0.000 0.717 237 K HN 0.233 nan 8.250 nan 0.000 0.442 238 K N 0.020 120.441 120.400 0.035 0.000 2.044 238 K HA -0.198 4.120 4.320 -0.003 0.000 0.210 238 K C 1.530 177.848 176.600 -0.471 0.000 1.049 238 K CA 1.830 57.962 56.287 -0.258 0.000 0.927 238 K CB -0.085 32.190 32.500 -0.376 0.000 0.713 238 K HN 0.239 nan 8.250 nan 0.000 0.443 239 W N -1.234 119.969 121.300 -0.162 0.000 2.812 239 W HA 0.130 4.789 4.660 -0.002 0.000 0.263 239 W C 1.217 177.175 176.519 -0.935 0.000 1.284 239 W CA -0.214 56.799 57.345 -0.554 0.000 1.430 239 W CB 0.280 29.344 29.460 -0.660 0.000 1.088 239 W HN 0.010 nan 8.180 nan 0.000 0.623 240 F N -1.159 118.779 119.950 -0.020 0.000 2.784 240 F HA 0.379 4.905 4.527 -0.003 0.000 0.323 240 F C 1.852 177.633 175.800 -0.033 0.000 1.085 240 F CA 0.372 58.302 58.000 -0.118 0.000 1.196 240 F CB -0.056 38.703 39.000 -0.401 0.000 1.053 240 F HN -0.109 nan 8.300 nan 0.000 0.578 241 G N 1.818 110.690 108.800 0.121 0.000 2.179 241 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.257 241 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.257 241 G C 0.113 175.100 174.900 0.144 0.000 1.010 241 G CA 0.821 45.978 45.100 0.095 0.000 0.736 241 G HN 0.536 nan 8.290 nan 0.000 0.513 242 K N -1.364 119.180 120.400 0.241 0.000 2.555 242 K HA 0.637 4.956 4.320 -0.003 0.000 0.279 242 K C -0.713 176.084 176.600 0.329 0.000 0.986 242 K CA -1.246 55.181 56.287 0.234 0.000 0.880 242 K CB 1.454 34.074 32.500 0.199 0.000 1.474 242 K HN -0.056 nan 8.250 nan 0.000 0.433 243 E N 2.329 122.649 120.200 0.199 0.000 2.392 243 E HA 0.145 4.494 4.350 -0.003 0.000 0.264 243 E C -2.007 174.600 176.600 0.012 0.000 1.024 243 E CA -1.397 55.079 56.400 0.127 0.000 0.903 243 E CB 0.532 30.268 29.700 0.061 0.000 0.963 243 E HN 0.432 nan 8.360 nan 0.000 0.432 244 P HA 0.116 nan 4.420 nan 0.000 0.274 244 P C -0.766 176.368 177.300 -0.276 0.000 1.246 244 P CA -0.262 62.416 63.100 -0.704 0.000 0.795 244 P CB 0.736 31.891 31.700 -0.908 0.000 1.006 245 K N 1.940 122.196 120.400 -0.241 0.000 2.357 245 K HA 0.276 4.594 4.320 -0.003 0.000 0.251 245 K C 1.171 177.684 176.600 -0.145 0.000 1.069 245 K CA -0.386 55.817 56.287 -0.140 0.000 0.994 245 K CB 0.378 32.820 32.500 -0.098 0.000 1.411 245 K HN 0.357 nan 8.250 nan 0.000 0.450 246 L N 1.541 122.685 121.223 -0.133 0.000 2.265 246 L HA -0.216 4.122 4.340 -0.003 0.000 0.215 246 L C 1.780 178.587 176.870 -0.105 0.000 1.117 246 L CA 1.040 55.794 54.840 -0.143 0.000 0.782 246 L CB -0.454 41.526 42.059 -0.131 0.000 0.914 246 L HN 0.643 nan 8.230 nan 0.000 0.441 247 D N 0.231 120.586 120.400 -0.076 0.000 2.309 247 D HA -0.220 4.419 4.640 -0.003 0.000 0.212 247 D C 1.900 178.176 176.300 -0.041 0.000 0.968 247 D CA 0.963 54.931 54.000 -0.054 0.000 0.882 247 D CB -0.244 40.532 40.800 -0.040 0.000 0.918 247 D HN 0.264 nan 8.370 nan 0.000 0.503 248 R N -0.178 120.298 120.500 -0.040 0.000 2.237 248 R HA 0.124 4.463 4.340 -0.003 0.000 0.219 248 R C 1.788 178.119 176.300 0.053 0.000 1.080 248 R CA 0.509 56.624 56.100 0.026 0.000 0.995 248 R CB -0.143 30.147 30.300 -0.016 0.000 0.875 248 R HN 0.304 nan 8.270 nan 0.000 0.462 249 L N 0.155 121.362 121.223 -0.027 0.000 2.592 249 L HA 0.093 4.431 4.340 -0.003 0.000 0.227 249 L C 1.043 177.870 176.870 -0.071 0.000 1.127 249 L CA 0.388 55.206 54.840 -0.037 0.000 0.884 249 L CB 0.151 42.165 42.059 -0.076 0.000 1.065 249 L HN -0.039 nan 8.230 nan 0.000 0.457 250 K N -0.057 120.295 120.400 -0.079 0.000 2.537 250 K HA 0.237 4.556 4.320 -0.003 0.000 0.206 250 K C 0.312 176.852 176.600 -0.101 0.000 1.041 250 K CA -0.072 56.167 56.287 -0.080 0.000 1.090 250 K CB 0.762 33.228 32.500 -0.057 0.000 0.833 250 K HN 0.168 nan 8.250 nan 0.000 0.493 251 Q N 0.000 119.705 119.800 -0.159 0.000 2.315 251 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 251 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 251 Q CB 0.000 28.613 28.738 -0.209 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481