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 2fw8_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAH RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAG LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.601 174.600 0.001 0.000 1.055 20 S CA 0.000 58.202 58.200 0.003 0.000 1.107 20 S CB 0.000 63.200 63.200 0.001 0.000 0.593 21 A N 4.160 126.984 122.820 0.007 0.000 2.477 21 A HA 0.582 4.902 4.320 -0.000 0.000 0.246 21 A C -2.385 175.210 177.584 0.018 0.000 1.078 21 A CA -0.818 51.223 52.037 0.008 0.000 0.770 21 A CB -0.339 18.667 19.000 0.009 0.000 1.011 21 A HN 0.474 nan 8.150 nan 0.000 0.494 22 P HA 0.114 nan 4.420 nan 0.000 0.268 22 P C 0.557 177.891 177.300 0.057 0.000 1.204 22 P CA 0.180 63.307 63.100 0.045 0.000 0.768 22 P CB 0.996 32.725 31.700 0.048 0.000 0.842 23 V N 0.842 120.801 119.914 0.076 0.000 3.556 23 V HA 0.255 4.375 4.120 -0.000 0.000 0.287 23 V C 0.338 176.481 176.094 0.081 0.000 1.422 23 V CA 0.135 62.477 62.300 0.071 0.000 1.038 23 V CB 0.423 32.284 31.823 0.063 0.000 0.850 23 V HN 0.197 nan 8.190 nan 0.000 0.437 24 V N 1.095 121.074 119.914 0.108 0.000 2.638 24 V HA 0.875 4.995 4.120 -0.000 0.000 0.306 24 V C 0.338 176.531 176.094 0.165 0.000 1.052 24 V CA 0.062 62.429 62.300 0.111 0.000 0.885 24 V CB 1.590 33.455 31.823 0.069 0.000 0.999 24 V HN 0.400 nan 8.190 nan 0.000 0.424 25 G N 4.141 113.042 108.800 0.169 0.000 2.417 25 G HA2 0.740 4.700 3.960 -0.000 0.000 0.320 25 G HA3 0.740 4.700 3.960 -0.000 0.000 0.320 25 G C -0.950 174.059 174.900 0.182 0.000 1.204 25 G CA -0.483 44.759 45.100 0.236 0.000 0.923 25 G HN 0.606 nan 8.290 nan 0.000 0.466 26 I N 3.549 124.214 120.570 0.159 0.000 2.330 26 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 26 I C 0.070 176.218 176.117 0.051 0.000 1.001 26 I CA -0.665 60.702 61.300 0.111 0.000 1.193 26 I CB 1.414 39.503 38.000 0.148 0.000 1.345 26 I HN 0.438 nan 8.210 nan 0.000 0.461 27 I N 5.321 125.894 120.570 0.005 0.000 2.689 27 I HA 0.737 4.907 4.170 -0.000 0.000 0.299 27 I C -0.734 175.371 176.117 -0.021 0.000 1.059 27 I CA -0.835 60.415 61.300 -0.084 0.000 1.055 27 I CB 2.291 40.153 38.000 -0.230 0.000 1.243 27 I HN 0.586 nan 8.210 nan 0.000 0.425 28 M N 2.520 122.104 119.600 -0.026 0.000 2.531 28 M HA 0.559 5.039 4.480 -0.000 0.000 0.286 28 M C 0.226 176.519 176.300 -0.012 0.000 1.232 28 M CA -0.620 54.688 55.300 0.012 0.000 0.877 28 M CB 1.955 34.602 32.600 0.079 0.000 1.726 28 M HN 0.702 nan 8.290 nan 0.000 0.463 29 G N 1.318 110.115 108.800 -0.004 0.000 2.432 29 G HA2 0.096 4.056 3.960 -0.000 0.000 0.219 29 G HA3 0.096 4.056 3.960 -0.000 0.000 0.219 29 G C 0.377 175.279 174.900 0.003 0.000 1.135 29 G CA 1.099 46.191 45.100 -0.012 0.000 0.767 29 G HN 1.089 nan 8.290 nan 0.000 0.550 30 S N -2.751 112.962 115.700 0.022 0.000 2.636 30 S HA 0.344 4.814 4.470 -0.000 0.000 0.268 30 S C 0.358 174.988 174.600 0.049 0.000 1.159 30 S CA 0.063 58.279 58.200 0.025 0.000 0.815 30 S CB 1.428 64.647 63.200 0.032 0.000 1.130 30 S HN -0.017 nan 8.310 nan 0.000 0.471 31 Q N 1.736 121.558 119.800 0.037 0.000 2.181 31 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 31 Q C 1.934 178.010 176.000 0.126 0.000 0.980 31 Q CA 2.757 58.597 55.803 0.061 0.000 0.862 31 Q CB -0.746 28.007 28.738 0.024 0.000 0.905 31 Q HN 0.897 nan 8.270 nan 0.000 0.429 32 S N -0.769 114.986 115.700 0.091 0.000 2.469 32 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 32 S C 1.057 175.719 174.600 0.103 0.000 0.998 32 S CA 1.119 59.373 58.200 0.090 0.000 0.957 32 S CB -0.168 63.068 63.200 0.061 0.000 0.764 32 S HN 0.390 nan 8.310 nan 0.000 0.514 33 D N 0.159 120.631 120.400 0.120 0.000 2.333 33 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 33 D C 1.312 177.715 176.300 0.172 0.000 0.984 33 D CA 0.173 54.242 54.000 0.116 0.000 0.873 33 D CB -0.405 40.453 40.800 0.098 0.000 0.935 33 D HN 0.601 nan 8.370 nan 0.000 0.521 34 W N 2.104 123.402 121.300 -0.003 0.000 2.338 34 W HA -0.254 4.406 4.660 -0.000 0.000 0.304 34 W C 1.834 178.343 176.519 -0.018 0.000 1.212 34 W CA 1.194 58.531 57.345 -0.013 0.000 1.264 34 W CB 0.269 29.718 29.460 -0.018 0.000 1.142 34 W HN -0.085 nan 8.180 nan 0.000 0.512 35 E N 0.200 120.345 120.200 -0.092 0.000 2.171 35 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 35 E C 1.866 178.348 176.600 -0.197 0.000 0.997 35 E CA 2.559 58.835 56.400 -0.206 0.000 0.810 35 E CB -0.524 29.153 29.700 -0.039 0.000 0.738 35 E HN 0.106 nan 8.360 nan 0.000 0.467 36 T N -0.164 114.337 114.554 -0.088 0.000 2.953 36 T HA 0.042 4.392 4.350 -0.000 0.000 0.247 36 T C 1.483 176.169 174.700 -0.023 0.000 1.029 36 T CA 0.950 63.064 62.100 0.024 0.000 1.144 36 T CB -0.028 68.858 68.868 0.031 0.000 0.870 36 T HN 0.107 nan 8.240 nan 0.000 0.446 37 M N 2.229 121.776 119.600 -0.089 0.000 2.460 37 M HA 0.056 4.536 4.480 -0.000 0.000 0.263 37 M C 2.195 178.307 176.300 -0.314 0.000 1.071 37 M CA 0.914 56.173 55.300 -0.069 0.000 1.096 37 M CB -1.097 31.577 32.600 0.123 0.000 1.408 37 M HN 0.365 nan 8.290 nan 0.000 0.463 38 R N -0.608 119.337 120.500 -0.925 0.000 2.193 38 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 38 R C 1.554 177.471 176.300 -0.638 0.000 1.110 38 R CA 1.241 56.539 56.100 -1.336 0.000 0.988 38 R CB -0.858 28.345 30.300 -1.828 0.000 0.871 38 R HN 0.424 nan 8.270 nan 0.000 0.458 39 H N 0.764 119.645 119.070 -0.314 0.000 2.428 39 H HA 0.094 4.650 4.556 0.000 0.000 0.296 39 H C 2.155 177.405 175.328 -0.131 0.000 1.062 39 H CA 1.445 57.389 56.048 -0.174 0.000 1.350 39 H CB 0.078 29.760 29.762 -0.134 0.000 1.403 39 H HN 0.461 nan 8.280 nan 0.000 0.533 40 A N 1.002 123.803 122.820 -0.032 0.000 1.897 40 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 40 A C 2.205 179.726 177.584 -0.105 0.000 1.181 40 A CA 1.607 53.608 52.037 -0.060 0.000 0.620 40 A CB -0.371 18.606 19.000 -0.038 0.000 0.821 40 A HN 0.391 nan 8.150 nan 0.000 0.443 41 D N 0.037 120.405 120.400 -0.053 0.000 2.104 41 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 41 D C 2.006 178.310 176.300 0.006 0.000 0.994 41 D CA 1.868 55.885 54.000 0.029 0.000 0.830 41 D CB -0.213 40.762 40.800 0.291 0.000 0.959 41 D HN 0.315 nan 8.370 nan 0.000 0.452 42 A N 0.549 123.362 122.820 -0.012 0.000 1.908 42 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 42 A C 2.261 179.849 177.584 0.006 0.000 1.181 42 A CA 1.266 53.311 52.037 0.014 0.000 0.627 42 A CB -0.898 18.096 19.000 -0.010 0.000 0.818 42 A HN 0.449 nan 8.150 nan 0.000 0.445 43 L N -0.183 121.015 121.223 -0.042 0.000 2.056 43 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 43 L C 2.329 179.116 176.870 -0.139 0.000 1.078 43 L CA 1.769 56.554 54.840 -0.092 0.000 0.749 43 L CB -0.975 40.986 42.059 -0.163 0.000 0.901 43 L HN 0.454 nan 8.230 nan 0.000 0.433 44 L N -0.691 120.413 121.223 -0.199 0.000 2.083 44 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 44 L C 2.426 179.262 176.870 -0.056 0.000 1.083 44 L CA 1.601 56.301 54.840 -0.234 0.000 0.752 44 L CB -0.916 40.792 42.059 -0.584 0.000 0.899 44 L HN 0.252 nan 8.230 nan 0.000 0.433 45 T N -0.988 113.592 114.554 0.044 0.000 2.777 45 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 45 T C 1.777 176.526 174.700 0.082 0.000 1.040 45 T CA 1.437 63.625 62.100 0.147 0.000 1.141 45 T CB -0.090 68.883 68.868 0.175 0.000 0.868 45 T HN 0.373 nan 8.240 nan 0.000 0.444 46 E N 0.666 120.902 120.200 0.061 0.000 2.085 46 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 46 E C 1.585 178.230 176.600 0.074 0.000 0.994 46 E CA 0.921 57.372 56.400 0.085 0.000 0.801 46 E CB -0.157 29.619 29.700 0.127 0.000 0.743 46 E HN 0.433 nan 8.360 nan 0.000 0.453 47 L N 0.567 121.799 121.223 0.015 0.000 2.612 47 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 47 L C -0.087 176.790 176.870 0.012 0.000 1.140 47 L CA 0.178 55.018 54.840 -0.001 0.000 0.896 47 L CB -0.160 41.845 42.059 -0.091 0.000 1.065 47 L HN 0.142 nan 8.230 nan 0.000 0.447 48 E N 0.683 120.904 120.200 0.036 0.000 2.320 48 E HA -0.217 4.133 4.350 -0.000 0.000 0.234 48 E C -0.247 176.380 176.600 0.045 0.000 1.183 48 E CA 0.246 56.674 56.400 0.048 0.000 0.713 48 E CB -1.331 28.391 29.700 0.037 0.000 1.226 48 E HN 0.453 nan 8.360 nan 0.000 0.382 49 I N 1.007 121.613 120.570 0.060 0.000 2.307 49 I HA 0.239 4.409 4.170 -0.000 0.000 0.289 49 I C -2.105 174.123 176.117 0.185 0.000 1.021 49 I CA -2.289 59.049 61.300 0.064 0.000 1.224 49 I CB 0.936 38.935 38.000 -0.003 0.000 1.376 49 I HN -0.179 nan 8.210 nan 0.000 0.470 50 P HA 0.050 nan 4.420 nan 0.000 0.264 50 P C -0.976 176.430 177.300 0.177 0.000 1.193 50 P CA 0.553 63.717 63.100 0.107 0.000 0.763 50 P CB 0.312 32.040 31.700 0.047 0.000 0.810 51 H N 0.829 119.915 119.070 0.027 0.000 2.981 51 H HA 0.505 5.061 4.556 0.000 0.000 0.327 51 H C -1.305 174.051 175.328 0.045 0.000 1.342 51 H CA -1.051 55.021 56.048 0.040 0.000 1.123 51 H CB 1.494 31.281 29.762 0.042 0.000 1.851 51 H HN 0.445 nan 8.280 nan 0.000 0.531 52 E N 0.878 121.140 120.200 0.103 0.000 2.256 52 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 52 E C -1.212 175.467 176.600 0.132 0.000 0.892 52 E CA -1.182 55.243 56.400 0.042 0.000 0.775 52 E CB 2.503 32.250 29.700 0.079 0.000 1.207 52 E HN 0.504 nan 8.360 nan 0.000 0.420 53 T N 2.964 117.555 114.554 0.061 0.000 2.847 53 T HA 0.492 4.842 4.350 -0.000 0.000 0.291 53 T C -0.511 174.157 174.700 -0.052 0.000 0.998 53 T CA -0.545 61.594 62.100 0.066 0.000 0.967 53 T CB 0.316 69.248 68.868 0.107 0.000 0.954 53 T HN 0.371 nan 8.240 nan 0.000 0.441 54 L N 2.489 123.667 121.223 -0.076 0.000 2.341 54 L HA 0.686 5.026 4.340 -0.000 0.000 0.254 54 L C -0.811 175.971 176.870 -0.146 0.000 1.040 54 L CA -1.298 53.458 54.840 -0.141 0.000 0.837 54 L CB 2.109 44.056 42.059 -0.188 0.000 1.425 54 L HN 0.486 nan 8.230 nan 0.000 0.414 55 I N 1.627 122.110 120.570 -0.144 0.000 2.339 55 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 55 I C -1.041 174.997 176.117 -0.132 0.000 0.994 55 I CA -0.664 60.569 61.300 -0.112 0.000 1.191 55 I CB 1.776 39.723 38.000 -0.088 0.000 1.343 55 I HN 0.138 nan 8.210 nan 0.000 0.458 56 V N 4.977 124.811 119.914 -0.133 0.000 2.532 56 V HA 0.225 4.345 4.120 -0.000 0.000 0.294 56 V C -0.261 175.786 176.094 -0.077 0.000 1.036 56 V CA -0.517 61.703 62.300 -0.133 0.000 0.876 56 V CB 1.848 33.530 31.823 -0.235 0.000 1.012 56 V HN 0.743 nan 8.190 nan 0.000 0.432 57 S N 3.308 118.980 115.700 -0.046 0.000 2.429 57 S HA 0.626 5.096 4.470 -0.000 0.000 0.302 57 S C 1.219 175.807 174.600 -0.020 0.000 1.115 57 S CA 0.206 58.388 58.200 -0.031 0.000 1.095 57 S CB 1.636 64.836 63.200 0.000 0.000 0.987 57 S HN 1.007 nan 8.310 nan 0.000 0.474 58 A N 4.162 126.937 122.820 -0.075 0.000 1.930 58 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 58 A C 1.603 179.204 177.584 0.028 0.000 1.175 58 A CA 1.539 53.548 52.037 -0.047 0.000 0.627 58 A CB -0.890 18.012 19.000 -0.164 0.000 0.815 58 A HN 1.016 nan 8.150 nan 0.000 0.443 59 H N -1.559 117.543 119.070 0.053 0.000 2.415 59 H HA 0.114 4.670 4.556 -0.000 0.000 0.297 59 H C 2.249 177.598 175.328 0.035 0.000 1.048 59 H CA 0.854 56.928 56.048 0.043 0.000 1.365 59 H CB 0.178 29.959 29.762 0.032 0.000 1.421 59 H HN 0.361 nan 8.280 nan 0.000 0.533 60 R N 0.269 120.854 120.500 0.142 0.000 2.206 60 R HA 0.041 4.381 4.340 -0.000 0.000 0.198 60 R C 0.490 176.822 176.300 0.053 0.000 0.986 60 R CA 1.253 57.402 56.100 0.082 0.000 1.029 60 R CB 0.608 30.943 30.300 0.058 0.000 0.966 60 R HN 0.185 nan 8.270 nan 0.000 0.487 61 T N -1.528 113.052 114.554 0.044 0.000 3.585 61 T HA 0.239 4.589 4.350 -0.000 0.000 0.252 61 T C -2.058 172.660 174.700 0.029 0.000 1.382 61 T CA -1.547 60.567 62.100 0.022 0.000 1.584 61 T CB 1.248 70.114 68.868 -0.003 0.000 0.892 61 T HN -0.134 nan 8.240 nan 0.000 0.671 62 P HA -0.109 nan 4.420 nan 0.000 0.215 62 P C 0.776 178.088 177.300 0.020 0.000 1.153 62 P CA 1.209 64.368 63.100 0.098 0.000 0.853 62 P CB 0.288 32.075 31.700 0.145 0.000 0.788 63 D N -0.544 119.849 120.400 -0.012 0.000 2.178 63 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 63 D C 2.226 178.455 176.300 -0.119 0.000 0.974 63 D CA 0.699 54.650 54.000 -0.081 0.000 0.841 63 D CB -0.448 40.326 40.800 -0.044 0.000 0.953 63 D HN 0.224 nan 8.370 nan 0.000 0.478 64 R N 0.458 120.918 120.500 -0.066 0.000 2.092 64 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 64 R C 2.222 178.489 176.300 -0.055 0.000 1.119 64 R CA 0.717 56.786 56.100 -0.052 0.000 0.970 64 R CB -0.268 30.011 30.300 -0.035 0.000 0.864 64 R HN 0.107 nan 8.270 nan 0.000 0.440 65 L N 0.777 121.961 121.223 -0.065 0.000 2.056 65 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 65 L C 2.274 178.995 176.870 -0.248 0.000 1.078 65 L CA 2.080 56.902 54.840 -0.030 0.000 0.749 65 L CB -0.754 41.353 42.059 0.080 0.000 0.901 65 L HN 0.211 nan 8.230 nan 0.000 0.433 66 A N -0.546 121.866 122.820 -0.679 0.000 1.883 66 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 66 A C 2.114 179.227 177.584 -0.784 0.000 1.186 66 A CA 2.134 53.263 52.037 -1.512 0.000 0.624 66 A CB -1.172 17.032 19.000 -1.327 0.000 0.822 66 A HN 0.602 nan 8.150 nan 0.000 0.444 67 D N -2.242 117.917 120.400 -0.402 0.000 2.097 67 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 67 D C 1.775 177.989 176.300 -0.144 0.000 0.989 67 D CA 1.575 55.439 54.000 -0.227 0.000 0.827 67 D CB -0.296 40.428 40.800 -0.128 0.000 0.966 67 D HN 0.495 nan 8.370 nan 0.000 0.456 68 Y N 0.748 120.947 120.300 -0.169 0.000 2.097 68 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 68 Y C 2.211 178.072 175.900 -0.065 0.000 1.152 68 Y CA 2.280 60.325 58.100 -0.092 0.000 1.136 68 Y CB -0.697 37.727 38.460 -0.061 0.000 0.975 68 Y HN 0.055 nan 8.280 nan 0.000 0.498 69 A N 0.990 123.829 122.820 0.032 0.000 1.898 69 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 69 A C 2.229 179.805 177.584 -0.013 0.000 1.181 69 A CA 1.897 53.970 52.037 0.061 0.000 0.620 69 A CB -0.744 18.427 19.000 0.285 0.000 0.819 69 A HN 0.660 nan 8.150 nan 0.000 0.442 70 R N -0.243 120.202 120.500 -0.092 0.000 2.189 70 R HA -0.053 4.287 4.340 -0.000 0.000 0.218 70 R C 1.597 177.848 176.300 -0.081 0.000 1.074 70 R CA 1.773 57.842 56.100 -0.052 0.000 0.991 70 R CB -1.027 29.209 30.300 -0.106 0.000 0.883 70 R HN 0.488 nan 8.270 nan 0.000 0.457 71 T N -3.147 111.322 114.554 -0.143 0.000 3.086 71 T HA 0.389 4.739 4.350 -0.000 0.000 0.250 71 T C 1.932 176.523 174.700 -0.182 0.000 1.074 71 T CA 0.125 62.140 62.100 -0.142 0.000 0.988 71 T CB 0.604 69.387 68.868 -0.141 0.000 0.988 71 T HN 0.266 nan 8.240 nan 0.000 0.530 72 A N 2.232 124.904 122.820 -0.247 0.000 1.873 72 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 72 A C 2.801 180.303 177.584 -0.136 0.000 1.193 72 A CA 2.178 54.050 52.037 -0.274 0.000 0.629 72 A CB -1.546 17.296 19.000 -0.263 0.000 0.826 72 A HN 0.787 nan 8.150 nan 0.000 0.447 73 A N -0.444 122.328 122.820 -0.081 0.000 1.883 73 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 73 A C 1.905 179.462 177.584 -0.045 0.000 1.186 73 A CA 1.808 53.818 52.037 -0.045 0.000 0.624 73 A CB -0.663 18.321 19.000 -0.026 0.000 0.822 73 A HN 0.665 nan 8.150 nan 0.000 0.444 74 E N -0.573 119.595 120.200 -0.053 0.000 2.118 74 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 74 E C 2.074 178.646 176.600 -0.047 0.000 0.992 74 E CA 1.084 57.456 56.400 -0.046 0.000 0.804 74 E CB -0.166 29.505 29.700 -0.049 0.000 0.741 74 E HN 0.512 nan 8.360 nan 0.000 0.458 75 R N -0.692 119.768 120.500 -0.067 0.000 2.323 75 R HA 0.009 4.349 4.340 -0.000 0.000 0.198 75 R C 1.108 177.386 176.300 -0.037 0.000 0.988 75 R CA 0.570 56.634 56.100 -0.060 0.000 1.041 75 R CB 0.334 30.578 30.300 -0.092 0.000 0.926 75 R HN 0.312 nan 8.270 nan 0.000 0.476 76 G N 0.468 109.251 108.800 -0.029 0.000 2.176 76 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 76 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 76 G C 0.127 175.032 174.900 0.009 0.000 0.986 76 G CA -0.492 44.605 45.100 -0.005 0.000 0.643 76 G HN 0.132 nan 8.290 nan 0.000 0.522 77 L N 0.242 121.459 121.223 -0.009 0.000 2.461 77 L HA 0.333 4.673 4.340 -0.000 0.000 0.272 77 L C 1.345 178.234 176.870 0.033 0.000 1.197 77 L CA -0.113 54.736 54.840 0.014 0.000 0.836 77 L CB 0.632 42.682 42.059 -0.014 0.000 1.105 77 L HN 0.105 nan 8.230 nan 0.000 0.477 78 N N 0.369 119.108 118.700 0.066 0.000 2.460 78 N HA 0.165 4.905 4.740 -0.000 0.000 0.193 78 N C -0.788 174.771 175.510 0.082 0.000 1.080 78 N CA 0.284 53.389 53.050 0.091 0.000 0.869 78 N CB 0.909 39.498 38.487 0.171 0.000 1.201 78 N HN 0.252 nan 8.380 nan 0.000 0.457 79 V N 1.115 121.074 119.914 0.075 0.000 2.888 79 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 79 V C -0.985 175.155 176.094 0.077 0.000 1.114 79 V CA -0.813 61.527 62.300 0.067 0.000 0.940 79 V CB 2.866 34.720 31.823 0.053 0.000 1.021 79 V HN -0.070 nan 8.190 nan 0.000 0.426 80 I N 4.264 124.884 120.570 0.083 0.000 2.465 80 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 80 I C -0.890 175.278 176.117 0.084 0.000 1.014 80 I CA -0.492 60.878 61.300 0.116 0.000 1.093 80 I CB 2.051 40.145 38.000 0.157 0.000 1.267 80 I HN 0.419 nan 8.210 nan 0.000 0.431 81 I N 5.641 126.258 120.570 0.079 0.000 2.355 81 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 81 I C -0.017 176.133 176.117 0.054 0.000 0.999 81 I CA -0.359 60.970 61.300 0.049 0.000 1.163 81 I CB 1.652 39.668 38.000 0.028 0.000 1.316 81 I HN 0.588 nan 8.210 nan 0.000 0.454 82 A N 4.964 127.810 122.820 0.044 0.000 2.318 82 A HA 0.853 5.173 4.320 -0.000 0.000 0.317 82 A C -0.144 177.455 177.584 0.026 0.000 1.159 82 A CA -0.506 51.552 52.037 0.035 0.000 0.799 82 A CB 1.340 20.364 19.000 0.040 0.000 1.194 82 A HN 0.782 nan 8.150 nan 0.000 0.479 83 G N 0.285 109.100 108.800 0.026 0.000 2.495 83 G HA2 0.845 4.805 3.960 -0.000 0.000 0.318 83 G HA3 0.845 4.805 3.960 -0.000 0.000 0.318 83 G C -0.553 174.359 174.900 0.020 0.000 1.257 83 G CA 0.017 45.132 45.100 0.026 0.000 0.962 83 G HN 1.851 nan 8.290 nan 0.000 0.483 84 A N 0.247 123.077 122.820 0.016 0.000 2.597 84 A HA 0.932 5.252 4.320 -0.000 0.000 0.292 84 A C -0.204 177.392 177.584 0.019 0.000 1.057 84 A CA -0.044 52.000 52.037 0.012 0.000 0.674 84 A CB 1.283 20.276 19.000 -0.012 0.000 1.278 84 A HN 1.830 nan 8.150 nan 0.000 0.416 85 G N -1.029 107.788 108.800 0.027 0.000 2.600 85 G HA2 0.818 4.778 3.960 -0.000 0.000 0.303 85 G HA3 0.818 4.778 3.960 -0.000 0.000 0.303 85 G C 0.671 175.597 174.900 0.042 0.000 1.253 85 G CA 0.268 45.387 45.100 0.031 0.000 0.974 85 G HN 2.484 nan 8.290 nan 0.000 0.483 86 G N -0.135 108.688 108.800 0.040 0.000 2.550 86 G HA2 0.216 4.176 3.960 -0.000 0.000 0.277 86 G HA3 0.216 4.176 3.960 -0.000 0.000 0.277 86 G C 0.917 175.852 174.900 0.058 0.000 1.190 86 G CA 0.584 45.712 45.100 0.047 0.000 0.971 86 G HN 2.100 nan 8.290 nan 0.000 0.559 87 A N 0.672 123.543 122.820 0.086 0.000 3.026 87 A HA 0.682 5.002 4.320 -0.000 0.000 0.272 87 A C 1.040 178.716 177.584 0.154 0.000 1.782 87 A CA 1.440 53.544 52.037 0.112 0.000 1.451 87 A CB -1.010 18.062 19.000 0.120 0.000 1.081 87 A HN 2.357 nan 8.150 nan 0.000 0.611 88 A N 1.281 124.145 122.820 0.072 0.000 2.655 88 A HA 0.452 4.772 4.320 -0.000 0.000 0.297 88 A C 1.359 178.938 177.584 -0.009 0.000 1.461 88 A CA 0.282 52.331 52.037 0.020 0.000 1.146 88 A CB -0.484 18.523 19.000 0.013 0.000 1.108 88 A HN 1.034 nan 8.150 nan 0.000 0.550 89 G N 1.532 110.283 108.800 -0.083 0.000 2.939 89 G HA2 0.149 4.109 3.960 -0.000 0.000 0.210 89 G HA3 0.149 4.109 3.960 -0.000 0.000 0.210 89 G C 1.128 175.971 174.900 -0.094 0.000 1.160 89 G CA 0.578 45.633 45.100 -0.075 0.000 0.770 89 G HN 0.645 nan 8.290 nan 0.000 0.543 90 L N 1.717 122.869 121.223 -0.119 0.000 1.989 90 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 90 L C 0.007 176.882 176.870 0.007 0.000 1.071 90 L CA 2.153 56.961 54.840 -0.054 0.000 0.749 90 L CB -0.958 41.068 42.059 -0.056 0.000 0.890 90 L HN 0.035 nan 8.230 nan 0.000 0.431 91 P HA -0.105 nan 4.420 nan 0.000 0.215 91 P C 1.633 178.949 177.300 0.026 0.000 1.157 91 P CA 1.878 64.994 63.100 0.025 0.000 0.868 91 P CB -0.439 31.271 31.700 0.016 0.000 0.788 92 G N -0.665 108.138 108.800 0.005 0.000 2.418 92 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 92 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 92 G C 1.421 176.303 174.900 -0.029 0.000 1.158 92 G CA 0.952 46.045 45.100 -0.012 0.000 0.771 92 G HN 0.102 nan 8.290 nan 0.000 0.545 93 M N 0.171 119.759 119.600 -0.020 0.000 2.229 93 M HA 0.035 4.515 4.480 -0.000 0.000 0.264 93 M C 2.643 179.006 176.300 0.104 0.000 1.063 93 M CA 0.301 55.569 55.300 -0.054 0.000 1.114 93 M CB -1.460 31.151 32.600 0.018 0.000 1.387 93 M HN 0.396 nan 8.290 nan 0.000 0.420 94 C N 0.674 120.077 119.300 0.171 0.000 2.432 94 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 94 C C 2.929 178.033 174.990 0.190 0.000 1.249 94 C CA 1.373 60.543 59.018 0.254 0.000 1.725 94 C CB -1.100 26.754 27.740 0.191 0.000 2.028 94 C HN 0.589 nan 8.230 nan 0.000 0.477 95 A N 0.115 122.990 122.820 0.093 0.000 2.019 95 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 95 A C 2.398 179.993 177.584 0.018 0.000 1.164 95 A CA 1.973 54.042 52.037 0.054 0.000 0.644 95 A CB -0.914 18.100 19.000 0.023 0.000 0.805 95 A HN 0.846 nan 8.150 nan 0.000 0.449 96 A N -1.746 121.040 122.820 -0.055 0.000 1.969 96 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 96 A C 1.892 179.380 177.584 -0.160 0.000 1.169 96 A CA 1.170 53.089 52.037 -0.196 0.000 0.635 96 A CB -0.524 18.214 19.000 -0.436 0.000 0.810 96 A HN 0.772 nan 8.150 nan 0.000 0.445 97 W N -0.714 120.597 121.300 0.018 0.000 3.114 97 W HA 0.241 4.901 4.660 0.000 0.000 0.279 97 W C 0.706 177.228 176.519 0.005 0.000 1.277 97 W CA 0.659 58.013 57.345 0.014 0.000 1.630 97 W CB -0.232 29.241 29.460 0.021 0.000 1.087 97 W HN 0.223 nan 8.180 nan 0.000 0.637 98 T N -0.198 114.480 114.554 0.207 0.000 2.908 98 T HA 0.397 4.747 4.350 -0.000 0.000 0.290 98 T C 0.630 175.372 174.700 0.071 0.000 1.034 98 T CA -0.349 61.822 62.100 0.118 0.000 1.010 98 T CB 1.988 70.913 68.868 0.096 0.000 1.068 98 T HN -0.306 nan 8.240 nan 0.000 0.481 99 R N 1.685 122.213 120.500 0.046 0.000 2.280 99 R HA 0.414 4.754 4.340 -0.000 0.000 0.195 99 R C 0.407 176.721 176.300 0.024 0.000 0.935 99 R CA 0.103 56.220 56.100 0.028 0.000 1.033 99 R CB -0.498 29.812 30.300 0.016 0.000 0.964 99 R HN 0.532 nan 8.270 nan 0.000 0.489 100 L N 1.595 122.836 121.223 0.030 0.000 2.464 100 L HA 0.211 4.551 4.340 -0.000 0.000 0.264 100 L C -1.859 175.034 176.870 0.038 0.000 1.199 100 L CA -1.880 52.979 54.840 0.031 0.000 0.818 100 L CB 0.127 42.206 42.059 0.034 0.000 1.102 100 L HN -0.148 nan 8.230 nan 0.000 0.473 101 P HA 0.106 nan 4.420 nan 0.000 0.271 101 P C -1.023 176.304 177.300 0.045 0.000 1.220 101 P CA -0.084 63.038 63.100 0.037 0.000 0.768 101 P CB 0.836 32.559 31.700 0.039 0.000 0.848 102 V N 5.323 125.262 119.914 0.042 0.000 2.448 102 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 102 V C 0.100 176.215 176.094 0.035 0.000 1.025 102 V CA -0.548 61.782 62.300 0.049 0.000 0.859 102 V CB 1.339 33.196 31.823 0.057 0.000 0.988 102 V HN 0.354 nan 8.190 nan 0.000 0.431 103 L N 4.315 125.558 121.223 0.033 0.000 2.307 103 L HA 0.799 5.139 4.340 -0.000 0.000 0.284 103 L C 0.635 177.518 176.870 0.020 0.000 1.023 103 L CA -0.378 54.474 54.840 0.020 0.000 0.810 103 L CB 1.753 43.819 42.059 0.011 0.000 1.231 103 L HN 0.743 nan 8.230 nan 0.000 0.423 104 G N 2.137 110.945 108.800 0.014 0.000 2.415 104 G HA2 0.589 4.549 3.960 -0.000 0.000 0.327 104 G HA3 0.589 4.549 3.960 -0.000 0.000 0.327 104 G C -1.025 173.880 174.900 0.008 0.000 1.182 104 G CA -0.358 44.750 45.100 0.013 0.000 0.924 104 G HN 0.289 nan 8.290 nan 0.000 0.470 105 V N 3.786 123.706 119.914 0.010 0.000 2.350 105 V HA 0.323 4.443 4.120 -0.000 0.000 0.285 105 V C -2.232 173.867 176.094 0.009 0.000 1.014 105 V CA -1.647 60.657 62.300 0.007 0.000 0.831 105 V CB 2.056 33.885 31.823 0.009 0.000 1.000 105 V HN 0.577 nan 8.190 nan 0.000 0.433 106 P HA 0.220 nan 4.420 nan 0.000 0.281 106 P C -0.380 176.926 177.300 0.009 0.000 1.286 106 P CA -0.049 63.056 63.100 0.008 0.000 0.772 106 P CB 0.851 32.554 31.700 0.005 0.000 0.862 107 V N 3.873 123.796 119.914 0.015 0.000 2.583 107 V HA 0.085 4.205 4.120 -0.000 0.000 0.287 107 V C 0.959 177.062 176.094 0.016 0.000 1.051 107 V CA -0.424 61.887 62.300 0.018 0.000 1.010 107 V CB 0.617 32.456 31.823 0.027 0.000 0.988 107 V HN 0.545 nan 8.190 nan 0.000 0.478 108 E N 2.913 123.121 120.200 0.012 0.000 2.415 108 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 108 E C 0.108 176.718 176.600 0.016 0.000 0.995 108 E CA -0.199 56.208 56.400 0.010 0.000 0.915 108 E CB 0.585 30.288 29.700 0.005 0.000 0.951 108 E HN 0.867 nan 8.360 nan 0.000 0.449 109 S N 3.791 119.500 115.700 0.015 0.000 2.617 109 S HA 0.273 4.743 4.470 -0.000 0.000 0.283 109 S C 0.937 175.546 174.600 0.015 0.000 1.189 109 S CA -0.922 57.289 58.200 0.018 0.000 1.036 109 S CB 2.097 65.309 63.200 0.020 0.000 1.014 109 S HN 0.723 nan 8.310 nan 0.000 0.522 110 R N 0.871 121.381 120.500 0.017 0.000 2.082 110 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 110 R C 2.210 178.517 176.300 0.011 0.000 1.136 110 R CA 1.858 57.967 56.100 0.014 0.000 0.935 110 R CB -1.037 29.272 30.300 0.015 0.000 0.842 110 R HN 0.857 nan 8.270 nan 0.000 0.430 111 A N 0.737 123.563 122.820 0.012 0.000 1.843 111 A HA -0.004 4.316 4.320 -0.000 0.000 0.213 111 A C 2.004 179.593 177.584 0.008 0.000 1.202 111 A CA 0.905 52.948 52.037 0.009 0.000 0.607 111 A CB -0.364 18.642 19.000 0.009 0.000 0.847 111 A HN 0.356 nan 8.150 nan 0.000 0.445 112 L N -0.676 120.553 121.223 0.010 0.000 2.627 112 L HA 0.057 4.397 4.340 -0.000 0.000 0.232 112 L C 0.026 176.901 176.870 0.007 0.000 1.150 112 L CA -0.116 54.729 54.840 0.008 0.000 0.917 112 L CB -0.119 41.946 42.059 0.009 0.000 1.104 112 L HN 0.241 nan 8.230 nan 0.000 0.445 113 K N 0.460 120.864 120.400 0.007 0.000 3.016 113 K HA -0.253 4.067 4.320 -0.000 0.000 0.262 113 K C 1.099 177.702 176.600 0.005 0.000 1.043 113 K CA 0.815 57.105 56.287 0.006 0.000 0.761 113 K CB -2.300 30.202 32.500 0.003 0.000 1.230 113 K HN 0.675 nan 8.250 nan 0.000 0.485 114 G N -0.539 108.266 108.800 0.008 0.000 2.176 114 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.253 114 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.253 114 G C 0.722 175.626 174.900 0.008 0.000 0.979 114 G CA 0.742 45.847 45.100 0.009 0.000 0.641 114 G HN 0.350 nan 8.290 nan 0.000 0.530 115 M N 1.900 121.504 119.600 0.007 0.000 2.175 115 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 115 M C 2.106 178.411 176.300 0.009 0.000 1.063 115 M CA 2.647 57.951 55.300 0.007 0.000 1.119 115 M CB -0.383 32.220 32.600 0.005 0.000 1.377 115 M HN 0.353 nan 8.290 nan 0.000 0.415 116 D N -1.218 119.190 120.400 0.012 0.000 2.123 116 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 116 D C 1.676 177.988 176.300 0.019 0.000 0.976 116 D CA 1.659 55.669 54.000 0.016 0.000 0.831 116 D CB -1.041 39.770 40.800 0.019 0.000 0.974 116 D HN 0.365 nan 8.370 nan 0.000 0.469 117 S N 0.419 116.130 115.700 0.019 0.000 2.356 117 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 117 S C 1.815 176.423 174.600 0.014 0.000 1.032 117 S CA 0.876 59.087 58.200 0.019 0.000 1.005 117 S CB -0.489 62.721 63.200 0.017 0.000 0.867 117 S HN 0.249 nan 8.310 nan 0.000 0.449 118 L N 2.059 123.289 121.223 0.010 0.000 1.994 118 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 118 L C 2.007 178.881 176.870 0.007 0.000 1.071 118 L CA 1.697 56.541 54.840 0.007 0.000 0.745 118 L CB -0.750 41.311 42.059 0.004 0.000 0.892 118 L HN 0.281 nan 8.230 nan 0.000 0.431 119 L N -1.075 120.153 121.223 0.008 0.000 2.131 119 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 119 L C 2.337 179.213 176.870 0.010 0.000 1.092 119 L CA 1.217 56.062 54.840 0.008 0.000 0.759 119 L CB -0.690 41.374 42.059 0.008 0.000 0.903 119 L HN 0.244 nan 8.230 nan 0.000 0.435 120 S N -0.337 115.372 115.700 0.015 0.000 2.481 120 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 120 S C 1.808 176.417 174.600 0.014 0.000 0.996 120 S CA 0.894 59.106 58.200 0.019 0.000 0.942 120 S CB 0.024 63.242 63.200 0.031 0.000 0.768 120 S HN 0.337 nan 8.310 nan 0.000 0.520 121 I N -0.843 119.733 120.570 0.010 0.000 3.194 121 I HA 0.090 4.260 4.170 -0.000 0.000 0.271 121 I C 2.094 178.214 176.117 0.004 0.000 1.150 121 I CA 0.319 61.623 61.300 0.007 0.000 1.440 121 I CB -0.129 37.876 38.000 0.007 0.000 1.276 121 I HN 0.105 nan 8.210 nan 0.000 0.457 122 V N 0.882 120.799 119.914 0.004 0.000 2.548 122 V HA -0.109 4.011 4.120 -0.000 0.000 0.249 122 V C 1.506 177.601 176.094 0.001 0.000 1.055 122 V CA 1.400 63.702 62.300 0.002 0.000 1.065 122 V CB -0.279 31.545 31.823 0.002 0.000 0.681 122 V HN 0.374 nan 8.190 nan 0.000 0.462 123 Q N 0.696 120.497 119.800 0.001 0.000 2.380 123 Q HA 0.166 4.506 4.340 -0.000 0.000 0.254 123 Q C 0.028 176.026 176.000 -0.003 0.000 0.927 123 Q CA 0.095 55.898 55.803 -0.000 0.000 0.950 123 Q CB -0.252 28.487 28.738 0.001 0.000 1.206 123 Q HN 0.473 nan 8.270 nan 0.000 0.414 124 M N 1.505 121.102 119.600 -0.004 0.000 2.238 124 M HA 0.183 4.663 4.480 -0.000 0.000 0.350 124 M C -1.841 174.452 176.300 -0.010 0.000 1.321 124 M CA -1.622 53.672 55.300 -0.009 0.000 1.097 124 M CB -0.381 32.214 32.600 -0.009 0.000 1.713 124 M HN -0.046 nan 8.290 nan 0.000 0.455 125 P HA 0.163 nan 4.420 nan 0.000 0.272 125 P C 0.184 177.476 177.300 -0.015 0.000 1.230 125 P CA -0.221 62.871 63.100 -0.014 0.000 0.788 125 P CB 0.412 32.102 31.700 -0.017 0.000 0.949 126 G N 0.346 109.139 108.800 -0.012 0.000 2.353 126 G HA2 0.329 4.289 3.960 -0.000 0.000 0.239 126 G HA3 0.329 4.289 3.960 -0.000 0.000 0.239 126 G C 0.925 175.816 174.900 -0.015 0.000 1.295 126 G CA 0.325 45.418 45.100 -0.011 0.000 0.884 126 G HN 0.855 nan 8.290 nan 0.000 0.537 127 G N -0.157 108.634 108.800 -0.014 0.000 2.391 127 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.204 127 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.204 127 G C 0.045 174.933 174.900 -0.020 0.000 1.012 127 G CA 0.187 45.277 45.100 -0.017 0.000 0.651 127 G HN 1.573 nan 8.290 nan 0.000 0.494 128 V N 3.646 123.547 119.914 -0.022 0.000 2.439 128 V HA 0.523 4.643 4.120 -0.000 0.000 0.277 128 V C -2.134 173.952 176.094 -0.015 0.000 1.008 128 V CA -1.026 61.260 62.300 -0.023 0.000 0.846 128 V CB 2.009 33.807 31.823 -0.042 0.000 1.031 128 V HN 0.325 nan 8.190 nan 0.000 0.441 129 P HA 0.560 nan 4.420 nan 0.000 0.282 129 P C -1.106 176.196 177.300 0.005 0.000 1.259 129 P CA -0.474 62.625 63.100 -0.001 0.000 0.826 129 P CB 2.591 34.292 31.700 0.002 0.000 1.064 130 V N 1.270 121.187 119.914 0.005 0.000 2.567 130 V HA 0.397 4.517 4.120 -0.000 0.000 0.298 130 V C 0.579 176.678 176.094 0.008 0.000 1.047 130 V CA -0.646 61.660 62.300 0.010 0.000 0.880 130 V CB 1.763 33.592 31.823 0.009 0.000 1.009 130 V HN 0.811 nan 8.190 nan 0.000 0.429 131 G N 2.947 111.753 108.800 0.010 0.000 2.396 131 G HA2 0.437 4.397 3.960 -0.000 0.000 0.292 131 G HA3 0.437 4.397 3.960 -0.000 0.000 0.292 131 G C 0.122 175.025 174.900 0.004 0.000 1.106 131 G CA 0.035 45.139 45.100 0.006 0.000 1.055 131 G HN 0.585 nan 8.290 nan 0.000 0.424 132 T N 3.946 118.502 114.554 0.002 0.000 2.845 132 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 132 T C 0.344 175.043 174.700 -0.003 0.000 0.980 132 T CA -0.554 61.547 62.100 0.001 0.000 1.071 132 T CB 1.555 70.424 68.868 0.002 0.000 0.941 132 T HN 0.097 nan 8.240 nan 0.000 0.487 133 L N 1.431 122.652 121.223 -0.005 0.000 2.347 133 L HA 0.742 5.082 4.340 -0.000 0.000 0.268 133 L C 0.975 177.839 176.870 -0.009 0.000 1.019 133 L CA -1.109 53.725 54.840 -0.009 0.000 0.806 133 L CB 0.439 42.489 42.059 -0.015 0.000 1.339 133 L HN 0.759 nan 8.230 nan 0.000 0.463 134 A N 0.278 123.090 122.820 -0.013 0.000 2.448 134 A HA 0.302 4.622 4.320 -0.000 0.000 0.239 134 A C 0.241 177.816 177.584 -0.015 0.000 1.080 134 A CA -0.225 51.804 52.037 -0.014 0.000 0.779 134 A CB -0.273 18.716 19.000 -0.018 0.000 1.026 134 A HN 0.542 nan 8.150 nan 0.000 0.499 135 I N 1.602 122.164 120.570 -0.013 0.000 2.618 135 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 135 I C 1.259 177.364 176.117 -0.021 0.000 1.146 135 I CA 1.631 62.924 61.300 -0.011 0.000 1.425 135 I CB -0.387 37.608 38.000 -0.008 0.000 1.383 135 I HN 1.160 nan 8.210 nan 0.000 0.562 136 G N 4.172 112.961 108.800 -0.018 0.000 2.615 136 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 136 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 136 G C 0.648 175.516 174.900 -0.053 0.000 1.339 136 G CA -0.006 45.076 45.100 -0.029 0.000 0.884 136 G HN 0.881 nan 8.290 nan 0.000 0.559 137 A N -0.887 121.871 122.820 -0.103 0.000 1.917 137 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 137 A C 2.816 180.266 177.584 -0.223 0.000 1.182 137 A CA 3.396 55.286 52.037 -0.246 0.000 0.633 137 A CB -0.956 17.703 19.000 -0.569 0.000 0.819 137 A HN 1.637 nan 8.150 nan 0.000 0.448 138 S N -0.642 114.964 115.700 -0.157 0.000 2.383 138 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 138 S C 2.034 176.595 174.600 -0.064 0.000 1.030 138 S CA 1.176 59.315 58.200 -0.101 0.000 1.002 138 S CB -0.620 62.540 63.200 -0.067 0.000 0.829 138 S HN 0.805 nan 8.310 nan 0.000 0.467 139 G N 1.063 109.832 108.800 -0.052 0.000 2.408 139 G HA2 0.008 3.968 3.960 -0.000 0.000 0.217 139 G HA3 0.008 3.968 3.960 -0.000 0.000 0.217 139 G C 1.536 176.418 174.900 -0.031 0.000 1.150 139 G CA 0.815 45.895 45.100 -0.033 0.000 0.776 139 G HN 0.566 nan 8.290 nan 0.000 0.542 140 A N 0.793 123.597 122.820 -0.026 0.000 1.898 140 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 140 A C 2.197 179.768 177.584 -0.023 0.000 1.181 140 A CA 2.099 54.131 52.037 -0.009 0.000 0.620 140 A CB -0.421 18.596 19.000 0.028 0.000 0.819 140 A HN 0.396 nan 8.150 nan 0.000 0.442 141 K N -0.458 119.925 120.400 -0.028 0.000 2.026 141 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 141 K C 1.583 178.131 176.600 -0.088 0.000 1.048 141 K CA 1.683 57.943 56.287 -0.045 0.000 0.929 141 K CB -0.211 32.271 32.500 -0.029 0.000 0.713 141 K HN 0.385 nan 8.250 nan 0.000 0.439 142 N N 0.596 119.255 118.700 -0.068 0.000 2.309 142 N HA -0.090 4.649 4.740 -0.000 0.000 0.182 142 N C 1.475 176.938 175.510 -0.077 0.000 1.018 142 N CA 1.109 54.115 53.050 -0.074 0.000 0.876 142 N CB -0.224 38.237 38.487 -0.042 0.000 0.972 142 N HN 0.320 nan 8.380 nan 0.000 0.434 143 A N 0.745 123.528 122.820 -0.061 0.000 1.898 143 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 143 A C 2.318 179.855 177.584 -0.077 0.000 1.181 143 A CA 1.701 53.707 52.037 -0.051 0.000 0.620 143 A CB -0.696 18.287 19.000 -0.030 0.000 0.819 143 A HN 0.285 nan 8.150 nan 0.000 0.442 144 A N -0.367 122.389 122.820 -0.106 0.000 1.898 144 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 144 A C 2.154 179.622 177.584 -0.193 0.000 1.181 144 A CA 1.379 53.326 52.037 -0.149 0.000 0.620 144 A CB -0.539 18.357 19.000 -0.173 0.000 0.819 144 A HN 0.452 nan 8.150 nan 0.000 0.442 145 L N -1.080 120.005 121.223 -0.229 0.000 2.093 145 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 145 L C 2.508 179.274 176.870 -0.174 0.000 1.085 145 L CA 0.940 55.610 54.840 -0.284 0.000 0.755 145 L CB -0.387 41.472 42.059 -0.333 0.000 0.904 145 L HN 0.452 nan 8.230 nan 0.000 0.435 146 L N 0.012 121.165 121.223 -0.117 0.000 2.056 146 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 146 L C 2.595 179.427 176.870 -0.064 0.000 1.078 146 L CA 1.978 56.775 54.840 -0.071 0.000 0.749 146 L CB -0.756 41.276 42.059 -0.046 0.000 0.901 146 L HN 0.140 nan 8.230 nan 0.000 0.433 147 A N -0.490 122.288 122.820 -0.071 0.000 1.902 147 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 147 A C 2.455 179.992 177.584 -0.080 0.000 1.181 147 A CA 1.781 53.785 52.037 -0.055 0.000 0.623 147 A CB -1.127 17.840 19.000 -0.056 0.000 0.818 147 A HN 0.560 nan 8.150 nan 0.000 0.443 148 A N 0.407 123.155 122.820 -0.121 0.000 1.902 148 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 148 A C 2.512 180.025 177.584 -0.118 0.000 1.181 148 A CA 2.388 54.342 52.037 -0.138 0.000 0.623 148 A CB -1.027 17.858 19.000 -0.191 0.000 0.818 148 A HN 1.045 nan 8.150 nan 0.000 0.443 149 S N -0.175 115.467 115.700 -0.096 0.000 2.419 149 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 149 S C 1.834 176.407 174.600 -0.045 0.000 1.016 149 S CA 1.342 59.504 58.200 -0.064 0.000 0.974 149 S CB -0.666 62.507 63.200 -0.044 0.000 0.786 149 S HN 0.484 nan 8.310 nan 0.000 0.492 150 I N 1.217 121.766 120.570 -0.035 0.000 2.193 150 I HA -0.083 4.087 4.170 -0.000 0.000 0.240 150 I C 2.389 178.484 176.117 -0.038 0.000 1.084 150 I CA 1.084 62.395 61.300 0.017 0.000 1.365 150 I CB -0.345 37.683 38.000 0.048 0.000 1.064 150 I HN 0.262 nan 8.210 nan 0.000 0.410 151 L N 0.610 121.733 121.223 -0.167 0.000 2.131 151 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 151 L C 2.743 179.268 176.870 -0.575 0.000 1.092 151 L CA 1.125 55.671 54.840 -0.491 0.000 0.759 151 L CB -0.730 41.150 42.059 -0.299 0.000 0.903 151 L HN 0.241 nan 8.230 nan 0.000 0.435 152 A N 0.076 122.734 122.820 -0.271 0.000 2.070 152 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 152 A C 2.220 179.725 177.584 -0.131 0.000 1.159 152 A CA 1.095 53.024 52.037 -0.180 0.000 0.656 152 A CB -0.602 18.341 19.000 -0.095 0.000 0.800 152 A HN 0.404 nan 8.150 nan 0.000 0.453 153 L N -1.730 119.441 121.223 -0.085 0.000 2.265 153 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 153 L C 1.683 178.654 176.870 0.168 0.000 1.117 153 L CA 1.341 56.228 54.840 0.078 0.000 0.782 153 L CB -0.421 41.754 42.059 0.194 0.000 0.914 153 L HN 0.846 nan 8.230 nan 0.000 0.441 154 Y N -4.179 116.122 120.300 0.002 0.000 2.738 154 Y HA 0.426 4.976 4.550 -0.000 0.000 0.249 154 Y C 0.201 176.104 175.900 0.004 0.000 1.157 154 Y CA -0.960 57.142 58.100 0.003 0.000 1.189 154 Y CB -0.147 38.314 38.460 0.003 0.000 1.262 154 Y HN -0.072 nan 8.280 nan 0.000 0.554 155 N N 2.157 120.766 118.700 -0.151 0.000 2.648 155 N HA 0.313 5.053 4.740 -0.000 0.000 0.261 155 N C -2.564 172.906 175.510 -0.066 0.000 1.138 155 N CA -2.242 50.740 53.050 -0.114 0.000 0.804 155 N CB 1.923 40.286 38.487 -0.205 0.000 1.237 155 N HN -0.052 nan 8.380 nan 0.000 0.532 156 P HA -0.113 nan 4.420 nan 0.000 0.215 156 P C 1.049 178.342 177.300 -0.011 0.000 1.157 156 P CA 1.546 64.640 63.100 -0.009 0.000 0.874 156 P CB 0.377 32.081 31.700 0.006 0.000 0.790 157 A N -0.689 122.124 122.820 -0.011 0.000 1.877 157 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 157 A C 2.157 179.733 177.584 -0.012 0.000 1.186 157 A CA 1.679 53.712 52.037 -0.006 0.000 0.620 157 A CB -1.687 17.311 19.000 -0.003 0.000 0.822 157 A HN 0.185 nan 8.150 nan 0.000 0.443 158 L N -0.217 120.987 121.223 -0.033 0.000 2.083 158 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 158 L C 2.608 179.455 176.870 -0.037 0.000 1.083 158 L CA 2.163 56.977 54.840 -0.043 0.000 0.752 158 L CB -0.824 41.186 42.059 -0.083 0.000 0.899 158 L HN 0.339 nan 8.230 nan 0.000 0.433 159 A N -0.312 122.483 122.820 -0.041 0.000 1.940 159 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 159 A C 2.458 180.042 177.584 0.001 0.000 1.176 159 A CA 1.949 53.970 52.037 -0.026 0.000 0.631 159 A CB -1.172 17.814 19.000 -0.022 0.000 0.814 159 A HN 0.601 nan 8.150 nan 0.000 0.446 160 A N -0.417 122.407 122.820 0.006 0.000 1.930 160 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 160 A C 2.239 179.844 177.584 0.036 0.000 1.175 160 A CA 1.317 53.366 52.037 0.020 0.000 0.627 160 A CB -0.415 18.594 19.000 0.016 0.000 0.815 160 A HN 0.542 nan 8.150 nan 0.000 0.443 161 R N -1.179 119.341 120.500 0.034 0.000 2.115 161 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 161 R C 2.029 178.389 176.300 0.100 0.000 1.111 161 R CA 1.276 57.412 56.100 0.061 0.000 0.976 161 R CB -0.496 29.831 30.300 0.046 0.000 0.870 161 R HN 0.484 nan 8.270 nan 0.000 0.445 162 L N 1.523 122.783 121.223 0.062 0.000 2.093 162 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 162 L C 2.238 179.192 176.870 0.139 0.000 1.085 162 L CA 1.882 56.770 54.840 0.079 0.000 0.755 162 L CB -0.457 41.600 42.059 -0.002 0.000 0.904 162 L HN 0.020 nan 8.230 nan 0.000 0.435 163 E N -0.789 119.464 120.200 0.089 0.000 2.077 163 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 163 E C 1.973 178.631 176.600 0.097 0.000 0.989 163 E CA 2.204 58.653 56.400 0.081 0.000 0.800 163 E CB -0.570 29.158 29.700 0.048 0.000 0.746 163 E HN 0.489 nan 8.360 nan 0.000 0.452 164 T N -0.363 114.248 114.554 0.096 0.000 2.746 164 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 164 T C 1.204 175.961 174.700 0.096 0.000 1.039 164 T CA 1.343 63.488 62.100 0.076 0.000 1.142 164 T CB -0.629 68.279 68.868 0.066 0.000 0.866 164 T HN 0.430 nan 8.240 nan 0.000 0.444 165 W N 2.226 123.521 121.300 -0.008 0.000 2.355 165 W HA -0.130 4.530 4.660 -0.000 0.000 0.309 165 W C 2.379 178.892 176.519 -0.009 0.000 1.206 165 W CA 0.918 58.258 57.345 -0.008 0.000 1.284 165 W CB 0.022 29.476 29.460 -0.010 0.000 1.145 165 W HN -0.058 nan 8.180 nan 0.000 0.502 166 R N 0.179 120.913 120.500 0.390 0.000 2.096 166 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 166 R C 2.190 178.514 176.300 0.040 0.000 1.127 166 R CA 1.554 57.808 56.100 0.258 0.000 0.968 166 R CB -1.666 28.767 30.300 0.222 0.000 0.861 166 R HN 0.341 nan 8.270 nan 0.000 0.440 167 A N 1.163 123.997 122.820 0.023 0.000 1.902 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 167 A C 2.179 179.716 177.584 -0.079 0.000 1.181 167 A CA 1.083 53.109 52.037 -0.019 0.000 0.623 167 A CB -0.480 18.518 19.000 -0.003 0.000 0.818 167 A HN 0.216 nan 8.150 nan 0.000 0.443 168 L N -0.072 121.068 121.223 -0.138 0.000 2.093 168 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 168 L C 2.504 179.217 176.870 -0.262 0.000 1.085 168 L CA 2.593 57.314 54.840 -0.199 0.000 0.755 168 L CB -0.780 41.126 42.059 -0.254 0.000 0.904 168 L HN 0.629 nan 8.230 nan 0.000 0.435 169 Q N -1.227 118.349 119.800 -0.374 0.000 2.061 169 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 169 Q C 1.895 177.790 176.000 -0.174 0.000 0.984 169 Q CA 2.624 58.209 55.803 -0.362 0.000 0.846 169 Q CB -0.201 28.290 28.738 -0.412 0.000 0.902 169 Q HN 0.536 nan 8.270 nan 0.000 0.421 170 T N 0.532 115.019 114.554 -0.111 0.000 2.708 170 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 170 T C 1.754 176.417 174.700 -0.063 0.000 1.037 170 T CA 1.314 63.377 62.100 -0.061 0.000 1.146 170 T CB -0.379 68.470 68.868 -0.031 0.000 0.865 170 T HN 0.491 nan 8.240 nan 0.000 0.435 171 A N 0.986 123.763 122.820 -0.072 0.000 2.015 171 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 171 A C 2.437 179.981 177.584 -0.067 0.000 1.163 171 A CA 1.399 53.400 52.037 -0.061 0.000 0.646 171 A CB -0.447 18.517 19.000 -0.059 0.000 0.806 171 A HN 0.429 nan 8.150 nan 0.000 0.448 172 S N -0.509 115.136 115.700 -0.091 0.000 2.527 172 S HA 0.101 4.571 4.470 -0.000 0.000 0.222 172 S C 0.567 175.125 174.600 -0.070 0.000 0.985 172 S CA -0.061 58.087 58.200 -0.088 0.000 0.921 172 S CB -0.167 62.961 63.200 -0.121 0.000 0.772 172 S HN 0.254 nan 8.310 nan 0.000 0.529 173 V N 4.461 124.337 119.914 -0.064 0.000 2.485 173 V HA 0.104 4.224 4.120 -0.000 0.000 0.287 173 V C -1.926 174.145 176.094 -0.037 0.000 1.022 173 V CA -1.402 60.870 62.300 -0.048 0.000 1.067 173 V CB -0.290 31.510 31.823 -0.039 0.000 0.967 173 V HN 0.202 nan 8.190 nan 0.000 0.479 174 P HA 0.170 nan 4.420 nan 0.000 0.270 174 P C 0.666 177.953 177.300 -0.022 0.000 1.223 174 P CA -0.247 62.838 63.100 -0.026 0.000 0.785 174 P CB 0.512 32.198 31.700 -0.023 0.000 0.923 175 N N -0.793 117.896 118.700 -0.019 0.000 2.405 175 N HA 0.012 4.752 4.740 -0.000 0.000 0.175 175 N C 0.083 175.585 175.510 -0.013 0.000 1.051 175 N CA 0.594 53.635 53.050 -0.015 0.000 0.899 175 N CB 0.200 38.678 38.487 -0.014 0.000 1.000 175 N HN 0.505 nan 8.380 nan 0.000 0.451 176 S N 0.567 116.259 115.700 -0.013 0.000 2.564 176 S HA 0.590 5.060 4.470 -0.000 0.000 0.274 176 S C -2.883 171.710 174.600 -0.012 0.000 1.124 176 S CA -1.122 57.071 58.200 -0.011 0.000 0.869 176 S CB 2.414 65.608 63.200 -0.010 0.000 1.105 176 S HN -0.086 nan 8.310 nan 0.000 0.472 177 P HA 0.424 nan 4.420 nan 0.000 0.274 177 P C -0.564 176.730 177.300 -0.010 0.000 1.231 177 P CA -0.509 62.585 63.100 -0.010 0.000 0.790 177 P CB 0.426 32.121 31.700 -0.009 0.000 0.951 178 I N 0.000 120.564 120.570 -0.010 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 178 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494