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 1rf7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.066 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 I N 2.246 122.875 120.570 0.100 0.000 2.441 2 I HA 0.595 4.765 4.170 0.001 0.000 0.295 2 I C -0.527 175.676 176.117 0.143 0.000 0.994 2 I CA -0.605 60.758 61.300 0.105 0.000 1.144 2 I CB 2.336 40.434 38.000 0.164 0.000 1.314 2 I HN 0.680 nan 8.210 nan 0.000 0.445 3 S N 5.766 121.541 115.700 0.124 0.000 2.542 3 S HA 0.680 5.151 4.470 0.001 0.000 0.293 3 S C -0.899 173.807 174.600 0.178 0.000 1.089 3 S CA -0.580 57.739 58.200 0.198 0.000 0.961 3 S CB 2.077 65.456 63.200 0.297 0.000 1.062 3 S HN 0.209 nan 8.310 nan 0.000 0.483 4 L N 2.319 123.682 121.223 0.232 0.000 2.325 4 L HA 0.651 4.992 4.340 0.001 0.000 0.278 4 L C -0.489 176.532 176.870 0.252 0.000 1.023 4 L CA -0.404 54.591 54.840 0.258 0.000 0.811 4 L CB 1.383 43.609 42.059 0.279 0.000 1.249 4 L HN 0.698 nan 8.230 nan 0.000 0.431 5 I N 2.178 122.909 120.570 0.268 0.000 2.498 5 I HA 0.856 5.027 4.170 0.001 0.000 0.290 5 I C -1.024 175.264 176.117 0.285 0.000 1.032 5 I CA -0.171 61.261 61.300 0.220 0.000 1.073 5 I CB 1.529 39.558 38.000 0.047 0.000 1.251 5 I HN 0.725 nan 8.210 nan 0.000 0.426 6 A N 5.189 128.088 122.820 0.133 0.000 2.601 6 A HA 0.863 5.183 4.320 0.001 0.000 0.291 6 A C -1.775 175.808 177.584 -0.001 0.000 1.075 6 A CA -0.386 51.712 52.037 0.102 0.000 0.671 6 A CB 1.375 20.200 19.000 -0.292 0.000 1.277 6 A HN 0.977 nan 8.150 nan 0.000 0.417 7 A N 0.648 123.496 122.820 0.047 0.000 2.287 7 A HA 0.713 5.034 4.320 0.001 0.000 0.317 7 A C -1.218 176.305 177.584 -0.102 0.000 1.220 7 A CA -0.258 51.737 52.037 -0.070 0.000 0.835 7 A CB 0.215 19.200 19.000 -0.024 0.000 1.180 7 A HN 0.878 nan 8.150 nan 0.000 0.500 8 L N 1.872 122.951 121.223 -0.240 0.000 2.334 8 L HA 0.760 5.100 4.340 0.001 0.000 0.276 8 L C 0.740 177.533 176.870 -0.128 0.000 1.014 8 L CA 0.202 54.964 54.840 -0.130 0.000 0.815 8 L CB 1.677 43.632 42.059 -0.173 0.000 1.268 8 L HN 0.849 nan 8.230 nan 0.000 0.428 9 A N 2.546 125.371 122.820 0.008 0.000 2.517 9 A HA 0.757 5.077 4.320 0.001 0.000 0.280 9 A C -0.222 177.404 177.584 0.071 0.000 1.353 9 A CA -0.569 51.486 52.037 0.029 0.000 0.907 9 A CB 0.337 19.442 19.000 0.174 0.000 1.495 9 A HN 0.376 nan 8.150 nan 0.000 0.506 10 V N 0.916 120.876 119.914 0.077 0.000 2.999 10 V HA 0.158 4.279 4.120 0.001 0.000 0.307 10 V C 0.398 176.558 176.094 0.110 0.000 1.084 10 V CA 1.355 63.705 62.300 0.083 0.000 1.155 10 V CB 0.334 32.201 31.823 0.073 0.000 0.975 10 V HN 0.976 nan 8.190 nan 0.000 0.490 11 D N 1.376 121.846 120.400 0.117 0.000 3.046 11 D HA -0.214 4.427 4.640 0.001 0.000 0.210 11 D C 0.942 177.398 176.300 0.261 0.000 1.124 11 D CA 1.180 55.281 54.000 0.168 0.000 0.986 11 D CB -0.834 40.072 40.800 0.176 0.000 1.118 11 D HN 0.834 nan 8.370 nan 0.000 0.416 12 R N -2.348 118.278 120.500 0.211 0.000 3.770 12 R HA -0.208 4.132 4.340 0.001 0.000 0.305 12 R C -0.187 176.252 176.300 0.231 0.000 1.184 12 R CA 0.819 57.071 56.100 0.254 0.000 0.823 12 R CB -2.056 28.450 30.300 0.343 0.000 1.285 12 R HN 0.217 nan 8.270 nan 0.000 0.499 13 V N 2.514 122.496 119.914 0.114 0.000 2.614 13 V HA 0.328 4.448 4.120 0.001 0.000 0.291 13 V C 0.982 177.132 176.094 0.093 0.000 1.049 13 V CA 0.354 62.624 62.300 -0.050 0.000 1.038 13 V CB 1.035 32.817 31.823 -0.068 0.000 0.980 13 V HN 0.265 nan 8.190 nan 0.000 0.481 14 I N 1.400 122.029 120.570 0.098 0.000 3.042 14 I HA 1.088 5.258 4.170 0.001 0.000 0.310 14 I C -0.031 176.159 176.117 0.121 0.000 1.117 14 I CA -0.734 60.688 61.300 0.203 0.000 1.003 14 I CB 2.582 40.766 38.000 0.306 0.000 1.228 14 I HN 0.717 nan 8.210 nan 0.000 0.443 15 G N 3.170 112.039 108.800 0.115 0.000 2.547 15 G HA2 0.446 4.406 3.960 0.001 0.000 0.291 15 G HA3 0.446 4.406 3.960 0.001 0.000 0.291 15 G C -1.001 173.888 174.900 -0.019 0.000 1.471 15 G CA -0.994 44.115 45.100 0.015 0.000 0.798 15 G HN 0.426 nan 8.290 nan 0.000 0.504 16 M N 0.885 120.456 119.600 -0.048 0.000 2.219 16 M HA 0.137 4.617 4.480 0.001 0.000 0.307 16 M C 1.927 178.136 176.300 -0.152 0.000 1.116 16 M CA -0.022 55.238 55.300 -0.068 0.000 1.181 16 M CB 0.218 32.784 32.600 -0.058 0.000 1.410 16 M HN 0.967 nan 8.290 nan 0.000 0.454 17 E N 1.446 121.555 120.200 -0.151 0.000 2.055 17 E HA -0.307 4.044 4.350 0.001 0.000 0.209 17 E C 1.044 177.486 176.600 -0.263 0.000 1.036 17 E CA 2.243 58.517 56.400 -0.210 0.000 0.849 17 E CB -0.414 29.199 29.700 -0.145 0.000 0.767 17 E HN 0.628 nan 8.360 nan 0.000 0.461 18 N N 0.592 119.182 118.700 -0.184 0.000 2.443 18 N HA -0.056 4.685 4.740 0.001 0.000 0.184 18 N C 1.441 176.842 175.510 -0.182 0.000 1.037 18 N CA 1.333 54.284 53.050 -0.165 0.000 0.896 18 N CB -0.232 38.185 38.487 -0.115 0.000 0.959 18 N HN 0.449 nan 8.380 nan 0.000 0.442 19 A N -0.284 122.415 122.820 -0.202 0.000 2.081 19 A HA 0.121 4.441 4.320 0.001 0.000 0.214 19 A C 0.497 177.908 177.584 -0.288 0.000 1.158 19 A CA 0.424 52.345 52.037 -0.192 0.000 0.724 19 A CB 0.059 18.969 19.000 -0.149 0.000 0.826 19 A HN 0.035 nan 8.150 nan 0.000 0.463 20 M N 0.410 119.726 119.600 -0.474 0.000 2.144 20 M HA 0.297 4.777 4.480 0.001 0.000 0.356 20 M C -2.194 173.656 176.300 -0.750 0.000 1.217 20 M CA -3.127 51.644 55.300 -0.881 0.000 1.087 20 M CB 0.374 31.943 32.600 -1.720 0.000 1.609 20 M HN -0.058 nan 8.290 nan 0.000 0.467 21 P HA 0.033 nan 4.420 nan 0.000 0.245 21 P C -0.662 176.611 177.300 -0.044 0.000 1.212 21 P CA 0.455 63.426 63.100 -0.215 0.000 0.774 21 P CB -0.191 31.476 31.700 -0.055 0.000 0.999 22 W N 0.331 121.594 121.300 -0.063 0.000 2.509 22 W HA 0.629 5.290 4.660 0.001 0.000 0.351 22 W C -0.498 176.024 176.519 0.004 0.000 1.107 22 W CA -1.364 55.974 57.345 -0.013 0.000 1.264 22 W CB -0.269 29.056 29.460 -0.225 0.000 1.312 22 W HN -0.261 nan 8.180 nan 0.000 0.608 23 N N 2.000 120.909 118.700 0.349 0.000 2.569 23 N HA 0.362 5.102 4.740 0.001 0.000 0.254 23 N C -1.756 173.866 175.510 0.186 0.000 1.004 23 N CA -0.481 52.688 53.050 0.199 0.000 0.904 23 N CB 0.470 39.019 38.487 0.103 0.000 1.165 23 N HN 0.640 nan 8.380 nan 0.000 0.513 24 L N 4.843 126.172 121.223 0.177 0.000 2.495 24 L HA 0.442 4.782 4.340 0.001 0.000 0.248 24 L C -1.573 175.271 176.870 -0.043 0.000 1.229 24 L CA -1.654 53.169 54.840 -0.028 0.000 0.942 24 L CB 1.502 43.416 42.059 -0.241 0.000 1.242 24 L HN 0.375 nan 8.230 nan 0.000 0.484 25 P HA -0.219 nan 4.420 nan 0.000 0.217 25 P C 1.541 178.849 177.300 0.012 0.000 1.148 25 P CA 1.348 64.454 63.100 0.011 0.000 0.828 25 P CB 0.419 32.130 31.700 0.019 0.000 0.783 26 A N -0.093 122.701 122.820 -0.042 0.000 1.933 26 A HA -0.220 4.100 4.320 0.001 0.000 0.218 26 A C 2.194 179.846 177.584 0.114 0.000 1.175 26 A CA 2.158 54.204 52.037 0.015 0.000 0.628 26 A CB -1.502 17.470 19.000 -0.048 0.000 0.814 26 A HN 0.179 nan 8.150 nan 0.000 0.444 27 D N -0.510 119.866 120.400 -0.040 0.000 2.194 27 D HA -0.039 4.601 4.640 0.001 0.000 0.204 27 D C 1.777 178.219 176.300 0.237 0.000 0.964 27 D CA 0.730 54.815 54.000 0.142 0.000 0.846 27 D CB -0.156 40.580 40.800 -0.107 0.000 0.962 27 D HN 0.384 nan 8.370 nan 0.000 0.490 28 L N -0.078 121.227 121.223 0.137 0.000 2.156 28 L HA -0.004 4.337 4.340 0.001 0.000 0.208 28 L C 2.425 179.415 176.870 0.201 0.000 1.095 28 L CA 0.912 55.848 54.840 0.159 0.000 0.770 28 L CB -0.367 41.737 42.059 0.075 0.000 0.914 28 L HN 0.099 nan 8.230 nan 0.000 0.439 29 A N -0.224 122.692 122.820 0.160 0.000 1.930 29 A HA -0.252 4.069 4.320 0.001 0.000 0.217 29 A C 2.144 179.813 177.584 0.142 0.000 1.175 29 A CA 1.162 53.276 52.037 0.129 0.000 0.627 29 A CB -0.873 18.189 19.000 0.103 0.000 0.815 29 A HN 0.698 nan 8.150 nan 0.000 0.443 30 W N -0.092 121.175 121.300 -0.055 0.000 2.358 30 W HA -0.223 4.437 4.660 0.001 0.000 0.303 30 W C 1.786 178.226 176.519 -0.133 0.000 1.208 30 W CA 1.657 58.880 57.345 -0.203 0.000 1.274 30 W CB -0.572 28.596 29.460 -0.487 0.000 1.138 30 W HN 0.397 nan 8.180 nan 0.000 0.515 31 F N 2.300 122.242 119.950 -0.014 0.000 2.102 31 F HA -0.188 4.340 4.527 0.001 0.000 0.298 31 F C 2.676 178.354 175.800 -0.204 0.000 1.105 31 F CA 2.975 60.896 58.000 -0.132 0.000 1.239 31 F CB -0.760 38.257 39.000 0.029 0.000 0.991 31 F HN -0.229 nan 8.300 nan 0.000 0.474 32 K N 0.531 120.964 120.400 0.055 0.000 2.009 32 K HA -0.284 4.037 4.320 0.001 0.000 0.210 32 K C 2.504 178.961 176.600 -0.239 0.000 1.049 32 K CA 1.872 58.125 56.287 -0.057 0.000 0.929 32 K CB -0.417 32.121 32.500 0.064 0.000 0.714 32 K HN 0.317 nan 8.250 nan 0.000 0.440 33 R N 0.468 120.833 120.500 -0.226 0.000 2.091 33 R HA -0.118 4.223 4.340 0.001 0.000 0.238 33 R C 1.470 177.521 176.300 -0.415 0.000 1.136 33 R CA 1.926 57.862 56.100 -0.273 0.000 0.959 33 R CB -0.202 29.970 30.300 -0.213 0.000 0.856 33 R HN 0.278 nan 8.270 nan 0.000 0.437 34 N N -0.408 117.914 118.700 -0.630 0.000 2.467 34 N HA -0.051 4.690 4.740 0.001 0.000 0.184 34 N C 0.783 175.869 175.510 -0.707 0.000 1.106 34 N CA 1.415 54.010 53.050 -0.759 0.000 0.892 34 N CB 0.705 38.487 38.487 -1.176 0.000 0.969 34 N HN 0.496 nan 8.380 nan 0.000 0.454 35 T N -2.590 111.568 114.554 -0.661 0.000 2.985 35 T HA 0.189 4.540 4.350 0.001 0.000 0.254 35 T C 0.709 175.187 174.700 -0.369 0.000 1.021 35 T CA -0.375 61.375 62.100 -0.584 0.000 0.957 35 T CB 0.181 68.572 68.868 -0.795 0.000 1.047 35 T HN -0.143 nan 8.240 nan 0.000 0.511 36 L N 3.309 124.346 121.223 -0.310 0.000 2.525 36 L HA 0.167 4.507 4.340 0.001 0.000 0.278 36 L C 0.150 176.918 176.870 -0.171 0.000 1.218 36 L CA 1.239 55.959 54.840 -0.201 0.000 0.878 36 L CB -0.342 41.618 42.059 -0.164 0.000 1.127 36 L HN 0.334 nan 8.230 nan 0.000 0.492 37 D N 1.642 121.963 120.400 -0.130 0.000 3.012 37 D HA -0.207 4.434 4.640 0.001 0.000 0.222 37 D C -0.236 175.993 176.300 -0.119 0.000 1.167 37 D CA 0.957 54.892 54.000 -0.109 0.000 0.854 37 D CB -0.825 39.920 40.800 -0.092 0.000 1.107 37 D HN 0.595 nan 8.370 nan 0.000 0.421 38 K N -0.130 120.183 120.400 -0.144 0.000 2.395 38 K HA 0.549 4.870 4.320 0.001 0.000 0.247 38 K C -2.723 173.795 176.600 -0.136 0.000 0.973 38 K CA -1.753 54.448 56.287 -0.143 0.000 0.828 38 K CB 2.575 34.965 32.500 -0.183 0.000 1.272 38 K HN -0.220 nan 8.250 nan 0.000 0.439 39 P HA 0.091 nan 4.420 nan 0.000 0.278 39 P C -0.891 176.325 177.300 -0.140 0.000 1.238 39 P CA -0.556 62.473 63.100 -0.117 0.000 0.794 39 P CB 0.774 32.413 31.700 -0.101 0.000 0.955 40 V N 0.595 120.428 119.914 -0.136 0.000 2.604 40 V HA 0.607 4.727 4.120 0.001 0.000 0.305 40 V C -0.344 175.663 176.094 -0.146 0.000 1.043 40 V CA -0.845 61.374 62.300 -0.135 0.000 0.888 40 V CB 1.761 33.532 31.823 -0.086 0.000 0.995 40 V HN 0.301 nan 8.190 nan 0.000 0.429 41 I N 6.164 126.628 120.570 -0.178 0.000 2.378 41 I HA 0.684 4.854 4.170 0.001 0.000 0.291 41 I C 0.026 176.050 176.117 -0.154 0.000 0.992 41 I CA -0.461 60.719 61.300 -0.199 0.000 1.154 41 I CB 1.759 39.561 38.000 -0.329 0.000 1.315 41 I HN 0.876 nan 8.210 nan 0.000 0.448 42 M N 4.175 123.706 119.600 -0.116 0.000 2.618 42 M HA 0.759 5.240 4.480 0.001 0.000 0.281 42 M C -0.533 175.744 176.300 -0.039 0.000 1.267 42 M CA -0.711 54.548 55.300 -0.069 0.000 0.845 42 M CB 1.952 34.542 32.600 -0.017 0.000 1.732 42 M HN 0.462 nan 8.290 nan 0.000 0.461 43 G N 0.486 109.287 108.800 0.001 0.000 2.562 43 G HA2 0.371 4.331 3.960 0.001 0.000 0.275 43 G HA3 0.371 4.331 3.960 0.001 0.000 0.275 43 G C 0.182 175.122 174.900 0.067 0.000 1.196 43 G CA -0.645 44.483 45.100 0.047 0.000 0.908 43 G HN 0.988 nan 8.290 nan 0.000 0.524 44 R N -1.062 119.464 120.500 0.045 0.000 2.091 44 R HA -0.133 4.207 4.340 0.001 0.000 0.238 44 R C 2.186 178.488 176.300 0.003 0.000 1.136 44 R CA 1.609 57.742 56.100 0.055 0.000 0.959 44 R CB -0.310 29.995 30.300 0.009 0.000 0.856 44 R HN 0.748 nan 8.270 nan 0.000 0.437 45 H N -0.859 118.291 119.070 0.134 0.000 2.353 45 H HA -0.081 4.475 4.556 0.001 0.000 0.300 45 H C 2.046 177.407 175.328 0.055 0.000 1.090 45 H CA 1.910 58.004 56.048 0.077 0.000 1.327 45 H CB -0.411 29.380 29.762 0.049 0.000 1.383 45 H HN 0.246 nan 8.280 nan 0.000 0.508 46 T N 1.487 116.136 114.554 0.158 0.000 2.746 46 T HA -0.182 4.169 4.350 0.001 0.000 0.267 46 T C 1.770 176.533 174.700 0.106 0.000 1.039 46 T CA 1.169 63.326 62.100 0.094 0.000 1.142 46 T CB -0.443 68.462 68.868 0.061 0.000 0.866 46 T HN 0.589 nan 8.240 nan 0.000 0.444 47 W N 2.054 123.323 121.300 -0.051 0.000 2.335 47 W HA -0.191 4.469 4.660 0.001 0.000 0.311 47 W C 1.796 178.296 176.519 -0.031 0.000 1.213 47 W CA 1.345 58.646 57.345 -0.074 0.000 1.274 47 W CB -0.171 29.211 29.460 -0.130 0.000 1.148 47 W HN 0.375 nan 8.180 nan 0.000 0.498 48 E N 0.363 120.427 120.200 -0.226 0.000 2.153 48 E HA -0.184 4.167 4.350 0.001 0.000 0.194 48 E C 2.271 178.699 176.600 -0.286 0.000 0.988 48 E CA 1.905 58.078 56.400 -0.378 0.000 0.811 48 E CB -0.311 29.311 29.700 -0.131 0.000 0.746 48 E HN 0.145 nan 8.360 nan 0.000 0.466 49 S N 0.558 116.167 115.700 -0.152 0.000 2.406 49 S HA -0.034 4.437 4.470 0.001 0.000 0.228 49 S C 1.964 176.468 174.600 -0.159 0.000 1.020 49 S CA 0.529 58.652 58.200 -0.128 0.000 0.965 49 S CB -0.028 63.127 63.200 -0.074 0.000 0.798 49 S HN 0.215 nan 8.310 nan 0.000 0.488 50 I N 0.982 121.446 120.570 -0.176 0.000 2.315 50 I HA -0.064 4.106 4.170 0.001 0.000 0.248 50 I C 2.356 178.336 176.117 -0.229 0.000 1.117 50 I CA 1.004 62.212 61.300 -0.153 0.000 1.404 50 I CB -0.723 37.245 38.000 -0.054 0.000 1.071 50 I HN 0.496 nan 8.210 nan 0.000 0.419 51 G N 1.237 109.779 108.800 -0.429 0.000 2.396 51 G HA2 -0.326 3.634 3.960 0.001 0.000 0.242 51 G HA3 -0.326 3.634 3.960 0.001 0.000 0.242 51 G C 0.405 175.064 174.900 -0.403 0.000 1.069 51 G CA 0.703 45.544 45.100 -0.430 0.000 0.633 51 G HN 0.506 nan 8.290 nan 0.000 0.517 52 R N -0.521 119.838 120.500 -0.236 0.000 2.739 52 R HA 0.725 5.065 4.340 0.001 0.000 0.271 52 R C -3.413 173.012 176.300 0.208 0.000 1.010 52 R CA -2.293 53.804 56.100 -0.004 0.000 0.897 52 R CB -0.352 29.955 30.300 0.013 0.000 1.236 52 R HN 0.111 nan 8.270 nan 0.000 0.466 53 P HA 0.127 nan 4.420 nan 0.000 0.269 53 P C -0.494 176.891 177.300 0.141 0.000 1.209 53 P CA -0.216 63.046 63.100 0.270 0.000 0.776 53 P CB 0.441 32.222 31.700 0.135 0.000 0.876 54 L N 5.184 126.476 121.223 0.114 0.000 2.361 54 L HA 0.232 4.572 4.340 0.001 0.000 0.278 54 L C -1.796 175.100 176.870 0.044 0.000 1.113 54 L CA -1.839 53.053 54.840 0.086 0.000 0.849 54 L CB 0.145 42.269 42.059 0.109 0.000 1.155 54 L HN 0.227 nan 8.230 nan 0.000 0.452 55 P HA 0.098 nan 4.420 nan 0.000 0.271 55 P C 0.704 177.999 177.300 -0.009 0.000 1.218 55 P CA 0.131 63.238 63.100 0.012 0.000 0.780 55 P CB 0.985 32.693 31.700 0.012 0.000 0.901 56 G N 1.066 109.853 108.800 -0.022 0.000 2.153 56 G HA2 -0.270 3.690 3.960 0.001 0.000 0.252 56 G HA3 -0.270 3.690 3.960 0.001 0.000 0.252 56 G C 0.118 174.984 174.900 -0.057 0.000 0.994 56 G CA 0.012 45.089 45.100 -0.039 0.000 0.698 56 G HN 0.661 nan 8.290 nan 0.000 0.521 57 R N -0.684 119.784 120.500 -0.053 0.000 2.673 57 R HA 0.519 4.860 4.340 0.001 0.000 0.281 57 R C -0.136 176.121 176.300 -0.072 0.000 0.991 57 R CA -0.914 55.142 56.100 -0.073 0.000 0.896 57 R CB 1.458 31.713 30.300 -0.075 0.000 1.201 57 R HN 0.140 nan 8.270 nan 0.000 0.457 58 K N 2.193 122.541 120.400 -0.086 0.000 2.349 58 K HA 0.156 4.477 4.320 0.001 0.000 0.288 58 K C -0.782 175.746 176.600 -0.120 0.000 1.058 58 K CA -0.073 56.158 56.287 -0.094 0.000 0.953 58 K CB 0.504 32.950 32.500 -0.090 0.000 0.997 58 K HN 0.533 nan 8.250 nan 0.000 0.477 59 N N 5.631 124.242 118.700 -0.149 0.000 2.426 59 N HA 0.229 4.970 4.740 0.001 0.000 0.257 59 N C -0.802 174.528 175.510 -0.299 0.000 1.002 59 N CA -0.333 52.595 53.050 -0.204 0.000 0.942 59 N CB 1.060 39.414 38.487 -0.221 0.000 1.112 59 N HN 0.404 nan 8.380 nan 0.000 0.499 60 I N 3.721 124.127 120.570 -0.274 0.000 2.406 60 I HA 0.356 4.526 4.170 0.001 0.000 0.290 60 I C -0.459 175.451 176.117 -0.344 0.000 0.999 60 I CA -0.767 60.357 61.300 -0.294 0.000 1.124 60 I CB 1.546 39.441 38.000 -0.174 0.000 1.289 60 I HN 0.251 nan 8.210 nan 0.000 0.441 61 I N 6.943 127.215 120.570 -0.497 0.000 2.362 61 I HA 0.292 4.462 4.170 0.001 0.000 0.289 61 I C -0.363 175.643 176.117 -0.185 0.000 0.994 61 I CA -0.925 60.090 61.300 -0.476 0.000 1.158 61 I CB 1.333 38.687 38.000 -1.077 0.000 1.315 61 I HN 0.343 nan 8.210 nan 0.000 0.451 62 L N 6.152 127.347 121.223 -0.046 0.000 2.281 62 L HA 0.599 4.939 4.340 0.001 0.000 0.285 62 L C 0.032 176.969 176.870 0.112 0.000 1.074 62 L CA 0.713 55.594 54.840 0.069 0.000 0.817 62 L CB 0.868 43.004 42.059 0.127 0.000 1.168 62 L HN 0.722 nan 8.230 nan 0.000 0.434 63 S N 2.331 118.127 115.700 0.160 0.000 2.543 63 S HA 0.376 4.847 4.470 0.001 0.000 0.273 63 S C 0.607 175.278 174.600 0.118 0.000 1.152 63 S CA -0.179 58.120 58.200 0.166 0.000 0.910 63 S CB 1.563 64.933 63.200 0.283 0.000 1.105 63 S HN 0.669 nan 8.310 nan 0.000 0.465 64 S N 2.099 117.844 115.700 0.076 0.000 2.402 64 S HA 0.020 4.491 4.470 0.001 0.000 0.229 64 S C 0.756 175.369 174.600 0.022 0.000 1.021 64 S CA 1.045 59.272 58.200 0.045 0.000 0.974 64 S CB -0.167 63.055 63.200 0.035 0.000 0.800 64 S HN 0.649 nan 8.310 nan 0.000 0.484 65 Q N 0.860 120.667 119.800 0.012 0.000 2.212 65 Q HA 0.438 4.778 4.340 0.001 0.000 0.238 65 Q C -2.571 173.362 176.000 -0.111 0.000 0.955 65 Q CA -2.335 53.444 55.803 -0.041 0.000 0.906 65 Q CB -0.296 28.416 28.738 -0.043 0.000 1.215 65 Q HN 0.044 nan 8.270 nan 0.000 0.478 66 P HA 0.108 nan 4.420 nan 0.000 0.269 66 P C -0.332 176.576 177.300 -0.653 0.000 1.209 66 P CA 0.024 62.941 63.100 -0.304 0.000 0.776 66 P CB 0.454 32.018 31.700 -0.226 0.000 0.876 67 G N 0.726 108.877 108.800 -1.082 0.000 2.569 67 G HA2 0.400 4.361 3.960 0.001 0.000 0.249 67 G HA3 0.400 4.361 3.960 0.001 0.000 0.249 67 G C 0.232 174.374 174.900 -1.264 0.000 1.216 67 G CA -0.269 43.283 45.100 -2.580 0.000 0.845 67 G HN 0.538 nan 8.290 nan 0.000 0.568 68 T N -2.345 111.640 114.554 -0.949 0.000 3.393 68 T HA 0.315 4.665 4.350 0.001 0.000 0.298 68 T C -0.423 174.359 174.700 0.137 0.000 1.004 68 T CA -0.353 61.614 62.100 -0.221 0.000 0.956 68 T CB 0.414 69.218 68.868 -0.107 0.000 1.182 68 T HN 0.474 nan 8.240 nan 0.000 0.497 69 D N 0.373 120.965 120.400 0.320 0.000 2.861 69 D HA 0.199 4.839 4.640 0.001 0.000 0.216 69 D C -0.790 175.721 176.300 0.351 0.000 1.323 69 D CA -0.317 53.914 54.000 0.385 0.000 0.917 69 D CB 2.022 43.176 40.800 0.591 0.000 1.582 69 D HN -0.143 nan 8.370 nan 0.000 0.576 70 D N 2.176 122.695 120.400 0.197 0.000 2.349 70 D HA 0.053 4.694 4.640 0.001 0.000 0.224 70 D C 1.493 177.848 176.300 0.092 0.000 1.029 70 D CA 0.226 54.313 54.000 0.144 0.000 0.879 70 D CB 0.348 41.200 40.800 0.086 0.000 0.906 70 D HN 0.357 nan 8.370 nan 0.000 0.528 71 R N 0.087 120.641 120.500 0.090 0.000 2.276 71 R HA 0.052 4.392 4.340 0.001 0.000 0.203 71 R C 0.939 177.185 176.300 -0.090 0.000 1.017 71 R CA 0.272 56.388 56.100 0.028 0.000 1.010 71 R CB 0.410 30.764 30.300 0.089 0.000 0.900 71 R HN 0.103 nan 8.270 nan 0.000 0.469 72 V N -3.709 116.080 119.914 -0.207 0.000 3.155 72 V HA 0.489 4.609 4.120 0.001 0.000 0.313 72 V C -0.203 175.652 176.094 -0.399 0.000 1.162 72 V CA -1.019 61.018 62.300 -0.438 0.000 1.048 72 V CB 2.101 33.353 31.823 -0.951 0.000 1.092 72 V HN -0.223 nan 8.190 nan 0.000 0.447 73 T N 1.878 116.173 114.554 -0.432 0.000 2.733 73 T HA 0.451 4.802 4.350 0.001 0.000 0.294 73 T C -0.991 173.484 174.700 -0.374 0.000 0.956 73 T CA 0.342 62.281 62.100 -0.269 0.000 0.987 73 T CB 0.215 68.976 68.868 -0.178 0.000 0.920 73 T HN 0.649 nan 8.240 nan 0.000 0.470 74 W N 3.650 124.868 121.300 -0.137 0.000 2.390 74 W HA 0.567 5.228 4.660 0.001 0.000 0.312 74 W C 0.014 176.489 176.519 -0.074 0.000 1.123 74 W CA -0.683 56.588 57.345 -0.124 0.000 1.202 74 W CB 0.915 30.308 29.460 -0.112 0.000 1.251 74 W HN 0.499 nan 8.180 nan 0.000 0.511 75 V N 0.134 120.139 119.914 0.151 0.000 3.040 75 V HA 0.551 4.672 4.120 0.001 0.000 0.312 75 V C 0.026 176.188 176.094 0.113 0.000 1.115 75 V CA -1.428 60.934 62.300 0.103 0.000 0.998 75 V CB 2.438 34.296 31.823 0.060 0.000 1.042 75 V HN 0.666 nan 8.190 nan 0.000 0.433 76 K N 0.999 121.447 120.400 0.081 0.000 2.358 76 K HA 0.366 4.686 4.320 0.001 0.000 0.200 76 K C 0.344 176.975 176.600 0.052 0.000 1.030 76 K CA 0.659 56.987 56.287 0.069 0.000 1.097 76 K CB 0.826 33.355 32.500 0.048 0.000 0.862 76 K HN 0.971 nan 8.250 nan 0.000 0.534 77 S N -1.842 113.887 115.700 0.049 0.000 2.607 77 S HA 0.230 4.701 4.470 0.001 0.000 0.273 77 S C 0.841 175.459 174.600 0.029 0.000 1.148 77 S CA -0.930 57.285 58.200 0.025 0.000 0.833 77 S CB 1.691 64.897 63.200 0.010 0.000 1.130 77 S HN -0.204 nan 8.310 nan 0.000 0.470 78 V N 1.233 121.120 119.914 -0.045 0.000 2.407 78 V HA -0.136 3.985 4.120 0.001 0.000 0.248 78 V C 1.892 177.991 176.094 0.009 0.000 1.055 78 V CA 2.303 64.540 62.300 -0.105 0.000 1.049 78 V CB -0.823 30.745 31.823 -0.423 0.000 0.662 78 V HN 0.890 nan 8.190 nan 0.000 0.455 79 D N -0.562 119.834 120.400 -0.006 0.000 2.144 79 D HA -0.158 4.483 4.640 0.001 0.000 0.200 79 D C 2.166 178.495 176.300 0.048 0.000 0.978 79 D CA 1.166 55.181 54.000 0.024 0.000 0.833 79 D CB -0.112 40.692 40.800 0.007 0.000 0.961 79 D HN 0.563 nan 8.370 nan 0.000 0.470 80 E N 0.470 120.696 120.200 0.044 0.000 2.110 80 E HA -0.164 4.187 4.350 0.001 0.000 0.193 80 E C 1.937 178.573 176.600 0.060 0.000 0.988 80 E CA 0.966 57.394 56.400 0.046 0.000 0.804 80 E CB 0.064 29.788 29.700 0.041 0.000 0.745 80 E HN 0.162 nan 8.360 nan 0.000 0.458 81 A N 1.016 123.894 122.820 0.096 0.000 1.902 81 A HA -0.156 4.165 4.320 0.001 0.000 0.217 81 A C 2.138 179.780 177.584 0.098 0.000 1.181 81 A CA 1.252 53.356 52.037 0.112 0.000 0.623 81 A CB -0.545 18.591 19.000 0.226 0.000 0.818 81 A HN 0.317 nan 8.150 nan 0.000 0.443 82 I N -0.355 120.296 120.570 0.135 0.000 2.252 82 I HA -0.246 3.924 4.170 0.001 0.000 0.245 82 I C 2.978 179.127 176.117 0.053 0.000 1.102 82 I CA 0.934 62.296 61.300 0.105 0.000 1.385 82 I CB -0.380 37.699 38.000 0.131 0.000 1.064 82 I HN 0.358 nan 8.210 nan 0.000 0.414 83 A N 0.937 123.785 122.820 0.047 0.000 1.908 83 A HA -0.204 4.116 4.320 0.001 0.000 0.218 83 A C 2.498 180.091 177.584 0.016 0.000 1.181 83 A CA 1.949 54.003 52.037 0.028 0.000 0.627 83 A CB -0.845 18.170 19.000 0.025 0.000 0.818 83 A HN 0.440 nan 8.150 nan 0.000 0.445 84 A N -1.470 121.358 122.820 0.014 0.000 2.125 84 A HA -0.093 4.227 4.320 0.001 0.000 0.219 84 A C 2.069 179.643 177.584 -0.016 0.000 1.156 84 A CA 1.468 53.503 52.037 -0.003 0.000 0.671 84 A CB -1.066 17.928 19.000 -0.011 0.000 0.794 84 A HN 0.612 nan 8.150 nan 0.000 0.459 85 C N -1.695 117.597 119.300 -0.012 0.000 2.468 85 C HA 0.417 4.877 4.460 0.001 0.000 0.277 85 C C 1.878 176.855 174.990 -0.021 0.000 1.400 85 C CA 0.250 59.253 59.018 -0.026 0.000 1.770 85 C CB -1.612 26.113 27.740 -0.026 0.000 1.905 85 C HN 1.061 nan 8.230 nan 0.000 0.519 86 G N 0.774 109.568 108.800 -0.010 0.000 2.598 86 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 86 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 86 G C -0.550 174.346 174.900 -0.008 0.000 1.302 86 G CA 0.232 45.326 45.100 -0.009 0.000 0.903 86 G HN 0.383 nan 8.290 nan 0.000 0.575 87 D N 0.764 121.158 120.400 -0.009 0.000 2.508 87 D HA 0.433 5.074 4.640 0.001 0.000 0.224 87 D C 0.732 177.024 176.300 -0.014 0.000 1.171 87 D CA 0.626 54.621 54.000 -0.008 0.000 1.006 87 D CB -0.121 40.675 40.800 -0.007 0.000 1.073 87 D HN 1.210 nan 8.370 nan 0.000 0.513 88 V N 1.701 121.606 119.914 -0.015 0.000 2.864 88 V HA 0.628 4.749 4.120 0.001 0.000 0.314 88 V C -1.678 174.405 176.094 -0.018 0.000 1.073 88 V CA -1.447 60.839 62.300 -0.023 0.000 0.956 88 V CB 1.522 33.324 31.823 -0.035 0.000 1.023 88 V HN 0.070 nan 8.190 nan 0.000 0.435 89 P HA 0.156 nan 4.420 nan 0.000 0.220 89 P C 0.098 177.392 177.300 -0.010 0.000 1.152 89 P CA 0.907 63.999 63.100 -0.014 0.000 0.812 89 P CB 0.407 32.096 31.700 -0.019 0.000 0.792 90 E N -0.503 119.683 120.200 -0.024 0.000 2.291 90 E HA 0.417 4.767 4.350 0.001 0.000 0.276 90 E C -1.264 175.306 176.600 -0.051 0.000 0.896 90 E CA -0.565 55.822 56.400 -0.021 0.000 0.774 90 E CB 1.574 31.261 29.700 -0.023 0.000 1.227 90 E HN -0.114 nan 8.360 nan 0.000 0.413 91 I N 4.352 124.897 120.570 -0.043 0.000 2.354 91 I HA 0.308 4.478 4.170 0.001 0.000 0.292 91 I C -0.247 175.807 176.117 -0.104 0.000 0.989 91 I CA -0.862 60.389 61.300 -0.080 0.000 1.188 91 I CB 1.248 39.209 38.000 -0.064 0.000 1.342 91 I HN 0.404 nan 8.210 nan 0.000 0.457 92 M N 6.593 126.101 119.600 -0.153 0.000 2.180 92 M HA 0.357 4.838 4.480 0.001 0.000 0.350 92 M C -0.568 175.633 176.300 -0.165 0.000 1.125 92 M CA -0.744 54.458 55.300 -0.164 0.000 1.031 92 M CB 1.353 33.802 32.600 -0.252 0.000 1.623 92 M HN 0.148 nan 8.290 nan 0.000 0.451 93 V N 5.862 125.708 119.914 -0.115 0.000 2.350 93 V HA 0.335 4.455 4.120 0.001 0.000 0.276 93 V C 1.029 177.182 176.094 0.099 0.000 1.028 93 V CA -0.346 61.869 62.300 -0.141 0.000 0.860 93 V CB 1.127 32.816 31.823 -0.224 0.000 0.990 93 V HN 0.876 nan 8.190 nan 0.000 0.453 94 I N 2.386 122.980 120.570 0.041 0.000 3.914 94 I HA 0.724 4.895 4.170 0.001 0.000 0.333 94 I C 0.705 176.776 176.117 -0.076 0.000 1.449 94 I CA 0.205 61.610 61.300 0.174 0.000 1.135 94 I CB -0.055 38.114 38.000 0.281 0.000 1.073 94 I HN 0.753 nan 8.210 nan 0.000 0.401 95 G N 0.725 109.172 108.800 -0.589 0.000 2.685 95 G HA2 -0.014 3.946 3.960 0.001 0.000 0.387 95 G HA3 -0.014 3.946 3.960 0.001 0.000 0.387 95 G C 0.008 174.685 174.900 -0.371 0.000 1.324 95 G CA -0.560 43.905 45.100 -1.059 0.000 0.878 95 G HN 0.669 nan 8.290 nan 0.000 0.527 96 G N -1.034 107.635 108.800 -0.219 0.000 2.546 96 G HA2 0.586 4.546 3.960 0.001 0.000 0.239 96 G HA3 0.586 4.546 3.960 0.001 0.000 0.239 96 G C 1.705 176.493 174.900 -0.187 0.000 1.476 96 G CA 1.064 46.043 45.100 -0.202 0.000 1.064 96 G HN 1.975 nan 8.290 nan 0.000 0.561 97 G N -0.276 108.577 108.800 0.089 0.000 2.529 97 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 97 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 97 G C 1.930 176.912 174.900 0.137 0.000 1.177 97 G CA 1.430 46.649 45.100 0.199 0.000 0.773 97 G HN 0.442 nan 8.290 nan 0.000 0.573 98 R N 0.382 120.937 120.500 0.092 0.000 2.092 98 R HA 0.041 4.381 4.340 0.001 0.000 0.231 98 R C 2.734 179.091 176.300 0.096 0.000 1.119 98 R CA 1.068 57.220 56.100 0.088 0.000 0.970 98 R CB -1.086 29.265 30.300 0.086 0.000 0.864 98 R HN 0.303 nan 8.270 nan 0.000 0.440 99 V N 0.394 120.355 119.914 0.079 0.000 2.358 99 V HA -0.245 3.875 4.120 0.001 0.000 0.246 99 V C 1.987 178.231 176.094 0.249 0.000 1.047 99 V CA 1.612 64.000 62.300 0.148 0.000 1.035 99 V CB -0.677 31.173 31.823 0.046 0.000 0.658 99 V HN 0.174 nan 8.190 nan 0.000 0.452 100 Y N 0.934 121.324 120.300 0.150 0.000 2.165 100 Y HA -0.199 4.351 4.550 0.001 0.000 0.286 100 Y C 2.596 178.510 175.900 0.023 0.000 1.155 100 Y CA 1.314 59.456 58.100 0.071 0.000 1.164 100 Y CB -0.658 37.738 38.460 -0.106 0.000 0.978 100 Y HN 0.375 nan 8.280 nan 0.000 0.513 101 E N -0.301 119.995 120.200 0.161 0.000 2.077 101 E HA -0.253 4.097 4.350 0.001 0.000 0.193 101 E C 2.087 178.731 176.600 0.072 0.000 0.989 101 E CA 1.357 57.802 56.400 0.076 0.000 0.800 101 E CB -0.223 29.511 29.700 0.056 0.000 0.746 101 E HN 0.621 nan 8.360 nan 0.000 0.452 102 Q N -0.521 119.314 119.800 0.059 0.000 2.119 102 Q HA -0.104 4.236 4.340 0.001 0.000 0.201 102 Q C 1.655 177.563 176.000 -0.154 0.000 0.972 102 Q CA 1.094 56.847 55.803 -0.083 0.000 0.847 102 Q CB 0.009 28.636 28.738 -0.184 0.000 0.903 102 Q HN 0.259 nan 8.270 nan 0.000 0.433 103 F N -0.493 119.510 119.950 0.087 0.000 2.664 103 F HA -0.011 4.517 4.527 0.001 0.000 0.296 103 F C 1.757 177.633 175.800 0.127 0.000 1.125 103 F CA -0.094 57.969 58.000 0.104 0.000 1.444 103 F CB 0.040 39.112 39.000 0.120 0.000 1.114 103 F HN 0.052 nan 8.300 nan 0.000 0.576 104 L N 2.099 123.482 121.223 0.267 0.000 2.021 104 L HA -0.160 4.180 4.340 0.001 0.000 0.215 104 L C -0.620 176.406 176.870 0.261 0.000 1.074 104 L CA 2.285 57.271 54.840 0.243 0.000 0.760 104 L CB -1.726 40.425 42.059 0.154 0.000 0.889 104 L HN -0.086 nan 8.230 nan 0.000 0.433 105 P HA -0.154 nan 4.420 nan 0.000 0.222 105 P C 0.980 178.363 177.300 0.138 0.000 1.147 105 P CA 1.481 64.671 63.100 0.149 0.000 0.790 105 P CB -0.115 31.637 31.700 0.085 0.000 0.780 106 K N -1.009 119.488 120.400 0.163 0.000 2.393 106 K HA 0.263 4.584 4.320 0.001 0.000 0.193 106 K C 0.923 177.640 176.600 0.195 0.000 1.026 106 K CA -0.134 56.247 56.287 0.157 0.000 1.064 106 K CB 0.311 32.921 32.500 0.183 0.000 0.833 106 K HN 0.051 nan 8.250 nan 0.000 0.521 107 A N 1.195 124.172 122.820 0.261 0.000 2.340 107 A HA 0.117 4.437 4.320 0.001 0.000 0.268 107 A C 0.734 178.495 177.584 0.296 0.000 1.100 107 A CA -0.237 51.978 52.037 0.298 0.000 0.803 107 A CB 0.605 19.821 19.000 0.360 0.000 1.043 107 A HN 0.072 nan 8.150 nan 0.000 0.488 108 Q N 0.052 120.000 119.800 0.247 0.000 2.350 108 Q HA 0.172 4.513 4.340 0.001 0.000 0.225 108 Q C 0.103 176.282 176.000 0.297 0.000 0.878 108 Q CA 0.707 56.615 55.803 0.175 0.000 0.935 108 Q CB 0.626 29.416 28.738 0.087 0.000 1.099 108 Q HN 0.748 nan 8.270 nan 0.000 0.527 109 K N 0.270 120.872 120.400 0.337 0.000 2.502 109 K HA 0.570 4.890 4.320 0.001 0.000 0.257 109 K C -1.639 175.037 176.600 0.127 0.000 0.938 109 K CA -0.412 56.018 56.287 0.237 0.000 0.819 109 K CB 1.596 34.138 32.500 0.070 0.000 1.333 109 K HN -0.093 nan 8.250 nan 0.000 0.434 110 L N 3.441 124.618 121.223 -0.076 0.000 2.386 110 L HA 0.485 4.825 4.340 0.001 0.000 0.271 110 L C -1.430 175.353 176.870 -0.144 0.000 0.993 110 L CA -1.017 53.731 54.840 -0.153 0.000 0.819 110 L CB 1.603 43.362 42.059 -0.499 0.000 1.294 110 L HN 0.599 nan 8.230 nan 0.000 0.414 111 Y N 3.776 124.057 120.300 -0.031 0.000 2.388 111 Y HA 0.572 5.122 4.550 0.000 0.000 0.328 111 Y C -0.285 175.670 175.900 0.092 0.000 0.963 111 Y CA -0.479 57.690 58.100 0.114 0.000 1.240 111 Y CB 1.241 39.747 38.460 0.078 0.000 1.118 111 Y HN 0.302 nan 8.280 nan 0.000 0.484 112 L N 3.082 124.399 121.223 0.157 0.000 2.346 112 L HA 0.665 5.005 4.340 0.001 0.000 0.274 112 L C -0.240 176.566 176.870 -0.107 0.000 1.007 112 L CA -0.742 54.018 54.840 -0.132 0.000 0.818 112 L CB 2.155 43.918 42.059 -0.493 0.000 1.284 112 L HN 0.440 nan 8.230 nan 0.000 0.424 113 T N 1.006 115.444 114.554 -0.193 0.000 2.772 113 T HA 0.356 4.707 4.350 0.001 0.000 0.288 113 T C -0.493 173.990 174.700 -0.362 0.000 0.994 113 T CA -0.494 61.508 62.100 -0.164 0.000 0.951 113 T CB 0.262 69.093 68.868 -0.061 0.000 0.933 113 T HN 0.323 nan 8.240 nan 0.000 0.447 114 H N 3.851 122.839 119.070 -0.136 0.000 2.597 114 H HA 0.371 4.927 4.556 0.001 0.000 0.303 114 H C -0.034 175.194 175.328 -0.167 0.000 1.057 114 H CA -0.327 55.639 56.048 -0.137 0.000 1.261 114 H CB 0.751 30.467 29.762 -0.076 0.000 1.397 114 H HN 0.489 nan 8.280 nan 0.000 0.461 115 I N 2.362 122.830 120.570 -0.170 0.000 2.353 115 I HA -0.028 4.142 4.170 0.001 0.000 0.293 115 I C 0.809 176.869 176.117 -0.096 0.000 0.992 115 I CA -0.591 60.566 61.300 -0.238 0.000 1.268 115 I CB 1.133 38.734 38.000 -0.666 0.000 1.387 115 I HN 0.416 nan 8.210 nan 0.000 0.478 116 D N 6.576 126.977 120.400 0.003 0.000 2.600 116 D HA 0.382 5.022 4.640 0.001 0.000 0.226 116 D C -0.518 175.859 176.300 0.128 0.000 1.119 116 D CA 0.195 54.243 54.000 0.080 0.000 1.051 116 D CB 0.010 40.887 40.800 0.129 0.000 1.106 116 D HN 0.619 nan 8.370 nan 0.000 0.491 117 A N 2.729 125.584 122.820 0.058 0.000 2.520 117 A HA 0.569 4.889 4.320 0.001 0.000 0.298 117 A C -0.575 177.069 177.584 0.101 0.000 1.051 117 A CA -0.846 51.246 52.037 0.092 0.000 0.690 117 A CB 1.292 20.247 19.000 -0.075 0.000 1.281 117 A HN 0.312 nan 8.150 nan 0.000 0.402 118 E N 0.209 120.479 120.200 0.116 0.000 2.156 118 E HA 0.529 4.879 4.350 0.001 0.000 0.279 118 E C -0.829 175.826 176.600 0.092 0.000 0.965 118 E CA -0.563 55.893 56.400 0.094 0.000 0.789 118 E CB 2.255 32.003 29.700 0.080 0.000 1.098 118 E HN 0.861 nan 8.360 nan 0.000 0.397 119 V N 1.427 121.388 119.914 0.080 0.000 3.048 119 V HA 0.356 4.477 4.120 0.001 0.000 0.303 119 V C -1.235 174.879 176.094 0.034 0.000 1.214 119 V CA -0.755 61.578 62.300 0.056 0.000 0.984 119 V CB 2.081 33.938 31.823 0.057 0.000 1.054 119 V HN 0.745 nan 8.190 nan 0.000 0.430 120 E N 2.220 122.429 120.200 0.015 0.000 2.313 120 E HA 0.703 5.053 4.350 0.001 0.000 0.272 120 E C -0.194 176.394 176.600 -0.020 0.000 1.038 120 E CA 0.199 56.603 56.400 0.007 0.000 0.863 120 E CB 1.634 31.345 29.700 0.018 0.000 1.060 120 E HN 1.363 nan 8.360 nan 0.000 0.402 121 G N 3.110 111.892 108.800 -0.031 0.000 2.633 121 G HA2 0.022 3.982 3.960 0.001 0.000 0.299 121 G HA3 0.022 3.982 3.960 0.001 0.000 0.299 121 G C -0.206 174.644 174.900 -0.084 0.000 1.501 121 G CA -0.567 44.491 45.100 -0.070 0.000 0.887 121 G HN 0.520 nan 8.290 nan 0.000 0.561 122 D N 0.209 120.590 120.400 -0.031 0.000 2.087 122 D HA -0.062 4.579 4.640 0.001 0.000 0.192 122 D C 2.040 178.374 176.300 0.056 0.000 0.993 122 D CA 2.102 56.123 54.000 0.036 0.000 0.828 122 D CB 0.058 40.865 40.800 0.012 0.000 0.968 122 D HN 0.635 nan 8.370 nan 0.000 0.448 123 T N 0.129 114.664 114.554 -0.031 0.000 2.832 123 T HA 0.205 4.556 4.350 0.001 0.000 0.296 123 T C -0.178 174.425 174.700 -0.162 0.000 0.968 123 T CA -0.468 61.639 62.100 0.011 0.000 1.107 123 T CB 0.748 69.659 68.868 0.072 0.000 0.916 123 T HN 0.069 nan 8.240 nan 0.000 0.517 124 H N 2.366 121.522 119.070 0.144 0.000 2.679 124 H HA 0.356 4.912 4.556 0.001 0.000 0.367 124 H C -0.651 174.816 175.328 0.233 0.000 1.162 124 H CA -0.739 55.419 56.048 0.183 0.000 1.181 124 H CB 1.571 31.416 29.762 0.139 0.000 1.693 124 H HN 0.679 nan 8.280 nan 0.000 0.538 125 F N 3.590 123.676 119.950 0.226 0.000 2.459 125 F HA 0.168 4.695 4.527 0.001 0.000 0.346 125 F C -1.967 173.946 175.800 0.188 0.000 1.128 125 F CA -1.794 56.301 58.000 0.157 0.000 1.268 125 F CB 0.530 39.564 39.000 0.058 0.000 1.161 125 F HN 0.302 nan 8.300 nan 0.000 0.583 126 P HA -0.029 nan 4.420 nan 0.000 0.267 126 P C -1.180 176.180 177.300 0.100 0.000 1.200 126 P CA 0.029 63.042 63.100 -0.145 0.000 0.772 126 P CB 0.411 31.968 31.700 -0.238 0.000 0.855 127 D N 1.573 122.032 120.400 0.099 0.000 2.390 127 D HA 0.142 4.782 4.640 0.001 0.000 0.249 127 D C -0.795 175.607 176.300 0.170 0.000 1.144 127 D CA 0.259 54.312 54.000 0.089 0.000 0.880 127 D CB -0.066 40.747 40.800 0.022 0.000 1.182 127 D HN 0.260 nan 8.370 nan 0.000 0.451 128 Y N 0.542 120.916 120.300 0.123 0.000 2.462 128 Y HA 0.524 5.074 4.550 0.001 0.000 0.346 128 Y C -0.442 175.571 175.900 0.188 0.000 0.976 128 Y CA -1.621 56.573 58.100 0.158 0.000 1.044 128 Y CB 0.847 39.318 38.460 0.017 0.000 1.230 128 Y HN 0.149 nan 8.280 nan 0.000 0.455 129 E N 5.767 126.182 120.200 0.359 0.000 2.129 129 E HA 0.270 4.620 4.350 0.001 0.000 0.283 129 E C -2.040 174.815 176.600 0.424 0.000 1.080 129 E CA -2.852 53.707 56.400 0.264 0.000 0.867 129 E CB 1.011 30.849 29.700 0.229 0.000 1.056 129 E HN 0.469 nan 8.360 nan 0.000 0.404 130 P HA -0.149 nan 4.420 nan 0.000 0.218 130 P C 0.109 177.577 177.300 0.279 0.000 1.148 130 P CA 1.019 64.297 63.100 0.297 0.000 0.822 130 P CB 0.342 32.117 31.700 0.125 0.000 0.784 131 D N -0.180 120.332 120.400 0.187 0.000 2.264 131 D HA -0.099 4.542 4.640 0.001 0.000 0.208 131 D C 0.954 177.326 176.300 0.119 0.000 0.966 131 D CA 0.963 55.039 54.000 0.127 0.000 0.864 131 D CB -0.567 40.278 40.800 0.076 0.000 0.933 131 D HN 0.183 nan 8.370 nan 0.000 0.499 132 D N -1.082 119.419 120.400 0.168 0.000 2.340 132 D HA 0.054 4.694 4.640 0.001 0.000 0.220 132 D C -0.289 175.868 176.300 -0.239 0.000 1.039 132 D CA 0.136 54.111 54.000 -0.040 0.000 0.866 132 D CB 0.127 40.858 40.800 -0.115 0.000 0.913 132 D HN 0.213 nan 8.370 nan 0.000 0.523 133 W N 0.541 121.909 121.300 0.112 0.000 3.032 133 W HA 0.362 5.022 4.660 0.000 0.000 0.335 133 W C -0.193 176.377 176.519 0.084 0.000 1.154 133 W CA -1.013 56.393 57.345 0.101 0.000 1.204 133 W CB 1.339 30.885 29.460 0.143 0.000 1.416 133 W HN -0.376 nan 8.180 nan 0.000 0.521 134 E N 1.352 121.728 120.200 0.294 0.000 2.171 134 E HA 0.413 4.763 4.350 0.001 0.000 0.271 134 E C -0.732 175.982 176.600 0.190 0.000 0.916 134 E CA -0.523 55.992 56.400 0.191 0.000 0.774 134 E CB 1.653 31.422 29.700 0.116 0.000 1.128 134 E HN 0.236 nan 8.360 nan 0.000 0.403 135 S N 3.176 118.968 115.700 0.154 0.000 2.481 135 S HA 0.110 4.581 4.470 0.001 0.000 0.276 135 S C 0.673 175.346 174.600 0.121 0.000 1.247 135 S CA -0.317 57.963 58.200 0.133 0.000 1.053 135 S CB 0.682 63.945 63.200 0.105 0.000 0.925 135 S HN 0.517 nan 8.310 nan 0.000 0.491 136 V N 3.607 123.609 119.914 0.146 0.000 3.605 136 V HA 0.595 4.716 4.120 0.001 0.000 0.284 136 V C -0.244 176.003 176.094 0.255 0.000 1.386 136 V CA -0.179 62.215 62.300 0.156 0.000 1.053 136 V CB -0.549 31.348 31.823 0.123 0.000 0.857 136 V HN 0.704 nan 8.190 nan 0.000 0.436 137 F N 1.394 121.392 119.950 0.080 0.000 2.635 137 F HA 0.742 5.269 4.527 0.001 0.000 0.314 137 F C -0.851 175.021 175.800 0.119 0.000 1.119 137 F CA 0.040 58.105 58.000 0.107 0.000 1.000 137 F CB 1.815 40.905 39.000 0.150 0.000 1.278 137 F HN 0.148 nan 8.300 nan 0.000 0.446 138 S N 4.564 119.807 115.700 -0.762 0.000 2.536 138 S HA 0.724 5.195 4.470 0.001 0.000 0.271 138 S C -1.619 172.530 174.600 -0.752 0.000 1.134 138 S CA -0.547 57.320 58.200 -0.554 0.000 0.897 138 S CB 2.063 65.133 63.200 -0.216 0.000 1.094 138 S HN 0.934 nan 8.310 nan 0.000 0.473 139 E N 2.409 122.308 120.200 -0.501 0.000 2.415 139 E HA 0.371 4.721 4.350 0.001 0.000 0.302 139 E C -1.945 174.468 176.600 -0.313 0.000 0.907 139 E CA -0.618 55.553 56.400 -0.381 0.000 0.798 139 E CB 1.132 30.656 29.700 -0.294 0.000 1.315 139 E HN 0.610 nan 8.360 nan 0.000 0.396 140 F N 4.722 124.376 119.950 -0.493 0.000 2.385 140 F HA 0.443 4.971 4.527 0.000 0.000 0.336 140 F C -0.667 174.610 175.800 -0.871 0.000 1.100 140 F CA 0.006 57.675 58.000 -0.551 0.000 1.116 140 F CB 0.751 39.528 39.000 -0.372 0.000 1.166 140 F HN 0.460 nan 8.300 nan 0.000 0.511 141 H N 4.582 122.570 119.070 -1.803 0.000 2.689 141 H HA 0.214 4.770 4.556 0.001 0.000 0.346 141 H C -0.869 173.520 175.328 -1.565 0.000 1.037 141 H CA -0.806 54.334 56.048 -1.513 0.000 1.234 141 H CB 1.716 30.418 29.762 -1.767 0.000 1.572 141 H HN 0.608 nan 8.280 nan 0.000 0.524 142 D N 0.997 120.979 120.400 -0.696 0.000 2.354 142 D HA 0.326 4.967 4.640 0.001 0.000 0.247 142 D C 0.339 176.530 176.300 -0.181 0.000 1.138 142 D CA -0.317 53.469 54.000 -0.356 0.000 0.958 142 D CB 1.686 42.435 40.800 -0.084 0.000 1.144 142 D HN 0.600 nan 8.370 nan 0.000 0.458 143 A N 1.005 123.791 122.820 -0.056 0.000 2.346 143 A HA 0.391 4.711 4.320 0.001 0.000 0.252 143 A C -0.064 177.532 177.584 0.021 0.000 1.089 143 A CA -0.029 52.024 52.037 0.027 0.000 0.797 143 A CB 0.406 19.412 19.000 0.009 0.000 1.047 143 A HN 0.674 nan 8.150 nan 0.000 0.494 144 D N -1.982 118.440 120.400 0.037 0.000 2.921 144 D HA 0.511 5.152 4.640 0.001 0.000 0.329 144 D C 0.615 176.929 176.300 0.024 0.000 1.293 144 D CA 0.068 54.084 54.000 0.028 0.000 0.964 144 D CB 0.423 41.246 40.800 0.038 0.000 1.435 144 D HN 0.513 nan 8.370 nan 0.000 0.548 145 A N -0.841 121.992 122.820 0.022 0.000 1.972 145 A HA -0.176 4.144 4.320 0.001 0.000 0.219 145 A C 1.846 179.444 177.584 0.023 0.000 1.169 145 A CA 1.615 53.663 52.037 0.019 0.000 0.635 145 A CB -0.743 18.267 19.000 0.018 0.000 0.810 145 A HN 0.495 nan 8.150 nan 0.000 0.446 146 Q N -0.458 119.360 119.800 0.030 0.000 2.250 146 Q HA 0.047 4.387 4.340 0.001 0.000 0.200 146 Q C -0.265 175.756 176.000 0.035 0.000 0.941 146 Q CA 0.376 56.197 55.803 0.031 0.000 0.872 146 Q CB 0.051 28.808 28.738 0.033 0.000 0.965 146 Q HN 0.588 nan 8.270 nan 0.000 0.480 147 N N 1.117 119.843 118.700 0.044 0.000 2.469 147 N HA 0.058 4.799 4.740 0.001 0.000 0.253 147 N C 0.690 176.244 175.510 0.073 0.000 0.970 147 N CA 0.084 53.167 53.050 0.054 0.000 0.940 147 N CB 1.815 40.345 38.487 0.071 0.000 1.128 147 N HN 0.089 nan 8.380 nan 0.000 0.503 148 S N 2.071 117.833 115.700 0.104 0.000 2.365 148 S HA -0.166 4.304 4.470 0.001 0.000 0.225 148 S C 0.462 175.014 174.600 -0.082 0.000 1.039 148 S CA 1.168 59.417 58.200 0.081 0.000 1.033 148 S CB -0.247 63.085 63.200 0.220 0.000 0.887 148 S HN 0.650 nan 8.310 nan 0.000 0.447 149 H N 0.387 119.501 119.070 0.073 0.000 2.864 149 H HA 0.690 5.247 4.556 0.001 0.000 0.354 149 H C -0.154 175.230 175.328 0.094 0.000 1.208 149 H CA -0.255 55.835 56.048 0.071 0.000 1.191 149 H CB 1.554 31.351 29.762 0.059 0.000 1.889 149 H HN 0.383 nan 8.280 nan 0.000 0.574 150 S N 0.400 116.213 115.700 0.188 0.000 2.632 150 S HA 0.566 5.036 4.470 0.001 0.000 0.271 150 S C -1.005 173.614 174.600 0.031 0.000 1.260 150 S CA -0.579 57.619 58.200 -0.004 0.000 1.010 150 S CB 0.511 63.675 63.200 -0.060 0.000 0.965 150 S HN 0.644 nan 8.310 nan 0.000 0.534 151 Y N -2.030 118.020 120.300 -0.417 0.000 2.625 151 Y HA 0.762 5.313 4.550 0.001 0.000 0.338 151 Y C -1.008 174.581 175.900 -0.518 0.000 1.123 151 Y CA -1.844 55.998 58.100 -0.431 0.000 1.046 151 Y CB 0.745 38.879 38.460 -0.543 0.000 1.299 151 Y HN 0.885 nan 8.280 nan 0.000 0.464 152 C N 3.440 122.566 119.300 -0.291 0.000 2.381 152 C HA 0.741 5.201 4.460 0.001 0.000 0.328 152 C C -1.354 173.534 174.990 -0.170 0.000 1.190 152 C CA -0.809 58.077 59.018 -0.220 0.000 1.369 152 C CB -1.220 26.542 27.740 0.038 0.000 2.029 152 C HN 0.626 nan 8.230 nan 0.000 0.448 153 F N 3.873 123.729 119.950 -0.156 0.000 2.396 153 F HA 0.589 5.116 4.527 0.001 0.000 0.343 153 F C 0.518 176.245 175.800 -0.122 0.000 1.104 153 F CA 0.027 57.828 58.000 -0.332 0.000 1.161 153 F CB 0.841 39.396 39.000 -0.742 0.000 1.146 153 F HN 0.619 nan 8.300 nan 0.000 0.522 154 E N 3.192 123.553 120.200 0.269 0.000 2.331 154 E HA 0.615 4.965 4.350 0.001 0.000 0.275 154 E C -1.708 175.106 176.600 0.357 0.000 0.895 154 E CA -0.588 55.978 56.400 0.275 0.000 0.753 154 E CB 1.847 31.685 29.700 0.230 0.000 1.216 154 E HN 0.562 nan 8.360 nan 0.000 0.434 155 I N 4.800 125.579 120.570 0.348 0.000 2.436 155 I HA 0.376 4.547 4.170 0.001 0.000 0.289 155 I C -0.738 175.431 176.117 0.087 0.000 1.010 155 I CA -0.699 60.686 61.300 0.141 0.000 1.098 155 I CB 1.322 39.350 38.000 0.046 0.000 1.266 155 I HN 0.364 nan 8.210 nan 0.000 0.434 156 L N 5.996 127.224 121.223 0.008 0.000 2.362 156 L HA 0.598 4.938 4.340 0.001 0.000 0.271 156 L C -0.559 176.453 176.870 0.237 0.000 1.002 156 L CA -0.686 54.228 54.840 0.124 0.000 0.818 156 L CB 2.161 44.269 42.059 0.081 0.000 1.298 156 L HN 0.555 nan 8.230 nan 0.000 0.420 157 E N 1.645 122.037 120.200 0.321 0.000 2.238 157 E HA 0.391 4.741 4.350 0.001 0.000 0.267 157 E C -0.992 175.726 176.600 0.196 0.000 0.887 157 E CA -1.004 55.558 56.400 0.271 0.000 0.769 157 E CB 2.877 32.641 29.700 0.105 0.000 1.187 157 E HN 0.367 nan 8.360 nan 0.000 0.416 158 R N 2.590 123.017 120.500 -0.122 0.000 2.489 158 R HA 0.080 4.420 4.340 0.001 0.000 0.287 158 R C 0.161 176.285 176.300 -0.293 0.000 1.053 158 R CA 0.178 55.889 56.100 -0.649 0.000 1.036 158 R CB 0.442 30.260 30.300 -0.803 0.000 0.966 158 R HN 0.451 nan 8.270 nan 0.000 0.432 159 R N 0.000 120.339 120.500 -0.269 0.000 2.786 159 R HA 0.000 4.340 4.340 0.001 0.000 0.208 159 R CA 0.000 56.023 56.100 -0.128 0.000 0.921 159 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535