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 2wht_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.039 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 V N 2.554 122.500 119.914 0.053 0.000 2.667 3 V HA 0.317 4.437 4.120 -0.000 0.000 0.252 3 V C 0.698 176.785 176.094 -0.012 0.000 1.065 3 V CA 1.297 63.617 62.300 0.034 0.000 1.083 3 V CB -0.475 31.397 31.823 0.082 0.000 0.692 3 V HN 0.467 nan 8.190 nan 0.000 0.468 4 I N 0.767 121.364 120.570 0.046 0.000 2.354 4 I HA 0.542 4.712 4.170 -0.000 0.000 0.286 4 I C 0.331 176.537 176.117 0.148 0.000 1.007 4 I CA -0.238 61.070 61.300 0.013 0.000 1.167 4 I CB 1.277 39.283 38.000 0.009 0.000 1.320 4 I HN 0.097 nan 8.210 nan 0.000 0.458 5 A N 6.143 128.994 122.820 0.052 0.000 2.287 5 A HA 0.384 4.704 4.320 -0.000 0.000 0.273 5 A C 1.099 178.814 177.584 0.217 0.000 1.091 5 A CA -0.372 51.728 52.037 0.106 0.000 0.817 5 A CB 0.546 19.558 19.000 0.020 0.000 1.069 5 A HN 0.791 nan 8.150 nan 0.000 0.492 6 K N -0.763 119.758 120.400 0.201 0.000 2.211 6 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 6 K C 0.366 177.081 176.600 0.192 0.000 1.050 6 K CA 1.222 57.657 56.287 0.247 0.000 0.945 6 K CB 0.069 32.647 32.500 0.129 0.000 0.732 6 K HN 0.651 nan 8.250 nan 0.000 0.451 7 Q N 0.596 120.475 119.800 0.133 0.000 2.325 7 Q HA 0.327 4.667 4.340 -0.000 0.000 0.270 7 Q C -1.233 174.831 176.000 0.108 0.000 1.020 7 Q CA -0.195 55.689 55.803 0.135 0.000 0.785 7 Q CB 1.136 29.934 28.738 0.101 0.000 1.259 7 Q HN -0.062 nan 8.270 nan 0.000 0.452 8 M N 1.802 121.513 119.600 0.184 0.000 2.619 8 M HA 0.541 5.021 4.480 -0.000 0.000 0.297 8 M C -0.348 176.128 176.300 0.293 0.000 1.229 8 M CA -0.858 54.531 55.300 0.149 0.000 0.860 8 M CB 2.225 34.852 32.600 0.046 0.000 1.741 8 M HN 0.797 nan 8.290 nan 0.000 0.462 9 T N -1.210 113.457 114.554 0.187 0.000 2.919 9 T HA 0.875 5.225 4.350 -0.000 0.000 0.282 9 T C -0.989 173.915 174.700 0.339 0.000 1.020 9 T CA -0.538 61.679 62.100 0.195 0.000 0.994 9 T CB 1.892 70.783 68.868 0.039 0.000 1.180 9 T HN 0.729 nan 8.240 nan 0.000 0.566 10 Y N -1.949 118.407 120.300 0.092 0.000 2.638 10 Y HA 0.829 5.379 4.550 -0.000 0.000 0.335 10 Y C -1.279 174.588 175.900 -0.055 0.000 1.155 10 Y CA -1.507 56.601 58.100 0.014 0.000 1.046 10 Y CB 1.406 39.879 38.460 0.020 0.000 1.303 10 Y HN 0.782 nan 8.280 nan 0.000 0.460 11 K N 1.652 122.097 120.400 0.074 0.000 2.323 11 K HA 0.671 4.991 4.320 -0.000 0.000 0.259 11 K C -2.177 174.420 176.600 -0.006 0.000 0.947 11 K CA -0.863 55.383 56.287 -0.067 0.000 0.819 11 K CB 1.952 34.383 32.500 -0.114 0.000 1.109 11 K HN 0.801 nan 8.250 nan 0.000 0.429 12 V N 6.337 126.253 119.914 0.004 0.000 2.459 12 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 12 V C -1.662 174.353 176.094 -0.132 0.000 1.029 12 V CA -0.518 61.873 62.300 0.151 0.000 0.874 12 V CB 0.843 32.929 31.823 0.437 0.000 0.985 12 V HN 0.759 nan 8.190 nan 0.000 0.438 13 Y N 6.880 127.292 120.300 0.186 0.000 2.328 13 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 13 Y C 0.196 176.151 175.900 0.091 0.000 0.958 13 Y CA -0.479 57.693 58.100 0.120 0.000 1.167 13 Y CB 1.862 40.372 38.460 0.084 0.000 1.151 13 Y HN 0.630 nan 8.280 nan 0.000 0.470 14 M N 4.150 123.869 119.600 0.199 0.000 2.393 14 M HA 0.712 5.192 4.480 -0.000 0.000 0.316 14 M C -1.181 175.082 176.300 -0.062 0.000 1.087 14 M CA -0.350 55.000 55.300 0.084 0.000 0.937 14 M CB 1.530 34.206 32.600 0.126 0.000 1.668 14 M HN 0.651 nan 8.290 nan 0.000 0.438 15 S N 2.835 118.417 115.700 -0.198 0.000 2.569 15 S HA 1.050 5.520 4.470 -0.000 0.000 0.280 15 S C -0.636 173.610 174.600 -0.590 0.000 1.111 15 S CA -0.194 57.739 58.200 -0.446 0.000 0.887 15 S CB 2.116 65.216 63.200 -0.167 0.000 1.095 15 S HN 1.220 nan 8.310 nan 0.000 0.476 16 G N 0.219 108.411 108.800 -1.013 0.000 2.342 16 G HA2 0.560 4.520 3.960 -0.000 0.000 0.297 16 G HA3 0.560 4.520 3.960 -0.000 0.000 0.297 16 G C -1.668 173.015 174.900 -0.362 0.000 1.313 16 G CA -0.579 44.182 45.100 -0.564 0.000 0.830 16 G HN 0.909 nan 8.290 nan 0.000 0.506 17 T N -0.008 114.582 114.554 0.060 0.000 2.928 17 T HA 0.601 4.951 4.350 -0.000 0.000 0.296 17 T C -0.933 173.895 174.700 0.215 0.000 1.000 17 T CA -0.369 61.870 62.100 0.232 0.000 0.989 17 T CB 1.765 70.754 68.868 0.202 0.000 1.005 17 T HN 0.726 nan 8.240 nan 0.000 0.442 18 V N 3.881 123.926 119.914 0.218 0.000 2.483 18 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 18 V C 0.082 176.241 176.094 0.109 0.000 1.027 18 V CA -1.100 61.201 62.300 0.001 0.000 0.855 18 V CB 1.325 32.737 31.823 -0.686 0.000 0.995 18 V HN 0.985 nan 8.190 nan 0.000 0.424 19 N N 4.051 122.840 118.700 0.149 0.000 2.699 19 N HA -0.218 4.521 4.740 -0.000 0.000 0.256 19 N C 1.264 176.874 175.510 0.166 0.000 0.993 19 N CA 1.745 54.887 53.050 0.153 0.000 0.759 19 N CB -0.940 37.642 38.487 0.158 0.000 0.906 19 N HN 1.484 nan 8.380 nan 0.000 0.541 20 G N -1.420 107.478 108.800 0.162 0.000 2.257 20 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.267 20 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.267 20 G C 0.018 175.057 174.900 0.232 0.000 0.984 20 G CA 0.797 45.997 45.100 0.167 0.000 0.626 20 G HN 0.860 nan 8.290 nan 0.000 0.540 21 H N -0.223 118.974 119.070 0.212 0.000 2.800 21 H HA 0.531 5.087 4.556 -0.000 0.000 0.291 21 H C -0.033 175.536 175.328 0.402 0.000 1.076 21 H CA -0.595 55.625 56.048 0.286 0.000 1.452 21 H CB 0.053 30.000 29.762 0.307 0.000 1.461 21 H HN 0.288 nan 8.280 nan 0.000 0.488 22 Y N 7.025 127.304 120.300 -0.035 0.000 2.299 22 Y HA 0.346 4.896 4.550 -0.000 0.000 0.326 22 Y C -1.190 174.817 175.900 0.178 0.000 1.164 22 Y CA -0.631 57.504 58.100 0.059 0.000 1.234 22 Y CB 0.275 38.710 38.460 -0.041 0.000 1.219 22 Y HN 0.614 nan 8.280 nan 0.000 0.497 23 F N 1.511 121.007 119.950 -0.757 0.000 2.713 23 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 23 F C -1.929 173.561 175.800 -0.516 0.000 1.141 23 F CA -1.194 56.574 58.000 -0.387 0.000 0.939 23 F CB 1.450 40.474 39.000 0.040 0.000 1.325 23 F HN 0.411 nan 8.300 nan 0.000 0.453 24 E N 1.195 121.314 120.200 -0.136 0.000 2.314 24 E HA 0.693 5.043 4.350 -0.000 0.000 0.272 24 E C -1.759 174.961 176.600 0.200 0.000 0.884 24 E CA -1.241 55.106 56.400 -0.089 0.000 0.753 24 E CB 3.346 33.039 29.700 -0.012 0.000 1.213 24 E HN 0.517 nan 8.360 nan 0.000 0.432 25 V N 1.946 121.988 119.914 0.212 0.000 2.789 25 V HA 0.361 4.481 4.120 -0.000 0.000 0.311 25 V C -0.649 175.570 176.094 0.209 0.000 1.073 25 V CA -0.761 61.707 62.300 0.281 0.000 0.921 25 V CB 2.100 34.148 31.823 0.376 0.000 1.009 25 V HN 0.632 nan 8.190 nan 0.000 0.426 26 E N 1.730 122.034 120.200 0.173 0.000 2.256 26 E HA 0.770 5.120 4.350 -0.000 0.000 0.267 26 E C -0.356 176.277 176.600 0.055 0.000 0.892 26 E CA -0.741 55.698 56.400 0.066 0.000 0.775 26 E CB 2.823 32.544 29.700 0.036 0.000 1.207 26 E HN 0.870 nan 8.360 nan 0.000 0.420 27 G N 1.364 110.152 108.800 -0.021 0.000 2.659 27 G HA2 0.402 4.362 3.960 -0.000 0.000 0.296 27 G HA3 0.402 4.362 3.960 -0.000 0.000 0.296 27 G C -1.430 173.402 174.900 -0.114 0.000 1.369 27 G CA -0.552 44.545 45.100 -0.005 0.000 0.937 27 G HN 0.352 nan 8.290 nan 0.000 0.485 28 D N 0.270 120.579 120.400 -0.151 0.000 2.408 28 D HA 0.558 5.198 4.640 -0.000 0.000 0.243 28 D C 0.216 176.279 176.300 -0.395 0.000 1.075 28 D CA 0.010 53.869 54.000 -0.234 0.000 0.832 28 D CB 2.036 42.749 40.800 -0.144 0.000 1.162 28 D HN 0.595 nan 8.370 nan 0.000 0.515 29 G N 1.089 109.431 108.800 -0.763 0.000 2.511 29 G HA2 0.764 4.724 3.960 -0.000 0.000 0.318 29 G HA3 0.764 4.724 3.960 -0.000 0.000 0.318 29 G C -0.854 173.686 174.900 -0.599 0.000 1.210 29 G CA -0.755 43.636 45.100 -1.180 0.000 0.969 29 G HN 0.435 nan 8.290 nan 0.000 0.484 30 K N -1.020 119.187 120.400 -0.322 0.000 2.597 30 K HA 0.793 5.113 4.320 -0.000 0.000 0.282 30 K C -0.523 176.074 176.600 -0.005 0.000 0.975 30 K CA -0.634 55.632 56.287 -0.034 0.000 0.867 30 K CB 1.754 34.238 32.500 -0.026 0.000 1.465 30 K HN 1.627 nan 8.250 nan 0.000 0.417 31 G N 0.955 109.888 108.800 0.222 0.000 2.317 31 G HA2 0.263 4.223 3.960 -0.000 0.000 0.293 31 G HA3 0.263 4.223 3.960 -0.000 0.000 0.293 31 G C -1.896 173.308 174.900 0.507 0.000 1.287 31 G CA -1.063 44.205 45.100 0.279 0.000 0.850 31 G HN 0.377 nan 8.290 nan 0.000 0.515 32 K N 1.429 122.107 120.400 0.463 0.000 2.478 32 K HA 0.336 4.656 4.320 -0.000 0.000 0.236 32 K C -1.982 174.797 176.600 0.298 0.000 1.021 32 K CA -1.692 54.793 56.287 0.331 0.000 1.010 32 K CB 2.764 35.401 32.500 0.228 0.000 1.331 32 K HN 0.055 nan 8.250 nan 0.000 0.470 33 P HA -0.172 nan 4.420 nan 0.000 0.217 33 P C 0.398 177.550 177.300 -0.248 0.000 1.148 33 P CA 1.306 64.225 63.100 -0.301 0.000 0.828 33 P CB 0.090 31.400 31.700 -0.649 0.000 0.783 34 Y N -0.706 119.633 120.300 0.065 0.000 2.544 34 Y HA 0.014 4.564 4.550 -0.000 0.000 0.286 34 Y C 2.061 178.011 175.900 0.083 0.000 1.141 34 Y CA 0.521 58.664 58.100 0.071 0.000 1.299 34 Y CB -0.417 38.076 38.460 0.054 0.000 1.030 34 Y HN -0.045 nan 8.280 nan 0.000 0.543 35 E N -0.680 119.644 120.200 0.206 0.000 2.447 35 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 35 E C 1.740 178.416 176.600 0.125 0.000 1.028 35 E CA 0.706 57.199 56.400 0.155 0.000 0.876 35 E CB 0.033 29.821 29.700 0.147 0.000 0.885 35 E HN 0.386 nan 8.360 nan 0.000 0.500 36 G N 1.997 110.880 108.800 0.139 0.000 2.160 36 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 36 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 36 G C -0.172 174.812 174.900 0.140 0.000 1.022 36 G CA 0.405 45.580 45.100 0.124 0.000 0.741 36 G HN 0.281 nan 8.290 nan 0.000 0.508 37 E N -0.023 120.291 120.200 0.191 0.000 2.199 37 E HA 0.627 4.977 4.350 -0.000 0.000 0.269 37 E C 0.210 176.886 176.600 0.126 0.000 0.899 37 E CA -0.610 55.873 56.400 0.137 0.000 0.772 37 E CB 1.228 31.000 29.700 0.121 0.000 1.155 37 E HN 0.652 nan 8.360 nan 0.000 0.408 38 Q N 0.307 120.110 119.800 0.005 0.000 2.633 38 Q HA 0.587 4.927 4.340 -0.000 0.000 0.289 38 Q C -1.333 174.631 176.000 -0.060 0.000 0.940 38 Q CA -1.071 54.650 55.803 -0.136 0.000 0.785 38 Q CB 1.819 30.246 28.738 -0.519 0.000 1.467 38 Q HN 0.504 nan 8.270 nan 0.000 0.401 39 T N -1.908 112.603 114.554 -0.071 0.000 2.896 39 T HA 0.799 5.149 4.350 -0.000 0.000 0.297 39 T C -1.196 173.458 174.700 -0.077 0.000 1.108 39 T CA -0.798 61.282 62.100 -0.034 0.000 1.004 39 T CB 1.961 70.811 68.868 -0.030 0.000 1.159 39 T HN 0.755 nan 8.240 nan 0.000 0.499 40 V N 0.795 120.689 119.914 -0.033 0.000 2.932 40 V HA 0.644 4.764 4.120 -0.000 0.000 0.307 40 V C -1.739 174.342 176.094 -0.021 0.000 1.147 40 V CA -0.907 61.342 62.300 -0.085 0.000 0.951 40 V CB 2.261 34.096 31.823 0.021 0.000 1.031 40 V HN 1.022 nan 8.190 nan 0.000 0.426 41 K N 6.603 126.969 120.400 -0.056 0.000 2.235 41 K HA 0.677 4.997 4.320 -0.000 0.000 0.266 41 K C -1.447 175.158 176.600 0.009 0.000 0.980 41 K CA -0.671 55.599 56.287 -0.028 0.000 0.849 41 K CB 1.587 34.055 32.500 -0.053 0.000 1.098 41 K HN 0.333 nan 8.250 nan 0.000 0.445 42 L N 2.085 123.336 121.223 0.046 0.000 2.334 42 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 42 L C 0.066 176.980 176.870 0.074 0.000 1.013 42 L CA -0.499 54.416 54.840 0.126 0.000 0.816 42 L CB 1.586 43.842 42.059 0.328 0.000 1.278 42 L HN 0.619 nan 8.230 nan 0.000 0.431 43 T N 1.379 116.008 114.554 0.125 0.000 2.848 43 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 43 T C -0.193 174.621 174.700 0.189 0.000 0.995 43 T CA -0.424 61.740 62.100 0.107 0.000 0.970 43 T CB 2.163 71.075 68.868 0.072 0.000 0.976 43 T HN 0.197 nan 8.240 nan 0.000 0.441 44 V N 4.392 124.424 119.914 0.196 0.000 2.405 44 V HA 0.156 4.276 4.120 -0.000 0.000 0.264 44 V C 1.727 177.928 176.094 0.177 0.000 1.048 44 V CA 0.136 62.581 62.300 0.242 0.000 0.966 44 V CB 0.260 32.230 31.823 0.245 0.000 1.015 44 V HN 1.177 nan 8.190 nan 0.000 0.477 45 T N 1.464 116.127 114.554 0.181 0.000 3.051 45 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 45 T C 0.555 175.339 174.700 0.140 0.000 1.085 45 T CA 0.216 62.402 62.100 0.144 0.000 1.109 45 T CB 0.333 69.286 68.868 0.142 0.000 0.921 45 T HN 0.491 nan 8.240 nan 0.000 0.488 46 K N -0.061 120.435 120.400 0.161 0.000 2.523 46 K HA 0.503 4.823 4.320 -0.000 0.000 0.257 46 K C 0.144 176.861 176.600 0.195 0.000 0.932 46 K CA -0.372 56.011 56.287 0.161 0.000 0.812 46 K CB 2.062 34.663 32.500 0.169 0.000 1.326 46 K HN 0.154 nan 8.250 nan 0.000 0.433 47 G N 1.125 110.039 108.800 0.190 0.000 2.143 47 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 47 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 47 G C 0.311 175.408 174.900 0.327 0.000 0.991 47 G CA 0.068 45.306 45.100 0.230 0.000 0.689 47 G HN 0.805 nan 8.290 nan 0.000 0.522 48 G N 0.254 109.178 108.800 0.208 0.000 2.476 48 G HA2 0.684 4.644 3.960 -0.000 0.000 0.269 48 G HA3 0.684 4.644 3.960 -0.000 0.000 0.269 48 G C -1.106 173.855 174.900 0.102 0.000 1.195 48 G CA -0.369 44.813 45.100 0.137 0.000 0.843 48 G HN 0.356 nan 8.290 nan 0.000 0.545 49 P HA 0.281 nan 4.420 nan 0.000 0.278 49 P C -0.220 177.002 177.300 -0.131 0.000 1.238 49 P CA -0.491 62.598 63.100 -0.019 0.000 0.794 49 P CB 1.330 33.013 31.700 -0.028 0.000 0.955 50 L N 4.352 125.408 121.223 -0.279 0.000 2.410 50 L HA 0.148 4.488 4.340 -0.000 0.000 0.273 50 L C -0.982 175.474 176.870 -0.691 0.000 1.152 50 L CA -1.376 53.051 54.840 -0.688 0.000 0.855 50 L CB 0.268 41.642 42.059 -1.142 0.000 1.129 50 L HN 0.323 nan 8.230 nan 0.000 0.463 51 P HA 0.015 nan 4.420 nan 0.000 0.255 51 P C -0.553 176.567 177.300 -0.300 0.000 1.301 51 P CA 0.381 63.238 63.100 -0.405 0.000 0.817 51 P CB -0.156 31.356 31.700 -0.312 0.000 1.259 52 F N -2.038 117.707 119.950 -0.343 0.000 2.664 52 F HA 0.811 5.338 4.527 -0.000 0.000 0.329 52 F C -0.406 175.169 175.800 -0.375 0.000 1.090 52 F CA -2.467 55.309 58.000 -0.373 0.000 0.978 52 F CB 0.269 39.004 39.000 -0.443 0.000 1.378 52 F HN -0.224 nan 8.300 nan 0.000 0.495 53 A N 2.484 125.235 122.820 -0.115 0.000 2.522 53 A HA 0.005 4.325 4.320 -0.000 0.000 0.256 53 A C 0.874 178.393 177.584 -0.108 0.000 1.086 53 A CA -0.216 51.700 52.037 -0.202 0.000 0.763 53 A CB -0.545 18.325 19.000 -0.218 0.000 1.024 53 A HN 1.038 nan 8.150 nan 0.000 0.502 54 W N 2.775 123.816 121.300 -0.433 0.000 2.308 54 W HA -0.216 4.444 4.660 -0.000 0.000 0.301 54 W C 0.525 177.039 176.519 -0.008 0.000 1.220 54 W CA 2.276 59.459 57.345 -0.269 0.000 1.240 54 W CB -0.134 29.082 29.460 -0.406 0.000 1.142 54 W HN 0.849 nan 8.180 nan 0.000 0.521 55 D N 0.880 121.320 120.400 0.067 0.000 2.190 55 D HA -0.240 4.400 4.640 -0.000 0.000 0.200 55 D C 1.991 178.522 176.300 0.386 0.000 0.992 55 D CA 2.216 56.325 54.000 0.181 0.000 0.854 55 D CB -0.719 39.993 40.800 -0.147 0.000 0.936 55 D HN 0.508 nan 8.370 nan 0.000 0.462 56 I N -2.129 118.567 120.570 0.211 0.000 2.614 56 I HA -0.148 4.022 4.170 -0.000 0.000 0.258 56 I C 1.978 178.225 176.117 0.216 0.000 1.189 56 I CA 0.936 62.454 61.300 0.363 0.000 1.462 56 I CB -0.326 37.771 38.000 0.162 0.000 1.092 56 I HN -0.083 nan 8.210 nan 0.000 0.442 57 L N 1.359 122.553 121.223 -0.048 0.000 2.209 57 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 57 L C 2.976 179.802 176.870 -0.074 0.000 1.094 57 L CA 1.092 55.832 54.840 -0.168 0.000 0.790 57 L CB -0.695 41.007 42.059 -0.595 0.000 0.932 57 L HN 0.419 nan 8.230 nan 0.000 0.447 58 S N 0.697 116.397 115.700 -0.001 0.000 2.387 58 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 58 S C -0.683 174.029 174.600 0.186 0.000 1.035 58 S CA 0.928 59.263 58.200 0.224 0.000 1.014 58 S CB -1.778 61.703 63.200 0.468 0.000 0.836 58 S HN 0.269 nan 8.310 nan 0.000 0.466 59 P HA 0.149 nan 4.420 nan 0.000 0.245 59 P C 0.628 177.952 177.300 0.040 0.000 1.212 59 P CA 0.494 63.602 63.100 0.012 0.000 0.774 59 P CB 0.033 31.688 31.700 -0.075 0.000 0.999 60 Q N -1.222 118.651 119.800 0.123 0.000 2.282 60 Q HA 0.244 4.584 4.340 -0.000 0.000 0.206 60 Q C 0.774 176.908 176.000 0.223 0.000 0.878 60 Q CA 0.123 56.075 55.803 0.249 0.000 0.944 60 Q CB 0.239 29.103 28.738 0.210 0.000 1.100 60 Q HN 0.329 nan 8.270 nan 0.000 0.509 66 I N 1.173 121.558 120.570 -0.309 0.000 2.567 66 I HA -0.028 4.142 4.170 -0.000 0.000 0.257 66 I C -1.056 174.850 176.117 -0.351 0.000 1.184 66 I CA 0.732 61.722 61.300 -0.517 0.000 1.451 66 I CB -1.889 35.352 38.000 -1.264 0.000 1.089 66 I HN 0.332 nan 8.210 nan 0.000 0.441 67 P HA -0.175 nan 4.420 nan 0.000 0.222 67 P C 0.679 177.742 177.300 -0.394 0.000 1.142 67 P CA 1.342 64.242 63.100 -0.332 0.000 0.788 67 P CB -0.248 30.917 31.700 -0.893 0.000 0.767 68 F N -0.529 119.333 119.950 -0.145 0.000 2.759 68 F HA 0.224 4.751 4.527 -0.000 0.000 0.322 68 F C 0.484 176.244 175.800 -0.067 0.000 1.199 68 F CA -0.023 57.940 58.000 -0.063 0.000 1.272 68 F CB -0.576 38.421 39.000 -0.005 0.000 1.467 68 F HN -0.329 nan 8.300 nan 0.000 0.561 69 T N 0.162 114.744 114.554 0.047 0.000 2.812 69 T HA 0.204 4.554 4.350 -0.000 0.000 0.282 69 T C -0.342 174.421 174.700 0.105 0.000 0.990 69 T CA -0.952 61.174 62.100 0.044 0.000 0.960 69 T CB 1.694 70.583 68.868 0.034 0.000 0.948 69 T HN 0.153 nan 8.240 nan 0.000 0.438 70 K N 3.273 123.697 120.400 0.039 0.000 2.338 70 K HA 0.217 4.537 4.320 -0.000 0.000 0.290 70 K C -1.220 175.387 176.600 0.012 0.000 1.069 70 K CA -0.202 56.126 56.287 0.069 0.000 0.941 70 K CB 0.154 32.682 32.500 0.047 0.000 1.023 70 K HN 0.522 nan 8.250 nan 0.000 0.477 71 Y N 5.225 125.543 120.300 0.030 0.000 2.330 71 Y HA 0.266 4.816 4.550 -0.000 0.000 0.336 71 Y C -1.636 174.274 175.900 0.018 0.000 1.036 71 Y CA -2.203 55.902 58.100 0.007 0.000 1.125 71 Y CB 1.032 39.490 38.460 -0.003 0.000 1.194 71 Y HN 0.627 nan 8.280 nan 0.000 0.469 72 P HA 0.050 nan 4.420 nan 0.000 0.271 72 P C -0.075 177.287 177.300 0.105 0.000 1.216 72 P CA -0.044 63.104 63.100 0.080 0.000 0.776 72 P CB 0.988 32.706 31.700 0.031 0.000 0.881 73 E N 0.856 121.108 120.200 0.087 0.000 2.284 73 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 73 E C 0.642 177.280 176.600 0.063 0.000 1.008 73 E CA 1.426 57.870 56.400 0.072 0.000 0.829 73 E CB -0.121 29.612 29.700 0.054 0.000 0.744 73 E HN 0.510 nan 8.360 nan 0.000 0.491 74 D N -0.318 120.127 120.400 0.074 0.000 2.395 74 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 74 D C -0.467 175.875 176.300 0.070 0.000 1.110 74 D CA -0.083 53.964 54.000 0.078 0.000 0.835 74 D CB 0.440 41.304 40.800 0.108 0.000 0.965 74 D HN -0.009 nan 8.370 nan 0.000 0.505 75 I N 1.844 122.434 120.570 0.033 0.000 2.328 75 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 75 I C -2.146 173.952 176.117 -0.032 0.000 1.012 75 I CA -2.223 59.057 61.300 -0.034 0.000 1.195 75 I CB 1.602 39.526 38.000 -0.128 0.000 1.350 75 I HN -0.216 nan 8.210 nan 0.000 0.464 76 P HA -0.111 nan 4.420 nan 0.000 0.261 76 P C -0.552 176.534 177.300 -0.355 0.000 1.173 76 P CA 0.126 63.138 63.100 -0.145 0.000 0.760 76 P CB 0.399 32.039 31.700 -0.101 0.000 0.783 77 D N 2.788 122.920 120.400 -0.446 0.000 2.468 77 D HA 0.001 4.641 4.640 -0.000 0.000 0.218 77 D C 0.836 176.841 176.300 -0.491 0.000 1.155 77 D CA -0.383 53.130 54.000 -0.810 0.000 0.924 77 D CB -0.165 40.319 40.800 -0.525 0.000 1.029 77 D HN 0.324 nan 8.370 nan 0.000 0.515 78 Y N 3.722 123.598 120.300 -0.706 0.000 2.151 78 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 78 Y C 1.154 176.610 175.900 -0.740 0.000 1.166 78 Y CA 1.856 59.523 58.100 -0.723 0.000 1.163 78 Y CB -0.166 37.725 38.460 -0.948 0.000 0.974 78 Y HN 0.330 nan 8.280 nan 0.000 0.511 79 F N 0.016 119.765 119.950 -0.335 0.000 2.098 79 F HA -0.103 4.423 4.527 -0.000 0.000 0.294 79 F C 2.371 178.102 175.800 -0.116 0.000 1.107 79 F CA 1.652 59.405 58.000 -0.412 0.000 1.234 79 F CB -0.779 37.980 39.000 -0.403 0.000 1.002 79 F HN -0.188 nan 8.300 nan 0.000 0.472 80 K N 0.083 120.534 120.400 0.085 0.000 2.097 80 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 80 K C 2.058 178.757 176.600 0.165 0.000 1.050 80 K CA 1.302 57.693 56.287 0.174 0.000 0.938 80 K CB -0.336 32.173 32.500 0.015 0.000 0.718 80 K HN 0.383 nan 8.250 nan 0.000 0.442 81 Q N 0.280 120.056 119.800 -0.040 0.000 2.170 81 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 81 Q C 2.153 178.081 176.000 -0.119 0.000 0.976 81 Q CA 1.695 57.449 55.803 -0.082 0.000 0.858 81 Q CB -0.087 28.544 28.738 -0.178 0.000 0.907 81 Q HN 0.348 nan 8.270 nan 0.000 0.433 82 S N -0.190 115.357 115.700 -0.255 0.000 2.440 82 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 82 S C 0.511 174.916 174.600 -0.325 0.000 1.010 82 S CA 0.292 58.267 58.200 -0.375 0.000 0.972 82 S CB -0.323 62.559 63.200 -0.530 0.000 0.774 82 S HN 0.120 nan 8.310 nan 0.000 0.501 83 F N 2.605 122.590 119.950 0.059 0.000 2.382 83 F HA 0.381 4.908 4.527 -0.000 0.000 0.331 83 F C -0.940 174.888 175.800 0.047 0.000 1.121 83 F CA -2.227 55.832 58.000 0.098 0.000 1.183 83 F CB 0.409 39.513 39.000 0.174 0.000 1.207 83 F HN -0.066 nan 8.300 nan 0.000 0.555 84 P HA -0.087 nan 4.420 nan 0.000 0.229 84 P C 0.713 178.146 177.300 0.220 0.000 1.160 84 P CA 1.115 64.388 63.100 0.290 0.000 0.777 84 P CB 0.217 32.010 31.700 0.156 0.000 0.814 85 E N 0.183 120.411 120.200 0.048 0.000 2.077 85 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 85 E C 1.405 177.940 176.600 -0.107 0.000 0.989 85 E CA 1.401 57.788 56.400 -0.022 0.000 0.800 85 E CB -0.750 28.918 29.700 -0.053 0.000 0.746 85 E HN 0.325 nan 8.360 nan 0.000 0.452 86 G N -0.866 107.692 108.800 -0.403 0.000 2.627 86 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 86 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 86 G C -0.930 173.828 174.900 -0.237 0.000 1.331 86 G CA -0.432 44.295 45.100 -0.623 0.000 0.891 86 G HN 0.368 nan 8.290 nan 0.000 0.539 87 Y N -2.645 117.527 120.300 -0.213 0.000 2.670 87 Y HA 0.841 5.391 4.550 -0.000 0.000 0.334 87 Y C 0.188 176.148 175.900 0.100 0.000 1.185 87 Y CA -0.384 57.689 58.100 -0.045 0.000 1.053 87 Y CB 1.049 39.514 38.460 0.008 0.000 1.298 87 Y HN 1.457 nan 8.280 nan 0.000 0.459 88 T N -1.252 113.453 114.554 0.251 0.000 2.926 88 T HA 0.784 5.133 4.350 -0.000 0.000 0.289 88 T C -1.177 173.775 174.700 0.420 0.000 1.054 88 T CA -0.647 61.527 62.100 0.124 0.000 1.015 88 T CB 2.273 71.157 68.868 0.026 0.000 1.167 88 T HN 1.257 nan 8.240 nan 0.000 0.526 89 W N -0.783 120.589 121.300 0.119 0.000 3.074 89 W HA 0.740 5.400 4.660 0.000 0.000 0.332 89 W C -1.666 174.814 176.519 -0.065 0.000 1.253 89 W CA -0.925 56.453 57.345 0.055 0.000 1.180 89 W CB 0.924 30.471 29.460 0.144 0.000 1.445 89 W HN 0.763 nan 8.180 nan 0.000 0.573 90 E N 1.614 121.924 120.200 0.184 0.000 2.293 90 E HA 0.590 4.940 4.350 -0.000 0.000 0.270 90 E C -1.291 175.371 176.600 0.103 0.000 0.879 90 E CA -1.100 55.336 56.400 0.059 0.000 0.756 90 E CB 3.750 33.437 29.700 -0.023 0.000 1.208 90 E HN 0.402 nan 8.360 nan 0.000 0.428 91 R N 1.045 121.595 120.500 0.083 0.000 2.651 91 R HA 0.434 4.774 4.340 -0.000 0.000 0.278 91 R C -1.469 174.791 176.300 -0.068 0.000 1.010 91 R CA -0.388 55.711 56.100 -0.001 0.000 0.896 91 R CB 2.007 32.347 30.300 0.066 0.000 1.211 91 R HN 0.456 nan 8.270 nan 0.000 0.456 92 S N 3.903 119.537 115.700 -0.109 0.000 2.472 92 S HA 0.521 4.991 4.470 -0.000 0.000 0.303 92 S C -0.522 173.968 174.600 -0.184 0.000 1.099 92 S CA -0.659 57.479 58.200 -0.104 0.000 1.077 92 S CB 1.331 64.494 63.200 -0.061 0.000 1.031 92 S HN 0.476 nan 8.310 nan 0.000 0.487 93 M N 3.880 123.366 119.600 -0.190 0.000 2.072 93 M HA 0.365 4.845 4.480 -0.000 0.000 0.331 93 M C -0.743 175.425 176.300 -0.219 0.000 1.004 93 M CA -0.416 54.715 55.300 -0.282 0.000 0.952 93 M CB 0.912 33.321 32.600 -0.319 0.000 1.511 93 M HN 0.452 nan 8.290 nan 0.000 0.422 94 N N 4.378 122.947 118.700 -0.218 0.000 2.621 94 N HA 0.367 5.107 4.740 -0.000 0.000 0.237 94 N C -1.265 174.151 175.510 -0.156 0.000 0.997 94 N CA -0.138 52.851 53.050 -0.102 0.000 0.918 94 N CB 0.906 39.374 38.487 -0.032 0.000 1.122 94 N HN 0.403 nan 8.380 nan 0.000 0.510 95 F N 1.086 121.033 119.950 -0.004 0.000 2.410 95 F HA 0.080 4.607 4.527 -0.000 0.000 0.334 95 F C 2.192 177.960 175.800 -0.054 0.000 1.134 95 F CA -0.606 57.350 58.000 -0.074 0.000 1.227 95 F CB 1.011 39.981 39.000 -0.049 0.000 1.194 95 F HN 0.442 nan 8.300 nan 0.000 0.571 96 E N -0.077 120.174 120.200 0.085 0.000 2.209 96 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 96 E C 0.561 177.262 176.600 0.168 0.000 0.993 96 E CA 1.627 58.088 56.400 0.102 0.000 0.819 96 E CB -0.459 29.297 29.700 0.094 0.000 0.745 96 E HN 0.700 nan 8.360 nan 0.000 0.477 97 D N -0.537 120.023 120.400 0.268 0.000 2.342 97 D HA 0.137 4.777 4.640 -0.000 0.000 0.221 97 D C 1.236 177.619 176.300 0.138 0.000 1.101 97 D CA 0.305 54.437 54.000 0.220 0.000 0.837 97 D CB 0.464 41.432 40.800 0.280 0.000 0.938 97 D HN 0.340 nan 8.370 nan 0.000 0.508 98 G N -0.520 108.351 108.800 0.119 0.000 2.176 98 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 98 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 98 G C 0.543 175.445 174.900 0.003 0.000 0.979 98 G CA 0.041 45.175 45.100 0.056 0.000 0.641 98 G HN 0.834 nan 8.290 nan 0.000 0.530 99 A N -0.381 122.426 122.820 -0.023 0.000 2.425 99 A HA 0.674 4.994 4.320 -0.000 0.000 0.249 99 A C 0.275 177.795 177.584 -0.106 0.000 1.084 99 A CA 0.662 52.527 52.037 -0.286 0.000 0.781 99 A CB 1.028 19.539 19.000 -0.816 0.000 1.019 99 A HN 1.245 nan 8.150 nan 0.000 0.490 100 V N 1.582 121.379 119.914 -0.195 0.000 2.638 100 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 100 V C -0.424 175.638 176.094 -0.054 0.000 1.052 100 V CA -0.623 61.652 62.300 -0.041 0.000 0.885 100 V CB 1.486 33.287 31.823 -0.037 0.000 0.999 100 V HN 1.032 nan 8.190 nan 0.000 0.424 101 C N 2.967 122.316 119.300 0.083 0.000 2.382 101 C HA 0.730 5.190 4.460 -0.000 0.000 0.327 101 C C 0.672 175.676 174.990 0.023 0.000 1.250 101 C CA -0.355 58.721 59.018 0.096 0.000 1.707 101 C CB 1.284 29.172 27.740 0.248 0.000 2.272 101 C HN 0.909 nan 8.230 nan 0.000 0.506 102 T N 2.720 117.279 114.554 0.008 0.000 2.824 102 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 102 T C -0.460 174.223 174.700 -0.028 0.000 0.995 102 T CA -0.280 61.807 62.100 -0.021 0.000 1.009 102 T CB 1.181 70.034 68.868 -0.025 0.000 0.955 102 T HN 0.479 nan 8.240 nan 0.000 0.452 103 V N 2.821 122.706 119.914 -0.048 0.000 2.789 103 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 103 V C -0.305 175.669 176.094 -0.200 0.000 1.073 103 V CA -0.932 61.313 62.300 -0.091 0.000 0.921 103 V CB 2.133 33.957 31.823 0.002 0.000 1.009 103 V HN 1.045 nan 8.190 nan 0.000 0.426 104 S N 2.851 118.347 115.700 -0.340 0.000 2.569 104 S HA 0.823 5.293 4.470 -0.000 0.000 0.280 104 S C -1.044 173.140 174.600 -0.693 0.000 1.111 104 S CA -0.810 57.118 58.200 -0.453 0.000 0.887 104 S CB 2.222 65.274 63.200 -0.246 0.000 1.095 104 S HN 0.986 nan 8.310 nan 0.000 0.476 105 N N -0.015 118.173 118.700 -0.853 0.000 2.331 105 N HA 0.495 5.235 4.740 -0.000 0.000 0.280 105 N C -2.432 172.789 175.510 -0.482 0.000 1.155 105 N CA -0.469 52.075 53.050 -0.843 0.000 0.822 105 N CB 2.288 39.806 38.487 -1.616 0.000 1.619 105 N HN 0.787 nan 8.380 nan 0.000 0.476 106 D N 0.718 120.964 120.400 -0.257 0.000 2.278 106 D HA 0.502 5.142 4.640 -0.000 0.000 0.245 106 D C -1.406 174.869 176.300 -0.042 0.000 1.052 106 D CA -0.330 53.590 54.000 -0.135 0.000 0.834 106 D CB 1.435 42.201 40.800 -0.057 0.000 1.194 106 D HN 0.373 nan 8.370 nan 0.000 0.481 107 S N 1.574 117.214 115.700 -0.100 0.000 2.552 107 S HA 0.646 5.116 4.470 -0.000 0.000 0.314 107 S C -0.844 173.875 174.600 0.199 0.000 1.099 107 S CA -0.813 57.442 58.200 0.091 0.000 1.070 107 S CB 1.287 64.345 63.200 -0.236 0.000 0.998 107 S HN 0.544 nan 8.310 nan 0.000 0.474 108 S N 2.710 118.630 115.700 0.367 0.000 2.740 108 S HA 0.859 5.329 4.470 -0.000 0.000 0.300 108 S C -0.816 174.072 174.600 0.480 0.000 1.147 108 S CA -0.818 57.617 58.200 0.393 0.000 0.871 108 S CB 1.247 64.570 63.200 0.206 0.000 1.173 108 S HN 0.659 nan 8.310 nan 0.000 0.510 109 I N 0.323 121.098 120.570 0.341 0.000 2.769 109 I HA 0.590 4.760 4.170 -0.000 0.000 0.298 109 I C -1.957 174.192 176.117 0.053 0.000 1.128 109 I CA -0.592 60.785 61.300 0.128 0.000 1.031 109 I CB 2.268 40.288 38.000 0.034 0.000 1.235 109 I HN 0.884 nan 8.210 nan 0.000 0.423 110 Q N 5.499 125.280 119.800 -0.030 0.000 2.533 110 Q HA 0.578 4.918 4.340 -0.000 0.000 0.251 110 Q C -0.015 175.942 176.000 -0.073 0.000 0.966 110 Q CA 0.280 56.070 55.803 -0.022 0.000 0.714 110 Q CB 1.402 30.144 28.738 0.006 0.000 1.284 110 Q HN 1.026 nan 8.270 nan 0.000 0.478 111 G N 3.818 112.576 108.800 -0.070 0.000 2.634 111 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.318 111 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.318 111 G C 0.380 175.182 174.900 -0.164 0.000 1.207 111 G CA 0.496 45.544 45.100 -0.087 0.000 0.987 111 G HN 0.712 nan 8.290 nan 0.000 0.547 112 N N 0.040 118.648 118.700 -0.153 0.000 2.295 112 N HA 0.396 5.136 4.740 -0.000 0.000 0.221 112 N C -0.400 174.951 175.510 -0.265 0.000 1.129 112 N CA 0.181 53.105 53.050 -0.210 0.000 0.836 112 N CB 0.521 38.940 38.487 -0.112 0.000 1.040 112 N HN 0.577 nan 8.380 nan 0.000 0.494 113 C N 0.693 119.824 119.300 -0.281 0.000 2.431 113 C HA 0.510 4.970 4.460 -0.000 0.000 0.321 113 C C -0.824 174.013 174.990 -0.254 0.000 1.202 113 C CA -1.005 57.897 59.018 -0.194 0.000 1.398 113 C CB -0.637 27.063 27.740 -0.066 0.000 2.047 113 C HN 0.123 nan 8.230 nan 0.000 0.465 114 F N 4.961 124.868 119.950 -0.072 0.000 2.371 114 F HA 0.656 5.183 4.527 -0.000 0.000 0.329 114 F C 0.574 176.209 175.800 -0.275 0.000 1.107 114 F CA -0.481 57.386 58.000 -0.221 0.000 1.137 114 F CB 0.865 39.632 39.000 -0.388 0.000 1.214 114 F HN 0.332 nan 8.300 nan 0.000 0.536 115 I N 2.953 123.525 120.570 0.002 0.000 2.418 115 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 115 I C -1.375 174.794 176.117 0.088 0.000 1.008 115 I CA -0.782 60.532 61.300 0.024 0.000 1.104 115 I CB 1.213 39.307 38.000 0.157 0.000 1.264 115 I HN 0.336 nan 8.210 nan 0.000 0.438 116 Y N 4.471 124.912 120.300 0.235 0.000 2.335 116 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 116 Y C 0.146 176.152 175.900 0.177 0.000 0.977 116 Y CA -1.448 56.745 58.100 0.155 0.000 1.114 116 Y CB 1.035 39.578 38.460 0.138 0.000 1.182 116 Y HN 0.424 nan 8.280 nan 0.000 0.463 117 N N 2.903 121.755 118.700 0.253 0.000 2.511 117 N HA 0.371 5.111 4.740 -0.000 0.000 0.249 117 N C -1.797 173.716 175.510 0.006 0.000 0.971 117 N CA -0.212 52.932 53.050 0.155 0.000 0.938 117 N CB 1.408 39.946 38.487 0.085 0.000 1.131 117 N HN 0.514 nan 8.380 nan 0.000 0.505 118 V N 3.624 123.546 119.914 0.014 0.000 2.555 118 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 118 V C -0.939 175.094 176.094 -0.100 0.000 1.038 118 V CA -0.558 61.672 62.300 -0.116 0.000 0.887 118 V CB 1.243 33.018 31.823 -0.081 0.000 0.991 118 V HN 0.526 nan 8.190 nan 0.000 0.434 119 K N 6.393 126.697 120.400 -0.161 0.000 2.378 119 K HA 0.657 4.977 4.320 -0.000 0.000 0.252 119 K C -1.193 175.342 176.600 -0.109 0.000 0.931 119 K CA -0.443 55.770 56.287 -0.123 0.000 0.794 119 K CB 2.629 35.065 32.500 -0.107 0.000 1.181 119 K HN 0.719 nan 8.250 nan 0.000 0.425 120 I N 0.657 121.183 120.570 -0.074 0.000 2.582 120 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 120 I C -1.443 174.682 176.117 0.013 0.000 1.066 120 I CA -0.237 61.056 61.300 -0.012 0.000 1.053 120 I CB 1.971 40.010 38.000 0.065 0.000 1.241 120 I HN 0.565 nan 8.210 nan 0.000 0.421 121 S N 4.920 120.637 115.700 0.027 0.000 2.707 121 S HA 0.806 5.276 4.470 -0.000 0.000 0.303 121 S C -0.603 174.033 174.600 0.060 0.000 1.132 121 S CA -0.347 57.880 58.200 0.046 0.000 1.046 121 S CB 1.142 64.356 63.200 0.023 0.000 1.004 121 S HN 0.912 nan 8.310 nan 0.000 0.483 122 G N 3.297 112.153 108.800 0.093 0.000 2.470 122 G HA2 0.640 4.600 3.960 -0.000 0.000 0.320 122 G HA3 0.640 4.600 3.960 -0.000 0.000 0.320 122 G C -0.948 173.990 174.900 0.063 0.000 1.245 122 G CA -0.673 44.498 45.100 0.117 0.000 0.935 122 G HN 0.780 nan 8.290 nan 0.000 0.476 123 E N 0.588 120.735 120.200 -0.088 0.000 2.392 123 E HA 0.404 4.754 4.350 -0.000 0.000 0.269 123 E C -0.075 176.396 176.600 -0.215 0.000 0.924 123 E CA -0.977 55.379 56.400 -0.073 0.000 0.784 123 E CB 1.460 31.143 29.700 -0.028 0.000 1.292 123 E HN 0.526 nan 8.360 nan 0.000 0.447 124 N N -0.314 118.330 118.700 -0.093 0.000 2.741 124 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 124 N C -1.178 174.246 175.510 -0.145 0.000 1.115 124 N CA 0.283 53.280 53.050 -0.089 0.000 0.724 124 N CB -1.313 37.120 38.487 -0.090 0.000 1.090 124 N HN 0.320 nan 8.380 nan 0.000 0.558 125 F N 1.136 121.067 119.950 -0.031 0.000 2.541 125 F HA 0.193 4.720 4.527 -0.000 0.000 0.378 125 F C -1.487 174.286 175.800 -0.046 0.000 1.068 125 F CA -1.702 56.259 58.000 -0.066 0.000 1.199 125 F CB 0.108 39.029 39.000 -0.131 0.000 1.091 125 F HN -0.118 nan 8.300 nan 0.000 0.555 126 P HA -0.038 nan 4.420 nan 0.000 0.262 126 P C -1.796 175.532 177.300 0.048 0.000 1.182 126 P CA -0.825 62.315 63.100 0.067 0.000 0.761 126 P CB 0.250 31.977 31.700 0.046 0.000 0.795 127 P HA -0.160 nan 4.420 nan 0.000 0.220 127 P C 0.669 177.963 177.300 -0.010 0.000 1.148 127 P CA 1.509 64.621 63.100 0.019 0.000 0.803 127 P CB 0.217 31.930 31.700 0.021 0.000 0.782 128 N N -0.547 118.142 118.700 -0.017 0.000 2.238 128 N HA 0.157 4.897 4.740 -0.000 0.000 0.222 128 N C 0.736 176.208 175.510 -0.065 0.000 1.133 128 N CA -0.138 52.889 53.050 -0.039 0.000 0.854 128 N CB -0.044 38.427 38.487 -0.028 0.000 1.041 128 N HN -0.024 nan 8.380 nan 0.000 0.510 129 G N 0.430 109.187 108.800 -0.072 0.000 2.616 129 G HA2 0.154 4.114 3.960 -0.000 0.000 0.268 129 G HA3 0.154 4.114 3.960 -0.000 0.000 0.268 129 G C -1.329 173.440 174.900 -0.217 0.000 1.213 129 G CA -0.768 44.251 45.100 -0.135 0.000 0.926 129 G HN 0.035 nan 8.290 nan 0.000 0.523 130 P HA -0.077 nan 4.420 nan 0.000 0.220 130 P C 1.876 178.952 177.300 -0.374 0.000 1.148 130 P CA 0.534 63.407 63.100 -0.379 0.000 0.803 130 P CB 0.152 31.532 31.700 -0.532 0.000 0.782 131 V N 0.015 119.668 119.914 -0.435 0.000 2.283 131 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 131 V C 2.626 178.516 176.094 -0.341 0.000 1.039 131 V CA 1.700 63.725 62.300 -0.457 0.000 1.016 131 V CB -1.068 30.274 31.823 -0.803 0.000 0.650 131 V HN 0.010 nan 8.190 nan 0.000 0.449 132 M N -0.477 118.961 119.600 -0.270 0.000 2.374 132 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 132 M C 1.761 177.980 176.300 -0.135 0.000 1.067 132 M CA 1.267 56.474 55.300 -0.155 0.000 1.103 132 M CB -0.963 31.590 32.600 -0.078 0.000 1.402 132 M HN 0.338 nan 8.290 nan 0.000 0.444 133 Q N 0.616 120.324 119.800 -0.153 0.000 2.280 133 Q HA 0.124 4.464 4.340 -0.000 0.000 0.201 133 Q C -0.094 175.815 176.000 -0.151 0.000 0.890 133 Q CA -0.004 55.720 55.803 -0.133 0.000 0.947 133 Q CB 0.133 28.802 28.738 -0.114 0.000 1.081 133 Q HN 0.473 nan 8.270 nan 0.000 0.502 134 K N 0.965 121.252 120.400 -0.189 0.000 3.148 134 K HA -0.170 4.149 4.320 -0.000 0.000 0.267 134 K C 0.108 176.602 176.600 -0.177 0.000 0.996 134 K CA 0.384 56.546 56.287 -0.208 0.000 0.737 134 K CB -0.802 31.569 32.500 -0.215 0.000 1.308 134 K HN 0.057 nan 8.250 nan 0.000 0.470 135 K N 0.396 120.686 120.400 -0.184 0.000 2.437 135 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 135 K C 0.844 177.347 176.600 -0.161 0.000 1.026 135 K CA 0.400 56.593 56.287 -0.156 0.000 1.153 135 K CB 0.674 33.081 32.500 -0.154 0.000 0.863 135 K HN 0.551 nan 8.250 nan 0.000 0.502 136 T N -1.677 112.769 114.554 -0.181 0.000 2.928 136 T HA 0.346 4.696 4.350 -0.000 0.000 0.284 136 T C 0.439 175.058 174.700 -0.133 0.000 1.008 136 T CA -0.593 61.404 62.100 -0.172 0.000 1.057 136 T CB 1.670 70.411 68.868 -0.212 0.000 1.018 136 T HN 0.055 nan 8.240 nan 0.000 0.493 137 Q N 0.740 120.473 119.800 -0.113 0.000 2.106 137 Q HA 0.466 4.806 4.340 -0.000 0.000 0.273 137 Q C 0.392 176.377 176.000 -0.025 0.000 0.853 137 Q CA -0.515 55.257 55.803 -0.051 0.000 1.118 137 Q CB 0.918 29.634 28.738 -0.037 0.000 1.240 137 Q HN 1.305 nan 8.270 nan 0.000 0.445 138 G N 0.439 109.191 108.800 -0.080 0.000 2.612 138 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 138 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 138 G C -1.463 173.405 174.900 -0.052 0.000 1.274 138 G CA -1.159 43.932 45.100 -0.016 0.000 0.849 138 G HN 0.199 nan 8.290 nan 0.000 0.595 139 W N 0.834 122.215 121.300 0.135 0.000 2.376 139 W HA 0.585 5.244 4.660 -0.000 0.000 0.322 139 W C 0.795 177.366 176.519 0.088 0.000 1.160 139 W CA -0.585 56.828 57.345 0.113 0.000 1.218 139 W CB 0.994 30.507 29.460 0.087 0.000 1.205 139 W HN 0.464 nan 8.180 nan 0.000 0.559 140 E N 2.869 123.269 120.200 0.332 0.000 2.390 140 E HA 0.145 4.495 4.350 -0.000 0.000 0.261 140 E C -1.978 174.703 176.600 0.135 0.000 1.076 140 E CA -1.643 54.875 56.400 0.196 0.000 0.905 140 E CB -0.097 29.679 29.700 0.126 0.000 0.984 140 E HN 0.001 nan 8.360 nan 0.000 0.427 141 P HA -0.051 nan 4.420 nan 0.000 0.265 141 P C -0.545 176.747 177.300 -0.014 0.000 1.187 141 P CA 0.395 63.511 63.100 0.027 0.000 0.766 141 P CB 0.535 32.248 31.700 0.021 0.000 0.820 142 S N 0.472 116.135 115.700 -0.063 0.000 2.685 142 S HA 0.726 5.196 4.470 -0.000 0.000 0.282 142 S C -0.987 173.537 174.600 -0.126 0.000 1.159 142 S CA -0.677 57.457 58.200 -0.109 0.000 0.833 142 S CB 1.404 64.489 63.200 -0.191 0.000 1.151 142 S HN 0.225 nan 8.310 nan 0.000 0.485 143 T N 1.348 115.815 114.554 -0.144 0.000 2.864 143 T HA 0.439 4.789 4.350 -0.000 0.000 0.299 143 T C -0.891 173.687 174.700 -0.203 0.000 1.011 143 T CA -0.419 61.594 62.100 -0.144 0.000 0.975 143 T CB 1.115 69.926 68.868 -0.095 0.000 0.962 143 T HN 0.701 nan 8.240 nan 0.000 0.448 144 E N 3.062 123.137 120.200 -0.208 0.000 2.289 144 E HA 0.262 4.611 4.350 -0.000 0.000 0.278 144 E C -0.344 176.137 176.600 -0.199 0.000 1.032 144 E CA -0.647 55.619 56.400 -0.223 0.000 0.854 144 E CB 0.704 30.289 29.700 -0.193 0.000 1.046 144 E HN 0.412 nan 8.360 nan 0.000 0.409 145 R N 4.058 124.443 120.500 -0.191 0.000 2.294 145 R HA 0.400 4.740 4.340 -0.000 0.000 0.319 145 R C -0.913 175.331 176.300 -0.094 0.000 0.984 145 R CA -0.702 55.319 56.100 -0.132 0.000 0.861 145 R CB 0.823 31.077 30.300 -0.076 0.000 1.104 145 R HN 0.379 nan 8.270 nan 0.000 0.451 146 L N 4.355 125.473 121.223 -0.174 0.000 2.346 146 L HA 0.628 4.968 4.340 -0.000 0.000 0.274 146 L C -0.647 176.219 176.870 -0.008 0.000 1.007 146 L CA -0.617 54.101 54.840 -0.203 0.000 0.818 146 L CB 1.287 43.058 42.059 -0.480 0.000 1.284 146 L HN 0.528 nan 8.230 nan 0.000 0.424 147 F N 0.285 120.169 119.950 -0.110 0.000 2.626 147 F HA 0.939 5.466 4.527 -0.000 0.000 0.311 147 F C -0.452 175.308 175.800 -0.066 0.000 1.088 147 F CA -1.404 56.564 58.000 -0.054 0.000 0.949 147 F CB 1.296 40.276 39.000 -0.033 0.000 1.322 147 F HN 0.494 nan 8.300 nan 0.000 0.461 148 A N 2.572 125.435 122.820 0.071 0.000 2.363 148 A HA 0.746 5.066 4.320 -0.000 0.000 0.270 148 A C -0.389 177.215 177.584 0.034 0.000 1.121 148 A CA -0.644 51.360 52.037 -0.054 0.000 0.800 148 A CB 0.640 19.631 19.000 -0.015 0.000 1.052 148 A HN 0.893 nan 8.150 nan 0.000 0.493 149 R N 2.582 123.038 120.500 -0.072 0.000 2.518 149 R HA 0.263 4.602 4.340 -0.000 0.000 0.287 149 R C -1.366 174.921 176.300 -0.023 0.000 1.135 149 R CA -0.377 55.724 56.100 0.003 0.000 0.967 149 R CB 0.719 31.026 30.300 0.011 0.000 1.212 149 R HN 0.871 nan 8.270 nan 0.000 0.422 150 D N 3.389 123.795 120.400 0.010 0.000 2.723 150 D HA -0.189 4.451 4.640 -0.000 0.000 0.236 150 D C 0.737 177.045 176.300 0.014 0.000 1.138 150 D CA 1.895 55.902 54.000 0.012 0.000 0.676 150 D CB -0.932 39.875 40.800 0.012 0.000 1.069 150 D HN 1.104 nan 8.370 nan 0.000 0.430 151 G N -1.299 107.510 108.800 0.016 0.000 2.184 151 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.264 151 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.264 151 G C 0.425 175.375 174.900 0.084 0.000 0.975 151 G CA 0.868 46.002 45.100 0.056 0.000 0.642 151 G HN 0.463 nan 8.290 nan 0.000 0.536 152 M N -0.466 119.114 119.600 -0.033 0.000 2.654 152 M HA 0.737 5.217 4.480 -0.000 0.000 0.310 152 M C -0.361 175.694 176.300 -0.409 0.000 1.211 152 M CA -1.061 54.160 55.300 -0.132 0.000 0.947 152 M CB 1.542 34.106 32.600 -0.060 0.000 1.647 152 M HN -0.023 nan 8.290 nan 0.000 0.481 153 L N 2.186 123.081 121.223 -0.548 0.000 2.307 153 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 153 L C -0.725 175.988 176.870 -0.262 0.000 1.023 153 L CA -0.280 54.276 54.840 -0.474 0.000 0.810 153 L CB 1.356 43.068 42.059 -0.579 0.000 1.231 153 L HN 0.435 nan 8.230 nan 0.000 0.423 154 I N 2.857 123.125 120.570 -0.504 0.000 2.362 154 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 154 I C 0.549 176.445 176.117 -0.368 0.000 0.994 154 I CA -0.403 60.567 61.300 -0.549 0.000 1.158 154 I CB 1.199 38.581 38.000 -1.031 0.000 1.315 154 I HN 0.603 nan 8.210 nan 0.000 0.451 155 G N 5.875 114.596 108.800 -0.133 0.000 2.448 155 G HA2 0.567 4.527 3.960 -0.000 0.000 0.324 155 G HA3 0.567 4.527 3.960 -0.000 0.000 0.324 155 G C -0.745 174.117 174.900 -0.063 0.000 1.203 155 G CA -0.555 44.526 45.100 -0.030 0.000 0.954 155 G HN 0.599 nan 8.290 nan 0.000 0.480 156 N N 0.776 119.418 118.700 -0.096 0.000 2.225 156 N HA 0.445 5.185 4.740 -0.000 0.000 0.298 156 N C -2.017 173.259 175.510 -0.391 0.000 1.076 156 N CA -0.531 52.406 53.050 -0.189 0.000 0.792 156 N CB 3.071 41.464 38.487 -0.158 0.000 1.498 156 N HN 0.454 nan 8.380 nan 0.000 0.474 157 D N 1.336 121.445 120.400 -0.485 0.000 2.890 157 D HA 0.189 4.829 4.640 -0.000 0.000 0.233 157 D C -1.321 174.623 176.300 -0.593 0.000 1.306 157 D CA -0.296 53.354 54.000 -0.583 0.000 0.929 157 D CB 0.882 41.416 40.800 -0.443 0.000 1.512 157 D HN 0.278 nan 8.370 nan 0.000 0.568 158 Y N 3.190 123.378 120.300 -0.186 0.000 2.650 158 Y HA 0.333 4.883 4.550 -0.000 0.000 0.343 158 Y C 0.822 176.600 175.900 -0.203 0.000 1.078 158 Y CA -0.578 57.424 58.100 -0.163 0.000 1.356 158 Y CB 0.204 38.604 38.460 -0.100 0.000 1.204 158 Y HN 0.143 nan 8.280 nan 0.000 0.508 159 M N 2.186 121.682 119.600 -0.174 0.000 2.359 159 M HA 0.745 5.225 4.480 -0.000 0.000 0.322 159 M C -0.123 176.235 176.300 0.098 0.000 1.166 159 M CA -0.668 54.522 55.300 -0.184 0.000 1.067 159 M CB 1.703 33.905 32.600 -0.663 0.000 1.523 159 M HN 0.555 nan 8.290 nan 0.000 0.467 160 A N 2.658 125.632 122.820 0.256 0.000 2.429 160 A HA 0.688 5.008 4.320 -0.000 0.000 0.289 160 A C -1.252 176.512 177.584 0.300 0.000 1.043 160 A CA -0.652 51.527 52.037 0.237 0.000 0.722 160 A CB 1.101 20.137 19.000 0.060 0.000 1.243 160 A HN 0.813 nan 8.150 nan 0.000 0.415 161 L N 2.661 123.961 121.223 0.129 0.000 2.276 161 L HA 0.322 4.662 4.340 -0.000 0.000 0.286 161 L C 0.367 177.299 176.870 0.103 0.000 1.061 161 L CA -0.450 54.329 54.840 -0.101 0.000 0.807 161 L CB 1.361 43.253 42.059 -0.279 0.000 1.177 161 L HN 0.701 nan 8.230 nan 0.000 0.429 162 K N 4.326 124.744 120.400 0.030 0.000 2.401 162 K HA 0.358 4.677 4.320 -0.000 0.000 0.278 162 K C -0.850 175.665 176.600 -0.141 0.000 1.018 162 K CA -0.050 56.161 56.287 -0.127 0.000 0.981 162 K CB 0.622 33.078 32.500 -0.074 0.000 0.933 162 K HN 0.413 nan 8.250 nan 0.000 0.477 163 L N 1.999 123.107 121.223 -0.191 0.000 2.334 163 L HA 0.264 4.604 4.340 -0.000 0.000 0.276 163 L C 0.316 177.115 176.870 -0.119 0.000 1.014 163 L CA -0.890 53.870 54.840 -0.134 0.000 0.815 163 L CB 1.584 43.578 42.059 -0.109 0.000 1.268 163 L HN 0.665 nan 8.230 nan 0.000 0.428 164 E N 1.649 121.791 120.200 -0.096 0.000 2.652 164 E HA 0.089 4.439 4.350 -0.000 0.000 0.255 164 E C 1.009 177.569 176.600 -0.068 0.000 0.952 164 E CA 1.177 57.534 56.400 -0.072 0.000 0.947 164 E CB 0.220 29.880 29.700 -0.067 0.000 0.912 164 E HN 0.791 nan 8.360 nan 0.000 0.489 165 G N 2.886 111.652 108.800 -0.056 0.000 2.254 165 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 165 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 165 G C 0.857 175.725 174.900 -0.053 0.000 1.003 165 G CA 0.174 45.245 45.100 -0.047 0.000 0.622 165 G HN 1.655 nan 8.290 nan 0.000 0.507 166 G N -0.739 108.012 108.800 -0.083 0.000 2.184 166 G HA2 0.293 4.253 3.960 -0.000 0.000 0.206 166 G HA3 0.293 4.253 3.960 -0.000 0.000 0.206 166 G C 1.438 176.247 174.900 -0.152 0.000 0.995 166 G CA 0.943 45.982 45.100 -0.102 0.000 0.651 166 G HN 2.034 nan 8.290 nan 0.000 0.511 167 G N -0.854 107.863 108.800 -0.137 0.000 2.611 167 G HA2 0.564 4.524 3.960 -0.000 0.000 0.273 167 G HA3 0.564 4.524 3.960 -0.000 0.000 0.273 167 G C -0.460 174.263 174.900 -0.295 0.000 1.305 167 G CA -0.147 44.888 45.100 -0.108 0.000 1.010 167 G HN 0.539 nan 8.290 nan 0.000 0.509 168 H N -2.537 116.574 119.070 0.069 0.000 2.821 168 H HA 0.451 5.007 4.556 -0.000 0.000 0.373 168 H C -1.684 173.751 175.328 0.178 0.000 1.165 168 H CA -0.414 55.694 56.048 0.100 0.000 1.154 168 H CB 2.343 32.153 29.762 0.080 0.000 1.765 168 H HN 0.481 nan 8.280 nan 0.000 0.549 169 Y N 2.924 123.327 120.300 0.172 0.000 2.326 169 Y HA 0.434 4.984 4.550 -0.000 0.000 0.329 169 Y C -1.759 174.272 175.900 0.219 0.000 0.973 169 Y CA -0.896 57.297 58.100 0.156 0.000 1.162 169 Y CB 0.499 39.018 38.460 0.098 0.000 1.147 169 Y HN 0.484 nan 8.280 nan 0.000 0.456 170 L N 5.751 126.968 121.223 -0.010 0.000 2.375 170 L HA 0.672 5.012 4.340 -0.000 0.000 0.268 170 L C -0.579 176.217 176.870 -0.124 0.000 1.058 170 L CA -0.968 53.862 54.840 -0.017 0.000 0.803 170 L CB 1.612 43.684 42.059 0.020 0.000 1.212 170 L HN 0.787 nan 8.230 nan 0.000 0.451 171 C N 1.808 121.066 119.300 -0.070 0.000 2.871 171 C HA 0.235 4.694 4.460 -0.000 0.000 0.378 171 C C -0.507 174.451 174.990 -0.054 0.000 1.052 171 C CA -0.653 58.255 59.018 -0.183 0.000 1.250 171 C CB 1.443 28.979 27.740 -0.339 0.000 1.689 171 C HN 0.930 nan 8.230 nan 0.000 0.506 172 E N 4.243 124.442 120.200 -0.002 0.000 2.167 172 E HA 0.451 4.801 4.350 -0.000 0.000 0.284 172 E C -1.048 175.660 176.600 0.180 0.000 1.016 172 E CA -0.379 56.089 56.400 0.113 0.000 0.817 172 E CB 0.556 30.354 29.700 0.163 0.000 1.080 172 E HN 0.529 nan 8.360 nan 0.000 0.397 173 F N 3.574 123.421 119.950 -0.172 0.000 2.410 173 F HA 0.305 4.832 4.527 -0.000 0.000 0.348 173 F C 0.384 176.089 175.800 -0.159 0.000 1.106 173 F CA -0.753 57.131 58.000 -0.193 0.000 1.163 173 F CB 0.965 39.819 39.000 -0.244 0.000 1.129 173 F HN 0.254 nan 8.300 nan 0.000 0.516 174 K N 2.526 122.939 120.400 0.022 0.000 2.450 174 K HA 0.576 4.896 4.320 -0.000 0.000 0.257 174 K C -0.828 175.708 176.600 -0.107 0.000 0.953 174 K CA -0.514 55.754 56.287 -0.033 0.000 0.844 174 K CB 1.839 34.328 32.500 -0.019 0.000 1.103 174 K HN 0.479 nan 8.250 nan 0.000 0.429 175 S N 1.079 116.676 115.700 -0.171 0.000 2.536 175 S HA 0.509 4.979 4.470 -0.000 0.000 0.298 175 S C -0.680 173.655 174.600 -0.442 0.000 1.083 175 S CA -0.759 57.225 58.200 -0.360 0.000 0.995 175 S CB 1.976 64.828 63.200 -0.581 0.000 1.058 175 S HN 0.440 nan 8.310 nan 0.000 0.488 176 T N 2.814 117.094 114.554 -0.456 0.000 2.840 176 T HA 0.501 4.851 4.350 -0.000 0.000 0.287 176 T C -1.484 173.038 174.700 -0.296 0.000 0.991 176 T CA -0.351 61.550 62.100 -0.331 0.000 0.964 176 T CB 0.316 69.095 68.868 -0.147 0.000 0.954 176 T HN 0.441 nan 8.240 nan 0.000 0.438 177 Y N 1.856 122.205 120.300 0.082 0.000 2.341 177 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 177 Y C 0.531 176.569 175.900 0.229 0.000 1.014 177 Y CA -1.007 57.241 58.100 0.247 0.000 1.111 177 Y CB 1.451 40.059 38.460 0.248 0.000 1.194 177 Y HN 0.375 nan 8.280 nan 0.000 0.462 178 K N 2.714 123.409 120.400 0.491 0.000 2.664 178 K HA 0.722 5.042 4.320 -0.000 0.000 0.234 178 K C -0.947 175.822 176.600 0.282 0.000 0.980 178 K CA -0.449 56.042 56.287 0.339 0.000 0.996 178 K CB 0.686 33.303 32.500 0.194 0.000 1.190 178 K HN 0.860 nan 8.250 nan 0.000 0.479 179 A N 3.065 125.966 122.820 0.135 0.000 2.406 179 A HA 0.163 4.483 4.320 -0.000 0.000 0.243 179 A C 0.426 177.975 177.584 -0.059 0.000 1.082 179 A CA -0.032 51.914 52.037 -0.152 0.000 0.786 179 A CB 0.376 18.977 19.000 -0.664 0.000 1.029 179 A HN 0.863 nan 8.150 nan 0.000 0.495 180 K N 0.028 120.377 120.400 -0.086 0.000 2.444 180 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 180 K C 0.122 176.686 176.600 -0.060 0.000 1.024 180 K CA 0.805 57.060 56.287 -0.052 0.000 1.077 180 K CB -0.089 32.383 32.500 -0.047 0.000 0.833 180 K HN 0.745 nan 8.250 nan 0.000 0.517 181 K N -0.099 120.246 120.400 -0.093 0.000 2.555 181 K HA 0.413 4.733 4.320 -0.000 0.000 0.279 181 K C -3.235 173.311 176.600 -0.090 0.000 0.986 181 K CA -2.054 54.189 56.287 -0.074 0.000 0.880 181 K CB 0.933 33.390 32.500 -0.072 0.000 1.474 181 K HN -0.349 nan 8.250 nan 0.000 0.433 182 P HA 0.065 nan 4.420 nan 0.000 0.268 182 P C -0.836 176.416 177.300 -0.079 0.000 1.205 182 P CA -0.529 62.543 63.100 -0.048 0.000 0.771 182 P CB 0.815 32.501 31.700 -0.023 0.000 0.858 183 V N 0.208 120.073 119.914 -0.082 0.000 3.160 183 V HA 0.572 4.692 4.120 -0.000 0.000 0.310 183 V C -0.344 175.724 176.094 -0.044 0.000 1.181 183 V CA -1.554 60.684 62.300 -0.104 0.000 1.047 183 V CB 2.024 33.707 31.823 -0.234 0.000 1.068 183 V HN 0.252 nan 8.190 nan 0.000 0.441 184 R N 2.150 122.622 120.500 -0.046 0.000 2.421 184 R HA 0.379 4.719 4.340 -0.000 0.000 0.305 184 R C -0.287 176.010 176.300 -0.004 0.000 1.039 184 R CA -0.162 55.924 56.100 -0.022 0.000 1.003 184 R CB 0.218 30.500 30.300 -0.030 0.000 0.959 184 R HN 0.570 nan 8.270 nan 0.000 0.427 185 M N 5.408 125.018 119.600 0.017 0.000 2.180 185 M HA 0.251 4.731 4.480 -0.000 0.000 0.358 185 M C -1.827 174.471 176.300 -0.002 0.000 1.233 185 M CA -2.877 52.438 55.300 0.025 0.000 1.114 185 M CB 0.596 33.211 32.600 0.025 0.000 1.594 185 M HN 0.406 nan 8.290 nan 0.000 0.467 186 P HA 0.332 nan 4.420 nan 0.000 0.276 186 P C 0.060 177.393 177.300 0.055 0.000 1.252 186 P CA -0.290 62.793 63.100 -0.027 0.000 0.802 186 P CB 0.740 32.358 31.700 -0.137 0.000 1.035 187 G N 0.987 109.840 108.800 0.089 0.000 2.535 187 G HA2 0.227 4.187 3.960 -0.000 0.000 0.282 187 G HA3 0.227 4.187 3.960 -0.000 0.000 0.282 187 G C -0.190 174.857 174.900 0.246 0.000 1.350 187 G CA -0.888 44.299 45.100 0.145 0.000 1.039 187 G HN 0.420 nan 8.290 nan 0.000 0.509 188 R N 0.845 121.477 120.500 0.220 0.000 2.523 188 R HA 0.119 4.459 4.340 -0.000 0.000 0.281 188 R C 0.155 176.620 176.300 0.274 0.000 0.969 188 R CA 0.750 56.983 56.100 0.220 0.000 1.093 188 R CB -0.092 30.289 30.300 0.135 0.000 0.917 188 R HN 0.875 nan 8.270 nan 0.000 0.408 189 H N -0.034 119.063 119.070 0.046 0.000 2.918 189 H HA 0.430 4.986 4.556 -0.000 0.000 0.303 189 H C -1.258 174.051 175.328 -0.032 0.000 1.380 189 H CA -1.103 54.931 56.048 -0.022 0.000 1.134 189 H CB 1.399 31.102 29.762 -0.098 0.000 1.842 189 H HN 0.536 nan 8.280 nan 0.000 0.533 190 E N 0.609 120.768 120.200 -0.069 0.000 2.317 190 E HA 0.568 4.918 4.350 -0.000 0.000 0.270 190 E C -0.745 175.775 176.600 -0.134 0.000 0.885 190 E CA -0.805 55.514 56.400 -0.134 0.000 0.760 190 E CB 3.164 32.821 29.700 -0.073 0.000 1.227 190 E HN 0.368 nan 8.360 nan 0.000 0.434 191 I N 2.113 122.581 120.570 -0.169 0.000 2.418 191 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 191 I C -0.927 175.099 176.117 -0.151 0.000 1.008 191 I CA -0.849 60.344 61.300 -0.178 0.000 1.104 191 I CB 1.551 39.427 38.000 -0.207 0.000 1.264 191 I HN 0.320 nan 8.210 nan 0.000 0.438 192 D N 7.135 127.460 120.400 -0.126 0.000 2.198 192 D HA 0.486 5.126 4.640 -0.000 0.000 0.245 192 D C -0.236 176.009 176.300 -0.093 0.000 1.079 192 D CA -0.273 53.668 54.000 -0.098 0.000 0.854 192 D CB 1.752 42.511 40.800 -0.068 0.000 1.148 192 D HN 0.350 nan 8.370 nan 0.000 0.456 193 R N 1.140 121.586 120.500 -0.090 0.000 2.795 193 R HA 0.504 4.844 4.340 -0.000 0.000 0.275 193 R C -0.225 176.051 176.300 -0.041 0.000 0.981 193 R CA -0.987 55.068 56.100 -0.075 0.000 0.917 193 R CB 2.842 33.077 30.300 -0.109 0.000 1.202 193 R HN 0.353 nan 8.270 nan 0.000 0.469 194 K N 1.969 122.362 120.400 -0.012 0.000 2.422 194 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 194 K C -1.759 174.867 176.600 0.043 0.000 0.933 194 K CA -0.831 55.470 56.287 0.024 0.000 0.798 194 K CB 1.985 34.508 32.500 0.038 0.000 1.238 194 K HN 0.369 nan 8.250 nan 0.000 0.428 195 L N 2.159 123.433 121.223 0.086 0.000 2.438 195 L HA 0.572 4.912 4.340 -0.000 0.000 0.270 195 L C -1.966 175.020 176.870 0.193 0.000 0.972 195 L CA 0.004 54.917 54.840 0.122 0.000 0.831 195 L CB 2.043 44.163 42.059 0.100 0.000 1.273 195 L HN 0.774 nan 8.230 nan 0.000 0.405 196 D N 3.769 124.276 120.400 0.177 0.000 2.879 196 D HA 0.333 4.973 4.640 -0.000 0.000 0.236 196 D C -0.902 175.513 176.300 0.192 0.000 1.171 196 D CA -0.240 53.871 54.000 0.185 0.000 0.868 196 D CB 3.082 43.961 40.800 0.130 0.000 1.598 196 D HN 0.307 nan 8.370 nan 0.000 0.497 197 V N 2.227 122.274 119.914 0.222 0.000 2.446 197 V HA 0.042 4.162 4.120 -0.000 0.000 0.276 197 V C 1.749 177.920 176.094 0.127 0.000 1.030 197 V CA 0.573 62.990 62.300 0.195 0.000 1.033 197 V CB 0.786 32.755 31.823 0.244 0.000 0.993 197 V HN 0.734 nan 8.190 nan 0.000 0.477 198 T N 0.378 114.976 114.554 0.074 0.000 3.051 198 T HA 0.168 4.518 4.350 -0.000 0.000 0.255 198 T C 0.607 175.292 174.700 -0.026 0.000 1.085 198 T CA 0.487 62.604 62.100 0.029 0.000 1.109 198 T CB 0.218 69.097 68.868 0.018 0.000 0.921 198 T HN 0.826 nan 8.240 nan 0.000 0.488 199 S N 0.914 116.583 115.700 -0.052 0.000 2.578 199 S HA 0.537 5.007 4.470 -0.000 0.000 0.272 199 S C -1.432 173.058 174.600 -0.183 0.000 1.145 199 S CA -1.056 57.044 58.200 -0.166 0.000 0.835 199 S CB 1.714 64.814 63.200 -0.166 0.000 1.104 199 S HN 0.814 nan 8.310 nan 0.000 0.458 200 H N 0.096 118.979 119.070 -0.311 0.000 3.042 200 H HA 0.547 5.103 4.556 -0.000 0.000 0.346 200 H C -1.073 174.000 175.328 -0.426 0.000 1.294 200 H CA -0.824 54.936 56.048 -0.481 0.000 1.141 200 H CB 0.621 29.849 29.762 -0.890 0.000 1.872 200 H HN 0.770 nan 8.280 nan 0.000 0.541 201 N N 0.601 119.149 118.700 -0.254 0.000 2.327 201 N HA 0.050 4.790 4.740 -0.000 0.000 0.257 201 N C 1.095 176.528 175.510 -0.128 0.000 1.281 201 N CA -0.579 52.354 53.050 -0.195 0.000 0.942 201 N CB 1.143 39.548 38.487 -0.137 0.000 1.199 201 N HN 0.776 nan 8.380 nan 0.000 0.532 202 R N -0.827 119.619 120.500 -0.090 0.000 2.091 202 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 202 R C 0.085 176.374 176.300 -0.018 0.000 1.136 202 R CA 2.060 58.136 56.100 -0.039 0.000 0.959 202 R CB -0.310 29.971 30.300 -0.031 0.000 0.856 202 R HN 0.843 nan 8.270 nan 0.000 0.437 203 D N -1.946 118.441 120.400 -0.021 0.000 2.368 203 D HA -0.075 4.565 4.640 -0.000 0.000 0.218 203 D C -0.413 175.952 176.300 0.108 0.000 1.112 203 D CA -0.407 53.618 54.000 0.041 0.000 0.834 203 D CB -0.327 40.480 40.800 0.011 0.000 0.953 203 D HN 0.274 nan 8.370 nan 0.000 0.505 204 Y N 0.260 120.485 120.300 -0.125 0.000 3.825 204 Y HA -0.301 4.249 4.550 -0.000 0.000 0.221 204 Y C 1.667 177.454 175.900 -0.188 0.000 1.195 204 Y CA 1.000 58.961 58.100 -0.232 0.000 1.699 204 Y CB -2.648 35.655 38.460 -0.262 0.000 1.531 204 Y HN 0.301 nan 8.280 nan 0.000 0.640 205 T N -5.699 108.845 114.554 -0.017 0.000 3.088 205 T HA 0.253 4.603 4.350 -0.000 0.000 0.259 205 T C 0.629 175.305 174.700 -0.042 0.000 1.122 205 T CA 0.789 62.896 62.100 0.011 0.000 1.095 205 T CB 0.331 69.214 68.868 0.025 0.000 0.930 205 T HN 0.202 nan 8.240 nan 0.000 0.508 206 S N 0.536 116.159 115.700 -0.129 0.000 2.594 206 S HA 0.705 5.175 4.470 -0.000 0.000 0.296 206 S C -1.037 173.399 174.600 -0.274 0.000 1.124 206 S CA -0.686 57.420 58.200 -0.155 0.000 1.011 206 S CB 2.116 65.250 63.200 -0.110 0.000 1.016 206 S HN 0.259 nan 8.310 nan 0.000 0.485 207 V N 3.029 122.756 119.914 -0.312 0.000 2.932 207 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 207 V C -0.900 175.083 176.094 -0.185 0.000 1.147 207 V CA -0.909 61.150 62.300 -0.401 0.000 0.951 207 V CB 2.245 33.458 31.823 -1.016 0.000 1.031 207 V HN 0.865 nan 8.190 nan 0.000 0.426 208 E N 2.922 123.053 120.200 -0.115 0.000 2.238 208 E HA 0.716 5.066 4.350 -0.000 0.000 0.267 208 E C -1.428 175.194 176.600 0.037 0.000 0.887 208 E CA -0.888 55.496 56.400 -0.026 0.000 0.769 208 E CB 2.726 32.403 29.700 -0.039 0.000 1.187 208 E HN 0.725 nan 8.360 nan 0.000 0.416 209 Q N 0.586 120.442 119.800 0.093 0.000 2.451 209 Q HA 0.658 4.998 4.340 -0.000 0.000 0.281 209 Q C -0.821 175.239 176.000 0.100 0.000 1.099 209 Q CA -1.071 54.817 55.803 0.140 0.000 0.806 209 Q CB 2.071 30.953 28.738 0.240 0.000 1.419 209 Q HN 0.747 nan 8.270 nan 0.000 0.427 210 C N -1.375 117.983 119.300 0.097 0.000 2.779 210 C HA 0.877 5.337 4.460 -0.000 0.000 0.314 210 C C -0.647 174.387 174.990 0.073 0.000 1.231 210 C CA -0.469 58.589 59.018 0.068 0.000 1.652 210 C CB 1.747 29.516 27.740 0.048 0.000 2.198 210 C HN 1.065 nan 8.230 nan 0.000 0.483 211 E N 0.764 120.992 120.200 0.047 0.000 2.331 211 E HA 0.725 5.075 4.350 -0.000 0.000 0.275 211 E C -2.014 174.603 176.600 0.029 0.000 0.895 211 E CA -0.624 55.798 56.400 0.037 0.000 0.753 211 E CB 2.285 31.999 29.700 0.022 0.000 1.216 211 E HN 0.813 nan 8.360 nan 0.000 0.434 212 I N 2.591 123.174 120.570 0.022 0.000 2.509 212 I HA 0.738 4.908 4.170 -0.000 0.000 0.293 212 I C -1.790 174.323 176.117 -0.006 0.000 1.020 212 I CA -0.406 60.906 61.300 0.021 0.000 1.088 212 I CB 1.783 39.799 38.000 0.025 0.000 1.267 212 I HN 0.551 nan 8.210 nan 0.000 0.430 213 A N 8.232 131.046 122.820 -0.009 0.000 2.402 213 A HA 0.829 5.149 4.320 -0.000 0.000 0.291 213 A C -1.370 176.177 177.584 -0.062 0.000 1.051 213 A CA -0.392 51.613 52.037 -0.054 0.000 0.716 213 A CB 0.789 19.742 19.000 -0.078 0.000 1.223 213 A HN 0.594 nan 8.150 nan 0.000 0.425 214 I N 1.930 122.442 120.570 -0.097 0.000 2.569 214 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 214 I C 0.438 176.437 176.117 -0.197 0.000 1.088 214 I CA -0.726 60.502 61.300 -0.121 0.000 1.047 214 I CB 2.117 40.079 38.000 -0.064 0.000 1.237 214 I HN 0.741 nan 8.210 nan 0.000 0.421 215 A N 6.602 129.219 122.820 -0.338 0.000 2.302 215 A HA 0.923 5.243 4.320 -0.000 0.000 0.285 215 A C -0.133 177.303 177.584 -0.246 0.000 1.105 215 A CA -0.326 51.463 52.037 -0.413 0.000 0.816 215 A CB 0.841 19.228 19.000 -1.022 0.000 1.067 215 A HN 0.934 nan 8.150 nan 0.000 0.489 216 R N 0.443 120.844 120.500 -0.165 0.000 2.747 216 R HA 0.499 4.839 4.340 -0.000 0.000 0.272 216 R C -1.282 174.959 176.300 -0.099 0.000 1.032 216 R CA -0.947 55.089 56.100 -0.107 0.000 0.896 216 R CB 0.471 30.751 30.300 -0.034 0.000 1.253 216 R HN 0.714 nan 8.270 nan 0.000 0.461 217 H N 0.215 119.303 119.070 0.031 0.000 2.690 217 H HA 0.242 4.798 4.556 -0.000 0.000 0.365 217 H C -0.022 175.331 175.328 0.041 0.000 1.142 217 H CA 0.830 56.909 56.048 0.052 0.000 1.417 217 H CB 1.146 30.930 29.762 0.036 0.000 1.446 217 H HN 0.453 nan 8.280 nan 0.000 0.599 218 S N 1.411 117.228 115.700 0.195 0.000 2.600 218 S HA 0.090 4.560 4.470 -0.000 0.000 0.265 218 S C 0.230 174.886 174.600 0.093 0.000 1.325 218 S CA -0.761 57.504 58.200 0.108 0.000 1.002 218 S CB 0.664 63.917 63.200 0.088 0.000 0.921 218 S HN 0.384 nan 8.310 nan 0.000 0.554 219 L N 0.000 121.254 121.223 0.052 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.860 54.840 0.033 0.000 0.813 219 L CB 0.000 42.071 42.059 0.020 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502