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 1jg1_1_A DATA FIRST_RESID 14 DATA SEQUENCE EKELYEKWMR TVEMLKAEGI IRSKEVERAF LKYPRYLSVE DKYKKYAHID DATA SEQUENCE EPLPIPAGQT VSAPHMVAIM LEIANLKPGM NILEVGTGSG WNAALISEIV DATA SEQUENCE KTDVYTIERI PELVEFAKRN LERAGVKNVH VILGDGSKGF PPKAPYDVII DATA SEQUENCE VTAGAPKIPE PLIEQLKIGG KLIIPVGSYH LWQELLEVRK TKDGIKIKNH DATA SEQUENCE GGVAFVPLIG EYGWK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.554 176.600 -0.077 0.000 1.382 14 E CA 0.000 56.291 56.400 -0.181 0.000 0.976 14 E CB 0.000 29.631 29.700 -0.114 0.000 0.812 15 K N 0.844 121.237 120.400 -0.013 0.000 2.103 15 K HA -0.083 4.236 4.320 -0.000 0.000 0.207 15 K C 2.027 178.669 176.600 0.069 0.000 1.048 15 K CA 2.378 58.699 56.287 0.057 0.000 0.930 15 K CB -0.630 31.889 32.500 0.032 0.000 0.716 15 K HN 0.546 nan 8.250 nan 0.000 0.444 16 E N 0.032 120.229 120.200 -0.005 0.000 2.106 16 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 16 E C 1.981 178.560 176.600 -0.035 0.000 0.984 16 E CA 0.848 57.236 56.400 -0.019 0.000 0.806 16 E CB -0.156 29.513 29.700 -0.052 0.000 0.750 16 E HN 0.546 nan 8.360 nan 0.000 0.458 17 L N -0.306 120.855 121.223 -0.103 0.000 2.093 17 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 17 L C 2.239 179.188 176.870 0.132 0.000 1.085 17 L CA 1.178 55.928 54.840 -0.150 0.000 0.755 17 L CB -0.436 41.262 42.059 -0.600 0.000 0.904 17 L HN 0.283 nan 8.230 nan 0.000 0.435 18 Y N 0.874 121.242 120.300 0.113 0.000 2.314 18 Y HA -0.210 4.339 4.550 -0.000 0.000 0.293 18 Y C 2.459 178.516 175.900 0.263 0.000 1.129 18 Y CA 1.471 59.772 58.100 0.336 0.000 1.201 18 Y CB 0.046 38.670 38.460 0.273 0.000 0.999 18 Y HN 0.165 nan 8.280 nan 0.000 0.541 19 E N -0.088 120.229 120.200 0.195 0.000 2.110 19 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 19 E C 2.031 178.644 176.600 0.022 0.000 0.988 19 E CA 1.350 57.805 56.400 0.092 0.000 0.804 19 E CB -0.018 29.730 29.700 0.080 0.000 0.745 19 E HN 0.441 nan 8.360 nan 0.000 0.458 20 K N 0.092 120.494 120.400 0.003 0.000 2.097 20 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 20 K C 1.935 178.598 176.600 0.105 0.000 1.049 20 K CA 1.051 57.308 56.287 -0.051 0.000 0.933 20 K CB -0.224 32.061 32.500 -0.357 0.000 0.717 20 K HN 0.361 nan 8.250 nan 0.000 0.442 21 W N 1.496 122.764 121.300 -0.053 0.000 2.381 21 W HA -0.157 4.503 4.660 -0.000 0.000 0.301 21 W C 1.709 178.167 176.519 -0.102 0.000 1.205 21 W CA 1.055 58.380 57.345 -0.033 0.000 1.285 21 W CB -0.063 29.345 29.460 -0.087 0.000 1.133 21 W HN 0.043 nan 8.180 nan 0.000 0.521 22 M N 1.087 120.544 119.600 -0.239 0.000 2.149 22 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 22 M C 2.657 178.838 176.300 -0.198 0.000 1.064 22 M CA 2.765 57.906 55.300 -0.265 0.000 1.102 22 M CB -0.862 31.651 32.600 -0.145 0.000 1.369 22 M HN -0.034 nan 8.290 nan 0.000 0.408 23 R N 0.056 120.486 120.500 -0.117 0.000 2.081 23 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 23 R C 1.907 178.139 176.300 -0.114 0.000 1.131 23 R CA 2.304 58.359 56.100 -0.075 0.000 0.960 23 R CB -2.207 28.085 30.300 -0.014 0.000 0.856 23 R HN 0.463 nan 8.270 nan 0.000 0.436 24 T N 0.396 114.851 114.554 -0.164 0.000 2.746 24 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 24 T C 2.153 176.655 174.700 -0.329 0.000 1.039 24 T CA 1.612 63.577 62.100 -0.224 0.000 1.142 24 T CB -0.258 68.448 68.868 -0.269 0.000 0.866 24 T HN 0.229 nan 8.240 nan 0.000 0.444 25 V N 1.651 121.264 119.914 -0.502 0.000 2.343 25 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 25 V C 2.482 178.439 176.094 -0.229 0.000 1.051 25 V CA 1.584 63.654 62.300 -0.383 0.000 1.036 25 V CB -0.614 30.983 31.823 -0.377 0.000 0.654 25 V HN 0.559 nan 8.190 nan 0.000 0.451 26 E N -0.360 119.733 120.200 -0.178 0.000 2.085 26 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 26 E C 2.202 178.743 176.600 -0.098 0.000 0.994 26 E CA 1.507 57.839 56.400 -0.112 0.000 0.801 26 E CB -0.252 29.400 29.700 -0.080 0.000 0.743 26 E HN 0.465 nan 8.360 nan 0.000 0.453 27 M N 1.006 120.544 119.600 -0.102 0.000 2.099 27 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 27 M C 2.148 178.395 176.300 -0.087 0.000 1.067 27 M CA 1.440 56.694 55.300 -0.077 0.000 1.124 27 M CB -0.322 32.242 32.600 -0.061 0.000 1.353 27 M HN 0.131 nan 8.290 nan 0.000 0.410 28 L N 0.118 121.270 121.223 -0.119 0.000 2.079 28 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 28 L C 2.667 179.463 176.870 -0.123 0.000 1.081 28 L CA 1.393 56.160 54.840 -0.123 0.000 0.752 28 L CB -0.758 41.188 42.059 -0.188 0.000 0.896 28 L HN 0.377 nan 8.230 nan 0.000 0.433 29 K N 0.386 120.708 120.400 -0.130 0.000 2.062 29 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 29 K C 2.155 178.712 176.600 -0.071 0.000 1.051 29 K CA 1.233 57.458 56.287 -0.103 0.000 0.941 29 K CB -0.034 32.409 32.500 -0.095 0.000 0.719 29 K HN 0.252 nan 8.250 nan 0.000 0.440 30 A N 1.500 124.281 122.820 -0.064 0.000 1.933 30 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 30 A C 1.660 179.219 177.584 -0.042 0.000 1.175 30 A CA 1.406 53.415 52.037 -0.047 0.000 0.628 30 A CB -0.266 18.709 19.000 -0.042 0.000 0.814 30 A HN 0.327 nan 8.150 nan 0.000 0.444 31 E N -1.210 118.961 120.200 -0.048 0.000 2.502 31 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 31 E C 1.235 177.814 176.600 -0.036 0.000 1.062 31 E CA 0.666 57.041 56.400 -0.041 0.000 0.867 31 E CB -0.183 29.489 29.700 -0.046 0.000 0.888 31 E HN 0.801 nan 8.360 nan 0.000 0.510 32 G N 1.201 109.977 108.800 -0.041 0.000 2.159 32 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 32 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 32 G C 0.940 175.820 174.900 -0.033 0.000 0.977 32 G CA 0.385 45.466 45.100 -0.033 0.000 0.652 32 G HN 0.241 nan 8.290 nan 0.000 0.531 33 I N 0.347 120.890 120.570 -0.046 0.000 2.339 33 I HA 0.256 4.426 4.170 -0.000 0.000 0.245 33 I C 1.828 177.891 176.117 -0.091 0.000 1.096 33 I CA 0.336 61.612 61.300 -0.041 0.000 1.408 33 I CB -0.737 37.252 38.000 -0.019 0.000 1.092 33 I HN 0.224 nan 8.210 nan 0.000 0.423 34 I N 1.181 121.662 120.570 -0.150 0.000 2.352 34 I HA 0.224 4.393 4.170 -0.000 0.000 0.290 34 I C 1.317 177.364 176.117 -0.116 0.000 1.036 34 I CA 0.087 61.270 61.300 -0.195 0.000 1.336 34 I CB 1.043 38.859 38.000 -0.306 0.000 1.407 34 I HN 0.148 nan 8.210 nan 0.000 0.497 35 R N 3.966 124.415 120.500 -0.086 0.000 2.521 35 R HA 0.280 4.620 4.340 -0.000 0.000 0.289 35 R C 0.426 176.701 176.300 -0.041 0.000 0.936 35 R CA 0.520 56.589 56.100 -0.052 0.000 1.089 35 R CB 0.093 30.372 30.300 -0.034 0.000 1.348 35 R HN 0.699 nan 8.270 nan 0.000 0.536 36 S N -0.383 115.289 115.700 -0.046 0.000 2.542 36 S HA 0.297 4.767 4.470 -0.000 0.000 0.293 36 S C 0.868 175.454 174.600 -0.025 0.000 1.089 36 S CA -0.142 58.042 58.200 -0.027 0.000 0.961 36 S CB 2.265 65.455 63.200 -0.017 0.000 1.062 36 S HN 0.454 nan 8.310 nan 0.000 0.483 37 K N 1.026 121.419 120.400 -0.010 0.000 2.147 37 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 37 K C 0.997 177.604 176.600 0.012 0.000 1.049 37 K CA 1.592 57.879 56.287 -0.001 0.000 0.936 37 K CB -0.327 32.175 32.500 0.004 0.000 0.722 37 K HN 0.562 nan 8.250 nan 0.000 0.446 38 E N 1.199 121.408 120.200 0.014 0.000 2.072 38 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 38 E C 2.054 178.682 176.600 0.048 0.000 0.985 38 E CA 1.261 57.678 56.400 0.029 0.000 0.801 38 E CB -0.187 29.527 29.700 0.023 0.000 0.750 38 E HN 0.120 nan 8.360 nan 0.000 0.452 39 V N 0.825 120.756 119.914 0.028 0.000 2.453 39 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 39 V C 2.322 178.453 176.094 0.062 0.000 1.048 39 V CA 1.811 64.141 62.300 0.049 0.000 1.049 39 V CB -0.380 31.418 31.823 -0.041 0.000 0.672 39 V HN 0.294 nan 8.190 nan 0.000 0.457 40 E N 0.467 120.661 120.200 -0.009 0.000 2.058 40 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 40 E C 2.452 179.125 176.600 0.123 0.000 0.997 40 E CA 1.631 58.036 56.400 0.009 0.000 0.801 40 E CB -0.084 29.604 29.700 -0.019 0.000 0.746 40 E HN 0.498 nan 8.360 nan 0.000 0.450 41 R N -0.124 120.434 120.500 0.098 0.000 2.096 41 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 41 R C 2.437 178.821 176.300 0.141 0.000 1.127 41 R CA 0.980 57.143 56.100 0.104 0.000 0.968 41 R CB -0.295 30.040 30.300 0.060 0.000 0.861 41 R HN 0.207 nan 8.270 nan 0.000 0.440 42 A N 0.808 123.732 122.820 0.173 0.000 1.877 42 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 42 A C 1.873 179.642 177.584 0.308 0.000 1.186 42 A CA 1.258 53.413 52.037 0.197 0.000 0.620 42 A CB -0.643 18.473 19.000 0.194 0.000 0.822 42 A HN 0.194 nan 8.150 nan 0.000 0.443 43 F N -0.027 120.040 119.950 0.195 0.000 2.161 43 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 43 F C 2.091 178.223 175.800 0.553 0.000 1.089 43 F CA 1.255 59.505 58.000 0.417 0.000 1.282 43 F CB -0.441 38.745 39.000 0.311 0.000 1.010 43 F HN 0.094 nan 8.300 nan 0.000 0.485 44 L N -0.597 120.928 121.223 0.503 0.000 2.217 44 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 44 L C 2.395 179.488 176.870 0.372 0.000 1.107 44 L CA 1.135 56.249 54.840 0.456 0.000 0.783 44 L CB -0.477 41.762 42.059 0.299 0.000 0.919 44 L HN 0.066 nan 8.230 nan 0.000 0.442 45 K N -0.337 120.141 120.400 0.130 0.000 2.116 45 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 45 K C -0.264 176.120 176.600 -0.360 0.000 1.052 45 K CA 0.867 57.031 56.287 -0.206 0.000 0.952 45 K CB 0.311 32.518 32.500 -0.488 0.000 0.729 45 K HN 0.098 nan 8.250 nan 0.000 0.446 46 Y N 1.566 121.945 120.300 0.131 0.000 2.787 46 Y HA 0.339 4.889 4.550 -0.000 0.000 0.352 46 Y C -2.473 173.388 175.900 -0.064 0.000 1.027 46 Y CA -3.679 54.436 58.100 0.025 0.000 1.219 46 Y CB 0.795 39.283 38.460 0.047 0.000 1.110 46 Y HN 0.055 nan 8.280 nan 0.000 0.614 47 P HA 0.073 nan 4.420 nan 0.000 0.269 47 P C 0.949 177.398 177.300 -1.417 0.000 1.209 47 P CA -0.147 62.118 63.100 -1.392 0.000 0.776 47 P CB 1.134 31.963 31.700 -1.451 0.000 0.876 48 R N 2.533 121.832 120.500 -2.003 0.000 2.193 48 R HA -0.190 4.150 4.340 -0.000 0.000 0.229 48 R C 1.937 177.635 176.300 -1.003 0.000 1.110 48 R CA 1.444 56.449 56.100 -1.825 0.000 0.988 48 R CB -0.727 28.460 30.300 -1.855 0.000 0.871 48 R HN 0.565 nan 8.270 nan 0.000 0.458 49 Y N -0.970 118.943 120.300 -0.645 0.000 2.403 49 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 49 Y C 1.385 177.128 175.900 -0.262 0.000 1.143 49 Y CA 0.582 58.485 58.100 -0.329 0.000 1.257 49 Y CB -0.683 37.660 38.460 -0.194 0.000 0.984 49 Y HN -0.011 nan 8.280 nan 0.000 0.550 50 L N -0.308 120.629 121.223 -0.476 0.000 2.456 50 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 50 L C 1.605 178.343 176.870 -0.220 0.000 1.148 50 L CA 1.206 55.898 54.840 -0.247 0.000 0.825 50 L CB -0.338 41.552 42.059 -0.281 0.000 0.937 50 L HN 0.206 nan 8.230 nan 0.000 0.450 51 S N -1.283 114.246 115.700 -0.284 0.000 2.559 51 S HA 0.172 4.642 4.470 -0.000 0.000 0.226 51 S C 0.248 174.807 174.600 -0.068 0.000 1.000 51 S CA -0.339 57.723 58.200 -0.230 0.000 0.948 51 S CB 0.613 63.671 63.200 -0.237 0.000 0.870 51 S HN 0.197 nan 8.310 nan 0.000 0.497 52 V N -0.637 119.284 119.914 0.011 0.000 3.019 52 V HA 0.617 4.737 4.120 -0.000 0.000 0.317 52 V C -0.516 175.742 176.094 0.272 0.000 1.094 52 V CA -1.349 61.086 62.300 0.225 0.000 1.000 52 V CB 1.318 33.239 31.823 0.163 0.000 1.060 52 V HN 0.098 nan 8.190 nan 0.000 0.443 53 E N 1.025 121.454 120.200 0.382 0.000 2.422 53 E HA 0.053 4.403 4.350 -0.000 0.000 0.260 53 E C 0.193 176.844 176.600 0.084 0.000 1.108 53 E CA 0.073 56.613 56.400 0.233 0.000 0.943 53 E CB 0.476 30.275 29.700 0.165 0.000 0.961 53 E HN 0.772 nan 8.360 nan 0.000 0.443 54 D N 1.730 122.136 120.400 0.010 0.000 2.133 54 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 54 D C 1.701 177.928 176.300 -0.121 0.000 0.997 54 D CA 1.602 55.575 54.000 -0.045 0.000 0.840 54 D CB -0.123 40.643 40.800 -0.058 0.000 0.947 54 D HN 0.505 nan 8.370 nan 0.000 0.452 55 K N -0.304 119.955 120.400 -0.235 0.000 2.360 55 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 55 K C 1.012 177.364 176.600 -0.413 0.000 1.046 55 K CA 1.026 57.092 56.287 -0.368 0.000 0.945 55 K CB -0.240 31.969 32.500 -0.485 0.000 0.750 55 K HN 0.221 nan 8.250 nan 0.000 0.464 56 Y N 1.188 121.478 120.300 -0.016 0.000 2.444 56 Y HA 0.276 4.826 4.550 -0.000 0.000 0.249 56 Y C 1.490 177.379 175.900 -0.019 0.000 1.134 56 Y CA -0.584 57.526 58.100 0.017 0.000 1.261 56 Y CB 0.460 38.968 38.460 0.080 0.000 1.143 56 Y HN -0.059 nan 8.280 nan 0.000 0.523 57 K N 1.114 121.548 120.400 0.058 0.000 2.152 57 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 57 K C 1.844 178.453 176.600 0.016 0.000 1.048 57 K CA 1.771 58.085 56.287 0.044 0.000 0.933 57 K CB -0.109 32.383 32.500 -0.014 0.000 0.721 57 K HN 0.433 nan 8.250 nan 0.000 0.447 58 K N -0.453 119.877 120.400 -0.117 0.000 2.360 58 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 58 K C 0.631 177.240 176.600 0.015 0.000 1.046 58 K CA 1.325 57.518 56.287 -0.156 0.000 0.945 58 K CB -0.033 32.242 32.500 -0.376 0.000 0.750 58 K HN 0.153 nan 8.250 nan 0.000 0.464 59 Y N -0.133 120.282 120.300 0.191 0.000 2.500 59 Y HA 0.428 4.978 4.550 -0.000 0.000 0.246 59 Y C 2.014 177.938 175.900 0.041 0.000 1.146 59 Y CA -0.891 57.263 58.100 0.090 0.000 1.230 59 Y CB 0.313 38.811 38.460 0.063 0.000 1.214 59 Y HN 0.108 nan 8.280 nan 0.000 0.526 60 A N 0.330 123.313 122.820 0.272 0.000 2.070 60 A HA -0.198 4.121 4.320 -0.000 0.000 0.220 60 A C 1.940 179.668 177.584 0.240 0.000 1.159 60 A CA 1.977 54.101 52.037 0.145 0.000 0.656 60 A CB -0.887 18.143 19.000 0.050 0.000 0.800 60 A HN 0.634 nan 8.150 nan 0.000 0.453 61 H N -1.025 118.223 119.070 0.297 0.000 2.548 61 H HA 0.230 4.786 4.556 -0.000 0.000 0.268 61 H C 0.550 176.043 175.328 0.275 0.000 0.975 61 H CA -0.019 56.281 56.048 0.420 0.000 1.195 61 H CB -0.710 29.255 29.762 0.338 0.000 1.397 61 H HN 0.417 nan 8.280 nan 0.000 0.572 62 I N 2.534 122.868 120.570 -0.394 0.000 2.575 62 I HA -0.073 4.097 4.170 -0.000 0.000 0.285 62 I C 0.440 176.552 176.117 -0.009 0.000 1.085 62 I CA -0.104 61.054 61.300 -0.237 0.000 1.403 62 I CB 0.667 38.514 38.000 -0.256 0.000 1.409 62 I HN -0.018 nan 8.210 nan 0.000 0.557 63 D N 7.286 127.706 120.400 0.033 0.000 2.551 63 D HA 0.109 4.749 4.640 -0.000 0.000 0.223 63 D C -0.441 175.926 176.300 0.112 0.000 1.144 63 D CA 0.010 54.086 54.000 0.128 0.000 1.025 63 D CB -0.014 40.862 40.800 0.127 0.000 1.085 63 D HN 0.649 nan 8.370 nan 0.000 0.506 64 E N 0.966 121.213 120.200 0.078 0.000 2.392 64 E HA 0.549 4.899 4.350 -0.000 0.000 0.279 64 E C -2.998 173.606 176.600 0.006 0.000 0.964 64 E CA -2.071 54.347 56.400 0.031 0.000 0.777 64 E CB 1.791 31.468 29.700 -0.039 0.000 1.249 64 E HN -0.084 nan 8.360 nan 0.000 0.449 65 P HA 0.187 nan 4.420 nan 0.000 0.272 65 P C -0.682 176.555 177.300 -0.105 0.000 1.230 65 P CA -0.220 62.840 63.100 -0.066 0.000 0.788 65 P CB 0.697 32.338 31.700 -0.097 0.000 0.949 66 L N 1.697 122.837 121.223 -0.140 0.000 2.371 66 L HA 0.491 4.831 4.340 -0.000 0.000 0.262 66 L C -2.508 174.173 176.870 -0.316 0.000 1.006 66 L CA -2.727 51.960 54.840 -0.256 0.000 0.818 66 L CB 2.496 44.413 42.059 -0.236 0.000 1.354 66 L HN 0.127 nan 8.230 nan 0.000 0.415 67 P HA 0.243 nan 4.420 nan 0.000 0.271 67 P C -1.052 176.078 177.300 -0.284 0.000 1.218 67 P CA -0.002 62.871 63.100 -0.378 0.000 0.780 67 P CB 0.557 32.005 31.700 -0.420 0.000 0.901 68 I N -1.192 119.281 120.570 -0.163 0.000 3.206 68 I HA 0.735 4.905 4.170 -0.000 0.000 0.313 68 I C -2.804 173.164 176.117 -0.249 0.000 1.103 68 I CA -3.498 57.686 61.300 -0.193 0.000 0.985 68 I CB 1.650 39.585 38.000 -0.109 0.000 1.240 68 I HN 0.051 nan 8.210 nan 0.000 0.464 69 P HA 0.177 nan 4.420 nan 0.000 0.271 69 P C -0.086 177.107 177.300 -0.178 0.000 1.244 69 P CA 0.777 63.696 63.100 -0.302 0.000 0.793 69 P CB 0.514 31.955 31.700 -0.431 0.000 0.984 70 A N 1.050 123.801 122.820 -0.115 0.000 2.872 70 A HA 0.007 4.327 4.320 -0.000 0.000 0.273 70 A C 1.364 178.913 177.584 -0.058 0.000 1.442 70 A CA 1.303 53.298 52.037 -0.070 0.000 0.801 70 A CB -2.462 16.504 19.000 -0.056 0.000 1.031 70 A HN 1.125 nan 8.150 nan 0.000 0.582 71 G N -2.806 105.956 108.800 -0.063 0.000 2.155 71 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 71 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 71 G C 0.109 174.972 174.900 -0.061 0.000 0.983 71 G CA 1.250 46.316 45.100 -0.056 0.000 0.676 71 G HN 1.342 nan 8.290 nan 0.000 0.528 72 Q N -0.095 119.666 119.800 -0.064 0.000 2.239 72 Q HA 0.764 5.104 4.340 -0.000 0.000 0.193 72 Q C 0.636 176.594 176.000 -0.069 0.000 1.004 72 Q CA 0.408 56.180 55.803 -0.052 0.000 1.040 72 Q CB 0.868 29.591 28.738 -0.024 0.000 1.149 72 Q HN 0.838 nan 8.270 nan 0.000 0.535 73 T N -3.674 110.850 114.554 -0.051 0.000 2.900 73 T HA 0.522 4.872 4.350 -0.000 0.000 0.303 73 T C -0.754 173.936 174.700 -0.017 0.000 1.142 73 T CA -0.860 61.199 62.100 -0.070 0.000 1.007 73 T CB 1.378 70.187 68.868 -0.099 0.000 1.156 73 T HN 0.314 nan 8.240 nan 0.000 0.490 74 V N 2.440 122.348 119.914 -0.010 0.000 2.498 74 V HA 0.520 4.640 4.120 -0.000 0.000 0.279 74 V C 0.418 176.535 176.094 0.039 0.000 1.048 74 V CA -0.168 62.166 62.300 0.058 0.000 0.967 74 V CB 1.003 32.862 31.823 0.059 0.000 0.988 74 V HN 1.165 nan 8.190 nan 0.000 0.473 75 S N 5.231 120.988 115.700 0.095 0.000 2.576 75 S HA 0.485 4.955 4.470 -0.000 0.000 0.272 75 S C 0.420 175.076 174.600 0.092 0.000 1.352 75 S CA -0.003 58.211 58.200 0.023 0.000 1.021 75 S CB 0.964 64.180 63.200 0.027 0.000 0.887 75 S HN 1.385 nan 8.310 nan 0.000 0.542 76 A N 2.709 125.527 122.820 -0.002 0.000 2.511 76 A HA 0.297 4.617 4.320 -0.000 0.000 0.242 76 A C -1.331 176.375 177.584 0.205 0.000 1.069 76 A CA -1.092 50.991 52.037 0.077 0.000 0.763 76 A CB -0.494 18.527 19.000 0.035 0.000 1.001 76 A HN 0.558 nan 8.150 nan 0.000 0.498 77 P HA -0.261 nan 4.420 nan 0.000 0.216 77 P C 1.295 178.887 177.300 0.488 0.000 1.154 77 P CA 2.075 65.570 63.100 0.658 0.000 0.865 77 P CB -0.208 31.897 31.700 0.675 0.000 0.789 78 H N -1.400 117.822 119.070 0.252 0.000 2.423 78 H HA -0.037 4.518 4.556 -0.000 0.000 0.297 78 H C 1.824 177.241 175.328 0.148 0.000 1.075 78 H CA 1.456 57.593 56.048 0.149 0.000 1.342 78 H CB -1.053 28.755 29.762 0.077 0.000 1.395 78 H HN 0.060 nan 8.280 nan 0.000 0.530 79 M N 1.503 120.819 119.600 -0.472 0.000 2.132 79 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 79 M C 2.191 178.502 176.300 0.019 0.000 1.065 79 M CA 0.956 56.105 55.300 -0.251 0.000 1.122 79 M CB -0.619 31.788 32.600 -0.322 0.000 1.365 79 M HN 0.108 nan 8.290 nan 0.000 0.411 80 V N 0.495 120.474 119.914 0.108 0.000 2.343 80 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 80 V C 2.580 178.775 176.094 0.168 0.000 1.051 80 V CA 1.799 64.172 62.300 0.123 0.000 1.036 80 V CB -1.747 30.105 31.823 0.048 0.000 0.654 80 V HN 0.619 nan 8.190 nan 0.000 0.451 81 A N -0.125 122.852 122.820 0.262 0.000 1.902 81 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 81 A C 2.195 179.786 177.584 0.011 0.000 1.181 81 A CA 1.952 54.027 52.037 0.064 0.000 0.623 81 A CB -0.563 18.330 19.000 -0.179 0.000 0.818 81 A HN 0.493 nan 8.150 nan 0.000 0.443 82 I N -0.813 119.775 120.570 0.031 0.000 2.163 82 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 82 I C 2.727 178.826 176.117 -0.031 0.000 1.085 82 I CA 1.808 63.111 61.300 0.006 0.000 1.347 82 I CB -0.252 37.772 38.000 0.039 0.000 1.044 82 I HN 0.357 nan 8.210 nan 0.000 0.408 83 M N -0.300 119.295 119.600 -0.008 0.000 2.175 83 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 83 M C 2.244 178.524 176.300 -0.034 0.000 1.063 83 M CA 1.583 56.862 55.300 -0.035 0.000 1.119 83 M CB -0.227 32.375 32.600 0.003 0.000 1.377 83 M HN 0.224 nan 8.290 nan 0.000 0.415 84 L N -0.347 120.871 121.223 -0.007 0.000 2.093 84 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 84 L C 2.544 179.405 176.870 -0.015 0.000 1.085 84 L CA 0.947 55.784 54.840 -0.005 0.000 0.755 84 L CB -0.681 41.397 42.059 0.032 0.000 0.904 84 L HN 0.285 nan 8.230 nan 0.000 0.435 85 E N 0.347 120.532 120.200 -0.026 0.000 2.072 85 E HA -0.155 4.194 4.350 -0.000 0.000 0.191 85 E C 2.284 178.866 176.600 -0.031 0.000 0.985 85 E CA 1.128 57.511 56.400 -0.029 0.000 0.801 85 E CB -0.131 29.547 29.700 -0.035 0.000 0.750 85 E HN 0.527 nan 8.360 nan 0.000 0.452 86 I N 1.267 121.800 120.570 -0.060 0.000 2.361 86 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 86 I C 2.407 178.503 176.117 -0.035 0.000 1.133 86 I CA 1.014 62.272 61.300 -0.071 0.000 1.413 86 I CB -0.282 37.609 38.000 -0.182 0.000 1.073 86 I HN -0.016 nan 8.210 nan 0.000 0.424 87 A N 0.282 123.082 122.820 -0.032 0.000 2.067 87 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 87 A C 1.238 178.822 177.584 -0.001 0.000 1.158 87 A CA 1.064 53.093 52.037 -0.014 0.000 0.661 87 A CB -0.514 18.476 19.000 -0.017 0.000 0.801 87 A HN 0.594 nan 8.150 nan 0.000 0.452 88 N N -1.126 117.574 118.700 -0.001 0.000 2.714 88 N HA -0.136 4.603 4.740 -0.000 0.000 0.253 88 N C -0.633 174.884 175.510 0.011 0.000 1.024 88 N CA 0.531 53.584 53.050 0.006 0.000 0.726 88 N CB -1.896 36.597 38.487 0.010 0.000 0.908 88 N HN 0.492 nan 8.380 nan 0.000 0.542 89 L N 0.192 121.421 121.223 0.010 0.000 2.426 89 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 89 L C 0.960 177.841 176.870 0.018 0.000 1.169 89 L CA 0.073 54.922 54.840 0.015 0.000 0.836 89 L CB 0.614 42.681 42.059 0.013 0.000 1.112 89 L HN 0.076 nan 8.230 nan 0.000 0.465 90 K N 2.356 122.769 120.400 0.022 0.000 2.395 90 K HA 0.505 4.825 4.320 -0.000 0.000 0.247 90 K C -2.563 174.052 176.600 0.024 0.000 0.973 90 K CA -2.231 54.069 56.287 0.021 0.000 0.828 90 K CB 1.646 34.158 32.500 0.021 0.000 1.272 90 K HN 0.114 nan 8.250 nan 0.000 0.439 91 P HA -0.021 nan 4.420 nan 0.000 0.264 91 P C 0.703 178.020 177.300 0.027 0.000 1.183 91 P CA 1.132 64.246 63.100 0.023 0.000 0.763 91 P CB 0.302 32.014 31.700 0.020 0.000 0.807 92 G N 1.768 110.587 108.800 0.032 0.000 2.199 92 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.254 92 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.254 92 G C 0.330 175.260 174.900 0.050 0.000 0.982 92 G CA -0.130 44.993 45.100 0.039 0.000 0.632 92 G HN 0.456 nan 8.290 nan 0.000 0.529 93 M N 0.405 120.035 119.600 0.050 0.000 2.250 93 M HA 0.196 4.676 4.480 -0.000 0.000 0.325 93 M C 0.578 176.939 176.300 0.101 0.000 1.084 93 M CA 0.175 55.516 55.300 0.067 0.000 1.161 93 M CB 0.299 32.935 32.600 0.060 0.000 1.481 93 M HN 0.219 nan 8.290 nan 0.000 0.449 94 N N 2.983 121.768 118.700 0.142 0.000 2.501 94 N HA 0.356 5.096 4.740 -0.000 0.000 0.245 94 N C -1.707 174.023 175.510 0.366 0.000 0.974 94 N CA -0.267 52.931 53.050 0.246 0.000 0.941 94 N CB 0.502 39.104 38.487 0.192 0.000 1.122 94 N HN 0.372 nan 8.380 nan 0.000 0.507 95 I N 2.893 123.650 120.570 0.312 0.000 2.441 95 I HA 0.405 4.574 4.170 -0.000 0.000 0.295 95 I C -0.500 175.671 176.117 0.089 0.000 0.994 95 I CA -1.069 60.341 61.300 0.184 0.000 1.144 95 I CB 1.222 39.256 38.000 0.057 0.000 1.314 95 I HN 0.395 nan 8.210 nan 0.000 0.445 96 L N 5.717 126.799 121.223 -0.235 0.000 2.313 96 L HA 0.461 4.800 4.340 -0.000 0.000 0.283 96 L C -0.054 176.686 176.870 -0.216 0.000 1.013 96 L CA -0.058 54.535 54.840 -0.411 0.000 0.816 96 L CB 1.244 42.699 42.059 -1.007 0.000 1.236 96 L HN 0.679 nan 8.230 nan 0.000 0.419 97 E N 3.976 124.091 120.200 -0.140 0.000 2.175 97 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 97 E C -1.567 174.974 176.600 -0.098 0.000 0.969 97 E CA -0.739 55.597 56.400 -0.107 0.000 0.796 97 E CB 1.559 31.207 29.700 -0.087 0.000 1.104 97 E HN 0.518 nan 8.360 nan 0.000 0.395 98 V N 3.773 123.638 119.914 -0.081 0.000 2.370 98 V HA 0.561 4.680 4.120 -0.000 0.000 0.279 98 V C 0.405 176.484 176.094 -0.026 0.000 1.029 98 V CA 0.289 62.556 62.300 -0.054 0.000 0.870 98 V CB 0.992 32.784 31.823 -0.052 0.000 0.984 98 V HN 0.953 nan 8.190 nan 0.000 0.451 99 G N 3.518 112.313 108.800 -0.009 0.000 3.026 99 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.252 99 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.252 99 G C 0.286 175.201 174.900 0.025 0.000 1.070 99 G CA -0.087 45.026 45.100 0.021 0.000 1.183 99 G HN 0.708 nan 8.290 nan 0.000 0.571 100 T N 0.276 114.839 114.554 0.015 0.000 2.746 100 T HA 0.258 4.608 4.350 -0.000 0.000 0.267 100 T C 2.666 177.400 174.700 0.056 0.000 1.039 100 T CA 2.293 64.401 62.100 0.014 0.000 1.142 100 T CB -0.541 68.327 68.868 0.000 0.000 0.866 100 T HN 2.359 nan 8.240 nan 0.000 0.444 101 G N 1.261 110.110 108.800 0.080 0.000 2.602 101 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.310 101 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.310 101 G C 1.363 176.391 174.900 0.213 0.000 1.183 101 G CA 1.560 46.735 45.100 0.126 0.000 0.979 101 G HN 0.956 nan 8.290 nan 0.000 0.545 102 S N 0.955 116.793 115.700 0.230 0.000 2.527 102 S HA 0.377 4.847 4.470 -0.000 0.000 0.222 102 S C 2.444 177.060 174.600 0.027 0.000 0.985 102 S CA 1.478 59.819 58.200 0.235 0.000 0.921 102 S CB 0.188 63.531 63.200 0.238 0.000 0.772 102 S HN 2.844 nan 8.310 nan 0.000 0.529 103 G N 0.157 108.978 108.800 0.035 0.000 2.179 103 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 103 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 103 G C 0.455 175.337 174.900 -0.029 0.000 0.977 103 G CA 0.389 45.463 45.100 -0.044 0.000 0.641 103 G HN 0.551 nan 8.290 nan 0.000 0.533 104 W N 1.635 122.837 121.300 -0.164 0.000 2.354 104 W HA -0.070 4.590 4.660 -0.000 0.000 0.315 104 W C 2.074 178.489 176.519 -0.173 0.000 1.206 104 W CA 2.180 59.405 57.345 -0.200 0.000 1.290 104 W CB -0.623 28.732 29.460 -0.176 0.000 1.152 104 W HN 0.276 nan 8.180 nan 0.000 0.489 105 N N 0.344 118.901 118.700 -0.239 0.000 2.120 105 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 105 N C 1.777 177.122 175.510 -0.275 0.000 1.024 105 N CA 2.592 55.417 53.050 -0.375 0.000 0.852 105 N CB -0.860 37.520 38.487 -0.179 0.000 1.003 105 N HN 0.157 nan 8.380 nan 0.000 0.424 106 A N 0.234 122.939 122.820 -0.191 0.000 1.933 106 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 106 A C 2.356 179.801 177.584 -0.231 0.000 1.175 106 A CA 1.881 53.806 52.037 -0.186 0.000 0.628 106 A CB -1.197 17.704 19.000 -0.165 0.000 0.814 106 A HN 0.432 nan 8.150 nan 0.000 0.444 107 A N -0.050 122.592 122.820 -0.296 0.000 1.883 107 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 107 A C 2.174 179.609 177.584 -0.247 0.000 1.186 107 A CA 1.592 53.380 52.037 -0.416 0.000 0.624 107 A CB -0.681 17.898 19.000 -0.702 0.000 0.822 107 A HN 0.484 nan 8.150 nan 0.000 0.444 108 L N -0.650 120.423 121.223 -0.250 0.000 2.042 108 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 108 L C 2.514 179.350 176.870 -0.057 0.000 1.076 108 L CA 1.429 56.199 54.840 -0.117 0.000 0.749 108 L CB -0.602 41.248 42.059 -0.348 0.000 0.893 108 L HN 0.379 nan 8.230 nan 0.000 0.432 109 I N -0.172 120.330 120.570 -0.113 0.000 2.208 109 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 109 I C 2.831 178.920 176.117 -0.046 0.000 1.097 109 I CA 1.707 62.966 61.300 -0.069 0.000 1.363 109 I CB -0.396 37.551 38.000 -0.089 0.000 1.051 109 I HN 0.374 nan 8.210 nan 0.000 0.413 110 S N 0.287 115.942 115.700 -0.073 0.000 2.399 110 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 110 S C 1.907 176.514 174.600 0.011 0.000 1.022 110 S CA 1.423 59.586 58.200 -0.061 0.000 0.983 110 S CB -0.312 62.813 63.200 -0.125 0.000 0.803 110 S HN 0.422 nan 8.310 nan 0.000 0.480 111 E N 1.632 121.879 120.200 0.077 0.000 2.150 111 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 111 E C 1.672 178.307 176.600 0.057 0.000 0.985 111 E CA 1.335 57.803 56.400 0.113 0.000 0.814 111 E CB -0.532 29.281 29.700 0.187 0.000 0.752 111 E HN 0.747 nan 8.360 nan 0.000 0.466 112 I N -0.240 120.355 120.570 0.042 0.000 2.333 112 I HA -0.139 4.030 4.170 -0.000 0.000 0.246 112 I C 2.135 178.265 176.117 0.023 0.000 1.106 112 I CA 0.989 62.309 61.300 0.032 0.000 1.411 112 I CB -0.059 37.959 38.000 0.030 0.000 1.082 112 I HN 0.103 nan 8.210 nan 0.000 0.420 113 V N -2.730 117.193 119.914 0.015 0.000 3.406 113 V HA 0.121 4.241 4.120 -0.000 0.000 0.263 113 V C 0.965 177.068 176.094 0.015 0.000 1.172 113 V CA -0.083 62.226 62.300 0.016 0.000 1.140 113 V CB -0.461 31.371 31.823 0.016 0.000 0.784 113 V HN 0.388 nan 8.190 nan 0.000 0.467 114 K N 0.397 120.804 120.400 0.012 0.000 3.160 114 K HA -0.177 4.142 4.320 -0.000 0.000 0.280 114 K C 0.214 176.821 176.600 0.011 0.000 1.154 114 K CA 1.350 57.645 56.287 0.013 0.000 0.822 114 K CB -2.695 29.816 32.500 0.018 0.000 1.239 114 K HN 0.783 nan 8.250 nan 0.000 0.489 115 T N -0.834 113.720 114.554 -0.001 0.000 2.665 115 T HA 0.194 4.543 4.350 -0.000 0.000 0.303 115 T C -1.604 173.073 174.700 -0.039 0.000 1.334 115 T CA -0.683 61.422 62.100 0.007 0.000 1.011 115 T CB 1.305 70.195 68.868 0.036 0.000 1.573 115 T HN 0.099 nan 8.240 nan 0.000 0.492 116 D N 1.642 122.031 120.400 -0.018 0.000 2.493 116 D HA 0.280 4.920 4.640 -0.000 0.000 0.240 116 D C -0.346 175.775 176.300 -0.299 0.000 1.142 116 D CA 0.514 54.441 54.000 -0.123 0.000 0.872 116 D CB 0.896 41.729 40.800 0.055 0.000 1.173 116 D HN 0.219 nan 8.370 nan 0.000 0.467 117 V N 3.465 123.084 119.914 -0.491 0.000 2.495 117 V HA 0.233 4.353 4.120 -0.000 0.000 0.298 117 V C -0.716 175.020 176.094 -0.596 0.000 1.031 117 V CA -0.806 61.250 62.300 -0.407 0.000 0.871 117 V CB 1.241 32.914 31.823 -0.251 0.000 0.988 117 V HN 0.342 nan 8.190 nan 0.000 0.432 118 Y N 1.932 122.265 120.300 0.056 0.000 2.360 118 Y HA 0.671 5.221 4.550 0.000 0.000 0.337 118 Y C 0.521 176.348 175.900 -0.123 0.000 1.039 118 Y CA -0.474 57.625 58.100 -0.002 0.000 1.109 118 Y CB 2.087 40.607 38.460 0.100 0.000 1.201 118 Y HN 0.580 nan 8.280 nan 0.000 0.458 119 T N 4.641 119.163 114.554 -0.053 0.000 2.952 119 T HA 0.639 4.989 4.350 -0.000 0.000 0.305 119 T C -1.541 173.088 174.700 -0.119 0.000 1.064 119 T CA -0.556 61.489 62.100 -0.093 0.000 1.008 119 T CB 0.749 69.561 68.868 -0.093 0.000 1.078 119 T HN 0.623 nan 8.240 nan 0.000 0.459 120 I N 3.371 123.878 120.570 -0.104 0.000 2.530 120 I HA 0.818 4.988 4.170 -0.000 0.000 0.297 120 I C -1.145 174.949 176.117 -0.038 0.000 1.011 120 I CA -0.532 60.711 61.300 -0.094 0.000 1.107 120 I CB 1.700 39.642 38.000 -0.097 0.000 1.285 120 I HN 0.671 nan 8.210 nan 0.000 0.436 121 E N 5.586 125.774 120.200 -0.020 0.000 2.292 121 E HA 0.378 4.728 4.350 -0.000 0.000 0.272 121 E C -0.279 176.332 176.600 0.018 0.000 0.881 121 E CA -0.720 55.685 56.400 0.009 0.000 0.754 121 E CB 1.442 31.153 29.700 0.017 0.000 1.201 121 E HN 0.610 nan 8.360 nan 0.000 0.425 122 R N 3.952 124.470 120.500 0.030 0.000 2.246 122 R HA 0.333 4.673 4.340 -0.000 0.000 0.199 122 R C 0.200 176.519 176.300 0.032 0.000 0.984 122 R CA 0.255 56.376 56.100 0.035 0.000 1.015 122 R CB -0.026 30.301 30.300 0.044 0.000 0.930 122 R HN 0.396 nan 8.270 nan 0.000 0.475 123 I N 2.913 123.502 120.570 0.030 0.000 2.304 123 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 123 I C -1.780 174.355 176.117 0.029 0.000 1.018 123 I CA -2.874 58.441 61.300 0.026 0.000 1.260 123 I CB 1.888 39.899 38.000 0.018 0.000 1.390 123 I HN -0.148 nan 8.210 nan 0.000 0.475 124 P HA -0.231 nan 4.420 nan 0.000 0.216 124 P C 1.423 178.745 177.300 0.038 0.000 1.153 124 P CA 1.231 64.349 63.100 0.030 0.000 0.858 124 P CB 0.239 31.955 31.700 0.026 0.000 0.789 125 E N -0.417 119.801 120.200 0.030 0.000 2.118 125 E HA -0.174 4.175 4.350 -0.000 0.000 0.195 125 E C 1.793 178.434 176.600 0.069 0.000 0.992 125 E CA 0.937 57.358 56.400 0.035 0.000 0.804 125 E CB -0.477 29.224 29.700 0.001 0.000 0.741 125 E HN 0.188 nan 8.360 nan 0.000 0.458 126 L N -0.096 121.166 121.223 0.064 0.000 2.209 126 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 126 L C 2.413 179.364 176.870 0.136 0.000 1.094 126 L CA 0.135 55.049 54.840 0.123 0.000 0.790 126 L CB -0.041 42.067 42.059 0.081 0.000 0.932 126 L HN 0.073 nan 8.230 nan 0.000 0.447 127 V N -0.013 119.948 119.914 0.078 0.000 2.324 127 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 127 V C 2.537 178.669 176.094 0.063 0.000 1.060 127 V CA 1.727 64.060 62.300 0.055 0.000 1.042 127 V CB -0.403 31.440 31.823 0.034 0.000 0.650 127 V HN 0.452 nan 8.190 nan 0.000 0.450 128 E N -0.715 119.534 120.200 0.082 0.000 2.072 128 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 128 E C 2.013 178.682 176.600 0.114 0.000 0.982 128 E CA 1.160 57.607 56.400 0.079 0.000 0.803 128 E CB -0.419 29.327 29.700 0.077 0.000 0.755 128 E HN 0.619 nan 8.360 nan 0.000 0.453 129 F N 1.912 121.860 119.950 -0.004 0.000 2.102 129 F HA -0.177 4.349 4.527 -0.000 0.000 0.298 129 F C 2.274 178.066 175.800 -0.013 0.000 1.105 129 F CA 1.571 59.569 58.000 -0.004 0.000 1.239 129 F CB -0.445 38.557 39.000 0.002 0.000 0.991 129 F HN -0.020 nan 8.300 nan 0.000 0.474 130 A N 0.197 123.021 122.820 0.007 0.000 1.902 130 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 130 A C 2.272 179.770 177.584 -0.142 0.000 1.181 130 A CA 1.841 53.805 52.037 -0.121 0.000 0.623 130 A CB -0.714 18.279 19.000 -0.011 0.000 0.818 130 A HN 0.455 nan 8.150 nan 0.000 0.443 131 K N -0.886 119.471 120.400 -0.072 0.000 2.063 131 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 131 K C 2.298 178.841 176.600 -0.095 0.000 1.048 131 K CA 1.272 57.517 56.287 -0.070 0.000 0.928 131 K CB -0.165 32.319 32.500 -0.027 0.000 0.713 131 K HN 0.184 nan 8.250 nan 0.000 0.442 132 R N 1.036 121.476 120.500 -0.099 0.000 2.081 132 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 132 R C 1.818 178.017 176.300 -0.169 0.000 1.131 132 R CA 1.167 57.202 56.100 -0.108 0.000 0.960 132 R CB -0.976 29.273 30.300 -0.084 0.000 0.856 132 R HN 0.289 nan 8.270 nan 0.000 0.436 133 N N 0.864 119.394 118.700 -0.282 0.000 2.120 133 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 133 N C 1.985 177.367 175.510 -0.213 0.000 1.024 133 N CA 0.920 53.791 53.050 -0.299 0.000 0.852 133 N CB -0.274 37.950 38.487 -0.439 0.000 1.003 133 N HN 0.180 nan 8.380 nan 0.000 0.424 134 L N 1.248 122.350 121.223 -0.201 0.000 2.056 134 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 134 L C 2.152 178.938 176.870 -0.140 0.000 1.078 134 L CA 1.178 55.902 54.840 -0.193 0.000 0.749 134 L CB -0.340 41.608 42.059 -0.185 0.000 0.901 134 L HN 0.173 nan 8.230 nan 0.000 0.433 135 E N -0.252 119.884 120.200 -0.107 0.000 2.051 135 E HA -0.246 4.103 4.350 -0.000 0.000 0.192 135 E C 2.295 178.861 176.600 -0.056 0.000 0.991 135 E CA 0.894 57.252 56.400 -0.069 0.000 0.799 135 E CB -0.131 29.536 29.700 -0.055 0.000 0.748 135 E HN 0.293 nan 8.360 nan 0.000 0.449 136 R N 0.392 120.852 120.500 -0.067 0.000 2.127 136 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 136 R C 1.849 178.131 176.300 -0.030 0.000 1.134 136 R CA 1.147 57.219 56.100 -0.047 0.000 0.975 136 R CB -0.061 30.204 30.300 -0.059 0.000 0.865 136 R HN 0.109 nan 8.270 nan 0.000 0.447 137 A N -0.799 121.993 122.820 -0.046 0.000 2.251 137 A HA 0.219 4.539 4.320 -0.000 0.000 0.209 137 A C 1.266 178.882 177.584 0.053 0.000 1.187 137 A CA 0.733 52.773 52.037 0.004 0.000 0.823 137 A CB 0.078 19.046 19.000 -0.053 0.000 0.846 137 A HN 0.510 nan 8.150 nan 0.000 0.486 138 G N -1.490 107.314 108.800 0.007 0.000 2.176 138 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 138 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 138 G C 0.200 175.110 174.900 0.017 0.000 0.979 138 G CA 0.114 45.230 45.100 0.026 0.000 0.641 138 G HN 0.772 nan 8.290 nan 0.000 0.530 139 V N 1.180 121.067 119.914 -0.045 0.000 2.555 139 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 139 V C 1.230 177.270 176.094 -0.090 0.000 1.044 139 V CA 0.410 62.656 62.300 -0.091 0.000 1.026 139 V CB 1.555 33.236 31.823 -0.236 0.000 0.981 139 V HN 0.235 nan 8.190 nan 0.000 0.480 140 K N 2.752 123.104 120.400 -0.080 0.000 2.436 140 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 140 K C 1.149 177.656 176.600 -0.154 0.000 1.174 140 K CA 0.368 56.612 56.287 -0.071 0.000 0.951 140 K CB 0.250 32.741 32.500 -0.015 0.000 1.040 140 K HN 0.584 nan 8.250 nan 0.000 0.536 141 N N 0.932 119.506 118.700 -0.210 0.000 2.398 141 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 141 N C -0.352 174.720 175.510 -0.730 0.000 1.122 141 N CA -0.136 52.703 53.050 -0.352 0.000 0.866 141 N CB 0.704 39.082 38.487 -0.182 0.000 0.970 141 N HN -0.179 nan 8.380 nan 0.000 0.462 142 V N 2.323 121.881 119.914 -0.592 0.000 2.461 142 V HA 0.084 4.204 4.120 -0.000 0.000 0.275 142 V C -0.345 175.369 176.094 -0.633 0.000 1.047 142 V CA -0.311 61.647 62.300 -0.569 0.000 0.955 142 V CB 0.792 32.414 31.823 -0.334 0.000 0.988 142 V HN 0.264 nan 8.190 nan 0.000 0.471 143 H N 3.815 122.769 119.070 -0.193 0.000 2.685 143 H HA 0.422 4.978 4.556 0.000 0.000 0.307 143 H C -0.530 174.745 175.328 -0.089 0.000 1.017 143 H CA -0.513 55.473 56.048 -0.102 0.000 1.237 143 H CB 1.628 31.365 29.762 -0.042 0.000 1.409 143 H HN 0.379 nan 8.280 nan 0.000 0.488 144 V N 5.755 125.678 119.914 0.015 0.000 2.465 144 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 144 V C 0.625 176.697 176.094 -0.037 0.000 1.045 144 V CA -0.431 61.850 62.300 -0.032 0.000 0.938 144 V CB 0.999 32.802 31.823 -0.033 0.000 0.986 144 V HN 0.525 nan 8.190 nan 0.000 0.467 145 I N 5.019 125.529 120.570 -0.099 0.000 2.465 145 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 145 I C -0.505 175.572 176.117 -0.066 0.000 1.014 145 I CA -0.703 60.522 61.300 -0.125 0.000 1.093 145 I CB 1.909 39.694 38.000 -0.358 0.000 1.267 145 I HN 0.449 nan 8.210 nan 0.000 0.431 146 L N 6.402 127.614 121.223 -0.018 0.000 2.313 146 L HA 0.821 5.161 4.340 -0.000 0.000 0.282 146 L C 0.272 177.155 176.870 0.022 0.000 1.092 146 L CA 0.895 55.739 54.840 0.007 0.000 0.831 146 L CB 0.062 42.134 42.059 0.022 0.000 1.159 146 L HN 0.794 nan 8.230 nan 0.000 0.442 147 G N 3.341 112.157 108.800 0.027 0.000 2.317 147 G HA2 0.142 4.102 3.960 -0.000 0.000 0.293 147 G HA3 0.142 4.102 3.960 -0.000 0.000 0.293 147 G C -1.873 173.059 174.900 0.054 0.000 1.287 147 G CA -0.633 44.498 45.100 0.051 0.000 0.850 147 G HN 0.524 nan 8.290 nan 0.000 0.515 148 D N 0.162 120.606 120.400 0.073 0.000 2.441 148 D HA 0.466 5.106 4.640 -0.000 0.000 0.221 148 D C 1.462 177.812 176.300 0.084 0.000 1.156 148 D CA 0.353 54.400 54.000 0.078 0.000 0.896 148 D CB 0.665 41.518 40.800 0.089 0.000 1.028 148 D HN 0.653 nan 8.370 nan 0.000 0.509 149 G N 1.964 110.800 108.800 0.060 0.000 2.679 149 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.212 149 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.212 149 G C 1.407 176.331 174.900 0.040 0.000 1.137 149 G CA 0.676 45.803 45.100 0.045 0.000 0.787 149 G HN 0.513 nan 8.290 nan 0.000 0.534 150 S N 0.250 115.989 115.700 0.066 0.000 2.507 150 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 150 S C 1.754 176.390 174.600 0.061 0.000 0.988 150 S CA 0.820 59.065 58.200 0.076 0.000 0.944 150 S CB -0.093 63.187 63.200 0.132 0.000 0.762 150 S HN 0.423 nan 8.310 nan 0.000 0.526 151 K N 1.255 121.703 120.400 0.079 0.000 2.404 151 K HA 0.336 4.656 4.320 -0.000 0.000 0.194 151 K C 1.421 178.023 176.600 0.004 0.000 1.023 151 K CA 0.216 56.515 56.287 0.021 0.000 1.094 151 K CB -0.082 32.486 32.500 0.114 0.000 0.841 151 K HN 0.489 nan 8.250 nan 0.000 0.523 152 G N 2.239 111.055 108.800 0.027 0.000 2.566 152 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.280 152 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.280 152 G C -0.584 174.443 174.900 0.210 0.000 1.225 152 G CA 0.078 45.221 45.100 0.073 0.000 0.966 152 G HN 0.305 nan 8.290 nan 0.000 0.560 153 F N 1.793 121.778 119.950 0.059 0.000 3.167 153 F HA 0.573 5.099 4.527 -0.000 0.000 0.389 153 F C -1.965 173.900 175.800 0.109 0.000 1.233 153 F CA -1.692 56.352 58.000 0.073 0.000 1.238 153 F CB 1.594 40.631 39.000 0.063 0.000 1.971 153 F HN 0.146 nan 8.300 nan 0.000 0.651 154 P HA -0.097 nan 4.420 nan 0.000 0.216 154 P C -1.463 175.564 177.300 -0.456 0.000 1.150 154 P CA 1.572 64.517 63.100 -0.258 0.000 0.843 154 P CB -0.481 31.106 31.700 -0.189 0.000 0.787 155 P HA -0.135 nan 4.420 nan 0.000 0.219 155 P C 1.004 177.980 177.300 -0.541 0.000 1.146 155 P CA 1.653 64.354 63.100 -0.665 0.000 0.808 155 P CB -0.207 30.978 31.700 -0.858 0.000 0.779 156 K N -1.874 118.182 120.400 -0.573 0.000 2.413 156 K HA 0.345 4.665 4.320 -0.000 0.000 0.204 156 K C 0.586 176.830 176.600 -0.594 0.000 1.041 156 K CA -0.227 55.803 56.287 -0.427 0.000 1.082 156 K CB 0.643 32.822 32.500 -0.535 0.000 0.871 156 K HN 0.015 nan 8.250 nan 0.000 0.535 157 A N 3.389 125.852 122.820 -0.595 0.000 2.366 157 A HA 0.383 4.703 4.320 -0.000 0.000 0.249 157 A C -1.988 175.312 177.584 -0.474 0.000 1.084 157 A CA -0.705 50.875 52.037 -0.761 0.000 0.794 157 A CB -0.319 18.506 19.000 -0.293 0.000 1.034 157 A HN -0.013 nan 8.150 nan 0.000 0.491 158 P HA 0.449 nan 4.420 nan 0.000 0.281 158 P C -1.442 175.560 177.300 -0.496 0.000 1.264 158 P CA -0.084 62.786 63.100 -0.382 0.000 0.824 158 P CB 0.521 32.127 31.700 -0.155 0.000 1.092 159 Y N -0.759 119.551 120.300 0.017 0.000 2.446 159 Y HA 0.188 4.737 4.550 -0.000 0.000 0.338 159 Y C 1.765 177.681 175.900 0.028 0.000 1.055 159 Y CA -0.339 57.785 58.100 0.041 0.000 1.101 159 Y CB 1.284 39.777 38.460 0.054 0.000 1.221 159 Y HN 0.308 nan 8.280 nan 0.000 0.460 160 D N 0.797 121.310 120.400 0.188 0.000 2.123 160 D HA -0.021 4.618 4.640 -0.000 0.000 0.200 160 D C -0.267 176.095 176.300 0.103 0.000 0.976 160 D CA 1.545 55.613 54.000 0.114 0.000 0.831 160 D CB 0.414 41.267 40.800 0.089 0.000 0.974 160 D HN 0.129 nan 8.370 nan 0.000 0.469 161 V N 1.153 121.139 119.914 0.120 0.000 2.888 161 V HA 0.376 4.495 4.120 -0.000 0.000 0.309 161 V C -0.405 175.712 176.094 0.039 0.000 1.114 161 V CA -0.738 61.600 62.300 0.063 0.000 0.940 161 V CB 2.874 34.716 31.823 0.031 0.000 1.021 161 V HN -0.084 nan 8.190 nan 0.000 0.426 162 I N 4.750 125.317 120.570 -0.005 0.000 2.389 162 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 162 I C -0.848 175.226 176.117 -0.071 0.000 0.999 162 I CA -0.399 60.855 61.300 -0.077 0.000 1.129 162 I CB 1.829 39.782 38.000 -0.079 0.000 1.288 162 I HN 0.425 nan 8.210 nan 0.000 0.444 163 I N 6.958 127.476 120.570 -0.087 0.000 2.355 163 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 163 I C -0.530 175.531 176.117 -0.093 0.000 0.999 163 I CA -0.787 60.464 61.300 -0.082 0.000 1.163 163 I CB 1.738 39.698 38.000 -0.068 0.000 1.316 163 I HN 0.182 nan 8.210 nan 0.000 0.454 164 V N 4.816 124.661 119.914 -0.116 0.000 2.398 164 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 164 V C 0.823 176.804 176.094 -0.189 0.000 1.026 164 V CA -0.359 61.865 62.300 -0.126 0.000 0.868 164 V CB 1.604 33.351 31.823 -0.126 0.000 0.982 164 V HN 0.867 nan 8.190 nan 0.000 0.443 165 T N 0.474 114.966 114.554 -0.104 0.000 3.266 165 T HA 0.697 5.047 4.350 -0.000 0.000 0.278 165 T C -0.036 174.727 174.700 0.106 0.000 1.010 165 T CA 0.251 62.340 62.100 -0.019 0.000 0.909 165 T CB 0.344 69.293 68.868 0.135 0.000 1.122 165 T HN 0.912 nan 8.240 nan 0.000 0.536 166 A N 0.031 122.830 122.820 -0.036 0.000 2.515 166 A HA 0.872 5.192 4.320 -0.000 0.000 0.298 166 A C 0.142 177.721 177.584 -0.008 0.000 1.059 166 A CA -0.676 51.403 52.037 0.069 0.000 0.698 166 A CB 1.255 20.308 19.000 0.089 0.000 1.289 166 A HN 0.527 nan 8.150 nan 0.000 0.404 167 G N 0.251 109.117 108.800 0.110 0.000 2.372 167 G HA2 0.660 4.619 3.960 -0.000 0.000 0.283 167 G HA3 0.660 4.619 3.960 -0.000 0.000 0.283 167 G C 0.034 175.075 174.900 0.234 0.000 1.177 167 G CA 0.443 45.616 45.100 0.123 0.000 0.842 167 G HN 1.505 nan 8.290 nan 0.000 0.503 168 A N 3.689 126.555 122.820 0.077 0.000 2.311 168 A HA 0.858 5.178 4.320 -0.000 0.000 0.334 168 A C -1.386 176.032 177.584 -0.277 0.000 1.139 168 A CA -1.597 50.359 52.037 -0.136 0.000 0.830 168 A CB 1.954 20.863 19.000 -0.151 0.000 1.234 168 A HN 0.455 nan 8.150 nan 0.000 0.483 169 P HA 0.035 nan 4.420 nan 0.000 0.231 169 P C -0.132 176.954 177.300 -0.357 0.000 1.168 169 P CA 1.011 63.639 63.100 -0.787 0.000 0.779 169 P CB 0.048 30.835 31.700 -1.522 0.000 0.844 170 K N -1.342 118.890 120.400 -0.281 0.000 2.571 170 K HA 0.430 4.750 4.320 -0.000 0.000 0.289 170 K C -0.961 175.572 176.600 -0.111 0.000 1.028 170 K CA -1.096 55.099 56.287 -0.154 0.000 0.895 170 K CB 0.525 32.942 32.500 -0.140 0.000 1.534 170 K HN -0.269 nan 8.250 nan 0.000 0.421 171 I N 2.203 122.732 120.570 -0.069 0.000 2.436 171 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 171 I C -2.081 174.007 176.117 -0.047 0.000 1.083 171 I CA -1.939 59.329 61.300 -0.054 0.000 1.372 171 I CB 0.382 38.359 38.000 -0.038 0.000 1.408 171 I HN 0.340 nan 8.210 nan 0.000 0.516 172 P HA -0.007 nan 4.420 nan 0.000 0.266 172 P C 0.512 177.751 177.300 -0.102 0.000 1.215 172 P CA -0.001 63.075 63.100 -0.040 0.000 0.763 172 P CB 0.757 32.431 31.700 -0.043 0.000 0.806 173 E N 6.632 126.765 120.200 -0.112 0.000 2.085 173 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 173 E C -0.853 175.618 176.600 -0.214 0.000 0.994 173 E CA 2.125 58.443 56.400 -0.136 0.000 0.801 173 E CB -1.719 27.929 29.700 -0.086 0.000 0.743 173 E HN 0.378 nan 8.360 nan 0.000 0.453 174 P HA -0.121 nan 4.420 nan 0.000 0.218 174 P C 1.033 178.247 177.300 -0.143 0.000 1.148 174 P CA 1.157 64.078 63.100 -0.298 0.000 0.822 174 P CB -0.029 31.410 31.700 -0.435 0.000 0.784 175 L N -1.738 119.410 121.223 -0.124 0.000 2.240 175 L HA -0.072 4.267 4.340 -0.000 0.000 0.211 175 L C 2.099 178.952 176.870 -0.027 0.000 1.106 175 L CA 0.758 55.567 54.840 -0.053 0.000 0.793 175 L CB -0.645 41.380 42.059 -0.058 0.000 0.927 175 L HN -0.034 nan 8.230 nan 0.000 0.446 176 I N 0.162 120.705 120.570 -0.045 0.000 2.286 176 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 176 I C 2.330 178.434 176.117 -0.021 0.000 1.104 176 I CA 1.400 62.684 61.300 -0.026 0.000 1.397 176 I CB -0.855 37.126 38.000 -0.032 0.000 1.072 176 I HN 0.319 nan 8.210 nan 0.000 0.417 177 E N 0.512 120.687 120.200 -0.041 0.000 2.153 177 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 177 E C 1.806 178.395 176.600 -0.019 0.000 0.988 177 E CA 0.872 57.249 56.400 -0.038 0.000 0.811 177 E CB -0.048 29.615 29.700 -0.062 0.000 0.746 177 E HN 0.565 nan 8.360 nan 0.000 0.466 178 Q N -0.030 119.777 119.800 0.011 0.000 2.403 178 Q HA 0.124 4.464 4.340 -0.000 0.000 0.203 178 Q C 0.006 176.072 176.000 0.110 0.000 0.932 178 Q CA -0.056 55.786 55.803 0.065 0.000 0.945 178 Q CB 0.390 29.230 28.738 0.171 0.000 1.045 178 Q HN 0.220 nan 8.270 nan 0.000 0.511 179 L N 1.457 122.722 121.223 0.070 0.000 2.350 179 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 179 L C 0.207 177.093 176.870 0.028 0.000 1.099 179 L CA -0.408 54.477 54.840 0.075 0.000 0.808 179 L CB 0.893 42.982 42.059 0.050 0.000 1.149 179 L HN -0.037 nan 8.230 nan 0.000 0.442 180 K N 2.603 123.020 120.400 0.027 0.000 2.380 180 K HA 0.247 4.567 4.320 -0.000 0.000 0.267 180 K C -0.322 176.283 176.600 0.008 0.000 0.990 180 K CA -0.216 56.074 56.287 0.004 0.000 0.946 180 K CB 0.658 33.162 32.500 0.006 0.000 0.937 180 K HN 0.398 nan 8.250 nan 0.000 0.491 181 I N 1.410 121.979 120.570 -0.000 0.000 2.588 181 I HA -0.053 4.117 4.170 -0.000 0.000 0.283 181 I C 1.372 177.493 176.117 0.007 0.000 1.119 181 I CA 1.064 62.365 61.300 0.002 0.000 1.419 181 I CB 0.577 38.575 38.000 -0.003 0.000 1.394 181 I HN 1.029 nan 8.210 nan 0.000 0.562 182 G N 3.972 112.778 108.800 0.010 0.000 2.234 182 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.235 182 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.235 182 G C 0.442 175.354 174.900 0.020 0.000 0.997 182 G CA -0.174 44.934 45.100 0.014 0.000 0.623 182 G HN 0.977 nan 8.290 nan 0.000 0.514 183 G N -0.179 108.636 108.800 0.025 0.000 2.557 183 G HA2 0.754 4.714 3.960 -0.000 0.000 0.302 183 G HA3 0.754 4.714 3.960 -0.000 0.000 0.302 183 G C -0.233 174.685 174.900 0.031 0.000 1.311 183 G CA 0.097 45.218 45.100 0.035 0.000 1.030 183 G HN 1.140 nan 8.290 nan 0.000 0.509 184 K N -1.569 118.851 120.400 0.033 0.000 2.502 184 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 184 K C -1.916 174.694 176.600 0.017 0.000 0.938 184 K CA -0.984 55.318 56.287 0.024 0.000 0.819 184 K CB 2.224 34.737 32.500 0.023 0.000 1.333 184 K HN 0.437 nan 8.250 nan 0.000 0.434 185 L N 3.239 124.466 121.223 0.007 0.000 2.313 185 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 185 L C -1.518 175.340 176.870 -0.021 0.000 1.013 185 L CA -0.542 54.291 54.840 -0.012 0.000 0.816 185 L CB 1.179 43.229 42.059 -0.015 0.000 1.236 185 L HN 0.743 nan 8.230 nan 0.000 0.419 186 I N 6.958 127.502 120.570 -0.043 0.000 2.355 186 I HA 0.518 4.688 4.170 -0.000 0.000 0.288 186 I C -0.591 175.467 176.117 -0.100 0.000 0.999 186 I CA -0.315 60.948 61.300 -0.061 0.000 1.163 186 I CB 1.506 39.463 38.000 -0.072 0.000 1.316 186 I HN 0.601 nan 8.210 nan 0.000 0.454 187 I N 8.407 128.914 120.570 -0.104 0.000 2.722 187 I HA 0.466 4.635 4.170 -0.000 0.000 0.292 187 I C -2.833 173.188 176.117 -0.161 0.000 1.267 187 I CA -2.017 59.192 61.300 -0.152 0.000 1.036 187 I CB 3.378 41.317 38.000 -0.102 0.000 1.281 187 I HN 0.229 nan 8.210 nan 0.000 0.423 188 P HA 0.338 nan 4.420 nan 0.000 0.287 188 P C -1.313 175.959 177.300 -0.046 0.000 1.281 188 P CA -0.262 62.737 63.100 -0.168 0.000 0.781 188 P CB 1.367 32.859 31.700 -0.346 0.000 0.903 189 V N 3.310 123.239 119.914 0.026 0.000 2.709 189 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 189 V C 0.412 176.575 176.094 0.114 0.000 1.062 189 V CA -0.246 62.080 62.300 0.043 0.000 0.901 189 V CB 1.929 33.754 31.823 0.004 0.000 1.003 189 V HN 0.857 nan 8.190 nan 0.000 0.425 190 G N 1.926 110.823 108.800 0.161 0.000 2.523 190 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 190 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 190 G C -0.101 174.979 174.900 0.299 0.000 1.450 190 G CA -0.014 45.224 45.100 0.230 0.000 0.790 190 G HN 0.462 nan 8.290 nan 0.000 0.496 191 S N -0.668 115.186 115.700 0.257 0.000 2.575 191 S HA 0.246 4.716 4.470 -0.000 0.000 0.215 191 S C -0.135 174.598 174.600 0.221 0.000 0.966 191 S CA 0.165 58.503 58.200 0.230 0.000 0.911 191 S CB -0.216 63.018 63.200 0.056 0.000 0.780 191 S HN 0.377 nan 8.310 nan 0.000 0.514 192 Y N 0.851 121.351 120.300 0.333 0.000 2.361 192 Y HA 0.323 4.873 4.550 -0.000 0.000 0.332 192 Y C 1.630 177.554 175.900 0.039 0.000 1.101 192 Y CA -0.768 57.467 58.100 0.225 0.000 1.137 192 Y CB 0.567 39.255 38.460 0.379 0.000 1.207 192 Y HN 0.164 nan 8.280 nan 0.000 0.463 193 H N 2.080 120.933 119.070 -0.361 0.000 2.422 193 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 193 H C 1.088 176.214 175.328 -0.337 0.000 1.098 193 H CA 1.910 57.522 56.048 -0.727 0.000 1.315 193 H CB 0.417 29.686 29.762 -0.822 0.000 1.382 193 H HN 0.590 nan 8.280 nan 0.000 0.523 194 L N -1.481 119.558 121.223 -0.306 0.000 2.858 194 L HA 0.149 4.489 4.340 -0.000 0.000 0.251 194 L C -0.643 175.612 176.870 -1.026 0.000 1.149 194 L CA -0.166 54.201 54.840 -0.788 0.000 0.955 194 L CB 0.592 41.960 42.059 -1.151 0.000 1.289 194 L HN 0.121 nan 8.230 nan 0.000 0.542 195 W N 0.102 121.490 121.300 0.146 0.000 2.587 195 W HA 0.645 5.305 4.660 -0.000 0.000 0.324 195 W C -0.487 176.163 176.519 0.219 0.000 1.008 195 W CA -0.505 56.907 57.345 0.111 0.000 1.265 195 W CB 1.107 30.517 29.460 -0.084 0.000 1.328 195 W HN -0.195 nan 8.180 nan 0.000 0.432 196 Q N 0.772 120.798 119.800 0.376 0.000 2.668 196 Q HA 0.541 4.881 4.340 -0.000 0.000 0.298 196 Q C -1.249 174.903 176.000 0.254 0.000 1.071 196 Q CA -1.304 54.679 55.803 0.300 0.000 0.789 196 Q CB 2.026 30.913 28.738 0.248 0.000 1.497 196 Q HN 0.348 nan 8.270 nan 0.000 0.460 197 E N 0.461 120.777 120.200 0.193 0.000 2.166 197 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 197 E C -1.654 175.027 176.600 0.134 0.000 0.941 197 E CA -0.732 55.764 56.400 0.160 0.000 0.784 197 E CB 0.979 30.753 29.700 0.125 0.000 1.115 197 E HN 0.460 nan 8.360 nan 0.000 0.399 198 L N 5.933 127.250 121.223 0.157 0.000 2.315 198 L HA 0.336 4.676 4.340 -0.000 0.000 0.283 198 L C -1.352 175.607 176.870 0.149 0.000 1.089 198 L CA 0.235 55.149 54.840 0.125 0.000 0.833 198 L CB 0.037 42.195 42.059 0.166 0.000 1.170 198 L HN 0.610 nan 8.230 nan 0.000 0.442 199 L N 5.013 126.287 121.223 0.086 0.000 2.317 199 L HA 0.495 4.835 4.340 -0.000 0.000 0.281 199 L C 0.015 176.951 176.870 0.109 0.000 1.024 199 L CA -0.521 54.382 54.840 0.104 0.000 0.810 199 L CB 1.696 43.782 42.059 0.044 0.000 1.240 199 L HN 0.605 nan 8.230 nan 0.000 0.427 200 E N 3.016 123.327 120.200 0.185 0.000 2.092 200 E HA 0.379 4.729 4.350 -0.000 0.000 0.271 200 E C -1.599 175.049 176.600 0.080 0.000 0.919 200 E CA -0.586 55.893 56.400 0.132 0.000 0.760 200 E CB 1.642 31.490 29.700 0.247 0.000 1.106 200 E HN 0.328 nan 8.360 nan 0.000 0.408 201 V N 6.174 126.113 119.914 0.041 0.000 2.311 201 V HA 0.366 4.486 4.120 -0.000 0.000 0.275 201 V C -0.002 176.105 176.094 0.022 0.000 1.022 201 V CA -0.622 61.692 62.300 0.024 0.000 0.830 201 V CB 0.973 32.801 31.823 0.008 0.000 1.012 201 V HN 0.633 nan 8.190 nan 0.000 0.452 202 R N 3.399 123.913 120.500 0.023 0.000 2.255 202 R HA 0.386 4.725 4.340 -0.000 0.000 0.326 202 R C -0.011 176.297 176.300 0.014 0.000 0.986 202 R CA -0.620 55.493 56.100 0.022 0.000 0.847 202 R CB 1.626 31.940 30.300 0.024 0.000 1.111 202 R HN 0.525 nan 8.270 nan 0.000 0.452 203 K N 3.307 123.715 120.400 0.014 0.000 2.150 203 K HA 0.057 4.377 4.320 -0.000 0.000 0.261 203 K C -0.260 176.345 176.600 0.009 0.000 1.127 203 K CA -0.135 56.157 56.287 0.009 0.000 0.989 203 K CB 0.319 32.824 32.500 0.008 0.000 1.475 203 K HN 0.623 nan 8.250 nan 0.000 0.391 204 T N 0.032 114.590 114.554 0.007 0.000 2.912 204 T HA 0.259 4.609 4.350 -0.000 0.000 0.280 204 T C 0.961 175.663 174.700 0.004 0.000 0.989 204 T CA -0.808 61.296 62.100 0.007 0.000 0.995 204 T CB 1.319 70.191 68.868 0.008 0.000 1.077 204 T HN 0.267 nan 8.240 nan 0.000 0.531 205 K N 0.402 120.804 120.400 0.003 0.000 2.281 205 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 205 K C 1.051 177.652 176.600 0.000 0.000 1.046 205 K CA 1.169 57.457 56.287 0.001 0.000 0.938 205 K CB -0.200 32.301 32.500 0.001 0.000 0.737 205 K HN 0.602 nan 8.250 nan 0.000 0.458 206 D N -0.291 120.110 120.400 0.001 0.000 2.368 206 D HA 0.213 4.852 4.640 -0.000 0.000 0.218 206 D C 0.559 176.859 176.300 0.000 0.000 1.112 206 D CA 0.523 54.523 54.000 0.001 0.000 0.834 206 D CB 0.459 41.260 40.800 0.001 0.000 0.953 206 D HN 0.211 nan 8.370 nan 0.000 0.505 207 G N 0.821 109.621 108.800 0.000 0.000 2.462 207 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.685 207 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.685 207 G C -0.754 174.147 174.900 0.001 0.000 1.295 207 G CA -1.042 44.057 45.100 -0.000 0.000 0.941 207 G HN 0.044 nan 8.290 nan 0.000 0.554 208 I N 1.190 121.760 120.570 0.000 0.000 2.533 208 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 208 I C 0.223 176.342 176.117 0.003 0.000 1.109 208 I CA 0.301 61.602 61.300 0.002 0.000 1.412 208 I CB 0.953 38.952 38.000 -0.001 0.000 1.396 208 I HN 0.314 nan 8.210 nan 0.000 0.543 209 K N 7.979 128.383 120.400 0.007 0.000 2.376 209 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 209 K C -0.724 175.883 176.600 0.012 0.000 0.939 209 K CA -0.576 55.715 56.287 0.008 0.000 0.809 209 K CB 2.584 35.089 32.500 0.009 0.000 1.121 209 K HN 0.433 nan 8.250 nan 0.000 0.425 210 I N 2.370 122.945 120.570 0.008 0.000 2.441 210 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 210 I C -0.077 176.038 176.117 -0.002 0.000 0.994 210 I CA -0.785 60.522 61.300 0.012 0.000 1.144 210 I CB 1.662 39.667 38.000 0.010 0.000 1.314 210 I HN 0.189 nan 8.210 nan 0.000 0.445 211 K N 5.264 125.665 120.400 0.002 0.000 2.274 211 K HA 0.431 4.750 4.320 -0.000 0.000 0.262 211 K C -0.921 175.617 176.600 -0.103 0.000 0.961 211 K CA -0.613 55.622 56.287 -0.086 0.000 0.833 211 K CB 1.568 33.988 32.500 -0.134 0.000 1.102 211 K HN 0.548 nan 8.250 nan 0.000 0.436 212 N N 1.867 120.488 118.700 -0.132 0.000 2.434 212 N HA 0.129 4.869 4.740 -0.000 0.000 0.272 212 N C -0.138 175.283 175.510 -0.148 0.000 1.040 212 N CA -0.434 52.584 53.050 -0.053 0.000 0.956 212 N CB 0.839 39.320 38.487 -0.010 0.000 1.108 212 N HN 0.504 nan 8.380 nan 0.000 0.481 213 H N 1.601 120.701 119.070 0.050 0.000 2.528 213 H HA 0.211 4.767 4.556 -0.000 0.000 0.282 213 H C 0.977 176.351 175.328 0.076 0.000 1.097 213 H CA 0.054 56.137 56.048 0.058 0.000 1.121 213 H CB 0.712 30.510 29.762 0.060 0.000 1.590 213 H HN 0.914 nan 8.280 nan 0.000 0.553 214 G N -0.083 108.807 108.800 0.150 0.000 2.603 214 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 214 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 214 G C 0.144 175.140 174.900 0.160 0.000 1.286 214 G CA -0.634 44.546 45.100 0.134 0.000 0.871 214 G HN 0.453 nan 8.290 nan 0.000 0.568 215 G N -1.095 107.794 108.800 0.149 0.000 2.442 215 G HA2 0.772 4.732 3.960 -0.000 0.000 0.249 215 G HA3 0.772 4.732 3.960 -0.000 0.000 0.249 215 G C 0.459 175.487 174.900 0.212 0.000 1.263 215 G CA 0.959 46.166 45.100 0.177 0.000 0.846 215 G HN 2.174 nan 8.290 nan 0.000 0.555 216 V N -1.440 118.634 119.914 0.267 0.000 3.202 216 V HA 0.933 5.053 4.120 -0.000 0.000 0.306 216 V C -0.361 175.918 176.094 0.307 0.000 1.283 216 V CA -0.989 61.485 62.300 0.290 0.000 1.065 216 V CB 1.637 33.738 31.823 0.462 0.000 1.079 216 V HN 1.637 nan 8.190 nan 0.000 0.448 217 A N 1.476 124.386 122.820 0.150 0.000 2.522 217 A HA 0.888 5.208 4.320 -0.000 0.000 0.285 217 A C -1.335 176.137 177.584 -0.187 0.000 1.198 217 A CA -0.219 51.844 52.037 0.043 0.000 0.742 217 A CB 0.285 19.343 19.000 0.097 0.000 1.176 217 A HN 0.779 nan 8.150 nan 0.000 0.444 218 F N 1.078 120.980 119.950 -0.081 0.000 2.556 218 F HA 0.586 5.113 4.527 -0.000 0.000 0.327 218 F C 0.792 176.519 175.800 -0.120 0.000 1.059 218 F CA -0.728 57.231 58.000 -0.068 0.000 0.953 218 F CB 1.908 40.903 39.000 -0.008 0.000 1.227 218 F HN 0.514 nan 8.300 nan 0.000 0.478 219 V N 0.597 120.561 119.914 0.084 0.000 3.139 219 V HA 0.302 4.422 4.120 -0.000 0.000 0.307 219 V C -2.441 173.703 176.094 0.083 0.000 1.095 219 V CA -1.533 60.778 62.300 0.018 0.000 1.160 219 V CB -0.174 31.660 31.823 0.018 0.000 1.003 219 V HN 0.520 nan 8.190 nan 0.000 0.489 220 P HA 0.221 nan 4.420 nan 0.000 0.275 220 P C -0.606 176.826 177.300 0.220 0.000 1.227 220 P CA -0.426 62.768 63.100 0.157 0.000 0.781 220 P CB 0.935 32.670 31.700 0.058 0.000 0.906 221 L N 4.476 125.880 121.223 0.301 0.000 2.342 221 L HA 0.266 4.605 4.340 -0.000 0.000 0.285 221 L C -0.295 176.726 176.870 0.252 0.000 1.095 221 L CA 0.099 55.060 54.840 0.202 0.000 0.843 221 L CB -0.776 41.347 42.059 0.107 0.000 1.201 221 L HN 0.214 nan 8.230 nan 0.000 0.445 222 I N 5.909 126.592 120.570 0.188 0.000 2.330 222 I HA 0.760 4.930 4.170 -0.000 0.000 0.289 222 I C 0.652 176.842 176.117 0.122 0.000 1.001 222 I CA -0.124 61.290 61.300 0.189 0.000 1.193 222 I CB 1.047 39.140 38.000 0.155 0.000 1.345 222 I HN 0.774 nan 8.210 nan 0.000 0.461 223 G N 4.165 113.027 108.800 0.104 0.000 2.317 223 G HA2 0.020 3.980 3.960 -0.000 0.000 0.293 223 G HA3 0.020 3.980 3.960 -0.000 0.000 0.293 223 G C -0.018 174.897 174.900 0.026 0.000 1.287 223 G CA -0.501 44.641 45.100 0.070 0.000 0.850 223 G HN 0.531 nan 8.290 nan 0.000 0.515 224 E N -1.258 118.951 120.200 0.015 0.000 2.110 224 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 224 E C 0.754 177.155 176.600 -0.333 0.000 0.988 224 E CA 1.362 57.676 56.400 -0.143 0.000 0.804 224 E CB -0.063 29.564 29.700 -0.123 0.000 0.745 224 E HN 0.452 nan 8.360 nan 0.000 0.458 225 Y N -1.070 119.207 120.300 -0.039 0.000 2.681 225 Y HA 0.367 4.916 4.550 -0.001 0.000 0.267 225 Y C 0.731 176.555 175.900 -0.125 0.000 1.166 225 Y CA -0.153 57.902 58.100 -0.075 0.000 1.209 225 Y CB 1.225 39.650 38.460 -0.059 0.000 1.161 225 Y HN 0.034 nan 8.280 nan 0.000 0.534 226 G N -1.247 107.531 108.800 -0.036 0.000 3.234 226 G HA2 0.282 4.241 3.960 -0.000 0.000 0.159 226 G HA3 0.282 4.241 3.960 -0.000 0.000 0.159 226 G C -1.376 173.380 174.900 -0.240 0.000 1.175 226 G CA -0.844 44.162 45.100 -0.157 0.000 0.900 226 G HN 0.155 nan 8.290 nan 0.000 0.621 227 W N 1.387 122.662 121.300 -0.043 0.000 2.218 227 W HA 0.536 5.195 4.660 -0.000 0.000 0.326 227 W C 0.940 177.466 176.519 0.011 0.000 1.276 227 W CA -0.410 56.903 57.345 -0.054 0.000 1.210 227 W CB 0.864 30.269 29.460 -0.092 0.000 1.143 227 W HN 0.224 nan 8.180 nan 0.000 0.563 228 K N 0.000 120.572 120.400 0.286 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.396 56.287 0.182 0.000 0.838 228 K CB 0.000 32.579 32.500 0.132 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543