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 1zd9_1_A DATA FIRST_RESID 16 DATA SEQUENCE SKEEMELTLV GLQYSGKTTF VNVIASGQFN EDMIPTVGFN MRKITKGNVT DATA SEQUENCE IKLWDIGGQP RFRSMWERYC RGVSAIVYMV DAADQEKIEA SKNELHNLLD DATA SEQUENCE KPQLQGIPVL VLGNKRDLPG ALDEKELIEK MNLSAIQDRE ICCYSISCKE DATA SEQUENCE KDNIDITLQW LIQHSK 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.598 174.600 -0.003 0.000 1.055 16 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 16 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 17 K N 1.731 122.130 120.400 -0.001 0.000 2.355 17 K HA 0.336 4.656 4.320 -0.000 0.000 0.270 17 K C -0.357 176.245 176.600 0.002 0.000 1.003 17 K CA -0.202 56.086 56.287 0.001 0.000 0.957 17 K CB 0.317 32.818 32.500 0.002 0.000 0.939 17 K HN 0.427 nan 8.250 nan 0.000 0.482 18 E N 2.135 122.338 120.200 0.005 0.000 2.317 18 E HA 0.277 4.626 4.350 -0.000 0.000 0.270 18 E C -1.021 175.588 176.600 0.014 0.000 0.885 18 E CA -0.576 55.828 56.400 0.008 0.000 0.760 18 E CB 2.161 31.865 29.700 0.005 0.000 1.227 18 E HN 0.463 nan 8.360 nan 0.000 0.434 19 E N 2.336 122.548 120.200 0.020 0.000 2.224 19 E HA 0.495 4.845 4.350 -0.000 0.000 0.265 19 E C -0.337 176.288 176.600 0.042 0.000 0.878 19 E CA -0.502 55.916 56.400 0.029 0.000 0.759 19 E CB 2.230 31.947 29.700 0.029 0.000 1.164 19 E HN 0.397 nan 8.360 nan 0.000 0.414 20 M N 0.230 119.863 119.600 0.054 0.000 2.619 20 M HA 0.612 5.092 4.480 -0.000 0.000 0.297 20 M C -1.043 175.316 176.300 0.098 0.000 1.229 20 M CA -0.869 54.476 55.300 0.074 0.000 0.860 20 M CB 2.699 35.345 32.600 0.077 0.000 1.741 20 M HN 0.282 nan 8.290 nan 0.000 0.462 21 E N 1.631 121.908 120.200 0.128 0.000 2.210 21 E HA 0.699 5.049 4.350 -0.000 0.000 0.266 21 E C -2.067 174.650 176.600 0.196 0.000 0.883 21 E CA -0.706 55.808 56.400 0.190 0.000 0.761 21 E CB 2.253 32.096 29.700 0.239 0.000 1.156 21 E HN 0.765 nan 8.360 nan 0.000 0.412 22 L N 2.603 123.963 121.223 0.228 0.000 2.362 22 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 22 L C -0.572 176.458 176.870 0.266 0.000 1.002 22 L CA -0.673 54.292 54.840 0.209 0.000 0.818 22 L CB 2.449 44.619 42.059 0.185 0.000 1.298 22 L HN 0.539 nan 8.230 nan 0.000 0.420 23 T N 3.325 117.992 114.554 0.188 0.000 2.807 23 T HA 0.503 4.853 4.350 -0.000 0.000 0.279 23 T C -0.934 173.789 174.700 0.038 0.000 0.993 23 T CA -0.356 61.841 62.100 0.161 0.000 0.970 23 T CB 1.766 70.703 68.868 0.116 0.000 0.950 23 T HN 0.199 nan 8.240 nan 0.000 0.441 24 L N 6.231 127.451 121.223 -0.005 0.000 2.294 24 L HA 0.752 5.091 4.340 -0.000 0.000 0.283 24 L C -0.499 176.210 176.870 -0.269 0.000 1.015 24 L CA -0.507 54.268 54.840 -0.107 0.000 0.831 24 L CB 0.522 42.568 42.059 -0.022 0.000 1.217 24 L HN 0.544 nan 8.230 nan 0.000 0.420 25 V N 1.882 121.528 119.914 -0.447 0.000 3.158 25 V HA 1.136 5.256 4.120 -0.000 0.000 0.311 25 V C 0.088 175.623 176.094 -0.932 0.000 1.181 25 V CA -0.251 61.540 62.300 -0.848 0.000 1.054 25 V CB 1.155 32.154 31.823 -1.373 0.000 1.085 25 V HN 1.193 nan 8.190 nan 0.000 0.446 26 G N -0.359 107.818 108.800 -1.038 0.000 2.326 26 G HA2 0.232 4.192 3.960 -0.000 0.000 0.413 26 G HA3 0.232 4.192 3.960 -0.000 0.000 0.413 26 G C -1.222 173.613 174.900 -0.109 0.000 1.444 26 G CA -0.682 43.925 45.100 -0.822 0.000 1.002 26 G HN 1.033 nan 8.290 nan 0.000 0.649 27 L N 1.333 122.568 121.223 0.019 0.000 2.482 27 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 27 L C 1.644 178.540 176.870 0.044 0.000 1.228 27 L CA -0.613 54.307 54.840 0.133 0.000 0.827 27 L CB 0.448 42.584 42.059 0.128 0.000 1.099 27 L HN 0.805 nan 8.230 nan 0.000 0.494 28 Q N 1.656 121.458 119.800 0.003 0.000 2.395 28 Q HA -0.113 4.227 4.340 -0.000 0.000 0.271 28 Q C -0.467 175.439 176.000 -0.157 0.000 1.026 28 Q CA -0.136 55.542 55.803 -0.208 0.000 0.900 28 Q CB 0.206 28.678 28.738 -0.444 0.000 1.266 28 Q HN 0.653 nan 8.270 nan 0.000 0.430 29 Y N -0.359 119.966 120.300 0.041 0.000 4.907 29 Y HA -0.313 4.237 4.550 -0.000 0.000 0.246 29 Y C 1.588 177.501 175.900 0.022 0.000 0.968 29 Y CA 1.076 59.195 58.100 0.032 0.000 1.961 29 Y CB -2.650 35.831 38.460 0.035 0.000 1.487 29 Y HN 0.800 nan 8.280 nan 0.000 0.575 30 S N -0.854 114.906 115.700 0.100 0.000 2.428 30 S HA 0.360 4.830 4.470 -0.000 0.000 0.230 30 S C 1.904 176.524 174.600 0.032 0.000 1.014 30 S CA 1.115 59.338 58.200 0.037 0.000 0.957 30 S CB 0.306 63.472 63.200 -0.056 0.000 0.784 30 S HN 1.683 nan 8.310 nan 0.000 0.499 31 G N 0.830 109.659 108.800 0.049 0.000 2.155 31 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.130 31 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.130 31 G C 0.598 175.548 174.900 0.083 0.000 1.027 31 G CA 0.089 45.241 45.100 0.087 0.000 0.705 31 G HN 0.420 nan 8.290 nan 0.000 0.496 32 K N -0.035 120.377 120.400 0.019 0.000 1.991 32 K HA -0.091 4.229 4.320 -0.000 0.000 0.212 32 K C 2.501 179.162 176.600 0.103 0.000 1.049 32 K CA 2.048 58.350 56.287 0.026 0.000 0.932 32 K CB -0.354 32.112 32.500 -0.057 0.000 0.717 32 K HN 0.279 nan 8.250 nan 0.000 0.441 33 T N 0.771 115.354 114.554 0.050 0.000 2.821 33 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 33 T C 1.941 176.672 174.700 0.051 0.000 1.046 33 T CA 1.661 63.780 62.100 0.031 0.000 1.139 33 T CB -0.343 68.519 68.868 -0.010 0.000 0.871 33 T HN 0.290 nan 8.240 nan 0.000 0.454 34 T N 1.935 116.540 114.554 0.085 0.000 2.708 34 T HA -0.068 4.281 4.350 -0.000 0.000 0.266 34 T C 1.546 176.341 174.700 0.158 0.000 1.037 34 T CA 1.085 63.248 62.100 0.105 0.000 1.146 34 T CB -0.526 68.448 68.868 0.177 0.000 0.865 34 T HN 0.403 nan 8.240 nan 0.000 0.435 35 F N 2.072 122.048 119.950 0.044 0.000 2.134 35 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 35 F C 2.203 178.014 175.800 0.019 0.000 1.097 35 F CA 0.768 58.790 58.000 0.036 0.000 1.264 35 F CB -0.657 38.351 39.000 0.013 0.000 1.001 35 F HN -0.088 nan 8.300 nan 0.000 0.479 36 V N 1.159 121.075 119.914 0.003 0.000 2.332 36 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 36 V C 2.219 178.216 176.094 -0.161 0.000 1.055 36 V CA 2.244 64.472 62.300 -0.121 0.000 1.038 36 V CB -0.912 30.902 31.823 -0.015 0.000 0.651 36 V HN 0.401 nan 8.190 nan 0.000 0.450 37 N N 0.012 118.658 118.700 -0.090 0.000 2.244 37 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 37 N C 1.750 177.209 175.510 -0.086 0.000 1.016 37 N CA 1.212 54.215 53.050 -0.079 0.000 0.866 37 N CB -0.298 38.157 38.487 -0.054 0.000 0.980 37 N HN 0.381 nan 8.380 nan 0.000 0.430 38 V N 1.912 121.769 119.914 -0.095 0.000 2.307 38 V HA -0.135 3.984 4.120 -0.000 0.000 0.245 38 V C 2.288 178.280 176.094 -0.170 0.000 1.045 38 V CA 0.960 63.210 62.300 -0.083 0.000 1.024 38 V CB -0.269 31.543 31.823 -0.018 0.000 0.651 38 V HN 0.192 nan 8.190 nan 0.000 0.449 39 I N 0.706 121.073 120.570 -0.339 0.000 2.286 39 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 39 I C 2.580 178.593 176.117 -0.173 0.000 1.115 39 I CA 2.006 63.117 61.300 -0.315 0.000 1.392 39 I CB -1.466 36.228 38.000 -0.511 0.000 1.065 39 I HN 0.332 nan 8.210 nan 0.000 0.418 40 A N 0.175 122.905 122.820 -0.151 0.000 1.970 40 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 40 A C 2.300 179.841 177.584 -0.072 0.000 1.170 40 A CA 1.750 53.728 52.037 -0.099 0.000 0.645 40 A CB -0.211 18.733 19.000 -0.093 0.000 0.816 40 A HN 0.525 nan 8.150 nan 0.000 0.447 41 S N -4.403 111.257 115.700 -0.067 0.000 2.648 41 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 41 S C 1.372 175.954 174.600 -0.031 0.000 1.080 41 S CA 1.178 59.352 58.200 -0.044 0.000 1.159 41 S CB 0.096 63.272 63.200 -0.040 0.000 1.091 41 S HN 1.925 nan 8.310 nan 0.000 0.605 42 G N 1.781 110.561 108.800 -0.033 0.000 2.179 42 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 42 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 42 G C -0.061 174.851 174.900 0.019 0.000 0.977 42 G CA 0.480 45.573 45.100 -0.012 0.000 0.641 42 G HN 0.944 nan 8.290 nan 0.000 0.533 43 Q N 0.293 120.105 119.800 0.021 0.000 2.257 43 Q HA 0.601 4.941 4.340 -0.000 0.000 0.255 43 Q C -0.965 175.093 176.000 0.098 0.000 0.920 43 Q CA -1.025 54.809 55.803 0.051 0.000 0.927 43 Q CB 1.287 30.033 28.738 0.012 0.000 1.229 43 Q HN 0.461 nan 8.270 nan 0.000 0.433 44 F N 4.137 124.079 119.950 -0.014 0.000 2.404 44 F HA 0.386 4.913 4.527 -0.000 0.000 0.345 44 F C -0.965 174.834 175.800 -0.001 0.000 1.110 44 F CA -0.624 57.374 58.000 -0.004 0.000 1.130 44 F CB 0.826 39.828 39.000 0.004 0.000 1.129 44 F HN 0.599 nan 8.300 nan 0.000 0.500 45 N N 4.890 123.066 118.700 -0.873 0.000 2.444 45 N HA 0.156 4.896 4.740 -0.000 0.000 0.262 45 N C 0.331 175.155 175.510 -1.143 0.000 0.974 45 N CA -0.665 51.921 53.050 -0.773 0.000 0.933 45 N CB 1.605 39.876 38.487 -0.360 0.000 1.137 45 N HN 0.798 nan 8.380 nan 0.000 0.498 46 E N 1.307 121.019 120.200 -0.813 0.000 2.208 46 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 46 E C -0.431 176.060 176.600 -0.182 0.000 0.988 46 E CA 0.701 56.869 56.400 -0.387 0.000 0.828 46 E CB 0.260 29.918 29.700 -0.070 0.000 0.763 46 E HN 0.580 nan 8.360 nan 0.000 0.478 47 D N 0.341 120.635 120.400 -0.178 0.000 2.362 47 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 47 D C -0.176 176.084 176.300 -0.066 0.000 1.132 47 D CA 0.334 54.280 54.000 -0.090 0.000 0.907 47 D CB 0.814 41.568 40.800 -0.077 0.000 1.195 47 D HN 0.074 nan 8.370 nan 0.000 0.429 48 M N 1.702 121.296 119.600 -0.010 0.000 2.084 48 M HA 0.274 4.754 4.480 -0.000 0.000 0.351 48 M C -0.034 176.272 176.300 0.010 0.000 1.240 48 M CA -0.483 54.835 55.300 0.030 0.000 1.083 48 M CB 0.617 33.280 32.600 0.105 0.000 1.593 48 M HN 0.133 nan 8.290 nan 0.000 0.463 49 I N 5.582 126.146 120.570 -0.009 0.000 2.648 49 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 49 I C -1.665 174.448 176.117 -0.007 0.000 1.153 49 I CA -1.510 59.777 61.300 -0.020 0.000 1.426 49 I CB 0.198 38.175 38.000 -0.038 0.000 1.381 49 I HN 0.411 nan 8.210 nan 0.000 0.571 50 P HA 0.055 nan 4.420 nan 0.000 0.267 50 P C -0.663 176.624 177.300 -0.023 0.000 1.200 50 P CA -0.184 62.914 63.100 -0.003 0.000 0.772 50 P CB 0.244 31.940 31.700 -0.007 0.000 0.855 51 T N 1.708 116.256 114.554 -0.009 0.000 2.851 51 T HA 0.384 4.734 4.350 -0.000 0.000 0.298 51 T C 0.238 174.921 174.700 -0.029 0.000 0.977 51 T CA -0.326 61.764 62.100 -0.017 0.000 1.126 51 T CB 0.091 68.972 68.868 0.022 0.000 0.916 51 T HN 0.299 nan 8.240 nan 0.000 0.529 52 V N 0.940 120.763 119.914 -0.152 0.000 2.960 52 V HA 0.863 4.983 4.120 -0.000 0.000 0.315 52 V C 1.248 176.949 176.094 -0.655 0.000 1.087 52 V CA -0.653 61.464 62.300 -0.304 0.000 0.982 52 V CB 1.355 32.982 31.823 -0.327 0.000 1.039 52 V HN 0.756 nan 8.190 nan 0.000 0.437 53 G N 1.719 109.953 108.800 -0.944 0.000 2.446 53 G HA2 0.041 4.001 3.960 -0.000 0.000 0.217 53 G HA3 0.041 4.001 3.960 -0.000 0.000 0.217 53 G C 0.260 174.805 174.900 -0.592 0.000 1.168 53 G CA 1.822 46.134 45.100 -1.312 0.000 0.771 53 G HN 1.252 nan 8.290 nan 0.000 0.551 54 F N -2.372 117.360 119.950 -0.363 0.000 2.668 54 F HA 0.745 5.272 4.527 -0.000 0.000 0.309 54 F C -1.356 174.364 175.800 -0.134 0.000 1.117 54 F CA -2.231 55.610 58.000 -0.265 0.000 0.951 54 F CB 1.487 40.367 39.000 -0.199 0.000 1.323 54 F HN -0.045 nan 8.300 nan 0.000 0.451 55 N N 1.915 120.700 118.700 0.143 0.000 2.537 55 N HA 0.330 5.070 4.740 -0.000 0.000 0.281 55 N C -2.058 173.418 175.510 -0.056 0.000 1.097 55 N CA -0.416 52.662 53.050 0.045 0.000 0.964 55 N CB 1.866 40.301 38.487 -0.087 0.000 1.588 55 N HN 0.934 nan 8.380 nan 0.000 0.511 56 M N 3.240 122.717 119.600 -0.206 0.000 2.238 56 M HA 0.499 4.979 4.480 -0.000 0.000 0.350 56 M C -0.895 175.179 176.300 -0.378 0.000 1.138 56 M CA -0.346 54.566 55.300 -0.648 0.000 1.040 56 M CB 0.724 32.672 32.600 -1.085 0.000 1.639 56 M HN 0.509 nan 8.290 nan 0.000 0.451 57 R N 3.443 123.735 120.500 -0.347 0.000 2.744 57 R HA 0.497 4.836 4.340 -0.000 0.000 0.279 57 R C -1.240 174.942 176.300 -0.196 0.000 0.977 57 R CA -0.934 55.039 56.100 -0.212 0.000 0.906 57 R CB 2.742 32.954 30.300 -0.146 0.000 1.197 57 R HN 0.613 nan 8.270 nan 0.000 0.463 58 K N 2.543 122.861 120.400 -0.137 0.000 2.235 58 K HA 0.477 4.796 4.320 -0.000 0.000 0.266 58 K C -0.594 175.963 176.600 -0.072 0.000 0.980 58 K CA -0.289 55.940 56.287 -0.098 0.000 0.849 58 K CB 1.369 33.823 32.500 -0.077 0.000 1.098 58 K HN 0.369 nan 8.250 nan 0.000 0.445 59 I N 2.392 122.927 120.570 -0.058 0.000 2.418 59 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 59 I C -0.445 175.653 176.117 -0.031 0.000 1.008 59 I CA -0.640 60.630 61.300 -0.050 0.000 1.104 59 I CB 2.205 40.170 38.000 -0.057 0.000 1.264 59 I HN 0.480 nan 8.210 nan 0.000 0.438 60 T N 5.814 120.351 114.554 -0.028 0.000 2.767 60 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 60 T C -0.129 174.562 174.700 -0.015 0.000 0.973 60 T CA -0.811 61.279 62.100 -0.017 0.000 0.996 60 T CB 0.918 69.776 68.868 -0.016 0.000 0.927 60 T HN 0.272 nan 8.240 nan 0.000 0.456 61 K N 3.245 123.641 120.400 -0.006 0.000 2.478 61 K HA 0.485 4.805 4.320 -0.000 0.000 0.236 61 K C 1.068 177.668 176.600 0.000 0.000 1.021 61 K CA -0.250 56.035 56.287 -0.003 0.000 1.010 61 K CB 0.966 33.468 32.500 0.005 0.000 1.331 61 K HN 0.950 nan 8.250 nan 0.000 0.470 62 G N 3.841 112.639 108.800 -0.003 0.000 2.596 62 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.304 62 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.304 62 G C 0.704 175.603 174.900 -0.001 0.000 1.189 62 G CA 0.539 45.638 45.100 -0.002 0.000 0.986 62 G HN 0.617 nan 8.290 nan 0.000 0.548 63 N N 0.809 119.509 118.700 0.000 0.000 2.521 63 N HA 0.092 4.832 4.740 -0.000 0.000 0.188 63 N C 0.603 176.114 175.510 0.003 0.000 1.146 63 N CA 1.354 54.405 53.050 0.000 0.000 0.893 63 N CB 0.212 38.699 38.487 -0.001 0.000 0.975 63 N HN 0.635 nan 8.380 nan 0.000 0.451 64 V N 1.324 121.242 119.914 0.005 0.000 2.370 64 V HA 0.256 4.375 4.120 -0.000 0.000 0.283 64 V C -0.075 176.025 176.094 0.010 0.000 1.023 64 V CA -0.574 61.733 62.300 0.011 0.000 0.857 64 V CB 1.432 33.265 31.823 0.017 0.000 0.985 64 V HN 0.053 nan 8.190 nan 0.000 0.443 65 T N 6.687 121.247 114.554 0.011 0.000 2.767 65 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 65 T C -0.168 174.542 174.700 0.016 0.000 0.973 65 T CA -0.071 62.033 62.100 0.007 0.000 0.996 65 T CB 0.690 69.560 68.868 0.003 0.000 0.927 65 T HN 0.393 nan 8.240 nan 0.000 0.456 66 I N 3.328 123.904 120.570 0.010 0.000 2.330 66 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 66 I C 0.345 176.459 176.117 -0.006 0.000 1.001 66 I CA -0.752 60.562 61.300 0.023 0.000 1.193 66 I CB 1.367 39.386 38.000 0.032 0.000 1.345 66 I HN 0.343 nan 8.210 nan 0.000 0.461 67 K N 7.769 128.173 120.400 0.007 0.000 2.263 67 K HA 0.449 4.769 4.320 -0.000 0.000 0.282 67 K C -1.219 175.337 176.600 -0.074 0.000 1.089 67 K CA -0.440 55.810 56.287 -0.061 0.000 0.907 67 K CB 0.789 33.295 32.500 0.011 0.000 1.148 67 K HN 0.579 nan 8.250 nan 0.000 0.470 68 L N 5.857 126.974 121.223 -0.177 0.000 2.287 68 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 68 L C -1.401 175.323 176.870 -0.244 0.000 1.022 68 L CA -0.740 54.044 54.840 -0.094 0.000 0.814 68 L CB 0.634 42.672 42.059 -0.035 0.000 1.217 68 L HN 0.686 nan 8.230 nan 0.000 0.420 69 W N 4.351 125.659 121.300 0.015 0.000 2.308 69 W HA 0.251 4.911 4.660 -0.000 0.000 0.311 69 W C -0.148 176.327 176.519 -0.073 0.000 1.088 69 W CA -0.436 56.895 57.345 -0.022 0.000 1.309 69 W CB 0.919 30.378 29.460 -0.002 0.000 1.229 69 W HN 0.390 nan 8.180 nan 0.000 0.427 70 D N 4.187 124.625 120.400 0.063 0.000 2.396 70 D HA 0.199 4.839 4.640 -0.000 0.000 0.225 70 D C -0.708 175.552 176.300 -0.067 0.000 1.121 70 D CA -0.231 53.763 54.000 -0.011 0.000 0.853 70 D CB 0.527 41.309 40.800 -0.031 0.000 1.043 70 D HN 0.033 nan 8.370 nan 0.000 0.500 71 I N 2.883 123.380 120.570 -0.121 0.000 2.359 71 I HA 0.357 4.527 4.170 -0.000 0.000 0.294 71 I C 1.444 177.507 176.117 -0.089 0.000 0.987 71 I CA -0.975 60.219 61.300 -0.176 0.000 1.225 71 I CB 0.898 38.765 38.000 -0.222 0.000 1.366 71 I HN 0.394 nan 8.210 nan 0.000 0.466 72 G N 3.592 112.301 108.800 -0.151 0.000 2.391 72 G HA2 0.265 4.225 3.960 -0.000 0.000 0.234 72 G HA3 0.265 4.225 3.960 -0.000 0.000 0.234 72 G C 0.820 175.977 174.900 0.429 0.000 1.284 72 G CA 0.064 45.152 45.100 -0.020 0.000 0.873 72 G HN 0.925 nan 8.290 nan 0.000 0.549 73 G N 0.831 109.854 108.800 0.371 0.000 3.044 73 G HA2 0.129 4.089 3.960 -0.000 0.000 0.223 73 G HA3 0.129 4.089 3.960 -0.000 0.000 0.223 73 G C 0.701 175.774 174.900 0.288 0.000 1.123 73 G CA -0.247 45.127 45.100 0.458 0.000 0.765 73 G HN 0.654 nan 8.290 nan 0.000 0.546 74 Q N 0.593 120.534 119.800 0.235 0.000 2.386 74 Q HA 0.069 4.409 4.340 -0.000 0.000 0.282 74 Q C -1.476 174.485 176.000 -0.065 0.000 1.050 74 Q CA -1.147 54.676 55.803 0.033 0.000 0.918 74 Q CB 1.054 29.756 28.738 -0.060 0.000 1.266 74 Q HN 0.001 nan 8.270 nan 0.000 0.423 75 P HA -0.290 nan 4.420 nan 0.000 0.218 75 P C 0.787 177.952 177.300 -0.225 0.000 1.152 75 P CA 1.738 64.740 63.100 -0.164 0.000 0.857 75 P CB 0.018 31.643 31.700 -0.126 0.000 0.787 76 R N -1.619 118.682 120.500 -0.332 0.000 2.193 76 R HA -0.066 4.273 4.340 -0.000 0.000 0.229 76 R C 1.312 177.383 176.300 -0.382 0.000 1.110 76 R CA 1.451 57.301 56.100 -0.417 0.000 0.988 76 R CB -1.220 28.738 30.300 -0.570 0.000 0.871 76 R HN 0.160 nan 8.270 nan 0.000 0.458 77 F N 0.978 120.915 119.950 -0.022 0.000 2.754 77 F HA 0.331 4.858 4.527 -0.000 0.000 0.297 77 F C 2.030 177.772 175.800 -0.096 0.000 1.122 77 F CA -0.311 57.712 58.000 0.039 0.000 1.400 77 F CB -0.039 39.048 39.000 0.145 0.000 1.117 77 F HN -0.131 nan 8.300 nan 0.000 0.587 78 R N 0.104 120.450 120.500 -0.258 0.000 2.148 78 R HA -0.101 4.239 4.340 -0.000 0.000 0.227 78 R C 2.350 178.359 176.300 -0.485 0.000 1.103 78 R CA 1.401 56.948 56.100 -0.922 0.000 0.983 78 R CB -0.568 29.133 30.300 -0.998 0.000 0.874 78 R HN 0.321 nan 8.270 nan 0.000 0.451 79 S N 0.265 115.855 115.700 -0.184 0.000 2.442 79 S HA -0.069 4.401 4.470 -0.000 0.000 0.236 79 S C 1.832 176.459 174.600 0.046 0.000 1.007 79 S CA 0.846 59.008 58.200 -0.063 0.000 0.965 79 S CB 0.038 63.216 63.200 -0.037 0.000 0.773 79 S HN 0.134 nan 8.310 nan 0.000 0.504 80 M N -0.498 119.192 119.600 0.150 0.000 2.541 80 M HA 0.184 4.664 4.480 -0.000 0.000 0.252 80 M C 1.090 177.648 176.300 0.429 0.000 1.125 80 M CA 0.067 55.521 55.300 0.257 0.000 1.091 80 M CB -1.084 31.758 32.600 0.402 0.000 1.420 80 M HN 0.397 nan 8.290 nan 0.000 0.486 81 W N 1.767 123.194 121.300 0.211 0.000 2.321 81 W HA -0.213 4.447 4.660 -0.000 0.000 0.306 81 W C 2.329 178.928 176.519 0.135 0.000 1.217 81 W CA 1.442 58.911 57.345 0.207 0.000 1.257 81 W CB -1.218 28.338 29.460 0.159 0.000 1.145 81 W HN 0.403 nan 8.180 nan 0.000 0.509 82 E N 0.153 120.540 120.200 0.312 0.000 2.038 82 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 82 E C 2.239 178.865 176.600 0.043 0.000 1.000 82 E CA 1.724 58.213 56.400 0.148 0.000 0.803 82 E CB -0.181 29.573 29.700 0.089 0.000 0.750 82 E HN 0.236 nan 8.360 nan 0.000 0.448 83 R N -0.797 119.683 120.500 -0.034 0.000 2.105 83 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 83 R C 2.286 178.389 176.300 -0.328 0.000 1.135 83 R CA 1.768 57.738 56.100 -0.218 0.000 0.967 83 R CB -0.365 29.725 30.300 -0.351 0.000 0.861 83 R HN 0.329 nan 8.270 nan 0.000 0.442 84 Y N -0.796 119.437 120.300 -0.111 0.000 2.373 84 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 84 Y C 2.328 178.098 175.900 -0.216 0.000 1.129 84 Y CA 0.477 58.424 58.100 -0.256 0.000 1.226 84 Y CB -0.132 38.228 38.460 -0.166 0.000 1.000 84 Y HN 0.096 nan 8.280 nan 0.000 0.549 85 C N -0.348 118.974 119.300 0.037 0.000 2.514 85 C HA 0.058 4.518 4.460 -0.000 0.000 0.271 85 C C 1.192 176.173 174.990 -0.014 0.000 1.399 85 C CA -0.290 58.740 59.018 0.022 0.000 1.765 85 C CB -1.163 26.610 27.740 0.054 0.000 1.893 85 C HN 0.231 nan 8.230 nan 0.000 0.531 86 R N 0.795 121.263 120.500 -0.054 0.000 2.522 86 R HA 0.324 4.664 4.340 -0.000 0.000 0.284 86 R C 1.387 177.656 176.300 -0.052 0.000 1.032 86 R CA 1.132 57.199 56.100 -0.055 0.000 1.049 86 R CB -0.092 30.159 30.300 -0.082 0.000 0.956 86 R HN 0.569 nan 8.270 nan 0.000 0.422 87 G N 1.342 110.129 108.800 -0.021 0.000 2.184 87 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 87 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 87 G C 0.305 175.216 174.900 0.019 0.000 0.975 87 G CA 0.328 45.425 45.100 -0.006 0.000 0.642 87 G HN 0.603 nan 8.290 nan 0.000 0.536 88 V N -1.646 118.285 119.914 0.029 0.000 3.083 88 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 88 V C 1.451 177.587 176.094 0.070 0.000 1.077 88 V CA 0.916 63.256 62.300 0.066 0.000 1.073 88 V CB 1.293 33.168 31.823 0.087 0.000 1.081 88 V HN 0.335 nan 8.190 nan 0.000 0.474 89 S N 1.917 117.671 115.700 0.090 0.000 2.383 89 S HA 0.382 4.852 4.470 -0.000 0.000 0.227 89 S C 0.736 175.390 174.600 0.090 0.000 1.026 89 S CA 1.112 59.365 58.200 0.088 0.000 0.981 89 S CB -0.242 63.018 63.200 0.099 0.000 0.818 89 S HN 1.656 nan 8.310 nan 0.000 0.472 90 A N 0.103 122.989 122.820 0.110 0.000 2.605 90 A HA 0.687 5.006 4.320 -0.000 0.000 0.294 90 A C -1.537 176.115 177.584 0.113 0.000 1.062 90 A CA -0.760 51.352 52.037 0.125 0.000 0.682 90 A CB 0.786 19.913 19.000 0.212 0.000 1.278 90 A HN 0.191 nan 8.150 nan 0.000 0.410 91 I N 1.413 122.030 120.570 0.078 0.000 2.354 91 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 91 I C -0.605 175.508 176.117 -0.007 0.000 0.989 91 I CA -0.889 60.431 61.300 0.033 0.000 1.188 91 I CB 1.845 39.853 38.000 0.013 0.000 1.342 91 I HN 0.335 nan 8.210 nan 0.000 0.457 92 V N 6.973 126.866 119.914 -0.035 0.000 2.370 92 V HA 0.203 4.323 4.120 -0.000 0.000 0.279 92 V C -0.863 175.145 176.094 -0.143 0.000 1.029 92 V CA -0.639 61.587 62.300 -0.123 0.000 0.870 92 V CB 1.203 32.942 31.823 -0.140 0.000 0.984 92 V HN 0.458 nan 8.190 nan 0.000 0.451 93 Y N 5.890 126.027 120.300 -0.273 0.000 2.402 93 Y HA 0.625 5.175 4.550 -0.000 0.000 0.332 93 Y C -0.018 175.736 175.900 -0.243 0.000 0.960 93 Y CA -0.835 57.112 58.100 -0.254 0.000 1.228 93 Y CB 1.565 39.900 38.460 -0.207 0.000 1.120 93 Y HN 0.693 nan 8.280 nan 0.000 0.491 94 M N 6.220 125.477 119.600 -0.572 0.000 2.180 94 M HA 0.561 5.041 4.480 -0.000 0.000 0.358 94 M C -1.742 174.349 176.300 -0.348 0.000 1.233 94 M CA -0.257 54.800 55.300 -0.405 0.000 1.114 94 M CB 0.554 32.941 32.600 -0.356 0.000 1.594 94 M HN 0.351 nan 8.290 nan 0.000 0.467 95 V N 4.001 123.820 119.914 -0.159 0.000 2.709 95 V HA 0.339 4.459 4.120 -0.000 0.000 0.308 95 V C -0.878 175.204 176.094 -0.020 0.000 1.062 95 V CA -1.049 61.220 62.300 -0.051 0.000 0.901 95 V CB 2.009 33.855 31.823 0.037 0.000 1.003 95 V HN 0.732 nan 8.190 nan 0.000 0.425 96 D N 3.386 123.794 120.400 0.014 0.000 2.374 96 D HA 0.350 4.990 4.640 -0.000 0.000 0.240 96 D C 0.907 177.226 176.300 0.031 0.000 1.229 96 D CA 0.108 54.127 54.000 0.031 0.000 0.895 96 D CB 1.712 42.547 40.800 0.058 0.000 1.046 96 D HN 0.672 nan 8.370 nan 0.000 0.498 97 A N 3.346 126.178 122.820 0.021 0.000 2.209 97 A HA 0.144 4.464 4.320 -0.000 0.000 0.212 97 A C 1.793 179.389 177.584 0.021 0.000 1.158 97 A CA 1.086 53.136 52.037 0.021 0.000 0.742 97 A CB 0.057 19.065 19.000 0.013 0.000 0.790 97 A HN 0.559 nan 8.150 nan 0.000 0.472 98 A N -1.010 121.822 122.820 0.021 0.000 2.220 98 A HA 0.159 4.479 4.320 -0.000 0.000 0.211 98 A C 0.766 178.363 177.584 0.021 0.000 1.176 98 A CA 0.509 52.557 52.037 0.017 0.000 0.834 98 A CB 0.037 19.046 19.000 0.014 0.000 0.868 98 A HN 0.283 nan 8.150 nan 0.000 0.488 99 D N 0.428 120.845 120.400 0.029 0.000 2.524 99 D HA 0.186 4.826 4.640 -0.000 0.000 0.222 99 D C 0.760 177.081 176.300 0.036 0.000 1.142 99 D CA -0.259 53.761 54.000 0.032 0.000 0.973 99 D CB 0.504 41.331 40.800 0.044 0.000 1.025 99 D HN 0.140 nan 8.370 nan 0.000 0.519 100 Q N 1.849 121.665 119.800 0.028 0.000 2.170 100 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 100 Q C 1.254 177.274 176.000 0.032 0.000 0.976 100 Q CA 1.076 56.896 55.803 0.028 0.000 0.858 100 Q CB 0.115 28.865 28.738 0.020 0.000 0.907 100 Q HN 0.661 nan 8.270 nan 0.000 0.433 101 E N 0.666 120.885 120.200 0.031 0.000 2.150 101 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 101 E C 1.474 178.100 176.600 0.043 0.000 0.985 101 E CA 0.700 57.120 56.400 0.032 0.000 0.814 101 E CB 0.082 29.798 29.700 0.028 0.000 0.752 101 E HN 0.290 nan 8.360 nan 0.000 0.466 102 K N 0.274 120.707 120.400 0.055 0.000 2.404 102 K HA 0.082 4.402 4.320 -0.000 0.000 0.194 102 K C 1.664 178.313 176.600 0.082 0.000 1.023 102 K CA -0.086 56.244 56.287 0.073 0.000 1.094 102 K CB 0.403 32.956 32.500 0.089 0.000 0.841 102 K HN 0.066 nan 8.250 nan 0.000 0.523 103 I N 1.564 122.176 120.570 0.070 0.000 2.208 103 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 103 I C 2.378 178.545 176.117 0.083 0.000 1.097 103 I CA 1.641 62.988 61.300 0.078 0.000 1.363 103 I CB -0.722 37.314 38.000 0.059 0.000 1.051 103 I HN 0.248 nan 8.210 nan 0.000 0.413 104 E N 1.487 121.724 120.200 0.062 0.000 2.051 104 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 104 E C 2.217 178.859 176.600 0.071 0.000 0.991 104 E CA 1.841 58.273 56.400 0.053 0.000 0.799 104 E CB -0.190 29.529 29.700 0.032 0.000 0.748 104 E HN 0.380 nan 8.360 nan 0.000 0.449 105 A N -0.003 122.864 122.820 0.078 0.000 1.902 105 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 105 A C 2.463 180.139 177.584 0.153 0.000 1.181 105 A CA 2.009 54.101 52.037 0.092 0.000 0.623 105 A CB -1.158 17.890 19.000 0.081 0.000 0.818 105 A HN 0.345 nan 8.150 nan 0.000 0.443 106 S N -0.461 115.349 115.700 0.183 0.000 2.359 106 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 106 S C 2.149 176.926 174.600 0.296 0.000 1.035 106 S CA 2.071 60.449 58.200 0.297 0.000 1.018 106 S CB -0.357 63.000 63.200 0.262 0.000 0.876 106 S HN 0.619 nan 8.310 nan 0.000 0.448 107 K N 0.658 121.172 120.400 0.190 0.000 2.020 107 K HA -0.179 4.140 4.320 -0.000 0.000 0.212 107 K C 1.906 178.624 176.600 0.197 0.000 1.050 107 K CA 1.912 58.302 56.287 0.171 0.000 0.929 107 K CB -0.360 32.209 32.500 0.116 0.000 0.714 107 K HN 0.325 nan 8.250 nan 0.000 0.443 108 N N 0.972 119.751 118.700 0.132 0.000 2.104 108 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 108 N C 1.612 177.200 175.510 0.131 0.000 1.024 108 N CA 1.243 54.353 53.050 0.101 0.000 0.853 108 N CB -0.252 38.268 38.487 0.055 0.000 1.008 108 N HN 0.312 nan 8.380 nan 0.000 0.424 109 E N 0.603 120.906 120.200 0.171 0.000 2.106 109 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 109 E C 2.028 178.777 176.600 0.248 0.000 0.984 109 E CA 0.298 56.833 56.400 0.226 0.000 0.806 109 E CB -0.354 29.548 29.700 0.336 0.000 0.750 109 E HN 0.230 nan 8.360 nan 0.000 0.458 110 L N 1.258 122.510 121.223 0.048 0.000 1.994 110 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 110 L C 2.259 179.017 176.870 -0.187 0.000 1.071 110 L CA 1.913 56.529 54.840 -0.374 0.000 0.745 110 L CB -0.756 40.813 42.059 -0.816 0.000 0.892 110 L HN 0.155 nan 8.230 nan 0.000 0.431 111 H N -0.953 118.060 119.070 -0.095 0.000 2.387 111 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 111 H C 2.076 177.395 175.328 -0.016 0.000 1.090 111 H CA 1.587 57.601 56.048 -0.055 0.000 1.332 111 H CB -0.156 29.581 29.762 -0.041 0.000 1.386 111 H HN 0.455 nan 8.280 nan 0.000 0.516 112 N N 0.982 119.757 118.700 0.125 0.000 2.069 112 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 112 N C 2.008 177.567 175.510 0.081 0.000 1.031 112 N CA 0.904 54.004 53.050 0.083 0.000 0.852 112 N CB -0.299 38.226 38.487 0.064 0.000 1.018 112 N HN 0.126 nan 8.380 nan 0.000 0.423 113 L N 0.575 121.869 121.223 0.118 0.000 2.012 113 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 113 L C 1.708 178.619 176.870 0.069 0.000 1.073 113 L CA 1.603 56.533 54.840 0.150 0.000 0.748 113 L CB -0.555 41.660 42.059 0.260 0.000 0.891 113 L HN 0.328 nan 8.230 nan 0.000 0.431 114 L N -0.810 120.418 121.223 0.008 0.000 2.610 114 L HA -0.060 4.280 4.340 -0.000 0.000 0.232 114 L C 1.471 178.344 176.870 0.004 0.000 1.149 114 L CA 0.146 54.974 54.840 -0.020 0.000 0.872 114 L CB -0.729 41.273 42.059 -0.095 0.000 0.992 114 L HN 0.228 nan 8.230 nan 0.000 0.447 115 D N 0.250 120.666 120.400 0.025 0.000 2.312 115 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 115 D C 0.703 177.016 176.300 0.023 0.000 0.964 115 D CA 0.795 54.812 54.000 0.027 0.000 0.877 115 D CB 0.184 41.004 40.800 0.033 0.000 0.924 115 D HN 0.134 nan 8.370 nan 0.000 0.515 116 K N 1.920 122.336 120.400 0.027 0.000 2.312 116 K HA 0.109 4.429 4.320 -0.000 0.000 0.287 116 K C -1.606 175.004 176.600 0.016 0.000 1.062 116 K CA -1.440 54.861 56.287 0.024 0.000 0.934 116 K CB 1.406 33.928 32.500 0.037 0.000 1.027 116 K HN 0.007 nan 8.250 nan 0.000 0.478 117 P HA -0.148 nan 4.420 nan 0.000 0.219 117 P C 0.737 178.039 177.300 0.004 0.000 1.150 117 P CA 1.162 64.266 63.100 0.006 0.000 0.814 117 P CB 0.395 32.097 31.700 0.004 0.000 0.787 118 Q N -0.412 119.389 119.800 0.002 0.000 2.364 118 Q HA -0.015 4.325 4.340 -0.000 0.000 0.209 118 Q C 1.873 177.874 176.000 0.002 0.000 0.977 118 Q CA 0.800 56.602 55.803 -0.002 0.000 0.885 118 Q CB -0.308 28.424 28.738 -0.010 0.000 0.941 118 Q HN 0.401 nan 8.270 nan 0.000 0.464 119 L N 0.733 121.961 121.223 0.009 0.000 2.611 119 L HA 0.090 4.430 4.340 -0.000 0.000 0.229 119 L C 1.012 177.888 176.870 0.010 0.000 1.137 119 L CA -0.195 54.652 54.840 0.012 0.000 0.901 119 L CB -0.199 41.872 42.059 0.021 0.000 1.098 119 L HN 0.220 nan 8.230 nan 0.000 0.456 120 Q N 1.275 121.080 119.800 0.008 0.000 2.269 120 Q HA 0.057 4.397 4.340 -0.000 0.000 0.300 120 Q C 1.193 177.199 176.000 0.011 0.000 1.070 120 Q CA 1.117 56.924 55.803 0.008 0.000 0.957 120 Q CB 0.513 29.255 28.738 0.006 0.000 1.131 120 Q HN 0.426 nan 8.270 nan 0.000 0.377 121 G N 3.956 112.763 108.800 0.012 0.000 2.205 121 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 121 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 121 G C 0.210 175.126 174.900 0.027 0.000 0.980 121 G CA 0.175 45.287 45.100 0.019 0.000 0.632 121 G HN 0.677 nan 8.290 nan 0.000 0.533 122 I N 3.017 123.602 120.570 0.025 0.000 2.533 122 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 122 I C -1.668 174.475 176.117 0.042 0.000 1.109 122 I CA -1.851 59.470 61.300 0.035 0.000 1.412 122 I CB 0.820 38.838 38.000 0.031 0.000 1.396 122 I HN -0.085 nan 8.210 nan 0.000 0.543 123 P HA 0.059 nan 4.420 nan 0.000 0.266 123 P C -0.780 176.592 177.300 0.120 0.000 1.195 123 P CA 0.018 63.175 63.100 0.096 0.000 0.768 123 P CB 0.624 32.323 31.700 -0.001 0.000 0.838 124 V N 4.347 124.309 119.914 0.079 0.000 2.540 124 V HA 0.357 4.477 4.120 -0.000 0.000 0.302 124 V C -0.312 175.623 176.094 -0.265 0.000 1.035 124 V CA -0.635 61.631 62.300 -0.056 0.000 0.873 124 V CB 1.833 33.595 31.823 -0.102 0.000 0.992 124 V HN 0.325 nan 8.190 nan 0.000 0.428 125 L N 6.524 127.478 121.223 -0.449 0.000 2.316 125 L HA 0.642 4.982 4.340 -0.000 0.000 0.280 125 L C -0.498 176.098 176.870 -0.456 0.000 1.006 125 L CA -0.024 54.330 54.840 -0.810 0.000 0.836 125 L CB 1.623 42.940 42.059 -1.236 0.000 1.221 125 L HN 0.441 nan 8.230 nan 0.000 0.418 126 V N 6.682 126.364 119.914 -0.386 0.000 2.432 126 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 126 V C 0.106 176.067 176.094 -0.221 0.000 1.043 126 V CA -0.394 61.787 62.300 -0.198 0.000 0.925 126 V CB 1.268 33.013 31.823 -0.129 0.000 0.985 126 V HN 0.569 nan 8.190 nan 0.000 0.466 127 L N 4.629 125.743 121.223 -0.180 0.000 2.298 127 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 127 L C 0.866 177.678 176.870 -0.097 0.000 1.013 127 L CA -0.403 54.338 54.840 -0.165 0.000 0.824 127 L CB 1.600 43.493 42.059 -0.276 0.000 1.221 127 L HN 0.755 nan 8.230 nan 0.000 0.418 128 G N 1.952 110.725 108.800 -0.045 0.000 2.915 128 G HA2 0.074 4.034 3.960 -0.000 0.000 0.298 128 G HA3 0.074 4.034 3.960 -0.000 0.000 0.298 128 G C -0.029 174.862 174.900 -0.014 0.000 0.837 128 G CA -0.290 44.800 45.100 -0.016 0.000 1.752 128 G HN 0.557 nan 8.290 nan 0.000 0.526 129 N N 1.245 119.929 118.700 -0.027 0.000 2.354 129 N HA 0.146 4.886 4.740 -0.000 0.000 0.246 129 N C 0.843 176.355 175.510 0.004 0.000 1.285 129 N CA -0.136 52.907 53.050 -0.011 0.000 0.925 129 N CB 0.306 38.784 38.487 -0.015 0.000 1.174 129 N HN 0.502 nan 8.380 nan 0.000 0.478 130 K N -0.578 119.825 120.400 0.005 0.000 3.251 130 K HA -0.235 4.085 4.320 -0.000 0.000 0.282 130 K C 0.758 177.351 176.600 -0.011 0.000 1.201 130 K CA 0.514 56.800 56.287 -0.002 0.000 0.827 130 K CB -1.220 31.291 32.500 0.018 0.000 1.286 130 K HN 0.591 nan 8.250 nan 0.000 0.503 131 R N 2.083 122.574 120.500 -0.015 0.000 2.170 131 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 131 R C 1.698 177.984 176.300 -0.024 0.000 1.145 131 R CA 2.337 58.428 56.100 -0.015 0.000 0.984 131 R CB -0.088 30.203 30.300 -0.014 0.000 0.869 131 R HN 0.507 nan 8.270 nan 0.000 0.455 132 D N 0.093 120.469 120.400 -0.041 0.000 2.264 132 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 132 D C 0.596 176.877 176.300 -0.032 0.000 0.966 132 D CA 0.483 54.455 54.000 -0.048 0.000 0.864 132 D CB -0.099 40.652 40.800 -0.082 0.000 0.933 132 D HN 0.268 nan 8.370 nan 0.000 0.499 133 L N 1.209 122.419 121.223 -0.022 0.000 2.395 133 L HA 0.288 4.628 4.340 -0.000 0.000 0.269 133 L C -2.107 174.759 176.870 -0.007 0.000 1.133 133 L CA -1.997 52.837 54.840 -0.011 0.000 0.812 133 L CB 0.597 42.654 42.059 -0.002 0.000 1.125 133 L HN -0.279 nan 8.230 nan 0.000 0.452 134 P HA 0.072 nan 4.420 nan 0.000 0.265 134 P C 0.684 177.985 177.300 0.000 0.000 1.193 134 P CA 0.543 63.641 63.100 -0.003 0.000 0.765 134 P CB 0.762 32.461 31.700 -0.002 0.000 0.823 135 G N 1.878 110.679 108.800 0.001 0.000 2.179 135 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 135 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 135 G C 0.485 175.389 174.900 0.006 0.000 0.977 135 G CA -0.012 45.090 45.100 0.004 0.000 0.641 135 G HN 0.865 nan 8.290 nan 0.000 0.533 136 A N 0.801 123.624 122.820 0.004 0.000 2.566 136 A HA 0.483 4.803 4.320 -0.000 0.000 0.245 136 A C 0.991 178.580 177.584 0.008 0.000 1.056 136 A CA 0.370 52.410 52.037 0.006 0.000 0.757 136 A CB 0.053 19.054 19.000 0.002 0.000 0.979 136 A HN 0.984 nan 8.150 nan 0.000 0.508 137 L N 2.838 124.068 121.223 0.012 0.000 2.456 137 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 137 L C 0.704 177.582 176.870 0.013 0.000 1.189 137 L CA -0.511 54.337 54.840 0.014 0.000 0.846 137 L CB 0.258 42.328 42.059 0.018 0.000 1.111 137 L HN 0.929 nan 8.230 nan 0.000 0.475 138 D N 1.222 121.631 120.400 0.014 0.000 2.478 138 D HA 0.069 4.709 4.640 -0.000 0.000 0.269 138 D C 0.721 177.033 176.300 0.021 0.000 1.232 138 D CA -0.498 53.513 54.000 0.017 0.000 1.059 138 D CB 0.562 41.372 40.800 0.016 0.000 1.104 138 D HN 0.430 nan 8.370 nan 0.000 0.566 139 E N -0.306 119.911 120.200 0.029 0.000 2.049 139 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 139 E C 1.896 178.506 176.600 0.017 0.000 1.007 139 E CA 1.714 58.131 56.400 0.028 0.000 0.809 139 E CB -0.140 29.590 29.700 0.051 0.000 0.749 139 E HN 0.425 nan 8.360 nan 0.000 0.450 140 K N 0.510 120.922 120.400 0.020 0.000 2.032 140 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 140 K C 2.200 178.809 176.600 0.014 0.000 1.048 140 K CA 1.563 57.859 56.287 0.016 0.000 0.927 140 K CB -0.153 32.357 32.500 0.017 0.000 0.712 140 K HN 0.181 nan 8.250 nan 0.000 0.441 141 E N 0.646 120.855 120.200 0.015 0.000 2.077 141 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 141 E C 1.999 178.609 176.600 0.017 0.000 0.989 141 E CA 0.886 57.294 56.400 0.015 0.000 0.800 141 E CB -0.046 29.663 29.700 0.014 0.000 0.746 141 E HN 0.086 nan 8.360 nan 0.000 0.452 142 L N 0.888 122.120 121.223 0.016 0.000 2.056 142 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 142 L C 2.063 178.942 176.870 0.016 0.000 1.078 142 L CA 1.361 56.212 54.840 0.018 0.000 0.749 142 L CB -0.196 41.871 42.059 0.014 0.000 0.901 142 L HN 0.117 nan 8.230 nan 0.000 0.433 143 I N -0.499 120.075 120.570 0.007 0.000 2.208 143 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 143 I C 2.516 178.643 176.117 0.017 0.000 1.097 143 I CA 1.795 63.097 61.300 0.004 0.000 1.363 143 I CB -0.257 37.742 38.000 -0.002 0.000 1.051 143 I HN 0.432 nan 8.210 nan 0.000 0.413 144 E N 0.967 121.177 120.200 0.016 0.000 2.028 144 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 144 E C 2.059 178.671 176.600 0.020 0.000 0.984 144 E CA 1.008 57.418 56.400 0.017 0.000 0.800 144 E CB 0.185 29.893 29.700 0.013 0.000 0.758 144 E HN 0.164 nan 8.360 nan 0.000 0.448 145 K N 0.023 120.436 120.400 0.022 0.000 2.211 145 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 145 K C 1.759 178.380 176.600 0.036 0.000 1.050 145 K CA 1.117 57.419 56.287 0.025 0.000 0.945 145 K CB -0.083 32.434 32.500 0.027 0.000 0.732 145 K HN 0.370 nan 8.250 nan 0.000 0.451 146 M N 0.225 119.855 119.600 0.051 0.000 2.428 146 M HA 0.068 4.548 4.480 -0.000 0.000 0.239 146 M C -0.121 176.271 176.300 0.153 0.000 1.121 146 M CA -0.168 55.186 55.300 0.090 0.000 1.019 146 M CB -0.193 32.452 32.600 0.074 0.000 1.485 146 M HN 0.020 nan 8.290 nan 0.000 0.484 147 N N 1.473 120.224 118.700 0.085 0.000 2.716 147 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 147 N C 0.167 175.774 175.510 0.162 0.000 1.033 147 N CA 0.393 53.496 53.050 0.089 0.000 0.727 147 N CB -1.267 37.219 38.487 -0.003 0.000 0.950 147 N HN 0.472 nan 8.380 nan 0.000 0.541 148 L N -1.174 120.098 121.223 0.082 0.000 2.201 148 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 148 L C 1.999 178.878 176.870 0.014 0.000 1.105 148 L CA 1.188 56.036 54.840 0.015 0.000 0.775 148 L CB -0.380 41.656 42.059 -0.039 0.000 0.913 148 L HN 0.226 nan 8.230 nan 0.000 0.440 149 S N 0.350 116.067 115.700 0.028 0.000 2.440 149 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 149 S C 2.091 176.711 174.600 0.033 0.000 1.010 149 S CA 1.115 59.328 58.200 0.022 0.000 0.972 149 S CB -0.177 63.035 63.200 0.019 0.000 0.774 149 S HN 0.521 nan 8.310 nan 0.000 0.501 150 A N 0.799 123.658 122.820 0.066 0.000 2.167 150 A HA 0.166 4.485 4.320 -0.000 0.000 0.214 150 A C 0.670 178.294 177.584 0.068 0.000 1.151 150 A CA 0.362 52.446 52.037 0.078 0.000 0.735 150 A CB -0.178 18.894 19.000 0.120 0.000 0.802 150 A HN 0.335 nan 8.150 nan 0.000 0.467 151 I N 1.290 121.879 120.570 0.031 0.000 2.347 151 I HA 0.053 4.223 4.170 -0.000 0.000 0.294 151 I C 1.217 177.328 176.117 -0.009 0.000 1.090 151 I CA 0.364 61.651 61.300 -0.021 0.000 1.314 151 I CB 0.176 38.113 38.000 -0.106 0.000 1.423 151 I HN 0.648 nan 8.210 nan 0.000 0.503 152 Q N 4.364 124.165 119.800 0.002 0.000 2.214 152 Q HA 0.049 4.389 4.340 -0.000 0.000 0.229 152 Q C 0.537 176.542 176.000 0.008 0.000 0.835 152 Q CA -0.095 55.713 55.803 0.008 0.000 0.953 152 Q CB 0.371 29.117 28.738 0.014 0.000 1.131 152 Q HN 0.676 nan 8.270 nan 0.000 0.501 153 D N 1.596 121.998 120.400 0.004 0.000 2.340 153 D HA -0.015 4.625 4.640 -0.000 0.000 0.220 153 D C 0.476 176.782 176.300 0.011 0.000 1.039 153 D CA -0.003 54.001 54.000 0.007 0.000 0.866 153 D CB 0.383 41.186 40.800 0.005 0.000 0.913 153 D HN 0.388 nan 8.370 nan 0.000 0.523 154 R N -0.510 119.998 120.500 0.012 0.000 2.752 154 R HA 0.326 4.666 4.340 -0.000 0.000 0.271 154 R C -1.159 175.162 176.300 0.036 0.000 1.026 154 R CA -0.930 55.183 56.100 0.023 0.000 0.901 154 R CB 0.942 31.250 30.300 0.014 0.000 1.243 154 R HN -0.128 nan 8.270 nan 0.000 0.463 155 E N 1.917 122.157 120.200 0.066 0.000 2.324 155 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 155 E C -0.996 175.664 176.600 0.100 0.000 1.028 155 E CA -0.352 56.111 56.400 0.105 0.000 0.890 155 E CB 0.789 30.590 29.700 0.168 0.000 1.004 155 E HN 0.467 nan 8.360 nan 0.000 0.431 156 I N 5.014 125.621 120.570 0.062 0.000 2.533 156 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 156 I C -1.485 174.599 176.117 -0.055 0.000 1.056 156 I CA -0.658 60.631 61.300 -0.017 0.000 1.057 156 I CB 1.428 39.385 38.000 -0.073 0.000 1.240 156 I HN 0.718 nan 8.210 nan 0.000 0.423 157 C N 6.865 126.034 119.300 -0.218 0.000 2.802 157 C HA 0.802 5.262 4.460 -0.000 0.000 0.307 157 C C -0.936 173.716 174.990 -0.563 0.000 1.222 157 C CA -0.481 58.304 59.018 -0.388 0.000 1.580 157 C CB 0.976 28.364 27.740 -0.587 0.000 2.119 157 C HN 0.931 nan 8.230 nan 0.000 0.479 158 C N 5.275 124.267 119.300 -0.514 0.000 2.482 158 C HA 0.868 5.328 4.460 -0.000 0.000 0.317 158 C C -1.919 172.881 174.990 -0.318 0.000 1.197 158 C CA -0.264 58.523 59.018 -0.385 0.000 1.432 158 C CB 0.405 28.041 27.740 -0.172 0.000 2.062 158 C HN 0.855 nan 8.230 nan 0.000 0.471 159 Y N 2.517 122.727 120.300 -0.150 0.000 2.477 159 Y HA 0.537 5.086 4.550 -0.000 0.000 0.347 159 Y C 0.372 176.225 175.900 -0.078 0.000 0.981 159 Y CA -0.720 57.320 58.100 -0.099 0.000 1.033 159 Y CB 1.941 40.339 38.460 -0.103 0.000 1.245 159 Y HN 0.650 nan 8.280 nan 0.000 0.455 160 S N 4.554 120.333 115.700 0.131 0.000 2.465 160 S HA 0.743 5.213 4.470 -0.000 0.000 0.279 160 S C -0.516 174.108 174.600 0.039 0.000 1.201 160 S CA -0.398 57.834 58.200 0.054 0.000 1.053 160 S CB -0.684 62.537 63.200 0.034 0.000 0.953 160 S HN 0.585 nan 8.310 nan 0.000 0.488 161 I N 1.564 122.150 120.570 0.026 0.000 3.042 161 I HA 0.790 4.960 4.170 -0.000 0.000 0.310 161 I C -0.652 175.470 176.117 0.008 0.000 1.117 161 I CA -0.874 60.441 61.300 0.024 0.000 1.003 161 I CB 2.224 40.261 38.000 0.061 0.000 1.228 161 I HN 0.510 nan 8.210 nan 0.000 0.443 162 S N 2.007 117.707 115.700 -0.001 0.000 2.707 162 S HA 0.379 4.849 4.470 -0.000 0.000 0.303 162 S C 0.405 174.987 174.600 -0.031 0.000 1.132 162 S CA -0.684 57.496 58.200 -0.034 0.000 1.046 162 S CB 1.143 64.296 63.200 -0.078 0.000 1.004 162 S HN 0.827 nan 8.310 nan 0.000 0.483 163 C N 4.584 123.886 119.300 0.004 0.000 2.435 163 C HA 0.016 4.476 4.460 -0.000 0.000 0.279 163 C C 2.644 177.510 174.990 -0.207 0.000 1.321 163 C CA 0.655 59.702 59.018 0.048 0.000 1.752 163 C CB -0.979 26.904 27.740 0.237 0.000 1.959 163 C HN 0.978 nan 8.230 nan 0.000 0.500 164 K N 0.834 120.874 120.400 -0.601 0.000 2.025 164 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 164 K C 1.519 177.813 176.600 -0.510 0.000 1.049 164 K CA 1.351 56.919 56.287 -1.198 0.000 0.933 164 K CB 0.017 31.778 32.500 -1.233 0.000 0.714 164 K HN 0.376 nan 8.250 nan 0.000 0.438 165 E N 0.064 120.094 120.200 -0.282 0.000 2.498 165 E HA 0.030 4.380 4.350 -0.000 0.000 0.203 165 E C -0.006 176.540 176.600 -0.091 0.000 1.013 165 E CA 0.092 56.400 56.400 -0.153 0.000 0.927 165 E CB 0.889 30.519 29.700 -0.117 0.000 1.012 165 E HN 0.169 nan 8.360 nan 0.000 0.482 166 K N 0.325 120.677 120.400 -0.080 0.000 3.553 166 K HA -0.113 4.207 4.320 -0.000 0.000 0.303 166 K C -0.750 175.837 176.600 -0.022 0.000 1.327 166 K CA 0.929 57.196 56.287 -0.032 0.000 0.983 166 K CB -1.565 30.920 32.500 -0.024 0.000 1.275 166 K HN 0.138 nan 8.250 nan 0.000 0.453 167 D N 1.452 121.832 120.400 -0.033 0.000 2.531 167 D HA 0.037 4.677 4.640 -0.000 0.000 0.239 167 D C 0.551 176.838 176.300 -0.023 0.000 1.144 167 D CA 0.943 54.925 54.000 -0.031 0.000 0.869 167 D CB -0.067 40.713 40.800 -0.034 0.000 1.160 167 D HN 0.365 nan 8.370 nan 0.000 0.484 168 N N 0.635 119.309 118.700 -0.043 0.000 2.753 168 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 168 N C 0.846 176.345 175.510 -0.017 0.000 1.097 168 N CA -0.113 52.890 53.050 -0.078 0.000 0.786 168 N CB -0.349 38.063 38.487 -0.125 0.000 1.137 168 N HN 0.419 nan 8.380 nan 0.000 0.566 169 I N 1.185 121.771 120.570 0.026 0.000 2.315 169 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 169 I C 2.434 178.587 176.117 0.060 0.000 1.117 169 I CA 1.890 63.237 61.300 0.078 0.000 1.404 169 I CB -1.158 36.876 38.000 0.058 0.000 1.071 169 I HN 0.322 nan 8.210 nan 0.000 0.419 170 D N 2.245 122.656 120.400 0.018 0.000 2.103 170 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 170 D C 2.014 178.333 176.300 0.032 0.000 0.997 170 D CA 1.955 55.965 54.000 0.018 0.000 0.833 170 D CB -1.222 39.577 40.800 -0.002 0.000 0.961 170 D HN 0.556 nan 8.370 nan 0.000 0.447 171 I N -1.444 119.109 120.570 -0.029 0.000 2.361 171 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 171 I C 2.002 178.187 176.117 0.113 0.000 1.133 171 I CA 1.471 62.739 61.300 -0.054 0.000 1.413 171 I CB -0.914 36.899 38.000 -0.313 0.000 1.073 171 I HN -0.125 nan 8.210 nan 0.000 0.424 172 T N 1.987 116.628 114.554 0.144 0.000 2.652 172 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 172 T C 1.858 176.783 174.700 0.375 0.000 1.039 172 T CA 2.080 64.394 62.100 0.356 0.000 1.153 172 T CB -0.446 68.629 68.868 0.344 0.000 0.863 172 T HN 0.326 nan 8.240 nan 0.000 0.428 173 L N 1.286 122.662 121.223 0.255 0.000 2.042 173 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 173 L C 2.576 179.580 176.870 0.223 0.000 1.076 173 L CA 1.850 56.816 54.840 0.210 0.000 0.749 173 L CB -0.998 41.127 42.059 0.110 0.000 0.893 173 L HN 0.303 nan 8.230 nan 0.000 0.432 174 Q N -1.583 118.340 119.800 0.204 0.000 2.045 174 Q HA -0.317 4.023 4.340 -0.000 0.000 0.206 174 Q C 2.242 178.404 176.000 0.271 0.000 0.991 174 Q CA 2.564 58.480 55.803 0.188 0.000 0.851 174 Q CB -0.665 28.165 28.738 0.153 0.000 0.911 174 Q HN 0.646 nan 8.270 nan 0.000 0.418 175 W N 0.937 122.365 121.300 0.213 0.000 2.318 175 W HA -0.248 4.412 4.660 0.000 0.000 0.313 175 W C 1.813 178.515 176.519 0.305 0.000 1.221 175 W CA 1.845 59.358 57.345 0.280 0.000 1.266 175 W CB -0.290 29.369 29.460 0.331 0.000 1.150 175 W HN 0.191 nan 8.180 nan 0.000 0.496 176 L N -0.097 121.478 121.223 0.587 0.000 1.994 176 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 176 L C 2.420 179.408 176.870 0.197 0.000 1.071 176 L CA 1.688 56.778 54.840 0.416 0.000 0.745 176 L CB -1.053 41.228 42.059 0.370 0.000 0.892 176 L HN -0.002 nan 8.230 nan 0.000 0.431 177 I N -0.503 120.155 120.570 0.147 0.000 2.264 177 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 177 I C 2.527 178.636 176.117 -0.014 0.000 1.111 177 I CA 1.352 62.690 61.300 0.063 0.000 1.382 177 I CB -0.332 37.702 38.000 0.056 0.000 1.060 177 I HN 0.366 nan 8.210 nan 0.000 0.418 178 Q N -0.393 119.367 119.800 -0.066 0.000 2.364 178 Q HA -0.190 4.150 4.340 -0.000 0.000 0.209 178 Q C 0.875 176.603 176.000 -0.453 0.000 0.977 178 Q CA 1.080 56.734 55.803 -0.248 0.000 0.885 178 Q CB -0.060 28.490 28.738 -0.312 0.000 0.941 178 Q HN 0.644 nan 8.270 nan 0.000 0.464 179 H N -1.590 117.325 119.070 -0.258 0.000 2.487 179 H HA 0.106 4.662 4.556 0.000 0.000 0.290 179 H C 1.324 176.591 175.328 -0.102 0.000 1.081 179 H CA 0.221 56.123 56.048 -0.243 0.000 1.116 179 H CB 0.563 30.086 29.762 -0.399 0.000 1.560 179 H HN 0.162 nan 8.280 nan 0.000 0.548 180 S N 0.181 115.879 115.700 -0.003 0.000 2.607 180 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 180 S C 0.544 175.149 174.600 0.008 0.000 0.969 180 S CA -0.338 57.875 58.200 0.021 0.000 0.927 180 S CB 0.252 63.463 63.200 0.018 0.000 0.772 180 S HN 0.221 nan 8.310 nan 0.000 0.533 181 K N 0.000 120.389 120.400 -0.018 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 181 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 181 K CB 0.000 32.504 32.500 0.007 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543