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 3gbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE FSPRHIELVV VADHGMFKKY NSNLNTIRKW VHEMVNSMNG FYRSVDVTAS DATA SEQUENCE LANLEVWSKK DLINVQKDSR ETLKSFGEWR ERDLLPRISH DNAQLLTTIV DATA SEQUENCE FDGHVIGRAF TGGMcDPRHS VGVVMDHSPK NLQVAVTMAH ELGHNLGMHH DATA SEQUENCE DGNQcHcDAA ScIMADSLSQ VLSYEFSDcS QNQYQTYLTK HNPQcILNEP 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.846 175.800 0.077 0.000 0.967 1 F CA 0.000 58.054 58.000 0.089 0.000 1.383 1 F CB 0.000 39.104 39.000 0.173 0.000 1.145 2 S N 3.174 119.013 115.700 0.232 0.000 2.545 2 S HA 0.520 4.954 4.470 -0.060 0.000 0.275 2 S C -2.488 172.237 174.600 0.210 0.000 1.299 2 S CA -1.381 56.918 58.200 0.166 0.000 1.048 2 S CB 0.634 63.892 63.200 0.097 0.000 0.938 2 S HN 0.292 nan 8.310 nan 0.000 0.496 3 P HA 0.180 nan 4.420 nan 0.000 0.265 3 P C -0.740 176.655 177.300 0.159 0.000 1.193 3 P CA -0.079 63.116 63.100 0.158 0.000 0.765 3 P CB 0.350 32.121 31.700 0.118 0.000 0.823 4 R N 1.626 122.229 120.500 0.172 0.000 2.837 4 R HA 0.549 4.853 4.340 -0.060 0.000 0.271 4 R C -0.711 175.680 176.300 0.151 0.000 0.993 4 R CA -0.874 55.326 56.100 0.167 0.000 0.931 4 R CB 1.590 32.015 30.300 0.208 0.000 1.206 4 R HN 0.656 nan 8.270 nan 0.000 0.474 5 H N 0.242 119.332 119.070 0.033 0.000 2.759 5 H HA 0.521 5.043 4.556 -0.056 0.000 0.354 5 H C -0.994 174.328 175.328 -0.010 0.000 1.074 5 H CA -0.439 55.609 56.048 0.000 0.000 1.226 5 H CB 1.054 30.820 29.762 0.007 0.000 1.648 5 H HN 0.446 nan 8.280 nan 0.000 0.529 6 I N 4.423 124.631 120.570 -0.604 0.000 2.330 6 I HA 0.181 4.315 4.170 -0.060 0.000 0.289 6 I C -0.241 175.683 176.117 -0.323 0.000 1.001 6 I CA -0.455 60.645 61.300 -0.335 0.000 1.193 6 I CB 1.517 39.340 38.000 -0.295 0.000 1.345 6 I HN 0.567 nan 8.210 nan 0.000 0.461 7 E N 6.270 126.446 120.200 -0.040 0.000 2.052 7 E HA 0.283 4.597 4.350 -0.060 0.000 0.283 7 E C -0.878 175.766 176.600 0.074 0.000 1.071 7 E CA -0.584 55.856 56.400 0.066 0.000 0.851 7 E CB 1.352 31.137 29.700 0.142 0.000 1.066 7 E HN 0.288 nan 8.360 nan 0.000 0.396 8 L N 4.072 125.314 121.223 0.032 0.000 2.322 8 L HA 0.375 4.679 4.340 -0.060 0.000 0.279 8 L C -1.047 175.848 176.870 0.041 0.000 1.036 8 L CA -0.709 54.160 54.840 0.049 0.000 0.807 8 L CB 1.613 43.662 42.059 -0.017 0.000 1.226 8 L HN 0.215 nan 8.230 nan 0.000 0.433 9 V N 5.502 125.441 119.914 0.041 0.000 2.417 9 V HA 0.485 4.569 4.120 -0.060 0.000 0.291 9 V C -0.374 175.742 176.094 0.038 0.000 1.024 9 V CA -0.703 61.564 62.300 -0.054 0.000 0.861 9 V CB 1.850 33.483 31.823 -0.317 0.000 0.985 9 V HN 0.550 nan 8.190 nan 0.000 0.436 10 V N 5.679 125.604 119.914 0.018 0.000 2.427 10 V HA 0.476 4.560 4.120 -0.060 0.000 0.286 10 V C -0.161 175.929 176.094 -0.007 0.000 1.034 10 V CA -0.475 61.837 62.300 0.020 0.000 0.893 10 V CB 1.937 33.754 31.823 -0.009 0.000 0.982 10 V HN 0.608 nan 8.190 nan 0.000 0.452 11 V N 4.085 123.973 119.914 -0.043 0.000 2.448 11 V HA 0.759 4.843 4.120 -0.060 0.000 0.295 11 V C 0.285 176.149 176.094 -0.383 0.000 1.025 11 V CA -0.546 61.623 62.300 -0.219 0.000 0.859 11 V CB 1.594 33.304 31.823 -0.189 0.000 0.988 11 V HN 0.973 nan 8.190 nan 0.000 0.431 12 A N 3.823 126.415 122.820 -0.380 0.000 2.304 12 A HA 0.748 5.032 4.320 -0.060 0.000 0.323 12 A C -0.186 177.190 177.584 -0.347 0.000 1.195 12 A CA -0.661 51.211 52.037 -0.276 0.000 0.826 12 A CB 0.698 19.634 19.000 -0.106 0.000 1.184 12 A HN 0.904 nan 8.150 nan 0.000 0.496 13 D N 0.755 121.013 120.400 -0.236 0.000 2.433 13 D HA 0.059 4.663 4.640 -0.060 0.000 0.255 13 D C 0.847 177.267 176.300 0.200 0.000 1.226 13 D CA -0.094 53.888 54.000 -0.030 0.000 1.015 13 D CB 0.086 40.917 40.800 0.051 0.000 1.091 13 D HN 0.610 nan 8.370 nan 0.000 0.527 14 H N -0.880 118.342 119.070 0.253 0.000 2.387 14 H HA 0.034 4.554 4.556 -0.060 0.000 0.299 14 H C 2.074 177.527 175.328 0.209 0.000 1.090 14 H CA 2.389 58.578 56.048 0.235 0.000 1.332 14 H CB -0.482 29.391 29.762 0.185 0.000 1.386 14 H HN 0.532 nan 8.280 nan 0.000 0.516 15 G N 0.395 109.267 108.800 0.121 0.000 2.469 15 G HA2 -0.286 3.638 3.960 -0.060 0.000 0.219 15 G HA3 -0.286 3.638 3.960 -0.060 0.000 0.219 15 G C 1.609 176.505 174.900 -0.008 0.000 1.150 15 G CA 1.065 46.174 45.100 0.015 0.000 0.763 15 G HN 0.304 nan 8.290 nan 0.000 0.561 16 M N -0.376 119.255 119.600 0.053 0.000 2.117 16 M HA 0.021 4.465 4.480 -0.060 0.000 0.262 16 M C 2.344 178.750 176.300 0.176 0.000 1.065 16 M CA 0.880 56.256 55.300 0.126 0.000 1.114 16 M CB -1.074 31.590 32.600 0.107 0.000 1.361 16 M HN 0.306 nan 8.290 nan 0.000 0.408 17 F N 1.850 121.775 119.950 -0.041 0.000 2.095 17 F HA -0.228 4.263 4.527 -0.061 0.000 0.298 17 F C 2.189 177.929 175.800 -0.099 0.000 1.104 17 F CA 1.656 59.622 58.000 -0.056 0.000 1.232 17 F CB -0.252 38.690 39.000 -0.098 0.000 0.987 17 F HN 0.015 nan 8.300 nan 0.000 0.475 18 K N 0.764 121.032 120.400 -0.219 0.000 2.057 18 K HA -0.210 4.074 4.320 -0.060 0.000 0.206 18 K C 2.117 178.556 176.600 -0.268 0.000 1.050 18 K CA 1.560 57.666 56.287 -0.302 0.000 0.935 18 K CB -0.740 31.630 32.500 -0.217 0.000 0.715 18 K HN 0.364 nan 8.250 nan 0.000 0.439 19 K N 0.148 120.412 120.400 -0.227 0.000 2.147 19 K HA -0.147 4.137 4.320 -0.060 0.000 0.205 19 K C 0.652 176.947 176.600 -0.509 0.000 1.049 19 K CA 1.246 57.321 56.287 -0.353 0.000 0.936 19 K CB -0.022 32.245 32.500 -0.389 0.000 0.722 19 K HN 0.068 nan 8.250 nan 0.000 0.446 20 Y N 1.777 121.922 120.300 -0.258 0.000 2.811 20 Y HA 0.210 4.724 4.550 -0.061 0.000 0.330 20 Y C -0.301 175.437 175.900 -0.269 0.000 1.081 20 Y CA -0.456 57.494 58.100 -0.250 0.000 1.408 20 Y CB -0.010 38.325 38.460 -0.210 0.000 1.235 20 Y HN 0.165 nan 8.280 nan 0.000 0.529 21 N N -0.827 117.729 118.700 -0.241 0.000 2.725 21 N HA -0.250 4.454 4.740 -0.060 0.000 0.249 21 N C 0.194 175.482 175.510 -0.369 0.000 1.103 21 N CA 1.187 54.083 53.050 -0.256 0.000 0.707 21 N CB -1.668 36.722 38.487 -0.162 0.000 1.043 21 N HN 0.357 nan 8.380 nan 0.000 0.553 22 S N -1.718 113.558 115.700 -0.706 0.000 3.587 22 S HA -0.244 4.190 4.470 -0.060 0.000 0.337 22 S C 0.007 174.298 174.600 -0.515 0.000 1.119 22 S CA 0.990 58.381 58.200 -1.348 0.000 0.976 22 S CB -1.017 61.619 63.200 -0.939 0.000 0.922 22 S HN 0.716 nan 8.310 nan 0.000 0.503 23 N N 0.666 119.224 118.700 -0.236 0.000 2.518 23 N HA 0.415 5.119 4.740 -0.060 0.000 0.254 23 N C 0.739 176.287 175.510 0.063 0.000 0.979 23 N CA -0.602 52.433 53.050 -0.025 0.000 0.930 23 N CB 0.676 39.145 38.487 -0.030 0.000 1.152 23 N HN 0.271 nan 8.380 nan 0.000 0.505 24 L N 2.380 123.689 121.223 0.144 0.000 2.083 24 L HA -0.116 4.188 4.340 -0.060 0.000 0.209 24 L C 2.240 179.151 176.870 0.069 0.000 1.083 24 L CA 0.831 55.756 54.840 0.142 0.000 0.752 24 L CB -0.332 41.817 42.059 0.149 0.000 0.899 24 L HN 0.633 nan 8.230 nan 0.000 0.433 25 N N -0.287 118.445 118.700 0.054 0.000 2.149 25 N HA -0.186 4.518 4.740 -0.060 0.000 0.188 25 N C 1.633 177.157 175.510 0.023 0.000 1.019 25 N CA 1.975 55.045 53.050 0.033 0.000 0.857 25 N CB 0.118 38.620 38.487 0.025 0.000 0.997 25 N HN 0.289 nan 8.380 nan 0.000 0.426 26 T N 1.499 116.067 114.554 0.023 0.000 2.746 26 T HA -0.042 4.272 4.350 -0.060 0.000 0.267 26 T C 2.026 176.697 174.700 -0.049 0.000 1.039 26 T CA 0.897 63.012 62.100 0.024 0.000 1.142 26 T CB -0.074 68.831 68.868 0.062 0.000 0.866 26 T HN 0.239 nan 8.240 nan 0.000 0.444 27 I N 0.721 121.216 120.570 -0.126 0.000 2.226 27 I HA -0.178 3.956 4.170 -0.060 0.000 0.245 27 I C 2.745 178.828 176.117 -0.057 0.000 1.100 27 I CA 1.300 62.448 61.300 -0.253 0.000 1.374 27 I CB -0.347 37.556 38.000 -0.161 0.000 1.057 27 I HN 0.145 nan 8.210 nan 0.000 0.413 28 R N 0.752 121.253 120.500 0.003 0.000 2.096 28 R HA -0.207 4.097 4.340 -0.060 0.000 0.235 28 R C 2.329 178.673 176.300 0.073 0.000 1.127 28 R CA 1.364 57.490 56.100 0.043 0.000 0.968 28 R CB -0.357 29.972 30.300 0.049 0.000 0.861 28 R HN 0.324 nan 8.270 nan 0.000 0.440 29 K N 0.492 120.927 120.400 0.059 0.000 2.057 29 K HA -0.202 4.082 4.320 -0.060 0.000 0.207 29 K C 1.923 178.600 176.600 0.127 0.000 1.049 29 K CA 1.298 57.626 56.287 0.067 0.000 0.931 29 K CB -0.194 32.341 32.500 0.059 0.000 0.714 29 K HN 0.335 nan 8.250 nan 0.000 0.440 30 W N 1.197 122.441 121.300 -0.094 0.000 2.335 30 W HA -0.228 4.397 4.660 -0.057 0.000 0.311 30 W C 1.536 178.010 176.519 -0.075 0.000 1.213 30 W CA 1.454 58.733 57.345 -0.110 0.000 1.274 30 W CB -0.204 29.090 29.460 -0.277 0.000 1.148 30 W HN -0.074 nan 8.180 nan 0.000 0.498 31 V N 0.079 119.988 119.914 -0.008 0.000 2.427 31 V HA -0.319 3.765 4.120 -0.060 0.000 0.248 31 V C 2.520 178.565 176.094 -0.081 0.000 1.051 31 V CA 2.179 64.428 62.300 -0.084 0.000 1.048 31 V CB -1.363 30.448 31.823 -0.021 0.000 0.666 31 V HN 0.273 nan 8.190 nan 0.000 0.456 32 H N 0.449 119.463 119.070 -0.093 0.000 2.319 32 H HA -0.238 4.283 4.556 -0.059 0.000 0.297 32 H C 2.466 177.719 175.328 -0.126 0.000 1.097 32 H CA 2.403 58.400 56.048 -0.084 0.000 1.285 32 H CB 0.119 29.850 29.762 -0.051 0.000 1.368 32 H HN 0.591 nan 8.280 nan 0.000 0.495 33 E N -0.029 120.177 120.200 0.010 0.000 2.106 33 E HA -0.166 4.148 4.350 -0.060 0.000 0.192 33 E C 2.497 178.963 176.600 -0.223 0.000 0.984 33 E CA 0.886 57.230 56.400 -0.094 0.000 0.806 33 E CB -0.080 29.537 29.700 -0.140 0.000 0.750 33 E HN 0.445 nan 8.360 nan 0.000 0.458 34 M N 0.143 119.564 119.600 -0.298 0.000 2.099 34 M HA -0.145 4.299 4.480 -0.060 0.000 0.262 34 M C 2.068 178.237 176.300 -0.218 0.000 1.067 34 M CA 1.241 56.360 55.300 -0.302 0.000 1.124 34 M CB 0.109 32.506 32.600 -0.338 0.000 1.353 34 M HN 0.056 nan 8.290 nan 0.000 0.410 35 V N 1.505 121.300 119.914 -0.199 0.000 2.343 35 V HA -0.294 3.790 4.120 -0.060 0.000 0.247 35 V C 2.056 178.027 176.094 -0.206 0.000 1.051 35 V CA 1.956 64.145 62.300 -0.184 0.000 1.036 35 V CB -1.241 30.464 31.823 -0.197 0.000 0.654 35 V HN 0.527 nan 8.190 nan 0.000 0.451 36 N N 0.457 119.021 118.700 -0.227 0.000 2.061 36 N HA -0.161 4.543 4.740 -0.060 0.000 0.193 36 N C 2.115 177.470 175.510 -0.258 0.000 1.030 36 N CA 2.011 54.942 53.050 -0.199 0.000 0.856 36 N CB -0.547 37.858 38.487 -0.137 0.000 1.023 36 N HN 0.412 nan 8.380 nan 0.000 0.424 37 S N 0.605 116.103 115.700 -0.335 0.000 2.382 37 S HA -0.002 4.432 4.470 -0.060 0.000 0.228 37 S C 1.996 176.038 174.600 -0.930 0.000 1.027 37 S CA 0.825 58.670 58.200 -0.592 0.000 0.991 37 S CB -0.097 62.788 63.200 -0.524 0.000 0.823 37 S HN 0.328 nan 8.310 nan 0.000 0.469 38 M N 1.464 120.771 119.600 -0.488 0.000 2.117 38 M HA -0.093 4.351 4.480 -0.060 0.000 0.262 38 M C 1.800 178.093 176.300 -0.012 0.000 1.065 38 M CA 1.024 56.223 55.300 -0.169 0.000 1.114 38 M CB -0.585 32.080 32.600 0.108 0.000 1.361 38 M HN 0.225 nan 8.290 nan 0.000 0.408 39 N N 0.592 119.241 118.700 -0.084 0.000 2.205 39 N HA -0.104 4.601 4.740 -0.060 0.000 0.186 39 N C 1.758 177.253 175.510 -0.025 0.000 1.015 39 N CA 1.603 54.647 53.050 -0.010 0.000 0.862 39 N CB -0.519 37.936 38.487 -0.052 0.000 0.986 39 N HN 0.451 nan 8.380 nan 0.000 0.429 40 G N 0.557 109.248 108.800 -0.182 0.000 2.421 40 G HA2 -0.199 3.725 3.960 -0.060 0.000 0.216 40 G HA3 -0.199 3.725 3.960 -0.060 0.000 0.216 40 G C 1.158 176.033 174.900 -0.042 0.000 1.171 40 G CA 0.368 45.373 45.100 -0.158 0.000 0.775 40 G HN 0.173 nan 8.290 nan 0.000 0.543 41 F N -0.140 119.796 119.950 -0.024 0.000 2.161 41 F HA 0.040 4.553 4.527 -0.023 0.000 0.300 41 F C 2.214 177.970 175.800 -0.073 0.000 1.089 41 F CA 0.163 58.081 58.000 -0.137 0.000 1.282 41 F CB -1.069 37.735 39.000 -0.327 0.000 1.010 41 F HN 0.155 nan 8.300 nan 0.000 0.485 42 Y N -0.543 119.916 120.300 0.264 0.000 2.546 42 Y HA 0.074 4.595 4.550 -0.047 0.000 0.287 42 Y C 2.253 178.163 175.900 0.017 0.000 1.158 42 Y CA 0.109 58.296 58.100 0.145 0.000 1.307 42 Y CB -0.369 38.108 38.460 0.029 0.000 1.036 42 Y HN -0.092 nan 8.280 nan 0.000 0.532 43 R N -0.101 120.484 120.500 0.141 0.000 2.133 43 R HA -0.219 4.085 4.340 -0.060 0.000 0.247 43 R C 2.422 178.754 176.300 0.054 0.000 1.151 43 R CA 1.840 57.990 56.100 0.083 0.000 0.971 43 R CB -0.410 29.930 30.300 0.067 0.000 0.866 43 R HN 0.369 nan 8.270 nan 0.000 0.447 44 S N -0.214 115.514 115.700 0.047 0.000 2.474 44 S HA -0.064 4.370 4.470 -0.060 0.000 0.235 44 S C 1.619 176.137 174.600 -0.137 0.000 0.997 44 S CA 1.029 59.242 58.200 0.022 0.000 0.949 44 S CB 0.083 63.320 63.200 0.063 0.000 0.766 44 S HN 0.248 nan 8.310 nan 0.000 0.517 45 V N -2.642 117.091 119.914 -0.301 0.000 3.276 45 V HA 0.397 4.481 4.120 -0.060 0.000 0.319 45 V C 0.273 176.148 176.094 -0.365 0.000 1.427 45 V CA 0.242 62.046 62.300 -0.826 0.000 1.102 45 V CB -0.732 30.490 31.823 -1.002 0.000 1.020 45 V HN 0.309 nan 8.190 nan 0.000 0.456 46 D N 0.189 120.548 120.400 -0.068 0.000 2.772 46 D HA -0.160 4.444 4.640 -0.060 0.000 0.233 46 D C -0.229 176.116 176.300 0.075 0.000 1.143 46 D CA 0.950 54.994 54.000 0.073 0.000 0.700 46 D CB -1.169 39.741 40.800 0.184 0.000 1.076 46 D HN 0.461 nan 8.370 nan 0.000 0.430 47 V N 0.495 120.425 119.914 0.026 0.000 2.483 47 V HA 0.725 4.809 4.120 -0.060 0.000 0.295 47 V C 0.830 176.918 176.094 -0.010 0.000 1.035 47 V CA 0.153 62.440 62.300 -0.020 0.000 0.896 47 V CB 2.031 33.747 31.823 -0.180 0.000 0.986 47 V HN 0.363 nan 8.190 nan 0.000 0.447 48 T N 1.455 115.987 114.554 -0.038 0.000 2.907 48 T HA 0.888 5.202 4.350 -0.060 0.000 0.292 48 T C -0.550 173.966 174.700 -0.307 0.000 1.043 48 T CA -0.672 61.406 62.100 -0.036 0.000 1.003 48 T CB 2.062 71.026 68.868 0.159 0.000 1.084 48 T HN 1.017 nan 8.240 nan 0.000 0.483 49 A N 1.746 124.395 122.820 -0.285 0.000 2.365 49 A HA 0.859 5.143 4.320 -0.060 0.000 0.318 49 A C 0.057 177.521 177.584 -0.199 0.000 1.091 49 A CA -0.841 50.950 52.037 -0.410 0.000 0.763 49 A CB 1.323 20.145 19.000 -0.296 0.000 1.248 49 A HN 1.421 nan 8.150 nan 0.000 0.442 50 S N 1.111 116.722 115.700 -0.147 0.000 2.536 50 S HA 0.646 5.080 4.470 -0.060 0.000 0.298 50 S C -0.774 173.827 174.600 0.002 0.000 1.083 50 S CA -0.636 57.595 58.200 0.051 0.000 0.995 50 S CB 1.371 64.725 63.200 0.255 0.000 1.058 50 S HN 1.092 nan 8.310 nan 0.000 0.488 51 L N 3.083 124.295 121.223 -0.018 0.000 2.312 51 L HA 0.606 4.910 4.340 -0.060 0.000 0.287 51 L C 1.141 178.020 176.870 0.015 0.000 1.091 51 L CA 0.010 54.841 54.840 -0.016 0.000 0.846 51 L CB 0.086 42.119 42.059 -0.043 0.000 1.219 51 L HN 0.997 nan 8.230 nan 0.000 0.439 52 A N 4.448 127.285 122.820 0.027 0.000 1.898 52 A HA -0.035 4.249 4.320 -0.060 0.000 0.216 52 A C 0.813 178.406 177.584 0.015 0.000 1.181 52 A CA 1.301 53.360 52.037 0.036 0.000 0.620 52 A CB -0.361 18.674 19.000 0.058 0.000 0.819 52 A HN 0.743 nan 8.150 nan 0.000 0.442 53 N N -2.918 115.778 118.700 -0.006 0.000 2.636 53 N HA 0.418 5.122 4.740 -0.060 0.000 0.261 53 N C -1.792 173.714 175.510 -0.006 0.000 1.195 53 N CA -0.552 52.496 53.050 -0.004 0.000 0.902 53 N CB 1.244 39.722 38.487 -0.014 0.000 1.627 53 N HN 0.143 nan 8.380 nan 0.000 0.491 54 L N 1.663 122.892 121.223 0.010 0.000 2.280 54 L HA 0.601 4.905 4.340 -0.060 0.000 0.287 54 L C -0.404 176.476 176.870 0.017 0.000 1.023 54 L CA -0.287 54.557 54.840 0.007 0.000 0.819 54 L CB 0.983 43.049 42.059 0.012 0.000 1.212 54 L HN 0.645 nan 8.230 nan 0.000 0.420 55 E N 3.997 124.205 120.200 0.013 0.000 2.175 55 E HA 0.593 4.907 4.350 -0.060 0.000 0.278 55 E C -1.637 174.941 176.600 -0.036 0.000 0.969 55 E CA -0.715 55.714 56.400 0.049 0.000 0.796 55 E CB 1.433 31.221 29.700 0.146 0.000 1.104 55 E HN 0.542 nan 8.360 nan 0.000 0.395 56 V N 5.033 124.961 119.914 0.023 0.000 2.487 56 V HA 0.213 4.297 4.120 -0.060 0.000 0.298 56 V C -0.651 175.511 176.094 0.113 0.000 1.028 56 V CA -0.866 61.431 62.300 -0.005 0.000 0.860 56 V CB 1.236 33.084 31.823 0.042 0.000 0.991 56 V HN 0.795 nan 8.190 nan 0.000 0.427 57 W N 3.824 125.107 121.300 -0.028 0.000 1.518 57 W HA 0.251 4.877 4.660 -0.057 0.000 0.426 57 W C 1.500 177.966 176.519 -0.089 0.000 0.675 57 W CA -0.779 56.541 57.345 -0.042 0.000 1.936 57 W CB -0.338 29.110 29.460 -0.019 0.000 1.749 57 W HN 0.828 nan 8.180 nan 0.000 0.247 58 S N -0.948 114.647 115.700 -0.174 0.000 2.603 58 S HA -0.023 4.411 4.470 -0.060 0.000 0.220 58 S C 1.418 175.869 174.600 -0.248 0.000 0.967 58 S CA 0.419 58.133 58.200 -0.809 0.000 0.920 58 S CB 0.285 62.481 63.200 -1.673 0.000 0.773 58 S HN 0.289 nan 8.310 nan 0.000 0.529 59 K N 1.356 121.708 120.400 -0.080 0.000 2.161 59 K HA 0.236 4.520 4.320 -0.060 0.000 0.205 59 K C 0.268 176.719 176.600 -0.250 0.000 1.035 59 K CA 0.619 56.849 56.287 -0.095 0.000 0.970 59 K CB 0.198 32.644 32.500 -0.089 0.000 0.866 59 K HN 0.579 nan 8.250 nan 0.000 0.461 60 K N 0.059 120.309 120.400 -0.251 0.000 2.625 60 K HA 0.231 4.515 4.320 -0.060 0.000 0.284 60 K C -1.895 174.556 176.600 -0.248 0.000 0.984 60 K CA -0.964 55.096 56.287 -0.379 0.000 0.865 60 K CB 0.997 33.323 32.500 -0.289 0.000 1.468 60 K HN -0.278 nan 8.250 nan 0.000 0.407 61 D N 1.489 121.782 120.400 -0.178 0.000 2.472 61 D HA 0.049 4.653 4.640 -0.060 0.000 0.237 61 D C 0.691 176.548 176.300 -0.738 0.000 1.141 61 D CA 0.089 53.922 54.000 -0.279 0.000 0.875 61 D CB 0.797 41.579 40.800 -0.029 0.000 1.192 61 D HN 0.492 nan 8.370 nan 0.000 0.450 62 L N 1.846 122.070 121.223 -1.664 0.000 2.585 62 L HA 0.217 4.521 4.340 -0.060 0.000 0.226 62 L C 0.906 177.270 176.870 -0.844 0.000 1.113 62 L CA 0.168 54.252 54.840 -1.259 0.000 0.876 62 L CB -0.236 40.911 42.059 -1.520 0.000 1.072 62 L HN 0.384 nan 8.230 nan 0.000 0.468 63 I N -4.912 115.245 120.570 -0.689 0.000 3.145 63 I HA 0.458 4.592 4.170 -0.060 0.000 0.313 63 I C -0.462 175.600 176.117 -0.091 0.000 1.122 63 I CA -1.052 60.120 61.300 -0.213 0.000 0.987 63 I CB 1.705 39.710 38.000 0.008 0.000 1.236 63 I HN -0.239 nan 8.210 nan 0.000 0.453 64 N N 2.361 121.061 118.700 0.001 0.000 2.401 64 N HA 0.265 4.969 4.740 -0.060 0.000 0.255 64 N C -1.024 174.542 175.510 0.094 0.000 1.110 64 N CA -0.271 52.799 53.050 0.034 0.000 0.949 64 N CB 0.948 39.455 38.487 0.033 0.000 1.110 64 N HN 0.521 nan 8.380 nan 0.000 0.490 65 V N 4.508 124.489 119.914 0.112 0.000 2.372 65 V HA 0.180 4.264 4.120 -0.060 0.000 0.261 65 V C 0.452 176.627 176.094 0.134 0.000 1.055 65 V CA -0.262 62.129 62.300 0.152 0.000 0.930 65 V CB 0.041 31.948 31.823 0.141 0.000 1.031 65 V HN 0.620 nan 8.190 nan 0.000 0.479 66 Q N 3.023 122.928 119.800 0.175 0.000 2.297 66 Q HA 0.424 4.728 4.340 -0.060 0.000 0.268 66 Q C 0.624 176.759 176.000 0.225 0.000 1.045 66 Q CA -0.855 55.036 55.803 0.147 0.000 0.861 66 Q CB 2.319 31.126 28.738 0.116 0.000 1.344 66 Q HN 0.521 nan 8.270 nan 0.000 0.452 67 K N 0.280 120.778 120.400 0.164 0.000 2.209 67 K HA -0.122 4.162 4.320 -0.060 0.000 0.204 67 K C 0.269 177.008 176.600 0.231 0.000 1.048 67 K CA 0.795 57.206 56.287 0.207 0.000 0.940 67 K CB 0.129 32.685 32.500 0.093 0.000 0.729 67 K HN 0.466 nan 8.250 nan 0.000 0.451 68 D N 0.754 121.227 120.400 0.120 0.000 2.383 68 D HA -0.011 4.593 4.640 -0.060 0.000 0.245 68 D C 0.856 177.112 176.300 -0.073 0.000 1.263 68 D CA -0.017 54.000 54.000 0.027 0.000 0.936 68 D CB 0.830 41.639 40.800 0.015 0.000 1.053 68 D HN 0.120 nan 8.370 nan 0.000 0.507 69 S N 4.289 119.821 115.700 -0.281 0.000 2.383 69 S HA -0.247 4.187 4.470 -0.060 0.000 0.229 69 S C 1.893 176.237 174.600 -0.427 0.000 1.030 69 S CA 0.635 58.356 58.200 -0.800 0.000 1.002 69 S CB -0.122 62.399 63.200 -1.131 0.000 0.829 69 S HN 0.559 nan 8.310 nan 0.000 0.467 70 R N 1.120 121.471 120.500 -0.248 0.000 2.081 70 R HA -0.086 4.218 4.340 -0.060 0.000 0.235 70 R C 2.091 178.339 176.300 -0.087 0.000 1.131 70 R CA 1.618 57.615 56.100 -0.172 0.000 0.960 70 R CB -0.248 29.986 30.300 -0.110 0.000 0.856 70 R HN 0.442 nan 8.270 nan 0.000 0.436 71 E N -0.381 119.794 120.200 -0.041 0.000 2.106 71 E HA -0.099 4.215 4.350 -0.060 0.000 0.192 71 E C 1.917 178.557 176.600 0.067 0.000 0.984 71 E CA 1.425 57.843 56.400 0.030 0.000 0.806 71 E CB -0.255 29.470 29.700 0.042 0.000 0.750 71 E HN 0.338 nan 8.360 nan 0.000 0.458 72 T N 1.951 116.528 114.554 0.038 0.000 2.812 72 T HA -0.106 4.209 4.350 -0.060 0.000 0.264 72 T C 1.919 176.709 174.700 0.150 0.000 1.042 72 T CA 0.746 62.917 62.100 0.117 0.000 1.140 72 T CB -0.248 68.707 68.868 0.146 0.000 0.870 72 T HN 0.033 nan 8.240 nan 0.000 0.445 73 L N 1.383 122.618 121.223 0.020 0.000 2.012 73 L HA -0.070 4.234 4.340 -0.060 0.000 0.210 73 L C 2.197 179.229 176.870 0.270 0.000 1.073 73 L CA 1.879 56.757 54.840 0.063 0.000 0.748 73 L CB -0.455 41.458 42.059 -0.243 0.000 0.891 73 L HN 0.079 nan 8.230 nan 0.000 0.431 74 K N -0.999 119.538 120.400 0.230 0.000 2.057 74 K HA -0.103 4.181 4.320 -0.060 0.000 0.207 74 K C 2.100 178.904 176.600 0.339 0.000 1.049 74 K CA 1.547 58.060 56.287 0.376 0.000 0.931 74 K CB -0.270 32.386 32.500 0.260 0.000 0.714 74 K HN 0.320 nan 8.250 nan 0.000 0.440 75 S N 0.850 116.718 115.700 0.281 0.000 2.370 75 S HA -0.156 4.278 4.470 -0.060 0.000 0.226 75 S C 1.613 176.456 174.600 0.406 0.000 1.033 75 S CA 1.197 59.569 58.200 0.286 0.000 1.011 75 S CB -0.303 63.034 63.200 0.229 0.000 0.852 75 S HN 0.274 nan 8.310 nan 0.000 0.457 76 F N 2.389 122.518 119.950 0.299 0.000 2.163 76 F HA 0.095 4.585 4.527 -0.063 0.000 0.297 76 F C 2.251 178.332 175.800 0.469 0.000 1.094 76 F CA 1.042 59.275 58.000 0.388 0.000 1.290 76 F CB -1.054 38.130 39.000 0.306 0.000 1.017 76 F HN 0.195 nan 8.300 nan 0.000 0.483 77 G N -0.252 108.772 108.800 0.373 0.000 2.418 77 G HA2 -0.231 3.693 3.960 -0.060 0.000 0.217 77 G HA3 -0.231 3.693 3.960 -0.060 0.000 0.217 77 G C 1.575 176.541 174.900 0.110 0.000 1.158 77 G CA 0.813 46.052 45.100 0.231 0.000 0.771 77 G HN 0.439 nan 8.290 nan 0.000 0.545 78 E N -0.755 119.551 120.200 0.176 0.000 2.077 78 E HA -0.160 4.154 4.350 -0.060 0.000 0.193 78 E C 2.050 178.728 176.600 0.129 0.000 0.989 78 E CA 0.909 57.379 56.400 0.115 0.000 0.800 78 E CB -0.237 29.550 29.700 0.145 0.000 0.746 78 E HN 0.645 nan 8.360 nan 0.000 0.452 79 W N 2.202 123.514 121.300 0.020 0.000 2.363 79 W HA -0.160 4.463 4.660 -0.063 0.000 0.296 79 W C 2.347 178.841 176.519 -0.041 0.000 1.212 79 W CA 1.576 58.931 57.345 0.015 0.000 1.260 79 W CB 0.007 29.530 29.460 0.105 0.000 1.131 79 W HN -0.142 nan 8.180 nan 0.000 0.530 80 R N 0.771 121.207 120.500 -0.108 0.000 2.081 80 R HA -0.233 4.071 4.340 -0.060 0.000 0.235 80 R C 2.224 178.343 176.300 -0.303 0.000 1.131 80 R CA 2.100 57.986 56.100 -0.357 0.000 0.960 80 R CB -0.776 29.378 30.300 -0.244 0.000 0.856 80 R HN 0.397 nan 8.270 nan 0.000 0.436 81 E N 0.111 120.193 120.200 -0.196 0.000 2.072 81 E HA -0.233 4.081 4.350 -0.060 0.000 0.191 81 E C 2.161 178.652 176.600 -0.182 0.000 0.985 81 E CA 1.102 57.398 56.400 -0.173 0.000 0.801 81 E CB -0.011 29.604 29.700 -0.142 0.000 0.750 81 E HN 0.283 nan 8.360 nan 0.000 0.452 82 R N -0.495 119.890 120.500 -0.191 0.000 2.112 82 R HA -0.062 4.242 4.340 -0.060 0.000 0.216 82 R C 1.265 177.431 176.300 -0.225 0.000 1.080 82 R CA 1.794 57.799 56.100 -0.158 0.000 0.996 82 R CB 0.136 30.384 30.300 -0.087 0.000 0.902 82 R HN 0.128 nan 8.270 nan 0.000 0.449 83 D N -1.254 118.896 120.400 -0.417 0.000 2.531 83 D HA -0.030 4.574 4.640 -0.060 0.000 0.263 83 D C 1.476 177.464 176.300 -0.521 0.000 1.057 83 D CA -0.023 53.697 54.000 -0.467 0.000 0.909 83 D CB 0.265 40.716 40.800 -0.581 0.000 1.236 83 D HN 0.103 nan 8.370 nan 0.000 0.494 84 L N 0.438 121.198 121.223 -0.770 0.000 2.102 84 L HA 0.205 4.509 4.340 -0.060 0.000 0.202 84 L C 1.848 178.622 176.870 -0.159 0.000 1.076 84 L CA 1.149 55.667 54.840 -0.536 0.000 0.761 84 L CB -0.720 40.928 42.059 -0.686 0.000 0.921 84 L HN 0.171 nan 8.230 nan 0.000 0.444 85 L N 0.471 121.632 121.223 -0.103 0.000 2.083 85 L HA -0.039 4.266 4.340 -0.060 0.000 0.209 85 L C -0.596 176.245 176.870 -0.048 0.000 1.083 85 L CA 1.875 56.708 54.840 -0.013 0.000 0.752 85 L CB -1.717 40.258 42.059 -0.139 0.000 0.899 85 L HN 0.184 nan 8.230 nan 0.000 0.433 86 P HA -0.094 nan 4.420 nan 0.000 0.223 86 P C 1.433 178.705 177.300 -0.046 0.000 1.151 86 P CA 1.271 64.328 63.100 -0.071 0.000 0.787 86 P CB 0.020 31.667 31.700 -0.088 0.000 0.788 87 R N -1.169 119.301 120.500 -0.049 0.000 2.100 87 R HA 0.235 4.539 4.340 -0.060 0.000 0.220 87 R C 0.827 177.131 176.300 0.006 0.000 1.091 87 R CA 0.528 56.615 56.100 -0.023 0.000 0.986 87 R CB 0.120 30.402 30.300 -0.030 0.000 0.888 87 R HN 0.213 nan 8.270 nan 0.000 0.444 88 I N -0.029 120.561 120.570 0.033 0.000 2.610 88 I HA 0.119 4.253 4.170 -0.060 0.000 0.289 88 I C -1.055 175.169 176.117 0.178 0.000 1.163 88 I CA -0.518 60.822 61.300 0.067 0.000 1.044 88 I CB 2.186 40.196 38.000 0.017 0.000 1.251 88 I HN -0.136 nan 8.210 nan 0.000 0.424 89 S N 7.648 123.422 115.700 0.122 0.000 2.488 89 S HA 0.426 4.860 4.470 -0.060 0.000 0.278 89 S C -0.529 174.193 174.600 0.204 0.000 1.259 89 S CA 0.113 58.381 58.200 0.114 0.000 1.061 89 S CB -0.197 63.035 63.200 0.054 0.000 0.910 89 S HN 0.834 nan 8.310 nan 0.000 0.491 90 H N 2.146 121.214 119.070 -0.003 0.000 2.917 90 H HA 0.375 4.894 4.556 -0.061 0.000 0.299 90 H C -1.123 174.209 175.328 0.006 0.000 1.418 90 H CA -0.751 55.303 56.048 0.010 0.000 1.138 90 H CB 0.130 29.901 29.762 0.015 0.000 1.830 90 H HN 0.480 nan 8.280 nan 0.000 0.514 91 D N -0.243 120.139 120.400 -0.030 0.000 2.388 91 D HA 0.063 4.668 4.640 -0.060 0.000 0.208 91 D C 0.098 176.361 176.300 -0.062 0.000 1.035 91 D CA 0.534 54.484 54.000 -0.082 0.000 0.875 91 D CB 0.989 41.788 40.800 -0.002 0.000 0.984 91 D HN 0.492 nan 8.370 nan 0.000 0.508 92 N N -0.010 118.745 118.700 0.091 0.000 2.516 92 N HA 0.378 5.082 4.740 -0.060 0.000 0.268 92 N C -2.014 173.692 175.510 0.326 0.000 1.096 92 N CA -0.241 52.900 53.050 0.151 0.000 0.954 92 N CB 2.240 40.781 38.487 0.089 0.000 1.676 92 N HN -0.108 nan 8.380 nan 0.000 0.490 93 A N 2.286 125.305 122.820 0.331 0.000 2.365 93 A HA 0.646 4.930 4.320 -0.060 0.000 0.318 93 A C -1.119 176.748 177.584 0.472 0.000 1.091 93 A CA -0.535 51.731 52.037 0.381 0.000 0.763 93 A CB 1.597 20.836 19.000 0.398 0.000 1.248 93 A HN 0.541 nan 8.150 nan 0.000 0.442 94 Q N 1.116 121.133 119.800 0.361 0.000 2.330 94 Q HA 0.391 4.695 4.340 -0.060 0.000 0.269 94 Q C -1.413 174.608 176.000 0.034 0.000 1.022 94 Q CA -0.724 55.221 55.803 0.237 0.000 0.796 94 Q CB 2.284 31.098 28.738 0.127 0.000 1.271 94 Q HN 0.689 nan 8.270 nan 0.000 0.450 95 L N 3.473 124.485 121.223 -0.352 0.000 2.290 95 L HA 0.323 4.627 4.340 -0.060 0.000 0.284 95 L C -1.221 175.468 176.870 -0.300 0.000 1.078 95 L CA -0.370 54.058 54.840 -0.686 0.000 0.815 95 L CB 0.498 41.728 42.059 -1.381 0.000 1.162 95 L HN 0.412 nan 8.230 nan 0.000 0.435 96 L N 5.081 126.162 121.223 -0.237 0.000 2.296 96 L HA 0.639 4.943 4.340 -0.060 0.000 0.286 96 L C -0.051 176.744 176.870 -0.125 0.000 1.023 96 L CA 0.233 55.011 54.840 -0.103 0.000 0.812 96 L CB 1.307 43.344 42.059 -0.036 0.000 1.223 96 L HN 0.813 nan 8.230 nan 0.000 0.421 97 T N 0.685 115.182 114.554 -0.095 0.000 2.906 97 T HA 0.469 4.783 4.350 -0.060 0.000 0.295 97 T C 0.773 175.401 174.700 -0.119 0.000 1.075 97 T CA 0.225 62.252 62.100 -0.122 0.000 1.005 97 T CB 1.376 70.139 68.868 -0.176 0.000 1.136 97 T HN 0.711 nan 8.240 nan 0.000 0.498 98 T N 1.155 115.646 114.554 -0.106 0.000 3.086 98 T HA 0.308 4.622 4.350 -0.060 0.000 0.250 98 T C 0.816 175.417 174.700 -0.164 0.000 1.074 98 T CA -0.197 61.836 62.100 -0.111 0.000 0.988 98 T CB -0.373 68.445 68.868 -0.082 0.000 0.988 98 T HN 0.386 nan 8.240 nan 0.000 0.530 99 I N 2.309 122.740 120.570 -0.232 0.000 2.813 99 I HA 0.125 4.259 4.170 -0.060 0.000 0.287 99 I C 0.135 176.006 176.117 -0.411 0.000 1.196 99 I CA -0.535 60.593 61.300 -0.286 0.000 1.421 99 I CB 0.860 38.676 38.000 -0.306 0.000 1.365 99 I HN 0.002 nan 8.210 nan 0.000 0.591 100 V N 7.187 126.930 119.914 -0.285 0.000 2.350 100 V HA 0.284 4.368 4.120 -0.060 0.000 0.276 100 V C -0.041 175.940 176.094 -0.189 0.000 1.028 100 V CA -0.607 61.541 62.300 -0.253 0.000 0.860 100 V CB 0.481 32.220 31.823 -0.140 0.000 0.990 100 V HN 0.320 nan 8.190 nan 0.000 0.453 101 F N 2.233 122.147 119.950 -0.060 0.000 2.444 101 F HA 0.284 4.773 4.527 -0.062 0.000 0.331 101 F C 1.122 176.867 175.800 -0.093 0.000 1.167 101 F CA -0.614 57.350 58.000 -0.060 0.000 1.262 101 F CB 0.219 39.190 39.000 -0.049 0.000 1.196 101 F HN 0.453 nan 8.300 nan 0.000 0.583 102 D N 0.315 120.806 120.400 0.152 0.000 2.378 102 D HA 0.248 4.852 4.640 -0.060 0.000 0.238 102 D C 1.163 177.468 176.300 0.008 0.000 1.180 102 D CA 1.356 55.375 54.000 0.032 0.000 0.895 102 D CB 0.419 41.238 40.800 0.031 0.000 1.192 102 D HN 0.771 nan 8.370 nan 0.000 0.438 103 G N 1.075 109.863 108.800 -0.020 0.000 2.179 103 G HA2 -0.376 3.548 3.960 -0.060 0.000 0.257 103 G HA3 -0.376 3.548 3.960 -0.060 0.000 0.257 103 G C 0.414 175.376 174.900 0.103 0.000 1.010 103 G CA 1.036 46.162 45.100 0.044 0.000 0.736 103 G HN 0.796 nan 8.290 nan 0.000 0.513 104 H N -3.345 115.741 119.070 0.026 0.000 2.861 104 H HA -0.172 4.347 4.556 -0.062 0.000 0.289 104 H C 0.988 176.320 175.328 0.006 0.000 1.176 104 H CA 0.871 56.924 56.048 0.009 0.000 1.146 104 H CB -1.755 27.998 29.762 -0.014 0.000 1.330 104 H HN 0.636 nan 8.280 nan 0.000 0.379 105 V N 1.690 121.657 119.914 0.088 0.000 2.555 105 V HA 0.049 4.133 4.120 -0.060 0.000 0.286 105 V C 1.840 178.023 176.094 0.150 0.000 1.044 105 V CA 0.951 63.295 62.300 0.073 0.000 1.026 105 V CB 0.742 32.573 31.823 0.013 0.000 0.981 105 V HN 0.516 nan 8.190 nan 0.000 0.480 106 I N 1.654 122.266 120.570 0.071 0.000 4.227 106 I HA 0.691 4.826 4.170 -0.060 0.000 0.334 106 I C 0.696 176.908 176.117 0.158 0.000 1.341 106 I CA 0.098 61.444 61.300 0.076 0.000 1.123 106 I CB 0.695 38.562 38.000 -0.220 0.000 1.097 106 I HN 0.610 nan 8.210 nan 0.000 0.399 107 G N 0.997 109.861 108.800 0.106 0.000 2.646 107 G HA2 0.711 4.635 3.960 -0.060 0.000 0.291 107 G HA3 0.711 4.635 3.960 -0.060 0.000 0.291 107 G C -1.843 173.075 174.900 0.031 0.000 1.445 107 G CA -0.782 44.386 45.100 0.114 0.000 0.814 107 G HN 0.174 nan 8.290 nan 0.000 0.495 108 R N -0.706 119.795 120.500 0.001 0.000 2.663 108 R HA 0.745 5.049 4.340 -0.060 0.000 0.267 108 R C -1.336 174.916 176.300 -0.080 0.000 1.038 108 R CA -0.214 55.839 56.100 -0.077 0.000 0.886 108 R CB 2.103 32.255 30.300 -0.247 0.000 1.249 108 R HN 1.459 nan 8.270 nan 0.000 0.463 109 A N 1.862 124.585 122.820 -0.162 0.000 2.610 109 A HA 0.614 4.898 4.320 -0.060 0.000 0.291 109 A C -1.856 175.544 177.584 -0.307 0.000 1.086 109 A CA -0.697 51.259 52.037 -0.134 0.000 0.677 109 A CB 0.855 19.927 19.000 0.120 0.000 1.278 109 A HN 0.427 nan 8.150 nan 0.000 0.414 110 F N 1.548 121.480 119.950 -0.031 0.000 2.421 110 F HA 0.384 4.875 4.527 -0.059 0.000 0.358 110 F C 1.167 176.915 175.800 -0.086 0.000 1.115 110 F CA 0.223 58.151 58.000 -0.119 0.000 1.160 110 F CB 1.399 40.296 39.000 -0.172 0.000 1.123 110 F HN 0.417 nan 8.300 nan 0.000 0.508 111 T N 2.986 117.557 114.554 0.028 0.000 2.853 111 T HA 0.342 4.656 4.350 -0.060 0.000 0.298 111 T C 1.032 175.742 174.700 0.015 0.000 0.978 111 T CA 0.862 62.972 62.100 0.016 0.000 1.152 111 T CB 0.435 69.293 68.868 -0.017 0.000 0.914 111 T HN 1.024 nan 8.240 nan 0.000 0.539 112 G N 2.958 111.716 108.800 -0.071 0.000 2.155 112 G HA2 -0.251 3.673 3.960 -0.060 0.000 0.257 112 G HA3 -0.251 3.673 3.960 -0.060 0.000 0.257 112 G C 1.056 175.925 174.900 -0.052 0.000 0.983 112 G CA 0.206 45.209 45.100 -0.163 0.000 0.676 112 G HN 1.072 nan 8.290 nan 0.000 0.528 113 G N -0.470 108.347 108.800 0.029 0.000 2.848 113 G HA2 0.289 4.213 3.960 -0.060 0.000 0.208 113 G HA3 0.289 4.213 3.960 -0.060 0.000 0.208 113 G C 0.850 175.801 174.900 0.084 0.000 1.152 113 G CA 0.842 45.998 45.100 0.094 0.000 0.789 113 G HN 0.732 nan 8.290 nan 0.000 0.531 114 M N 0.283 119.924 119.600 0.069 0.000 2.255 114 M HA 0.137 4.581 4.480 -0.060 0.000 0.356 114 M C 1.219 177.583 176.300 0.106 0.000 1.338 114 M CA 0.023 55.383 55.300 0.099 0.000 0.962 114 M CB -0.487 32.196 32.600 0.139 0.000 1.877 114 M HN 0.291 nan 8.290 nan 0.000 0.463 115 c N 1.517 120.146 118.600 0.047 0.000 5.688 115 c HA -0.242 4.292 4.570 -0.060 0.000 0.291 115 c C 0.498 174.569 174.090 -0.033 0.000 2.111 115 c CA 0.880 57.212 56.329 0.005 0.000 1.870 115 c CB -2.841 39.688 42.510 0.032 0.000 2.828 115 c HN 1.051 nan 8.230 nan 0.000 0.449 116 D N 1.473 121.858 120.400 -0.025 0.000 2.424 116 D HA 0.267 4.871 4.640 -0.060 0.000 0.244 116 D C -0.811 175.413 176.300 -0.127 0.000 1.134 116 D CA -0.829 53.121 54.000 -0.082 0.000 0.881 116 D CB 0.907 41.654 40.800 -0.088 0.000 1.191 116 D HN 0.165 nan 8.370 nan 0.000 0.445 117 P HA -0.140 nan 4.420 nan 0.000 0.215 117 P C 1.035 178.222 177.300 -0.188 0.000 1.153 117 P CA 1.148 64.144 63.100 -0.173 0.000 0.853 117 P CB 0.179 31.779 31.700 -0.165 0.000 0.788 118 R N -1.798 118.538 120.500 -0.274 0.000 2.173 118 R HA 0.019 4.323 4.340 -0.060 0.000 0.208 118 R C 1.503 177.637 176.300 -0.277 0.000 1.035 118 R CA 0.925 56.835 56.100 -0.316 0.000 1.004 118 R CB -0.106 29.889 30.300 -0.508 0.000 0.917 118 R HN 0.333 nan 8.270 nan 0.000 0.462 119 H N -1.709 117.168 119.070 -0.321 0.000 2.652 119 H HA 0.174 4.696 4.556 -0.057 0.000 0.274 119 H C 0.032 175.347 175.328 -0.022 0.000 1.021 119 H CA -0.283 55.481 56.048 -0.472 0.000 1.187 119 H CB 0.981 30.347 29.762 -0.661 0.000 1.505 119 H HN -0.043 nan 8.280 nan 0.000 0.530 120 S N 2.138 117.899 115.700 0.103 0.000 4.120 120 S HA 0.257 4.691 4.470 -0.060 0.000 0.196 120 S C -0.265 174.457 174.600 0.204 0.000 1.447 120 S CA -0.529 57.749 58.200 0.131 0.000 0.939 120 S CB -1.091 62.133 63.200 0.040 0.000 1.496 120 S HN 0.296 nan 8.310 nan 0.000 0.460 121 V N -0.155 119.965 119.914 0.343 0.000 3.147 121 V HA 1.039 5.123 4.120 -0.060 0.000 0.306 121 V C -0.021 176.323 176.094 0.417 0.000 1.209 121 V CA -0.612 61.947 62.300 0.431 0.000 1.023 121 V CB 1.430 33.569 31.823 0.527 0.000 1.059 121 V HN 0.444 nan 8.190 nan 0.000 0.435 122 G N 0.223 109.255 108.800 0.386 0.000 2.672 122 G HA2 0.845 4.769 3.960 -0.060 0.000 0.292 122 G HA3 0.845 4.769 3.960 -0.060 0.000 0.292 122 G C -1.034 173.970 174.900 0.173 0.000 1.375 122 G CA -0.291 44.949 45.100 0.234 0.000 0.890 122 G HN 1.994 nan 8.290 nan 0.000 0.476 123 V N -2.052 117.906 119.914 0.073 0.000 2.823 123 V HA 0.904 4.988 4.120 -0.060 0.000 0.312 123 V C -0.828 175.339 176.094 0.123 0.000 1.072 123 V CA -1.074 61.235 62.300 0.016 0.000 0.937 123 V CB 1.560 33.395 31.823 0.020 0.000 1.013 123 V HN 0.695 nan 8.190 nan 0.000 0.430 124 V N 4.927 124.917 119.914 0.128 0.000 2.668 124 V HA 0.454 4.538 4.120 -0.060 0.000 0.304 124 V C -0.044 176.139 176.094 0.147 0.000 1.071 124 V CA -0.464 61.933 62.300 0.161 0.000 0.894 124 V CB 1.968 33.856 31.823 0.109 0.000 1.008 124 V HN 1.005 nan 8.190 nan 0.000 0.425 125 M N 2.865 122.577 119.600 0.187 0.000 2.233 125 M HA 0.253 4.697 4.480 -0.060 0.000 0.350 125 M C 0.030 176.424 176.300 0.157 0.000 1.176 125 M CA -0.095 55.253 55.300 0.080 0.000 1.150 125 M CB 0.363 32.995 32.600 0.054 0.000 1.530 125 M HN 0.605 nan 8.290 nan 0.000 0.459 126 D N 1.889 122.334 120.400 0.076 0.000 2.608 126 D HA 0.015 4.619 4.640 -0.060 0.000 0.224 126 D C 1.058 177.382 176.300 0.041 0.000 1.123 126 D CA 0.228 54.288 54.000 0.100 0.000 1.030 126 D CB 0.147 41.027 40.800 0.134 0.000 1.093 126 D HN 0.507 nan 8.370 nan 0.000 0.497 127 H N -0.045 119.076 119.070 0.084 0.000 2.551 127 H HA 0.220 4.739 4.556 -0.062 0.000 0.271 127 H C -0.108 175.254 175.328 0.057 0.000 0.984 127 H CA -0.437 55.633 56.048 0.036 0.000 1.164 127 H CB 0.511 30.286 29.762 0.023 0.000 1.437 127 H HN 0.133 nan 8.280 nan 0.000 0.550 128 S N 1.451 117.048 115.700 -0.172 0.000 2.549 128 S HA 0.329 4.763 4.470 -0.060 0.000 0.280 128 S C -2.032 172.622 174.600 0.090 0.000 1.109 128 S CA -1.416 56.775 58.200 -0.015 0.000 0.905 128 S CB 2.202 65.367 63.200 -0.060 0.000 1.081 128 S HN 0.058 nan 8.310 nan 0.000 0.477 129 P HA 0.135 nan 4.420 nan 0.000 0.241 129 P C -0.533 176.945 177.300 0.297 0.000 1.191 129 P CA 0.323 63.494 63.100 0.118 0.000 0.771 129 P CB 0.036 31.753 31.700 0.028 0.000 0.929 130 K N 1.330 121.862 120.400 0.221 0.000 2.262 130 K HA 0.116 4.400 4.320 -0.060 0.000 0.282 130 K C 1.161 177.832 176.600 0.117 0.000 1.066 130 K CA -0.338 56.057 56.287 0.179 0.000 0.901 130 K CB 0.641 33.203 32.500 0.103 0.000 1.089 130 K HN -0.088 nan 8.250 nan 0.000 0.476 131 N N 2.911 121.594 118.700 -0.029 0.000 2.094 131 N HA -0.202 4.502 4.740 -0.060 0.000 0.191 131 N C 1.559 176.889 175.510 -0.300 0.000 1.023 131 N CA 1.267 53.986 53.050 -0.551 0.000 0.857 131 N CB 0.151 38.158 38.487 -0.799 0.000 1.013 131 N HN 0.467 nan 8.380 nan 0.000 0.426 132 L N 1.923 123.071 121.223 -0.125 0.000 2.079 132 L HA -0.159 4.145 4.340 -0.060 0.000 0.210 132 L C 2.353 179.189 176.870 -0.055 0.000 1.081 132 L CA 1.587 56.406 54.840 -0.034 0.000 0.752 132 L CB -0.520 41.592 42.059 0.087 0.000 0.896 132 L HN 0.202 nan 8.230 nan 0.000 0.433 133 Q N -1.149 118.622 119.800 -0.048 0.000 2.172 133 Q HA -0.064 4.240 4.340 -0.060 0.000 0.200 133 Q C 2.317 178.256 176.000 -0.102 0.000 0.964 133 Q CA 1.564 57.336 55.803 -0.051 0.000 0.855 133 Q CB -0.428 28.347 28.738 0.062 0.000 0.918 133 Q HN 0.485 nan 8.270 nan 0.000 0.444 134 V N 1.350 121.147 119.914 -0.195 0.000 2.379 134 V HA -0.186 3.898 4.120 -0.060 0.000 0.245 134 V C 2.459 178.505 176.094 -0.079 0.000 1.044 134 V CA 1.551 63.746 62.300 -0.175 0.000 1.036 134 V CB -1.125 30.625 31.823 -0.121 0.000 0.664 134 V HN 0.280 nan 8.190 nan 0.000 0.453 135 A N 0.037 122.786 122.820 -0.118 0.000 1.892 135 A HA -0.208 4.077 4.320 -0.060 0.000 0.218 135 A C 2.424 180.070 177.584 0.104 0.000 1.188 135 A CA 2.350 54.375 52.037 -0.020 0.000 0.631 135 A CB -0.827 18.146 19.000 -0.045 0.000 0.822 135 A HN 0.330 nan 8.150 nan 0.000 0.447 136 V N -0.268 119.621 119.914 -0.041 0.000 2.343 136 V HA -0.234 3.850 4.120 -0.060 0.000 0.247 136 V C 2.767 178.762 176.094 -0.165 0.000 1.051 136 V CA 2.484 64.588 62.300 -0.326 0.000 1.036 136 V CB -1.164 30.124 31.823 -0.891 0.000 0.654 136 V HN 0.658 nan 8.190 nan 0.000 0.451 137 T N -0.370 114.151 114.554 -0.055 0.000 2.708 137 T HA -0.281 4.033 4.350 -0.060 0.000 0.266 137 T C 1.835 176.593 174.700 0.096 0.000 1.037 137 T CA 2.165 64.280 62.100 0.024 0.000 1.146 137 T CB -0.300 68.664 68.868 0.160 0.000 0.865 137 T HN 0.400 nan 8.240 nan 0.000 0.435 138 M N 0.895 120.554 119.600 0.100 0.000 2.159 138 M HA -0.039 4.405 4.480 -0.060 0.000 0.263 138 M C 2.417 178.829 176.300 0.187 0.000 1.063 138 M CA 1.569 56.946 55.300 0.128 0.000 1.110 138 M CB -0.259 32.393 32.600 0.086 0.000 1.374 138 M HN 0.303 nan 8.290 nan 0.000 0.411 139 A N -1.108 121.840 122.820 0.213 0.000 1.972 139 A HA -0.247 4.037 4.320 -0.060 0.000 0.219 139 A C 1.792 179.558 177.584 0.303 0.000 1.169 139 A CA 2.046 54.298 52.037 0.358 0.000 0.635 139 A CB -1.159 18.040 19.000 0.332 0.000 0.810 139 A HN 0.787 nan 8.150 nan 0.000 0.446 140 H N -0.639 118.451 119.070 0.034 0.000 2.357 140 H HA -0.083 4.508 4.556 0.059 0.000 0.301 140 H C 1.942 177.289 175.328 0.031 0.000 1.082 140 H CA 1.668 57.705 56.048 -0.017 0.000 1.342 140 H CB 0.173 29.883 29.762 -0.086 0.000 1.389 140 H HN 0.354 nan 8.280 nan 0.000 0.511 141 E N 0.461 120.845 120.200 0.306 0.000 2.072 141 E HA -0.119 4.196 4.350 -0.060 0.000 0.190 141 E C 2.324 179.055 176.600 0.218 0.000 0.982 141 E CA 0.544 57.129 56.400 0.309 0.000 0.803 141 E CB -0.522 29.328 29.700 0.250 0.000 0.755 141 E HN 0.413 nan 8.360 nan 0.000 0.453 142 L N 0.946 122.283 121.223 0.190 0.000 2.127 142 L HA -0.053 4.251 4.340 -0.060 0.000 0.211 142 L C 2.038 178.973 176.870 0.108 0.000 1.089 142 L CA 2.112 57.029 54.840 0.129 0.000 0.757 142 L CB -0.818 41.295 42.059 0.090 0.000 0.899 142 L HN 0.146 nan 8.230 nan 0.000 0.434 143 G N -1.914 106.980 108.800 0.157 0.000 2.421 143 G HA2 -0.275 3.649 3.960 -0.060 0.000 0.216 143 G HA3 -0.275 3.649 3.960 -0.060 0.000 0.216 143 G C 1.470 176.321 174.900 -0.082 0.000 1.171 143 G CA 0.782 45.892 45.100 0.017 0.000 0.775 143 G HN 0.501 nan 8.290 nan 0.000 0.543 144 H N 0.808 119.853 119.070 -0.042 0.000 2.319 144 H HA -0.066 4.513 4.556 0.038 0.000 0.299 144 H C 2.592 177.874 175.328 -0.077 0.000 1.092 144 H CA 1.503 57.516 56.048 -0.058 0.000 1.302 144 H CB -0.518 29.238 29.762 -0.010 0.000 1.373 144 H HN 0.439 nan 8.280 nan 0.000 0.497 145 N N 0.310 119.066 118.700 0.094 0.000 2.223 145 N HA -0.099 4.605 4.740 -0.060 0.000 0.185 145 N C 1.183 176.561 175.510 -0.219 0.000 1.016 145 N CA 0.308 53.361 53.050 0.005 0.000 0.863 145 N CB -0.036 38.484 38.487 0.055 0.000 0.983 145 N HN 0.182 nan 8.380 nan 0.000 0.429 146 L N -0.009 121.068 121.223 -0.242 0.000 2.660 146 L HA 0.179 4.483 4.340 -0.060 0.000 0.238 146 L C 1.071 177.586 176.870 -0.591 0.000 1.161 146 L CA -0.093 54.492 54.840 -0.424 0.000 0.937 146 L CB -0.174 41.805 42.059 -0.134 0.000 1.122 146 L HN 0.263 nan 8.230 nan 0.000 0.435 147 G N -0.527 107.968 108.800 -0.507 0.000 2.157 147 G HA2 -0.272 3.652 3.960 -0.060 0.000 0.239 147 G HA3 -0.272 3.652 3.960 -0.060 0.000 0.239 147 G C 0.219 175.134 174.900 0.025 0.000 0.982 147 G CA -0.249 44.726 45.100 -0.209 0.000 0.650 147 G HN 0.266 nan 8.290 nan 0.000 0.527 148 M N 0.594 120.180 119.600 -0.023 0.000 2.274 148 M HA 0.602 5.046 4.480 -0.060 0.000 0.344 148 M C 0.771 177.104 176.300 0.056 0.000 1.161 148 M CA -0.560 54.705 55.300 -0.059 0.000 1.126 148 M CB 0.868 33.363 32.600 -0.175 0.000 1.522 148 M HN 0.540 nan 8.290 nan 0.000 0.461 149 H N -1.605 117.484 119.070 0.031 0.000 2.960 149 H HA 0.511 5.050 4.556 -0.029 0.000 0.302 149 H C -1.093 174.264 175.328 0.049 0.000 1.515 149 H CA -1.013 55.048 56.048 0.023 0.000 1.431 149 H CB 0.348 30.113 29.762 0.006 0.000 1.890 149 H HN 0.612 nan 8.280 nan 0.000 0.762 150 H N -0.252 119.015 119.070 0.329 0.000 2.732 150 H HA 0.085 4.534 4.556 -0.178 0.000 0.351 150 H C -0.380 175.053 175.328 0.176 0.000 1.090 150 H CA -0.613 55.552 56.048 0.195 0.000 1.431 150 H CB 0.512 30.403 29.762 0.216 0.000 1.447 150 H HN 0.519 nan 8.280 nan 0.000 0.582 151 D N 1.603 122.132 120.400 0.216 0.000 2.458 151 D HA 0.029 4.633 4.640 -0.060 0.000 0.243 151 D C 0.701 177.092 176.300 0.152 0.000 1.146 151 D CA 0.323 54.400 54.000 0.127 0.000 0.877 151 D CB 1.035 41.875 40.800 0.067 0.000 1.176 151 D HN 0.662 nan 8.370 nan 0.000 0.461 152 G N 1.273 110.160 108.800 0.144 0.000 2.537 152 G HA2 0.155 4.079 3.960 -0.060 0.000 0.297 152 G HA3 0.155 4.079 3.960 -0.060 0.000 0.297 152 G C 0.934 175.884 174.900 0.082 0.000 1.310 152 G CA -0.601 44.569 45.100 0.118 0.000 1.027 152 G HN 0.509 nan 8.290 nan 0.000 0.505 153 N N -0.647 118.094 118.700 0.068 0.000 2.396 153 N HA -0.124 4.580 4.740 -0.060 0.000 0.180 153 N C 1.694 177.238 175.510 0.057 0.000 1.028 153 N CA 1.126 54.208 53.050 0.053 0.000 0.893 153 N CB 0.016 38.529 38.487 0.043 0.000 0.967 153 N HN 0.513 nan 8.380 nan 0.000 0.440 154 Q N 0.411 120.249 119.800 0.063 0.000 2.415 154 Q HA 0.084 4.388 4.340 -0.060 0.000 0.206 154 Q C -0.420 175.628 176.000 0.081 0.000 0.946 154 Q CA -0.016 55.826 55.803 0.065 0.000 0.951 154 Q CB -0.564 28.210 28.738 0.059 0.000 1.026 154 Q HN 0.346 nan 8.270 nan 0.000 0.510 155 c N 2.003 120.653 118.600 0.084 0.000 2.463 155 c HA 0.557 5.091 4.570 -0.060 0.000 0.380 155 c C -0.022 174.136 174.090 0.114 0.000 1.264 155 c CA -0.570 55.815 56.329 0.093 0.000 2.161 155 c CB -0.333 42.218 42.510 0.068 0.000 2.515 155 c HN 0.603 nan 8.230 nan 0.000 0.565 156 H N 1.044 120.130 119.070 0.025 0.000 2.589 156 H HA 0.649 5.173 4.556 -0.054 0.000 0.351 156 H C -0.483 174.853 175.328 0.014 0.000 1.074 156 H CA -0.392 55.666 56.048 0.016 0.000 1.203 156 H CB 1.057 30.830 29.762 0.018 0.000 1.558 156 H HN 0.985 nan 8.280 nan 0.000 0.522 157 c N 3.122 121.311 118.600 -0.684 0.000 2.889 157 c HA 0.463 4.997 4.570 -0.060 0.000 0.307 157 c C 0.803 174.411 174.090 -0.803 0.000 1.251 157 c CA -0.724 55.261 56.329 -0.574 0.000 1.593 157 c CB 1.772 44.134 42.510 -0.246 0.000 2.104 157 c HN 0.881 nan 8.230 nan 0.000 0.476 158 D N 1.088 121.253 120.400 -0.392 0.000 2.149 158 D HA 0.112 4.716 4.640 -0.060 0.000 0.201 158 D C 1.530 177.733 176.300 -0.162 0.000 0.972 158 D CA 1.685 55.583 54.000 -0.170 0.000 0.835 158 D CB -0.351 40.456 40.800 0.011 0.000 0.966 158 D HN 0.947 nan 8.370 nan 0.000 0.476 159 A N 0.583 123.300 122.820 -0.172 0.000 2.364 159 A HA 0.397 4.681 4.320 -0.060 0.000 0.258 159 A C 1.747 179.216 177.584 -0.191 0.000 1.131 159 A CA 0.507 52.448 52.037 -0.160 0.000 0.800 159 A CB 0.026 18.925 19.000 -0.168 0.000 1.086 159 A HN 0.139 nan 8.150 nan 0.000 0.508 160 A N -0.445 122.238 122.820 -0.227 0.000 1.917 160 A HA 0.189 4.473 4.320 -0.060 0.000 0.219 160 A C 1.387 178.799 177.584 -0.286 0.000 1.182 160 A CA 2.382 54.264 52.037 -0.258 0.000 0.633 160 A CB -0.563 18.245 19.000 -0.320 0.000 0.819 160 A HN 1.934 nan 8.150 nan 0.000 0.448 161 S N -3.414 112.064 115.700 -0.370 0.000 2.550 161 S HA 0.473 4.908 4.470 -0.060 0.000 0.270 161 S C -0.853 173.644 174.600 -0.172 0.000 1.145 161 S CA -0.583 57.469 58.200 -0.246 0.000 0.852 161 S CB 0.972 64.023 63.200 -0.248 0.000 1.119 161 S HN 0.500 nan 8.310 nan 0.000 0.465 162 c N 3.812 122.342 118.600 -0.117 0.000 2.405 162 c HA 0.505 5.039 4.570 -0.060 0.000 0.365 162 c C 2.291 176.302 174.090 -0.131 0.000 1.233 162 c CA -0.671 55.575 56.329 -0.140 0.000 2.230 162 c CB -0.574 41.871 42.510 -0.110 0.000 2.443 162 c HN 0.951 nan 8.230 nan 0.000 0.556 163 I N 1.729 122.107 120.570 -0.319 0.000 2.286 163 I HA -0.171 3.963 4.170 -0.060 0.000 0.248 163 I C 1.896 177.943 176.117 -0.117 0.000 1.115 163 I CA 1.509 62.555 61.300 -0.423 0.000 1.392 163 I CB -0.099 37.246 38.000 -1.091 0.000 1.065 163 I HN 0.633 nan 8.210 nan 0.000 0.418 164 M N 0.656 120.201 119.600 -0.091 0.000 2.568 164 M HA 0.230 4.674 4.480 -0.060 0.000 0.226 164 M C 0.884 177.234 176.300 0.083 0.000 1.148 164 M CA -0.202 55.066 55.300 -0.052 0.000 1.007 164 M CB -1.417 31.132 32.600 -0.085 0.000 1.651 164 M HN 0.070 nan 8.290 nan 0.000 0.488 165 A N 1.808 124.652 122.820 0.039 0.000 2.555 165 A HA 0.049 4.334 4.320 -0.060 0.000 0.233 165 A C 0.861 178.385 177.584 -0.100 0.000 1.060 165 A CA 0.368 52.401 52.037 -0.007 0.000 0.759 165 A CB -0.073 18.912 19.000 -0.026 0.000 0.995 165 A HN 0.585 nan 8.150 nan 0.000 0.506 166 D N 0.164 120.420 120.400 -0.240 0.000 2.355 166 D HA 0.086 4.690 4.640 -0.060 0.000 0.218 166 D C 0.573 176.685 176.300 -0.313 0.000 1.004 166 D CA 0.774 54.427 54.000 -0.579 0.000 0.880 166 D CB -0.059 40.470 40.800 -0.452 0.000 0.911 166 D HN 0.502 nan 8.370 nan 0.000 0.528 167 S N -0.465 115.123 115.700 -0.186 0.000 2.570 167 S HA 0.489 4.923 4.470 -0.060 0.000 0.286 167 S C -0.851 173.674 174.600 -0.126 0.000 1.099 167 S CA -1.241 56.867 58.200 -0.154 0.000 0.913 167 S CB 1.811 64.950 63.200 -0.103 0.000 1.085 167 S HN 0.105 nan 8.310 nan 0.000 0.480 168 L N 2.827 123.971 121.223 -0.132 0.000 2.315 168 L HA 0.550 4.854 4.340 -0.060 0.000 0.283 168 L C -0.108 176.755 176.870 -0.013 0.000 1.089 168 L CA 0.571 55.360 54.840 -0.085 0.000 0.833 168 L CB 0.606 42.590 42.059 -0.125 0.000 1.170 168 L HN 0.817 nan 8.230 nan 0.000 0.442 169 S N 4.033 119.764 115.700 0.052 0.000 2.541 169 S HA 0.320 4.754 4.470 -0.060 0.000 0.283 169 S C -0.340 174.340 174.600 0.132 0.000 1.196 169 S CA -0.477 57.754 58.200 0.053 0.000 1.062 169 S CB 1.146 64.348 63.200 0.003 0.000 1.009 169 S HN 0.682 nan 8.310 nan 0.000 0.502 170 Q N 3.248 123.100 119.800 0.087 0.000 2.423 170 Q HA 0.455 4.759 4.340 -0.060 0.000 0.235 170 Q C -0.429 175.602 176.000 0.053 0.000 1.100 170 Q CA -0.398 55.479 55.803 0.124 0.000 0.908 170 Q CB 0.012 28.805 28.738 0.090 0.000 1.312 170 Q HN 0.620 nan 8.270 nan 0.000 0.497 171 V N 0.567 120.495 119.914 0.023 0.000 3.087 171 V HA 0.459 4.544 4.120 -0.060 0.000 0.311 171 V C 0.151 176.179 176.094 -0.111 0.000 1.333 171 V CA -0.860 61.355 62.300 -0.142 0.000 1.054 171 V CB 1.337 32.953 31.823 -0.346 0.000 1.123 171 V HN 0.720 nan 8.190 nan 0.000 0.473 172 L N 0.909 122.032 121.223 -0.165 0.000 2.664 172 L HA 0.435 4.739 4.340 -0.060 0.000 0.233 172 L C 0.607 177.451 176.870 -0.043 0.000 1.113 172 L CA 0.824 55.640 54.840 -0.041 0.000 0.896 172 L CB 0.774 42.819 42.059 -0.023 0.000 1.163 172 L HN 0.947 nan 8.230 nan 0.000 0.497 173 S N -1.632 113.911 115.700 -0.260 0.000 2.537 173 S HA 0.679 5.113 4.470 -0.060 0.000 0.270 173 S C -1.301 173.012 174.600 -0.478 0.000 1.142 173 S CA -0.605 57.498 58.200 -0.160 0.000 0.870 173 S CB 1.911 65.064 63.200 -0.077 0.000 1.112 173 S HN 0.027 nan 8.310 nan 0.000 0.466 174 Y N 0.406 120.637 120.300 -0.115 0.000 2.562 174 Y HA 0.708 5.212 4.550 -0.077 0.000 0.345 174 Y C -0.195 175.497 175.900 -0.348 0.000 1.045 174 Y CA -0.594 57.315 58.100 -0.319 0.000 1.028 174 Y CB 2.230 40.322 38.460 -0.614 0.000 1.297 174 Y HN 1.027 nan 8.280 nan 0.000 0.463 175 E N 0.753 120.794 120.200 -0.266 0.000 2.430 175 E HA 0.492 4.806 4.350 -0.060 0.000 0.279 175 E C -1.982 174.366 176.600 -0.420 0.000 1.003 175 E CA -0.932 55.294 56.400 -0.289 0.000 0.801 175 E CB 1.501 31.138 29.700 -0.105 0.000 1.313 175 E HN 0.309 nan 8.360 nan 0.000 0.459 176 F N 1.985 121.816 119.950 -0.199 0.000 2.456 176 F HA 0.198 4.617 4.527 -0.179 0.000 0.358 176 F C 1.277 177.003 175.800 -0.123 0.000 1.095 176 F CA 0.060 57.940 58.000 -0.200 0.000 1.216 176 F CB 1.312 40.160 39.000 -0.252 0.000 1.125 176 F HN 0.546 nan 8.300 nan 0.000 0.549 177 S N 1.331 117.082 115.700 0.086 0.000 2.606 177 S HA 0.029 4.463 4.470 -0.060 0.000 0.257 177 S C 1.080 175.742 174.600 0.103 0.000 1.327 177 S CA -0.210 58.022 58.200 0.053 0.000 0.984 177 S CB 0.653 63.870 63.200 0.029 0.000 0.941 177 S HN 0.659 nan 8.310 nan 0.000 0.576 178 D N 0.260 120.731 120.400 0.118 0.000 2.149 178 D HA -0.135 4.469 4.640 -0.060 0.000 0.198 178 D C 1.938 178.302 176.300 0.107 0.000 0.990 178 D CA 1.328 55.407 54.000 0.133 0.000 0.839 178 D CB -1.422 39.463 40.800 0.142 0.000 0.948 178 D HN 0.502 nan 8.370 nan 0.000 0.460 179 c N 0.365 119.011 118.600 0.077 0.000 2.413 179 c HA -0.079 4.455 4.570 -0.060 0.000 0.276 179 c C 3.125 177.217 174.090 0.004 0.000 1.236 179 c CA 1.217 57.570 56.329 0.040 0.000 1.735 179 c CB -1.152 41.367 42.510 0.015 0.000 2.031 179 c HN 0.386 nan 8.230 nan 0.000 0.474 180 S N 0.196 115.897 115.700 0.002 0.000 2.370 180 S HA -0.236 4.198 4.470 -0.060 0.000 0.226 180 S C 1.851 176.443 174.600 -0.014 0.000 1.033 180 S CA 1.478 59.654 58.200 -0.039 0.000 1.011 180 S CB -0.408 62.824 63.200 0.053 0.000 0.852 180 S HN 0.694 nan 8.310 nan 0.000 0.457 181 Q N 0.897 120.735 119.800 0.064 0.000 2.084 181 Q HA -0.064 4.240 4.340 -0.060 0.000 0.202 181 Q C 1.857 178.059 176.000 0.337 0.000 0.978 181 Q CA 1.122 57.044 55.803 0.199 0.000 0.844 181 Q CB -0.210 28.704 28.738 0.294 0.000 0.898 181 Q HN 0.444 nan 8.270 nan 0.000 0.426 182 N N 0.613 119.437 118.700 0.205 0.000 2.188 182 N HA -0.147 4.557 4.740 -0.060 0.000 0.184 182 N C 1.620 177.218 175.510 0.146 0.000 1.018 182 N CA 1.121 54.267 53.050 0.159 0.000 0.858 182 N CB -0.074 38.473 38.487 0.100 0.000 0.989 182 N HN 0.343 nan 8.380 nan 0.000 0.426 183 Q N -0.542 119.326 119.800 0.115 0.000 2.119 183 Q HA -0.129 4.175 4.340 -0.060 0.000 0.201 183 Q C 1.694 177.822 176.000 0.213 0.000 0.972 183 Q CA 1.034 56.907 55.803 0.116 0.000 0.847 183 Q CB -0.214 28.521 28.738 -0.005 0.000 0.903 183 Q HN 0.435 nan 8.270 nan 0.000 0.433 184 Y N 1.463 121.814 120.300 0.086 0.000 2.200 184 Y HA -0.260 4.254 4.550 -0.061 0.000 0.290 184 Y C 2.315 178.379 175.900 0.273 0.000 1.137 184 Y CA 1.840 60.026 58.100 0.143 0.000 1.163 184 Y CB -0.186 38.279 38.460 0.009 0.000 0.988 184 Y HN 0.053 nan 8.280 nan 0.000 0.518 185 Q N -0.035 119.845 119.800 0.133 0.000 2.119 185 Q HA -0.114 4.190 4.340 -0.060 0.000 0.201 185 Q C 2.028 177.998 176.000 -0.049 0.000 0.972 185 Q CA 2.531 58.314 55.803 -0.033 0.000 0.847 185 Q CB -0.683 28.057 28.738 0.003 0.000 0.903 185 Q HN 0.455 nan 8.270 nan 0.000 0.433 186 T N -0.041 114.537 114.554 0.040 0.000 2.746 186 T HA -0.182 4.132 4.350 -0.060 0.000 0.267 186 T C 1.283 176.019 174.700 0.060 0.000 1.039 186 T CA 1.451 63.577 62.100 0.043 0.000 1.142 186 T CB -0.636 68.282 68.868 0.084 0.000 0.866 186 T HN 0.502 nan 8.240 nan 0.000 0.444 187 Y N 1.885 122.204 120.300 0.032 0.000 2.128 187 Y HA -0.102 4.420 4.550 -0.046 0.000 0.284 187 Y C 1.989 177.910 175.900 0.034 0.000 1.154 187 Y CA 1.095 59.263 58.100 0.112 0.000 1.149 187 Y CB -0.610 37.954 38.460 0.174 0.000 0.976 187 Y HN 0.124 nan 8.280 nan 0.000 0.505 188 L N -0.556 120.532 121.223 -0.225 0.000 2.012 188 L HA -0.267 4.037 4.340 -0.060 0.000 0.210 188 L C 2.331 179.056 176.870 -0.242 0.000 1.073 188 L CA 2.056 56.710 54.840 -0.310 0.000 0.748 188 L CB -1.054 40.829 42.059 -0.293 0.000 0.891 188 L HN 0.286 nan 8.230 nan 0.000 0.431 189 T N -1.228 113.219 114.554 -0.179 0.000 2.777 189 T HA -0.129 4.185 4.350 -0.060 0.000 0.266 189 T C 1.907 176.499 174.700 -0.180 0.000 1.040 189 T CA 0.908 62.919 62.100 -0.148 0.000 1.141 189 T CB -0.069 68.735 68.868 -0.107 0.000 0.868 189 T HN 0.086 nan 8.240 nan 0.000 0.444 190 K N 0.620 120.886 120.400 -0.224 0.000 2.076 190 K HA 0.066 4.350 4.320 -0.060 0.000 0.204 190 K C 2.126 178.447 176.600 -0.465 0.000 1.051 190 K CA 1.198 57.285 56.287 -0.333 0.000 0.949 190 K CB -0.367 31.897 32.500 -0.393 0.000 0.726 190 K HN 0.515 nan 8.250 nan 0.000 0.443 191 H N -0.859 118.036 119.070 -0.291 0.000 2.681 191 H HA 0.099 4.618 4.556 -0.063 0.000 0.268 191 H C 0.064 175.224 175.328 -0.279 0.000 0.967 191 H CA 0.129 56.000 56.048 -0.295 0.000 1.233 191 H CB 0.198 29.719 29.762 -0.402 0.000 1.445 191 H HN 0.132 nan 8.280 nan 0.000 0.494 192 N N 1.670 120.228 118.700 -0.237 0.000 2.688 192 N HA -0.103 4.601 4.740 -0.060 0.000 0.258 192 N C -2.645 172.812 175.510 -0.088 0.000 1.016 192 N CA -0.017 52.942 53.050 -0.151 0.000 0.747 192 N CB -0.656 37.769 38.487 -0.104 0.000 0.895 192 N HN 0.260 nan 8.380 nan 0.000 0.543 193 P HA 0.083 nan 4.420 nan 0.000 0.276 193 P C 0.171 177.479 177.300 0.014 0.000 1.230 193 P CA 0.004 63.103 63.100 -0.001 0.000 0.776 193 P CB 0.897 32.644 31.700 0.077 0.000 0.888 194 Q N 1.508 121.316 119.800 0.012 0.000 2.402 194 Q HA -0.001 4.303 4.340 -0.060 0.000 0.206 194 Q C 1.889 177.904 176.000 0.024 0.000 0.919 194 Q CA 0.743 56.553 55.803 0.013 0.000 0.923 194 Q CB -0.680 28.060 28.738 0.002 0.000 1.048 194 Q HN 0.694 nan 8.270 nan 0.000 0.515 195 c N -0.154 118.462 118.600 0.027 0.000 2.500 195 c HA 0.152 4.686 4.570 -0.060 0.000 0.273 195 c C 1.907 176.026 174.090 0.047 0.000 1.428 195 c CA -0.289 56.055 56.329 0.024 0.000 1.766 195 c CB -1.266 41.245 42.510 0.002 0.000 1.817 195 c HN 0.461 nan 8.230 nan 0.000 0.543 196 I N -1.702 118.907 120.570 0.066 0.000 3.858 196 I HA 0.311 4.445 4.170 -0.060 0.000 0.325 196 I C 1.352 177.531 176.117 0.103 0.000 1.403 196 I CA 0.087 61.439 61.300 0.087 0.000 1.169 196 I CB -0.331 37.729 38.000 0.100 0.000 1.077 196 I HN 0.205 nan 8.210 nan 0.000 0.403 197 L N 1.201 122.472 121.223 0.079 0.000 2.298 197 L HA 0.144 4.448 4.340 -0.060 0.000 0.209 197 L C 1.087 177.996 176.870 0.065 0.000 1.084 197 L CA 0.051 54.933 54.840 0.070 0.000 0.816 197 L CB -0.368 41.718 42.059 0.044 0.000 0.967 197 L HN 0.527 nan 8.230 nan 0.000 0.460 198 N N 0.841 119.577 118.700 0.060 0.000 2.524 198 N HA 0.100 4.804 4.740 -0.060 0.000 0.283 198 N C -0.607 174.906 175.510 0.005 0.000 1.142 198 N CA -0.190 52.878 53.050 0.030 0.000 0.984 198 N CB 1.286 39.786 38.487 0.022 0.000 1.155 198 N HN 0.070 nan 8.380 nan 0.000 0.467 199 E N 0.696 120.852 120.200 -0.072 0.000 2.277 199 E HA 0.370 4.684 4.350 -0.060 0.000 0.274 199 E C -1.857 174.619 176.600 -0.205 0.000 1.022 199 E CA -1.454 54.806 56.400 -0.234 0.000 0.853 199 E CB 1.277 30.872 29.700 -0.174 0.000 1.086 199 E HN 0.587 nan 8.360 nan 0.000 0.397 200 P HA 0.000 nan 4.420 nan 0.000 0.216 200 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 200 P CB 0.000 31.669 31.700 -0.052 0.000 0.726