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 2w7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKNVKEITDA TKEPYNSVVA FVGGTGVVVG KNTIVTNKHI AKSNDIFKNR DATA SEQUENCE VSAHHSSKGK GGGNYDVKDI VEYPGKEDLA IVHVHETSTE GLNFNKNVSY DATA SEQUENCE TKFADGAKVK DRISVIGYPK GAQTKYKMFE STGTINHISG TFMEFDAYAQ DATA SEQUENCE PGNSGSPVLN SKHELIGILY AGSGXXESEK NFGVYFTPQL KEFIQNNIEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.642 176.600 0.070 0.000 1.382 1 E CA 0.000 56.433 56.400 0.055 0.000 0.976 1 E CB 0.000 29.736 29.700 0.060 0.000 0.812 2 K N 3.716 124.114 120.400 -0.004 0.000 2.606 2 K HA 0.313 4.634 4.320 0.002 0.000 0.196 2 K C -1.040 175.511 176.600 -0.081 0.000 1.048 2 K CA -0.384 55.842 56.287 -0.102 0.000 1.017 2 K CB 0.200 32.525 32.500 -0.291 0.000 1.413 2 K HN 0.322 nan 8.250 nan 0.000 0.568 3 N N 2.087 120.784 118.700 -0.006 0.000 2.898 3 N HA 0.160 4.901 4.740 0.002 0.000 0.245 3 N C -1.657 173.879 175.510 0.043 0.000 1.185 3 N CA -0.354 52.701 53.050 0.008 0.000 0.879 3 N CB 1.014 39.515 38.487 0.023 0.000 1.157 3 N HN -0.003 nan 8.380 nan 0.000 0.503 4 V N 3.684 123.617 119.914 0.031 0.000 2.357 4 V HA 0.486 4.607 4.120 0.002 0.000 0.284 4 V C -0.235 175.947 176.094 0.147 0.000 1.018 4 V CA -0.713 61.645 62.300 0.096 0.000 0.841 4 V CB 1.199 33.056 31.823 0.057 0.000 0.991 4 V HN 0.323 nan 8.190 nan 0.000 0.437 5 K N 3.059 123.568 120.400 0.182 0.000 2.259 5 K HA 0.463 4.785 4.320 0.002 0.000 0.252 5 K C -0.265 176.424 176.600 0.147 0.000 0.936 5 K CA -0.729 55.648 56.287 0.150 0.000 0.810 5 K CB 2.821 35.355 32.500 0.057 0.000 1.143 5 K HN 0.831 nan 8.250 nan 0.000 0.427 6 E N 3.053 123.255 120.200 0.003 0.000 2.324 6 E HA 0.066 4.417 4.350 0.002 0.000 0.271 6 E C -0.393 176.018 176.600 -0.315 0.000 1.028 6 E CA -0.475 55.689 56.400 -0.395 0.000 0.890 6 E CB 0.476 29.906 29.700 -0.451 0.000 1.004 6 E HN 0.284 nan 8.360 nan 0.000 0.431 7 I N 5.749 126.078 120.570 -0.402 0.000 2.294 7 I HA -0.005 4.166 4.170 0.002 0.000 0.295 7 I C 1.270 177.170 176.117 -0.360 0.000 1.098 7 I CA 0.208 61.247 61.300 -0.435 0.000 1.277 7 I CB 0.057 37.676 38.000 -0.635 0.000 1.434 7 I HN 0.717 nan 8.210 nan 0.000 0.498 8 T N 3.542 117.929 114.554 -0.278 0.000 3.043 8 T HA -0.027 4.324 4.350 0.002 0.000 0.263 8 T C 0.585 175.180 174.700 -0.174 0.000 1.094 8 T CA 0.940 62.915 62.100 -0.208 0.000 1.127 8 T CB -0.004 68.772 68.868 -0.153 0.000 0.905 8 T HN 0.566 nan 8.240 nan 0.000 0.490 9 D N 0.200 120.486 120.400 -0.190 0.000 2.686 9 D HA 0.484 5.125 4.640 0.002 0.000 0.249 9 D C -0.638 175.568 176.300 -0.158 0.000 1.260 9 D CA -0.340 53.577 54.000 -0.138 0.000 0.910 9 D CB 1.796 42.535 40.800 -0.103 0.000 1.323 9 D HN 0.138 nan 8.370 nan 0.000 0.561 10 A N 2.739 125.506 122.820 -0.089 0.000 2.630 10 A HA 0.215 4.536 4.320 0.002 0.000 0.290 10 A C 1.123 178.606 177.584 -0.168 0.000 1.267 10 A CA -0.197 51.805 52.037 -0.058 0.000 0.950 10 A CB 0.029 19.063 19.000 0.057 0.000 1.144 10 A HN 0.476 nan 8.150 nan 0.000 0.527 11 T N -0.286 114.169 114.554 -0.164 0.000 3.081 11 T HA 0.286 4.638 4.350 0.002 0.000 0.255 11 T C 1.019 175.588 174.700 -0.218 0.000 1.113 11 T CA 1.249 63.191 62.100 -0.263 0.000 1.082 11 T CB -0.217 68.586 68.868 -0.109 0.000 0.939 11 T HN 0.664 nan 8.240 nan 0.000 0.506 12 K N 1.427 121.760 120.400 -0.111 0.000 2.185 12 K HA 0.543 4.864 4.320 0.002 0.000 0.240 12 K C -0.249 176.288 176.600 -0.105 0.000 0.983 12 K CA -0.854 55.386 56.287 -0.079 0.000 0.873 12 K CB 0.399 32.891 32.500 -0.014 0.000 1.118 12 K HN 0.402 nan 8.250 nan 0.000 0.441 13 E N 1.500 121.594 120.200 -0.176 0.000 2.383 13 E HA 0.099 4.450 4.350 0.002 0.000 0.264 13 E C -1.603 174.664 176.600 -0.555 0.000 1.050 13 E CA -1.527 54.695 56.400 -0.296 0.000 0.896 13 E CB 0.998 30.554 29.700 -0.239 0.000 0.982 13 E HN 0.498 nan 8.360 nan 0.000 0.424 14 P HA 0.002 nan 4.420 nan 0.000 0.262 14 P C -0.020 177.026 177.300 -0.423 0.000 1.304 14 P CA 0.481 63.231 63.100 -0.584 0.000 0.859 14 P CB 0.115 31.456 31.700 -0.598 0.000 1.310 15 Y N 1.595 121.785 120.300 -0.183 0.000 2.439 15 Y HA -0.090 4.463 4.550 0.005 0.000 0.292 15 Y C 2.088 177.932 175.900 -0.093 0.000 1.130 15 Y CA 0.776 58.804 58.100 -0.121 0.000 1.254 15 Y CB -0.851 37.533 38.460 -0.126 0.000 1.000 15 Y HN 0.102 nan 8.280 nan 0.000 0.554 16 N N -0.301 118.353 118.700 -0.077 0.000 2.461 16 N HA -0.083 4.658 4.740 0.002 0.000 0.188 16 N C 0.983 176.487 175.510 -0.010 0.000 1.134 16 N CA 0.929 53.861 53.050 -0.197 0.000 0.878 16 N CB -0.554 37.661 38.487 -0.454 0.000 0.972 16 N HN 0.290 nan 8.380 nan 0.000 0.456 17 S N -1.400 114.302 115.700 0.003 0.000 2.556 17 S HA 0.201 4.672 4.470 0.002 0.000 0.216 17 S C 0.362 175.042 174.600 0.133 0.000 0.970 17 S CA -0.558 57.670 58.200 0.046 0.000 0.912 17 S CB -0.121 63.083 63.200 0.006 0.000 0.790 17 S HN -0.013 nan 8.310 nan 0.000 0.504 18 V N 3.284 123.303 119.914 0.174 0.000 2.465 18 V HA 0.588 4.709 4.120 0.002 0.000 0.279 18 V C 0.216 176.509 176.094 0.333 0.000 1.045 18 V CA -0.621 61.826 62.300 0.245 0.000 0.938 18 V CB 1.125 33.078 31.823 0.218 0.000 0.986 18 V HN 0.444 nan 8.190 nan 0.000 0.467 19 V N 2.027 122.153 119.914 0.354 0.000 2.919 19 V HA 1.000 5.121 4.120 0.002 0.000 0.316 19 V C 0.032 176.305 176.094 0.298 0.000 1.077 19 V CA -1.015 61.456 62.300 0.286 0.000 0.977 19 V CB 1.847 33.778 31.823 0.180 0.000 1.039 19 V HN 0.997 nan 8.190 nan 0.000 0.441 20 A N 2.809 125.613 122.820 -0.028 0.000 2.260 20 A HA 0.835 5.156 4.320 0.002 0.000 0.314 20 A C -0.758 176.654 177.584 -0.286 0.000 1.257 20 A CA -0.357 51.490 52.037 -0.316 0.000 0.871 20 A CB 0.040 18.515 19.000 -0.876 0.000 1.166 20 A HN 0.705 nan 8.150 nan 0.000 0.522 21 F N 1.626 121.520 119.950 -0.092 0.000 2.375 21 F HA 0.339 4.867 4.527 0.002 0.000 0.317 21 F C 1.752 177.487 175.800 -0.108 0.000 1.124 21 F CA -0.203 57.749 58.000 -0.080 0.000 1.050 21 F CB 0.956 39.949 39.000 -0.012 0.000 1.314 21 F HN 0.319 nan 8.300 nan 0.000 0.511 22 V N 0.998 120.985 119.914 0.122 0.000 2.295 22 V HA -0.205 3.916 4.120 0.002 0.000 0.246 22 V C 2.025 178.227 176.094 0.179 0.000 1.049 22 V CA 2.462 64.809 62.300 0.079 0.000 1.024 22 V CB -1.098 30.729 31.823 0.006 0.000 0.648 22 V HN 0.975 nan 8.190 nan 0.000 0.447 23 G N -2.058 106.839 108.800 0.161 0.000 2.939 23 G HA2 0.494 4.456 3.960 0.002 0.000 0.210 23 G HA3 0.494 4.456 3.960 0.002 0.000 0.210 23 G C 0.509 175.501 174.900 0.154 0.000 1.160 23 G CA 0.846 46.026 45.100 0.134 0.000 0.770 23 G HN 0.801 nan 8.290 nan 0.000 0.543 24 G N -1.111 107.809 108.800 0.200 0.000 2.539 24 G HA2 0.434 4.395 3.960 0.002 0.000 0.138 24 G HA3 0.434 4.395 3.960 0.002 0.000 0.138 24 G C -1.313 173.788 174.900 0.335 0.000 1.148 24 G CA 0.171 45.406 45.100 0.225 0.000 1.057 24 G HN 0.295 nan 8.290 nan 0.000 0.511 25 T N -0.593 114.140 114.554 0.300 0.000 2.906 25 T HA 0.767 5.118 4.350 0.002 0.000 0.295 25 T C -0.094 174.820 174.700 0.357 0.000 1.061 25 T CA 0.160 62.514 62.100 0.424 0.000 1.000 25 T CB 1.868 70.969 68.868 0.389 0.000 1.103 25 T HN 1.445 nan 8.240 nan 0.000 0.486 26 G N 0.162 109.245 108.800 0.471 0.000 2.680 26 G HA2 0.689 4.651 3.960 0.002 0.000 0.290 26 G HA3 0.689 4.651 3.960 0.002 0.000 0.290 26 G C -1.417 173.677 174.900 0.324 0.000 1.355 26 G CA -0.763 44.572 45.100 0.392 0.000 0.903 26 G HN 0.765 nan 8.290 nan 0.000 0.474 27 V N -0.289 119.787 119.914 0.270 0.000 2.555 27 V HA 0.557 4.678 4.120 0.002 0.000 0.302 27 V C 0.173 176.402 176.094 0.224 0.000 1.038 27 V CA -1.015 61.420 62.300 0.225 0.000 0.887 27 V CB 1.509 33.447 31.823 0.191 0.000 0.991 27 V HN 0.559 nan 8.190 nan 0.000 0.434 28 V N 4.766 124.809 119.914 0.215 0.000 2.470 28 V HA 0.148 4.269 4.120 0.002 0.000 0.276 28 V C 1.083 177.277 176.094 0.166 0.000 1.040 28 V CA 0.570 63.012 62.300 0.237 0.000 1.008 28 V CB 1.029 33.008 31.823 0.260 0.000 0.990 28 V HN 0.905 nan 8.190 nan 0.000 0.477 29 V N 2.231 122.203 119.914 0.098 0.000 3.151 29 V HA 0.699 4.820 4.120 0.002 0.000 0.241 29 V C 0.812 176.800 176.094 -0.177 0.000 1.173 29 V CA 0.996 63.277 62.300 -0.031 0.000 1.154 29 V CB 0.005 31.830 31.823 0.003 0.000 0.898 29 V HN 0.875 nan 8.190 nan 0.000 0.473 30 G N -0.302 108.325 108.800 -0.290 0.000 2.815 30 G HA2 0.398 4.360 3.960 0.002 0.000 0.305 30 G HA3 0.398 4.360 3.960 0.002 0.000 0.305 30 G C -1.237 173.171 174.900 -0.820 0.000 1.277 30 G CA -0.724 43.916 45.100 -0.766 0.000 0.795 30 G HN 0.255 nan 8.290 nan 0.000 0.528 31 K N 0.686 120.657 120.400 -0.714 0.000 2.430 31 K HA 0.038 4.359 4.320 0.002 0.000 0.280 31 K C 0.451 177.030 176.600 -0.035 0.000 1.063 31 K CA 0.950 57.104 56.287 -0.221 0.000 1.071 31 K CB -0.722 31.719 32.500 -0.100 0.000 0.899 31 K HN 0.619 nan 8.250 nan 0.000 0.473 32 N N 1.772 120.548 118.700 0.127 0.000 2.741 32 N HA -0.174 4.568 4.740 0.002 0.000 0.251 32 N C -1.280 174.148 175.510 -0.137 0.000 1.112 32 N CA 0.986 53.941 53.050 -0.159 0.000 0.750 32 N CB -0.678 37.712 38.487 -0.162 0.000 1.119 32 N HN 0.535 nan 8.380 nan 0.000 0.561 33 T N 1.029 115.590 114.554 0.012 0.000 2.840 33 T HA 0.637 4.988 4.350 0.002 0.000 0.287 33 T C -0.174 174.557 174.700 0.052 0.000 0.991 33 T CA -0.360 61.747 62.100 0.012 0.000 0.964 33 T CB 1.773 70.641 68.868 -0.001 0.000 0.954 33 T HN 0.083 nan 8.240 nan 0.000 0.438 34 I N 2.540 123.130 120.570 0.033 0.000 2.474 34 I HA 0.536 4.708 4.170 0.002 0.000 0.294 34 I C -0.516 175.668 176.117 0.112 0.000 1.005 34 I CA -1.154 60.230 61.300 0.140 0.000 1.113 34 I CB 2.148 40.284 38.000 0.227 0.000 1.289 34 I HN 0.256 nan 8.210 nan 0.000 0.436 35 V N 4.800 124.808 119.914 0.157 0.000 2.398 35 V HA 0.630 4.751 4.120 0.002 0.000 0.286 35 V C -0.010 176.181 176.094 0.162 0.000 1.026 35 V CA -0.026 62.363 62.300 0.149 0.000 0.868 35 V CB 1.771 33.710 31.823 0.194 0.000 0.982 35 V HN 0.888 nan 8.190 nan 0.000 0.443 36 T N 3.660 118.266 114.554 0.087 0.000 2.671 36 T HA 0.392 4.743 4.350 0.002 0.000 0.300 36 T C -0.697 174.001 174.700 -0.003 0.000 1.238 36 T CA -0.686 61.416 62.100 0.003 0.000 1.020 36 T CB 1.560 70.278 68.868 -0.250 0.000 1.503 36 T HN 0.553 nan 8.240 nan 0.000 0.497 37 N N 1.196 119.864 118.700 -0.054 0.000 2.399 37 N HA 0.334 5.075 4.740 0.002 0.000 0.250 37 N C 1.014 176.487 175.510 -0.063 0.000 1.272 37 N CA -0.186 52.864 53.050 0.001 0.000 0.928 37 N CB 0.551 39.072 38.487 0.057 0.000 1.158 37 N HN 0.517 nan 8.380 nan 0.000 0.463 38 K N 0.046 120.476 120.400 0.050 0.000 2.031 38 K HA -0.115 4.206 4.320 0.002 0.000 0.205 38 K C 1.709 178.327 176.600 0.031 0.000 1.049 38 K CA 0.942 57.260 56.287 0.051 0.000 0.939 38 K CB -0.167 32.393 32.500 0.099 0.000 0.717 38 K HN 0.606 nan 8.250 nan 0.000 0.438 39 H N 0.566 119.647 119.070 0.019 0.000 2.495 39 H HA 0.008 4.566 4.556 0.002 0.000 0.287 39 H C 1.746 177.073 175.328 -0.001 0.000 1.033 39 H CA 0.764 56.827 56.048 0.024 0.000 1.307 39 H CB -0.037 29.751 29.762 0.044 0.000 1.401 39 H HN 0.056 nan 8.280 nan 0.000 0.555 40 I N 1.719 121.863 120.570 -0.709 0.000 2.252 40 I HA -0.138 4.034 4.170 0.002 0.000 0.245 40 I C 2.840 178.741 176.117 -0.360 0.000 1.102 40 I CA 1.184 62.139 61.300 -0.574 0.000 1.385 40 I CB -1.257 36.325 38.000 -0.696 0.000 1.064 40 I HN 0.350 nan 8.210 nan 0.000 0.414 41 A N 0.661 123.311 122.820 -0.284 0.000 1.930 41 A HA -0.149 4.172 4.320 0.002 0.000 0.215 41 A C 2.374 179.958 177.584 0.000 0.000 1.176 41 A CA 1.157 53.120 52.037 -0.123 0.000 0.632 41 A CB -0.317 18.633 19.000 -0.083 0.000 0.819 41 A HN 0.290 nan 8.150 nan 0.000 0.445 42 K N 0.288 120.693 120.400 0.009 0.000 2.062 42 K HA -0.088 4.233 4.320 0.002 0.000 0.205 42 K C 2.369 179.022 176.600 0.088 0.000 1.051 42 K CA 1.540 57.861 56.287 0.057 0.000 0.941 42 K CB -0.119 32.423 32.500 0.069 0.000 0.719 42 K HN 0.621 nan 8.250 nan 0.000 0.440 43 S N 0.592 116.351 115.700 0.098 0.000 2.436 43 S HA -0.085 4.387 4.470 0.002 0.000 0.228 43 S C 1.749 176.469 174.600 0.200 0.000 1.014 43 S CA 0.777 59.070 58.200 0.154 0.000 0.950 43 S CB -0.257 63.036 63.200 0.155 0.000 0.784 43 S HN 0.252 nan 8.310 nan 0.000 0.504 44 N N 1.504 120.299 118.700 0.159 0.000 2.331 44 N HA -0.143 4.598 4.740 0.002 0.000 0.180 44 N C 1.204 176.832 175.510 0.197 0.000 1.019 44 N CA 1.339 54.510 53.050 0.202 0.000 0.881 44 N CB -0.240 38.402 38.487 0.259 0.000 0.972 44 N HN 0.463 nan 8.380 nan 0.000 0.435 45 D N 0.634 121.125 120.400 0.152 0.000 2.234 45 D HA -0.053 4.589 4.640 0.002 0.000 0.205 45 D C 1.991 178.352 176.300 0.102 0.000 0.962 45 D CA 0.608 54.678 54.000 0.117 0.000 0.855 45 D CB 0.026 40.878 40.800 0.087 0.000 0.951 45 D HN 0.560 nan 8.370 nan 0.000 0.500 46 I N -3.879 116.759 120.570 0.113 0.000 3.728 46 I HA 0.188 4.360 4.170 0.002 0.000 0.307 46 I C 0.966 177.060 176.117 -0.038 0.000 1.276 46 I CA 0.187 61.508 61.300 0.036 0.000 1.285 46 I CB -0.157 37.853 38.000 0.018 0.000 1.038 46 I HN -0.195 nan 8.210 nan 0.000 0.445 47 F N 1.585 121.562 119.950 0.044 0.000 2.731 47 F HA 0.300 4.828 4.527 0.002 0.000 0.298 47 F C 0.869 176.690 175.800 0.035 0.000 1.106 47 F CA -0.246 57.777 58.000 0.038 0.000 1.329 47 F CB 0.292 39.317 39.000 0.042 0.000 1.100 47 F HN -0.106 nan 8.300 nan 0.000 0.592 48 K N 1.411 121.925 120.400 0.190 0.000 3.148 48 K HA -0.245 4.077 4.320 0.002 0.000 0.267 48 K C -0.542 176.133 176.600 0.125 0.000 0.996 48 K CA 0.125 56.490 56.287 0.130 0.000 0.737 48 K CB -1.403 31.148 32.500 0.085 0.000 1.308 48 K HN 0.137 nan 8.250 nan 0.000 0.470 49 N N 0.662 119.443 118.700 0.136 0.000 2.482 49 N HA 0.333 5.075 4.740 0.002 0.000 0.279 49 N C -0.083 175.438 175.510 0.018 0.000 1.182 49 N CA -0.503 52.590 53.050 0.073 0.000 0.969 49 N CB 0.891 39.410 38.487 0.053 0.000 1.201 49 N HN 0.147 nan 8.380 nan 0.000 0.523 50 R N -0.288 120.189 120.500 -0.039 0.000 2.577 50 R HA 0.381 4.722 4.340 0.002 0.000 0.269 50 R C -0.303 175.893 176.300 -0.174 0.000 1.084 50 R CA -0.703 55.351 56.100 -0.077 0.000 1.163 50 R CB 0.787 31.033 30.300 -0.090 0.000 1.100 50 R HN 0.379 nan 8.270 nan 0.000 0.547 51 V N -1.529 118.266 119.914 -0.198 0.000 2.581 51 V HA 0.520 4.641 4.120 0.002 0.000 0.303 51 V C -0.304 175.687 176.094 -0.172 0.000 1.041 51 V CA -0.694 61.397 62.300 -0.348 0.000 0.907 51 V CB 1.907 33.396 31.823 -0.557 0.000 0.994 51 V HN 0.630 nan 8.190 nan 0.000 0.442 52 S N 3.255 118.814 115.700 -0.234 0.000 2.433 52 S HA 0.737 5.209 4.470 0.002 0.000 0.310 52 S C 0.174 174.749 174.600 -0.040 0.000 1.097 52 S CA -0.021 58.086 58.200 -0.154 0.000 1.103 52 S CB 0.556 63.585 63.200 -0.286 0.000 0.992 52 S HN 1.744 nan 8.310 nan 0.000 0.469 53 A N 4.661 127.501 122.820 0.033 0.000 2.396 53 A HA 0.431 4.753 4.320 0.002 0.000 0.279 53 A C 0.449 177.850 177.584 -0.305 0.000 1.165 53 A CA 0.079 52.109 52.037 -0.010 0.000 0.824 53 A CB -0.863 18.164 19.000 0.044 0.000 1.100 53 A HN 1.746 nan 8.150 nan 0.000 0.516 54 H N 0.556 119.736 119.070 0.184 0.000 2.284 54 H HA -0.244 4.314 4.556 0.003 0.000 0.322 54 H C 0.079 175.535 175.328 0.213 0.000 0.973 54 H CA 1.181 57.357 56.048 0.213 0.000 1.076 54 H CB -2.192 27.640 29.762 0.118 0.000 1.596 54 H HN 0.788 nan 8.280 nan 0.000 0.361 55 H N 1.519 120.676 119.070 0.144 0.000 2.886 55 H HA 0.342 4.899 4.556 0.002 0.000 0.329 55 H C 0.062 175.544 175.328 0.257 0.000 1.044 55 H CA 0.713 56.830 56.048 0.115 0.000 1.456 55 H CB 0.775 30.530 29.762 -0.012 0.000 1.464 55 H HN 0.776 nan 8.280 nan 0.000 0.573 56 S N 2.006 117.490 115.700 -0.360 0.000 2.720 56 S HA 0.166 4.637 4.470 0.002 0.000 0.287 56 S C 0.882 175.245 174.600 -0.395 0.000 1.168 56 S CA -0.278 57.759 58.200 -0.272 0.000 0.832 56 S CB 1.218 64.342 63.200 -0.126 0.000 1.166 56 S HN 0.607 nan 8.310 nan 0.000 0.493 57 S N -0.841 114.728 115.700 -0.218 0.000 2.489 57 S HA 0.232 4.703 4.470 0.002 0.000 0.228 57 S C 1.165 175.699 174.600 -0.111 0.000 0.995 57 S CA 0.683 58.797 58.200 -0.144 0.000 0.934 57 S CB -0.590 62.553 63.200 -0.096 0.000 0.771 57 S HN 1.362 nan 8.310 nan 0.000 0.522 58 K N 0.353 120.685 120.400 -0.114 0.000 2.586 58 K HA 0.621 4.943 4.320 0.002 0.000 0.198 58 K C 1.420 177.981 176.600 -0.065 0.000 1.170 58 K CA 0.231 56.472 56.287 -0.076 0.000 1.069 58 K CB -0.560 31.899 32.500 -0.068 0.000 0.944 58 K HN 0.355 nan 8.250 nan 0.000 0.572 59 G N 0.402 109.158 108.800 -0.073 0.000 2.411 59 G HA2 0.345 4.306 3.960 0.002 0.000 0.213 59 G HA3 0.345 4.306 3.960 0.002 0.000 0.213 59 G C 0.831 175.733 174.900 0.003 0.000 1.166 59 G CA 1.493 46.574 45.100 -0.031 0.000 0.802 59 G HN 1.639 nan 8.290 nan 0.000 0.533 60 K N -0.709 119.690 120.400 -0.001 0.000 4.685 60 K HA 0.249 4.570 4.320 0.002 0.000 0.926 60 K C 0.397 177.032 176.600 0.059 0.000 1.632 60 K CA 0.716 57.016 56.287 0.021 0.000 1.408 60 K CB -2.022 nan 32.500 nan 0.000 2.811 60 K HN 1.618 nan 8.250 nan 0.000 0.212 61 G N 0.118 108.928 108.800 0.017 0.000 2.606 61 G HA2 0.585 4.546 3.960 0.002 0.000 0.252 61 G HA3 0.585 4.546 3.960 0.002 0.000 0.252 61 G C 1.428 176.275 174.900 -0.088 0.000 1.206 61 G CA 0.362 45.434 45.100 -0.047 0.000 0.861 61 G HN 1.848 nan 8.290 nan 0.000 0.561 62 G N -1.157 107.430 108.800 -0.356 0.000 2.985 62 G HA2 0.527 4.488 3.960 0.002 0.000 0.209 62 G HA3 0.527 4.488 3.960 0.002 0.000 0.209 62 G C 0.849 175.759 174.900 0.016 0.000 1.165 62 G CA 0.818 45.817 45.100 -0.169 0.000 0.776 62 G HN 1.837 nan 8.290 nan 0.000 0.541 63 G N -0.221 108.516 108.800 -0.105 0.000 2.497 63 G HA2 -0.016 3.946 3.960 0.002 0.000 0.686 63 G HA3 -0.016 3.946 3.960 0.002 0.000 0.686 63 G C -1.404 173.229 174.900 -0.445 0.000 1.288 63 G CA -0.940 43.981 45.100 -0.298 0.000 0.899 63 G HN 0.297 nan 8.290 nan 0.000 0.608 64 N N -0.131 118.189 118.700 -0.633 0.000 2.354 64 N HA 0.617 5.358 4.740 0.002 0.000 0.287 64 N C -1.461 173.735 175.510 -0.524 0.000 1.016 64 N CA -0.309 52.474 53.050 -0.444 0.000 0.871 64 N CB 1.642 39.972 38.487 -0.262 0.000 1.299 64 N HN 0.494 nan 8.380 nan 0.000 0.482 65 Y N -0.161 120.126 120.300 -0.023 0.000 2.376 65 Y HA 0.272 4.824 4.550 0.003 0.000 0.340 65 Y C 0.303 176.189 175.900 -0.024 0.000 0.965 65 Y CA -0.955 57.147 58.100 0.003 0.000 1.078 65 Y CB 1.693 40.172 38.460 0.032 0.000 1.193 65 Y HN 0.300 nan 8.280 nan 0.000 0.452 66 D N 2.007 122.515 120.400 0.179 0.000 2.341 66 D HA 0.188 4.830 4.640 0.002 0.000 0.245 66 D C -0.448 175.944 176.300 0.154 0.000 1.106 66 D CA 0.027 54.130 54.000 0.172 0.000 0.905 66 D CB 2.035 42.972 40.800 0.227 0.000 1.202 66 D HN 0.180 nan 8.370 nan 0.000 0.426 67 V N 3.111 123.080 119.914 0.092 0.000 2.530 67 V HA 0.028 4.149 4.120 0.002 0.000 0.282 67 V C 1.572 177.632 176.094 -0.056 0.000 1.048 67 V CA -0.060 62.244 62.300 0.006 0.000 0.997 67 V CB 1.511 33.366 31.823 0.054 0.000 0.987 67 V HN 0.518 nan 8.190 nan 0.000 0.477 68 K N 2.505 122.746 120.400 -0.265 0.000 1.991 68 K HA 0.014 4.336 4.320 0.002 0.000 0.208 68 K C 0.300 176.862 176.600 -0.064 0.000 1.038 68 K CA 1.400 57.480 56.287 -0.344 0.000 0.943 68 K CB 0.290 32.498 32.500 -0.486 0.000 0.736 68 K HN 1.012 nan 8.250 nan 0.000 0.440 69 D N -1.406 118.993 120.400 -0.003 0.000 2.643 69 D HA 0.291 4.933 4.640 0.002 0.000 0.283 69 D C -1.095 175.229 176.300 0.040 0.000 1.242 69 D CA -0.683 53.345 54.000 0.046 0.000 0.863 69 D CB 0.886 41.727 40.800 0.068 0.000 1.382 69 D HN -0.002 nan 8.370 nan 0.000 0.444 70 I N -0.069 120.522 120.570 0.036 0.000 2.498 70 I HA 0.424 4.596 4.170 0.002 0.000 0.290 70 I C -0.793 175.339 176.117 0.025 0.000 1.032 70 I CA -0.805 60.502 61.300 0.012 0.000 1.073 70 I CB 2.249 40.268 38.000 0.032 0.000 1.251 70 I HN 0.257 nan 8.210 nan 0.000 0.426 71 V N 5.754 125.671 119.914 0.005 0.000 2.378 71 V HA 0.399 4.521 4.120 0.002 0.000 0.288 71 V C -0.122 176.069 176.094 0.162 0.000 1.016 71 V CA -0.770 61.576 62.300 0.077 0.000 0.840 71 V CB 1.340 33.194 31.823 0.051 0.000 0.994 71 V HN 0.649 nan 8.190 nan 0.000 0.431 72 E N 2.618 122.917 120.200 0.165 0.000 2.277 72 E HA 0.323 4.674 4.350 0.002 0.000 0.274 72 E C -1.094 175.615 176.600 0.183 0.000 1.022 72 E CA -0.710 55.787 56.400 0.163 0.000 0.853 72 E CB 1.809 31.556 29.700 0.079 0.000 1.086 72 E HN 0.680 nan 8.360 nan 0.000 0.397 73 Y N 3.655 123.908 120.300 -0.078 0.000 2.496 73 Y HA 0.066 4.618 4.550 0.003 0.000 0.334 73 Y C -1.732 174.001 175.900 -0.278 0.000 1.080 73 Y CA -1.679 56.130 58.100 -0.485 0.000 1.355 73 Y CB 0.833 38.947 38.460 -0.577 0.000 1.193 73 Y HN 0.461 nan 8.280 nan 0.000 0.523 74 P HA -0.056 nan 4.420 nan 0.000 0.222 74 P C 0.583 177.620 177.300 -0.438 0.000 1.147 74 P CA 1.153 63.973 63.100 -0.467 0.000 0.790 74 P CB 0.178 31.612 31.700 -0.443 0.000 0.780 75 G N -0.617 107.760 108.800 -0.705 0.000 2.516 75 G HA2 0.055 4.016 3.960 0.002 0.000 0.276 75 G HA3 0.055 4.016 3.960 0.002 0.000 0.276 75 G C 0.984 175.869 174.900 -0.025 0.000 1.390 75 G CA -0.345 44.594 45.100 -0.269 0.000 1.050 75 G HN -0.161 nan 8.290 nan 0.000 0.519 76 K N -0.468 119.955 120.400 0.039 0.000 2.418 76 K HA 0.135 4.457 4.320 0.002 0.000 0.195 76 K C 0.660 177.275 176.600 0.025 0.000 1.035 76 K CA 0.427 56.727 56.287 0.021 0.000 1.003 76 K CB -0.039 32.464 32.500 0.006 0.000 0.793 76 K HN 0.585 nan 8.250 nan 0.000 0.494 77 E N 1.384 121.634 120.200 0.083 0.000 2.338 77 E HA 0.091 4.442 4.350 0.002 0.000 0.272 77 E C -0.351 176.232 176.600 -0.028 0.000 1.029 77 E CA -0.157 56.229 56.400 -0.024 0.000 0.872 77 E CB 0.639 30.297 29.700 -0.069 0.000 1.015 77 E HN -0.024 nan 8.360 nan 0.000 0.417 78 D N 2.854 123.173 120.400 -0.135 0.000 2.600 78 D HA 0.120 4.762 4.640 0.002 0.000 0.226 78 D C -1.442 174.884 176.300 0.044 0.000 1.119 78 D CA -0.090 53.892 54.000 -0.030 0.000 1.051 78 D CB -0.394 40.385 40.800 -0.036 0.000 1.106 78 D HN 0.110 nan 8.370 nan 0.000 0.491 79 L N 1.816 123.075 121.223 0.060 0.000 2.441 79 L HA 0.688 5.029 4.340 0.002 0.000 0.270 79 L C -1.551 175.396 176.870 0.128 0.000 0.973 79 L CA -0.515 54.375 54.840 0.084 0.000 0.842 79 L CB 1.753 43.805 42.059 -0.011 0.000 1.239 79 L HN 0.115 nan 8.230 nan 0.000 0.406 80 A N 4.984 127.872 122.820 0.115 0.000 2.414 80 A HA 0.828 5.149 4.320 0.002 0.000 0.306 80 A C -0.969 176.665 177.584 0.084 0.000 1.054 80 A CA -0.548 51.559 52.037 0.117 0.000 0.724 80 A CB 1.296 20.328 19.000 0.052 0.000 1.267 80 A HN 0.926 nan 8.150 nan 0.000 0.418 81 I N -0.139 120.470 120.570 0.065 0.000 2.498 81 I HA 0.845 5.016 4.170 0.002 0.000 0.301 81 I C -1.014 175.010 176.117 -0.154 0.000 0.984 81 I CA -0.633 60.631 61.300 -0.059 0.000 1.204 81 I CB 1.977 39.881 38.000 -0.161 0.000 1.362 81 I HN 0.257 nan 8.210 nan 0.000 0.471 82 V N 5.346 125.154 119.914 -0.177 0.000 2.577 82 V HA 0.419 4.541 4.120 0.002 0.000 0.303 82 V C -0.739 175.208 176.094 -0.246 0.000 1.042 82 V CA -0.421 61.796 62.300 -0.139 0.000 0.872 82 V CB 1.520 33.404 31.823 0.101 0.000 0.998 82 V HN 0.820 nan 8.190 nan 0.000 0.423 83 H N 2.262 121.281 119.070 -0.085 0.000 2.467 83 H HA 0.702 5.259 4.556 0.002 0.000 0.331 83 H C -0.108 175.065 175.328 -0.258 0.000 1.120 83 H CA -0.709 55.230 56.048 -0.181 0.000 1.270 83 H CB 1.923 31.580 29.762 -0.175 0.000 1.466 83 H HN 0.610 nan 8.280 nan 0.000 0.504 84 V N -0.250 119.513 119.914 -0.252 0.000 2.769 84 V HA 0.276 4.397 4.120 0.002 0.000 0.312 84 V C 0.165 176.051 176.094 -0.346 0.000 1.058 84 V CA -1.156 60.936 62.300 -0.346 0.000 0.952 84 V CB 1.702 33.189 31.823 -0.560 0.000 1.019 84 V HN 0.767 nan 8.190 nan 0.000 0.445 85 H N 2.774 121.799 119.070 -0.074 0.000 2.929 85 H HA 0.136 4.693 4.556 0.002 0.000 0.317 85 H C 0.997 176.331 175.328 0.009 0.000 1.031 85 H CA 0.859 56.894 56.048 -0.023 0.000 1.466 85 H CB 1.149 30.926 29.762 0.026 0.000 1.482 85 H HN 0.967 nan 8.280 nan 0.000 0.561 86 E N 1.598 121.865 120.200 0.111 0.000 2.358 86 E HA -0.017 4.335 4.350 0.002 0.000 0.195 86 E C -0.179 176.595 176.600 0.291 0.000 1.010 86 E CA 0.334 56.799 56.400 0.107 0.000 0.856 86 E CB 0.206 29.963 29.700 0.095 0.000 0.795 86 E HN 0.244 nan 8.360 nan 0.000 0.504 87 T N 2.103 116.816 114.554 0.265 0.000 2.744 87 T HA 0.246 4.597 4.350 0.002 0.000 0.291 87 T C -0.018 174.821 174.700 0.232 0.000 0.957 87 T CA -0.417 61.829 62.100 0.242 0.000 1.002 87 T CB 1.458 70.402 68.868 0.128 0.000 0.919 87 T HN 0.265 nan 8.240 nan 0.000 0.468 88 S N 1.947 117.750 115.700 0.172 0.000 2.655 88 S HA 0.199 4.671 4.470 0.002 0.000 0.265 88 S C 1.528 176.099 174.600 -0.049 0.000 1.240 88 S CA -0.370 57.788 58.200 -0.070 0.000 0.986 88 S CB 0.535 63.490 63.200 -0.408 0.000 0.985 88 S HN 0.740 nan 8.310 nan 0.000 0.562 89 T N -2.029 112.474 114.554 -0.085 0.000 3.160 89 T HA 0.168 4.520 4.350 0.002 0.000 0.257 89 T C 0.718 175.384 174.700 -0.056 0.000 1.147 89 T CA 0.530 62.595 62.100 -0.059 0.000 1.064 89 T CB -0.551 68.281 68.868 -0.061 0.000 0.949 89 T HN 0.755 nan 8.240 nan 0.000 0.526 90 E N 0.674 120.832 120.200 -0.071 0.000 2.431 90 E HA 0.404 4.755 4.350 0.002 0.000 0.200 90 E C 1.582 178.168 176.600 -0.023 0.000 0.995 90 E CA 0.222 56.592 56.400 -0.051 0.000 0.915 90 E CB 0.237 29.897 29.700 -0.068 0.000 0.930 90 E HN 0.525 nan 8.360 nan 0.000 0.496 91 G N 0.867 109.662 108.800 -0.009 0.000 2.159 91 G HA2 -0.193 3.769 3.960 0.002 0.000 0.227 91 G HA3 -0.193 3.769 3.960 0.002 0.000 0.227 91 G C -0.066 174.866 174.900 0.053 0.000 0.986 91 G CA -0.505 44.609 45.100 0.023 0.000 0.651 91 G HN 0.060 nan 8.290 nan 0.000 0.523 92 L N 1.551 122.807 121.223 0.054 0.000 2.416 92 L HA 0.308 4.649 4.340 0.002 0.000 0.272 92 L C 0.740 177.764 176.870 0.258 0.000 1.161 92 L CA -0.158 54.754 54.840 0.119 0.000 0.845 92 L CB 0.736 42.847 42.059 0.087 0.000 1.119 92 L HN 0.343 nan 8.230 nan 0.000 0.464 93 N N 2.223 121.055 118.700 0.219 0.000 2.472 93 N HA -0.020 4.721 4.740 0.002 0.000 0.277 93 N C 0.869 176.520 175.510 0.234 0.000 1.081 93 N CA -0.205 52.984 53.050 0.232 0.000 0.973 93 N CB 0.906 39.471 38.487 0.131 0.000 1.105 93 N HN 0.509 nan 8.380 nan 0.000 0.470 94 F N 4.812 124.747 119.950 -0.026 0.000 2.095 94 F HA -0.153 4.375 4.527 0.002 0.000 0.298 94 F C 1.365 177.088 175.800 -0.127 0.000 1.104 94 F CA 1.672 59.439 58.000 -0.390 0.000 1.232 94 F CB 0.139 38.773 39.000 -0.610 0.000 0.987 94 F HN 0.611 nan 8.300 nan 0.000 0.475 95 N N -0.346 118.379 118.700 0.041 0.000 2.467 95 N HA -0.034 4.707 4.740 0.002 0.000 0.184 95 N C 1.019 176.472 175.510 -0.096 0.000 1.106 95 N CA 0.379 53.433 53.050 0.006 0.000 0.892 95 N CB -0.015 38.584 38.487 0.187 0.000 0.969 95 N HN 0.279 nan 8.380 nan 0.000 0.454 96 K N -0.086 120.280 120.400 -0.057 0.000 2.393 96 K HA 0.189 4.510 4.320 0.002 0.000 0.193 96 K C 0.388 176.949 176.600 -0.066 0.000 1.026 96 K CA 0.296 56.551 56.287 -0.052 0.000 1.064 96 K CB 0.421 32.923 32.500 0.003 0.000 0.833 96 K HN 0.209 nan 8.250 nan 0.000 0.521 97 N N 0.579 119.218 118.700 -0.100 0.000 2.159 97 N HA 0.026 4.768 4.740 0.002 0.000 0.217 97 N C -0.071 175.404 175.510 -0.059 0.000 1.223 97 N CA 0.217 53.254 53.050 -0.021 0.000 0.896 97 N CB 1.493 40.027 38.487 0.079 0.000 1.064 97 N HN -0.033 nan 8.380 nan 0.000 0.518 98 V N -1.053 118.700 119.914 -0.269 0.000 3.113 98 V HA 0.775 4.896 4.120 0.002 0.000 0.316 98 V C 0.230 176.123 176.094 -0.335 0.000 1.125 98 V CA -0.849 61.283 62.300 -0.281 0.000 1.026 98 V CB 1.644 33.191 31.823 -0.459 0.000 1.080 98 V HN 0.092 nan 8.190 nan 0.000 0.444 99 S N 0.601 116.135 115.700 -0.277 0.000 2.638 99 S HA 0.708 5.180 4.470 0.002 0.000 0.298 99 S C -0.967 173.509 174.600 -0.207 0.000 1.111 99 S CA -0.713 57.279 58.200 -0.346 0.000 1.027 99 S CB 1.150 64.209 63.200 -0.235 0.000 1.064 99 S HN 0.730 nan 8.310 nan 0.000 0.525 100 Y N 0.676 120.921 120.300 -0.092 0.000 2.341 100 Y HA 0.340 4.891 4.550 0.001 0.000 0.340 100 Y C 0.955 176.780 175.900 -0.125 0.000 0.997 100 Y CA -1.037 57.008 58.100 -0.093 0.000 1.149 100 Y CB 1.039 39.448 38.460 -0.085 0.000 1.171 100 Y HN 0.548 nan 8.280 nan 0.000 0.494 101 T N 3.062 117.626 114.554 0.017 0.000 2.907 101 T HA 0.345 4.696 4.350 0.002 0.000 0.298 101 T C 0.395 174.976 174.700 -0.198 0.000 1.017 101 T CA -0.596 61.460 62.100 -0.073 0.000 1.118 101 T CB 0.556 69.397 68.868 -0.045 0.000 0.948 101 T HN 0.689 nan 8.240 nan 0.000 0.531 102 K N 2.658 122.963 120.400 -0.159 0.000 2.118 102 K HA 0.617 4.938 4.320 0.002 0.000 0.267 102 K C -0.299 176.200 176.600 -0.169 0.000 0.991 102 K CA -0.554 55.610 56.287 -0.206 0.000 0.916 102 K CB 0.268 32.727 32.500 -0.069 0.000 1.041 102 K HN 0.625 nan 8.250 nan 0.000 0.455 103 F N -0.024 119.955 119.950 0.048 0.000 2.368 103 F HA 0.533 5.060 4.527 -0.000 0.000 0.308 103 F C 1.170 176.988 175.800 0.030 0.000 1.198 103 F CA -0.239 57.791 58.000 0.050 0.000 1.130 103 F CB 1.704 40.729 39.000 0.041 0.000 1.300 103 F HN 0.573 nan 8.300 nan 0.000 0.537 104 A N 1.355 124.324 122.820 0.249 0.000 3.277 104 A HA 0.190 4.511 4.320 0.002 0.000 0.281 104 A C -1.415 176.223 177.584 0.089 0.000 1.179 104 A CA -0.798 51.318 52.037 0.132 0.000 0.879 104 A CB -0.332 18.738 19.000 0.116 0.000 1.374 104 A HN 0.641 nan 8.150 nan 0.000 0.590 105 D N 1.410 121.859 120.400 0.081 0.000 2.317 105 D HA 0.416 5.057 4.640 0.002 0.000 0.252 105 D C 0.763 177.108 176.300 0.075 0.000 1.174 105 D CA 0.461 54.501 54.000 0.066 0.000 0.866 105 D CB 1.649 42.485 40.800 0.060 0.000 1.127 105 D HN 0.221 nan 8.370 nan 0.000 0.467 106 G N 2.216 111.079 108.800 0.105 0.000 3.197 106 G HA2 0.485 4.446 3.960 0.002 0.000 0.167 106 G HA3 0.485 4.446 3.960 0.002 0.000 0.167 106 G C -0.291 174.722 174.900 0.188 0.000 1.914 106 G CA 0.405 45.596 45.100 0.152 0.000 0.956 106 G HN 0.827 nan 8.290 nan 0.000 0.480 107 A N -1.951 121.052 122.820 0.305 0.000 2.569 107 A HA 0.804 5.125 4.320 0.002 0.000 0.290 107 A C -0.845 176.788 177.584 0.082 0.000 1.136 107 A CA -0.602 51.550 52.037 0.192 0.000 0.710 107 A CB 1.661 20.815 19.000 0.257 0.000 1.303 107 A HN 0.441 nan 8.150 nan 0.000 0.413 108 K N -0.218 120.203 120.400 0.034 0.000 2.400 108 K HA 0.620 4.941 4.320 0.002 0.000 0.246 108 K C -1.027 175.565 176.600 -0.014 0.000 0.995 108 K CA -0.838 55.446 56.287 -0.006 0.000 0.840 108 K CB 2.278 34.781 32.500 0.005 0.000 1.293 108 K HN 0.437 nan 8.250 nan 0.000 0.445 109 V N 2.735 122.633 119.914 -0.027 0.000 2.673 109 V HA -0.022 4.099 4.120 0.002 0.000 0.303 109 V C 0.670 176.770 176.094 0.011 0.000 1.046 109 V CA 0.526 62.821 62.300 -0.008 0.000 1.126 109 V CB 0.607 32.425 31.823 -0.010 0.000 0.934 109 V HN 0.837 nan 8.190 nan 0.000 0.487 110 K N 0.983 121.398 120.400 0.025 0.000 3.493 110 K HA -0.130 4.191 4.320 0.002 0.000 0.295 110 K C -0.072 176.541 176.600 0.021 0.000 1.356 110 K CA 0.933 57.235 56.287 0.026 0.000 0.942 110 K CB -1.177 31.336 32.500 0.021 0.000 1.365 110 K HN 0.864 nan 8.250 nan 0.000 0.472 111 D N 1.210 121.621 120.400 0.019 0.000 2.382 111 D HA 0.084 4.725 4.640 0.002 0.000 0.245 111 D C 0.206 176.512 176.300 0.010 0.000 1.120 111 D CA 0.007 54.014 54.000 0.012 0.000 0.890 111 D CB 0.613 41.421 40.800 0.012 0.000 1.201 111 D HN 0.018 nan 8.370 nan 0.000 0.433 112 R N 1.922 122.422 120.500 0.000 0.000 2.340 112 R HA 0.424 4.766 4.340 0.002 0.000 0.300 112 R C 0.035 176.322 176.300 -0.022 0.000 1.069 112 R CA -0.411 55.687 56.100 -0.004 0.000 0.984 112 R CB 0.184 30.481 30.300 -0.005 0.000 1.003 112 R HN 0.448 nan 8.270 nan 0.000 0.459 113 I N -2.040 118.512 120.570 -0.030 0.000 3.042 113 I HA 0.530 4.701 4.170 0.002 0.000 0.310 113 I C -0.300 175.783 176.117 -0.058 0.000 1.117 113 I CA -0.782 60.477 61.300 -0.069 0.000 1.003 113 I CB 2.330 40.245 38.000 -0.142 0.000 1.228 113 I HN 0.138 nan 8.210 nan 0.000 0.443 114 S N 1.677 117.338 115.700 -0.066 0.000 2.502 114 S HA 0.723 5.195 4.470 0.002 0.000 0.304 114 S C -0.784 173.776 174.600 -0.067 0.000 1.097 114 S CA -0.611 57.574 58.200 -0.026 0.000 1.045 114 S CB 1.941 65.163 63.200 0.037 0.000 1.019 114 S HN 0.464 nan 8.310 nan 0.000 0.481 115 V N 4.807 124.699 119.914 -0.037 0.000 2.347 115 V HA 0.494 4.615 4.120 0.002 0.000 0.280 115 V C -0.549 175.574 176.094 0.048 0.000 1.021 115 V CA -0.431 61.851 62.300 -0.030 0.000 0.847 115 V CB 0.827 32.638 31.823 -0.019 0.000 0.990 115 V HN 0.753 nan 8.190 nan 0.000 0.444 116 I N 4.561 125.163 120.570 0.053 0.000 2.389 116 I HA 0.844 5.015 4.170 0.002 0.000 0.288 116 I C 0.681 176.828 176.117 0.050 0.000 0.999 116 I CA 0.045 61.390 61.300 0.074 0.000 1.129 116 I CB 1.690 39.756 38.000 0.111 0.000 1.288 116 I HN 0.772 nan 8.210 nan 0.000 0.444 117 G N 4.359 113.159 108.800 0.001 0.000 2.578 117 G HA2 0.442 4.404 3.960 0.002 0.000 0.302 117 G HA3 0.442 4.404 3.960 0.002 0.000 0.302 117 G C -1.914 172.890 174.900 -0.159 0.000 1.243 117 G CA -0.338 44.758 45.100 -0.007 0.000 0.843 117 G HN 0.309 nan 8.290 nan 0.000 0.486 118 Y N 1.865 122.318 120.300 0.256 0.000 2.658 118 Y HA 0.394 4.946 4.550 0.003 0.000 0.362 118 Y C -2.141 173.889 175.900 0.217 0.000 1.017 118 Y CA -1.884 56.393 58.100 0.295 0.000 1.134 118 Y CB 1.679 40.345 38.460 0.344 0.000 1.144 118 Y HN 0.169 nan 8.280 nan 0.000 0.655 119 P HA 0.049 nan 4.420 nan 0.000 0.276 119 P C -0.398 176.937 177.300 0.058 0.000 1.243 119 P CA -0.142 63.016 63.100 0.096 0.000 0.768 119 P CB 0.947 32.627 31.700 -0.035 0.000 0.856 120 K N 2.036 122.453 120.400 0.028 0.000 3.278 120 K HA -0.177 4.144 4.320 0.002 0.000 0.270 120 K C 1.315 177.884 176.600 -0.052 0.000 0.955 120 K CA 0.461 56.740 56.287 -0.014 0.000 0.723 120 K CB -1.830 30.650 32.500 -0.033 0.000 1.382 120 K HN 0.771 nan 8.250 nan 0.000 0.461 121 G N 0.281 109.021 108.800 -0.101 0.000 2.448 121 G HA2 -0.105 3.857 3.960 0.002 0.000 0.218 121 G HA3 -0.105 3.857 3.960 0.002 0.000 0.218 121 G C 1.469 175.761 174.900 -1.014 0.000 1.135 121 G CA 0.653 45.510 45.100 -0.404 0.000 0.784 121 G HN 0.531 nan 8.290 nan 0.000 0.543 122 A N 0.104 122.532 122.820 -0.653 0.000 2.015 122 A HA 0.030 4.351 4.320 0.002 0.000 0.219 122 A C 2.259 179.707 177.584 -0.227 0.000 1.163 122 A CA 1.736 53.513 52.037 -0.432 0.000 0.646 122 A CB -0.123 18.783 19.000 -0.156 0.000 0.806 122 A HN 0.382 nan 8.150 nan 0.000 0.448 123 Q N -1.204 118.499 119.800 -0.162 0.000 2.391 123 Q HA 0.021 4.362 4.340 0.002 0.000 0.211 123 Q C 1.780 177.763 176.000 -0.029 0.000 0.908 123 Q CA 1.330 57.093 55.803 -0.066 0.000 0.920 123 Q CB 0.193 28.909 28.738 -0.037 0.000 1.056 123 Q HN 0.758 nan 8.270 nan 0.000 0.523 124 T N -3.932 110.603 114.554 -0.032 0.000 3.086 124 T HA 0.256 4.607 4.350 0.002 0.000 0.250 124 T C 0.932 175.679 174.700 0.079 0.000 1.074 124 T CA 0.398 62.540 62.100 0.070 0.000 0.988 124 T CB -0.099 68.891 68.868 0.202 0.000 0.988 124 T HN 0.189 nan 8.240 nan 0.000 0.530 125 K N 0.373 120.782 120.400 0.015 0.000 3.077 125 K HA -0.245 4.077 4.320 0.002 0.000 0.264 125 K C 0.440 177.231 176.600 0.319 0.000 1.008 125 K CA 1.132 57.497 56.287 0.130 0.000 0.740 125 K CB -3.250 29.348 32.500 0.164 0.000 1.273 125 K HN 0.864 nan 8.250 nan 0.000 0.477 126 Y N -2.107 118.318 120.300 0.209 0.000 3.178 126 Y HA -0.237 4.314 4.550 0.002 0.000 0.200 126 Y C 0.661 176.859 175.900 0.497 0.000 1.427 126 Y CA 1.136 59.418 58.100 0.305 0.000 1.250 126 Y CB -1.960 36.515 38.460 0.026 0.000 1.421 126 Y HN 0.693 nan 8.280 nan 0.000 0.506 127 K N 0.657 121.306 120.400 0.415 0.000 2.326 127 K HA 0.369 4.690 4.320 0.002 0.000 0.275 127 K C 0.559 177.207 176.600 0.080 0.000 1.018 127 K CA -0.507 55.868 56.287 0.146 0.000 0.962 127 K CB 0.776 33.204 32.500 -0.119 0.000 0.953 127 K HN 0.336 nan 8.250 nan 0.000 0.475 128 M N 3.666 123.153 119.600 -0.189 0.000 2.185 128 M HA 0.260 4.742 4.480 0.002 0.000 0.357 128 M C -1.407 174.579 176.300 -0.523 0.000 1.260 128 M CA -0.091 54.953 55.300 -0.427 0.000 1.124 128 M CB 0.311 32.685 32.600 -0.376 0.000 1.600 128 M HN 0.421 nan 8.290 nan 0.000 0.467 129 F N 2.550 122.405 119.950 -0.159 0.000 2.532 129 F HA 0.400 4.928 4.527 0.002 0.000 0.321 129 F C -0.071 175.702 175.800 -0.045 0.000 1.089 129 F CA -0.675 57.283 58.000 -0.069 0.000 0.926 129 F CB 1.688 40.683 39.000 -0.008 0.000 1.168 129 F HN 0.501 nan 8.300 nan 0.000 0.459 130 E N 1.541 121.838 120.200 0.161 0.000 2.166 130 E HA 0.465 4.817 4.350 0.002 0.000 0.275 130 E C -1.315 175.378 176.600 0.155 0.000 0.941 130 E CA -0.390 56.098 56.400 0.147 0.000 0.784 130 E CB 1.524 31.308 29.700 0.141 0.000 1.115 130 E HN 0.505 nan 8.360 nan 0.000 0.399 131 S N 3.082 118.861 115.700 0.132 0.000 2.561 131 S HA 0.406 4.877 4.470 0.002 0.000 0.303 131 S C -0.702 173.951 174.600 0.090 0.000 1.110 131 S CA -0.640 57.635 58.200 0.124 0.000 1.034 131 S CB 1.147 64.437 63.200 0.151 0.000 1.010 131 S HN 0.576 nan 8.310 nan 0.000 0.482 132 T N 1.929 116.531 114.554 0.081 0.000 2.929 132 T HA 0.905 5.257 4.350 0.002 0.000 0.284 132 T C 0.527 175.265 174.700 0.064 0.000 1.014 132 T CA -0.197 61.936 62.100 0.056 0.000 1.051 132 T CB 1.396 70.293 68.868 0.047 0.000 1.028 132 T HN 0.968 nan 8.240 nan 0.000 0.485 133 G N 0.592 109.422 108.800 0.049 0.000 2.500 133 G HA2 0.609 4.571 3.960 0.002 0.000 0.299 133 G HA3 0.609 4.571 3.960 0.002 0.000 0.299 133 G C -1.393 173.541 174.900 0.057 0.000 1.242 133 G CA -0.775 44.368 45.100 0.072 0.000 0.859 133 G HN 0.904 nan 8.290 nan 0.000 0.481 134 T N 0.617 115.224 114.554 0.088 0.000 2.952 134 T HA 0.512 4.864 4.350 0.002 0.000 0.305 134 T C -0.259 174.514 174.700 0.122 0.000 1.064 134 T CA -0.320 61.826 62.100 0.076 0.000 1.008 134 T CB 1.653 70.556 68.868 0.059 0.000 1.078 134 T HN 0.526 nan 8.240 nan 0.000 0.459 135 I N 3.065 123.695 120.570 0.101 0.000 2.517 135 I HA 0.145 4.316 4.170 0.002 0.000 0.285 135 I C 0.950 177.129 176.117 0.103 0.000 1.106 135 I CA -0.030 61.346 61.300 0.127 0.000 1.402 135 I CB 0.382 38.429 38.000 0.078 0.000 1.399 135 I HN 0.741 nan 8.210 nan 0.000 0.535 136 N N 2.870 121.648 118.700 0.129 0.000 2.415 136 N HA 0.033 4.774 4.740 0.002 0.000 0.174 136 N C -0.191 175.433 175.510 0.189 0.000 1.048 136 N CA 0.084 53.212 53.050 0.131 0.000 0.895 136 N CB 0.303 38.865 38.487 0.124 0.000 1.036 136 N HN 0.564 nan 8.380 nan 0.000 0.449 137 H N -0.311 118.801 119.070 0.070 0.000 3.026 137 H HA 0.485 5.043 4.556 0.003 0.000 0.352 137 H C -1.786 173.565 175.328 0.038 0.000 1.090 137 H CA -0.599 55.502 56.048 0.088 0.000 1.268 137 H CB 0.993 30.873 29.762 0.196 0.000 1.816 137 H HN -0.141 nan 8.280 nan 0.000 0.518 138 I N 3.820 124.139 120.570 -0.419 0.000 2.447 138 I HA 0.317 4.488 4.170 0.002 0.000 0.287 138 I C -0.598 175.258 176.117 -0.435 0.000 1.023 138 I CA -0.530 60.535 61.300 -0.392 0.000 1.083 138 I CB 1.923 39.627 38.000 -0.493 0.000 1.245 138 I HN 0.507 nan 8.210 nan 0.000 0.434 139 S N 4.741 120.373 115.700 -0.114 0.000 2.746 139 S HA 0.652 5.124 4.470 0.002 0.000 0.273 139 S C 0.430 175.089 174.600 0.098 0.000 1.172 139 S CA 0.265 58.470 58.200 0.007 0.000 1.116 139 S CB 0.648 63.970 63.200 0.203 0.000 1.057 139 S HN 1.118 nan 8.310 nan 0.000 0.483 140 G N 4.041 112.862 108.800 0.036 0.000 2.677 140 G HA2 -0.371 3.590 3.960 0.002 0.000 0.321 140 G HA3 -0.371 3.590 3.960 0.002 0.000 0.321 140 G C 1.063 176.082 174.900 0.198 0.000 1.181 140 G CA 0.991 46.153 45.100 0.103 0.000 0.965 140 G HN 1.137 nan 8.290 nan 0.000 0.548 141 T N 0.339 115.022 114.554 0.214 0.000 3.086 141 T HA 0.473 4.825 4.350 0.002 0.000 0.250 141 T C 0.362 175.241 174.700 0.297 0.000 1.074 141 T CA 0.789 63.037 62.100 0.247 0.000 0.988 141 T CB -0.253 68.704 68.868 0.149 0.000 0.988 141 T HN 0.512 nan 8.240 nan 0.000 0.530 142 F N 3.284 123.320 119.950 0.144 0.000 2.422 142 F HA 0.666 5.194 4.527 0.003 0.000 0.333 142 F C -0.446 175.466 175.800 0.188 0.000 1.095 142 F CA -1.290 56.819 58.000 0.181 0.000 1.038 142 F CB 1.096 40.184 39.000 0.147 0.000 1.156 142 F HN 0.122 nan 8.300 nan 0.000 0.483 143 M N 4.031 123.253 119.600 -0.629 0.000 2.531 143 M HA 0.538 5.019 4.480 0.002 0.000 0.286 143 M C -1.955 173.961 176.300 -0.640 0.000 1.232 143 M CA -0.751 54.273 55.300 -0.460 0.000 0.877 143 M CB 2.370 34.954 32.600 -0.027 0.000 1.726 143 M HN 0.627 nan 8.290 nan 0.000 0.463 144 E N 2.443 122.520 120.200 -0.205 0.000 2.238 144 E HA 0.743 5.094 4.350 0.002 0.000 0.267 144 E C -2.098 174.519 176.600 0.027 0.000 0.887 144 E CA -0.642 55.687 56.400 -0.118 0.000 0.769 144 E CB 2.130 31.933 29.700 0.172 0.000 1.187 144 E HN 0.669 nan 8.360 nan 0.000 0.416 145 F N 0.991 120.905 119.950 -0.061 0.000 2.631 145 F HA 0.396 4.925 4.527 0.004 0.000 0.308 145 F C -0.130 175.629 175.800 -0.069 0.000 1.097 145 F CA -1.066 56.906 58.000 -0.048 0.000 0.952 145 F CB 0.929 39.902 39.000 -0.046 0.000 1.307 145 F HN 0.211 nan 8.300 nan 0.000 0.450 146 D N 0.511 121.009 120.400 0.164 0.000 2.424 146 D HA 0.319 4.961 4.640 0.002 0.000 0.220 146 D C 0.285 176.658 176.300 0.122 0.000 1.150 146 D CA -0.104 53.934 54.000 0.064 0.000 0.831 146 D CB 0.042 40.872 40.800 0.049 0.000 0.981 146 D HN 0.794 nan 8.370 nan 0.000 0.500 147 A N 0.539 123.499 122.820 0.234 0.000 2.477 147 A HA 0.255 4.577 4.320 0.002 0.000 0.246 147 A C -0.456 177.235 177.584 0.179 0.000 1.078 147 A CA -0.523 51.639 52.037 0.208 0.000 0.770 147 A CB -0.119 19.003 19.000 0.205 0.000 1.011 147 A HN 0.384 nan 8.150 nan 0.000 0.494 148 Y N 1.867 122.191 120.300 0.039 0.000 2.526 148 Y HA 0.331 4.882 4.550 0.002 0.000 0.330 148 Y C 0.442 176.345 175.900 0.006 0.000 1.156 148 Y CA 0.986 59.085 58.100 -0.001 0.000 1.419 148 Y CB 0.257 38.706 38.460 -0.019 0.000 1.250 148 Y HN 0.870 nan 8.280 nan 0.000 0.540 149 A N 6.445 128.936 122.820 -0.548 0.000 2.455 149 A HA 0.599 4.920 4.320 0.002 0.000 0.300 149 A C -1.363 175.919 177.584 -0.502 0.000 1.040 149 A CA -0.856 50.965 52.037 -0.361 0.000 0.697 149 A CB 1.509 20.413 19.000 -0.159 0.000 1.265 149 A HN 0.790 nan 8.150 nan 0.000 0.407 150 Q N 1.883 121.502 119.800 -0.303 0.000 2.399 150 Q HA 0.577 4.919 4.340 0.002 0.000 0.276 150 Q C -2.687 173.263 176.000 -0.084 0.000 1.098 150 Q CA -2.150 53.526 55.803 -0.210 0.000 0.827 150 Q CB 2.819 31.459 28.738 -0.162 0.000 1.386 150 Q HN 0.544 nan 8.270 nan 0.000 0.443 151 P HA 0.183 nan 4.420 nan 0.000 0.282 151 P C -0.177 177.150 177.300 0.044 0.000 1.262 151 P CA 0.361 63.468 63.100 0.011 0.000 0.773 151 P CB 1.346 33.050 31.700 0.007 0.000 0.879 152 G N 3.929 112.787 108.800 0.096 0.000 4.205 152 G HA2 -0.153 3.808 3.960 0.002 0.000 0.200 152 G HA3 -0.153 3.808 3.960 0.002 0.000 0.200 152 G C 0.765 175.766 174.900 0.168 0.000 1.190 152 G CA -0.303 44.880 45.100 0.137 0.000 0.861 152 G HN 0.445 nan 8.290 nan 0.000 0.326 153 N N 1.668 120.438 118.700 0.117 0.000 2.314 153 N HA 0.200 4.941 4.740 0.002 0.000 0.200 153 N C 0.294 175.889 175.510 0.142 0.000 1.135 153 N CA 0.267 53.394 53.050 0.129 0.000 0.835 153 N CB 0.536 39.071 38.487 0.079 0.000 0.989 153 N HN 0.238 nan 8.380 nan 0.000 0.478 154 S N -0.200 115.591 115.700 0.152 0.000 2.509 154 S HA 0.252 4.723 4.470 0.002 0.000 0.287 154 S C 1.299 175.984 174.600 0.142 0.000 1.248 154 S CA 0.458 58.762 58.200 0.173 0.000 1.089 154 S CB 0.260 63.596 63.200 0.228 0.000 0.900 154 S HN 0.592 nan 8.310 nan 0.000 0.496 155 G N 3.300 112.194 108.800 0.158 0.000 2.141 155 G HA2 -0.242 3.719 3.960 0.002 0.000 0.242 155 G HA3 -0.242 3.719 3.960 0.002 0.000 0.242 155 G C 0.152 175.149 174.900 0.161 0.000 0.982 155 G CA -0.001 45.181 45.100 0.137 0.000 0.662 155 G HN 0.683 nan 8.290 nan 0.000 0.527 156 S N 2.743 118.540 115.700 0.161 0.000 2.549 156 S HA 0.461 4.933 4.470 0.002 0.000 0.279 156 S C -1.614 173.043 174.600 0.095 0.000 1.321 156 S CA -0.508 57.778 58.200 0.144 0.000 1.054 156 S CB 1.317 64.594 63.200 0.128 0.000 0.899 156 S HN 0.369 nan 8.310 nan 0.000 0.497 157 P HA 0.044 nan 4.420 nan 0.000 0.264 157 P C -0.887 176.384 177.300 -0.048 0.000 1.193 157 P CA -0.087 63.034 63.100 0.035 0.000 0.763 157 P CB 0.247 31.982 31.700 0.059 0.000 0.810 158 V N 5.516 125.352 119.914 -0.129 0.000 2.350 158 V HA 0.292 4.413 4.120 0.002 0.000 0.276 158 V C 0.619 176.629 176.094 -0.141 0.000 1.028 158 V CA -0.385 61.780 62.300 -0.225 0.000 0.860 158 V CB 0.718 32.296 31.823 -0.408 0.000 0.990 158 V HN 0.364 nan 8.190 nan 0.000 0.453 159 L N 5.206 126.369 121.223 -0.100 0.000 2.334 159 L HA 0.580 4.921 4.340 0.002 0.000 0.273 159 L C 0.638 177.480 176.870 -0.048 0.000 1.013 159 L CA -0.577 54.238 54.840 -0.041 0.000 0.816 159 L CB 1.851 43.915 42.059 0.009 0.000 1.278 159 L HN 0.808 nan 8.230 nan 0.000 0.431 160 N N -0.604 118.077 118.700 -0.033 0.000 2.443 160 N HA 0.084 4.825 4.740 0.002 0.000 0.294 160 N C 0.782 176.244 175.510 -0.080 0.000 1.289 160 N CA -0.205 52.819 53.050 -0.043 0.000 0.966 160 N CB 0.540 39.014 38.487 -0.022 0.000 1.122 160 N HN 0.609 nan 8.380 nan 0.000 0.569 161 S N -1.606 114.039 115.700 -0.091 0.000 2.607 161 S HA 0.022 4.493 4.470 0.002 0.000 0.224 161 S C 0.724 175.183 174.600 -0.236 0.000 0.969 161 S CA 0.326 58.440 58.200 -0.142 0.000 0.927 161 S CB -0.314 62.831 63.200 -0.090 0.000 0.772 161 S HN 0.543 nan 8.310 nan 0.000 0.533 162 K N 0.225 120.508 120.400 -0.196 0.000 2.537 162 K HA 0.223 4.544 4.320 0.002 0.000 0.206 162 K C -0.662 175.859 176.600 -0.132 0.000 1.041 162 K CA -0.455 55.715 56.287 -0.195 0.000 1.090 162 K CB 0.225 32.676 32.500 -0.081 0.000 0.833 162 K HN 0.211 nan 8.250 nan 0.000 0.493 163 H N -0.023 119.009 119.070 -0.063 0.000 2.903 163 H HA -0.149 4.409 4.556 0.004 0.000 0.285 163 H C -0.786 174.499 175.328 -0.071 0.000 1.231 163 H CA 0.818 56.811 56.048 -0.092 0.000 1.135 163 H CB -1.902 27.785 29.762 -0.126 0.000 1.328 163 H HN 0.474 nan 8.280 nan 0.000 0.388 164 E N 0.145 120.373 120.200 0.047 0.000 2.212 164 E HA 0.449 4.800 4.350 0.002 0.000 0.270 164 E C 0.106 176.735 176.600 0.048 0.000 0.956 164 E CA -1.270 55.154 56.400 0.040 0.000 0.825 164 E CB 2.014 31.739 29.700 0.042 0.000 1.167 164 E HN 0.009 nan 8.360 nan 0.000 0.400 165 L N 3.521 124.796 121.223 0.087 0.000 2.283 165 L HA 0.231 4.573 4.340 0.002 0.000 0.287 165 L C 0.065 177.012 176.870 0.129 0.000 1.073 165 L CA 0.596 55.509 54.840 0.121 0.000 0.822 165 L CB 0.176 42.363 42.059 0.214 0.000 1.186 165 L HN 0.705 nan 8.230 nan 0.000 0.436 166 I N 3.631 124.184 120.570 -0.029 0.000 2.429 166 I HA 0.277 4.449 4.170 0.002 0.000 0.247 166 I C 1.238 177.096 176.117 -0.433 0.000 1.099 166 I CA 0.807 62.032 61.300 -0.126 0.000 1.422 166 I CB -0.151 37.809 38.000 -0.066 0.000 1.112 166 I HN 0.764 nan 8.210 nan 0.000 0.430 167 G N 0.707 109.177 108.800 -0.549 0.000 2.494 167 G HA2 0.537 4.499 3.960 0.002 0.000 0.308 167 G HA3 0.537 4.499 3.960 0.002 0.000 0.308 167 G C -1.638 172.928 174.900 -0.557 0.000 1.263 167 G CA -0.535 43.905 45.100 -1.100 0.000 0.840 167 G HN 0.122 nan 8.290 nan 0.000 0.479 168 I N -1.720 118.636 120.570 -0.357 0.000 2.828 168 I HA 0.761 4.933 4.170 0.002 0.000 0.302 168 I C -0.448 175.762 176.117 0.154 0.000 1.101 168 I CA -1.186 60.103 61.300 -0.019 0.000 1.031 168 I CB 2.286 40.354 38.000 0.114 0.000 1.231 168 I HN 0.584 nan 8.210 nan 0.000 0.427 169 L N 3.864 125.215 121.223 0.213 0.000 2.461 169 L HA 0.145 4.486 4.340 0.002 0.000 0.272 169 L C 0.181 177.243 176.870 0.321 0.000 1.197 169 L CA 0.358 55.382 54.840 0.307 0.000 0.836 169 L CB 0.636 42.854 42.059 0.265 0.000 1.105 169 L HN 0.881 nan 8.230 nan 0.000 0.477 170 Y N 2.438 122.841 120.300 0.172 0.000 2.550 170 Y HA 0.698 5.249 4.550 0.002 0.000 0.275 170 Y C -0.034 175.962 175.900 0.161 0.000 1.148 170 Y CA 0.000 58.203 58.100 0.172 0.000 1.200 170 Y CB 0.083 38.647 38.460 0.174 0.000 1.299 170 Y HN 0.457 nan 8.280 nan 0.000 0.509 171 A N 0.991 123.489 122.820 -0.538 0.000 2.515 171 A HA 0.782 5.103 4.320 0.002 0.000 0.298 171 A C -0.312 177.072 177.584 -0.333 0.000 1.059 171 A CA -0.434 51.406 52.037 -0.328 0.000 0.698 171 A CB 0.999 19.827 19.000 -0.288 0.000 1.289 171 A HN 0.624 nan 8.150 nan 0.000 0.404 172 G N 0.133 108.784 108.800 -0.248 0.000 2.471 172 G HA2 0.564 4.525 3.960 0.002 0.000 0.332 172 G HA3 0.564 4.525 3.960 0.002 0.000 0.332 172 G C 0.127 174.859 174.900 -0.279 0.000 1.176 172 G CA 0.220 45.089 45.100 -0.386 0.000 0.949 172 G HN 1.590 nan 8.290 nan 0.000 0.488 173 S N -0.317 115.146 115.700 -0.395 0.000 2.537 173 S HA 0.677 5.149 4.470 0.002 0.000 0.275 173 S C 0.736 175.278 174.600 -0.097 0.000 1.272 173 S CA 0.534 58.658 58.200 -0.127 0.000 1.050 173 S CB 0.680 63.804 63.200 -0.128 0.000 0.961 173 S HN 2.562 nan 8.310 nan 0.000 0.496 178 S N 0.659 116.145 115.700 -0.357 0.000 2.543 178 S HA 0.566 5.038 4.470 0.002 0.000 0.273 178 S C -0.695 173.767 174.600 -0.231 0.000 1.152 178 S CA -0.004 58.042 58.200 -0.256 0.000 0.910 178 S CB 1.610 64.637 63.200 -0.289 0.000 1.105 178 S HN 0.584 nan 8.310 nan 0.000 0.465 179 E N 1.762 121.892 120.200 -0.117 0.000 2.714 179 E HA 0.171 4.522 4.350 0.002 0.000 0.219 179 E C -0.913 175.621 176.600 -0.111 0.000 0.979 179 E CA -0.014 56.361 56.400 -0.041 0.000 1.092 179 E CB 0.582 30.319 29.700 0.062 0.000 1.049 179 E HN 0.592 nan 8.360 nan 0.000 0.487 180 K N 0.508 120.772 120.400 -0.227 0.000 2.545 180 K HA 0.448 4.769 4.320 0.002 0.000 0.252 180 K C -0.689 175.480 176.600 -0.718 0.000 0.948 180 K CA -0.761 55.312 56.287 -0.356 0.000 0.827 180 K CB 1.575 33.933 32.500 -0.236 0.000 1.128 180 K HN -0.206 nan 8.250 nan 0.000 0.429 181 N N 2.805 120.951 118.700 -0.924 0.000 2.328 181 N HA 0.488 5.229 4.740 0.002 0.000 0.299 181 N C -1.139 173.484 175.510 -1.478 0.000 1.179 181 N CA -0.648 51.659 53.050 -1.238 0.000 0.793 181 N CB 1.500 39.457 38.487 -0.882 0.000 1.366 181 N HN 0.398 nan 8.380 nan 0.000 0.493 182 F N -0.308 119.199 119.950 -0.739 0.000 2.480 182 F HA 0.638 5.166 4.527 0.002 0.000 0.329 182 F C 1.054 176.599 175.800 -0.426 0.000 1.091 182 F CA -0.872 56.749 58.000 -0.631 0.000 0.972 182 F CB 2.098 40.851 39.000 -0.412 0.000 1.150 182 F HN 0.342 nan 8.300 nan 0.000 0.467 183 G N 0.647 109.528 108.800 0.135 0.000 2.519 183 G HA2 0.554 4.515 3.960 0.002 0.000 0.307 183 G HA3 0.554 4.515 3.960 0.002 0.000 0.307 183 G C -1.636 173.509 174.900 0.409 0.000 1.266 183 G CA -0.848 44.519 45.100 0.444 0.000 0.970 183 G HN 0.450 nan 8.290 nan 0.000 0.481 184 V N 1.799 121.896 119.914 0.306 0.000 2.370 184 V HA 0.120 4.241 4.120 0.002 0.000 0.257 184 V C -0.294 175.797 176.094 -0.005 0.000 1.064 184 V CA -0.506 61.868 62.300 0.123 0.000 0.975 184 V CB -0.123 31.763 31.823 0.105 0.000 1.067 184 V HN 0.606 nan 8.190 nan 0.000 0.485 185 Y N 5.752 126.034 120.300 -0.030 0.000 2.402 185 Y HA 0.346 4.896 4.550 0.000 0.000 0.333 185 Y C 0.145 176.094 175.900 0.082 0.000 1.076 185 Y CA -0.583 57.479 58.100 -0.063 0.000 1.299 185 Y CB 0.410 38.866 38.460 -0.007 0.000 1.197 185 Y HN 0.559 nan 8.280 nan 0.000 0.517 186 F N 6.691 126.276 119.950 -0.608 0.000 2.464 186 F HA 0.092 4.620 4.527 0.000 0.000 0.353 186 F C 0.993 176.442 175.800 -0.585 0.000 1.191 186 F CA -0.908 56.793 58.000 -0.499 0.000 1.147 186 F CB 0.296 39.035 39.000 -0.436 0.000 1.294 186 F HN 0.536 nan 8.300 nan 0.000 0.583 187 T N 0.706 115.195 114.554 -0.108 0.000 2.813 187 T HA 0.090 4.441 4.350 0.002 0.000 0.297 187 T C -1.736 172.901 174.700 -0.105 0.000 1.036 187 T CA -1.644 60.432 62.100 -0.041 0.000 1.044 187 T CB 1.148 70.058 68.868 0.070 0.000 0.993 187 T HN 0.195 nan 8.240 nan 0.000 0.535 188 P HA -0.106 nan 4.420 nan 0.000 0.217 188 P C 2.107 179.360 177.300 -0.079 0.000 1.148 188 P CA 1.989 65.041 63.100 -0.079 0.000 0.834 188 P CB -0.330 31.356 31.700 -0.024 0.000 0.783 189 Q N -0.294 119.481 119.800 -0.042 0.000 2.119 189 Q HA -0.101 4.241 4.340 0.002 0.000 0.201 189 Q C 2.158 178.134 176.000 -0.040 0.000 0.972 189 Q CA 1.365 57.161 55.803 -0.011 0.000 0.847 189 Q CB -1.699 27.055 28.738 0.028 0.000 0.903 189 Q HN 0.268 nan 8.270 nan 0.000 0.433 190 L N -0.401 120.737 121.223 -0.143 0.000 2.179 190 L HA -0.100 4.241 4.340 0.002 0.000 0.208 190 L C 2.677 179.322 176.870 -0.375 0.000 1.096 190 L CA 1.258 55.925 54.840 -0.288 0.000 0.779 190 L CB -0.125 41.717 42.059 -0.361 0.000 0.922 190 L HN 0.363 nan 8.230 nan 0.000 0.443 191 K N -0.263 119.879 120.400 -0.430 0.000 2.147 191 K HA -0.159 4.162 4.320 0.002 0.000 0.205 191 K C 1.994 178.427 176.600 -0.278 0.000 1.049 191 K CA 0.913 56.856 56.287 -0.573 0.000 0.936 191 K CB 0.010 32.164 32.500 -0.578 0.000 0.722 191 K HN 0.257 nan 8.250 nan 0.000 0.446 192 E N 0.252 120.373 120.200 -0.132 0.000 2.077 192 E HA -0.193 4.159 4.350 0.002 0.000 0.193 192 E C 1.843 178.453 176.600 0.016 0.000 0.989 192 E CA 1.065 57.446 56.400 -0.032 0.000 0.800 192 E CB -0.138 29.570 29.700 0.014 0.000 0.746 192 E HN 0.242 nan 8.360 nan 0.000 0.452 193 F N 1.360 121.256 119.950 -0.090 0.000 2.146 193 F HA -0.128 4.400 4.527 0.002 0.000 0.298 193 F C 2.100 177.865 175.800 -0.058 0.000 1.096 193 F CA 1.112 59.095 58.000 -0.027 0.000 1.275 193 F CB -0.192 38.843 39.000 0.058 0.000 1.008 193 F HN -0.104 nan 8.300 nan 0.000 0.480 194 I N 0.040 120.474 120.570 -0.227 0.000 2.286 194 I HA -0.273 3.898 4.170 0.002 0.000 0.245 194 I C 2.341 178.352 176.117 -0.176 0.000 1.104 194 I CA 1.285 62.419 61.300 -0.276 0.000 1.397 194 I CB -0.647 37.250 38.000 -0.173 0.000 1.072 194 I HN 0.192 nan 8.210 nan 0.000 0.417 195 Q N 0.584 120.333 119.800 -0.085 0.000 2.167 195 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 195 Q C 1.708 177.665 176.000 -0.071 0.000 0.970 195 Q CA 1.360 57.149 55.803 -0.023 0.000 0.855 195 Q CB -0.179 28.575 28.738 0.026 0.000 0.911 195 Q HN 0.578 nan 8.270 nan 0.000 0.438 196 N N 0.212 118.843 118.700 -0.114 0.000 2.512 196 N HA -0.038 4.704 4.740 0.002 0.000 0.183 196 N C 0.476 175.908 175.510 -0.129 0.000 1.073 196 N CA 0.188 53.176 53.050 -0.103 0.000 0.911 196 N CB 0.246 38.683 38.487 -0.083 0.000 0.964 196 N HN 0.173 nan 8.380 nan 0.000 0.447 197 N N 0.578 119.165 118.700 -0.189 0.000 2.282 197 N HA 0.198 4.939 4.740 0.002 0.000 0.240 197 N C -0.722 174.796 175.510 0.013 0.000 1.182 197 N CA 0.038 53.007 53.050 -0.134 0.000 0.874 197 N CB 1.197 39.490 38.487 -0.325 0.000 1.126 197 N HN 0.139 nan 8.380 nan 0.000 0.516 198 I N 1.286 121.838 120.570 -0.030 0.000 2.365 198 I HA 0.076 4.247 4.170 0.002 0.000 0.291 198 I C 0.904 176.994 176.117 -0.045 0.000 1.004 198 I CA -0.395 60.894 61.300 -0.018 0.000 1.311 198 I CB 1.161 39.110 38.000 -0.086 0.000 1.401 198 I HN -0.187 nan 8.210 nan 0.000 0.491 199 E N 5.246 125.406 120.200 -0.067 0.000 2.413 199 E HA 0.265 4.616 4.350 0.002 0.000 0.263 199 E C 0.013 176.553 176.600 -0.101 0.000 1.015 199 E CA 0.125 56.438 56.400 -0.145 0.000 0.916 199 E CB 0.842 30.427 29.700 -0.192 0.000 0.947 199 E HN 0.636 nan 8.360 nan 0.000 0.440 200 K N 0.000 120.346 120.400 -0.089 0.000 2.780 200 K HA 0.000 4.321 4.320 0.002 0.000 0.191 200 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 200 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543