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_D 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 0.000 174.600 174.600 -0.000 0.000 1.055 11 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 12 S N 1.461 117.161 115.700 -0.000 0.000 2.573 12 S HA 0.401 4.873 4.470 0.003 0.000 0.297 12 S C 1.478 176.077 174.600 -0.000 0.000 1.280 12 S CA 1.398 59.598 58.200 -0.000 0.000 1.061 12 S CB 0.192 63.392 63.200 -0.000 0.000 0.812 12 S HN 1.983 nan 8.310 nan 0.000 0.500 13 G N 1.964 110.763 108.800 -0.000 0.000 2.199 13 G HA2 -0.146 3.816 3.960 0.003 0.000 0.254 13 G HA3 -0.146 3.816 3.960 0.003 0.000 0.254 13 G C 0.292 175.192 174.900 0.000 0.000 0.982 13 G CA 0.112 45.212 45.100 -0.000 0.000 0.632 13 G HN 1.165 nan 8.290 nan 0.000 0.529 14 G N -0.573 108.227 108.800 0.000 0.000 3.176 14 G HA2 0.599 4.561 3.960 0.003 0.000 0.272 14 G HA3 0.599 4.561 3.960 0.003 0.000 0.272 14 G C 0.046 174.946 174.900 0.000 0.000 1.349 14 G CA 0.664 45.764 45.100 0.000 0.000 0.953 14 G HN 0.511 nan 8.290 nan 0.000 0.559 15 D N -1.836 118.565 120.400 0.000 0.000 2.402 15 D HA 0.231 4.873 4.640 0.003 0.000 0.216 15 D C 1.459 177.759 176.300 0.000 0.000 1.128 15 D CA 0.493 54.493 54.000 0.000 0.000 0.833 15 D CB -0.121 40.679 40.800 -0.000 0.000 0.971 15 D HN 1.345 nan 8.370 nan 0.000 0.503 16 G N 0.241 109.041 108.800 0.000 0.000 2.203 16 G HA2 -0.135 3.827 3.960 0.003 0.000 0.263 16 G HA3 -0.135 3.827 3.960 0.003 0.000 0.263 16 G C 1.157 176.058 174.900 0.001 0.000 1.012 16 G CA 0.482 45.583 45.100 0.000 0.000 0.749 16 G HN 1.406 nan 8.290 nan 0.000 0.512 17 G N -1.856 106.945 108.800 0.001 0.000 2.141 17 G HA2 0.118 4.079 3.960 0.003 0.000 0.242 17 G HA3 0.118 4.079 3.960 0.003 0.000 0.242 17 G C 1.544 176.445 174.900 0.001 0.000 0.982 17 G CA 1.150 46.250 45.100 0.001 0.000 0.662 17 G HN 2.021 nan 8.290 nan 0.000 0.527 18 A N -0.955 121.866 122.820 0.001 0.000 1.908 18 A HA 0.343 4.664 4.320 0.003 0.000 0.218 18 A C 1.412 178.997 177.584 0.000 0.000 1.181 18 A CA 2.460 54.497 52.037 0.000 0.000 0.627 18 A CB -0.062 18.938 19.000 -0.000 0.000 0.818 18 A HN 1.157 nan 8.150 nan 0.000 0.445 19 T N -0.685 113.870 114.554 0.001 0.000 2.921 19 T HA 0.398 4.749 4.350 0.003 0.000 0.297 19 T C -0.610 174.092 174.700 0.003 0.000 1.013 19 T CA -0.695 61.405 62.100 0.001 0.000 0.990 19 T CB 1.857 70.724 68.868 -0.001 0.000 1.023 19 T HN 0.369 nan 8.240 nan 0.000 0.447 20 K N 3.522 123.925 120.400 0.004 0.000 2.416 20 K HA 0.137 4.458 4.320 0.003 0.000 0.283 20 K C 0.602 177.207 176.600 0.009 0.000 1.037 20 K CA -0.439 55.853 56.287 0.008 0.000 0.995 20 K CB 0.431 32.937 32.500 0.010 0.000 0.938 20 K HN 0.608 nan 8.250 nan 0.000 0.475 21 K N 3.620 124.026 120.400 0.010 0.000 2.202 21 K HA 0.133 4.455 4.320 0.003 0.000 0.264 21 K C -0.678 175.934 176.600 0.020 0.000 1.010 21 K CA -0.380 55.913 56.287 0.011 0.000 0.940 21 K CB 0.925 33.432 32.500 0.011 0.000 0.983 21 K HN 0.341 nan 8.250 nan 0.000 0.475 22 K N 1.332 121.743 120.400 0.019 0.000 2.144 22 K HA 0.174 4.495 4.320 0.003 0.000 0.270 22 K C -0.457 176.175 176.600 0.053 0.000 1.005 22 K CA -0.865 55.443 56.287 0.034 0.000 0.932 22 K CB 1.643 34.150 32.500 0.012 0.000 1.021 22 K HN 0.334 nan 8.250 nan 0.000 0.462 23 V N 2.850 122.819 119.914 0.091 0.000 2.585 23 V HA -0.018 4.104 4.120 0.003 0.000 0.296 23 V C 0.086 176.240 176.094 0.101 0.000 1.035 23 V CA -0.228 62.131 62.300 0.098 0.000 1.084 23 V CB 0.982 32.878 31.823 0.123 0.000 0.953 23 V HN 0.405 nan 8.190 nan 0.000 0.483 24 V N 6.805 126.755 119.914 0.060 0.000 2.368 24 V HA 0.259 4.381 4.120 0.003 0.000 0.266 24 V C 0.054 176.161 176.094 0.023 0.000 1.045 24 V CA -0.289 62.035 62.300 0.039 0.000 0.899 24 V CB 1.278 33.108 31.823 0.011 0.000 1.006 24 V HN 0.622 nan 8.190 nan 0.000 0.470 25 V N 4.378 124.318 119.914 0.043 0.000 2.435 25 V HA 0.797 4.919 4.120 0.003 0.000 0.290 25 V C 0.744 176.818 176.094 -0.033 0.000 1.030 25 V CA -0.306 61.988 62.300 -0.010 0.000 0.881 25 V CB 1.569 33.398 31.823 0.009 0.000 0.983 25 V HN 0.867 nan 8.190 nan 0.000 0.445 26 G N 1.707 110.448 108.800 -0.098 0.000 2.454 26 G HA2 0.703 4.664 3.960 0.003 0.000 0.329 26 G HA3 0.703 4.664 3.960 0.003 0.000 0.329 26 G C -0.770 174.064 174.900 -0.110 0.000 1.177 26 G CA -0.484 44.556 45.100 -0.100 0.000 0.951 26 G HN 0.751 nan 8.290 nan 0.000 0.485 27 T N -0.968 113.553 114.554 -0.056 0.000 2.802 27 T HA 0.416 4.768 4.350 0.003 0.000 0.311 27 T C -2.004 172.725 174.700 0.050 0.000 1.405 27 T CA -0.537 61.557 62.100 -0.011 0.000 1.016 27 T CB 2.081 70.957 68.868 0.014 0.000 1.352 27 T HN 0.516 nan 8.240 nan 0.000 0.498 28 D N 1.956 122.427 120.400 0.118 0.000 2.477 28 D HA 0.553 5.194 4.640 0.003 0.000 0.239 28 D C 0.140 176.521 176.300 0.135 0.000 1.102 28 D CA -0.473 53.620 54.000 0.156 0.000 0.901 28 D CB 0.613 41.579 40.800 0.278 0.000 1.026 28 D HN 0.664 nan 8.370 nan 0.000 0.515 29 A N 3.274 126.167 122.820 0.122 0.000 3.077 29 A HA 0.529 4.851 4.320 0.003 0.000 0.255 29 A C 0.593 178.283 177.584 0.177 0.000 1.728 29 A CA -0.037 52.085 52.037 0.143 0.000 1.383 29 A CB -0.471 18.586 19.000 0.094 0.000 1.097 29 A HN 0.586 nan 8.150 nan 0.000 0.634 30 A N -0.013 122.929 122.820 0.203 0.000 3.234 30 A HA 0.585 4.906 4.320 0.003 0.000 0.247 30 A C -0.592 177.158 177.584 0.277 0.000 0.938 30 A CA -0.178 51.976 52.037 0.195 0.000 1.039 30 A CB -0.162 18.916 19.000 0.130 0.000 1.197 30 A HN 0.811 nan 8.150 nan 0.000 0.498 31 F N 0.588 120.586 119.950 0.080 0.000 2.632 31 F HA 0.472 5.001 4.527 0.003 0.000 0.378 31 F C 0.482 176.354 175.800 0.120 0.000 1.478 31 F CA -0.377 57.663 58.000 0.068 0.000 1.089 31 F CB 0.177 39.205 39.000 0.046 0.000 1.917 31 F HN 0.442 nan 8.300 nan 0.000 0.538 32 A N 2.418 125.219 122.820 -0.032 0.000 2.498 32 A HA 0.343 4.665 4.320 0.003 0.000 0.239 32 A C -1.803 175.580 177.584 -0.335 0.000 1.068 32 A CA -0.716 51.161 52.037 -0.267 0.000 0.766 32 A CB -0.146 18.399 19.000 -0.759 0.000 1.003 32 A HN 0.355 nan 8.150 nan 0.000 0.497 33 P HA 0.124 nan 4.420 nan 0.000 0.262 33 P C 0.513 177.438 177.300 -0.625 0.000 1.304 33 P CA 0.304 63.102 63.100 -0.503 0.000 0.859 33 P CB 0.067 31.404 31.700 -0.605 0.000 1.310 34 F N 1.620 121.513 119.950 -0.095 0.000 2.149 34 F HA 0.043 4.572 4.527 0.003 0.000 0.294 34 F C 1.391 177.189 175.800 -0.004 0.000 1.095 34 F CA 0.930 58.920 58.000 -0.016 0.000 1.276 34 F CB -0.222 38.869 39.000 0.153 0.000 1.023 34 F HN -0.059 nan 8.300 nan 0.000 0.480 35 E N -0.104 120.277 120.200 0.302 0.000 2.321 35 E HA 0.387 4.738 4.350 0.003 0.000 0.281 35 E C -1.597 175.191 176.600 0.313 0.000 0.910 35 E CA -0.806 55.706 56.400 0.186 0.000 0.770 35 E CB 1.467 31.259 29.700 0.153 0.000 1.225 35 E HN 0.364 nan 8.360 nan 0.000 0.417 36 Y N -0.887 119.432 120.300 0.032 0.000 2.750 36 Y HA 0.648 5.200 4.550 0.002 0.000 0.335 36 Y C -1.235 174.693 175.900 0.047 0.000 1.252 36 Y CA -1.559 56.571 58.100 0.049 0.000 1.064 36 Y CB 1.047 39.531 38.460 0.040 0.000 1.321 36 Y HN 0.274 nan 8.280 nan 0.000 0.451 37 M N 2.478 122.187 119.600 0.183 0.000 2.264 37 M HA 0.423 4.905 4.480 0.003 0.000 0.352 37 M C -1.071 175.289 176.300 0.099 0.000 1.173 37 M CA -0.225 55.117 55.300 0.069 0.000 1.075 37 M CB 1.139 33.790 32.600 0.085 0.000 1.621 37 M HN 0.865 nan 8.290 nan 0.000 0.457 38 Q N 2.651 122.457 119.800 0.010 0.000 2.269 38 Q HA 0.281 4.623 4.340 0.003 0.000 0.263 38 Q C -0.772 175.238 176.000 0.016 0.000 0.983 38 Q CA -0.420 55.408 55.803 0.042 0.000 0.777 38 Q CB 1.187 29.938 28.738 0.021 0.000 1.273 38 Q HN 0.633 nan 8.270 nan 0.000 0.440 39 K N 2.473 122.891 120.400 0.029 0.000 3.071 39 K HA -0.280 4.041 4.320 0.003 0.000 0.262 39 K C 0.489 177.094 176.600 0.008 0.000 0.977 39 K CA 0.974 57.270 56.287 0.017 0.000 0.721 39 K CB -2.004 30.502 32.500 0.011 0.000 1.293 39 K HN 1.209 nan 8.250 nan 0.000 0.475 40 G N -0.545 108.263 108.800 0.012 0.000 2.184 40 G HA2 -0.314 3.647 3.960 0.003 0.000 0.264 40 G HA3 -0.314 3.647 3.960 0.003 0.000 0.264 40 G C -0.063 174.835 174.900 -0.003 0.000 0.975 40 G CA 0.840 45.944 45.100 0.007 0.000 0.642 40 G HN 0.281 nan 8.290 nan 0.000 0.536 41 K N 0.027 120.419 120.400 -0.013 0.000 2.259 41 K HA 0.633 4.955 4.320 0.003 0.000 0.249 41 K C 0.401 176.970 176.600 -0.051 0.000 0.942 41 K CA -0.959 55.312 56.287 -0.027 0.000 0.816 41 K CB 1.863 34.346 32.500 -0.029 0.000 1.155 41 K HN 0.232 nan 8.250 nan 0.000 0.428 42 I N 2.571 123.112 120.570 -0.049 0.000 2.416 42 I HA 0.136 4.308 4.170 0.003 0.000 0.288 42 I C 0.498 176.542 176.117 -0.122 0.000 1.051 42 I CA -0.682 60.573 61.300 -0.074 0.000 1.375 42 I CB 0.747 38.730 38.000 -0.028 0.000 1.407 42 I HN 0.232 nan 8.210 nan 0.000 0.516 43 V N 2.778 122.533 119.914 -0.265 0.000 3.102 43 V HA 1.118 5.239 4.120 0.003 0.000 0.312 43 V C -0.065 175.758 176.094 -0.451 0.000 1.135 43 V CA -0.317 61.804 62.300 -0.298 0.000 1.022 43 V CB 1.510 33.144 31.823 -0.314 0.000 1.056 43 V HN 1.067 nan 8.190 nan 0.000 0.436 44 G N 0.412 109.000 108.800 -0.353 0.000 2.361 44 G HA2 0.127 4.089 3.960 0.003 0.000 0.331 44 G HA3 0.127 4.089 3.960 0.003 0.000 0.331 44 G C -0.571 173.744 174.900 -0.976 0.000 1.324 44 G CA -0.029 44.530 45.100 -0.902 0.000 0.984 44 G HN 1.520 nan 8.290 nan 0.000 0.586 45 F N 0.533 119.563 119.950 -1.533 0.000 2.102 45 F HA -0.002 4.526 4.527 0.002 0.000 0.298 45 F C 2.247 177.903 175.800 -0.240 0.000 1.105 45 F CA 2.666 60.106 58.000 -0.932 0.000 1.239 45 F CB 0.092 38.685 39.000 -0.679 0.000 0.991 45 F HN 0.397 nan 8.300 nan 0.000 0.474 46 D N 0.059 120.524 120.400 0.108 0.000 2.144 46 D HA -0.154 4.488 4.640 0.003 0.000 0.199 46 D C 2.504 178.737 176.300 -0.112 0.000 0.984 46 D CA 1.499 55.537 54.000 0.063 0.000 0.834 46 D CB -0.459 40.454 40.800 0.188 0.000 0.955 46 D HN 0.247 nan 8.370 nan 0.000 0.465 47 V N 1.307 121.157 119.914 -0.106 0.000 2.295 47 V HA -0.212 3.910 4.120 0.003 0.000 0.246 47 V C 1.886 177.941 176.094 -0.065 0.000 1.049 47 V CA 1.702 63.963 62.300 -0.065 0.000 1.024 47 V CB -0.376 31.418 31.823 -0.049 0.000 0.648 47 V HN 0.060 nan 8.190 nan 0.000 0.447 48 D N -0.182 120.164 120.400 -0.091 0.000 2.117 48 D HA -0.122 4.519 4.640 0.003 0.000 0.198 48 D C 1.932 178.143 176.300 -0.147 0.000 0.982 48 D CA 1.061 55.029 54.000 -0.053 0.000 0.828 48 D CB -0.284 40.552 40.800 0.059 0.000 0.967 48 D HN 0.334 nan 8.370 nan 0.000 0.464 49 L N 0.506 121.542 121.223 -0.311 0.000 2.027 49 L HA -0.065 4.276 4.340 0.003 0.000 0.206 49 L C 2.110 178.858 176.870 -0.203 0.000 1.074 49 L CA 1.197 55.854 54.840 -0.305 0.000 0.745 49 L CB -0.721 41.052 42.059 -0.476 0.000 0.898 49 L HN -0.000 nan 8.230 nan 0.000 0.433 50 L N -0.203 120.888 121.223 -0.220 0.000 2.013 50 L HA -0.263 4.078 4.340 0.003 0.000 0.212 50 L C 2.126 178.833 176.870 -0.271 0.000 1.073 50 L CA 2.355 57.043 54.840 -0.253 0.000 0.753 50 L CB -0.912 40.996 42.059 -0.253 0.000 0.890 50 L HN 0.469 nan 8.230 nan 0.000 0.432 51 D N -0.910 119.418 120.400 -0.120 0.000 2.097 51 D HA -0.169 4.472 4.640 0.003 0.000 0.195 51 D C 2.146 178.445 176.300 -0.001 0.000 0.989 51 D CA 1.423 55.434 54.000 0.020 0.000 0.827 51 D CB -0.068 40.806 40.800 0.123 0.000 0.966 51 D HN 0.469 nan 8.370 nan 0.000 0.456 52 A N -0.176 122.632 122.820 -0.021 0.000 1.883 52 A HA -0.141 4.181 4.320 0.003 0.000 0.217 52 A C 2.513 180.093 177.584 -0.006 0.000 1.186 52 A CA 1.712 53.750 52.037 0.002 0.000 0.624 52 A CB -0.949 18.056 19.000 0.009 0.000 0.822 52 A HN 0.207 nan 8.150 nan 0.000 0.444 53 V N 0.053 119.941 119.914 -0.042 0.000 2.261 53 V HA -0.299 3.823 4.120 0.003 0.000 0.246 53 V C 2.707 178.772 176.094 -0.049 0.000 1.047 53 V CA 2.137 64.416 62.300 -0.035 0.000 1.015 53 V CB -0.665 31.126 31.823 -0.053 0.000 0.642 53 V HN 0.516 nan 8.190 nan 0.000 0.446 54 M N -0.512 119.010 119.600 -0.131 0.000 2.213 54 M HA -0.145 4.336 4.480 0.003 0.000 0.263 54 M C 2.090 178.399 176.300 0.015 0.000 1.062 54 M CA 1.591 56.824 55.300 -0.112 0.000 1.105 54 M CB -1.222 31.161 32.600 -0.361 0.000 1.385 54 M HN 0.320 nan 8.290 nan 0.000 0.417 55 K N 0.215 120.640 120.400 0.042 0.000 2.057 55 K HA -0.035 4.287 4.320 0.003 0.000 0.206 55 K C 2.120 178.746 176.600 0.044 0.000 1.050 55 K CA 1.430 57.756 56.287 0.066 0.000 0.935 55 K CB -0.227 32.316 32.500 0.072 0.000 0.715 55 K HN 0.295 nan 8.250 nan 0.000 0.439 56 A N 1.211 124.051 122.820 0.033 0.000 1.972 56 A HA -0.092 4.230 4.320 0.003 0.000 0.219 56 A C 2.220 179.821 177.584 0.028 0.000 1.169 56 A CA 1.791 53.847 52.037 0.031 0.000 0.635 56 A CB -0.516 18.504 19.000 0.034 0.000 0.810 56 A HN 0.337 nan 8.150 nan 0.000 0.446 57 A N -1.555 121.279 122.820 0.024 0.000 2.167 57 A HA 0.390 4.712 4.320 0.003 0.000 0.214 57 A C 1.814 179.415 177.584 0.028 0.000 1.151 57 A CA 1.192 53.243 52.037 0.023 0.000 0.735 57 A CB -1.030 17.980 19.000 0.018 0.000 0.802 57 A HN 1.889 nan 8.150 nan 0.000 0.467 58 G N -0.907 107.915 108.800 0.037 0.000 2.249 58 G HA2 -0.219 3.742 3.960 0.003 0.000 0.273 58 G HA3 -0.219 3.742 3.960 0.003 0.000 0.273 58 G C -0.124 174.807 174.900 0.052 0.000 1.036 58 G CA 0.548 45.673 45.100 0.042 0.000 0.824 58 G HN 0.521 nan 8.290 nan 0.000 0.504 59 L N 0.717 121.982 121.223 0.070 0.000 2.316 59 L HA 0.398 4.740 4.340 0.003 0.000 0.280 59 L C -0.424 176.543 176.870 0.162 0.000 1.006 59 L CA -1.204 53.689 54.840 0.088 0.000 0.836 59 L CB 1.319 43.420 42.059 0.070 0.000 1.221 59 L HN -0.041 nan 8.230 nan 0.000 0.418 60 D N 2.676 123.155 120.400 0.131 0.000 2.372 60 D HA 0.333 4.975 4.640 0.003 0.000 0.243 60 D C -0.634 175.783 176.300 0.195 0.000 1.121 60 D CA 0.595 54.675 54.000 0.134 0.000 0.898 60 D CB 0.968 41.793 40.800 0.042 0.000 1.202 60 D HN 0.380 nan 8.370 nan 0.000 0.428 61 Y N -2.261 118.040 120.300 0.001 0.000 2.670 61 Y HA 0.613 5.164 4.550 0.003 0.000 0.334 61 Y C -1.192 174.703 175.900 -0.008 0.000 1.185 61 Y CA -1.122 56.977 58.100 -0.002 0.000 1.053 61 Y CB 1.355 39.814 38.460 -0.001 0.000 1.298 61 Y HN 0.164 nan 8.280 nan 0.000 0.459 62 E N 1.726 121.922 120.200 -0.007 0.000 2.272 62 E HA 0.490 4.842 4.350 0.003 0.000 0.269 62 E C -2.073 174.582 176.600 0.091 0.000 0.877 62 E CA -1.105 55.248 56.400 -0.079 0.000 0.755 62 E CB 3.180 32.854 29.700 -0.044 0.000 1.192 62 E HN 0.621 nan 8.360 nan 0.000 0.422 63 L N 3.106 124.366 121.223 0.062 0.000 2.305 63 L HA 0.382 4.723 4.340 0.003 0.000 0.284 63 L C -1.248 175.641 176.870 0.031 0.000 1.013 63 L CA -0.474 54.426 54.840 0.099 0.000 0.819 63 L CB 0.656 42.803 42.059 0.148 0.000 1.227 63 L HN 0.280 nan 8.230 nan 0.000 0.417 64 K N 3.526 123.937 120.400 0.018 0.000 2.244 64 K HA 0.310 4.632 4.320 0.003 0.000 0.260 64 K C -0.657 175.947 176.600 0.006 0.000 0.951 64 K CA -0.644 55.646 56.287 0.005 0.000 0.826 64 K CB 1.424 33.921 32.500 -0.005 0.000 1.108 64 K HN 0.491 nan 8.250 nan 0.000 0.433 65 N N 3.692 122.401 118.700 0.014 0.000 2.739 65 N HA 0.050 4.791 4.740 0.003 0.000 0.266 65 N C 0.274 175.800 175.510 0.027 0.000 1.168 65 N CA -0.010 53.056 53.050 0.027 0.000 1.055 65 N CB -0.165 38.343 38.487 0.036 0.000 1.393 65 N HN 0.682 nan 8.380 nan 0.000 0.514 66 I N 0.986 121.567 120.570 0.018 0.000 3.783 66 I HA 0.255 4.427 4.170 0.003 0.000 0.310 66 I C 0.791 176.931 176.117 0.038 0.000 1.274 66 I CA 0.474 61.783 61.300 0.014 0.000 1.294 66 I CB -0.336 37.653 38.000 -0.018 0.000 1.051 66 I HN 0.617 nan 8.210 nan 0.000 0.435 67 G N 0.077 108.919 108.800 0.070 0.000 2.712 67 G HA2 -0.304 3.657 3.960 0.003 0.000 0.683 67 G HA3 -0.304 3.657 3.960 0.003 0.000 0.683 67 G C -0.129 174.879 174.900 0.181 0.000 1.320 67 G CA -0.017 45.161 45.100 0.130 0.000 0.847 67 G HN 0.373 nan 8.290 nan 0.000 0.553 68 W N -0.131 121.188 121.300 0.032 0.000 2.474 68 W HA -0.024 4.638 4.660 0.003 0.000 0.319 68 W C 1.976 178.599 176.519 0.174 0.000 1.165 68 W CA 2.140 59.531 57.345 0.076 0.000 1.356 68 W CB -0.140 29.341 29.460 0.036 0.000 1.172 68 W HN 0.676 nan 8.180 nan 0.000 0.478 69 D N 0.329 120.820 120.400 0.151 0.000 2.123 69 D HA -0.171 4.470 4.640 0.003 0.000 0.196 69 D C -0.566 175.751 176.300 0.029 0.000 0.992 69 D CA 1.657 55.677 54.000 0.032 0.000 0.833 69 D CB -1.761 39.088 40.800 0.082 0.000 0.954 69 D HN 0.180 nan 8.370 nan 0.000 0.455 70 P HA -0.108 nan 4.420 nan 0.000 0.218 70 P C 1.740 179.005 177.300 -0.058 0.000 1.148 70 P CA 0.510 63.612 63.100 0.003 0.000 0.822 70 P CB -0.026 31.683 31.700 0.016 0.000 0.784 71 L N -1.246 119.905 121.223 -0.119 0.000 2.012 71 L HA -0.153 4.189 4.340 0.003 0.000 0.210 71 L C 2.102 178.709 176.870 -0.439 0.000 1.073 71 L CA 1.949 56.606 54.840 -0.305 0.000 0.748 71 L CB -1.474 40.321 42.059 -0.440 0.000 0.891 71 L HN -0.139 nan 8.230 nan 0.000 0.431 72 F N -0.183 119.533 119.950 -0.390 0.000 2.171 72 F HA -0.138 4.391 4.527 0.003 0.000 0.300 72 F C 2.499 178.230 175.800 -0.115 0.000 1.090 72 F CA 1.312 59.101 58.000 -0.352 0.000 1.293 72 F CB -1.005 37.757 39.000 -0.396 0.000 1.013 72 F HN 0.214 nan 8.300 nan 0.000 0.486 73 A N -0.808 122.048 122.820 0.061 0.000 1.930 73 A HA -0.150 4.171 4.320 0.003 0.000 0.217 73 A C 2.345 179.940 177.584 0.019 0.000 1.175 73 A CA 1.990 54.059 52.037 0.054 0.000 0.627 73 A CB -0.984 18.035 19.000 0.032 0.000 0.815 73 A HN 0.294 nan 8.150 nan 0.000 0.443 74 S N -0.287 115.392 115.700 -0.035 0.000 2.406 74 S HA -0.010 4.462 4.470 0.003 0.000 0.228 74 S C 1.759 176.327 174.600 -0.053 0.000 1.020 74 S CA 1.090 59.261 58.200 -0.048 0.000 0.965 74 S CB -0.377 62.780 63.200 -0.072 0.000 0.798 74 S HN 0.496 nan 8.310 nan 0.000 0.488 75 L N 1.266 122.432 121.223 -0.096 0.000 2.046 75 L HA -0.163 4.179 4.340 0.003 0.000 0.208 75 L C 2.766 179.696 176.870 0.101 0.000 1.077 75 L CA 1.355 56.162 54.840 -0.055 0.000 0.747 75 L CB -0.477 41.437 42.059 -0.242 0.000 0.896 75 L HN 0.328 nan 8.230 nan 0.000 0.432 76 Q N -0.099 119.803 119.800 0.170 0.000 2.096 76 Q HA -0.228 4.114 4.340 0.003 0.000 0.204 76 Q C 2.279 178.306 176.000 0.045 0.000 0.982 76 Q CA 2.173 58.047 55.803 0.119 0.000 0.850 76 Q CB -0.001 28.801 28.738 0.107 0.000 0.901 76 Q HN 0.579 nan 8.270 nan 0.000 0.422 77 S N -0.772 114.947 115.700 0.031 0.000 2.522 77 S HA 0.007 4.479 4.470 0.003 0.000 0.227 77 S C 0.460 175.066 174.600 0.010 0.000 0.986 77 S CA 0.643 58.851 58.200 0.014 0.000 0.929 77 S CB 0.065 63.270 63.200 0.008 0.000 0.769 77 S HN 0.423 nan 8.310 nan 0.000 0.529 78 K N 0.005 120.412 120.400 0.012 0.000 3.407 78 K HA -0.253 4.068 4.320 0.003 0.000 0.312 78 K C 0.785 177.384 176.600 -0.001 0.000 1.302 78 K CA 1.083 57.376 56.287 0.009 0.000 0.931 78 K CB -1.816 30.692 32.500 0.014 0.000 1.257 78 K HN 0.668 nan 8.250 nan 0.000 0.454 79 E N 1.150 121.345 120.200 -0.007 0.000 2.204 79 E HA -0.073 4.278 4.350 0.003 0.000 0.194 79 E C 0.018 176.606 176.600 -0.019 0.000 0.989 79 E CA 0.832 57.226 56.400 -0.011 0.000 0.824 79 E CB 0.404 30.098 29.700 -0.011 0.000 0.756 79 E HN 0.181 nan 8.360 nan 0.000 0.477 80 V N 1.823 121.715 119.914 -0.036 0.000 2.435 80 V HA 0.050 4.172 4.120 0.003 0.000 0.290 80 V C 0.118 176.185 176.094 -0.045 0.000 1.030 80 V CA -0.474 61.794 62.300 -0.054 0.000 0.881 80 V CB 1.747 33.509 31.823 -0.102 0.000 0.983 80 V HN 0.139 nan 8.190 nan 0.000 0.445 81 D N 3.527 123.914 120.400 -0.020 0.000 2.289 81 D HA 0.133 4.775 4.640 0.003 0.000 0.207 81 D C 0.339 176.662 176.300 0.038 0.000 0.966 81 D CA 0.909 54.925 54.000 0.026 0.000 0.868 81 D CB 0.792 41.625 40.800 0.054 0.000 0.943 81 D HN 0.460 nan 8.370 nan 0.000 0.514 82 M N -0.479 119.070 119.600 -0.086 0.000 2.605 82 M HA 0.445 4.926 4.480 0.003 0.000 0.281 82 M C -1.972 174.131 176.300 -0.328 0.000 1.166 82 M CA -0.470 54.677 55.300 -0.255 0.000 0.875 82 M CB 2.516 35.033 32.600 -0.139 0.000 1.732 82 M HN -0.073 nan 8.290 nan 0.000 0.504 83 G N 2.738 111.255 108.800 -0.472 0.000 2.638 83 G HA2 0.755 4.717 3.960 0.003 0.000 0.302 83 G HA3 0.755 4.717 3.960 0.003 0.000 0.302 83 G C -2.323 172.387 174.900 -0.316 0.000 1.365 83 G CA -0.596 44.272 45.100 -0.387 0.000 0.987 83 G HN 0.846 nan 8.290 nan 0.000 0.495 84 I N 0.879 121.335 120.570 -0.190 0.000 2.512 84 I HA 0.656 4.827 4.170 0.003 0.000 0.287 84 I C -0.162 175.939 176.117 -0.026 0.000 1.069 84 I CA -0.584 60.666 61.300 -0.083 0.000 1.056 84 I CB 2.275 40.218 38.000 -0.095 0.000 1.229 84 I HN 0.477 nan 8.210 nan 0.000 0.429 85 S N 4.467 120.175 115.700 0.013 0.000 2.795 85 S HA 0.304 4.776 4.470 0.003 0.000 0.230 85 S C 0.404 174.919 174.600 -0.142 0.000 0.749 85 S CA 0.333 58.544 58.200 0.018 0.000 1.066 85 S CB -0.102 63.153 63.200 0.092 0.000 1.466 85 S HN 1.296 nan 8.310 nan 0.000 0.502 86 G N 2.111 110.733 108.800 -0.297 0.000 2.246 86 G HA2 -0.235 3.726 3.960 0.003 0.000 0.273 86 G HA3 -0.235 3.726 3.960 0.003 0.000 0.273 86 G C -0.126 174.107 174.900 -1.112 0.000 1.055 86 G CA 0.451 44.895 45.100 -1.094 0.000 0.851 86 G HN 0.646 nan 8.290 nan 0.000 0.500 87 I N 1.457 121.744 120.570 -0.472 0.000 2.312 87 I HA 0.216 4.388 4.170 0.003 0.000 0.291 87 I C 0.939 177.071 176.117 0.025 0.000 1.031 87 I CA -0.476 60.811 61.300 -0.023 0.000 1.293 87 I CB 1.103 39.234 38.000 0.218 0.000 1.403 87 I HN 0.026 nan 8.210 nan 0.000 0.484 88 T N 7.204 121.817 114.554 0.098 0.000 2.870 88 T HA 0.308 4.659 4.350 0.003 0.000 0.300 88 T C 0.365 175.020 174.700 -0.074 0.000 0.989 88 T CA -0.175 62.003 62.100 0.130 0.000 1.139 88 T CB 0.311 69.266 68.868 0.145 0.000 0.920 88 T HN 0.277 nan 8.240 nan 0.000 0.537 89 I N 4.202 124.597 120.570 -0.291 0.000 2.517 89 I HA 0.216 4.388 4.170 0.003 0.000 0.285 89 I C 1.125 177.055 176.117 -0.312 0.000 1.106 89 I CA -0.039 60.784 61.300 -0.795 0.000 1.402 89 I CB 0.281 37.885 38.000 -0.659 0.000 1.399 89 I HN 0.699 nan 8.210 nan 0.000 0.535 90 T N 0.170 114.598 114.554 -0.210 0.000 2.906 90 T HA 0.302 4.654 4.350 0.003 0.000 0.295 90 T C 0.452 175.194 174.700 0.070 0.000 1.075 90 T CA -0.848 61.250 62.100 -0.002 0.000 1.005 90 T CB 2.092 71.000 68.868 0.066 0.000 1.136 90 T HN 0.406 nan 8.240 nan 0.000 0.498 91 D N 0.666 121.104 120.400 0.063 0.000 2.104 91 D HA -0.121 4.521 4.640 0.003 0.000 0.194 91 D C 1.730 178.092 176.300 0.104 0.000 0.994 91 D CA 1.690 55.737 54.000 0.078 0.000 0.830 91 D CB -0.084 40.746 40.800 0.051 0.000 0.959 91 D HN 0.874 nan 8.370 nan 0.000 0.452 92 E N 0.326 120.584 120.200 0.096 0.000 2.058 92 E HA -0.189 4.162 4.350 0.003 0.000 0.194 92 E C 2.139 178.831 176.600 0.152 0.000 0.997 92 E CA 0.890 57.347 56.400 0.095 0.000 0.801 92 E CB 0.129 29.871 29.700 0.071 0.000 0.746 92 E HN 0.131 nan 8.360 nan 0.000 0.450 93 R N 0.250 120.900 120.500 0.251 0.000 2.096 93 R HA -0.102 4.240 4.340 0.003 0.000 0.235 93 R C 2.380 178.957 176.300 0.461 0.000 1.127 93 R CA 1.527 57.895 56.100 0.446 0.000 0.968 93 R CB -0.066 30.634 30.300 0.668 0.000 0.861 93 R HN 0.054 nan 8.270 nan 0.000 0.440 94 K N 0.525 121.184 120.400 0.431 0.000 2.209 94 K HA -0.185 4.137 4.320 0.003 0.000 0.204 94 K C 2.022 178.719 176.600 0.161 0.000 1.048 94 K CA 1.244 57.742 56.287 0.352 0.000 0.940 94 K CB 0.023 32.694 32.500 0.284 0.000 0.729 94 K HN 0.294 nan 8.250 nan 0.000 0.451 95 Q N -0.436 119.425 119.800 0.102 0.000 2.226 95 Q HA -0.091 4.250 4.340 0.003 0.000 0.204 95 Q C 1.452 177.411 176.000 -0.068 0.000 0.975 95 Q CA 1.299 57.114 55.803 0.019 0.000 0.866 95 Q CB 0.195 28.940 28.738 0.012 0.000 0.915 95 Q HN 0.152 nan 8.270 nan 0.000 0.440 96 S N -1.477 114.124 115.700 -0.165 0.000 2.554 96 S HA 0.169 4.640 4.470 0.003 0.000 0.227 96 S C -0.580 173.607 174.600 -0.689 0.000 1.050 96 S CA -0.145 57.754 58.200 -0.501 0.000 0.927 96 S CB 0.488 63.196 63.200 -0.819 0.000 0.859 96 S HN 0.189 nan 8.310 nan 0.000 0.494 97 Y N 1.036 121.329 120.300 -0.012 0.000 2.609 97 Y HA 0.593 5.144 4.550 0.003 0.000 0.342 97 Y C -0.747 175.074 175.900 -0.130 0.000 1.058 97 Y CA -1.687 56.336 58.100 -0.128 0.000 1.055 97 Y CB 0.850 39.133 38.460 -0.294 0.000 1.292 97 Y HN -0.135 nan 8.280 nan 0.000 0.476 98 D N 0.489 120.905 120.400 0.028 0.000 2.228 98 D HA 0.519 5.161 4.640 0.003 0.000 0.247 98 D C -1.272 175.010 176.300 -0.030 0.000 0.995 98 D CA -0.149 53.901 54.000 0.083 0.000 0.903 98 D CB 1.371 42.254 40.800 0.137 0.000 1.205 98 D HN 0.222 nan 8.370 nan 0.000 0.459 99 F N -0.009 120.117 119.950 0.294 0.000 2.561 99 F HA 0.293 4.821 4.527 0.003 0.000 0.321 99 F C 1.059 177.067 175.800 0.346 0.000 1.065 99 F CA -0.907 57.272 58.000 0.298 0.000 0.934 99 F CB 1.477 40.596 39.000 0.200 0.000 1.215 99 F HN 0.155 nan 8.300 nan 0.000 0.471 100 S N 0.213 116.290 115.700 0.629 0.000 2.606 100 S HA 0.160 4.632 4.470 0.003 0.000 0.257 100 S C -0.332 174.481 174.600 0.355 0.000 1.327 100 S CA -1.053 57.440 58.200 0.488 0.000 0.984 100 S CB 0.385 63.881 63.200 0.494 0.000 0.941 100 S HN 0.513 nan 8.310 nan 0.000 0.576 101 D N 2.763 123.315 120.400 0.254 0.000 2.443 101 D HA 0.190 4.831 4.640 0.003 0.000 0.234 101 D C -2.009 174.431 176.300 0.234 0.000 1.172 101 D CA -0.586 53.524 54.000 0.184 0.000 0.878 101 D CB -0.030 40.849 40.800 0.131 0.000 1.204 101 D HN 0.435 nan 8.370 nan 0.000 0.453 102 P HA -0.025 nan 4.420 nan 0.000 0.269 102 P C -0.296 177.174 177.300 0.283 0.000 1.209 102 P CA 0.130 63.337 63.100 0.178 0.000 0.776 102 P CB 0.182 31.928 31.700 0.077 0.000 0.876 103 Y N 0.124 120.633 120.300 0.348 0.000 2.563 103 Y HA 0.640 5.192 4.550 0.002 0.000 0.250 103 Y C -0.772 175.517 175.900 0.648 0.000 1.126 103 Y CA -0.904 57.469 58.100 0.455 0.000 1.231 103 Y CB 0.318 39.104 38.460 0.543 0.000 1.288 103 Y HN 0.127 nan 8.280 nan 0.000 0.537 104 F N 1.137 121.058 119.950 -0.048 0.000 2.703 104 F HA 0.472 5.000 4.527 0.003 0.000 0.308 104 F C -1.358 174.215 175.800 -0.379 0.000 1.126 104 F CA -1.226 56.681 58.000 -0.156 0.000 0.959 104 F CB 1.802 40.592 39.000 -0.352 0.000 1.297 104 F HN -0.011 nan 8.300 nan 0.000 0.441 105 E N 2.664 122.493 120.200 -0.619 0.000 2.238 105 E HA 0.843 5.194 4.350 0.003 0.000 0.267 105 E C -1.685 174.576 176.600 -0.566 0.000 0.887 105 E CA -0.738 55.262 56.400 -0.665 0.000 0.769 105 E CB 2.059 31.381 29.700 -0.629 0.000 1.187 105 E HN 0.842 nan 8.360 nan 0.000 0.416 106 A N 2.354 124.867 122.820 -0.513 0.000 2.567 106 A HA 0.772 5.094 4.320 0.003 0.000 0.289 106 A C -0.986 176.467 177.584 -0.217 0.000 1.177 106 A CA -0.476 51.385 52.037 -0.294 0.000 0.694 106 A CB 2.081 20.913 19.000 -0.281 0.000 1.292 106 A HN 0.497 nan 8.150 nan 0.000 0.425 107 T N -0.575 113.909 114.554 -0.117 0.000 2.868 107 T HA 0.498 4.849 4.350 0.003 0.000 0.306 107 T C -1.464 173.166 174.700 -0.116 0.000 1.224 107 T CA -0.474 61.573 62.100 -0.088 0.000 1.012 107 T CB 1.423 70.259 68.868 -0.053 0.000 1.221 107 T HN 0.609 nan 8.240 nan 0.000 0.499 108 Q N 1.419 121.095 119.800 -0.206 0.000 2.373 108 Q HA 0.518 4.859 4.340 0.003 0.000 0.255 108 Q C 0.243 175.837 176.000 -0.676 0.000 0.980 108 Q CA -0.237 55.282 55.803 -0.472 0.000 0.882 108 Q CB 1.241 29.554 28.738 -0.708 0.000 1.249 108 Q HN 0.693 nan 8.270 nan 0.000 0.438 109 V N -1.743 117.844 119.914 -0.545 0.000 3.182 109 V HA 0.653 4.775 4.120 0.003 0.000 0.308 109 V C -0.551 175.392 176.094 -0.252 0.000 1.240 109 V CA -1.166 60.925 62.300 -0.347 0.000 1.063 109 V CB 1.926 33.675 31.823 -0.125 0.000 1.076 109 V HN 0.615 nan 8.190 nan 0.000 0.446 110 I N 2.124 122.664 120.570 -0.051 0.000 2.339 110 I HA 0.506 4.677 4.170 0.003 0.000 0.290 110 I C -0.785 175.338 176.117 0.009 0.000 0.994 110 I CA -0.510 60.803 61.300 0.022 0.000 1.191 110 I CB 1.563 39.641 38.000 0.129 0.000 1.343 110 I HN 0.531 nan 8.210 nan 0.000 0.458 111 L N 9.451 130.670 121.223 -0.007 0.000 2.282 111 L HA 0.736 5.077 4.340 0.003 0.000 0.288 111 L C -0.353 176.516 176.870 -0.002 0.000 1.033 111 L CA -0.253 54.580 54.840 -0.011 0.000 0.807 111 L CB 1.384 43.416 42.059 -0.045 0.000 1.209 111 L HN 0.467 nan 8.230 nan 0.000 0.423 112 V N 1.406 121.325 119.914 0.008 0.000 3.181 112 V HA 0.617 4.738 4.120 0.003 0.000 0.308 112 V C -0.385 175.716 176.094 0.011 0.000 1.214 112 V CA -1.289 61.016 62.300 0.008 0.000 1.053 112 V CB 1.642 33.474 31.823 0.014 0.000 1.069 112 V HN 0.679 nan 8.190 nan 0.000 0.441 113 K N 0.843 121.247 120.400 0.007 0.000 2.355 113 K HA 0.205 4.527 4.320 0.003 0.000 0.270 113 K C 1.018 177.625 176.600 0.012 0.000 1.003 113 K CA 0.061 56.354 56.287 0.011 0.000 0.957 113 K CB 0.734 33.237 32.500 0.005 0.000 0.939 113 K HN 0.763 nan 8.250 nan 0.000 0.482 114 Q N 0.810 120.618 119.800 0.014 0.000 2.197 114 Q HA -0.176 4.166 4.340 0.003 0.000 0.207 114 Q C 1.797 177.802 176.000 0.008 0.000 0.984 114 Q CA 1.729 57.539 55.803 0.012 0.000 0.869 114 Q CB -0.125 28.620 28.738 0.010 0.000 0.906 114 Q HN 0.916 nan 8.270 nan 0.000 0.426 115 G N 0.030 108.834 108.800 0.005 0.000 2.848 115 G HA2 -0.091 3.871 3.960 0.003 0.000 0.208 115 G HA3 -0.091 3.871 3.960 0.003 0.000 0.208 115 G C 0.384 175.285 174.900 0.002 0.000 1.152 115 G CA 0.028 45.130 45.100 0.003 0.000 0.789 115 G HN 0.213 nan 8.290 nan 0.000 0.531 116 S N 1.268 116.970 115.700 0.003 0.000 2.549 116 S HA 0.235 4.706 4.470 0.003 0.000 0.286 116 S C -0.359 174.243 174.600 0.003 0.000 1.314 116 S CA -0.850 57.350 58.200 0.001 0.000 1.062 116 S CB 1.357 64.559 63.200 0.004 0.000 0.865 116 S HN 0.132 nan 8.310 nan 0.000 0.498 117 P HA 0.076 nan 4.420 nan 0.000 0.241 117 P C -0.020 177.283 177.300 0.006 0.000 1.191 117 P CA 0.031 63.131 63.100 0.001 0.000 0.771 117 P CB -0.143 31.554 31.700 -0.005 0.000 0.929 118 V N 1.726 121.645 119.914 0.009 0.000 2.493 118 V HA -0.055 4.067 4.120 0.003 0.000 0.292 118 V C 1.537 177.650 176.094 0.031 0.000 1.016 118 V CA 0.973 63.285 62.300 0.021 0.000 1.097 118 V CB 0.101 31.941 31.823 0.028 0.000 0.947 118 V HN 0.132 nan 8.190 nan 0.000 0.479 119 K N 3.037 123.457 120.400 0.034 0.000 2.391 119 K HA 0.218 4.539 4.320 0.003 0.000 0.197 119 K C 0.163 176.792 176.600 0.048 0.000 1.087 119 K CA 0.110 56.418 56.287 0.036 0.000 1.012 119 K CB 0.461 32.976 32.500 0.025 0.000 0.925 119 K HN 0.907 nan 8.250 nan 0.000 0.547 120 N N -2.055 116.680 118.700 0.058 0.000 3.116 120 N HA 0.216 4.957 4.740 0.003 0.000 0.244 120 N C 0.048 175.611 175.510 0.090 0.000 1.485 120 N CA -0.309 52.779 53.050 0.063 0.000 0.884 120 N CB 0.572 39.076 38.487 0.028 0.000 1.415 120 N HN -0.174 nan 8.380 nan 0.000 0.524 121 A N -0.027 122.831 122.820 0.065 0.000 1.933 121 A HA 0.011 4.332 4.320 0.003 0.000 0.218 121 A C 1.717 179.442 177.584 0.235 0.000 1.175 121 A CA 1.118 53.228 52.037 0.121 0.000 0.628 121 A CB -0.993 17.922 19.000 -0.142 0.000 0.814 121 A HN 0.606 nan 8.150 nan 0.000 0.444 122 L N -0.422 120.880 121.223 0.132 0.000 2.275 122 L HA -0.157 4.185 4.340 0.003 0.000 0.215 122 L C 1.430 178.395 176.870 0.158 0.000 1.119 122 L CA 0.981 55.935 54.840 0.190 0.000 0.790 122 L CB -0.569 41.539 42.059 0.082 0.000 0.919 122 L HN 0.303 nan 8.230 nan 0.000 0.443 123 D N 0.201 120.657 120.400 0.093 0.000 2.309 123 D HA -0.119 4.522 4.640 0.003 0.000 0.212 123 D C 2.086 178.372 176.300 -0.024 0.000 0.968 123 D CA 0.948 54.968 54.000 0.033 0.000 0.882 123 D CB 0.013 40.830 40.800 0.028 0.000 0.918 123 D HN 0.349 nan 8.370 nan 0.000 0.503 124 L N 0.123 121.334 121.223 -0.021 0.000 2.554 124 L HA 0.020 4.362 4.340 0.003 0.000 0.226 124 L C 0.822 177.285 176.870 -0.678 0.000 1.137 124 L CA 0.257 54.938 54.840 -0.264 0.000 0.863 124 L CB -0.188 41.779 42.059 -0.153 0.000 0.985 124 L HN -0.234 nan 8.230 nan 0.000 0.451 125 K N 1.207 121.322 120.400 -0.476 0.000 2.453 125 K HA 0.144 4.465 4.320 0.003 0.000 0.280 125 K C 1.166 177.590 176.600 -0.293 0.000 1.045 125 K CA 0.767 56.810 56.287 -0.406 0.000 1.059 125 K CB 0.370 32.866 32.500 -0.007 0.000 0.901 125 K HN 0.275 nan 8.250 nan 0.000 0.475 126 G N 2.389 111.008 108.800 -0.301 0.000 2.225 126 G HA2 -0.226 3.735 3.960 0.003 0.000 0.254 126 G HA3 -0.226 3.735 3.960 0.003 0.000 0.254 126 G C -0.014 174.515 174.900 -0.617 0.000 0.988 126 G CA 0.017 44.950 45.100 -0.278 0.000 0.625 126 G HN 0.449 nan 8.290 nan 0.000 0.527 127 K N 1.470 121.525 120.400 -0.574 0.000 2.087 127 K HA 0.609 4.930 4.320 0.003 0.000 0.255 127 K C 0.626 176.922 176.600 -0.506 0.000 0.988 127 K CA 0.233 56.236 56.287 -0.472 0.000 0.915 127 K CB 0.927 33.255 32.500 -0.286 0.000 1.043 127 K HN 0.501 nan 8.250 nan 0.000 0.457 128 T N -1.237 113.140 114.554 -0.295 0.000 2.806 128 T HA 0.638 4.989 4.350 0.003 0.000 0.290 128 T C 0.447 175.117 174.700 -0.050 0.000 0.966 128 T CA -0.699 61.322 62.100 -0.131 0.000 1.060 128 T CB 0.093 68.941 68.868 -0.035 0.000 0.927 128 T HN 0.359 nan 8.240 nan 0.000 0.485 129 I N 2.368 122.943 120.570 0.007 0.000 2.436 129 I HA 0.534 4.705 4.170 0.003 0.000 0.289 129 I C 0.820 176.990 176.117 0.090 0.000 1.010 129 I CA -1.101 60.230 61.300 0.052 0.000 1.098 129 I CB 2.001 40.054 38.000 0.088 0.000 1.266 129 I HN 0.902 nan 8.210 nan 0.000 0.434 130 G N 5.327 114.210 108.800 0.139 0.000 2.356 130 G HA2 0.625 4.587 3.960 0.003 0.000 0.298 130 G HA3 0.625 4.587 3.960 0.003 0.000 0.298 130 G C -0.542 174.459 174.900 0.167 0.000 1.145 130 G CA -0.350 44.902 45.100 0.255 0.000 0.850 130 G HN 0.548 nan 8.290 nan 0.000 0.487 131 V N -0.116 119.869 119.914 0.119 0.000 3.159 131 V HA 0.644 4.766 4.120 0.003 0.000 0.308 131 V C -0.389 175.748 176.094 0.073 0.000 1.190 131 V CA -1.321 61.020 62.300 0.069 0.000 1.037 131 V CB 1.572 33.407 31.823 0.020 0.000 1.060 131 V HN 0.813 nan 8.190 nan 0.000 0.437 132 Q N 2.176 121.985 119.800 0.016 0.000 2.314 132 Q HA 0.237 4.579 4.340 0.003 0.000 0.258 132 Q C 0.300 176.268 176.000 -0.053 0.000 0.954 132 Q CA -0.235 55.543 55.803 -0.042 0.000 0.890 132 Q CB 0.717 29.322 28.738 -0.222 0.000 1.210 132 Q HN 0.936 nan 8.270 nan 0.000 0.410 133 N N 2.371 121.073 118.700 0.003 0.000 2.356 133 N HA -0.093 4.648 4.740 0.003 0.000 0.252 133 N C -0.462 175.144 175.510 0.159 0.000 1.241 133 N CA 1.063 54.146 53.050 0.055 0.000 0.861 133 N CB 0.238 38.778 38.487 0.088 0.000 1.075 133 N HN 0.881 nan 8.380 nan 0.000 0.461 134 A N 1.349 124.234 122.820 0.108 0.000 2.846 134 A HA -0.169 4.153 4.320 0.003 0.000 0.287 134 A C 0.335 178.056 177.584 0.228 0.000 1.469 134 A CA 1.351 53.455 52.037 0.112 0.000 0.757 134 A CB -2.443 16.571 19.000 0.022 0.000 1.033 134 A HN 0.876 nan 8.150 nan 0.000 0.516 135 T N -4.161 110.465 114.554 0.120 0.000 2.930 135 T HA 0.679 5.030 4.350 0.003 0.000 0.290 135 T C 1.309 176.039 174.700 0.050 0.000 1.052 135 T CA 0.367 62.514 62.100 0.078 0.000 1.017 135 T CB 1.351 70.147 68.868 -0.119 0.000 1.137 135 T HN 1.342 nan 8.240 nan 0.000 0.511 136 T N -1.690 112.896 114.554 0.053 0.000 2.929 136 T HA 0.052 4.404 4.350 0.003 0.000 0.271 136 T C 2.227 176.950 174.700 0.039 0.000 1.085 136 T CA 1.161 63.293 62.100 0.053 0.000 1.125 136 T CB -1.093 67.813 68.868 0.064 0.000 0.874 136 T HN 0.862 nan 8.240 nan 0.000 0.494 137 G N 1.009 109.815 108.800 0.009 0.000 2.421 137 G HA2 -0.260 3.702 3.960 0.003 0.000 0.216 137 G HA3 -0.260 3.702 3.960 0.003 0.000 0.216 137 G C 1.514 176.439 174.900 0.042 0.000 1.171 137 G CA 0.863 45.964 45.100 0.002 0.000 0.775 137 G HN 0.605 nan 8.290 nan 0.000 0.543 138 Q N 0.135 119.952 119.800 0.029 0.000 2.084 138 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 138 Q C 2.384 178.415 176.000 0.052 0.000 0.978 138 Q CA 1.868 57.694 55.803 0.038 0.000 0.844 138 Q CB -0.239 28.510 28.738 0.019 0.000 0.898 138 Q HN 0.692 nan 8.270 nan 0.000 0.426 139 E N -0.240 119.989 120.200 0.048 0.000 2.038 139 E HA -0.240 4.111 4.350 0.003 0.000 0.195 139 E C 1.863 178.495 176.600 0.054 0.000 1.000 139 E CA 1.283 57.710 56.400 0.045 0.000 0.803 139 E CB -0.251 29.476 29.700 0.046 0.000 0.750 139 E HN 0.467 nan 8.360 nan 0.000 0.448 140 A N 1.161 124.034 122.820 0.090 0.000 1.908 140 A HA -0.187 4.135 4.320 0.003 0.000 0.218 140 A C 2.422 180.060 177.584 0.091 0.000 1.181 140 A CA 2.198 54.317 52.037 0.137 0.000 0.627 140 A CB -0.967 18.219 19.000 0.310 0.000 0.818 140 A HN 0.462 nan 8.150 nan 0.000 0.445 141 A N -0.296 122.602 122.820 0.130 0.000 1.877 141 A HA -0.172 4.150 4.320 0.003 0.000 0.216 141 A C 1.924 179.564 177.584 0.093 0.000 1.186 141 A CA 1.636 53.773 52.037 0.168 0.000 0.620 141 A CB -0.584 18.549 19.000 0.222 0.000 0.822 141 A HN 0.638 nan 8.150 nan 0.000 0.443 142 E N -0.457 119.786 120.200 0.070 0.000 2.110 142 E HA -0.204 4.148 4.350 0.003 0.000 0.193 142 E C 2.066 178.654 176.600 -0.020 0.000 0.988 142 E CA 1.250 57.677 56.400 0.046 0.000 0.804 142 E CB -0.141 29.582 29.700 0.039 0.000 0.745 142 E HN 0.647 nan 8.360 nan 0.000 0.458 143 K N 0.979 121.346 120.400 -0.055 0.000 2.097 143 K HA -0.148 4.174 4.320 0.003 0.000 0.206 143 K C 2.052 178.531 176.600 -0.202 0.000 1.049 143 K CA 0.852 57.082 56.287 -0.095 0.000 0.933 143 K CB 0.048 32.503 32.500 -0.075 0.000 0.717 143 K HN 0.095 nan 8.250 nan 0.000 0.442 144 L N -0.593 120.398 121.223 -0.386 0.000 2.068 144 L HA -0.071 4.271 4.340 0.003 0.000 0.204 144 L C 1.420 177.873 176.870 -0.695 0.000 1.076 144 L CA 1.037 55.409 54.840 -0.779 0.000 0.753 144 L CB -0.028 41.117 42.059 -1.523 0.000 0.910 144 L HN 0.127 nan 8.230 nan 0.000 0.439 145 F N -0.930 119.035 119.950 0.026 0.000 2.706 145 F HA 0.470 4.998 4.527 0.003 0.000 0.313 145 F C 1.149 176.969 175.800 0.034 0.000 1.096 145 F CA -0.069 57.954 58.000 0.038 0.000 1.219 145 F CB -0.284 38.754 39.000 0.062 0.000 1.051 145 F HN 0.035 nan 8.300 nan 0.000 0.568 146 G N 1.391 110.261 108.800 0.115 0.000 2.781 146 G HA2 -0.200 3.761 3.960 0.003 0.000 0.683 146 G HA3 -0.200 3.761 3.960 0.003 0.000 0.683 146 G C -0.412 174.540 174.900 0.087 0.000 1.390 146 G CA -1.097 44.048 45.100 0.076 0.000 0.850 146 G HN 0.181 nan 8.290 nan 0.000 0.557 147 K N 0.243 120.672 120.400 0.049 0.000 2.258 147 K HA 0.595 4.917 4.320 0.003 0.000 0.264 147 K C 0.748 177.365 176.600 0.029 0.000 1.007 147 K CA 0.482 56.791 56.287 0.037 0.000 0.941 147 K CB 1.025 33.535 32.500 0.017 0.000 0.966 147 K HN 1.899 nan 8.250 nan 0.000 0.480 148 G N 0.966 109.775 108.800 0.016 0.000 2.336 148 G HA2 0.022 3.984 3.960 0.003 0.000 0.300 148 G HA3 0.022 3.984 3.960 0.003 0.000 0.300 148 G C -2.562 172.324 174.900 -0.024 0.000 1.375 148 G CA -0.923 44.166 45.100 -0.019 0.000 0.885 148 G HN 0.359 nan 8.290 nan 0.000 0.599 149 P HA -0.028 nan 4.420 nan 0.000 0.229 149 P C 1.062 178.373 177.300 0.018 0.000 1.160 149 P CA 1.097 64.169 63.100 -0.048 0.000 0.777 149 P CB -0.056 31.597 31.700 -0.078 0.000 0.814 150 H N -0.380 118.683 119.070 -0.013 0.000 2.489 150 H HA 0.037 4.594 4.556 0.003 0.000 0.295 150 H C 0.797 176.115 175.328 -0.015 0.000 1.082 150 H CA -0.052 55.982 56.048 -0.023 0.000 1.295 150 H CB -0.151 29.582 29.762 -0.048 0.000 1.380 150 H HN 0.153 nan 8.280 nan 0.000 0.548 151 I N 2.485 123.120 120.570 0.108 0.000 2.297 151 I HA 0.089 4.260 4.170 0.003 0.000 0.291 151 I C -0.434 175.659 176.117 -0.039 0.000 1.033 151 I CA -0.575 60.757 61.300 0.053 0.000 1.253 151 I CB 0.922 38.964 38.000 0.071 0.000 1.396 151 I HN -0.041 nan 8.210 nan 0.000 0.476 152 K N 7.008 127.351 120.400 -0.096 0.000 2.211 152 K HA 0.459 4.780 4.320 0.003 0.000 0.275 152 K C -0.607 175.612 176.600 -0.634 0.000 1.024 152 K CA -0.606 55.493 56.287 -0.313 0.000 0.887 152 K CB 1.582 33.953 32.500 -0.215 0.000 1.084 152 K HN 0.435 nan 8.250 nan 0.000 0.463 153 K N 2.834 122.818 120.400 -0.694 0.000 2.235 153 K HA 0.448 4.770 4.320 0.003 0.000 0.266 153 K C -0.705 175.452 176.600 -0.739 0.000 0.980 153 K CA -0.493 55.447 56.287 -0.579 0.000 0.849 153 K CB 0.834 33.190 32.500 -0.239 0.000 1.098 153 K HN 0.245 nan 8.250 nan 0.000 0.445 154 F N 0.545 120.499 119.950 0.007 0.000 2.556 154 F HA 0.210 4.739 4.527 0.003 0.000 0.327 154 F C 1.531 177.339 175.800 0.013 0.000 1.059 154 F CA -1.092 56.912 58.000 0.007 0.000 0.953 154 F CB 1.427 40.423 39.000 -0.007 0.000 1.227 154 F HN 0.494 nan 8.300 nan 0.000 0.478 155 E N 0.384 120.721 120.200 0.229 0.000 2.274 155 E HA -0.016 4.336 4.350 0.003 0.000 0.194 155 E C 0.243 176.920 176.600 0.129 0.000 0.996 155 E CA 0.762 57.261 56.400 0.165 0.000 0.840 155 E CB 0.007 29.796 29.700 0.148 0.000 0.772 155 E HN 0.641 nan 8.360 nan 0.000 0.491 156 T N -4.442 110.181 114.554 0.115 0.000 2.907 156 T HA 0.340 4.691 4.350 0.003 0.000 0.292 156 T C 0.882 175.606 174.700 0.040 0.000 1.043 156 T CA -0.326 61.803 62.100 0.048 0.000 1.003 156 T CB 1.476 70.376 68.868 0.054 0.000 1.084 156 T HN -0.182 nan 8.240 nan 0.000 0.483 157 T N 1.287 115.847 114.554 0.010 0.000 2.833 157 T HA -0.088 4.263 4.350 0.003 0.000 0.269 157 T C 2.122 176.805 174.700 -0.028 0.000 1.054 157 T CA 1.118 63.236 62.100 0.030 0.000 1.135 157 T CB -0.348 68.606 68.868 0.143 0.000 0.869 157 T HN 0.499 nan 8.240 nan 0.000 0.466 158 V N 1.336 121.241 119.914 -0.016 0.000 2.250 158 V HA -0.200 3.921 4.120 0.003 0.000 0.250 158 V C 2.646 178.662 176.094 -0.131 0.000 1.060 158 V CA 1.666 63.929 62.300 -0.062 0.000 1.030 158 V CB -0.759 31.061 31.823 -0.005 0.000 0.643 158 V HN 0.332 nan 8.190 nan 0.000 0.445 159 V N -0.054 119.780 119.914 -0.134 0.000 2.427 159 V HA -0.225 3.896 4.120 0.003 0.000 0.248 159 V C 2.662 178.431 176.094 -0.543 0.000 1.051 159 V CA 1.763 63.892 62.300 -0.286 0.000 1.048 159 V CB -1.117 30.564 31.823 -0.235 0.000 0.666 159 V HN 0.574 nan 8.190 nan 0.000 0.456 160 A N 0.193 122.786 122.820 -0.378 0.000 1.892 160 A HA -0.234 4.087 4.320 0.003 0.000 0.218 160 A C 2.170 179.603 177.584 -0.251 0.000 1.188 160 A CA 2.220 54.096 52.037 -0.267 0.000 0.631 160 A CB -0.584 18.491 19.000 0.126 0.000 0.822 160 A HN 0.521 nan 8.150 nan 0.000 0.447 161 I N -0.753 119.670 120.570 -0.244 0.000 2.315 161 I HA -0.245 3.926 4.170 0.003 0.000 0.248 161 I C 2.517 178.480 176.117 -0.256 0.000 1.117 161 I CA 0.891 62.015 61.300 -0.294 0.000 1.404 161 I CB -0.291 37.416 38.000 -0.489 0.000 1.071 161 I HN 0.275 nan 8.210 nan 0.000 0.419 162 M N -0.075 119.376 119.600 -0.248 0.000 2.159 162 M HA -0.178 4.304 4.480 0.003 0.000 0.263 162 M C 2.125 178.311 176.300 -0.190 0.000 1.063 162 M CA 1.631 56.816 55.300 -0.191 0.000 1.110 162 M CB -1.038 31.451 32.600 -0.185 0.000 1.374 162 M HN 0.181 nan 8.290 nan 0.000 0.411 163 E N 0.108 120.141 120.200 -0.279 0.000 2.208 163 E HA -0.090 4.262 4.350 0.003 0.000 0.193 163 E C 2.043 178.584 176.600 -0.098 0.000 0.988 163 E CA 0.595 56.871 56.400 -0.207 0.000 0.828 163 E CB -0.355 29.165 29.700 -0.300 0.000 0.763 163 E HN 0.367 nan 8.360 nan 0.000 0.478 164 L N 0.611 121.772 121.223 -0.104 0.000 2.005 164 L HA -0.121 4.221 4.340 0.003 0.000 0.207 164 L C 2.230 179.068 176.870 -0.053 0.000 1.072 164 L CA 1.407 56.209 54.840 -0.064 0.000 0.744 164 L CB -0.545 41.468 42.059 -0.077 0.000 0.895 164 L HN 0.053 nan 8.230 nan 0.000 0.433 165 L N 0.402 121.585 121.223 -0.066 0.000 2.079 165 L HA -0.219 4.122 4.340 0.003 0.000 0.210 165 L C 1.801 178.656 176.870 -0.026 0.000 1.081 165 L CA 1.613 56.433 54.840 -0.033 0.000 0.752 165 L CB -0.904 41.141 42.059 -0.023 0.000 0.896 165 L HN 0.577 nan 8.230 nan 0.000 0.433 166 N N -0.204 118.473 118.700 -0.038 0.000 2.336 166 N HA 0.045 4.787 4.740 0.003 0.000 0.189 166 N C 1.165 176.664 175.510 -0.018 0.000 1.113 166 N CA 0.707 53.742 53.050 -0.026 0.000 0.858 166 N CB 0.314 38.782 38.487 -0.032 0.000 0.970 166 N HN 0.231 nan 8.380 nan 0.000 0.471 167 G N -1.365 107.424 108.800 -0.018 0.000 2.143 167 G HA2 -0.247 3.715 3.960 0.003 0.000 0.249 167 G HA3 -0.247 3.715 3.960 0.003 0.000 0.249 167 G C 0.961 175.861 174.900 -0.001 0.000 0.981 167 G CA 0.241 45.335 45.100 -0.009 0.000 0.665 167 G HN 0.666 nan 8.290 nan 0.000 0.528 168 G N -0.805 107.996 108.800 0.001 0.000 2.422 168 G HA2 0.367 4.329 3.960 0.003 0.000 0.218 168 G HA3 0.367 4.329 3.960 0.003 0.000 0.218 168 G C 0.942 175.874 174.900 0.053 0.000 1.140 168 G CA 2.199 47.317 45.100 0.029 0.000 0.775 168 G HN 1.845 nan 8.290 nan 0.000 0.545 169 V N -3.886 116.053 119.914 0.040 0.000 3.040 169 V HA 0.556 4.678 4.120 0.003 0.000 0.312 169 V C -0.052 176.047 176.094 0.008 0.000 1.115 169 V CA -0.834 61.493 62.300 0.045 0.000 0.998 169 V CB 2.107 33.990 31.823 0.100 0.000 1.042 169 V HN -0.055 nan 8.190 nan 0.000 0.433 170 D N 1.588 121.981 120.400 -0.011 0.000 2.289 170 D HA 0.425 5.067 4.640 0.003 0.000 0.207 170 D C 0.669 176.961 176.300 -0.014 0.000 0.966 170 D CA 1.757 55.741 54.000 -0.026 0.000 0.868 170 D CB 1.090 41.854 40.800 -0.060 0.000 0.943 170 D HN 1.043 nan 8.370 nan 0.000 0.514 171 A N -0.265 122.555 122.820 0.001 0.000 2.610 171 A HA 0.550 4.872 4.320 0.003 0.000 0.291 171 A C -1.420 176.183 177.584 0.031 0.000 1.086 171 A CA -0.566 51.480 52.037 0.015 0.000 0.677 171 A CB 1.498 20.515 19.000 0.028 0.000 1.278 171 A HN -0.109 nan 8.150 nan 0.000 0.414 172 V N 1.278 121.204 119.914 0.020 0.000 2.680 172 V HA 0.511 4.633 4.120 0.003 0.000 0.309 172 V C -0.592 175.509 176.094 0.012 0.000 1.052 172 V CA -0.349 61.964 62.300 0.022 0.000 0.908 172 V CB 1.754 33.565 31.823 -0.019 0.000 1.001 172 V HN 0.680 nan 8.190 nan 0.000 0.431 173 I N 3.702 124.282 120.570 0.018 0.000 2.330 173 I HA 0.561 4.732 4.170 0.003 0.000 0.289 173 I C 0.086 176.166 176.117 -0.062 0.000 1.001 173 I CA 0.207 61.482 61.300 -0.042 0.000 1.193 173 I CB 1.688 39.688 38.000 0.001 0.000 1.345 173 I HN 0.700 nan 8.210 nan 0.000 0.461 174 T N 3.375 117.869 114.554 -0.100 0.000 2.754 174 T HA 0.282 4.634 4.350 0.003 0.000 0.296 174 T C -1.357 173.305 174.700 -0.064 0.000 1.205 174 T CA -0.606 61.466 62.100 -0.047 0.000 1.009 174 T CB 1.536 70.396 68.868 -0.014 0.000 1.368 174 T HN 0.409 nan 8.240 nan 0.000 0.509 175 D N 2.201 122.618 120.400 0.028 0.000 2.382 175 D HA 0.180 4.822 4.640 0.003 0.000 0.245 175 D C 1.505 177.804 176.300 -0.002 0.000 1.120 175 D CA -0.109 53.922 54.000 0.051 0.000 0.890 175 D CB 0.717 41.654 40.800 0.228 0.000 1.201 175 D HN 0.559 nan 8.370 nan 0.000 0.433 176 N N 1.985 120.686 118.700 0.000 0.000 2.104 176 N HA -0.256 4.486 4.740 0.003 0.000 0.190 176 N C 1.384 176.920 175.510 0.043 0.000 1.024 176 N CA 1.608 54.657 53.050 -0.002 0.000 0.853 176 N CB -0.492 37.985 38.487 -0.018 0.000 1.008 176 N HN 0.378 nan 8.380 nan 0.000 0.424 177 A N 0.696 123.593 122.820 0.129 0.000 2.014 177 A HA 0.096 4.418 4.320 0.003 0.000 0.218 177 A C 2.536 180.159 177.584 0.065 0.000 1.163 177 A CA 1.078 53.221 52.037 0.176 0.000 0.652 177 A CB -0.515 18.705 19.000 0.366 0.000 0.808 177 A HN 0.182 nan 8.150 nan 0.000 0.449 178 V N -0.308 119.594 119.914 -0.020 0.000 2.323 178 V HA -0.173 3.949 4.120 0.003 0.000 0.244 178 V C 3.040 179.074 176.094 -0.101 0.000 1.041 178 V CA 1.777 63.952 62.300 -0.207 0.000 1.025 178 V CB -1.135 30.343 31.823 -0.574 0.000 0.656 178 V HN 0.578 nan 8.190 nan 0.000 0.451 179 A N 0.558 123.339 122.820 -0.065 0.000 1.877 179 A HA -0.220 4.101 4.320 0.003 0.000 0.216 179 A C 2.059 179.663 177.584 0.033 0.000 1.186 179 A CA 2.066 54.094 52.037 -0.016 0.000 0.620 179 A CB -0.695 18.285 19.000 -0.032 0.000 0.822 179 A HN 0.579 nan 8.150 nan 0.000 0.443 180 N N -0.275 118.437 118.700 0.021 0.000 2.120 180 N HA -0.155 4.587 4.740 0.003 0.000 0.188 180 N C 1.704 177.225 175.510 0.018 0.000 1.024 180 N CA 1.631 54.699 53.050 0.029 0.000 0.852 180 N CB -0.411 38.099 38.487 0.039 0.000 1.003 180 N HN 0.671 nan 8.380 nan 0.000 0.424 181 E N 0.132 120.333 120.200 0.003 0.000 2.077 181 E HA -0.170 4.181 4.350 0.003 0.000 0.193 181 E C 1.903 178.468 176.600 -0.058 0.000 0.989 181 E CA 0.925 57.297 56.400 -0.046 0.000 0.800 181 E CB -0.407 29.229 29.700 -0.105 0.000 0.746 181 E HN 0.440 nan 8.360 nan 0.000 0.452 182 Y N -0.080 120.150 120.300 -0.117 0.000 2.145 182 Y HA -0.197 4.354 4.550 0.003 0.000 0.286 182 Y C 2.091 177.945 175.900 -0.077 0.000 1.145 182 Y CA 1.828 59.863 58.100 -0.109 0.000 1.148 182 Y CB -0.315 38.082 38.460 -0.105 0.000 0.981 182 Y HN -0.037 nan 8.280 nan 0.000 0.507 183 V N 0.562 120.505 119.914 0.048 0.000 2.343 183 V HA -0.315 3.807 4.120 0.003 0.000 0.247 183 V C 2.291 178.331 176.094 -0.089 0.000 1.051 183 V CA 2.239 64.536 62.300 -0.004 0.000 1.036 183 V CB -0.574 31.276 31.823 0.045 0.000 0.654 183 V HN 0.326 nan 8.190 nan 0.000 0.451 184 K N 0.158 120.511 120.400 -0.079 0.000 2.057 184 K HA -0.148 4.174 4.320 0.003 0.000 0.207 184 K C 1.816 178.340 176.600 -0.126 0.000 1.049 184 K CA 1.556 57.794 56.287 -0.082 0.000 0.931 184 K CB -0.208 32.257 32.500 -0.059 0.000 0.714 184 K HN 0.426 nan 8.250 nan 0.000 0.440 185 N N 0.592 119.177 118.700 -0.190 0.000 2.422 185 N HA -0.028 4.713 4.740 0.003 0.000 0.181 185 N C -0.122 175.221 175.510 -0.279 0.000 1.080 185 N CA 0.571 53.488 53.050 -0.221 0.000 0.893 185 N CB 0.304 38.645 38.487 -0.244 0.000 0.973 185 N HN 0.154 nan 8.380 nan 0.000 0.456 186 N N 0.739 119.232 118.700 -0.344 0.000 2.679 186 N HA 0.144 4.885 4.740 0.003 0.000 0.302 186 N C -1.986 173.411 175.510 -0.189 0.000 1.941 186 N CA -0.827 52.018 53.050 -0.342 0.000 0.875 186 N CB 1.861 39.946 38.487 -0.670 0.000 1.278 186 N HN 0.108 nan 8.380 nan 0.000 0.490 187 P HA -0.108 nan 4.420 nan 0.000 0.218 187 P C 0.736 178.005 177.300 -0.051 0.000 1.148 187 P CA 1.214 64.271 63.100 -0.072 0.000 0.822 187 P CB 0.437 32.101 31.700 -0.060 0.000 0.784 188 N N -0.181 118.485 118.700 -0.057 0.000 2.520 188 N HA -0.071 4.670 4.740 0.003 0.000 0.185 188 N C 1.480 176.979 175.510 -0.019 0.000 1.068 188 N CA 0.746 53.775 53.050 -0.035 0.000 0.911 188 N CB -0.370 38.096 38.487 -0.036 0.000 0.961 188 N HN 0.161 nan 8.380 nan 0.000 0.446 189 K N 0.992 121.382 120.400 -0.017 0.000 2.366 189 K HA 0.079 4.400 4.320 0.003 0.000 0.198 189 K C -0.008 176.614 176.600 0.037 0.000 1.044 189 K CA 0.112 56.416 56.287 0.030 0.000 0.973 189 K CB 0.134 32.693 32.500 0.098 0.000 0.767 189 K HN 0.187 nan 8.250 nan 0.000 0.475 190 K N 1.118 121.529 120.400 0.018 0.000 3.419 190 K HA -0.181 4.140 4.320 0.003 0.000 0.272 190 K C -0.450 176.169 176.600 0.032 0.000 0.973 190 K CA 0.350 56.647 56.287 0.017 0.000 0.749 190 K CB -1.845 30.661 32.500 0.010 0.000 1.403 190 K HN 0.140 nan 8.250 nan 0.000 0.456 191 L N 0.437 121.690 121.223 0.050 0.000 2.331 191 L HA 0.474 4.816 4.340 0.003 0.000 0.268 191 L C 0.489 177.385 176.870 0.044 0.000 1.015 191 L CA -0.908 53.967 54.840 0.058 0.000 0.807 191 L CB 1.614 43.736 42.059 0.105 0.000 1.293 191 L HN 0.306 nan 8.230 nan 0.000 0.451 192 Q N -0.072 119.750 119.800 0.037 0.000 2.456 192 Q HA 0.649 4.990 4.340 0.003 0.000 0.284 192 Q C -1.920 174.097 176.000 0.028 0.000 1.061 192 Q CA -0.881 54.940 55.803 0.030 0.000 0.799 192 Q CB 2.564 31.315 28.738 0.023 0.000 1.445 192 Q HN 0.324 nan 8.270 nan 0.000 0.411 193 V N 2.434 122.364 119.914 0.026 0.000 2.435 193 V HA 0.434 4.556 4.120 0.003 0.000 0.290 193 V C -0.369 175.742 176.094 0.030 0.000 1.030 193 V CA -0.729 61.584 62.300 0.023 0.000 0.881 193 V CB 1.464 33.298 31.823 0.017 0.000 0.983 193 V HN 0.662 nan 8.190 nan 0.000 0.445 194 I N 4.282 124.876 120.570 0.040 0.000 2.355 194 I HA 0.452 4.624 4.170 0.003 0.000 0.288 194 I C 0.255 176.422 176.117 0.084 0.000 0.999 194 I CA -0.341 60.996 61.300 0.061 0.000 1.163 194 I CB 1.572 39.615 38.000 0.073 0.000 1.316 194 I HN 0.664 nan 8.210 nan 0.000 0.454 195 E N 4.551 124.799 120.200 0.082 0.000 2.231 195 E HA 0.289 4.641 4.350 0.003 0.000 0.277 195 E C -0.826 175.860 176.600 0.145 0.000 0.999 195 E CA -0.497 55.968 56.400 0.108 0.000 0.827 195 E CB 2.241 31.980 29.700 0.066 0.000 1.101 195 E HN 0.333 nan 8.360 nan 0.000 0.393 196 D N 3.080 123.623 120.400 0.238 0.000 2.405 196 D HA 0.148 4.789 4.640 0.003 0.000 0.264 196 D C -1.898 174.488 176.300 0.144 0.000 1.240 196 D CA -2.010 52.087 54.000 0.161 0.000 0.893 196 D CB 1.081 41.948 40.800 0.113 0.000 1.198 196 D HN 0.107 nan 8.370 nan 0.000 0.514 197 P HA -0.122 nan 4.420 nan 0.000 0.222 197 P C 1.333 178.641 177.300 0.013 0.000 1.147 197 P CA 0.548 63.685 63.100 0.062 0.000 0.790 197 P CB 0.676 32.398 31.700 0.036 0.000 0.780 198 K N 0.055 120.443 120.400 -0.021 0.000 2.057 198 K HA -0.130 4.192 4.320 0.003 0.000 0.206 198 K C 2.150 178.686 176.600 -0.106 0.000 1.050 198 K CA 1.158 57.413 56.287 -0.053 0.000 0.935 198 K CB -0.273 32.195 32.500 -0.054 0.000 0.715 198 K HN -0.008 nan 8.250 nan 0.000 0.439 199 N N -0.571 118.008 118.700 -0.202 0.000 2.305 199 N HA -0.040 4.702 4.740 0.003 0.000 0.179 199 N C -0.414 174.872 175.510 -0.373 0.000 1.019 199 N CA 0.372 53.192 53.050 -0.384 0.000 0.869 199 N CB 0.277 38.359 38.487 -0.675 0.000 1.000 199 N HN -0.079 nan 8.380 nan 0.000 0.431 200 F N 1.325 121.262 119.950 -0.023 0.000 2.404 200 F HA 0.517 5.046 4.527 0.003 0.000 0.339 200 F C 0.830 176.615 175.800 -0.025 0.000 1.105 200 F CA -1.044 56.943 58.000 -0.022 0.000 1.087 200 F CB 1.256 40.248 39.000 -0.014 0.000 1.143 200 F HN -0.060 nan 8.300 nan 0.000 0.491 201 A N 1.751 124.672 122.820 0.169 0.000 2.313 201 A HA 0.545 4.867 4.320 0.003 0.000 0.261 201 A C 0.082 177.689 177.584 0.038 0.000 1.090 201 A CA -0.573 51.512 52.037 0.079 0.000 0.807 201 A CB 0.050 19.088 19.000 0.063 0.000 1.055 201 A HN 0.711 nan 8.150 nan 0.000 0.492 202 S N 0.644 116.341 115.700 -0.004 0.000 2.562 202 S HA 0.296 4.768 4.470 0.003 0.000 0.281 202 S C -0.140 174.379 174.600 -0.134 0.000 1.333 202 S CA -0.073 58.060 58.200 -0.112 0.000 1.052 202 S CB 0.274 63.415 63.200 -0.099 0.000 0.884 202 S HN 0.636 nan 8.310 nan 0.000 0.506 203 E N 0.822 120.840 120.200 -0.302 0.000 2.293 203 E HA 0.426 4.778 4.350 0.003 0.000 0.270 203 E C -1.616 174.704 176.600 -0.467 0.000 0.879 203 E CA -0.569 55.714 56.400 -0.195 0.000 0.756 203 E CB 1.691 31.355 29.700 -0.060 0.000 1.208 203 E HN 0.575 nan 8.360 nan 0.000 0.428 204 Y N 0.785 121.042 120.300 -0.072 0.000 2.409 204 Y HA 0.340 4.891 4.550 0.002 0.000 0.343 204 Y C -0.610 175.282 175.900 -0.015 0.000 0.973 204 Y CA -1.008 57.023 58.100 -0.114 0.000 1.064 204 Y CB 1.086 39.488 38.460 -0.098 0.000 1.207 204 Y HN 0.436 nan 8.280 nan 0.000 0.452 205 Y N 1.136 121.375 120.300 -0.103 0.000 2.320 205 Y HA 0.665 5.216 4.550 0.003 0.000 0.324 205 Y C 0.641 176.376 175.900 -0.275 0.000 1.190 205 Y CA -1.716 56.214 58.100 -0.283 0.000 1.215 205 Y CB 1.430 39.502 38.460 -0.646 0.000 1.221 205 Y HN 0.682 nan 8.280 nan 0.000 0.486 206 G N 1.755 110.661 108.800 0.177 0.000 2.619 206 G HA2 0.578 4.539 3.960 0.003 0.000 0.296 206 G HA3 0.578 4.539 3.960 0.003 0.000 0.296 206 G C -1.180 174.072 174.900 0.586 0.000 1.334 206 G CA -1.174 44.189 45.100 0.438 0.000 0.934 206 G HN 0.466 nan 8.290 nan 0.000 0.476 207 M N 0.741 120.650 119.600 0.515 0.000 2.243 207 M HA 0.360 4.841 4.480 0.003 0.000 0.341 207 M C -0.020 176.169 176.300 -0.185 0.000 1.130 207 M CA 0.157 55.507 55.300 0.084 0.000 1.162 207 M CB 1.330 33.884 32.600 -0.076 0.000 1.497 207 M HN 0.431 nan 8.290 nan 0.000 0.456 208 I N 1.582 121.793 120.570 -0.598 0.000 2.693 208 I HA 0.630 4.801 4.170 0.003 0.000 0.303 208 I C -1.651 173.848 176.117 -1.029 0.000 1.025 208 I CA -0.647 60.185 61.300 -0.780 0.000 1.086 208 I CB 1.298 38.853 38.000 -0.743 0.000 1.268 208 I HN 0.530 nan 8.210 nan 0.000 0.440 209 F N 4.895 124.672 119.950 -0.289 0.000 2.613 209 F HA 0.535 5.063 4.527 0.002 0.000 0.310 209 F C -2.402 173.350 175.800 -0.081 0.000 1.085 209 F CA -2.159 55.749 58.000 -0.154 0.000 0.945 209 F CB 1.228 40.175 39.000 -0.088 0.000 1.298 209 F HN 0.220 nan 8.300 nan 0.000 0.455 210 P HA 0.026 nan 4.420 nan 0.000 0.268 210 P C -0.699 176.668 177.300 0.111 0.000 1.208 210 P CA -0.354 62.831 63.100 0.142 0.000 0.777 210 P CB 0.585 32.337 31.700 0.086 0.000 0.875 211 K N 2.684 123.119 120.400 0.058 0.000 2.485 211 K HA -0.022 4.299 4.320 0.003 0.000 0.277 211 K C 0.481 177.088 176.600 0.012 0.000 0.990 211 K CA 0.279 56.581 56.287 0.026 0.000 0.994 211 K CB -0.278 32.214 32.500 -0.014 0.000 0.906 211 K HN 0.455 nan 8.250 nan 0.000 0.488 212 N N 0.440 119.140 118.700 0.000 0.000 2.782 212 N HA -0.203 4.539 4.740 0.003 0.000 0.251 212 N C -0.723 174.765 175.510 -0.035 0.000 1.101 212 N CA 1.104 54.143 53.050 -0.019 0.000 0.764 212 N CB -1.596 36.882 38.487 -0.014 0.000 1.122 212 N HN 0.521 nan 8.380 nan 0.000 0.561 213 S N 0.099 115.771 115.700 -0.046 0.000 2.549 213 S HA 0.086 4.558 4.470 0.003 0.000 0.283 213 S C 1.263 175.773 174.600 -0.149 0.000 1.320 213 S CA -0.079 58.075 58.200 -0.077 0.000 1.058 213 S CB 0.828 63.987 63.200 -0.069 0.000 0.882 213 S HN 0.184 nan 8.310 nan 0.000 0.498 214 E N 3.448 123.583 120.200 -0.108 0.000 2.482 214 E HA 0.007 4.358 4.350 0.003 0.000 0.196 214 E C 1.302 177.808 176.600 -0.156 0.000 1.047 214 E CA 0.297 56.630 56.400 -0.111 0.000 0.869 214 E CB -0.033 29.630 29.700 -0.061 0.000 0.836 214 E HN 0.690 nan 8.360 nan 0.000 0.520 215 L N 0.649 121.737 121.223 -0.225 0.000 2.179 215 L HA -0.085 4.256 4.340 0.003 0.000 0.208 215 L C 2.553 179.126 176.870 -0.496 0.000 1.096 215 L CA 0.731 55.417 54.840 -0.257 0.000 0.779 215 L CB -0.334 41.667 42.059 -0.096 0.000 0.922 215 L HN 0.040 nan 8.230 nan 0.000 0.443 216 K N 1.043 120.918 120.400 -0.875 0.000 2.020 216 K HA -0.252 4.069 4.320 0.003 0.000 0.212 216 K C 2.126 178.530 176.600 -0.326 0.000 1.050 216 K CA 1.819 57.558 56.287 -0.913 0.000 0.929 216 K CB -0.106 31.967 32.500 -0.711 0.000 0.714 216 K HN 0.268 nan 8.250 nan 0.000 0.443 217 A N 1.238 123.930 122.820 -0.214 0.000 1.933 217 A HA -0.178 4.143 4.320 0.003 0.000 0.218 217 A C 1.889 179.434 177.584 -0.065 0.000 1.175 217 A CA 1.786 53.764 52.037 -0.100 0.000 0.628 217 A CB -0.327 18.628 19.000 -0.075 0.000 0.814 217 A HN 0.376 nan 8.150 nan 0.000 0.444 218 K N -0.529 119.824 120.400 -0.078 0.000 2.097 218 K HA -0.024 4.297 4.320 0.003 0.000 0.205 218 K C 1.786 178.385 176.600 -0.003 0.000 1.050 218 K CA 1.297 57.564 56.287 -0.033 0.000 0.938 218 K CB -0.307 32.175 32.500 -0.030 0.000 0.718 218 K HN 0.276 nan 8.250 nan 0.000 0.442 219 V N 2.015 121.930 119.914 0.001 0.000 2.379 219 V HA -0.221 3.901 4.120 0.003 0.000 0.245 219 V C 1.579 177.729 176.094 0.093 0.000 1.044 219 V CA 1.826 64.178 62.300 0.086 0.000 1.036 219 V CB -0.386 31.589 31.823 0.254 0.000 0.664 219 V HN 0.273 nan 8.190 nan 0.000 0.453 220 D N -0.161 120.282 120.400 0.072 0.000 2.123 220 D HA -0.199 4.443 4.640 0.003 0.000 0.196 220 D C 2.173 178.506 176.300 0.056 0.000 0.992 220 D CA 1.636 55.683 54.000 0.080 0.000 0.833 220 D CB -0.134 40.701 40.800 0.058 0.000 0.954 220 D HN 0.526 nan 8.370 nan 0.000 0.455 221 E N 0.985 121.205 120.200 0.033 0.000 2.072 221 E HA -0.072 4.280 4.350 0.003 0.000 0.191 221 E C 1.866 178.487 176.600 0.036 0.000 0.985 221 E CA 1.513 57.929 56.400 0.027 0.000 0.801 221 E CB -0.363 29.346 29.700 0.014 0.000 0.750 221 E HN 0.131 nan 8.360 nan 0.000 0.452 222 A N 0.612 123.455 122.820 0.039 0.000 1.902 222 A HA -0.106 4.216 4.320 0.003 0.000 0.217 222 A C 2.223 179.841 177.584 0.058 0.000 1.181 222 A CA 1.495 53.557 52.037 0.042 0.000 0.623 222 A CB -0.860 18.160 19.000 0.034 0.000 0.818 222 A HN 0.399 nan 8.150 nan 0.000 0.443 223 L N -0.032 121.236 121.223 0.074 0.000 2.042 223 L HA -0.166 4.175 4.340 0.003 0.000 0.210 223 L C 2.222 179.140 176.870 0.081 0.000 1.076 223 L CA 2.271 57.170 54.840 0.099 0.000 0.749 223 L CB -0.519 41.620 42.059 0.134 0.000 0.893 223 L HN 0.331 nan 8.230 nan 0.000 0.432 224 K N -0.489 119.946 120.400 0.059 0.000 2.032 224 K HA -0.230 4.091 4.320 0.003 0.000 0.209 224 K C 2.110 178.735 176.600 0.042 0.000 1.048 224 K CA 1.528 57.837 56.287 0.038 0.000 0.927 224 K CB -0.533 31.985 32.500 0.029 0.000 0.712 224 K HN 0.494 nan 8.250 nan 0.000 0.441 225 N N 1.161 119.888 118.700 0.046 0.000 2.061 225 N HA -0.166 4.575 4.740 0.003 0.000 0.193 225 N C 1.745 177.294 175.510 0.064 0.000 1.030 225 N CA 1.467 54.546 53.050 0.047 0.000 0.856 225 N CB -0.018 38.494 38.487 0.042 0.000 1.023 225 N HN -0.046 nan 8.380 nan 0.000 0.424 226 V N 1.522 121.485 119.914 0.083 0.000 2.358 226 V HA -0.163 3.958 4.120 0.003 0.000 0.246 226 V C 2.443 178.633 176.094 0.160 0.000 1.047 226 V CA 1.124 63.495 62.300 0.119 0.000 1.035 226 V CB -0.311 31.590 31.823 0.130 0.000 0.658 226 V HN 0.259 nan 8.190 nan 0.000 0.452 227 I N 0.518 121.166 120.570 0.129 0.000 2.179 227 I HA -0.211 3.960 4.170 0.003 0.000 0.242 227 I C 2.308 178.470 176.117 0.074 0.000 1.088 227 I CA 1.481 62.834 61.300 0.088 0.000 1.357 227 I CB -0.542 37.425 38.000 -0.055 0.000 1.051 227 I HN 0.328 nan 8.210 nan 0.000 0.409 228 N N 0.600 119.331 118.700 0.052 0.000 2.223 228 N HA -0.147 4.595 4.740 0.003 0.000 0.185 228 N C 1.972 177.513 175.510 0.053 0.000 1.016 228 N CA 1.734 54.809 53.050 0.042 0.000 0.863 228 N CB -0.412 38.094 38.487 0.032 0.000 0.983 228 N HN 0.412 nan 8.380 nan 0.000 0.429 229 S N -1.322 114.418 115.700 0.066 0.000 2.496 229 S HA 0.192 4.664 4.470 0.003 0.000 0.224 229 S C 1.520 176.166 174.600 0.076 0.000 0.996 229 S CA 0.837 59.076 58.200 0.064 0.000 0.927 229 S CB 0.153 63.390 63.200 0.063 0.000 0.774 229 S HN 0.429 nan 8.310 nan 0.000 0.524 230 G N 1.251 110.112 108.800 0.101 0.000 2.195 230 G HA2 -0.300 3.662 3.960 0.003 0.000 0.224 230 G HA3 -0.300 3.662 3.960 0.003 0.000 0.224 230 G C 0.789 175.779 174.900 0.151 0.000 0.990 230 G CA 0.508 45.681 45.100 0.121 0.000 0.639 230 G HN 0.553 nan 8.290 nan 0.000 0.514 231 K N 0.284 120.773 120.400 0.147 0.000 2.057 231 K HA 0.007 4.329 4.320 0.003 0.000 0.206 231 K C 1.916 178.630 176.600 0.190 0.000 1.050 231 K CA 2.032 58.402 56.287 0.139 0.000 0.935 231 K CB -0.609 31.956 32.500 0.108 0.000 0.715 231 K HN 0.542 nan 8.250 nan 0.000 0.439 232 Y N 0.911 121.288 120.300 0.128 0.000 2.114 232 Y HA -0.282 4.270 4.550 0.002 0.000 0.282 232 Y C 1.959 178.029 175.900 0.283 0.000 1.165 232 Y CA 2.609 60.828 58.100 0.199 0.000 1.148 232 Y CB -0.612 37.969 38.460 0.201 0.000 0.972 232 Y HN 0.115 nan 8.280 nan 0.000 0.504 233 T N 0.218 115.023 114.554 0.417 0.000 2.788 233 T HA -0.170 4.182 4.350 0.003 0.000 0.268 233 T C 1.522 176.382 174.700 0.266 0.000 1.044 233 T CA 1.701 63.999 62.100 0.331 0.000 1.139 233 T CB -0.212 68.802 68.868 0.243 0.000 0.867 233 T HN 0.472 nan 8.240 nan 0.000 0.454 234 E N 0.602 120.920 120.200 0.198 0.000 2.051 234 E HA -0.045 4.307 4.350 0.003 0.000 0.192 234 E C 2.125 178.823 176.600 0.164 0.000 0.991 234 E CA 0.935 57.426 56.400 0.153 0.000 0.799 234 E CB -0.246 29.516 29.700 0.103 0.000 0.748 234 E HN 0.472 nan 8.360 nan 0.000 0.449 235 I N 0.150 120.814 120.570 0.156 0.000 2.208 235 I HA -0.304 3.868 4.170 0.003 0.000 0.245 235 I C 2.310 178.702 176.117 0.458 0.000 1.097 235 I CA 1.244 62.658 61.300 0.189 0.000 1.363 235 I CB -0.308 37.672 38.000 -0.032 0.000 1.051 235 I HN 0.162 nan 8.210 nan 0.000 0.413 236 Y N 1.933 122.451 120.300 0.363 0.000 2.145 236 Y HA -0.263 4.288 4.550 0.003 0.000 0.286 236 Y C 2.533 178.726 175.900 0.489 0.000 1.145 236 Y CA 1.720 60.193 58.100 0.621 0.000 1.148 236 Y CB -0.048 38.632 38.460 0.367 0.000 0.981 236 Y HN -0.020 nan 8.280 nan 0.000 0.507 237 K N 0.214 120.910 120.400 0.492 0.000 2.097 237 K HA -0.215 4.107 4.320 0.003 0.000 0.205 237 K C 2.168 178.829 176.600 0.102 0.000 1.050 237 K CA 1.481 57.944 56.287 0.294 0.000 0.938 237 K CB -0.185 32.449 32.500 0.222 0.000 0.718 237 K HN 0.259 nan 8.250 nan 0.000 0.442 238 K N 0.394 120.809 120.400 0.025 0.000 2.020 238 K HA -0.206 4.116 4.320 0.003 0.000 0.212 238 K C 1.599 177.937 176.600 -0.436 0.000 1.050 238 K CA 1.889 58.028 56.287 -0.246 0.000 0.929 238 K CB -0.127 32.159 32.500 -0.358 0.000 0.714 238 K HN 0.226 nan 8.250 nan 0.000 0.443 239 W N -1.129 120.055 121.300 -0.193 0.000 2.640 239 W HA 0.113 4.775 4.660 0.003 0.000 0.268 239 W C 1.313 177.295 176.519 -0.895 0.000 1.263 239 W CA -0.165 56.834 57.345 -0.578 0.000 1.344 239 W CB 0.222 29.224 29.460 -0.763 0.000 1.093 239 W HN 0.019 nan 8.180 nan 0.000 0.603 240 F N -1.016 118.938 119.950 0.008 0.000 2.728 240 F HA 0.390 4.918 4.527 0.002 0.000 0.314 240 F C 1.846 177.636 175.800 -0.016 0.000 1.094 240 F CA 0.395 58.339 58.000 -0.094 0.000 1.217 240 F CB -0.024 38.755 39.000 -0.369 0.000 1.056 240 F HN -0.072 nan 8.300 nan 0.000 0.577 241 G N 1.571 110.449 108.800 0.128 0.000 2.153 241 G HA2 -0.304 3.658 3.960 0.003 0.000 0.252 241 G HA3 -0.304 3.658 3.960 0.003 0.000 0.252 241 G C 0.150 175.136 174.900 0.144 0.000 0.994 241 G CA 0.718 45.876 45.100 0.096 0.000 0.698 241 G HN 0.525 nan 8.290 nan 0.000 0.521 242 K N -1.189 119.353 120.400 0.237 0.000 2.555 242 K HA 0.660 4.981 4.320 0.003 0.000 0.279 242 K C -0.794 176.012 176.600 0.343 0.000 0.986 242 K CA -1.249 55.182 56.287 0.239 0.000 0.880 242 K CB 1.496 34.120 32.500 0.206 0.000 1.474 242 K HN -0.072 nan 8.250 nan 0.000 0.433 243 E N 2.484 122.812 120.200 0.213 0.000 2.384 243 E HA 0.141 4.493 4.350 0.003 0.000 0.266 243 E C -2.021 174.606 176.600 0.045 0.000 1.012 243 E CA -1.437 55.050 56.400 0.145 0.000 0.901 243 E CB 0.500 30.244 29.700 0.074 0.000 0.967 243 E HN 0.426 nan 8.360 nan 0.000 0.435 244 P HA 0.118 nan 4.420 nan 0.000 0.274 244 P C -0.698 176.443 177.300 -0.266 0.000 1.237 244 P CA -0.242 62.441 63.100 -0.695 0.000 0.793 244 P CB 0.752 31.877 31.700 -0.958 0.000 0.977 245 K N 2.019 122.278 120.400 -0.234 0.000 2.296 245 K HA 0.256 4.577 4.320 0.003 0.000 0.257 245 K C 1.271 177.790 176.600 -0.136 0.000 1.088 245 K CA -0.355 55.852 56.287 -0.133 0.000 0.980 245 K CB 0.120 32.563 32.500 -0.095 0.000 1.430 245 K HN 0.376 nan 8.250 nan 0.000 0.441 246 L N 1.590 122.743 121.223 -0.118 0.000 2.261 246 L HA -0.231 4.111 4.340 0.003 0.000 0.216 246 L C 1.648 178.462 176.870 -0.093 0.000 1.114 246 L CA 1.077 55.842 54.840 -0.124 0.000 0.777 246 L CB -0.465 41.530 42.059 -0.107 0.000 0.910 246 L HN 0.637 nan 8.230 nan 0.000 0.440 247 D N -0.096 120.263 120.400 -0.067 0.000 2.310 247 D HA -0.204 4.438 4.640 0.003 0.000 0.212 247 D C 1.939 178.218 176.300 -0.035 0.000 0.965 247 D CA 0.864 54.835 54.000 -0.047 0.000 0.879 247 D CB -0.248 40.531 40.800 -0.035 0.000 0.921 247 D HN 0.241 nan 8.370 nan 0.000 0.510 248 R N -0.181 120.298 120.500 -0.035 0.000 2.237 248 R HA 0.123 4.464 4.340 0.003 0.000 0.219 248 R C 1.776 178.113 176.300 0.062 0.000 1.080 248 R CA 0.539 56.654 56.100 0.025 0.000 0.995 248 R CB -0.168 30.115 30.300 -0.029 0.000 0.875 248 R HN 0.304 nan 8.270 nan 0.000 0.462 249 L N 0.176 121.388 121.223 -0.018 0.000 2.591 249 L HA 0.066 4.407 4.340 0.003 0.000 0.228 249 L C 1.097 177.930 176.870 -0.061 0.000 1.133 249 L CA 0.452 55.276 54.840 -0.027 0.000 0.880 249 L CB 0.124 42.141 42.059 -0.070 0.000 1.033 249 L HN -0.058 nan 8.230 nan 0.000 0.450 250 K N -0.104 120.256 120.400 -0.067 0.000 2.537 250 K HA 0.230 4.551 4.320 0.003 0.000 0.206 250 K C 0.320 176.865 176.600 -0.091 0.000 1.041 250 K CA -0.081 56.163 56.287 -0.071 0.000 1.090 250 K CB 0.685 33.154 32.500 -0.051 0.000 0.833 250 K HN 0.171 nan 8.250 nan 0.000 0.493 251 Q N 0.000 119.716 119.800 -0.140 0.000 2.315 251 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 251 Q CA 0.000 55.703 55.803 -0.166 0.000 1.022 251 Q CB 0.000 28.624 28.738 -0.190 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481