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_E 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 -0.001 0.000 2.045 28 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 28 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 29 A N 3.428 126.247 122.820 -0.001 0.000 2.024 29 A HA -0.163 4.158 4.320 0.000 0.000 0.220 29 A C 1.954 179.537 177.584 -0.002 0.000 1.164 29 A CA 1.184 53.220 52.037 -0.002 0.000 0.643 29 A CB -0.083 18.916 19.000 -0.002 0.000 0.806 29 A HN 0.571 nan 8.150 nan 0.000 0.451 30 R N -0.753 119.745 120.500 -0.002 0.000 2.153 30 R HA 0.079 4.419 4.340 0.000 0.000 0.218 30 R C 2.390 178.688 176.300 -0.002 0.000 1.072 30 R CA 0.918 57.017 56.100 -0.002 0.000 0.990 30 R CB -0.305 29.994 30.300 -0.002 0.000 0.889 30 R HN 0.503 nan 8.270 nan 0.000 0.452 31 A N 1.344 124.163 122.820 -0.001 0.000 1.872 31 A HA -0.066 4.254 4.320 0.000 0.000 0.214 31 A C 2.108 179.692 177.584 -0.000 0.000 1.187 31 A CA 0.897 52.934 52.037 -0.000 0.000 0.614 31 A CB -0.360 18.641 19.000 0.001 0.000 0.826 31 A HN 0.122 nan 8.150 nan 0.000 0.442 32 I N -0.031 120.539 120.570 -0.001 0.000 2.208 32 I HA -0.308 3.862 4.170 0.000 0.000 0.245 32 I C 2.935 179.050 176.117 -0.003 0.000 1.097 32 I CA 1.165 62.464 61.300 -0.001 0.000 1.363 32 I CB -0.362 37.638 38.000 -0.001 0.000 1.051 32 I HN 0.375 nan 8.210 nan 0.000 0.413 33 A N 0.690 123.507 122.820 -0.005 0.000 1.898 33 A HA -0.089 4.232 4.320 0.000 0.000 0.216 33 A C 2.553 180.131 177.584 -0.011 0.000 1.181 33 A CA 1.656 53.689 52.037 -0.007 0.000 0.620 33 A CB -0.700 18.296 19.000 -0.006 0.000 0.819 33 A HN 0.424 nan 8.150 nan 0.000 0.442 34 A N -0.020 122.794 122.820 -0.010 0.000 1.902 34 A HA -0.059 4.261 4.320 0.000 0.000 0.217 34 A C 2.114 179.687 177.584 -0.019 0.000 1.181 34 A CA 1.487 53.516 52.037 -0.014 0.000 0.623 34 A CB -0.574 18.421 19.000 -0.008 0.000 0.818 34 A HN 0.485 nan 8.150 nan 0.000 0.443 35 I N -0.693 119.872 120.570 -0.009 0.000 2.252 35 I HA -0.305 3.866 4.170 0.000 0.000 0.245 35 I C 2.439 178.547 176.117 -0.015 0.000 1.102 35 I CA 1.021 62.319 61.300 -0.002 0.000 1.385 35 I CB -0.410 37.597 38.000 0.013 0.000 1.064 35 I HN 0.372 nan 8.210 nan 0.000 0.414 36 C N 0.374 119.666 119.300 -0.014 0.000 2.425 36 C HA -0.147 4.314 4.460 0.000 0.000 0.277 36 C C 2.764 177.731 174.990 -0.039 0.000 1.280 36 C CA 0.830 59.837 59.018 -0.018 0.000 1.744 36 C CB -0.848 26.885 27.740 -0.011 0.000 1.989 36 C HN 0.477 nan 8.230 nan 0.000 0.491 37 E N 0.583 120.757 120.200 -0.044 0.000 2.077 37 E HA -0.152 4.198 4.350 0.000 0.000 0.193 37 E C 2.355 178.885 176.600 -0.117 0.000 0.989 37 E CA 1.346 57.712 56.400 -0.058 0.000 0.800 37 E CB -0.286 29.388 29.700 -0.043 0.000 0.746 37 E HN 0.515 nan 8.360 nan 0.000 0.452 38 Q N -0.417 119.290 119.800 -0.155 0.000 2.046 38 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 38 Q C 2.176 177.835 176.000 -0.568 0.000 0.975 38 Q CA 0.854 56.452 55.803 -0.342 0.000 0.836 38 Q CB -0.394 28.210 28.738 -0.224 0.000 0.896 38 Q HN 0.270 nan 8.270 nan 0.000 0.428 39 L N 0.821 121.904 121.223 -0.234 0.000 2.042 39 L HA -0.197 4.143 4.340 0.000 0.000 0.210 39 L C 2.441 179.281 176.870 -0.050 0.000 1.076 39 L CA 1.690 56.499 54.840 -0.052 0.000 0.749 39 L CB -0.676 41.406 42.059 0.037 0.000 0.893 39 L HN 0.156 nan 8.230 nan 0.000 0.432 40 R N -1.121 119.342 120.500 -0.062 0.000 2.091 40 R HA -0.230 4.111 4.340 0.000 0.000 0.238 40 R C 2.227 178.528 176.300 0.001 0.000 1.136 40 R CA 1.598 57.693 56.100 -0.008 0.000 0.959 40 R CB -0.377 29.922 30.300 -0.002 0.000 0.856 40 R HN 0.487 nan 8.270 nan 0.000 0.437 41 Q N -0.176 119.571 119.800 -0.087 0.000 2.119 41 Q HA -0.175 4.166 4.340 0.000 0.000 0.201 41 Q C 1.714 177.721 176.000 0.012 0.000 0.972 41 Q CA 1.336 57.107 55.803 -0.054 0.000 0.847 41 Q CB 0.093 28.758 28.738 -0.121 0.000 0.903 41 Q HN 0.456 nan 8.270 nan 0.000 0.433 42 H N -0.470 118.593 119.070 -0.011 0.000 2.319 42 H HA -0.114 4.442 4.556 0.000 0.000 0.299 42 H C 2.236 177.603 175.328 0.065 0.000 1.092 42 H CA 1.636 57.676 56.048 -0.015 0.000 1.302 42 H CB -0.574 29.258 29.762 0.116 0.000 1.373 42 H HN 0.146 nan 8.280 nan 0.000 0.497 43 V N 1.200 121.213 119.914 0.165 0.000 2.287 43 V HA -0.267 3.853 4.120 0.000 0.000 0.248 43 V C 2.792 178.874 176.094 -0.021 0.000 1.053 43 V CA 1.699 64.029 62.300 0.051 0.000 1.027 43 V CB -1.141 30.642 31.823 -0.067 0.000 0.646 43 V HN 0.507 nan 8.190 nan 0.000 0.447 44 A N -0.123 122.690 122.820 -0.011 0.000 1.877 44 A HA -0.258 4.062 4.320 0.000 0.000 0.216 44 A C 2.030 179.587 177.584 -0.046 0.000 1.186 44 A CA 2.081 54.076 52.037 -0.070 0.000 0.620 44 A CB -0.665 18.445 19.000 0.183 0.000 0.822 44 A HN 0.543 nan 8.150 nan 0.000 0.443 45 D N -0.304 120.136 120.400 0.067 0.000 2.117 45 D HA -0.107 4.533 4.640 0.000 0.000 0.197 45 D C 1.832 178.192 176.300 0.099 0.000 0.987 45 D CA 0.862 54.924 54.000 0.103 0.000 0.829 45 D CB -0.298 40.609 40.800 0.179 0.000 0.961 45 D HN 0.222 nan 8.370 nan 0.000 0.460 46 L N 0.941 122.249 121.223 0.141 0.000 2.046 46 L HA -0.038 4.302 4.340 0.000 0.000 0.208 46 L C 2.546 179.426 176.870 0.017 0.000 1.077 46 L CA 1.623 56.571 54.840 0.180 0.000 0.747 46 L CB -1.508 40.754 42.059 0.338 0.000 0.896 46 L HN 0.056 nan 8.230 nan 0.000 0.432 47 G N -1.219 107.500 108.800 -0.135 0.000 2.446 47 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 47 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 47 G C 1.711 176.524 174.900 -0.145 0.000 1.168 47 G CA 1.098 45.936 45.100 -0.437 0.000 0.771 47 G HN 0.289 nan 8.290 nan 0.000 0.551 48 V N 0.679 120.557 119.914 -0.061 0.000 2.343 48 V HA -0.082 4.038 4.120 0.000 0.000 0.247 48 V C 2.739 178.843 176.094 0.017 0.000 1.051 48 V CA 1.337 63.644 62.300 0.011 0.000 1.036 48 V CB -0.372 31.467 31.823 0.028 0.000 0.654 48 V HN 0.347 nan 8.190 nan 0.000 0.451 49 L N -1.202 120.052 121.223 0.052 0.000 2.083 49 L HA -0.222 4.118 4.340 0.000 0.000 0.209 49 L C 2.483 179.405 176.870 0.087 0.000 1.083 49 L CA 2.023 56.914 54.840 0.085 0.000 0.752 49 L CB -0.432 41.730 42.059 0.172 0.000 0.899 49 L HN 0.466 nan 8.230 nan 0.000 0.433 50 Y N 0.709 120.979 120.300 -0.049 0.000 2.114 50 Y HA -0.317 4.234 4.550 0.000 0.000 0.282 50 Y C 2.322 178.188 175.900 -0.056 0.000 1.165 50 Y CA 2.045 60.107 58.100 -0.063 0.000 1.148 50 Y CB -0.232 38.093 38.460 -0.224 0.000 0.972 50 Y HN 0.103 nan 8.280 nan 0.000 0.504 51 I N -0.256 120.249 120.570 -0.108 0.000 2.500 51 I HA -0.211 3.959 4.170 0.000 0.000 0.252 51 I C 2.470 178.445 176.117 -0.237 0.000 1.142 51 I CA 1.086 62.243 61.300 -0.238 0.000 1.451 51 I CB -0.346 37.592 38.000 -0.104 0.000 1.093 51 I HN 0.147 nan 8.210 nan 0.000 0.430 52 K N 1.390 121.678 120.400 -0.186 0.000 2.057 52 K HA -0.138 4.182 4.320 0.000 0.000 0.207 52 K C 2.136 178.474 176.600 -0.437 0.000 1.049 52 K CA 1.252 57.360 56.287 -0.298 0.000 0.931 52 K CB 0.007 32.389 32.500 -0.195 0.000 0.714 52 K HN 0.246 nan 8.250 nan 0.000 0.440 53 L N -0.125 120.962 121.223 -0.226 0.000 2.131 53 L HA -0.186 4.154 4.340 0.000 0.000 0.210 53 L C 2.129 178.824 176.870 -0.293 0.000 1.092 53 L CA 1.224 55.994 54.840 -0.117 0.000 0.759 53 L CB -0.428 41.660 42.059 0.049 0.000 0.903 53 L HN 0.292 nan 8.230 nan 0.000 0.435 54 H N -0.959 117.723 119.070 -0.648 0.000 2.389 54 H HA -0.133 4.423 4.556 0.000 0.000 0.299 54 H C 2.223 176.896 175.328 -1.092 0.000 1.081 54 H CA 1.377 56.746 56.048 -1.132 0.000 1.345 54 H CB -0.068 28.719 29.762 -1.625 0.000 1.393 54 H HN 0.231 nan 8.280 nan 0.000 0.520 55 N N 0.238 118.622 118.700 -0.526 0.000 2.036 55 N HA -0.212 4.528 4.740 0.000 0.000 0.195 55 N C 1.407 176.901 175.510 -0.027 0.000 1.037 55 N CA 1.644 54.598 53.050 -0.160 0.000 0.855 55 N CB -0.330 38.031 38.487 -0.210 0.000 1.033 55 N HN 0.296 nan 8.380 nan 0.000 0.423 56 Y N 0.466 120.778 120.300 0.020 0.000 2.181 56 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 56 Y C 2.601 178.531 175.900 0.050 0.000 1.146 56 Y CA 1.286 59.425 58.100 0.064 0.000 1.164 56 Y CB -1.438 37.032 38.460 0.017 0.000 0.982 56 Y HN 0.376 nan 8.280 nan 0.000 0.515 57 H N -0.911 118.129 119.070 -0.051 0.000 2.357 57 H HA -0.237 4.320 4.556 0.000 0.000 0.296 57 H C 1.568 176.984 175.328 0.145 0.000 1.108 57 H CA 2.495 58.457 56.048 -0.145 0.000 1.273 57 H CB -0.337 29.146 29.762 -0.464 0.000 1.367 57 H HN 0.234 nan 8.280 nan 0.000 0.498 58 W N -0.535 120.772 121.300 0.011 0.000 2.539 58 W HA 0.067 4.728 4.660 0.000 0.000 0.281 58 W C 1.625 178.053 176.519 -0.152 0.000 1.220 58 W CA 1.004 58.251 57.345 -0.164 0.000 1.332 58 W CB -0.777 28.405 29.460 -0.464 0.000 1.095 58 W HN 0.498 nan 8.180 nan 0.000 0.571 59 H N -0.422 118.928 119.070 0.467 0.000 2.586 59 H HA 0.151 4.708 4.556 0.000 0.000 0.273 59 H C 1.112 176.673 175.328 0.389 0.000 0.997 59 H CA -0.203 56.069 56.048 0.373 0.000 1.177 59 H CB 0.147 30.098 29.762 0.316 0.000 1.471 59 H HN -0.092 nan 8.280 nan 0.000 0.538 60 I N -0.634 120.220 120.570 0.473 0.000 3.060 60 I HA 0.200 4.370 4.170 0.000 0.000 0.285 60 I C -0.399 176.015 176.117 0.495 0.000 1.190 60 I CA -0.778 60.749 61.300 0.378 0.000 1.363 60 I CB 0.410 38.553 38.000 0.240 0.000 1.396 60 I HN 0.013 nan 8.210 nan 0.000 0.607 61 Y N 1.088 121.529 120.300 0.235 0.000 2.609 61 Y HA 0.895 5.445 4.550 0.000 0.000 0.336 61 Y C -0.417 175.559 175.900 0.127 0.000 1.129 61 Y CA -0.643 57.540 58.100 0.139 0.000 1.040 61 Y CB 1.170 39.647 38.460 0.028 0.000 1.310 61 Y HN 1.163 nan 8.280 nan 0.000 0.460 62 G N 1.408 110.325 108.800 0.194 0.000 2.339 62 G HA2 0.045 4.006 3.960 0.000 0.000 0.381 62 G HA3 0.045 4.006 3.960 0.000 0.000 0.381 62 G C -0.621 174.348 174.900 0.115 0.000 1.400 62 G CA -0.439 44.709 45.100 0.081 0.000 1.002 62 G HN 0.879 nan 8.290 nan 0.000 0.633 63 I N 0.372 120.984 120.570 0.069 0.000 2.315 63 I HA -0.084 4.087 4.170 0.000 0.000 0.251 63 I C 2.108 178.269 176.117 0.074 0.000 1.125 63 I CA 1.913 63.251 61.300 0.064 0.000 1.392 63 I CB -0.503 37.518 38.000 0.034 0.000 1.065 63 I HN 0.682 nan 8.210 nan 0.000 0.424 64 E N -0.495 119.738 120.200 0.055 0.000 2.476 64 E HA -0.087 4.263 4.350 0.000 0.000 0.191 64 E C 1.469 178.096 176.600 0.046 0.000 1.064 64 E CA -0.167 56.250 56.400 0.028 0.000 0.866 64 E CB -0.561 29.127 29.700 -0.020 0.000 0.952 64 E HN 0.331 nan 8.360 nan 0.000 0.492 65 F N 2.384 122.322 119.950 -0.020 0.000 2.037 65 F HA -0.422 4.105 4.527 0.000 0.000 0.296 65 F C 2.139 177.942 175.800 0.005 0.000 1.132 65 F CA 2.279 60.272 58.000 -0.011 0.000 1.211 65 F CB -0.150 38.839 39.000 -0.018 0.000 0.951 65 F HN -0.040 nan 8.300 nan 0.000 0.503 66 K N -0.560 119.805 120.400 -0.058 0.000 2.059 66 K HA -0.310 4.010 4.320 0.000 0.000 0.212 66 K C 2.056 178.563 176.600 -0.155 0.000 1.050 66 K CA 2.145 58.350 56.287 -0.137 0.000 0.927 66 K CB -0.235 32.289 32.500 0.040 0.000 0.714 66 K HN 0.364 nan 8.250 nan 0.000 0.447 67 Q N 0.016 119.750 119.800 -0.110 0.000 2.050 67 Q HA -0.100 4.241 4.340 0.000 0.000 0.202 67 Q C 2.085 177.985 176.000 -0.168 0.000 0.980 67 Q CA 1.580 57.314 55.803 -0.116 0.000 0.840 67 Q CB -0.172 28.514 28.738 -0.086 0.000 0.898 67 Q HN 0.150 nan 8.270 nan 0.000 0.424 68 V N -0.079 119.725 119.914 -0.184 0.000 2.453 68 V HA -0.243 3.877 4.120 0.000 0.000 0.247 68 V C 2.085 178.042 176.094 -0.228 0.000 1.048 68 V CA 1.934 64.117 62.300 -0.196 0.000 1.049 68 V CB -0.658 31.074 31.823 -0.151 0.000 0.672 68 V HN 0.437 nan 8.190 nan 0.000 0.457 69 H N 0.987 119.770 119.070 -0.479 0.000 2.319 69 H HA -0.196 4.360 4.556 0.000 0.000 0.299 69 H C 2.276 177.488 175.328 -0.193 0.000 1.092 69 H CA 2.428 58.169 56.048 -0.512 0.000 1.302 69 H CB 0.023 29.179 29.762 -1.009 0.000 1.373 69 H HN 0.517 nan 8.280 nan 0.000 0.497 70 E N -0.635 119.444 120.200 -0.202 0.000 2.107 70 E HA -0.096 4.255 4.350 0.000 0.000 0.191 70 E C 2.153 178.553 176.600 -0.334 0.000 0.982 70 E CA 0.809 57.072 56.400 -0.230 0.000 0.809 70 E CB -0.070 29.546 29.700 -0.140 0.000 0.756 70 E HN 0.353 nan 8.360 nan 0.000 0.459 71 L N 0.774 121.789 121.223 -0.346 0.000 2.046 71 L HA -0.174 4.166 4.340 0.000 0.000 0.208 71 L C 1.895 178.349 176.870 -0.693 0.000 1.077 71 L CA 1.450 55.979 54.840 -0.518 0.000 0.747 71 L CB -0.327 41.447 42.059 -0.476 0.000 0.896 71 L HN 0.118 nan 8.230 nan 0.000 0.432 72 L N -0.008 120.945 121.223 -0.450 0.000 2.079 72 L HA -0.215 4.126 4.340 0.000 0.000 0.210 72 L C 2.617 179.136 176.870 -0.587 0.000 1.081 72 L CA 1.971 56.630 54.840 -0.302 0.000 0.752 72 L CB -1.365 40.645 42.059 -0.083 0.000 0.896 72 L HN 0.570 nan 8.230 nan 0.000 0.433 73 E N -0.336 119.333 120.200 -0.885 0.000 2.072 73 E HA -0.214 4.136 4.350 0.000 0.000 0.191 73 E C 1.948 177.911 176.600 -1.063 0.000 0.985 73 E CA 1.089 56.523 56.400 -1.609 0.000 0.801 73 E CB 0.054 29.097 29.700 -1.094 0.000 0.750 73 E HN 0.523 nan 8.360 nan 0.000 0.452 74 E N -0.528 119.314 120.200 -0.597 0.000 2.085 74 E HA -0.219 4.131 4.350 0.000 0.000 0.194 74 E C 1.973 178.486 176.600 -0.146 0.000 0.994 74 E CA 1.338 57.535 56.400 -0.338 0.000 0.801 74 E CB -0.165 29.353 29.700 -0.303 0.000 0.743 74 E HN 0.375 nan 8.360 nan 0.000 0.453 75 Y N -0.091 120.097 120.300 -0.187 0.000 2.114 75 Y HA -0.253 4.298 4.550 0.000 0.000 0.284 75 Y C 2.393 178.329 175.900 0.060 0.000 1.143 75 Y CA 1.264 59.371 58.100 0.012 0.000 1.135 75 Y CB -1.321 37.229 38.460 0.149 0.000 0.980 75 Y HN 0.306 nan 8.280 nan 0.000 0.499 76 Y N -1.687 118.671 120.300 0.097 0.000 2.421 76 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 76 Y C 2.104 178.119 175.900 0.192 0.000 1.136 76 Y CA 0.206 58.346 58.100 0.067 0.000 1.255 76 Y CB -1.577 36.693 38.460 -0.316 0.000 0.991 76 Y HN -0.111 nan 8.280 nan 0.000 0.552 77 V N 0.018 120.063 119.914 0.218 0.000 2.379 77 V HA -0.240 3.881 4.120 0.000 0.000 0.245 77 V C 2.743 178.936 176.094 0.165 0.000 1.044 77 V CA 2.032 64.461 62.300 0.215 0.000 1.036 77 V CB -0.780 31.057 31.823 0.023 0.000 0.664 77 V HN 0.598 nan 8.190 nan 0.000 0.453 78 S N -0.471 115.302 115.700 0.123 0.000 2.368 78 S HA -0.158 4.312 4.470 0.000 0.000 0.225 78 S C 2.006 176.670 174.600 0.107 0.000 1.030 78 S CA 1.840 60.094 58.200 0.090 0.000 0.999 78 S CB -0.147 63.099 63.200 0.076 0.000 0.844 78 S HN 0.301 nan 8.310 nan 0.000 0.459 79 V N 0.929 120.951 119.914 0.180 0.000 2.343 79 V HA -0.119 4.001 4.120 0.000 0.000 0.247 79 V C 2.752 178.956 176.094 0.184 0.000 1.051 79 V CA 2.296 64.712 62.300 0.195 0.000 1.036 79 V CB -1.155 30.840 31.823 0.287 0.000 0.654 79 V HN 0.594 nan 8.190 nan 0.000 0.451 80 T N -1.194 113.466 114.554 0.177 0.000 2.962 80 T HA -0.181 4.169 4.350 0.000 0.000 0.270 80 T C 1.839 176.619 174.700 0.134 0.000 1.088 80 T CA 1.621 63.725 62.100 0.007 0.000 1.127 80 T CB -0.092 68.654 68.868 -0.203 0.000 0.883 80 T HN 0.663 nan 8.240 nan 0.000 0.493 81 E N 0.036 120.306 120.200 0.117 0.000 2.047 81 E HA -0.047 4.303 4.350 0.000 0.000 0.191 81 E C 2.356 179.000 176.600 0.073 0.000 0.987 81 E CA 0.935 57.385 56.400 0.082 0.000 0.799 81 E CB -0.235 29.495 29.700 0.051 0.000 0.752 81 E HN 0.519 nan 8.360 nan 0.000 0.449 82 A N 0.731 123.592 122.820 0.069 0.000 1.933 82 A HA -0.171 4.149 4.320 0.000 0.000 0.218 82 A C 1.988 179.638 177.584 0.109 0.000 1.175 82 A CA 1.233 53.290 52.037 0.033 0.000 0.628 82 A CB -0.913 18.082 19.000 -0.009 0.000 0.814 82 A HN 0.516 nan 8.150 nan 0.000 0.444 83 F N 1.143 121.092 119.950 -0.002 0.000 2.065 83 F HA -0.258 4.269 4.527 0.000 0.000 0.298 83 F C 1.825 177.616 175.800 -0.015 0.000 1.112 83 F CA 2.445 60.436 58.000 -0.015 0.000 1.212 83 F CB -0.483 38.471 39.000 -0.078 0.000 0.975 83 F HN 0.353 nan 8.300 nan 0.000 0.476 84 D N -0.881 119.558 120.400 0.065 0.000 2.123 84 D HA -0.151 4.489 4.640 0.000 0.000 0.200 84 D C 2.387 178.643 176.300 -0.074 0.000 0.976 84 D CA 1.968 55.930 54.000 -0.063 0.000 0.831 84 D CB -0.221 40.610 40.800 0.051 0.000 0.974 84 D HN 0.453 nan 8.370 nan 0.000 0.469 85 T N -1.464 113.071 114.554 -0.032 0.000 2.821 85 T HA -0.100 4.250 4.350 0.000 0.000 0.267 85 T C 2.190 176.862 174.700 -0.046 0.000 1.046 85 T CA 0.795 62.873 62.100 -0.038 0.000 1.139 85 T CB -0.549 68.298 68.868 -0.035 0.000 0.871 85 T HN 0.167 nan 8.240 nan 0.000 0.454 86 I N 1.692 122.237 120.570 -0.042 0.000 2.252 86 I HA -0.034 4.137 4.170 0.000 0.000 0.245 86 I C 3.229 179.317 176.117 -0.047 0.000 1.102 86 I CA 1.050 62.344 61.300 -0.010 0.000 1.385 86 I CB -0.599 37.444 38.000 0.072 0.000 1.064 86 I HN 0.363 nan 8.210 nan 0.000 0.414 87 A N 0.415 123.150 122.820 -0.141 0.000 1.908 87 A HA -0.241 4.079 4.320 0.000 0.000 0.218 87 A C 2.175 179.700 177.584 -0.098 0.000 1.181 87 A CA 1.761 53.695 52.037 -0.171 0.000 0.627 87 A CB -0.560 18.234 19.000 -0.344 0.000 0.818 87 A HN 0.437 nan 8.150 nan 0.000 0.445 88 E N -1.250 118.900 120.200 -0.084 0.000 2.208 88 E HA -0.153 4.197 4.350 0.000 0.000 0.193 88 E C 2.216 178.796 176.600 -0.033 0.000 0.988 88 E CA 0.807 57.177 56.400 -0.051 0.000 0.828 88 E CB -0.022 29.653 29.700 -0.042 0.000 0.763 88 E HN 0.441 nan 8.360 nan 0.000 0.478 89 R N 0.930 121.413 120.500 -0.028 0.000 2.090 89 R HA -0.098 4.242 4.340 0.000 0.000 0.228 89 R C 2.006 178.301 176.300 -0.010 0.000 1.110 89 R CA 0.799 56.891 56.100 -0.014 0.000 0.973 89 R CB -0.654 29.643 30.300 -0.004 0.000 0.869 89 R HN 0.143 nan 8.270 nan 0.000 0.440 90 L N 0.302 121.517 121.223 -0.013 0.000 2.046 90 L HA -0.058 4.283 4.340 0.000 0.000 0.208 90 L C 1.964 178.826 176.870 -0.014 0.000 1.077 90 L CA 1.711 56.545 54.840 -0.011 0.000 0.747 90 L CB -0.574 41.475 42.059 -0.016 0.000 0.896 90 L HN 0.275 nan 8.230 nan 0.000 0.432 91 L N -1.256 119.955 121.223 -0.021 0.000 2.046 91 L HA -0.255 4.085 4.340 0.000 0.000 0.208 91 L C 2.572 179.434 176.870 -0.013 0.000 1.077 91 L CA 1.365 56.194 54.840 -0.018 0.000 0.747 91 L CB -0.597 41.449 42.059 -0.022 0.000 0.896 91 L HN 0.371 nan 8.230 nan 0.000 0.432 92 Q N -0.070 119.722 119.800 -0.013 0.000 2.170 92 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 92 Q C 2.043 178.038 176.000 -0.007 0.000 0.976 92 Q CA 1.089 56.886 55.803 -0.010 0.000 0.858 92 Q CB -0.109 28.623 28.738 -0.010 0.000 0.907 92 Q HN 0.525 nan 8.270 nan 0.000 0.433 93 L N -0.378 120.841 121.223 -0.006 0.000 2.650 93 L HA 0.069 4.409 4.340 0.000 0.000 0.235 93 L C 1.045 177.912 176.870 -0.005 0.000 1.149 93 L CA 0.455 55.292 54.840 -0.004 0.000 0.887 93 L CB -0.289 41.769 42.059 -0.002 0.000 1.021 93 L HN 0.481 nan 8.230 nan 0.000 0.441 94 G N -0.460 108.336 108.800 -0.006 0.000 2.176 94 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 94 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 94 G C 0.316 175.213 174.900 -0.006 0.000 0.979 94 G CA 0.071 45.167 45.100 -0.006 0.000 0.641 94 G HN 0.517 nan 8.290 nan 0.000 0.530 95 A N -0.565 122.251 122.820 -0.007 0.000 2.248 95 A HA 0.848 5.168 4.320 0.000 0.000 0.316 95 A C 0.227 177.806 177.584 -0.008 0.000 1.101 95 A CA -0.295 51.738 52.037 -0.007 0.000 0.875 95 A CB 0.726 19.722 19.000 -0.006 0.000 1.207 95 A HN 0.417 nan 8.150 nan 0.000 0.504 96 Q N -0.252 119.544 119.800 -0.007 0.000 2.274 96 Q HA 0.578 4.918 4.340 0.000 0.000 0.260 96 Q C -0.464 175.533 176.000 -0.005 0.000 0.974 96 Q CA -0.746 55.052 55.803 -0.008 0.000 0.876 96 Q CB 2.086 30.820 28.738 -0.006 0.000 1.297 96 Q HN 0.825 nan 8.270 nan 0.000 0.446 97 A N 3.270 126.085 122.820 -0.008 0.000 2.327 97 A HA 0.520 4.840 4.320 0.000 0.000 0.283 97 A C -2.106 175.496 177.584 0.030 0.000 1.127 97 A CA -1.337 50.699 52.037 -0.001 0.000 0.810 97 A CB -0.096 18.881 19.000 -0.039 0.000 1.066 97 A HN 0.457 nan 8.150 nan 0.000 0.492 98 P HA 0.288 nan 4.420 nan 0.000 0.267 98 P C -0.442 176.918 177.300 0.099 0.000 1.205 98 P CA 0.270 63.425 63.100 0.093 0.000 0.765 98 P CB 1.170 33.001 31.700 0.219 0.000 0.828 99 A N 2.188 124.953 122.820 -0.091 0.000 3.308 99 A HA 0.524 4.844 4.320 0.000 0.000 0.275 99 A C -0.036 177.407 177.584 -0.236 0.000 0.950 99 A CA -0.247 51.743 52.037 -0.079 0.000 0.987 99 A CB -0.155 18.852 19.000 0.012 0.000 1.146 99 A HN 0.604 nan 8.150 nan 0.000 0.488 100 S N -1.127 114.201 115.700 -0.620 0.000 2.558 100 S HA 0.471 4.941 4.470 0.000 0.000 0.277 100 S C 0.572 174.784 174.600 -0.647 0.000 1.143 100 S CA -0.552 57.390 58.200 -0.430 0.000 0.865 100 S CB 0.576 63.635 63.200 -0.237 0.000 1.102 100 S HN 0.181 nan 8.310 nan 0.000 0.454 101 M N 1.714 121.166 119.600 -0.246 0.000 2.213 101 M HA -0.036 4.444 4.480 0.000 0.000 0.263 101 M C 2.495 178.763 176.300 -0.054 0.000 1.062 101 M CA 1.984 57.252 55.300 -0.052 0.000 1.105 101 M CB -0.823 31.805 32.600 0.048 0.000 1.385 101 M HN 0.937 nan 8.290 nan 0.000 0.417 102 A N 0.793 123.560 122.820 -0.088 0.000 1.883 102 A HA -0.205 4.115 4.320 0.000 0.000 0.217 102 A C 1.942 179.498 177.584 -0.047 0.000 1.186 102 A CA 1.942 53.951 52.037 -0.048 0.000 0.624 102 A CB -0.714 18.256 19.000 -0.049 0.000 0.822 102 A HN 0.554 nan 8.150 nan 0.000 0.444 103 E N -1.286 118.837 120.200 -0.128 0.000 2.077 103 E HA -0.193 4.157 4.350 0.000 0.000 0.193 103 E C 1.918 178.555 176.600 0.061 0.000 0.989 103 E CA 1.400 57.754 56.400 -0.077 0.000 0.800 103 E CB -0.352 29.258 29.700 -0.151 0.000 0.746 103 E HN 0.753 nan 8.360 nan 0.000 0.452 104 Y N 0.840 121.176 120.300 0.059 0.000 2.145 104 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 104 Y C 2.205 178.137 175.900 0.053 0.000 1.145 104 Y CA 0.650 58.794 58.100 0.073 0.000 1.148 104 Y CB -0.790 37.727 38.460 0.096 0.000 0.981 104 Y HN 0.029 nan 8.280 nan 0.000 0.507 105 L N -0.913 120.426 121.223 0.194 0.000 2.191 105 L HA -0.183 4.158 4.340 0.000 0.000 0.212 105 L C 2.480 179.399 176.870 0.082 0.000 1.103 105 L CA 1.042 55.950 54.840 0.113 0.000 0.769 105 L CB -0.652 41.452 42.059 0.074 0.000 0.908 105 L HN 0.196 nan 8.230 nan 0.000 0.438 106 A N -0.476 122.390 122.820 0.078 0.000 2.021 106 A HA 0.018 4.338 4.320 0.000 0.000 0.216 106 A C 2.115 179.738 177.584 0.065 0.000 1.163 106 A CA 0.843 52.913 52.037 0.055 0.000 0.676 106 A CB -0.154 18.868 19.000 0.037 0.000 0.818 106 A HN 0.368 nan 8.150 nan 0.000 0.453 107 L N -1.155 120.127 121.223 0.098 0.000 2.357 107 L HA 0.121 4.462 4.340 0.000 0.000 0.211 107 L C 1.389 178.315 176.870 0.093 0.000 1.075 107 L CA 0.136 55.032 54.840 0.094 0.000 0.830 107 L CB -0.076 42.055 42.059 0.119 0.000 0.996 107 L HN 0.287 nan 8.230 nan 0.000 0.467 108 S N 0.300 116.065 115.700 0.108 0.000 2.549 108 S HA 0.167 4.637 4.470 0.000 0.000 0.286 108 S C 1.110 175.739 174.600 0.049 0.000 1.314 108 S CA 0.098 58.350 58.200 0.088 0.000 1.062 108 S CB 1.217 64.466 63.200 0.081 0.000 0.865 108 S HN 0.322 nan 8.310 nan 0.000 0.498 109 G N 4.074 112.904 108.800 0.048 0.000 3.233 109 G HA2 0.286 4.247 3.960 0.000 0.000 0.234 109 G HA3 0.286 4.247 3.960 0.000 0.000 0.234 109 G C 0.109 174.814 174.900 -0.326 0.000 1.137 109 G CA -0.254 44.817 45.100 -0.049 0.000 0.763 109 G HN 0.677 nan 8.290 nan 0.000 0.549 110 I N 1.730 122.171 120.570 -0.215 0.000 2.354 110 I HA 0.468 4.638 4.170 0.000 0.000 0.292 110 I C 0.433 176.483 176.117 -0.111 0.000 0.989 110 I CA -0.946 60.212 61.300 -0.237 0.000 1.188 110 I CB 1.937 39.858 38.000 -0.130 0.000 1.342 110 I HN 0.021 nan 8.210 nan 0.000 0.457 111 A N 6.440 129.196 122.820 -0.107 0.000 2.388 111 A HA 0.307 4.627 4.320 0.000 0.000 0.257 111 A C 0.144 177.710 177.584 -0.030 0.000 1.095 111 A CA -0.376 51.630 52.037 -0.052 0.000 0.791 111 A CB 0.222 19.195 19.000 -0.044 0.000 1.029 111 A HN 0.743 nan 8.150 nan 0.000 0.489 112 E N 0.647 120.837 120.200 -0.016 0.000 2.373 112 E HA 0.188 4.539 4.350 0.000 0.000 0.263 112 E C -0.555 176.035 176.600 -0.016 0.000 1.073 112 E CA -0.390 55.998 56.400 -0.019 0.000 0.894 112 E CB 0.748 30.446 29.700 -0.004 0.000 1.008 112 E HN 0.631 nan 8.360 nan 0.000 0.420 113 E N 1.141 121.314 120.200 -0.045 0.000 2.180 113 E HA 0.010 4.360 4.350 0.000 0.000 0.283 113 E C 0.414 177.016 176.600 0.004 0.000 1.061 113 E CA 0.021 56.408 56.400 -0.021 0.000 0.861 113 E CB 0.677 30.296 29.700 -0.134 0.000 1.056 113 E HN 0.531 nan 8.360 nan 0.000 0.407 114 T N 0.581 115.150 114.554 0.024 0.000 3.051 114 T HA 0.011 4.361 4.350 0.000 0.000 0.255 114 T C 0.541 175.253 174.700 0.019 0.000 1.085 114 T CA 0.181 62.294 62.100 0.021 0.000 1.109 114 T CB -0.245 68.634 68.868 0.018 0.000 0.921 114 T HN 0.537 nan 8.240 nan 0.000 0.488 115 E N 1.125 121.348 120.200 0.038 0.000 2.283 115 E HA 0.591 4.941 4.350 0.000 0.000 0.271 115 E C -1.036 175.575 176.600 0.017 0.000 1.031 115 E CA -1.050 55.368 56.400 0.029 0.000 0.868 115 E CB 1.007 30.741 29.700 0.056 0.000 1.094 115 E HN -0.051 nan 8.360 nan 0.000 0.401 116 K N 0.552 120.911 120.400 -0.067 0.000 2.313 116 K HA 0.266 4.587 4.320 0.000 0.000 0.235 116 K C -1.197 175.391 176.600 -0.019 0.000 1.035 116 K CA -0.876 55.265 56.287 -0.242 0.000 0.868 116 K CB 1.141 33.286 32.500 -0.591 0.000 1.232 116 K HN 0.758 nan 8.250 nan 0.000 0.459 117 E N 0.814 121.076 120.200 0.104 0.000 5.041 117 E HA -0.223 4.128 4.350 0.000 0.000 0.185 117 E C -1.454 175.341 176.600 0.325 0.000 1.775 117 E CA 0.147 56.685 56.400 0.231 0.000 1.128 117 E CB -0.504 29.235 29.700 0.065 0.000 1.025 117 E HN 0.526 nan 8.360 nan 0.000 0.332 118 I N 3.381 124.208 120.570 0.429 0.000 2.769 118 I HA 0.444 4.614 4.170 0.000 0.000 0.298 118 I C 0.341 176.481 176.117 0.039 0.000 1.128 118 I CA -0.079 61.384 61.300 0.272 0.000 1.031 118 I CB 1.817 39.955 38.000 0.231 0.000 1.235 118 I HN 0.503 nan 8.210 nan 0.000 0.423 119 T N 3.396 117.866 114.554 -0.141 0.000 2.856 119 T HA 0.267 4.617 4.350 0.000 0.000 0.306 119 T C 1.291 175.828 174.700 -0.271 0.000 1.062 119 T CA -0.289 61.557 62.100 -0.423 0.000 1.083 119 T CB 1.035 69.746 68.868 -0.262 0.000 0.984 119 T HN 0.525 nan 8.240 nan 0.000 0.542 120 I N 1.701 122.102 120.570 -0.281 0.000 2.179 120 I HA -0.163 4.007 4.170 0.000 0.000 0.242 120 I C 2.755 178.771 176.117 -0.169 0.000 1.088 120 I CA 1.603 62.797 61.300 -0.177 0.000 1.357 120 I CB -0.509 37.411 38.000 -0.133 0.000 1.051 120 I HN 0.751 nan 8.210 nan 0.000 0.409 121 V N -2.824 116.998 119.914 -0.153 0.000 2.490 121 V HA -0.228 3.893 4.120 0.000 0.000 0.250 121 V C 2.379 178.385 176.094 -0.146 0.000 1.061 121 V CA 2.148 64.369 62.300 -0.130 0.000 1.064 121 V CB -0.830 30.933 31.823 -0.099 0.000 0.670 121 V HN 0.342 nan 8.190 nan 0.000 0.461 122 S N 0.436 116.045 115.700 -0.151 0.000 2.383 122 S HA -0.001 4.469 4.470 0.000 0.000 0.227 122 S C 2.158 176.606 174.600 -0.253 0.000 1.026 122 S CA 1.482 59.592 58.200 -0.149 0.000 0.981 122 S CB -0.491 62.651 63.200 -0.097 0.000 0.818 122 S HN 0.934 nan 8.310 nan 0.000 0.472 123 A N 1.467 124.079 122.820 -0.345 0.000 1.873 123 A HA 0.065 4.385 4.320 0.000 0.000 0.215 123 A C 2.131 179.354 177.584 -0.602 0.000 1.186 123 A CA 1.235 52.840 52.037 -0.721 0.000 0.616 123 A CB -0.775 17.855 19.000 -0.617 0.000 0.823 123 A HN 0.548 nan 8.150 nan 0.000 0.442 124 L N -0.757 120.264 121.223 -0.336 0.000 2.083 124 L HA -0.195 4.145 4.340 0.000 0.000 0.209 124 L C 3.085 179.823 176.870 -0.221 0.000 1.083 124 L CA 1.031 55.729 54.840 -0.236 0.000 0.752 124 L CB -0.625 41.346 42.059 -0.147 0.000 0.899 124 L HN 0.450 nan 8.230 nan 0.000 0.433 125 A N 0.298 123.002 122.820 -0.194 0.000 1.933 125 A HA -0.203 4.117 4.320 0.000 0.000 0.218 125 A C 2.392 179.885 177.584 -0.152 0.000 1.175 125 A CA 1.475 53.427 52.037 -0.141 0.000 0.628 125 A CB -0.423 18.512 19.000 -0.108 0.000 0.814 125 A HN 0.341 nan 8.150 nan 0.000 0.444 126 R N -0.448 119.928 120.500 -0.207 0.000 2.075 126 R HA -0.087 4.253 4.340 0.000 0.000 0.232 126 R C 2.199 178.399 176.300 -0.166 0.000 1.126 126 R CA 1.528 57.535 56.100 -0.154 0.000 0.963 126 R CB -0.715 29.503 30.300 -0.137 0.000 0.858 126 R HN 0.591 nan 8.270 nan 0.000 0.435 127 V N -0.046 119.696 119.914 -0.287 0.000 2.427 127 V HA -0.186 3.934 4.120 0.000 0.000 0.248 127 V C 2.189 177.923 176.094 -0.600 0.000 1.051 127 V CA 1.780 63.804 62.300 -0.460 0.000 1.048 127 V CB -0.500 30.973 31.823 -0.583 0.000 0.666 127 V HN 0.196 nan 8.190 nan 0.000 0.456 128 K N 0.283 120.469 120.400 -0.356 0.000 2.057 128 K HA -0.214 4.106 4.320 0.000 0.000 0.207 128 K C 2.549 179.125 176.600 -0.039 0.000 1.049 128 K CA 1.809 57.995 56.287 -0.167 0.000 0.931 128 K CB -0.273 32.179 32.500 -0.080 0.000 0.714 128 K HN 0.481 nan 8.250 nan 0.000 0.440 129 R N 0.347 120.818 120.500 -0.049 0.000 2.081 129 R HA -0.128 4.212 4.340 0.000 0.000 0.235 129 R C 1.606 177.955 176.300 0.082 0.000 1.131 129 R CA 1.968 58.080 56.100 0.021 0.000 0.960 129 R CB -0.075 30.224 30.300 -0.002 0.000 0.856 129 R HN 0.280 nan 8.270 nan 0.000 0.436 130 D N -0.388 120.034 120.400 0.038 0.000 2.178 130 D HA -0.146 4.494 4.640 0.000 0.000 0.202 130 D C 1.656 178.150 176.300 0.324 0.000 0.974 130 D CA 0.906 54.987 54.000 0.135 0.000 0.841 130 D CB -0.116 40.721 40.800 0.062 0.000 0.953 130 D HN 0.135 nan 8.370 nan 0.000 0.478 131 F N 1.567 121.552 119.950 0.058 0.000 2.186 131 F HA -0.038 4.489 4.527 0.000 0.000 0.299 131 F C 2.299 178.141 175.800 0.069 0.000 1.090 131 F CA 0.657 58.680 58.000 0.038 0.000 1.307 131 F CB -0.767 38.205 39.000 -0.048 0.000 1.019 131 F HN 0.054 nan 8.300 nan 0.000 0.489 132 E N -1.179 119.183 120.200 0.270 0.000 2.072 132 E HA -0.259 4.092 4.350 0.000 0.000 0.191 132 E C 2.054 178.745 176.600 0.152 0.000 0.985 132 E CA 1.292 57.796 56.400 0.173 0.000 0.801 132 E CB -0.542 29.239 29.700 0.135 0.000 0.750 132 E HN 0.487 nan 8.360 nan 0.000 0.452 133 Y N 1.535 121.878 120.300 0.071 0.000 2.145 133 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 133 Y C 1.937 177.837 175.900 0.001 0.000 1.145 133 Y CA 1.419 59.539 58.100 0.034 0.000 1.148 133 Y CB -0.225 38.252 38.460 0.029 0.000 0.981 133 Y HN -0.058 nan 8.280 nan 0.000 0.507 134 L N -0.626 120.615 121.223 0.029 0.000 2.083 134 L HA -0.245 4.095 4.340 0.000 0.000 0.209 134 L C 2.868 179.638 176.870 -0.167 0.000 1.083 134 L CA 1.645 56.362 54.840 -0.204 0.000 0.752 134 L CB -0.807 41.300 42.059 0.080 0.000 0.899 134 L HN 0.308 nan 8.230 nan 0.000 0.433 135 S N -0.599 115.128 115.700 0.045 0.000 2.359 135 S HA -0.217 4.253 4.470 0.000 0.000 0.224 135 S C 2.130 176.737 174.600 0.012 0.000 1.035 135 S CA 2.143 60.399 58.200 0.092 0.000 1.018 135 S CB -0.292 62.954 63.200 0.076 0.000 0.876 135 S HN 0.664 nan 8.310 nan 0.000 0.448 136 T N 0.197 114.710 114.554 -0.067 0.000 2.777 136 T HA -0.004 4.347 4.350 0.000 0.000 0.266 136 T C 1.998 176.619 174.700 -0.131 0.000 1.040 136 T CA 0.640 62.692 62.100 -0.080 0.000 1.141 136 T CB -0.391 68.427 68.868 -0.083 0.000 0.868 136 T HN 0.222 nan 8.240 nan 0.000 0.444 137 R N 0.596 120.918 120.500 -0.296 0.000 2.073 137 R HA 0.083 4.423 4.340 0.000 0.000 0.234 137 R C 2.172 178.418 176.300 -0.091 0.000 1.134 137 R CA 1.028 56.958 56.100 -0.284 0.000 0.952 137 R CB -1.328 28.649 30.300 -0.538 0.000 0.850 137 R HN 0.459 nan 8.270 nan 0.000 0.433 138 F N 1.260 121.133 119.950 -0.128 0.000 2.171 138 F HA -0.095 4.432 4.527 0.000 0.000 0.300 138 F C 2.586 178.346 175.800 -0.066 0.000 1.090 138 F CA 1.013 58.899 58.000 -0.190 0.000 1.293 138 F CB -0.716 38.119 39.000 -0.276 0.000 1.013 138 F HN -0.049 nan 8.300 nan 0.000 0.486 139 S N -0.410 115.364 115.700 0.123 0.000 2.383 139 S HA -0.237 4.233 4.470 0.000 0.000 0.229 139 S C 1.947 176.582 174.600 0.057 0.000 1.030 139 S CA 1.256 59.496 58.200 0.066 0.000 1.002 139 S CB -0.391 62.829 63.200 0.032 0.000 0.829 139 S HN 0.491 nan 8.310 nan 0.000 0.467 140 Q N 0.280 120.111 119.800 0.051 0.000 2.084 140 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 140 Q C 2.281 178.321 176.000 0.067 0.000 0.978 140 Q CA 1.653 57.480 55.803 0.040 0.000 0.844 140 Q CB -0.531 28.217 28.738 0.017 0.000 0.898 140 Q HN 0.463 nan 8.270 nan 0.000 0.426 141 T N 1.249 115.882 114.554 0.132 0.000 2.777 141 T HA -0.204 4.146 4.350 0.000 0.000 0.266 141 T C 1.801 176.564 174.700 0.105 0.000 1.040 141 T CA 1.586 63.781 62.100 0.158 0.000 1.141 141 T CB -0.226 68.854 68.868 0.353 0.000 0.868 141 T HN 0.351 nan 8.240 nan 0.000 0.444 142 Q N 1.590 121.445 119.800 0.092 0.000 2.124 142 Q HA -0.045 4.296 4.340 0.000 0.000 0.202 142 Q C 2.042 178.060 176.000 0.030 0.000 0.977 142 Q CA 1.592 57.423 55.803 0.046 0.000 0.850 142 Q CB -1.102 27.651 28.738 0.024 0.000 0.901 142 Q HN 0.350 nan 8.270 nan 0.000 0.429 143 V N 0.838 120.771 119.914 0.031 0.000 2.307 143 V HA -0.222 3.898 4.120 0.000 0.000 0.245 143 V C 2.463 178.568 176.094 0.018 0.000 1.045 143 V CA 1.763 64.075 62.300 0.019 0.000 1.024 143 V CB -0.621 31.212 31.823 0.017 0.000 0.651 143 V HN 0.409 nan 8.190 nan 0.000 0.449 144 L N 0.040 121.278 121.223 0.025 0.000 2.012 144 L HA -0.197 4.143 4.340 0.000 0.000 0.210 144 L C 2.767 179.648 176.870 0.018 0.000 1.073 144 L CA 1.827 56.679 54.840 0.020 0.000 0.748 144 L CB -0.896 41.177 42.059 0.023 0.000 0.891 144 L HN 0.383 nan 8.230 nan 0.000 0.431 145 A N -0.089 122.745 122.820 0.024 0.000 1.902 145 A HA -0.163 4.158 4.320 0.000 0.000 0.217 145 A C 2.514 180.104 177.584 0.010 0.000 1.181 145 A CA 1.763 53.811 52.037 0.018 0.000 0.623 145 A CB -0.647 18.367 19.000 0.023 0.000 0.818 145 A HN 0.430 nan 8.150 nan 0.000 0.443 146 A N -0.049 122.776 122.820 0.009 0.000 1.873 146 A HA -0.161 4.159 4.320 0.000 0.000 0.215 146 A C 1.897 179.482 177.584 0.002 0.000 1.186 146 A CA 1.574 53.613 52.037 0.003 0.000 0.616 146 A CB -0.529 18.472 19.000 0.002 0.000 0.823 146 A HN 0.633 nan 8.150 nan 0.000 0.442 147 E N 0.241 120.443 120.200 0.004 0.000 2.208 147 E HA -0.097 4.253 4.350 0.000 0.000 0.193 147 E C 1.865 178.466 176.600 0.002 0.000 0.988 147 E CA 1.175 57.577 56.400 0.003 0.000 0.828 147 E CB -0.131 29.571 29.700 0.004 0.000 0.763 147 E HN 0.750 nan 8.360 nan 0.000 0.478 148 S N -0.903 114.799 115.700 0.003 0.000 2.556 148 S HA 0.250 4.720 4.470 0.000 0.000 0.216 148 S C 1.520 176.121 174.600 0.001 0.000 0.970 148 S CA 0.202 58.403 58.200 0.002 0.000 0.912 148 S CB 0.657 63.859 63.200 0.004 0.000 0.790 148 S HN 0.326 nan 8.310 nan 0.000 0.504 149 G N 1.690 110.490 108.800 0.001 0.000 2.162 149 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 149 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 149 G C -0.077 174.823 174.900 -0.001 0.000 0.976 149 G CA 0.175 45.274 45.100 -0.001 0.000 0.655 149 G HN 0.606 nan 8.290 nan 0.000 0.533 150 D N 1.041 121.442 120.400 0.001 0.000 2.600 150 D HA 0.569 5.209 4.640 0.000 0.000 0.226 150 D C 1.752 178.051 176.300 -0.001 0.000 1.119 150 D CA 0.689 54.689 54.000 0.001 0.000 1.051 150 D CB 0.013 40.816 40.800 0.005 0.000 1.106 150 D HN 0.472 nan 8.370 nan 0.000 0.491 151 A N 2.418 125.236 122.820 -0.004 0.000 1.892 151 A HA -0.193 4.128 4.320 0.000 0.000 0.218 151 A C 2.345 179.923 177.584 -0.011 0.000 1.188 151 A CA 1.439 53.471 52.037 -0.008 0.000 0.631 151 A CB -0.522 18.473 19.000 -0.009 0.000 0.822 151 A HN 0.425 nan 8.150 nan 0.000 0.447 152 V N -0.428 119.480 119.914 -0.010 0.000 2.255 152 V HA -0.258 3.862 4.120 0.000 0.000 0.247 152 V C 2.760 178.846 176.094 -0.014 0.000 1.051 152 V CA 2.580 64.872 62.300 -0.013 0.000 1.018 152 V CB -1.319 30.497 31.823 -0.011 0.000 0.641 152 V HN 0.624 nan 8.190 nan 0.000 0.445 153 T N -0.646 113.905 114.554 -0.005 0.000 2.788 153 T HA -0.219 4.132 4.350 0.000 0.000 0.268 153 T C 1.792 176.489 174.700 -0.005 0.000 1.044 153 T CA 1.635 63.737 62.100 0.002 0.000 1.139 153 T CB -0.409 68.470 68.868 0.019 0.000 0.867 153 T HN 0.550 nan 8.240 nan 0.000 0.454 154 D N 1.095 121.492 120.400 -0.006 0.000 2.092 154 D HA -0.084 4.556 4.640 0.000 0.000 0.193 154 D C 2.432 178.714 176.300 -0.031 0.000 0.994 154 D CA 1.665 55.658 54.000 -0.012 0.000 0.828 154 D CB -0.771 40.023 40.800 -0.010 0.000 0.963 154 D HN 0.422 nan 8.370 nan 0.000 0.450 155 G N 0.722 109.502 108.800 -0.033 0.000 2.418 155 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 155 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 155 G C 2.079 176.940 174.900 -0.064 0.000 1.158 155 G CA 0.798 45.872 45.100 -0.044 0.000 0.771 155 G HN 0.386 nan 8.290 nan 0.000 0.545 156 I N 0.133 120.666 120.570 -0.061 0.000 2.142 156 I HA -0.162 4.008 4.170 0.000 0.000 0.240 156 I C 2.585 178.616 176.117 -0.143 0.000 1.078 156 I CA 0.819 62.068 61.300 -0.085 0.000 1.343 156 I CB -0.206 37.757 38.000 -0.062 0.000 1.046 156 I HN 0.088 nan 8.210 nan 0.000 0.405 157 I N 0.492 120.981 120.570 -0.133 0.000 2.226 157 I HA -0.248 3.922 4.170 0.000 0.000 0.245 157 I C 2.559 178.537 176.117 -0.231 0.000 1.100 157 I CA 1.712 62.877 61.300 -0.225 0.000 1.374 157 I CB -0.784 37.162 38.000 -0.091 0.000 1.057 157 I HN 0.159 nan 8.210 nan 0.000 0.413 158 T N 0.148 114.622 114.554 -0.134 0.000 2.720 158 T HA -0.195 4.155 4.350 0.000 0.000 0.268 158 T C 1.571 176.190 174.700 -0.136 0.000 1.037 158 T CA 1.683 63.715 62.100 -0.113 0.000 1.144 158 T CB -0.346 68.480 68.868 -0.072 0.000 0.864 158 T HN 0.302 nan 8.240 nan 0.000 0.444 159 D N 0.873 121.191 120.400 -0.137 0.000 2.123 159 D HA -0.023 4.618 4.640 0.000 0.000 0.196 159 D C 2.039 178.231 176.300 -0.179 0.000 0.992 159 D CA 0.811 54.732 54.000 -0.131 0.000 0.833 159 D CB -0.343 40.390 40.800 -0.112 0.000 0.954 159 D HN 0.382 nan 8.370 nan 0.000 0.455 160 I N 0.163 120.570 120.570 -0.271 0.000 2.315 160 I HA -0.216 3.954 4.170 0.000 0.000 0.248 160 I C 2.135 178.041 176.117 -0.352 0.000 1.117 160 I CA 0.298 61.372 61.300 -0.377 0.000 1.404 160 I CB -0.017 37.584 38.000 -0.665 0.000 1.071 160 I HN 0.003 nan 8.210 nan 0.000 0.419 161 L N 0.807 121.841 121.223 -0.314 0.000 2.083 161 L HA -0.193 4.148 4.340 0.000 0.000 0.209 161 L C 2.586 179.379 176.870 -0.129 0.000 1.083 161 L CA 1.700 56.426 54.840 -0.190 0.000 0.752 161 L CB -1.070 40.913 42.059 -0.126 0.000 0.899 161 L HN 0.194 nan 8.230 nan 0.000 0.433 162 R N -0.854 119.572 120.500 -0.123 0.000 2.073 162 R HA -0.168 4.172 4.340 0.000 0.000 0.234 162 R C 2.247 178.500 176.300 -0.078 0.000 1.134 162 R CA 2.038 58.087 56.100 -0.084 0.000 0.952 162 R CB -0.257 29.997 30.300 -0.075 0.000 0.850 162 R HN 0.562 nan 8.270 nan 0.000 0.433 163 T N -1.010 113.479 114.554 -0.110 0.000 2.867 163 T HA -0.070 4.280 4.350 0.000 0.000 0.268 163 T C 2.058 176.672 174.700 -0.143 0.000 1.057 163 T CA 0.955 62.995 62.100 -0.101 0.000 1.136 163 T CB -0.255 68.544 68.868 -0.116 0.000 0.874 163 T HN 0.206 nan 8.240 nan 0.000 0.466 164 L N 0.886 121.987 121.223 -0.203 0.000 2.056 164 L HA 0.109 4.450 4.340 0.000 0.000 0.207 164 L C 3.185 179.998 176.870 -0.094 0.000 1.078 164 L CA 1.395 56.079 54.840 -0.261 0.000 0.749 164 L CB -1.039 40.895 42.059 -0.208 0.000 0.901 164 L HN 0.504 nan 8.230 nan 0.000 0.433 165 G N -0.199 108.581 108.800 -0.034 0.000 2.440 165 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 165 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 165 G C 1.672 176.645 174.900 0.122 0.000 1.154 165 G CA 0.953 46.077 45.100 0.039 0.000 0.767 165 G HN 0.283 nan 8.290 nan 0.000 0.552 166 K N 0.455 120.921 120.400 0.110 0.000 2.057 166 K HA 0.096 4.416 4.320 0.000 0.000 0.206 166 K C 2.807 179.572 176.600 0.276 0.000 1.050 166 K CA 1.208 57.638 56.287 0.239 0.000 0.935 166 K CB -0.296 32.305 32.500 0.168 0.000 0.715 166 K HN 0.205 nan 8.250 nan 0.000 0.439 167 A N 1.206 124.115 122.820 0.149 0.000 1.898 167 A HA -0.111 4.209 4.320 0.000 0.000 0.216 167 A C 2.075 179.785 177.584 0.210 0.000 1.181 167 A CA 1.352 53.497 52.037 0.181 0.000 0.620 167 A CB -0.544 18.477 19.000 0.035 0.000 0.819 167 A HN 0.338 nan 8.150 nan 0.000 0.442 168 I N -2.156 118.535 120.570 0.201 0.000 2.226 168 I HA -0.275 3.895 4.170 0.000 0.000 0.245 168 I C 2.422 178.646 176.117 0.178 0.000 1.100 168 I CA 1.693 63.115 61.300 0.204 0.000 1.374 168 I CB -0.336 37.772 38.000 0.180 0.000 1.057 168 I HN 0.756 nan 8.210 nan 0.000 0.413 169 W N 1.589 122.924 121.300 0.059 0.000 2.355 169 W HA -0.219 4.441 4.660 0.000 0.000 0.309 169 W C 2.348 178.897 176.519 0.050 0.000 1.206 169 W CA 1.470 58.841 57.345 0.043 0.000 1.284 169 W CB -0.363 29.113 29.460 0.028 0.000 1.145 169 W HN -0.018 nan 8.180 nan 0.000 0.502 170 M N 0.088 119.449 119.600 -0.398 0.000 2.117 170 M HA -0.216 4.264 4.480 0.000 0.000 0.262 170 M C 2.231 178.330 176.300 -0.335 0.000 1.065 170 M CA 1.731 56.647 55.300 -0.639 0.000 1.114 170 M CB -0.868 31.547 32.600 -0.308 0.000 1.361 170 M HN 0.083 nan 8.290 nan 0.000 0.408 171 L N -0.553 120.602 121.223 -0.112 0.000 2.046 171 L HA -0.141 4.200 4.340 0.000 0.000 0.208 171 L C 2.673 179.482 176.870 -0.102 0.000 1.077 171 L CA 1.349 56.152 54.840 -0.062 0.000 0.747 171 L CB -1.209 40.854 42.059 0.006 0.000 0.896 171 L HN 0.402 nan 8.230 nan 0.000 0.432 172 G N -0.486 108.256 108.800 -0.096 0.000 2.440 172 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 172 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 172 G C 1.751 176.581 174.900 -0.116 0.000 1.154 172 G CA 0.820 45.879 45.100 -0.068 0.000 0.767 172 G HN 0.477 nan 8.290 nan 0.000 0.552 173 A N 0.406 123.078 122.820 -0.247 0.000 1.930 173 A HA -0.022 4.298 4.320 0.000 0.000 0.217 173 A C 2.599 180.079 177.584 -0.172 0.000 1.175 173 A CA 2.611 54.504 52.037 -0.241 0.000 0.627 173 A CB -0.944 17.776 19.000 -0.467 0.000 0.815 173 A HN 0.549 nan 8.150 nan 0.000 0.443 174 T N -2.115 112.332 114.554 -0.178 0.000 3.023 174 T HA 0.109 4.459 4.350 0.000 0.000 0.266 174 T C 1.598 176.242 174.700 -0.093 0.000 1.093 174 T CA 1.167 63.191 62.100 -0.127 0.000 1.129 174 T CB -0.312 68.481 68.868 -0.124 0.000 0.899 174 T HN 0.292 nan 8.240 nan 0.000 0.491 175 L N -0.046 121.125 121.223 -0.087 0.000 2.477 175 L HA 0.340 4.680 4.340 0.000 0.000 0.220 175 L C 1.412 178.251 176.870 -0.051 0.000 1.106 175 L CA -0.111 54.688 54.840 -0.068 0.000 0.851 175 L CB -0.170 41.849 42.059 -0.066 0.000 0.994 175 L HN 0.188 nan 8.230 nan 0.000 0.462 176 K N 1.671 122.042 120.400 -0.048 0.000 2.484 176 K HA 0.240 4.561 4.320 0.000 0.000 0.280 176 K C -0.084 176.501 176.600 -0.025 0.000 1.013 176 K CA 0.037 56.307 56.287 -0.029 0.000 1.029 176 K CB 0.730 33.218 32.500 -0.021 0.000 0.902 176 K HN 0.082 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.810 122.820 -0.017 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