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 2fjc_1_O DATA FIRST_RESID 28 DATA SEQUENCE DARAIAAICE QLRQHVADLG VLYIKLHNYH WHIYGIEFKQ VHELLEEYYV DATA SEQUENCE SVTEAFDTIA ERLLQLGAQA PASMAEYLAL SGIAEETEKE ITIVSALARV DATA SEQUENCE KRDFEYLSTR FSQTQVLAAE SGDAVTDGII TDILRTLGKA IWMLGATLKA 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.299 176.300 -0.002 0.000 2.045 28 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 28 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 29 A N 3.499 126.318 122.820 -0.002 0.000 1.948 29 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 29 A C 2.043 179.625 177.584 -0.003 0.000 1.177 29 A CA 1.322 53.358 52.037 -0.002 0.000 0.636 29 A CB -0.240 18.759 19.000 -0.002 0.000 0.815 29 A HN 0.477 nan 8.150 nan 0.000 0.449 30 R N -0.268 120.231 120.500 -0.002 0.000 2.115 30 R HA -0.054 4.285 4.340 -0.000 0.000 0.230 30 R C 2.197 178.496 176.300 -0.002 0.000 1.111 30 R CA 1.463 57.561 56.100 -0.003 0.000 0.976 30 R CB -0.534 29.765 30.300 -0.002 0.000 0.870 30 R HN 0.484 nan 8.270 nan 0.000 0.445 31 A N 0.833 123.652 122.820 -0.001 0.000 1.874 31 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 31 A C 2.278 179.862 177.584 -0.000 0.000 1.189 31 A CA 0.827 52.864 52.037 -0.000 0.000 0.615 31 A CB -0.403 18.598 19.000 0.001 0.000 0.830 31 A HN 0.261 nan 8.150 nan 0.000 0.443 32 I N 0.029 120.598 120.570 -0.001 0.000 2.208 32 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 32 I C 2.952 179.067 176.117 -0.004 0.000 1.097 32 I CA 1.223 62.523 61.300 -0.001 0.000 1.363 32 I CB -0.273 37.726 38.000 -0.002 0.000 1.051 32 I HN 0.367 nan 8.210 nan 0.000 0.413 33 A N 0.501 123.318 122.820 -0.005 0.000 1.898 33 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 33 A C 2.528 180.105 177.584 -0.012 0.000 1.181 33 A CA 1.705 53.737 52.037 -0.008 0.000 0.620 33 A CB -0.789 18.207 19.000 -0.007 0.000 0.819 33 A HN 0.431 nan 8.150 nan 0.000 0.442 34 A N -0.039 122.775 122.820 -0.010 0.000 1.902 34 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 34 A C 2.120 179.693 177.584 -0.018 0.000 1.181 34 A CA 1.481 53.510 52.037 -0.014 0.000 0.623 34 A CB -0.583 18.413 19.000 -0.008 0.000 0.818 34 A HN 0.485 nan 8.150 nan 0.000 0.443 35 I N -0.659 119.906 120.570 -0.008 0.000 2.226 35 I HA -0.321 3.848 4.170 -0.000 0.000 0.245 35 I C 2.472 178.580 176.117 -0.015 0.000 1.100 35 I CA 1.118 62.417 61.300 -0.001 0.000 1.374 35 I CB -0.416 37.592 38.000 0.012 0.000 1.057 35 I HN 0.379 nan 8.210 nan 0.000 0.413 36 C N 0.336 119.627 119.300 -0.016 0.000 2.425 36 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 36 C C 2.767 177.732 174.990 -0.042 0.000 1.280 36 C CA 0.851 59.856 59.018 -0.020 0.000 1.744 36 C CB -0.864 26.868 27.740 -0.014 0.000 1.989 36 C HN 0.478 nan 8.230 nan 0.000 0.491 37 E N 0.575 120.747 120.200 -0.046 0.000 2.077 37 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 37 E C 2.360 178.888 176.600 -0.121 0.000 0.989 37 E CA 1.336 57.700 56.400 -0.060 0.000 0.800 37 E CB -0.293 29.380 29.700 -0.045 0.000 0.746 37 E HN 0.518 nan 8.360 nan 0.000 0.452 38 Q N -0.425 119.281 119.800 -0.156 0.000 2.050 38 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 38 Q C 2.162 177.807 176.000 -0.592 0.000 0.980 38 Q CA 0.858 56.458 55.803 -0.338 0.000 0.840 38 Q CB -0.357 28.262 28.738 -0.199 0.000 0.898 38 Q HN 0.270 nan 8.270 nan 0.000 0.424 39 L N 0.672 121.747 121.223 -0.248 0.000 2.042 39 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 39 L C 2.442 179.269 176.870 -0.072 0.000 1.076 39 L CA 1.646 56.440 54.840 -0.076 0.000 0.749 39 L CB -0.659 41.416 42.059 0.027 0.000 0.893 39 L HN 0.131 nan 8.230 nan 0.000 0.432 40 R N -1.120 119.335 120.500 -0.075 0.000 2.105 40 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 40 R C 2.244 178.539 176.300 -0.008 0.000 1.135 40 R CA 1.537 57.626 56.100 -0.017 0.000 0.967 40 R CB -0.311 29.984 30.300 -0.007 0.000 0.861 40 R HN 0.500 nan 8.270 nan 0.000 0.442 41 Q N -0.228 119.511 119.800 -0.102 0.000 2.079 41 Q HA -0.184 4.155 4.340 -0.000 0.000 0.200 41 Q C 1.625 177.621 176.000 -0.007 0.000 0.974 41 Q CA 1.352 57.113 55.803 -0.071 0.000 0.840 41 Q CB 0.085 28.730 28.738 -0.155 0.000 0.898 41 Q HN 0.478 nan 8.270 nan 0.000 0.430 42 H N -0.344 118.718 119.070 -0.014 0.000 2.353 42 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 42 H C 2.273 177.637 175.328 0.060 0.000 1.090 42 H CA 1.565 57.601 56.048 -0.020 0.000 1.327 42 H CB -0.561 29.267 29.762 0.110 0.000 1.383 42 H HN 0.130 nan 8.280 nan 0.000 0.508 43 V N 1.208 121.213 119.914 0.153 0.000 2.287 43 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 43 V C 2.787 178.874 176.094 -0.012 0.000 1.053 43 V CA 1.698 64.022 62.300 0.039 0.000 1.027 43 V CB -1.136 30.642 31.823 -0.076 0.000 0.646 43 V HN 0.507 nan 8.190 nan 0.000 0.447 44 A N -0.135 122.688 122.820 0.005 0.000 1.877 44 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 44 A C 2.027 179.587 177.584 -0.039 0.000 1.186 44 A CA 2.125 54.135 52.037 -0.045 0.000 0.620 44 A CB -0.672 18.443 19.000 0.191 0.000 0.822 44 A HN 0.543 nan 8.150 nan 0.000 0.443 45 D N -0.349 120.092 120.400 0.068 0.000 2.117 45 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 45 D C 1.827 178.187 176.300 0.100 0.000 0.987 45 D CA 0.856 54.918 54.000 0.103 0.000 0.829 45 D CB -0.309 40.596 40.800 0.174 0.000 0.961 45 D HN 0.223 nan 8.370 nan 0.000 0.460 46 L N 0.906 122.216 121.223 0.146 0.000 2.046 46 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 46 L C 2.518 179.412 176.870 0.039 0.000 1.077 46 L CA 1.612 56.567 54.840 0.191 0.000 0.747 46 L CB -1.461 40.807 42.059 0.349 0.000 0.896 46 L HN 0.059 nan 8.230 nan 0.000 0.432 47 G N -1.300 107.435 108.800 -0.108 0.000 2.446 47 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.217 47 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.217 47 G C 1.703 176.516 174.900 -0.144 0.000 1.168 47 G CA 1.066 45.916 45.100 -0.417 0.000 0.771 47 G HN 0.287 nan 8.290 nan 0.000 0.551 48 V N 0.661 120.536 119.914 -0.065 0.000 2.358 48 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 48 V C 2.723 178.824 176.094 0.012 0.000 1.047 48 V CA 1.261 63.564 62.300 0.005 0.000 1.035 48 V CB -0.332 31.505 31.823 0.024 0.000 0.658 48 V HN 0.344 nan 8.190 nan 0.000 0.452 49 L N -1.159 120.094 121.223 0.049 0.000 2.083 49 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 49 L C 2.486 179.404 176.870 0.080 0.000 1.083 49 L CA 2.035 56.923 54.840 0.081 0.000 0.752 49 L CB -0.434 41.725 42.059 0.168 0.000 0.899 49 L HN 0.465 nan 8.230 nan 0.000 0.433 50 Y N 0.745 121.016 120.300 -0.049 0.000 2.114 50 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 50 Y C 2.325 178.190 175.900 -0.058 0.000 1.165 50 Y CA 2.046 60.108 58.100 -0.064 0.000 1.148 50 Y CB -0.250 38.079 38.460 -0.218 0.000 0.972 50 Y HN 0.109 nan 8.280 nan 0.000 0.504 51 I N -0.260 120.224 120.570 -0.144 0.000 2.500 51 I HA -0.219 3.951 4.170 -0.000 0.000 0.252 51 I C 2.489 178.448 176.117 -0.262 0.000 1.142 51 I CA 1.163 62.300 61.300 -0.272 0.000 1.451 51 I CB -0.369 37.553 38.000 -0.131 0.000 1.093 51 I HN 0.137 nan 8.210 nan 0.000 0.430 52 K N 1.400 121.679 120.400 -0.202 0.000 2.057 52 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 52 K C 2.138 178.472 176.600 -0.443 0.000 1.049 52 K CA 1.282 57.384 56.287 -0.308 0.000 0.931 52 K CB -0.010 32.371 32.500 -0.199 0.000 0.714 52 K HN 0.249 nan 8.250 nan 0.000 0.440 53 L N -0.184 120.900 121.223 -0.231 0.000 2.131 53 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 53 L C 2.138 178.832 176.870 -0.293 0.000 1.092 53 L CA 1.239 56.008 54.840 -0.117 0.000 0.759 53 L CB -0.440 41.645 42.059 0.043 0.000 0.903 53 L HN 0.291 nan 8.230 nan 0.000 0.435 54 H N -0.898 117.774 119.070 -0.663 0.000 2.389 54 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 54 H C 2.239 176.905 175.328 -1.104 0.000 1.081 54 H CA 1.443 56.803 56.048 -1.148 0.000 1.345 54 H CB -0.058 28.729 29.762 -1.626 0.000 1.393 54 H HN 0.236 nan 8.280 nan 0.000 0.520 55 N N 0.222 118.593 118.700 -0.549 0.000 2.018 55 N HA -0.213 4.527 4.740 -0.000 0.000 0.196 55 N C 1.410 176.890 175.510 -0.050 0.000 1.043 55 N CA 1.654 54.588 53.050 -0.192 0.000 0.856 55 N CB -0.317 38.025 38.487 -0.242 0.000 1.042 55 N HN 0.299 nan 8.380 nan 0.000 0.423 56 Y N 0.490 120.797 120.300 0.012 0.000 2.181 56 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 56 Y C 2.602 178.533 175.900 0.051 0.000 1.146 56 Y CA 1.300 59.434 58.100 0.057 0.000 1.164 56 Y CB -1.432 37.033 38.460 0.009 0.000 0.982 56 Y HN 0.379 nan 8.280 nan 0.000 0.515 57 H N -0.924 118.118 119.070 -0.047 0.000 2.357 57 H HA -0.235 4.321 4.556 -0.000 0.000 0.296 57 H C 1.577 177.005 175.328 0.167 0.000 1.108 57 H CA 2.494 58.461 56.048 -0.135 0.000 1.273 57 H CB -0.334 29.161 29.762 -0.444 0.000 1.367 57 H HN 0.230 nan 8.280 nan 0.000 0.498 58 W N -0.471 120.844 121.300 0.026 0.000 2.539 58 W HA 0.064 4.724 4.660 -0.000 0.000 0.281 58 W C 1.628 178.075 176.519 -0.121 0.000 1.220 58 W CA 1.019 58.277 57.345 -0.144 0.000 1.332 58 W CB -0.832 28.360 29.460 -0.448 0.000 1.095 58 W HN 0.491 nan 8.180 nan 0.000 0.571 59 H N -0.411 118.941 119.070 0.469 0.000 2.586 59 H HA 0.160 4.716 4.556 -0.000 0.000 0.273 59 H C 1.027 176.586 175.328 0.385 0.000 0.997 59 H CA -0.231 56.041 56.048 0.373 0.000 1.177 59 H CB 0.061 30.012 29.762 0.313 0.000 1.471 59 H HN -0.076 nan 8.280 nan 0.000 0.538 60 I N -0.784 120.067 120.570 0.468 0.000 3.004 60 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 60 I C -0.420 175.988 176.117 0.484 0.000 1.144 60 I CA -0.880 60.636 61.300 0.361 0.000 1.353 60 I CB 0.446 38.584 38.000 0.230 0.000 1.417 60 I HN 0.007 nan 8.210 nan 0.000 0.602 61 Y N 0.958 121.405 120.300 0.244 0.000 2.609 61 Y HA 0.888 5.438 4.550 -0.000 0.000 0.336 61 Y C -0.450 175.531 175.900 0.135 0.000 1.129 61 Y CA -0.646 57.547 58.100 0.155 0.000 1.040 61 Y CB 1.179 39.664 38.460 0.042 0.000 1.310 61 Y HN 1.157 nan 8.280 nan 0.000 0.460 62 G N 1.554 110.489 108.800 0.224 0.000 2.339 62 G HA2 0.062 4.022 3.960 -0.000 0.000 0.381 62 G HA3 0.062 4.022 3.960 -0.000 0.000 0.381 62 G C -0.666 174.312 174.900 0.129 0.000 1.400 62 G CA -0.441 44.723 45.100 0.107 0.000 1.002 62 G HN 0.862 nan 8.290 nan 0.000 0.633 63 I N 0.315 120.933 120.570 0.080 0.000 2.335 63 I HA -0.076 4.094 4.170 -0.000 0.000 0.251 63 I C 2.081 178.245 176.117 0.078 0.000 1.129 63 I CA 1.825 63.168 61.300 0.071 0.000 1.402 63 I CB -0.470 37.554 38.000 0.040 0.000 1.069 63 I HN 0.681 nan 8.210 nan 0.000 0.424 64 E N -0.491 119.744 120.200 0.058 0.000 2.476 64 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 64 E C 1.461 178.089 176.600 0.046 0.000 1.064 64 E CA -0.172 56.246 56.400 0.030 0.000 0.866 64 E CB -0.534 29.155 29.700 -0.018 0.000 0.952 64 E HN 0.321 nan 8.360 nan 0.000 0.492 65 F N 2.374 122.316 119.950 -0.014 0.000 2.037 65 F HA -0.427 4.100 4.527 -0.000 0.000 0.296 65 F C 2.133 177.941 175.800 0.013 0.000 1.132 65 F CA 2.282 60.280 58.000 -0.003 0.000 1.211 65 F CB -0.134 38.860 39.000 -0.009 0.000 0.951 65 F HN -0.042 nan 8.300 nan 0.000 0.503 66 K N -0.577 119.790 120.400 -0.055 0.000 2.044 66 K HA -0.305 4.014 4.320 -0.000 0.000 0.210 66 K C 2.058 178.569 176.600 -0.148 0.000 1.049 66 K CA 2.132 58.342 56.287 -0.128 0.000 0.927 66 K CB -0.231 32.296 32.500 0.045 0.000 0.713 66 K HN 0.359 nan 8.250 nan 0.000 0.443 67 Q N 0.015 119.751 119.800 -0.106 0.000 2.050 67 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 67 Q C 2.082 177.982 176.000 -0.165 0.000 0.980 67 Q CA 1.521 57.257 55.803 -0.112 0.000 0.840 67 Q CB -0.186 28.501 28.738 -0.084 0.000 0.898 67 Q HN 0.144 nan 8.270 nan 0.000 0.424 68 V N -0.054 119.750 119.914 -0.183 0.000 2.453 68 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 68 V C 2.087 178.043 176.094 -0.229 0.000 1.048 68 V CA 1.926 64.108 62.300 -0.197 0.000 1.049 68 V CB -0.636 31.095 31.823 -0.154 0.000 0.672 68 V HN 0.440 nan 8.190 nan 0.000 0.457 69 H N 0.949 119.736 119.070 -0.472 0.000 2.319 69 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 69 H C 2.277 177.493 175.328 -0.186 0.000 1.092 69 H CA 2.422 58.170 56.048 -0.499 0.000 1.302 69 H CB 0.034 29.208 29.762 -0.980 0.000 1.373 69 H HN 0.522 nan 8.280 nan 0.000 0.497 70 E N -0.606 119.475 120.200 -0.200 0.000 2.107 70 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 70 E C 2.184 178.589 176.600 -0.326 0.000 0.982 70 E CA 0.833 57.100 56.400 -0.223 0.000 0.809 70 E CB -0.081 29.539 29.700 -0.134 0.000 0.756 70 E HN 0.355 nan 8.360 nan 0.000 0.459 71 L N 0.870 121.889 121.223 -0.340 0.000 2.017 71 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 71 L C 1.943 178.408 176.870 -0.676 0.000 1.073 71 L CA 1.473 56.007 54.840 -0.510 0.000 0.745 71 L CB -0.358 41.417 42.059 -0.472 0.000 0.894 71 L HN 0.115 nan 8.230 nan 0.000 0.432 72 L N 0.017 120.977 121.223 -0.438 0.000 2.079 72 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 72 L C 2.627 179.166 176.870 -0.550 0.000 1.081 72 L CA 1.991 56.660 54.840 -0.285 0.000 0.752 72 L CB -1.417 40.594 42.059 -0.081 0.000 0.896 72 L HN 0.575 nan 8.230 nan 0.000 0.433 73 E N -0.359 119.340 120.200 -0.834 0.000 2.072 73 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 73 E C 1.948 177.936 176.600 -1.020 0.000 0.985 73 E CA 1.042 56.523 56.400 -1.532 0.000 0.801 73 E CB 0.077 29.144 29.700 -1.056 0.000 0.750 73 E HN 0.527 nan 8.360 nan 0.000 0.452 74 E N -0.529 119.326 120.200 -0.576 0.000 2.085 74 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 74 E C 1.951 178.471 176.600 -0.135 0.000 0.994 74 E CA 1.230 57.433 56.400 -0.328 0.000 0.801 74 E CB -0.142 29.379 29.700 -0.299 0.000 0.743 74 E HN 0.371 nan 8.360 nan 0.000 0.453 75 Y N -0.083 120.112 120.300 -0.175 0.000 2.114 75 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 75 Y C 2.378 178.319 175.900 0.070 0.000 1.143 75 Y CA 1.241 59.354 58.100 0.022 0.000 1.135 75 Y CB -1.286 37.262 38.460 0.147 0.000 0.980 75 Y HN 0.301 nan 8.280 nan 0.000 0.499 76 Y N -1.778 118.586 120.300 0.107 0.000 2.421 76 Y HA 0.043 4.593 4.550 -0.000 0.000 0.292 76 Y C 2.086 178.104 175.900 0.196 0.000 1.136 76 Y CA 0.181 58.328 58.100 0.079 0.000 1.255 76 Y CB -1.549 36.730 38.460 -0.302 0.000 0.991 76 Y HN -0.113 nan 8.280 nan 0.000 0.552 77 V N -0.045 119.986 119.914 0.195 0.000 2.379 77 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 77 V C 2.727 178.914 176.094 0.156 0.000 1.044 77 V CA 2.014 64.431 62.300 0.197 0.000 1.036 77 V CB -0.731 31.101 31.823 0.014 0.000 0.664 77 V HN 0.592 nan 8.190 nan 0.000 0.453 78 S N -0.507 115.266 115.700 0.121 0.000 2.368 78 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 78 S C 2.008 176.674 174.600 0.110 0.000 1.029 78 S CA 1.806 60.062 58.200 0.093 0.000 0.988 78 S CB -0.134 63.118 63.200 0.086 0.000 0.838 78 S HN 0.300 nan 8.310 nan 0.000 0.462 79 V N 0.904 120.929 119.914 0.185 0.000 2.343 79 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 79 V C 2.741 178.944 176.094 0.182 0.000 1.051 79 V CA 2.306 64.727 62.300 0.201 0.000 1.036 79 V CB -1.127 30.874 31.823 0.297 0.000 0.654 79 V HN 0.585 nan 8.190 nan 0.000 0.451 80 T N -1.231 113.420 114.554 0.162 0.000 2.962 80 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 80 T C 1.836 176.611 174.700 0.124 0.000 1.088 80 T CA 1.649 63.742 62.100 -0.012 0.000 1.127 80 T CB -0.087 68.654 68.868 -0.212 0.000 0.883 80 T HN 0.655 nan 8.240 nan 0.000 0.493 81 E N 0.038 120.304 120.200 0.111 0.000 2.046 81 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 81 E C 2.363 179.008 176.600 0.076 0.000 0.982 81 E CA 0.932 57.380 56.400 0.081 0.000 0.800 81 E CB -0.230 29.500 29.700 0.050 0.000 0.756 81 E HN 0.511 nan 8.360 nan 0.000 0.449 82 A N 0.679 123.542 122.820 0.071 0.000 1.933 82 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 82 A C 1.981 179.633 177.584 0.113 0.000 1.175 82 A CA 1.191 53.250 52.037 0.037 0.000 0.628 82 A CB -0.888 18.108 19.000 -0.007 0.000 0.814 82 A HN 0.517 nan 8.150 nan 0.000 0.444 83 F N 1.169 121.121 119.950 0.002 0.000 2.091 83 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 83 F C 1.813 177.607 175.800 -0.010 0.000 1.103 83 F CA 2.394 60.388 58.000 -0.010 0.000 1.228 83 F CB -0.416 38.538 39.000 -0.076 0.000 0.984 83 F HN 0.337 nan 8.300 nan 0.000 0.477 84 D N -0.747 119.705 120.400 0.086 0.000 2.123 84 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 84 D C 2.415 178.676 176.300 -0.065 0.000 0.976 84 D CA 2.084 56.064 54.000 -0.033 0.000 0.831 84 D CB -0.280 40.565 40.800 0.074 0.000 0.974 84 D HN 0.453 nan 8.370 nan 0.000 0.469 85 T N -1.513 113.025 114.554 -0.027 0.000 2.821 85 T HA -0.081 4.268 4.350 -0.000 0.000 0.267 85 T C 2.233 176.907 174.700 -0.044 0.000 1.046 85 T CA 0.755 62.835 62.100 -0.035 0.000 1.139 85 T CB -0.550 68.298 68.868 -0.032 0.000 0.871 85 T HN 0.162 nan 8.240 nan 0.000 0.454 86 I N 1.734 122.280 120.570 -0.040 0.000 2.252 86 I HA -0.049 4.121 4.170 -0.000 0.000 0.245 86 I C 3.230 179.317 176.117 -0.050 0.000 1.102 86 I CA 1.071 62.366 61.300 -0.010 0.000 1.385 86 I CB -0.608 37.435 38.000 0.072 0.000 1.064 86 I HN 0.363 nan 8.210 nan 0.000 0.414 87 A N 0.365 123.099 122.820 -0.144 0.000 1.908 87 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 87 A C 2.195 179.720 177.584 -0.098 0.000 1.181 87 A CA 1.893 53.825 52.037 -0.174 0.000 0.627 87 A CB -0.593 18.203 19.000 -0.341 0.000 0.818 87 A HN 0.415 nan 8.150 nan 0.000 0.445 88 E N -1.201 118.949 120.200 -0.082 0.000 2.150 88 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 88 E C 2.250 178.831 176.600 -0.032 0.000 0.985 88 E CA 1.012 57.382 56.400 -0.049 0.000 0.814 88 E CB -0.021 29.656 29.700 -0.039 0.000 0.752 88 E HN 0.436 nan 8.360 nan 0.000 0.466 89 R N 0.629 121.113 120.500 -0.028 0.000 2.092 89 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 89 R C 2.017 178.311 176.300 -0.011 0.000 1.119 89 R CA 0.871 56.962 56.100 -0.014 0.000 0.970 89 R CB -0.738 29.559 30.300 -0.005 0.000 0.864 89 R HN 0.176 nan 8.270 nan 0.000 0.440 90 L N 0.307 121.522 121.223 -0.014 0.000 2.042 90 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 90 L C 1.984 178.845 176.870 -0.015 0.000 1.076 90 L CA 1.733 56.565 54.840 -0.012 0.000 0.749 90 L CB -0.582 41.465 42.059 -0.019 0.000 0.893 90 L HN 0.278 nan 8.230 nan 0.000 0.432 91 L N -1.254 119.956 121.223 -0.021 0.000 2.046 91 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 91 L C 2.583 179.445 176.870 -0.013 0.000 1.077 91 L CA 1.407 56.236 54.840 -0.018 0.000 0.747 91 L CB -0.609 41.437 42.059 -0.021 0.000 0.896 91 L HN 0.369 nan 8.230 nan 0.000 0.432 92 Q N -0.080 119.712 119.800 -0.013 0.000 2.170 92 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 92 Q C 2.073 178.069 176.000 -0.007 0.000 0.976 92 Q CA 1.111 56.908 55.803 -0.010 0.000 0.858 92 Q CB -0.111 28.621 28.738 -0.010 0.000 0.907 92 Q HN 0.522 nan 8.270 nan 0.000 0.433 93 L N -0.470 120.749 121.223 -0.007 0.000 2.650 93 L HA 0.051 4.391 4.340 -0.000 0.000 0.235 93 L C 1.069 177.935 176.870 -0.006 0.000 1.149 93 L CA 0.488 55.325 54.840 -0.005 0.000 0.887 93 L CB -0.297 41.761 42.059 -0.003 0.000 1.021 93 L HN 0.493 nan 8.230 nan 0.000 0.441 94 G N -0.511 108.285 108.800 -0.007 0.000 2.175 94 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 94 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 94 G C 0.323 175.219 174.900 -0.007 0.000 0.982 94 G CA 0.068 45.164 45.100 -0.006 0.000 0.641 94 G HN 0.517 nan 8.290 nan 0.000 0.527 95 A N -0.539 122.276 122.820 -0.008 0.000 2.248 95 A HA 0.845 5.165 4.320 -0.000 0.000 0.316 95 A C 0.238 177.816 177.584 -0.010 0.000 1.101 95 A CA -0.278 51.754 52.037 -0.008 0.000 0.875 95 A CB 0.706 19.701 19.000 -0.008 0.000 1.207 95 A HN 0.418 nan 8.150 nan 0.000 0.504 96 Q N -0.287 119.508 119.800 -0.009 0.000 2.309 96 Q HA 0.579 4.919 4.340 -0.000 0.000 0.264 96 Q C -0.469 175.526 176.000 -0.008 0.000 1.008 96 Q CA -0.747 55.050 55.803 -0.009 0.000 0.853 96 Q CB 2.091 30.824 28.738 -0.008 0.000 1.314 96 Q HN 0.825 nan 8.270 nan 0.000 0.448 97 A N 3.206 126.019 122.820 -0.011 0.000 2.327 97 A HA 0.531 4.851 4.320 -0.000 0.000 0.283 97 A C -2.117 175.480 177.584 0.023 0.000 1.127 97 A CA -1.352 50.683 52.037 -0.005 0.000 0.810 97 A CB -0.080 18.897 19.000 -0.040 0.000 1.066 97 A HN 0.458 nan 8.150 nan 0.000 0.492 98 P HA 0.297 nan 4.420 nan 0.000 0.267 98 P C -0.464 176.876 177.300 0.066 0.000 1.205 98 P CA 0.267 63.411 63.100 0.074 0.000 0.765 98 P CB 1.179 32.999 31.700 0.199 0.000 0.828 99 A N 2.272 125.024 122.820 -0.114 0.000 3.308 99 A HA 0.526 4.846 4.320 -0.000 0.000 0.275 99 A C -0.017 177.421 177.584 -0.243 0.000 0.950 99 A CA -0.252 51.727 52.037 -0.097 0.000 0.987 99 A CB -0.155 18.849 19.000 0.006 0.000 1.146 99 A HN 0.609 nan 8.150 nan 0.000 0.488 100 S N -1.078 114.251 115.700 -0.618 0.000 2.565 100 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 100 S C 0.570 174.798 174.600 -0.621 0.000 1.144 100 S CA -0.546 57.403 58.200 -0.418 0.000 0.849 100 S CB 0.571 63.631 63.200 -0.232 0.000 1.103 100 S HN 0.182 nan 8.310 nan 0.000 0.455 101 M N 1.710 121.176 119.600 -0.224 0.000 2.213 101 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 101 M C 2.483 178.760 176.300 -0.038 0.000 1.062 101 M CA 1.963 57.246 55.300 -0.029 0.000 1.105 101 M CB -0.817 31.818 32.600 0.058 0.000 1.385 101 M HN 0.936 nan 8.290 nan 0.000 0.417 102 A N 0.798 123.571 122.820 -0.078 0.000 1.883 102 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 102 A C 1.931 179.489 177.584 -0.043 0.000 1.186 102 A CA 1.890 53.901 52.037 -0.042 0.000 0.624 102 A CB -0.686 18.287 19.000 -0.045 0.000 0.822 102 A HN 0.553 nan 8.150 nan 0.000 0.444 103 E N -1.251 118.875 120.200 -0.124 0.000 2.072 103 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 103 E C 1.898 178.533 176.600 0.058 0.000 0.985 103 E CA 1.381 57.736 56.400 -0.076 0.000 0.801 103 E CB -0.358 29.253 29.700 -0.148 0.000 0.750 103 E HN 0.750 nan 8.360 nan 0.000 0.452 104 Y N 0.880 121.216 120.300 0.059 0.000 2.181 104 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 104 Y C 2.193 178.125 175.900 0.053 0.000 1.146 104 Y CA 0.655 58.799 58.100 0.073 0.000 1.164 104 Y CB -0.764 37.754 38.460 0.097 0.000 0.982 104 Y HN 0.030 nan 8.280 nan 0.000 0.515 105 L N -0.954 120.386 121.223 0.195 0.000 2.191 105 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 105 L C 2.500 179.420 176.870 0.083 0.000 1.103 105 L CA 1.039 55.947 54.840 0.113 0.000 0.769 105 L CB -0.659 41.445 42.059 0.075 0.000 0.908 105 L HN 0.200 nan 8.230 nan 0.000 0.438 106 A N -0.405 122.462 122.820 0.078 0.000 1.970 106 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 106 A C 2.116 179.739 177.584 0.065 0.000 1.170 106 A CA 0.902 52.972 52.037 0.055 0.000 0.645 106 A CB -0.188 18.834 19.000 0.037 0.000 0.816 106 A HN 0.371 nan 8.150 nan 0.000 0.447 107 L N -1.129 120.152 121.223 0.097 0.000 2.408 107 L HA 0.122 4.462 4.340 -0.000 0.000 0.215 107 L C 1.370 178.297 176.870 0.095 0.000 1.081 107 L CA 0.108 55.004 54.840 0.093 0.000 0.840 107 L CB -0.052 42.077 42.059 0.117 0.000 1.002 107 L HN 0.283 nan 8.230 nan 0.000 0.468 108 S N 0.203 115.969 115.700 0.110 0.000 2.562 108 S HA 0.214 4.684 4.470 -0.000 0.000 0.281 108 S C 1.097 175.731 174.600 0.056 0.000 1.333 108 S CA 0.025 58.280 58.200 0.092 0.000 1.052 108 S CB 1.296 64.546 63.200 0.084 0.000 0.884 108 S HN 0.310 nan 8.310 nan 0.000 0.506 109 G N 3.946 112.784 108.800 0.064 0.000 3.233 109 G HA2 0.281 4.241 3.960 -0.000 0.000 0.234 109 G HA3 0.281 4.241 3.960 -0.000 0.000 0.234 109 G C 0.107 174.817 174.900 -0.316 0.000 1.137 109 G CA -0.244 44.842 45.100 -0.024 0.000 0.763 109 G HN 0.673 nan 8.290 nan 0.000 0.549 110 I N 1.818 122.260 120.570 -0.213 0.000 2.354 110 I HA 0.457 4.626 4.170 -0.000 0.000 0.292 110 I C 0.489 176.536 176.117 -0.117 0.000 0.989 110 I CA -0.911 60.243 61.300 -0.243 0.000 1.188 110 I CB 1.881 39.801 38.000 -0.133 0.000 1.342 110 I HN 0.026 nan 8.210 nan 0.000 0.457 111 A N 6.534 129.286 122.820 -0.115 0.000 2.388 111 A HA 0.294 4.614 4.320 -0.000 0.000 0.257 111 A C 0.162 177.724 177.584 -0.036 0.000 1.095 111 A CA -0.365 51.638 52.037 -0.057 0.000 0.791 111 A CB 0.223 19.194 19.000 -0.048 0.000 1.029 111 A HN 0.738 nan 8.150 nan 0.000 0.489 112 E N 0.606 120.794 120.200 -0.021 0.000 2.373 112 E HA 0.185 4.534 4.350 -0.000 0.000 0.263 112 E C -0.567 176.020 176.600 -0.022 0.000 1.073 112 E CA -0.388 55.998 56.400 -0.024 0.000 0.894 112 E CB 0.765 30.460 29.700 -0.009 0.000 1.008 112 E HN 0.629 nan 8.360 nan 0.000 0.420 113 E N 1.151 121.319 120.200 -0.053 0.000 2.180 113 E HA 0.010 4.360 4.350 -0.000 0.000 0.283 113 E C 0.422 177.020 176.600 -0.003 0.000 1.061 113 E CA 0.026 56.407 56.400 -0.032 0.000 0.861 113 E CB 0.644 30.251 29.700 -0.155 0.000 1.056 113 E HN 0.526 nan 8.360 nan 0.000 0.407 114 T N 0.600 115.165 114.554 0.019 0.000 3.044 114 T HA 0.004 4.354 4.350 -0.000 0.000 0.255 114 T C 0.570 175.280 174.700 0.017 0.000 1.073 114 T CA 0.201 62.311 62.100 0.018 0.000 1.125 114 T CB -0.249 68.628 68.868 0.015 0.000 0.908 114 T HN 0.540 nan 8.240 nan 0.000 0.480 115 E N 1.062 121.283 120.200 0.035 0.000 2.283 115 E HA 0.589 4.939 4.350 -0.000 0.000 0.267 115 E C -1.007 175.600 176.600 0.011 0.000 1.045 115 E CA -1.028 55.388 56.400 0.027 0.000 0.884 115 E CB 1.032 30.765 29.700 0.054 0.000 1.106 115 E HN -0.010 nan 8.360 nan 0.000 0.408 116 K N 0.405 120.763 120.400 -0.068 0.000 2.306 116 K HA 0.248 4.568 4.320 -0.000 0.000 0.236 116 K C -1.251 175.340 176.600 -0.015 0.000 1.013 116 K CA -0.822 55.319 56.287 -0.242 0.000 0.857 116 K CB 1.269 33.446 32.500 -0.538 0.000 1.214 116 K HN 0.740 nan 8.250 nan 0.000 0.449 117 E N 0.971 121.232 120.200 0.101 0.000 4.156 117 E HA -0.226 4.124 4.350 -0.000 0.000 0.158 117 E C -1.495 175.304 176.600 0.332 0.000 1.861 117 E CA 0.153 56.698 56.400 0.242 0.000 0.926 117 E CB -0.488 29.263 29.700 0.084 0.000 1.062 117 E HN 0.517 nan 8.360 nan 0.000 0.347 118 I N 3.252 124.070 120.570 0.414 0.000 2.769 118 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 118 I C 0.209 176.319 176.117 -0.011 0.000 1.128 118 I CA -0.660 60.788 61.300 0.248 0.000 1.031 118 I CB 2.119 40.254 38.000 0.225 0.000 1.235 118 I HN 0.357 nan 8.210 nan 0.000 0.423 119 T N 5.695 120.150 114.554 -0.165 0.000 2.903 119 T HA 0.234 4.584 4.350 -0.000 0.000 0.314 119 T C 1.418 175.951 174.700 -0.278 0.000 1.078 119 T CA 0.212 62.065 62.100 -0.413 0.000 1.114 119 T CB 0.549 69.287 68.868 -0.217 0.000 0.987 119 T HN 0.449 nan 8.240 nan 0.000 0.548 120 I N 3.096 123.494 120.570 -0.287 0.000 2.179 120 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 120 I C 2.498 178.514 176.117 -0.169 0.000 1.088 120 I CA 1.325 62.517 61.300 -0.180 0.000 1.357 120 I CB -0.372 37.548 38.000 -0.134 0.000 1.051 120 I HN 0.624 nan 8.210 nan 0.000 0.409 121 V N -2.629 117.195 119.914 -0.151 0.000 2.490 121 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 121 V C 2.414 178.422 176.094 -0.145 0.000 1.061 121 V CA 2.131 64.353 62.300 -0.129 0.000 1.064 121 V CB -0.817 30.948 31.823 -0.097 0.000 0.670 121 V HN 0.378 nan 8.190 nan 0.000 0.461 122 S N 0.692 116.302 115.700 -0.149 0.000 2.368 122 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 122 S C 2.143 176.595 174.600 -0.247 0.000 1.029 122 S CA 1.614 59.726 58.200 -0.146 0.000 0.988 122 S CB -0.515 62.627 63.200 -0.096 0.000 0.838 122 S HN 0.968 nan 8.310 nan 0.000 0.462 123 A N 1.522 124.140 122.820 -0.338 0.000 1.873 123 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 123 A C 2.192 179.411 177.584 -0.608 0.000 1.186 123 A CA 1.298 52.912 52.037 -0.705 0.000 0.616 123 A CB -0.805 17.835 19.000 -0.599 0.000 0.823 123 A HN 0.562 nan 8.150 nan 0.000 0.442 124 L N -0.724 120.295 121.223 -0.341 0.000 2.046 124 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 124 L C 3.092 179.827 176.870 -0.224 0.000 1.077 124 L CA 1.053 55.749 54.840 -0.240 0.000 0.747 124 L CB -0.632 41.337 42.059 -0.149 0.000 0.896 124 L HN 0.447 nan 8.230 nan 0.000 0.432 125 A N 0.264 122.967 122.820 -0.195 0.000 1.933 125 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 125 A C 2.393 179.885 177.584 -0.154 0.000 1.175 125 A CA 1.515 53.467 52.037 -0.142 0.000 0.628 125 A CB -0.435 18.500 19.000 -0.108 0.000 0.814 125 A HN 0.345 nan 8.150 nan 0.000 0.444 126 R N -0.495 119.877 120.500 -0.213 0.000 2.075 126 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 126 R C 2.201 178.395 176.300 -0.177 0.000 1.126 126 R CA 1.501 57.504 56.100 -0.163 0.000 0.963 126 R CB -0.691 29.519 30.300 -0.150 0.000 0.858 126 R HN 0.593 nan 8.270 nan 0.000 0.435 127 V N -0.016 119.716 119.914 -0.304 0.000 2.515 127 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 127 V C 2.184 177.921 176.094 -0.595 0.000 1.058 127 V CA 1.775 63.793 62.300 -0.469 0.000 1.064 127 V CB -0.480 30.984 31.823 -0.598 0.000 0.675 127 V HN 0.192 nan 8.190 nan 0.000 0.461 128 K N 0.230 120.424 120.400 -0.344 0.000 2.057 128 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 128 K C 2.525 179.109 176.600 -0.027 0.000 1.049 128 K CA 1.751 57.949 56.287 -0.149 0.000 0.931 128 K CB -0.252 32.205 32.500 -0.071 0.000 0.714 128 K HN 0.464 nan 8.250 nan 0.000 0.440 129 R N 0.358 120.832 120.500 -0.044 0.000 2.073 129 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 129 R C 1.746 178.096 176.300 0.083 0.000 1.134 129 R CA 1.938 58.051 56.100 0.023 0.000 0.952 129 R CB -0.090 30.209 30.300 -0.003 0.000 0.850 129 R HN 0.288 nan 8.270 nan 0.000 0.433 130 D N -0.400 120.022 120.400 0.038 0.000 2.178 130 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 130 D C 1.651 178.143 176.300 0.321 0.000 0.974 130 D CA 0.949 55.028 54.000 0.131 0.000 0.841 130 D CB -0.103 40.731 40.800 0.056 0.000 0.953 130 D HN 0.112 nan 8.370 nan 0.000 0.478 131 F N 1.569 121.551 119.950 0.054 0.000 2.146 131 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 131 F C 2.304 178.145 175.800 0.068 0.000 1.096 131 F CA 0.657 58.679 58.000 0.036 0.000 1.275 131 F CB -0.791 38.179 39.000 -0.049 0.000 1.008 131 F HN 0.057 nan 8.300 nan 0.000 0.480 132 E N -1.235 119.126 120.200 0.269 0.000 2.106 132 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 132 E C 2.042 178.733 176.600 0.152 0.000 0.984 132 E CA 1.271 57.773 56.400 0.172 0.000 0.806 132 E CB -0.525 29.256 29.700 0.135 0.000 0.750 132 E HN 0.495 nan 8.360 nan 0.000 0.458 133 Y N 1.480 121.821 120.300 0.069 0.000 2.145 133 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 133 Y C 1.911 177.811 175.900 0.000 0.000 1.145 133 Y CA 1.338 59.458 58.100 0.033 0.000 1.148 133 Y CB -0.209 38.267 38.460 0.028 0.000 0.981 133 Y HN -0.065 nan 8.280 nan 0.000 0.507 134 L N -0.659 120.595 121.223 0.052 0.000 2.046 134 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 134 L C 2.865 179.647 176.870 -0.146 0.000 1.077 134 L CA 1.642 56.376 54.840 -0.176 0.000 0.747 134 L CB -0.831 41.280 42.059 0.087 0.000 0.896 134 L HN 0.301 nan 8.230 nan 0.000 0.432 135 S N -0.531 115.201 115.700 0.053 0.000 2.359 135 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 135 S C 2.132 176.740 174.600 0.014 0.000 1.035 135 S CA 2.234 60.489 58.200 0.092 0.000 1.018 135 S CB -0.320 62.924 63.200 0.072 0.000 0.876 135 S HN 0.665 nan 8.310 nan 0.000 0.448 136 T N 0.325 114.840 114.554 -0.063 0.000 2.821 136 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 136 T C 1.962 176.584 174.700 -0.130 0.000 1.046 136 T CA 0.734 62.785 62.100 -0.081 0.000 1.139 136 T CB -0.445 68.371 68.868 -0.086 0.000 0.871 136 T HN 0.341 nan 8.240 nan 0.000 0.454 137 R N 0.106 120.434 120.500 -0.286 0.000 2.075 137 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 137 R C 2.215 178.456 176.300 -0.098 0.000 1.126 137 R CA 1.167 57.104 56.100 -0.272 0.000 0.963 137 R CB -0.820 29.183 30.300 -0.495 0.000 0.858 137 R HN 0.423 nan 8.270 nan 0.000 0.435 138 F N 1.380 121.239 119.950 -0.151 0.000 2.171 138 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 138 F C 2.643 178.395 175.800 -0.081 0.000 1.090 138 F CA 1.020 58.889 58.000 -0.218 0.000 1.293 138 F CB -0.632 38.195 39.000 -0.288 0.000 1.013 138 F HN -0.071 nan 8.300 nan 0.000 0.486 139 S N -0.403 115.366 115.700 0.116 0.000 2.383 139 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 139 S C 1.948 176.580 174.600 0.053 0.000 1.030 139 S CA 1.263 59.499 58.200 0.061 0.000 1.002 139 S CB -0.387 62.829 63.200 0.028 0.000 0.829 139 S HN 0.492 nan 8.310 nan 0.000 0.467 140 Q N 0.257 120.087 119.800 0.049 0.000 2.084 140 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 140 Q C 2.272 178.313 176.000 0.067 0.000 0.978 140 Q CA 1.645 57.472 55.803 0.040 0.000 0.844 140 Q CB -0.522 28.227 28.738 0.019 0.000 0.898 140 Q HN 0.468 nan 8.270 nan 0.000 0.426 141 T N 1.242 115.875 114.554 0.132 0.000 2.777 141 T HA -0.200 4.149 4.350 -0.000 0.000 0.266 141 T C 1.798 176.560 174.700 0.102 0.000 1.040 141 T CA 1.569 63.764 62.100 0.159 0.000 1.141 141 T CB -0.216 68.864 68.868 0.353 0.000 0.868 141 T HN 0.340 nan 8.240 nan 0.000 0.444 142 Q N 1.598 121.450 119.800 0.086 0.000 2.124 142 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 142 Q C 2.047 178.063 176.000 0.028 0.000 0.977 142 Q CA 1.577 57.405 55.803 0.042 0.000 0.850 142 Q CB -1.101 27.649 28.738 0.019 0.000 0.901 142 Q HN 0.349 nan 8.270 nan 0.000 0.429 143 V N 0.803 120.735 119.914 0.029 0.000 2.358 143 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 143 V C 2.426 178.530 176.094 0.017 0.000 1.047 143 V CA 1.746 64.056 62.300 0.018 0.000 1.035 143 V CB -0.682 31.150 31.823 0.015 0.000 0.658 143 V HN 0.486 nan 8.190 nan 0.000 0.452 144 L N -0.056 121.182 121.223 0.024 0.000 1.989 144 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 144 L C 2.615 179.495 176.870 0.018 0.000 1.071 144 L CA 2.121 56.973 54.840 0.020 0.000 0.749 144 L CB -0.587 41.487 42.059 0.025 0.000 0.890 144 L HN 0.389 nan 8.230 nan 0.000 0.431 145 A N -0.466 122.368 122.820 0.024 0.000 1.902 145 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 145 A C 2.418 180.007 177.584 0.009 0.000 1.181 145 A CA 1.727 53.775 52.037 0.017 0.000 0.623 145 A CB -0.769 18.244 19.000 0.022 0.000 0.818 145 A HN 0.561 nan 8.150 nan 0.000 0.443 146 A N 0.012 122.837 122.820 0.008 0.000 1.877 146 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 146 A C 1.896 179.481 177.584 0.001 0.000 1.186 146 A CA 1.653 53.691 52.037 0.002 0.000 0.620 146 A CB -0.581 18.420 19.000 0.001 0.000 0.822 146 A HN 0.641 nan 8.150 nan 0.000 0.443 147 E N 0.218 120.420 120.200 0.003 0.000 2.274 147 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 147 E C 1.829 178.430 176.600 0.002 0.000 0.996 147 E CA 1.141 57.542 56.400 0.002 0.000 0.840 147 E CB -0.134 29.567 29.700 0.003 0.000 0.772 147 E HN 0.754 nan 8.360 nan 0.000 0.491 148 S N -0.876 114.825 115.700 0.003 0.000 2.556 148 S HA 0.260 4.730 4.470 -0.000 0.000 0.216 148 S C 1.504 176.104 174.600 0.001 0.000 0.970 148 S CA 0.160 58.362 58.200 0.002 0.000 0.912 148 S CB 0.654 63.856 63.200 0.003 0.000 0.790 148 S HN 0.322 nan 8.310 nan 0.000 0.504 149 G N 1.705 110.505 108.800 -0.000 0.000 2.148 149 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 149 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 149 G C -0.100 174.799 174.900 -0.002 0.000 0.981 149 G CA 0.177 45.276 45.100 -0.002 0.000 0.670 149 G HN 0.602 nan 8.290 nan 0.000 0.528 150 D N 0.958 121.358 120.400 0.000 0.000 2.551 150 D HA 0.578 5.218 4.640 -0.000 0.000 0.223 150 D C 1.727 178.026 176.300 -0.002 0.000 1.144 150 D CA 0.634 54.634 54.000 0.001 0.000 1.025 150 D CB 0.049 40.852 40.800 0.005 0.000 1.085 150 D HN 0.449 nan 8.370 nan 0.000 0.506 151 A N 2.458 125.275 122.820 -0.005 0.000 1.908 151 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 151 A C 2.323 179.900 177.584 -0.012 0.000 1.181 151 A CA 1.319 53.351 52.037 -0.009 0.000 0.627 151 A CB -0.447 18.547 19.000 -0.010 0.000 0.818 151 A HN 0.428 nan 8.150 nan 0.000 0.445 152 V N -0.428 119.480 119.914 -0.010 0.000 2.261 152 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 152 V C 2.762 178.847 176.094 -0.014 0.000 1.047 152 V CA 2.559 64.851 62.300 -0.013 0.000 1.015 152 V CB -1.307 30.509 31.823 -0.011 0.000 0.642 152 V HN 0.616 nan 8.190 nan 0.000 0.446 153 T N -0.597 113.954 114.554 -0.006 0.000 2.788 153 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 153 T C 1.794 176.490 174.700 -0.006 0.000 1.044 153 T CA 1.679 63.780 62.100 0.001 0.000 1.139 153 T CB -0.417 68.462 68.868 0.018 0.000 0.867 153 T HN 0.544 nan 8.240 nan 0.000 0.454 154 D N 1.057 121.453 120.400 -0.007 0.000 2.092 154 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 154 D C 2.424 178.704 176.300 -0.033 0.000 0.994 154 D CA 1.652 55.644 54.000 -0.013 0.000 0.828 154 D CB -0.769 40.024 40.800 -0.011 0.000 0.963 154 D HN 0.427 nan 8.370 nan 0.000 0.450 155 G N 0.631 109.410 108.800 -0.034 0.000 2.418 155 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 155 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 155 G C 2.070 176.931 174.900 -0.065 0.000 1.158 155 G CA 0.712 45.785 45.100 -0.046 0.000 0.771 155 G HN 0.379 nan 8.290 nan 0.000 0.545 156 I N 0.115 120.647 120.570 -0.062 0.000 2.142 156 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 156 I C 2.581 178.611 176.117 -0.146 0.000 1.078 156 I CA 0.811 62.059 61.300 -0.086 0.000 1.343 156 I CB -0.184 37.779 38.000 -0.061 0.000 1.046 156 I HN 0.090 nan 8.210 nan 0.000 0.405 157 I N 0.460 120.948 120.570 -0.138 0.000 2.226 157 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 157 I C 2.544 178.518 176.117 -0.237 0.000 1.100 157 I CA 1.715 62.876 61.300 -0.232 0.000 1.374 157 I CB -0.728 37.215 38.000 -0.096 0.000 1.057 157 I HN 0.156 nan 8.210 nan 0.000 0.413 158 T N 0.106 114.577 114.554 -0.138 0.000 2.759 158 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 158 T C 1.552 176.169 174.700 -0.138 0.000 1.042 158 T CA 1.619 63.648 62.100 -0.117 0.000 1.140 158 T CB -0.335 68.488 68.868 -0.075 0.000 0.864 158 T HN 0.301 nan 8.240 nan 0.000 0.455 159 D N 0.938 121.254 120.400 -0.140 0.000 2.117 159 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 159 D C 2.055 178.248 176.300 -0.179 0.000 0.987 159 D CA 0.794 54.715 54.000 -0.132 0.000 0.829 159 D CB -0.350 40.382 40.800 -0.112 0.000 0.961 159 D HN 0.371 nan 8.370 nan 0.000 0.460 160 I N 0.217 120.625 120.570 -0.270 0.000 2.252 160 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 160 I C 2.142 178.048 176.117 -0.351 0.000 1.102 160 I CA 0.343 61.419 61.300 -0.375 0.000 1.385 160 I CB -0.032 37.571 38.000 -0.661 0.000 1.064 160 I HN 0.007 nan 8.210 nan 0.000 0.414 161 L N 0.780 121.814 121.223 -0.315 0.000 2.083 161 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 161 L C 2.579 179.370 176.870 -0.132 0.000 1.083 161 L CA 1.691 56.415 54.840 -0.193 0.000 0.752 161 L CB -1.050 40.930 42.059 -0.131 0.000 0.899 161 L HN 0.187 nan 8.230 nan 0.000 0.433 162 R N -0.872 119.553 120.500 -0.126 0.000 2.066 162 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 162 R C 2.240 178.491 176.300 -0.081 0.000 1.131 162 R CA 2.000 58.047 56.100 -0.088 0.000 0.955 162 R CB -0.254 29.999 30.300 -0.078 0.000 0.851 162 R HN 0.558 nan 8.270 nan 0.000 0.432 163 T N -1.017 113.471 114.554 -0.110 0.000 2.867 163 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 163 T C 2.049 176.662 174.700 -0.144 0.000 1.057 163 T CA 0.944 62.984 62.100 -0.100 0.000 1.136 163 T CB -0.250 68.550 68.868 -0.113 0.000 0.874 163 T HN 0.201 nan 8.240 nan 0.000 0.466 164 L N 0.886 121.986 121.223 -0.205 0.000 2.056 164 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 164 L C 3.184 179.993 176.870 -0.101 0.000 1.078 164 L CA 1.365 56.045 54.840 -0.267 0.000 0.749 164 L CB -1.004 40.924 42.059 -0.217 0.000 0.901 164 L HN 0.496 nan 8.230 nan 0.000 0.433 165 G N -0.332 108.444 108.800 -0.040 0.000 2.440 165 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 165 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 165 G C 1.683 176.653 174.900 0.117 0.000 1.154 165 G CA 0.789 45.909 45.100 0.034 0.000 0.767 165 G HN 0.258 nan 8.290 nan 0.000 0.552 166 K N 0.464 120.927 120.400 0.105 0.000 2.025 166 K HA 0.061 4.381 4.320 -0.000 0.000 0.207 166 K C 2.838 179.609 176.600 0.285 0.000 1.049 166 K CA 1.156 57.584 56.287 0.234 0.000 0.933 166 K CB -0.283 32.313 32.500 0.159 0.000 0.714 166 K HN 0.209 nan 8.250 nan 0.000 0.438 167 A N 1.379 124.294 122.820 0.157 0.000 1.902 167 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 167 A C 2.081 179.798 177.584 0.221 0.000 1.181 167 A CA 1.342 53.496 52.037 0.194 0.000 0.623 167 A CB -0.542 18.486 19.000 0.048 0.000 0.818 167 A HN 0.329 nan 8.150 nan 0.000 0.443 168 I N -2.179 118.513 120.570 0.204 0.000 2.179 168 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 168 I C 2.435 178.664 176.117 0.186 0.000 1.088 168 I CA 1.750 63.173 61.300 0.206 0.000 1.357 168 I CB -0.353 37.753 38.000 0.177 0.000 1.051 168 I HN 0.759 nan 8.210 nan 0.000 0.409 169 W N 1.618 122.953 121.300 0.058 0.000 2.355 169 W HA -0.223 4.437 4.660 -0.000 0.000 0.309 169 W C 2.363 178.912 176.519 0.050 0.000 1.206 169 W CA 1.487 58.858 57.345 0.043 0.000 1.284 169 W CB -0.350 29.126 29.460 0.027 0.000 1.145 169 W HN -0.017 nan 8.180 nan 0.000 0.502 170 M N 0.076 119.464 119.600 -0.352 0.000 2.117 170 M HA -0.217 4.263 4.480 -0.000 0.000 0.262 170 M C 2.230 178.341 176.300 -0.315 0.000 1.065 170 M CA 1.731 56.674 55.300 -0.596 0.000 1.114 170 M CB -0.912 31.527 32.600 -0.268 0.000 1.361 170 M HN 0.087 nan 8.290 nan 0.000 0.408 171 L N -0.501 120.663 121.223 -0.098 0.000 2.046 171 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 171 L C 2.684 179.495 176.870 -0.098 0.000 1.077 171 L CA 1.360 56.167 54.840 -0.055 0.000 0.747 171 L CB -1.205 40.863 42.059 0.015 0.000 0.896 171 L HN 0.401 nan 8.230 nan 0.000 0.432 172 G N -0.520 108.224 108.800 -0.092 0.000 2.418 172 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 172 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 172 G C 1.750 176.578 174.900 -0.119 0.000 1.158 172 G CA 0.814 45.873 45.100 -0.068 0.000 0.771 172 G HN 0.478 nan 8.290 nan 0.000 0.545 173 A N 0.448 123.117 122.820 -0.251 0.000 1.930 173 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 173 A C 2.605 180.083 177.584 -0.177 0.000 1.175 173 A CA 2.615 54.501 52.037 -0.252 0.000 0.627 173 A CB -0.950 17.759 19.000 -0.486 0.000 0.815 173 A HN 0.549 nan 8.150 nan 0.000 0.443 174 T N -2.141 112.305 114.554 -0.180 0.000 3.023 174 T HA 0.107 4.457 4.350 -0.000 0.000 0.266 174 T C 1.590 176.234 174.700 -0.094 0.000 1.093 174 T CA 1.168 63.191 62.100 -0.128 0.000 1.129 174 T CB -0.310 68.484 68.868 -0.123 0.000 0.899 174 T HN 0.289 nan 8.240 nan 0.000 0.491 175 L N -0.019 121.151 121.223 -0.087 0.000 2.529 175 L HA 0.339 4.679 4.340 -0.000 0.000 0.223 175 L C 1.380 178.219 176.870 -0.052 0.000 1.113 175 L CA -0.138 54.661 54.840 -0.068 0.000 0.861 175 L CB -0.163 41.857 42.059 -0.066 0.000 1.012 175 L HN 0.198 nan 8.230 nan 0.000 0.461 176 K N 1.694 122.063 120.400 -0.050 0.000 2.484 176 K HA 0.252 4.572 4.320 -0.000 0.000 0.280 176 K C -0.058 176.526 176.600 -0.027 0.000 1.013 176 K CA 0.013 56.281 56.287 -0.031 0.000 1.029 176 K CB 0.750 33.235 32.500 -0.026 0.000 0.902 176 K HN 0.079 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.809 122.820 -0.018 0.000 2.254 177 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 177 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 177 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486