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 3aaj_1_A DATA FIRST_RESID 2 DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XXDQSFLWNV FQRVDKDRSG VISDTELQQA DATA SEQUENCE LSNGTWTPFN PVTVRSIISM FDRENKAGVN FSEFTGVWKY ITDWQNVFRT DATA SEQUENCE YDRDNSGMID KNELKQALSG YRLSDQFHDI LIRKFDRQGR GQIAFDDFIQ DATA SEQUENCE GCIVLQRLTD IFRRYDTDQD GWIQVSYEQY LSMVFSIV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 25 Q N 1.433 121.320 119.800 0.144 0.000 2.339 25 Q HA 0.450 4.857 4.340 0.110 0.000 0.268 25 Q C 0.212 176.323 176.000 0.186 0.000 1.027 25 Q CA -0.052 55.850 55.803 0.166 0.000 0.759 25 Q CB 1.987 30.825 28.738 0.166 0.000 1.244 25 Q HN 0.104 nan 8.270 nan 0.000 0.464 26 S N 2.695 118.419 115.700 0.041 0.000 2.345 26 S HA -0.009 4.528 4.470 0.110 0.000 0.219 26 S C 1.303 175.846 174.600 -0.095 0.000 1.031 26 S CA 0.984 59.116 58.200 -0.114 0.000 0.984 26 S CB 0.045 63.051 63.200 -0.324 0.000 0.874 26 S HN 0.615 nan 8.310 nan 0.000 0.451 27 F N 1.368 121.376 119.950 0.096 0.000 2.206 27 F HA 0.089 4.679 4.527 0.106 0.000 0.298 27 F C 2.073 177.914 175.800 0.068 0.000 1.090 27 F CA 0.613 58.650 58.000 0.063 0.000 1.323 27 F CB -0.300 38.702 39.000 0.004 0.000 1.028 27 F HN 0.149 nan 8.300 nan 0.000 0.492 28 L N -0.593 120.771 121.223 0.235 0.000 2.079 28 L HA -0.298 4.109 4.340 0.110 0.000 0.210 28 L C 2.516 179.713 176.870 0.545 0.000 1.081 28 L CA 1.329 56.326 54.840 0.261 0.000 0.752 28 L CB -0.566 41.602 42.059 0.181 0.000 0.896 28 L HN 0.469 nan 8.230 nan 0.000 0.433 29 W N 1.479 122.920 121.300 0.235 0.000 2.318 29 W HA -0.295 4.435 4.660 0.116 0.000 0.313 29 W C 2.034 178.564 176.519 0.019 0.000 1.221 29 W CA 2.265 59.529 57.345 -0.135 0.000 1.266 29 W CB -0.389 28.805 29.460 -0.443 0.000 1.150 29 W HN 0.310 nan 8.180 nan 0.000 0.496 30 N N 0.094 118.802 118.700 0.012 0.000 2.104 30 N HA -0.204 4.602 4.740 0.110 0.000 0.190 30 N C 1.686 177.157 175.510 -0.065 0.000 1.024 30 N CA 2.277 55.285 53.050 -0.071 0.000 0.853 30 N CB -0.682 37.848 38.487 0.071 0.000 1.008 30 N HN -0.101 nan 8.380 nan 0.000 0.424 31 V N 0.764 120.726 119.914 0.080 0.000 2.343 31 V HA -0.236 3.950 4.120 0.110 0.000 0.247 31 V C 1.820 177.891 176.094 -0.038 0.000 1.051 31 V CA 1.500 63.879 62.300 0.132 0.000 1.036 31 V CB -0.694 31.319 31.823 0.315 0.000 0.654 31 V HN 0.291 nan 8.190 nan 0.000 0.451 32 F N 1.012 120.777 119.950 -0.309 0.000 2.095 32 F HA -0.238 4.349 4.527 0.100 0.000 0.298 32 F C 2.552 177.948 175.800 -0.673 0.000 1.104 32 F CA 2.069 59.631 58.000 -0.730 0.000 1.232 32 F CB -0.310 38.359 39.000 -0.552 0.000 0.987 32 F HN 0.153 nan 8.300 nan 0.000 0.475 33 Q N -0.242 119.114 119.800 -0.741 0.000 2.119 33 Q HA -0.175 4.231 4.340 0.110 0.000 0.201 33 Q C 2.371 178.097 176.000 -0.455 0.000 0.972 33 Q CA 1.335 56.723 55.803 -0.693 0.000 0.847 33 Q CB -0.279 28.084 28.738 -0.624 0.000 0.903 33 Q HN 0.445 nan 8.270 nan 0.000 0.433 34 R N -0.051 120.253 120.500 -0.327 0.000 2.091 34 R HA -0.130 4.276 4.340 0.110 0.000 0.238 34 R C 2.216 178.378 176.300 -0.230 0.000 1.136 34 R CA 1.384 57.361 56.100 -0.206 0.000 0.959 34 R CB -0.105 30.132 30.300 -0.105 0.000 0.856 34 R HN 0.113 nan 8.270 nan 0.000 0.437 35 V N 0.426 120.149 119.914 -0.318 0.000 2.488 35 V HA -0.129 4.057 4.120 0.110 0.000 0.246 35 V C 0.857 176.724 176.094 -0.379 0.000 1.046 35 V CA 1.150 63.273 62.300 -0.296 0.000 1.053 35 V CB -0.324 31.329 31.823 -0.283 0.000 0.679 35 V HN 0.209 nan 8.190 nan 0.000 0.458 36 D N 0.446 120.484 120.400 -0.603 0.000 2.671 36 D HA 0.055 4.761 4.640 0.110 0.000 0.228 36 D C 1.464 177.556 176.300 -0.347 0.000 1.102 36 D CA 0.212 53.868 54.000 -0.574 0.000 1.044 36 D CB -0.041 40.197 40.800 -0.936 0.000 1.113 36 D HN 0.240 nan 8.370 nan 0.000 0.480 37 K N 0.418 120.679 120.400 -0.233 0.000 2.063 37 K HA -0.164 4.222 4.320 0.110 0.000 0.208 37 K C 1.384 177.913 176.600 -0.120 0.000 1.048 37 K CA 1.483 57.677 56.287 -0.155 0.000 0.928 37 K CB 0.101 32.536 32.500 -0.108 0.000 0.713 37 K HN 0.401 nan 8.250 nan 0.000 0.442 38 D N 0.636 120.971 120.400 -0.108 0.000 2.371 38 D HA -0.144 4.562 4.640 0.110 0.000 0.221 38 D C -0.221 176.041 176.300 -0.065 0.000 0.986 38 D CA 0.368 54.326 54.000 -0.071 0.000 0.899 38 D CB -0.220 40.550 40.800 -0.051 0.000 0.902 38 D HN 0.098 nan 8.370 nan 0.000 0.530 39 R N -0.318 120.123 120.500 -0.099 0.000 3.416 39 R HA -0.167 4.240 4.340 0.110 0.000 0.263 39 R C 0.994 177.284 176.300 -0.017 0.000 1.053 39 R CA 0.744 56.801 56.100 -0.072 0.000 0.705 39 R CB -3.050 27.228 30.300 -0.038 0.000 1.124 39 R HN 0.424 nan 8.270 nan 0.000 0.444 40 S N -1.092 114.594 115.700 -0.024 0.000 2.527 40 S HA 0.146 4.683 4.470 0.110 0.000 0.222 40 S C 1.625 176.270 174.600 0.075 0.000 0.985 40 S CA 0.525 58.737 58.200 0.020 0.000 0.921 40 S CB 0.808 64.013 63.200 0.009 0.000 0.772 40 S HN 1.050 nan 8.310 nan 0.000 0.529 41 G N -0.148 108.719 108.800 0.112 0.000 2.157 41 G HA2 -0.201 3.825 3.960 0.110 0.000 0.248 41 G HA3 -0.201 3.825 3.960 0.110 0.000 0.248 41 G C -0.058 175.060 174.900 0.362 0.000 0.979 41 G CA 0.026 45.293 45.100 0.279 0.000 0.650 41 G HN 0.921 nan 8.290 nan 0.000 0.529 42 V N 1.298 121.328 119.914 0.193 0.000 2.668 42 V HA 0.505 4.691 4.120 0.110 0.000 0.304 42 V C 0.338 176.450 176.094 0.030 0.000 1.071 42 V CA -0.921 61.490 62.300 0.186 0.000 0.894 42 V CB 1.952 33.852 31.823 0.129 0.000 1.008 42 V HN 0.299 nan 8.190 nan 0.000 0.425 43 I N 4.325 124.915 120.570 0.033 0.000 2.396 43 I HA 0.274 4.510 4.170 0.110 0.000 0.289 43 I C 1.002 177.131 176.117 0.020 0.000 1.056 43 I CA 0.349 61.603 61.300 -0.077 0.000 1.365 43 I CB 1.335 39.274 38.000 -0.102 0.000 1.407 43 I HN 0.814 nan 8.210 nan 0.000 0.509 44 S N 2.960 118.655 115.700 -0.009 0.000 2.681 44 S HA 0.212 4.748 4.470 0.110 0.000 0.270 44 S C 0.630 175.245 174.600 0.026 0.000 1.209 44 S CA -0.695 57.516 58.200 0.018 0.000 0.988 44 S CB 1.406 64.608 63.200 0.004 0.000 1.006 44 S HN 0.596 nan 8.310 nan 0.000 0.558 45 D N 1.341 121.762 120.400 0.036 0.000 2.127 45 D HA -0.105 4.601 4.640 0.110 0.000 0.190 45 D C 1.980 178.296 176.300 0.026 0.000 1.000 45 D CA 2.394 56.417 54.000 0.039 0.000 0.839 45 D CB -0.860 39.964 40.800 0.040 0.000 0.955 45 D HN 0.707 nan 8.370 nan 0.000 0.446 46 T N 0.294 114.859 114.554 0.017 0.000 2.720 46 T HA -0.150 4.266 4.350 0.110 0.000 0.268 46 T C 1.729 176.425 174.700 -0.006 0.000 1.037 46 T CA 1.281 63.388 62.100 0.011 0.000 1.144 46 T CB -0.308 68.564 68.868 0.008 0.000 0.864 46 T HN 0.268 nan 8.240 nan 0.000 0.444 47 E N 0.370 120.556 120.200 -0.023 0.000 2.085 47 E HA -0.109 4.307 4.350 0.110 0.000 0.194 47 E C 2.101 178.675 176.600 -0.044 0.000 0.994 47 E CA 0.813 57.182 56.400 -0.053 0.000 0.801 47 E CB -0.221 29.421 29.700 -0.096 0.000 0.743 47 E HN 0.201 nan 8.360 nan 0.000 0.453 48 L N 1.282 122.494 121.223 -0.018 0.000 2.093 48 L HA -0.196 4.211 4.340 0.110 0.000 0.208 48 L C 2.314 179.147 176.870 -0.061 0.000 1.085 48 L CA 1.803 56.639 54.840 -0.007 0.000 0.755 48 L CB -0.523 41.561 42.059 0.041 0.000 0.904 48 L HN 0.092 nan 8.230 nan 0.000 0.435 49 Q N -1.069 118.710 119.800 -0.037 0.000 2.119 49 Q HA -0.242 4.164 4.340 0.110 0.000 0.201 49 Q C 2.122 178.110 176.000 -0.021 0.000 0.972 49 Q CA 1.740 57.525 55.803 -0.030 0.000 0.847 49 Q CB -0.057 28.709 28.738 0.046 0.000 0.903 49 Q HN 0.665 nan 8.270 nan 0.000 0.433 50 Q N -0.603 119.191 119.800 -0.010 0.000 2.230 50 Q HA -0.049 4.357 4.340 0.110 0.000 0.202 50 Q C 1.857 177.850 176.000 -0.011 0.000 0.963 50 Q CA 1.044 56.849 55.803 0.003 0.000 0.866 50 Q CB 0.031 28.770 28.738 0.000 0.000 0.931 50 Q HN 0.444 nan 8.270 nan 0.000 0.452 51 A N 0.194 122.994 122.820 -0.034 0.000 2.119 51 A HA 0.051 4.437 4.320 0.110 0.000 0.217 51 A C 0.799 178.357 177.584 -0.044 0.000 1.153 51 A CA 0.459 52.481 52.037 -0.025 0.000 0.692 51 A CB 0.043 19.040 19.000 -0.005 0.000 0.799 51 A HN 0.182 nan 8.150 nan 0.000 0.458 52 L N -0.162 120.985 121.223 -0.126 0.000 2.325 52 L HA 0.487 4.893 4.340 0.110 0.000 0.278 52 L C 0.211 177.066 176.870 -0.026 0.000 1.023 52 L CA -0.496 54.203 54.840 -0.234 0.000 0.811 52 L CB 1.922 43.474 42.059 -0.845 0.000 1.249 52 L HN 0.138 nan 8.230 nan 0.000 0.431 53 S N 0.889 116.661 115.700 0.119 0.000 2.532 53 S HA 0.393 4.929 4.470 0.110 0.000 0.301 53 S C 0.087 174.902 174.600 0.358 0.000 1.083 53 S CA -0.714 57.604 58.200 0.196 0.000 1.025 53 S CB 1.235 64.469 63.200 0.056 0.000 1.056 53 S HN 0.751 nan 8.310 nan 0.000 0.494 54 N N 2.163 120.992 118.700 0.215 0.000 2.171 54 N HA 0.237 5.043 4.740 0.110 0.000 0.212 54 N C 0.987 176.488 175.510 -0.015 0.000 1.184 54 N CA 0.477 53.578 53.050 0.086 0.000 0.888 54 N CB 0.208 38.637 38.487 -0.098 0.000 1.038 54 N HN 1.132 nan 8.380 nan 0.000 0.517 55 G N -1.239 107.531 108.800 -0.051 0.000 2.143 55 G HA2 -0.243 3.783 3.960 0.110 0.000 0.249 55 G HA3 -0.243 3.783 3.960 0.110 0.000 0.249 55 G C -0.068 174.730 174.900 -0.169 0.000 0.981 55 G CA 0.709 45.746 45.100 -0.105 0.000 0.665 55 G HN 0.569 nan 8.290 nan 0.000 0.528 56 T N -2.156 112.286 114.554 -0.185 0.000 2.887 56 T HA 0.497 4.913 4.350 0.110 0.000 0.292 56 T C 0.474 175.016 174.700 -0.264 0.000 1.087 56 T CA -0.293 61.700 62.100 -0.177 0.000 1.009 56 T CB 1.227 70.070 68.868 -0.042 0.000 1.203 56 T HN 0.207 nan 8.240 nan 0.000 0.518 57 W N 1.417 122.734 121.300 0.028 0.000 3.003 57 W HA 0.113 4.845 4.660 0.119 0.000 0.257 57 W C 1.388 177.924 176.519 0.027 0.000 1.308 57 W CA -0.305 57.056 57.345 0.027 0.000 1.529 57 W CB 0.162 29.635 29.460 0.020 0.000 1.115 57 W HN 0.574 nan 8.180 nan 0.000 0.659 58 T N -0.679 113.996 114.554 0.201 0.000 2.889 58 T HA 0.353 4.769 4.350 0.110 0.000 0.291 58 T C -2.334 172.430 174.700 0.107 0.000 0.995 58 T CA -2.307 59.874 62.100 0.135 0.000 1.092 58 T CB 1.552 70.469 68.868 0.083 0.000 0.954 58 T HN -0.337 nan 8.240 nan 0.000 0.506 59 P HA 0.201 nan 4.420 nan 0.000 0.271 59 P C -0.199 177.183 177.300 0.136 0.000 1.218 59 P CA -0.697 62.480 63.100 0.128 0.000 0.780 59 P CB 0.125 31.893 31.700 0.113 0.000 0.901 60 F N 2.374 122.330 119.950 0.009 0.000 2.604 60 F HA -0.126 4.488 4.527 0.145 0.000 0.390 60 F C 1.423 177.211 175.800 -0.020 0.000 1.053 60 F CA 0.363 58.354 58.000 -0.014 0.000 1.256 60 F CB 0.038 39.031 39.000 -0.012 0.000 0.996 60 F HN 0.298 nan 8.300 nan 0.000 0.564 61 N N 8.217 126.834 118.700 -0.138 0.000 2.347 61 N HA -0.082 4.725 4.740 0.110 0.000 0.278 61 N C -1.526 174.037 175.510 0.088 0.000 1.367 61 N CA -0.854 52.161 53.050 -0.059 0.000 0.898 61 N CB 0.626 38.997 38.487 -0.193 0.000 1.203 61 N HN 0.318 nan 8.380 nan 0.000 0.491 62 P HA -0.154 nan 4.420 nan 0.000 0.218 62 P C 1.353 178.694 177.300 0.068 0.000 1.148 62 P CA 0.832 63.984 63.100 0.086 0.000 0.822 62 P CB 0.358 32.093 31.700 0.059 0.000 0.784 63 V N 0.172 120.113 119.914 0.045 0.000 2.453 63 V HA -0.165 4.021 4.120 0.110 0.000 0.247 63 V C 2.597 178.711 176.094 0.033 0.000 1.048 63 V CA 2.408 64.728 62.300 0.034 0.000 1.049 63 V CB -1.915 29.923 31.823 0.025 0.000 0.672 63 V HN 0.176 nan 8.190 nan 0.000 0.457 64 T N 0.218 114.788 114.554 0.026 0.000 2.746 64 T HA -0.154 4.262 4.350 0.110 0.000 0.267 64 T C 1.996 176.757 174.700 0.101 0.000 1.039 64 T CA 1.604 63.718 62.100 0.023 0.000 1.142 64 T CB -0.251 68.595 68.868 -0.037 0.000 0.866 64 T HN 0.283 nan 8.240 nan 0.000 0.444 65 V N 1.433 121.436 119.914 0.148 0.000 2.287 65 V HA -0.198 3.988 4.120 0.110 0.000 0.248 65 V C 2.614 178.763 176.094 0.092 0.000 1.053 65 V CA 1.821 64.193 62.300 0.121 0.000 1.027 65 V CB -0.608 31.279 31.823 0.107 0.000 0.646 65 V HN 0.347 nan 8.190 nan 0.000 0.447 66 R N -0.188 120.357 120.500 0.074 0.000 2.096 66 R HA -0.138 4.268 4.340 0.110 0.000 0.235 66 R C 2.536 178.869 176.300 0.055 0.000 1.127 66 R CA 1.712 57.848 56.100 0.060 0.000 0.968 66 R CB -0.245 30.082 30.300 0.045 0.000 0.861 66 R HN 0.506 nan 8.270 nan 0.000 0.440 67 S N 0.570 116.300 115.700 0.050 0.000 2.356 67 S HA -0.110 4.426 4.470 0.110 0.000 0.223 67 S C 1.849 176.477 174.600 0.046 0.000 1.032 67 S CA 1.311 59.532 58.200 0.036 0.000 1.005 67 S CB -0.154 63.062 63.200 0.028 0.000 0.867 67 S HN 0.269 nan 8.310 nan 0.000 0.449 68 I N 1.615 122.244 120.570 0.098 0.000 2.179 68 I HA -0.186 4.051 4.170 0.110 0.000 0.242 68 I C 2.045 178.280 176.117 0.197 0.000 1.088 68 I CA 1.000 62.395 61.300 0.157 0.000 1.357 68 I CB -0.381 37.753 38.000 0.224 0.000 1.051 68 I HN 0.262 nan 8.210 nan 0.000 0.409 69 I N 0.183 120.844 120.570 0.151 0.000 2.163 69 I HA -0.284 3.953 4.170 0.110 0.000 0.243 69 I C 2.592 178.780 176.117 0.119 0.000 1.085 69 I CA 1.585 62.979 61.300 0.157 0.000 1.347 69 I CB -0.953 37.117 38.000 0.118 0.000 1.044 69 I HN 0.207 nan 8.210 nan 0.000 0.408 70 S N 0.551 116.285 115.700 0.057 0.000 2.399 70 S HA -0.121 4.415 4.470 0.110 0.000 0.231 70 S C 1.990 176.553 174.600 -0.063 0.000 1.022 70 S CA 1.251 59.455 58.200 0.006 0.000 0.983 70 S CB -0.201 62.995 63.200 -0.006 0.000 0.803 70 S HN 0.383 nan 8.310 nan 0.000 0.480 71 M N -0.645 118.877 119.600 -0.130 0.000 2.296 71 M HA -0.001 4.545 4.480 0.110 0.000 0.265 71 M C 1.047 176.963 176.300 -0.640 0.000 1.064 71 M CA 1.497 56.544 55.300 -0.422 0.000 1.109 71 M CB -0.180 32.013 32.600 -0.679 0.000 1.396 71 M HN 0.304 nan 8.290 nan 0.000 0.430 72 F N -1.205 118.712 119.950 -0.056 0.000 2.680 72 F HA 0.130 4.728 4.527 0.119 0.000 0.290 72 F C 0.777 176.586 175.800 0.015 0.000 1.114 72 F CA -0.657 57.329 58.000 -0.024 0.000 1.333 72 F CB 0.219 39.210 39.000 -0.015 0.000 1.091 72 F HN -0.105 nan 8.300 nan 0.000 0.606 73 D N 2.162 122.659 120.400 0.162 0.000 2.426 73 D HA -0.031 4.675 4.640 0.110 0.000 0.261 73 D C 0.889 177.225 176.300 0.059 0.000 1.245 73 D CA 0.255 54.322 54.000 0.113 0.000 0.917 73 D CB 0.536 41.393 40.800 0.095 0.000 1.123 73 D HN 0.367 nan 8.370 nan 0.000 0.508 74 R N 2.422 122.960 120.500 0.064 0.000 2.427 74 R HA 0.203 4.609 4.340 0.110 0.000 0.262 74 R C 0.411 176.733 176.300 0.036 0.000 0.943 74 R CA -0.048 56.075 56.100 0.037 0.000 1.081 74 R CB 0.346 30.668 30.300 0.037 0.000 1.166 74 R HN 0.340 nan 8.270 nan 0.000 0.534 75 E N 1.133 121.360 120.200 0.044 0.000 2.641 75 E HA 0.053 4.469 4.350 0.110 0.000 0.224 75 E C -0.596 176.025 176.600 0.036 0.000 0.951 75 E CA -0.289 56.135 56.400 0.041 0.000 1.102 75 E CB 0.509 30.240 29.700 0.051 0.000 1.091 75 E HN 0.322 nan 8.360 nan 0.000 0.507 76 N N 2.007 120.728 118.700 0.035 0.000 2.708 76 N HA -0.206 4.600 4.740 0.110 0.000 0.255 76 N C 0.004 175.534 175.510 0.034 0.000 1.046 76 N CA 0.711 53.778 53.050 0.028 0.000 0.715 76 N CB -0.335 38.162 38.487 0.018 0.000 0.895 76 N HN 0.249 nan 8.380 nan 0.000 0.545 77 K N 0.071 120.499 120.400 0.045 0.000 2.478 77 K HA 0.482 4.868 4.320 0.110 0.000 0.205 77 K C 0.629 177.258 176.600 0.050 0.000 1.033 77 K CA 0.273 56.589 56.287 0.048 0.000 1.091 77 K CB 0.621 33.156 32.500 0.058 0.000 0.844 77 K HN 0.348 nan 8.250 nan 0.000 0.507 78 A N 0.324 123.173 122.820 0.048 0.000 2.596 78 A HA -0.069 4.317 4.320 0.110 0.000 0.300 78 A C 0.516 178.139 177.584 0.064 0.000 1.495 78 A CA 0.883 52.950 52.037 0.050 0.000 0.769 78 A CB -1.932 17.090 19.000 0.037 0.000 1.047 78 A HN 0.880 nan 8.150 nan 0.000 0.436 79 G N -2.716 106.135 108.800 0.085 0.000 2.451 79 G HA2 0.710 4.736 3.960 0.110 0.000 0.292 79 G HA3 0.710 4.736 3.960 0.110 0.000 0.292 79 G C -0.744 174.245 174.900 0.148 0.000 1.427 79 G CA 0.441 45.606 45.100 0.108 0.000 0.792 79 G HN 1.899 nan 8.290 nan 0.000 0.498 80 V N -0.957 119.076 119.914 0.198 0.000 2.656 80 V HA 0.815 5.001 4.120 0.110 0.000 0.307 80 V C -0.110 176.175 176.094 0.318 0.000 1.051 80 V CA -1.038 61.416 62.300 0.256 0.000 0.893 80 V CB 1.268 33.281 31.823 0.316 0.000 0.999 80 V HN 1.149 nan 8.190 nan 0.000 0.426 81 N N 2.326 121.184 118.700 0.264 0.000 2.495 81 N HA 0.349 5.156 4.740 0.110 0.000 0.294 81 N C 0.543 176.144 175.510 0.151 0.000 1.276 81 N CA -0.569 52.636 53.050 0.258 0.000 0.973 81 N CB 0.193 38.782 38.487 0.169 0.000 1.143 81 N HN 0.578 nan 8.380 nan 0.000 0.589 82 F N -0.122 119.597 119.950 -0.385 0.000 2.102 82 F HA -0.089 4.504 4.527 0.111 0.000 0.298 82 F C 2.515 178.269 175.800 -0.077 0.000 1.105 82 F CA 1.801 59.431 58.000 -0.615 0.000 1.239 82 F CB -0.728 37.882 39.000 -0.650 0.000 0.991 82 F HN 0.528 nan 8.300 nan 0.000 0.474 83 S N -0.463 115.177 115.700 -0.099 0.000 2.419 83 S HA -0.198 4.338 4.470 0.110 0.000 0.233 83 S C 1.804 176.354 174.600 -0.083 0.000 1.016 83 S CA 1.743 59.859 58.200 -0.141 0.000 0.974 83 S CB -0.449 62.750 63.200 -0.002 0.000 0.786 83 S HN 0.655 nan 8.310 nan 0.000 0.492 84 E N -0.739 119.477 120.200 0.027 0.000 2.276 84 E HA 0.091 4.507 4.350 0.110 0.000 0.193 84 E C 1.480 178.109 176.600 0.048 0.000 0.983 84 E CA 0.392 56.853 56.400 0.102 0.000 0.861 84 E CB -0.199 29.616 29.700 0.192 0.000 0.817 84 E HN 0.638 nan 8.360 nan 0.000 0.485 85 F N 2.067 121.966 119.950 -0.085 0.000 2.269 85 F HA -0.212 4.393 4.527 0.130 0.000 0.301 85 F C 2.486 178.216 175.800 -0.116 0.000 1.082 85 F CA 1.795 59.769 58.000 -0.043 0.000 1.360 85 F CB -0.324 38.772 39.000 0.160 0.000 1.041 85 F HN -0.013 nan 8.300 nan 0.000 0.512 86 T N -2.039 112.365 114.554 -0.250 0.000 2.833 86 T HA -0.091 4.325 4.350 0.110 0.000 0.269 86 T C 2.306 176.877 174.700 -0.215 0.000 1.054 86 T CA 1.298 63.242 62.100 -0.261 0.000 1.135 86 T CB -1.397 67.307 68.868 -0.273 0.000 0.869 86 T HN 0.306 nan 8.240 nan 0.000 0.466 87 G N 0.996 109.627 108.800 -0.282 0.000 2.418 87 G HA2 -0.120 3.906 3.960 0.110 0.000 0.217 87 G HA3 -0.120 3.906 3.960 0.110 0.000 0.217 87 G C 1.672 175.909 174.900 -1.104 0.000 1.158 87 G CA 0.979 45.790 45.100 -0.483 0.000 0.771 87 G HN 0.497 nan 8.290 nan 0.000 0.545 88 V N -0.446 118.771 119.914 -1.162 0.000 2.287 88 V HA -0.179 4.008 4.120 0.110 0.000 0.248 88 V C 2.267 178.091 176.094 -0.449 0.000 1.053 88 V CA 1.942 63.741 62.300 -0.835 0.000 1.027 88 V CB -0.683 30.859 31.823 -0.469 0.000 0.646 88 V HN 0.618 nan 8.190 nan 0.000 0.447 89 W N 1.287 122.152 121.300 -0.724 0.000 2.335 89 W HA -0.255 4.518 4.660 0.189 0.000 0.311 89 W C 2.626 179.013 176.519 -0.220 0.000 1.213 89 W CA 2.348 59.389 57.345 -0.506 0.000 1.274 89 W CB -0.161 28.963 29.460 -0.560 0.000 1.148 89 W HN 0.066 nan 8.180 nan 0.000 0.498 90 K N -0.772 119.630 120.400 0.003 0.000 2.063 90 K HA -0.288 4.098 4.320 0.110 0.000 0.208 90 K C 2.096 178.644 176.600 -0.087 0.000 1.048 90 K CA 2.061 58.323 56.287 -0.042 0.000 0.928 90 K CB -1.229 31.325 32.500 0.090 0.000 0.713 90 K HN 0.338 nan 8.250 nan 0.000 0.442 91 Y N 0.445 120.652 120.300 -0.155 0.000 2.163 91 Y HA -0.082 4.502 4.550 0.058 0.000 0.288 91 Y C 1.741 177.691 175.900 0.084 0.000 1.136 91 Y CA 1.745 59.852 58.100 0.011 0.000 1.147 91 Y CB -0.058 38.490 38.460 0.147 0.000 0.987 91 Y HN 0.020 nan 8.280 nan 0.000 0.509 92 I N -1.221 119.400 120.570 0.085 0.000 2.202 92 I HA -0.317 3.919 4.170 0.110 0.000 0.242 92 I C 2.303 178.427 176.117 0.012 0.000 1.091 92 I CA 1.720 63.090 61.300 0.116 0.000 1.368 92 I CB -0.672 37.348 38.000 0.033 0.000 1.058 92 I HN 0.167 nan 8.210 nan 0.000 0.410 93 T N 0.337 114.695 114.554 -0.326 0.000 2.720 93 T HA -0.208 4.208 4.350 0.110 0.000 0.268 93 T C 1.496 176.059 174.700 -0.228 0.000 1.037 93 T CA 1.778 63.617 62.100 -0.435 0.000 1.144 93 T CB -0.287 67.992 68.868 -0.981 0.000 0.864 93 T HN 0.304 nan 8.240 nan 0.000 0.444 94 D N -0.131 120.134 120.400 -0.225 0.000 2.104 94 D HA -0.082 4.624 4.640 0.110 0.000 0.194 94 D C 1.769 177.957 176.300 -0.186 0.000 0.994 94 D CA 0.948 54.806 54.000 -0.236 0.000 0.830 94 D CB -0.404 40.204 40.800 -0.319 0.000 0.959 94 D HN 0.580 nan 8.370 nan 0.000 0.452 95 W N 1.508 122.773 121.300 -0.057 0.000 2.342 95 W HA -0.150 4.534 4.660 0.040 0.000 0.297 95 W C 2.643 179.386 176.519 0.373 0.000 1.213 95 W CA 0.616 58.064 57.345 0.171 0.000 1.251 95 W CB -0.187 29.351 29.460 0.131 0.000 1.136 95 W HN 0.084 nan 8.180 nan 0.000 0.526 96 Q N -0.196 119.820 119.800 0.360 0.000 2.124 96 Q HA -0.198 4.208 4.340 0.110 0.000 0.202 96 Q C 1.839 177.854 176.000 0.026 0.000 0.977 96 Q CA 1.336 57.086 55.803 -0.089 0.000 0.850 96 Q CB -0.450 28.108 28.738 -0.300 0.000 0.901 96 Q HN 0.332 nan 8.270 nan 0.000 0.429 97 N N 0.143 118.857 118.700 0.023 0.000 2.135 97 N HA -0.104 4.702 4.740 0.110 0.000 0.186 97 N C 1.961 177.495 175.510 0.041 0.000 1.027 97 N CA 0.974 54.018 53.050 -0.010 0.000 0.849 97 N CB -0.532 37.920 38.487 -0.060 0.000 1.002 97 N HN 0.014 nan 8.380 nan 0.000 0.425 98 V N 1.393 121.382 119.914 0.125 0.000 2.282 98 V HA -0.262 3.924 4.120 0.110 0.000 0.249 98 V C 2.049 178.337 176.094 0.325 0.000 1.057 98 V CA 1.661 64.115 62.300 0.258 0.000 1.032 98 V CB -0.724 31.311 31.823 0.353 0.000 0.645 98 V HN 0.189 nan 8.190 nan 0.000 0.447 99 F N 0.967 121.048 119.950 0.218 0.000 2.102 99 F HA -0.185 4.430 4.527 0.146 0.000 0.298 99 F C 2.627 178.343 175.800 -0.139 0.000 1.105 99 F CA 1.873 59.836 58.000 -0.062 0.000 1.239 99 F CB -0.217 38.815 39.000 0.054 0.000 0.991 99 F HN -0.046 nan 8.300 nan 0.000 0.474 100 R N -0.585 119.941 120.500 0.044 0.000 2.115 100 R HA -0.100 4.306 4.340 0.110 0.000 0.230 100 R C 2.070 178.251 176.300 -0.198 0.000 1.111 100 R CA 1.716 57.765 56.100 -0.086 0.000 0.976 100 R CB -0.859 29.414 30.300 -0.045 0.000 0.870 100 R HN 0.271 nan 8.270 nan 0.000 0.445 101 T N 0.270 114.697 114.554 -0.212 0.000 2.665 101 T HA -0.194 4.222 4.350 0.110 0.000 0.268 101 T C 1.346 175.732 174.700 -0.523 0.000 1.035 101 T CA 1.579 63.454 62.100 -0.374 0.000 1.151 101 T CB -0.316 68.268 68.868 -0.473 0.000 0.862 101 T HN 0.327 nan 8.240 nan 0.000 0.438 102 Y N 0.650 120.825 120.300 -0.208 0.000 2.523 102 Y HA 0.182 4.794 4.550 0.103 0.000 0.279 102 Y C 1.128 176.830 175.900 -0.330 0.000 1.139 102 Y CA -0.334 57.631 58.100 -0.225 0.000 1.296 102 Y CB 0.121 38.487 38.460 -0.156 0.000 1.045 102 Y HN 0.082 nan 8.280 nan 0.000 0.538 103 D N 0.924 121.091 120.400 -0.389 0.000 2.508 103 D HA 0.030 4.736 4.640 0.110 0.000 0.224 103 D C 1.010 177.177 176.300 -0.221 0.000 1.171 103 D CA -0.030 53.734 54.000 -0.394 0.000 1.006 103 D CB 0.280 40.708 40.800 -0.619 0.000 1.073 103 D HN 0.156 nan 8.370 nan 0.000 0.513 104 R N 1.824 122.235 120.500 -0.149 0.000 2.120 104 R HA -0.094 4.312 4.340 0.110 0.000 0.234 104 R C 0.750 176.996 176.300 -0.091 0.000 1.123 104 R CA 1.007 57.041 56.100 -0.110 0.000 0.975 104 R CB -0.321 29.936 30.300 -0.071 0.000 0.866 104 R HN 0.439 nan 8.270 nan 0.000 0.446 105 D N -0.243 120.106 120.400 -0.084 0.000 2.325 105 D HA -0.081 4.625 4.640 0.110 0.000 0.225 105 D C 0.237 176.500 176.300 -0.061 0.000 1.096 105 D CA -0.291 53.671 54.000 -0.062 0.000 0.844 105 D CB -0.860 39.911 40.800 -0.047 0.000 0.925 105 D HN 0.174 nan 8.370 nan 0.000 0.513 106 N N 0.378 119.030 118.700 -0.080 0.000 2.710 106 N HA -0.264 4.542 4.740 0.110 0.000 0.249 106 N C 0.216 175.704 175.510 -0.036 0.000 1.059 106 N CA 0.586 53.599 53.050 -0.063 0.000 0.720 106 N CB -0.740 37.716 38.487 -0.051 0.000 0.983 106 N HN 0.377 nan 8.380 nan 0.000 0.544 107 S N -1.210 114.467 115.700 -0.038 0.000 2.593 107 S HA 0.285 4.821 4.470 0.110 0.000 0.217 107 S C 1.598 176.211 174.600 0.022 0.000 0.966 107 S CA 0.805 58.998 58.200 -0.011 0.000 0.914 107 S CB 0.560 63.751 63.200 -0.015 0.000 0.776 107 S HN 0.787 nan 8.310 nan 0.000 0.523 108 G N 1.097 109.934 108.800 0.060 0.000 2.196 108 G HA2 -0.238 3.788 3.960 0.110 0.000 0.268 108 G HA3 -0.238 3.788 3.960 0.110 0.000 0.268 108 G C -0.002 175.052 174.900 0.255 0.000 0.975 108 G CA 0.911 46.115 45.100 0.173 0.000 0.648 108 G HN 0.487 nan 8.290 nan 0.000 0.538 109 M N -0.291 119.401 119.600 0.152 0.000 2.518 109 M HA 0.564 5.110 4.480 0.110 0.000 0.300 109 M C -0.098 176.204 176.300 0.005 0.000 1.175 109 M CA -1.222 54.178 55.300 0.166 0.000 0.890 109 M CB 1.951 34.607 32.600 0.094 0.000 1.710 109 M HN 0.005 nan 8.290 nan 0.000 0.453 110 I N 2.816 123.389 120.570 0.005 0.000 2.321 110 I HA 0.169 4.405 4.170 0.110 0.000 0.291 110 I C -0.099 176.020 176.117 0.003 0.000 0.998 110 I CA -0.461 60.775 61.300 -0.107 0.000 1.227 110 I CB 1.267 39.133 38.000 -0.223 0.000 1.368 110 I HN 0.655 nan 8.210 nan 0.000 0.466 111 D N 5.914 126.303 120.400 -0.017 0.000 2.478 111 D HA 0.148 4.854 4.640 0.110 0.000 0.263 111 D C 0.866 177.172 176.300 0.010 0.000 1.153 111 D CA -0.700 53.303 54.000 0.006 0.000 1.038 111 D CB 0.848 41.645 40.800 -0.005 0.000 1.120 111 D HN 0.322 nan 8.370 nan 0.000 0.564 112 K N -0.335 120.070 120.400 0.008 0.000 2.020 112 K HA -0.218 4.168 4.320 0.110 0.000 0.212 112 K C 1.466 178.036 176.600 -0.051 0.000 1.050 112 K CA 1.546 57.830 56.287 -0.004 0.000 0.929 112 K CB -0.211 32.284 32.500 -0.007 0.000 0.714 112 K HN 0.394 nan 8.250 nan 0.000 0.443 113 N N 0.913 119.586 118.700 -0.045 0.000 2.069 113 N HA -0.200 4.606 4.740 0.110 0.000 0.191 113 N C 1.687 177.175 175.510 -0.036 0.000 1.031 113 N CA 1.747 54.767 53.050 -0.050 0.000 0.852 113 N CB -0.294 38.173 38.487 -0.032 0.000 1.018 113 N HN 0.436 nan 8.380 nan 0.000 0.423 114 E N 0.728 120.915 120.200 -0.022 0.000 2.072 114 E HA -0.115 4.301 4.350 0.110 0.000 0.191 114 E C 2.073 178.677 176.600 0.007 0.000 0.985 114 E CA 0.475 56.875 56.400 -0.001 0.000 0.801 114 E CB -0.131 29.542 29.700 -0.045 0.000 0.750 114 E HN 0.107 nan 8.360 nan 0.000 0.452 115 L N 1.679 122.912 121.223 0.016 0.000 2.083 115 L HA -0.188 4.219 4.340 0.110 0.000 0.209 115 L C 1.931 178.814 176.870 0.023 0.000 1.083 115 L CA 1.760 56.646 54.840 0.078 0.000 0.752 115 L CB -0.102 42.042 42.059 0.142 0.000 0.899 115 L HN -0.072 nan 8.230 nan 0.000 0.433 116 K N -1.003 119.323 120.400 -0.122 0.000 2.063 116 K HA -0.221 4.165 4.320 0.110 0.000 0.208 116 K C 2.054 178.608 176.600 -0.077 0.000 1.048 116 K CA 1.925 58.066 56.287 -0.242 0.000 0.928 116 K CB -0.172 32.111 32.500 -0.360 0.000 0.713 116 K HN 0.528 nan 8.250 nan 0.000 0.442 117 Q N 0.051 119.820 119.800 -0.052 0.000 2.079 117 Q HA -0.107 4.300 4.340 0.110 0.000 0.200 117 Q C 2.221 178.056 176.000 -0.275 0.000 0.974 117 Q CA 1.371 57.163 55.803 -0.017 0.000 0.840 117 Q CB -0.215 28.614 28.738 0.151 0.000 0.898 117 Q HN 0.323 nan 8.270 nan 0.000 0.430 118 A N 0.877 123.367 122.820 -0.551 0.000 1.978 118 A HA -0.114 4.273 4.320 0.110 0.000 0.220 118 A C 1.700 179.097 177.584 -0.312 0.000 1.170 118 A CA 1.129 52.580 52.037 -0.977 0.000 0.636 118 A CB -0.214 18.584 19.000 -0.336 0.000 0.810 118 A HN 0.313 nan 8.150 nan 0.000 0.448 119 L N -1.042 120.162 121.223 -0.032 0.000 3.066 119 L HA 0.143 4.549 4.340 0.110 0.000 0.265 119 L C 1.747 178.769 176.870 0.253 0.000 1.232 119 L CA -0.104 54.862 54.840 0.210 0.000 1.031 119 L CB 0.139 42.330 42.059 0.220 0.000 1.379 119 L HN 0.240 nan 8.230 nan 0.000 0.563 120 S N 1.412 117.179 115.700 0.112 0.000 2.401 120 S HA -0.271 4.265 4.470 0.110 0.000 0.236 120 S C 2.018 176.662 174.600 0.074 0.000 1.058 120 S CA 2.303 60.557 58.200 0.090 0.000 1.151 120 S CB -0.380 62.848 63.200 0.047 0.000 1.049 120 S HN 0.692 nan 8.310 nan 0.000 0.432 121 G N -1.361 107.442 108.800 0.005 0.000 2.537 121 G HA2 -0.204 3.823 3.960 0.110 0.000 0.220 121 G HA3 -0.204 3.823 3.960 0.110 0.000 0.220 121 G C 0.881 175.652 174.900 -0.215 0.000 1.111 121 G CA 0.746 45.773 45.100 -0.122 0.000 0.748 121 G HN 0.610 nan 8.290 nan 0.000 0.564 122 Y N -1.107 119.190 120.300 -0.005 0.000 2.510 122 Y HA 0.251 4.865 4.550 0.107 0.000 0.273 122 Y C 1.408 177.273 175.900 -0.058 0.000 1.119 122 Y CA -0.131 57.945 58.100 -0.040 0.000 1.286 122 Y CB 0.440 38.867 38.460 -0.054 0.000 1.061 122 Y HN 0.023 nan 8.280 nan 0.000 0.542 123 R N 0.523 121.089 120.500 0.110 0.000 3.333 123 R HA -0.181 4.225 4.340 0.110 0.000 0.256 123 R C -1.217 175.097 176.300 0.025 0.000 1.010 123 R CA 0.274 56.411 56.100 0.061 0.000 0.680 123 R CB -2.402 27.909 30.300 0.019 0.000 1.102 123 R HN 0.267 nan 8.270 nan 0.000 0.440 124 L N 0.472 121.717 121.223 0.037 0.000 2.350 124 L HA 0.286 4.692 4.340 0.110 0.000 0.275 124 L C 1.174 178.062 176.870 0.029 0.000 1.099 124 L CA -0.253 54.531 54.840 -0.092 0.000 0.808 124 L CB 1.355 43.256 42.059 -0.263 0.000 1.149 124 L HN 0.373 nan 8.230 nan 0.000 0.442 125 S N 0.067 115.767 115.700 -0.000 0.000 2.576 125 S HA -0.065 4.471 4.470 0.110 0.000 0.272 125 S C 0.782 175.517 174.600 0.224 0.000 1.352 125 S CA -0.254 58.002 58.200 0.093 0.000 1.021 125 S CB 0.982 64.215 63.200 0.054 0.000 0.887 125 S HN 0.778 nan 8.310 nan 0.000 0.542 126 D N 1.212 121.744 120.400 0.221 0.000 2.149 126 D HA -0.205 4.501 4.640 0.110 0.000 0.194 126 D C 1.821 178.284 176.300 0.270 0.000 1.001 126 D CA 1.982 56.139 54.000 0.263 0.000 0.849 126 D CB -0.121 40.749 40.800 0.118 0.000 0.939 126 D HN 0.698 nan 8.370 nan 0.000 0.449 127 Q N -1.204 118.695 119.800 0.166 0.000 2.331 127 Q HA 0.100 4.506 4.340 0.110 0.000 0.203 127 Q C 1.608 177.645 176.000 0.062 0.000 0.944 127 Q CA 0.298 56.160 55.803 0.097 0.000 0.892 127 Q CB -0.342 28.433 28.738 0.063 0.000 0.983 127 Q HN 0.379 nan 8.270 nan 0.000 0.482 128 F N 0.303 120.234 119.950 -0.032 0.000 2.216 128 F HA -0.177 4.415 4.527 0.108 0.000 0.300 128 F C 1.465 177.183 175.800 -0.137 0.000 1.085 128 F CA 1.445 59.373 58.000 -0.121 0.000 1.326 128 F CB 0.023 38.902 39.000 -0.202 0.000 1.027 128 F HN 0.174 nan 8.300 nan 0.000 0.497 129 H N -0.443 118.646 119.070 0.033 0.000 2.387 129 H HA -0.176 4.445 4.556 0.109 0.000 0.299 129 H C 2.003 177.276 175.328 -0.091 0.000 1.099 129 H CA 1.924 57.967 56.048 -0.009 0.000 1.315 129 H CB -0.339 29.444 29.762 0.035 0.000 1.380 129 H HN 0.256 nan 8.280 nan 0.000 0.513 130 D N 0.250 120.657 120.400 0.012 0.000 2.144 130 D HA -0.117 4.590 4.640 0.110 0.000 0.199 130 D C 2.116 178.322 176.300 -0.157 0.000 0.984 130 D CA 0.972 54.943 54.000 -0.049 0.000 0.834 130 D CB 0.006 40.784 40.800 -0.036 0.000 0.955 130 D HN 0.412 nan 8.370 nan 0.000 0.465 131 I N 0.852 121.230 120.570 -0.319 0.000 2.252 131 I HA -0.223 4.013 4.170 0.110 0.000 0.245 131 I C 2.517 178.370 176.117 -0.439 0.000 1.102 131 I CA 0.589 61.615 61.300 -0.456 0.000 1.385 131 I CB -0.159 37.404 38.000 -0.728 0.000 1.064 131 I HN -0.033 nan 8.210 nan 0.000 0.414 132 L N 0.486 121.440 121.223 -0.447 0.000 2.017 132 L HA -0.232 4.174 4.340 0.110 0.000 0.208 132 L C 2.560 179.440 176.870 0.016 0.000 1.073 132 L CA 1.564 56.316 54.840 -0.147 0.000 0.745 132 L CB -0.461 41.577 42.059 -0.036 0.000 0.894 132 L HN 0.206 nan 8.230 nan 0.000 0.432 133 I N -0.565 120.000 120.570 -0.007 0.000 2.163 133 I HA -0.321 3.915 4.170 0.110 0.000 0.243 133 I C 2.806 178.915 176.117 -0.013 0.000 1.085 133 I CA 1.375 62.694 61.300 0.032 0.000 1.347 133 I CB -0.372 37.643 38.000 0.026 0.000 1.044 133 I HN 0.215 nan 8.210 nan 0.000 0.408 134 R N 0.565 121.015 120.500 -0.083 0.000 2.081 134 R HA -0.207 4.199 4.340 0.110 0.000 0.235 134 R C 2.313 178.514 176.300 -0.166 0.000 1.131 134 R CA 1.270 57.305 56.100 -0.109 0.000 0.960 134 R CB -0.401 29.822 30.300 -0.129 0.000 0.856 134 R HN 0.163 nan 8.270 nan 0.000 0.436 135 K N 0.623 120.859 120.400 -0.273 0.000 2.032 135 K HA -0.122 4.265 4.320 0.110 0.000 0.209 135 K C 1.417 177.703 176.600 -0.523 0.000 1.048 135 K CA 1.767 57.748 56.287 -0.510 0.000 0.927 135 K CB -0.179 31.823 32.500 -0.831 0.000 0.712 135 K HN 0.137 nan 8.250 nan 0.000 0.441 136 F N -0.561 119.334 119.950 -0.091 0.000 2.694 136 F HA 0.180 4.779 4.527 0.119 0.000 0.292 136 F C 0.165 175.925 175.800 -0.067 0.000 1.121 136 F CA -0.475 57.473 58.000 -0.087 0.000 1.352 136 F CB 0.214 39.151 39.000 -0.106 0.000 1.107 136 F HN -0.049 nan 8.300 nan 0.000 0.597 137 D N 1.341 121.803 120.400 0.104 0.000 2.348 137 D HA 0.038 4.744 4.640 0.110 0.000 0.259 137 D C 1.067 177.379 176.300 0.020 0.000 1.296 137 D CA 0.178 54.214 54.000 0.060 0.000 0.931 137 D CB 0.490 41.321 40.800 0.051 0.000 1.067 137 D HN 0.180 nan 8.370 nan 0.000 0.503 138 R N 2.212 122.720 120.500 0.014 0.000 2.307 138 R HA -0.003 4.403 4.340 0.110 0.000 0.199 138 R C 1.331 177.634 176.300 0.005 0.000 1.000 138 R CA 0.560 56.660 56.100 -0.001 0.000 1.023 138 R CB 0.228 30.523 30.300 -0.008 0.000 0.908 138 R HN 0.545 nan 8.270 nan 0.000 0.473 139 Q N -0.282 119.525 119.800 0.012 0.000 2.424 139 Q HA 0.084 4.491 4.340 0.110 0.000 0.204 139 Q C 1.039 177.050 176.000 0.019 0.000 0.933 139 Q CA 0.776 56.591 55.803 0.020 0.000 0.929 139 Q CB 0.675 29.429 28.738 0.027 0.000 1.037 139 Q HN 0.464 nan 8.270 nan 0.000 0.511 140 G N 2.155 110.962 108.800 0.012 0.000 2.249 140 G HA2 -0.332 3.694 3.960 0.110 0.000 0.273 140 G HA3 -0.332 3.694 3.960 0.110 0.000 0.273 140 G C 0.689 175.594 174.900 0.010 0.000 1.036 140 G CA 0.800 45.904 45.100 0.006 0.000 0.824 140 G HN 0.336 nan 8.290 nan 0.000 0.504 141 R N -0.857 119.653 120.500 0.016 0.000 2.476 141 R HA 0.434 4.840 4.340 0.110 0.000 0.276 141 R C 1.917 178.228 176.300 0.017 0.000 0.941 141 R CA 0.822 56.933 56.100 0.018 0.000 1.088 141 R CB 0.413 30.727 30.300 0.024 0.000 1.216 141 R HN 1.237 nan 8.270 nan 0.000 0.533 142 G N 0.667 109.477 108.800 0.017 0.000 2.141 142 G HA2 -0.272 3.755 3.960 0.110 0.000 0.242 142 G HA3 -0.272 3.755 3.960 0.110 0.000 0.242 142 G C -0.084 174.833 174.900 0.029 0.000 0.982 142 G CA -0.032 45.078 45.100 0.017 0.000 0.662 142 G HN 0.326 nan 8.290 nan 0.000 0.527 143 Q N -0.990 118.834 119.800 0.040 0.000 2.496 143 Q HA 0.758 5.164 4.340 0.110 0.000 0.286 143 Q C -0.389 175.662 176.000 0.085 0.000 1.103 143 Q CA -1.038 54.799 55.803 0.056 0.000 0.813 143 Q CB 2.080 30.846 28.738 0.046 0.000 1.444 143 Q HN 0.342 nan 8.270 nan 0.000 0.443 144 I N 1.193 121.839 120.570 0.126 0.000 2.411 144 I HA 0.445 4.682 4.170 0.110 0.000 0.284 144 I C 0.005 176.267 176.117 0.242 0.000 1.012 144 I CA -0.787 60.618 61.300 0.176 0.000 1.119 144 I CB 1.489 39.638 38.000 0.249 0.000 1.261 144 I HN 0.601 nan 8.210 nan 0.000 0.448 145 A N 4.818 127.730 122.820 0.153 0.000 2.409 145 A HA 0.069 4.455 4.320 0.110 0.000 0.246 145 A C 0.840 178.455 177.584 0.051 0.000 1.099 145 A CA 0.110 52.217 52.037 0.116 0.000 0.789 145 A CB 0.056 19.051 19.000 -0.008 0.000 1.053 145 A HN 0.762 nan 8.150 nan 0.000 0.503 146 F N 0.989 120.657 119.950 -0.469 0.000 2.161 146 F HA -0.220 4.289 4.527 -0.030 0.000 0.300 146 F C 1.934 177.479 175.800 -0.425 0.000 1.089 146 F CA 2.579 60.063 58.000 -0.861 0.000 1.282 146 F CB -0.259 38.121 39.000 -1.033 0.000 1.010 146 F HN 0.701 nan 8.300 nan 0.000 0.485 147 D N -0.853 119.097 120.400 -0.750 0.000 2.123 147 D HA -0.172 4.534 4.640 0.110 0.000 0.200 147 D C 1.516 177.463 176.300 -0.589 0.000 0.976 147 D CA 1.431 54.799 54.000 -1.054 0.000 0.831 147 D CB -1.135 38.643 40.800 -1.703 0.000 0.974 147 D HN 0.256 nan 8.370 nan 0.000 0.469 148 D N -0.579 119.614 120.400 -0.346 0.000 2.269 148 D HA -0.063 4.643 4.640 0.110 0.000 0.208 148 D C 1.587 177.775 176.300 -0.188 0.000 0.963 148 D CA 0.274 54.162 54.000 -0.186 0.000 0.864 148 D CB -0.424 40.349 40.800 -0.044 0.000 0.936 148 D HN 0.228 nan 8.370 nan 0.000 0.505 149 F N 1.452 121.240 119.950 -0.270 0.000 2.098 149 F HA -0.049 4.530 4.527 0.086 0.000 0.294 149 F C 2.116 177.630 175.800 -0.477 0.000 1.107 149 F CA 0.953 58.830 58.000 -0.205 0.000 1.234 149 F CB -0.255 38.838 39.000 0.154 0.000 1.002 149 F HN -0.187 nan 8.300 nan 0.000 0.472 150 I N 0.229 120.395 120.570 -0.673 0.000 2.194 150 I HA -0.351 3.885 4.170 0.110 0.000 0.246 150 I C 2.433 178.001 176.117 -0.916 0.000 1.093 150 I CA 1.659 62.253 61.300 -1.177 0.000 1.355 150 I CB -0.671 36.674 38.000 -1.092 0.000 1.046 150 I HN 0.285 nan 8.210 nan 0.000 0.413 151 Q N 1.428 120.826 119.800 -0.669 0.000 1.993 151 Q HA -0.142 4.264 4.340 0.110 0.000 0.202 151 Q C 2.187 177.681 176.000 -0.843 0.000 0.984 151 Q CA 2.377 57.853 55.803 -0.544 0.000 0.837 151 Q CB -0.964 27.575 28.738 -0.332 0.000 0.902 151 Q HN 0.459 nan 8.270 nan 0.000 0.423 152 G N -0.707 107.292 108.800 -1.336 0.000 2.422 152 G HA2 -0.252 3.774 3.960 0.110 0.000 0.218 152 G HA3 -0.252 3.774 3.960 0.110 0.000 0.218 152 G C 1.600 175.916 174.900 -0.973 0.000 1.146 152 G CA 1.033 44.975 45.100 -1.929 0.000 0.769 152 G HN 0.500 nan 8.290 nan 0.000 0.547 153 C N 0.051 118.846 119.300 -0.842 0.000 2.450 153 C HA 0.175 4.701 4.460 0.110 0.000 0.279 153 C C 2.769 177.589 174.990 -0.282 0.000 1.335 153 C CA 0.090 58.778 59.018 -0.551 0.000 1.749 153 C CB -0.844 26.530 27.740 -0.609 0.000 1.963 153 C HN 0.463 nan 8.230 nan 0.000 0.501 154 I N 0.310 120.681 120.570 -0.330 0.000 2.193 154 I HA -0.149 4.088 4.170 0.110 0.000 0.240 154 I C 2.455 178.523 176.117 -0.082 0.000 1.084 154 I CA 1.365 62.606 61.300 -0.099 0.000 1.365 154 I CB -0.440 37.500 38.000 -0.100 0.000 1.064 154 I HN 0.100 nan 8.210 nan 0.000 0.410 155 V N 0.989 120.802 119.914 -0.168 0.000 2.332 155 V HA -0.311 3.875 4.120 0.110 0.000 0.248 155 V C 2.378 178.446 176.094 -0.042 0.000 1.055 155 V CA 1.705 63.969 62.300 -0.059 0.000 1.038 155 V CB -0.495 31.351 31.823 0.039 0.000 0.651 155 V HN 0.399 nan 8.190 nan 0.000 0.450 156 L N -0.481 120.654 121.223 -0.148 0.000 2.083 156 L HA -0.223 4.183 4.340 0.110 0.000 0.209 156 L C 2.630 179.480 176.870 -0.033 0.000 1.083 156 L CA 1.741 56.476 54.840 -0.175 0.000 0.752 156 L CB -0.224 41.561 42.059 -0.456 0.000 0.899 156 L HN 0.388 nan 8.230 nan 0.000 0.433 157 Q N -0.087 119.750 119.800 0.062 0.000 2.137 157 Q HA -0.179 4.228 4.340 0.110 0.000 0.198 157 Q C 2.161 178.246 176.000 0.142 0.000 0.960 157 Q CA 1.430 57.355 55.803 0.203 0.000 0.847 157 Q CB -0.047 28.829 28.738 0.230 0.000 0.915 157 Q HN 0.248 nan 8.270 nan 0.000 0.448 158 R N -0.628 119.928 120.500 0.095 0.000 2.062 158 R HA -0.024 4.382 4.340 0.110 0.000 0.231 158 R C 2.231 178.588 176.300 0.095 0.000 1.136 158 R CA 1.364 57.516 56.100 0.085 0.000 0.948 158 R CB -0.330 30.007 30.300 0.062 0.000 0.845 158 R HN 0.306 nan 8.270 nan 0.000 0.430 159 L N -0.106 121.166 121.223 0.082 0.000 2.079 159 L HA -0.195 4.211 4.340 0.110 0.000 0.210 159 L C 2.320 179.268 176.870 0.129 0.000 1.081 159 L CA 1.682 56.576 54.840 0.090 0.000 0.752 159 L CB -0.690 41.403 42.059 0.058 0.000 0.896 159 L HN 0.338 nan 8.230 nan 0.000 0.433 160 T N -1.117 113.515 114.554 0.132 0.000 2.777 160 T HA -0.144 4.272 4.350 0.110 0.000 0.266 160 T C 1.451 176.276 174.700 0.209 0.000 1.040 160 T CA 1.286 63.494 62.100 0.179 0.000 1.141 160 T CB -0.187 68.828 68.868 0.245 0.000 0.868 160 T HN 0.311 nan 8.240 nan 0.000 0.444 161 D N 0.962 121.462 120.400 0.166 0.000 2.117 161 D HA 0.012 4.719 4.640 0.110 0.000 0.197 161 D C 2.045 178.441 176.300 0.160 0.000 0.987 161 D CA 0.715 54.798 54.000 0.139 0.000 0.829 161 D CB -0.311 40.552 40.800 0.105 0.000 0.961 161 D HN 0.350 nan 8.370 nan 0.000 0.460 162 I N 0.105 120.783 120.570 0.179 0.000 2.226 162 I HA -0.240 3.996 4.170 0.110 0.000 0.245 162 I C 2.215 178.517 176.117 0.308 0.000 1.100 162 I CA 0.641 62.075 61.300 0.222 0.000 1.374 162 I CB -0.165 37.941 38.000 0.176 0.000 1.057 162 I HN -0.105 nan 8.210 nan 0.000 0.413 163 F N 1.670 121.695 119.950 0.126 0.000 2.126 163 F HA -0.244 4.349 4.527 0.110 0.000 0.299 163 F C 2.688 178.579 175.800 0.151 0.000 1.096 163 F CA 1.654 59.724 58.000 0.116 0.000 1.255 163 F CB -0.178 38.843 39.000 0.035 0.000 0.997 163 F HN -0.150 nan 8.300 nan 0.000 0.479 164 R N -0.034 120.622 120.500 0.260 0.000 2.081 164 R HA -0.158 4.248 4.340 0.110 0.000 0.235 164 R C 2.297 178.619 176.300 0.037 0.000 1.131 164 R CA 1.693 57.877 56.100 0.139 0.000 0.960 164 R CB -0.385 29.995 30.300 0.133 0.000 0.856 164 R HN 0.290 nan 8.270 nan 0.000 0.436 165 R N -0.703 119.821 120.500 0.041 0.000 2.133 165 R HA -0.206 4.200 4.340 0.110 0.000 0.247 165 R C 1.698 177.869 176.300 -0.214 0.000 1.151 165 R CA 1.796 57.850 56.100 -0.077 0.000 0.971 165 R CB -0.265 29.981 30.300 -0.090 0.000 0.866 165 R HN 0.365 nan 8.270 nan 0.000 0.447 166 Y N -0.865 119.343 120.300 -0.153 0.000 2.476 166 Y HA 0.015 4.631 4.550 0.109 0.000 0.283 166 Y C 0.847 176.600 175.900 -0.244 0.000 1.109 166 Y CA 0.136 58.117 58.100 -0.198 0.000 1.246 166 Y CB 0.352 38.665 38.460 -0.246 0.000 1.068 166 Y HN -0.090 nan 8.280 nan 0.000 0.552 167 D N 0.208 120.499 120.400 -0.182 0.000 2.767 167 D HA 0.026 4.732 4.640 0.110 0.000 0.241 167 D C 1.330 177.605 176.300 -0.041 0.000 1.187 167 D CA 0.261 54.166 54.000 -0.160 0.000 0.999 167 D CB 0.058 40.719 40.800 -0.233 0.000 1.042 167 D HN 0.315 nan 8.370 nan 0.000 0.510 168 T N -1.111 113.419 114.554 -0.041 0.000 2.720 168 T HA -0.268 4.148 4.350 0.110 0.000 0.268 168 T C 1.373 176.074 174.700 0.003 0.000 1.037 168 T CA 1.486 63.570 62.100 -0.026 0.000 1.144 168 T CB -0.174 68.671 68.868 -0.038 0.000 0.864 168 T HN 0.305 nan 8.240 nan 0.000 0.444 169 D N 1.126 121.536 120.400 0.018 0.000 2.347 169 D HA -0.086 4.620 4.640 0.110 0.000 0.215 169 D C 0.901 177.235 176.300 0.056 0.000 0.976 169 D CA 0.331 54.352 54.000 0.035 0.000 0.884 169 D CB -0.818 40.005 40.800 0.039 0.000 0.915 169 D HN 0.701 nan 8.370 nan 0.000 0.526 170 Q N 0.194 120.037 119.800 0.071 0.000 2.487 170 Q HA -0.177 4.230 4.340 0.110 0.000 0.279 170 Q C -0.250 175.824 176.000 0.124 0.000 1.228 170 Q CA 0.913 56.776 55.803 0.099 0.000 0.873 170 Q CB -1.690 27.091 28.738 0.072 0.000 1.260 170 Q HN 0.591 nan 8.270 nan 0.000 0.471 171 D N -1.005 119.492 120.400 0.162 0.000 2.340 171 D HA 0.123 4.829 4.640 0.110 0.000 0.220 171 D C 1.327 177.790 176.300 0.272 0.000 1.039 171 D CA 0.822 54.951 54.000 0.214 0.000 0.866 171 D CB 0.047 40.988 40.800 0.235 0.000 0.913 171 D HN 0.515 nan 8.370 nan 0.000 0.523 172 G N -0.402 108.540 108.800 0.236 0.000 2.157 172 G HA2 -0.250 3.776 3.960 0.110 0.000 0.248 172 G HA3 -0.250 3.776 3.960 0.110 0.000 0.248 172 G C -0.501 174.435 174.900 0.061 0.000 0.979 172 G CA 0.052 45.236 45.100 0.140 0.000 0.650 172 G HN 0.265 nan 8.290 nan 0.000 0.529 173 W N 0.258 121.708 121.300 0.251 0.000 2.736 173 W HA 0.751 5.478 4.660 0.112 0.000 0.335 173 W C 0.476 177.042 176.519 0.078 0.000 1.059 173 W CA -1.060 56.404 57.345 0.199 0.000 1.226 173 W CB 1.139 30.656 29.460 0.096 0.000 1.416 173 W HN 0.355 nan 8.180 nan 0.000 0.505 174 I N -0.140 120.598 120.570 0.280 0.000 2.892 174 I HA 0.642 4.878 4.170 0.110 0.000 0.306 174 I C -1.028 175.182 176.117 0.156 0.000 1.078 174 I CA -1.313 60.035 61.300 0.079 0.000 1.032 174 I CB 2.286 40.188 38.000 -0.163 0.000 1.229 174 I HN 0.435 nan 8.210 nan 0.000 0.435 175 Q N 4.314 124.174 119.800 0.101 0.000 2.290 175 Q HA 0.673 5.079 4.340 0.110 0.000 0.269 175 Q C -1.744 174.302 176.000 0.076 0.000 1.016 175 Q CA -0.733 55.123 55.803 0.089 0.000 0.754 175 Q CB 2.439 31.217 28.738 0.067 0.000 1.247 175 Q HN 0.814 nan 8.270 nan 0.000 0.451 176 V N 0.754 120.710 119.914 0.071 0.000 2.876 176 V HA 0.779 4.965 4.120 0.110 0.000 0.312 176 V C -0.090 176.051 176.094 0.078 0.000 1.085 176 V CA -0.620 61.727 62.300 0.079 0.000 0.945 176 V CB 1.598 33.458 31.823 0.062 0.000 1.017 176 V HN 0.842 nan 8.190 nan 0.000 0.428 177 S N 2.543 118.296 115.700 0.087 0.000 2.608 177 S HA 0.257 4.793 4.470 0.110 0.000 0.261 177 S C 0.842 175.535 174.600 0.154 0.000 1.314 177 S CA 0.399 58.660 58.200 0.102 0.000 0.992 177 S CB 0.315 63.569 63.200 0.091 0.000 0.935 177 S HN 1.248 nan 8.310 nan 0.000 0.564 178 Y N 1.237 121.558 120.300 0.035 0.000 2.102 178 Y HA -0.213 4.404 4.550 0.110 0.000 0.280 178 Y C 2.211 178.173 175.900 0.104 0.000 1.178 178 Y CA 2.438 60.580 58.100 0.069 0.000 1.146 178 Y CB -0.722 37.754 38.460 0.025 0.000 0.968 178 Y HN 0.881 nan 8.280 nan 0.000 0.504 179 E N -0.582 119.566 120.200 -0.087 0.000 2.150 179 E HA -0.228 4.188 4.350 0.110 0.000 0.193 179 E C 2.192 178.709 176.600 -0.139 0.000 0.985 179 E CA 1.199 57.476 56.400 -0.206 0.000 0.814 179 E CB -0.150 29.500 29.700 -0.083 0.000 0.752 179 E HN 0.665 nan 8.360 nan 0.000 0.466 180 Q N -0.257 119.531 119.800 -0.020 0.000 2.083 180 Q HA -0.178 4.228 4.340 0.110 0.000 0.198 180 Q C 1.976 177.946 176.000 -0.049 0.000 0.969 180 Q CA 1.270 57.086 55.803 0.022 0.000 0.838 180 Q CB -0.203 28.597 28.738 0.104 0.000 0.900 180 Q HN 0.356 nan 8.270 nan 0.000 0.436 181 Y N 1.270 121.474 120.300 -0.160 0.000 2.128 181 Y HA -0.258 4.358 4.550 0.111 0.000 0.284 181 Y C 1.700 177.420 175.900 -0.299 0.000 1.154 181 Y CA 1.503 59.483 58.100 -0.200 0.000 1.149 181 Y CB -0.316 38.082 38.460 -0.102 0.000 0.976 181 Y HN 0.002 nan 8.280 nan 0.000 0.505 182 L N -0.695 120.152 121.223 -0.627 0.000 2.017 182 L HA -0.247 4.159 4.340 0.110 0.000 0.208 182 L C 2.670 178.927 176.870 -1.022 0.000 1.073 182 L CA 1.576 55.819 54.840 -0.996 0.000 0.745 182 L CB -0.902 40.609 42.059 -0.914 0.000 0.894 182 L HN 0.170 nan 8.230 nan 0.000 0.432 183 S N -0.322 115.054 115.700 -0.540 0.000 2.365 183 S HA -0.293 4.243 4.470 0.110 0.000 0.225 183 S C 1.953 176.475 174.600 -0.130 0.000 1.039 183 S CA 2.029 60.097 58.200 -0.220 0.000 1.033 183 S CB -0.311 62.867 63.200 -0.037 0.000 0.887 183 S HN 0.365 nan 8.310 nan 0.000 0.447 184 M N 1.046 120.527 119.600 -0.199 0.000 2.086 184 M HA -0.124 4.422 4.480 0.110 0.000 0.261 184 M C 1.888 178.067 176.300 -0.201 0.000 1.067 184 M CA 1.569 56.741 55.300 -0.213 0.000 1.116 184 M CB -0.279 31.992 32.600 -0.548 0.000 1.348 184 M HN 0.175 nan 8.290 nan 0.000 0.407 185 V N 0.610 120.304 119.914 -0.367 0.000 2.343 185 V HA -0.261 3.925 4.120 0.110 0.000 0.247 185 V C 2.226 178.329 176.094 0.015 0.000 1.051 185 V CA 1.622 63.768 62.300 -0.256 0.000 1.036 185 V CB -1.094 30.453 31.823 -0.460 0.000 0.654 185 V HN 0.406 nan 8.190 nan 0.000 0.451 186 F N 0.902 120.763 119.950 -0.148 0.000 2.154 186 F HA -0.193 4.400 4.527 0.109 0.000 0.301 186 F C 2.732 178.503 175.800 -0.048 0.000 1.087 186 F CA 1.446 59.394 58.000 -0.086 0.000 1.274 186 F CB -1.601 37.351 39.000 -0.079 0.000 1.009 186 F HN 0.111 nan 8.300 nan 0.000 0.485 187 S N 0.036 115.830 115.700 0.158 0.000 2.419 187 S HA -0.137 4.399 4.470 0.110 0.000 0.235 187 S C 2.042 176.686 174.600 0.073 0.000 1.019 187 S CA 1.222 59.483 58.200 0.101 0.000 0.982 187 S CB -0.252 63.010 63.200 0.103 0.000 0.789 187 S HN 0.333 nan 8.310 nan 0.000 0.490 188 I N -1.050 119.558 120.570 0.064 0.000 3.039 188 I HA 0.147 4.383 4.170 0.110 0.000 0.270 188 I C 0.975 177.119 176.117 0.044 0.000 1.150 188 I CA 0.160 61.488 61.300 0.048 0.000 1.448 188 I CB 0.052 38.072 38.000 0.033 0.000 1.197 188 I HN 0.050 nan 8.210 nan 0.000 0.450 189 V N 0.000 119.948 119.914 0.056 0.000 2.409 189 V HA 0.000 4.186 4.120 0.110 0.000 0.244 189 V CA 0.000 62.327 62.300 0.044 0.000 1.235 189 V CB 0.000 31.859 31.823 0.060 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556