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 3fdu_1_C DATA FIRST_RESID 9 DATA SEQUENCE LHPHLNANLE GGVLTLAINR PEAKNALYGE LYLWIAKALD EADQNKDVRV DATA SEQUENCE VVLRGAEHDF TAGNDMKXXX XXXXXXXXXP AGQVPPFVLL KSAARLSKPL DATA SEQUENCE IIAVKGVAIG IGVTILLQAD LVFADNTALF QIPFVSLGLS PEGGASQLLV DATA SEQUENCE KQAGYHKAAE LLFTAKKFNA ETALQAGLVN EIVEDAYATA QATAQHLTAL DATA SEQUENCE PLASLKQTKA LMKHDLDQII ECIDHEAEIF MQRVQSPEM 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.169 176.870 -1.168 0.000 1.165 9 L CA 0.000 54.466 54.840 -0.623 0.000 0.813 9 L CB 0.000 41.859 42.059 -0.332 0.000 0.961 10 H N 1.072 119.853 119.070 -0.482 0.000 3.038 10 H HA 0.327 4.883 4.556 -0.000 0.000 0.362 10 H C -2.633 172.351 175.328 -0.574 0.000 1.167 10 H CA -1.577 53.966 56.048 -0.841 0.000 1.197 10 H CB 2.008 30.776 29.762 -1.656 0.000 1.840 10 H HN 0.307 nan 8.280 nan 0.000 0.540 11 P HA -0.071 nan 4.420 nan 0.000 0.261 11 P C 0.066 177.296 177.300 -0.117 0.000 1.165 11 P CA 0.908 63.812 63.100 -0.328 0.000 0.759 11 P CB 0.167 31.712 31.700 -0.258 0.000 0.772 12 H N -1.490 117.630 119.070 0.083 0.000 3.428 12 H HA -0.174 4.382 4.556 -0.000 0.000 0.204 12 H C -0.162 175.208 175.328 0.071 0.000 1.078 12 H CA 0.483 56.593 56.048 0.104 0.000 1.183 12 H CB -1.705 28.170 29.762 0.188 0.000 1.132 12 H HN 0.285 nan 8.280 nan 0.000 0.323 13 L N 1.976 123.274 121.223 0.126 0.000 2.404 13 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 13 L C -0.341 176.548 176.870 0.031 0.000 0.980 13 L CA -0.310 54.582 54.840 0.086 0.000 0.836 13 L CB 1.250 43.377 42.059 0.113 0.000 1.238 13 L HN 0.131 nan 8.230 nan 0.000 0.408 14 N N 3.413 122.128 118.700 0.025 0.000 2.509 14 N HA 0.843 5.583 4.740 -0.000 0.000 0.287 14 N C -0.976 174.535 175.510 0.001 0.000 1.121 14 N CA -0.463 52.588 53.050 0.001 0.000 0.977 14 N CB 1.646 40.131 38.487 -0.003 0.000 1.167 14 N HN 0.739 nan 8.380 nan 0.000 0.476 15 A N 1.460 124.275 122.820 -0.008 0.000 2.422 15 A HA 0.619 4.939 4.320 -0.000 0.000 0.302 15 A C -1.187 176.390 177.584 -0.012 0.000 1.041 15 A CA -0.622 51.413 52.037 -0.004 0.000 0.708 15 A CB 1.118 20.120 19.000 0.004 0.000 1.257 15 A HN 0.770 nan 8.150 nan 0.000 0.414 16 N N 0.819 119.513 118.700 -0.011 0.000 2.397 16 N HA 0.565 5.304 4.740 -0.000 0.000 0.291 16 N C -1.873 173.633 175.510 -0.008 0.000 1.065 16 N CA -0.382 52.661 53.050 -0.012 0.000 0.884 16 N CB 1.579 40.056 38.487 -0.017 0.000 1.551 16 N HN 0.605 nan 8.380 nan 0.000 0.487 17 L N 2.094 123.313 121.223 -0.006 0.000 2.341 17 L HA 0.938 5.278 4.340 -0.000 0.000 0.278 17 L C -0.760 176.109 176.870 -0.003 0.000 1.005 17 L CA -0.092 54.747 54.840 -0.003 0.000 0.818 17 L CB 1.022 43.080 42.059 -0.001 0.000 1.259 17 L HN 0.743 nan 8.230 nan 0.000 0.418 18 E N 2.464 122.663 120.200 -0.001 0.000 2.343 18 E HA 0.516 4.865 4.350 -0.000 0.000 0.286 18 E C 0.357 176.958 176.600 0.002 0.000 0.915 18 E CA -0.357 56.042 56.400 -0.000 0.000 0.784 18 E CB 0.845 30.544 29.700 -0.001 0.000 1.251 18 E HN 1.809 nan 8.360 nan 0.000 0.407 19 G N 0.217 109.018 108.800 0.002 0.000 2.168 19 G HA2 0.134 4.094 3.960 -0.000 0.000 0.257 19 G HA3 0.134 4.094 3.960 -0.000 0.000 0.257 19 G C 1.620 176.522 174.900 0.003 0.000 0.997 19 G CA 1.816 46.918 45.100 0.003 0.000 0.708 19 G HN 2.428 nan 8.290 nan 0.000 0.520 20 G N -3.002 105.800 108.800 0.003 0.000 2.195 20 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.246 20 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.246 20 G C 0.429 175.333 174.900 0.007 0.000 0.984 20 G CA 0.454 45.556 45.100 0.003 0.000 0.633 20 G HN 1.651 nan 8.290 nan 0.000 0.525 21 V N 1.890 121.809 119.914 0.008 0.000 2.408 21 V HA 0.579 4.699 4.120 -0.000 0.000 0.267 21 V C 0.457 176.555 176.094 0.007 0.000 1.047 21 V CA -0.432 61.874 62.300 0.011 0.000 0.937 21 V CB 1.406 33.237 31.823 0.013 0.000 0.999 21 V HN 0.447 nan 8.190 nan 0.000 0.472 22 L N 6.141 127.369 121.223 0.010 0.000 2.260 22 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 22 L C 0.383 177.256 176.870 0.005 0.000 1.057 22 L CA 0.744 55.588 54.840 0.008 0.000 0.811 22 L CB 1.176 43.243 42.059 0.013 0.000 1.184 22 L HN 0.676 nan 8.230 nan 0.000 0.429 23 T N 6.749 121.300 114.554 -0.005 0.000 2.749 23 T HA 0.508 4.858 4.350 -0.000 0.000 0.287 23 T C -0.129 174.562 174.700 -0.015 0.000 0.970 23 T CA -0.258 61.830 62.100 -0.019 0.000 0.980 23 T CB 0.476 69.319 68.868 -0.043 0.000 0.924 23 T HN 0.411 nan 8.240 nan 0.000 0.456 24 L N 2.840 124.061 121.223 -0.004 0.000 2.296 24 L HA 0.761 5.100 4.340 -0.000 0.000 0.286 24 L C 0.122 176.993 176.870 0.001 0.000 1.023 24 L CA -1.009 53.837 54.840 0.011 0.000 0.812 24 L CB 1.345 43.426 42.059 0.037 0.000 1.223 24 L HN 0.659 nan 8.230 nan 0.000 0.421 25 A N 4.941 127.761 122.820 -0.001 0.000 2.332 25 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 25 A C -0.502 177.100 177.584 0.031 0.000 1.153 25 A CA -0.490 51.542 52.037 -0.009 0.000 0.764 25 A CB 0.633 19.601 19.000 -0.054 0.000 1.174 25 A HN 0.671 nan 8.150 nan 0.000 0.467 26 I N 2.261 122.861 120.570 0.050 0.000 2.556 26 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 26 I C 0.503 176.650 176.117 0.049 0.000 1.114 26 I CA 0.113 61.435 61.300 0.037 0.000 1.418 26 I CB 0.692 38.679 38.000 -0.021 0.000 1.394 26 I HN 0.679 nan 8.210 nan 0.000 0.552 27 N N 6.498 125.245 118.700 0.079 0.000 2.813 27 N HA 0.220 4.960 4.740 -0.000 0.000 0.282 27 N C -0.452 175.136 175.510 0.131 0.000 1.748 27 N CA -0.385 52.724 53.050 0.099 0.000 0.860 27 N CB 0.316 38.866 38.487 0.105 0.000 1.204 27 N HN 0.506 nan 8.380 nan 0.000 0.490 28 R N 1.687 122.196 120.500 0.014 0.000 2.718 28 R HA 0.301 4.641 4.340 -0.000 0.000 0.307 28 R C -1.844 174.416 176.300 -0.068 0.000 1.244 28 R CA -1.266 54.762 56.100 -0.120 0.000 1.348 28 R CB 0.648 30.743 30.300 -0.342 0.000 1.304 28 R HN 0.196 nan 8.270 nan 0.000 0.663 29 P HA -0.197 nan 4.420 nan 0.000 0.218 29 P C 0.849 178.153 177.300 0.005 0.000 1.149 29 P CA 1.138 64.247 63.100 0.015 0.000 0.817 29 P CB 0.211 31.935 31.700 0.041 0.000 0.785 30 E N 0.780 120.979 120.200 -0.000 0.000 2.333 30 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 30 E C 1.282 177.871 176.600 -0.019 0.000 1.007 30 E CA 1.398 57.797 56.400 -0.001 0.000 0.845 30 E CB -0.796 28.908 29.700 0.007 0.000 0.766 30 E HN 0.215 nan 8.360 nan 0.000 0.507 31 A N 0.825 123.620 122.820 -0.041 0.000 2.535 31 A HA 0.266 4.586 4.320 -0.000 0.000 0.273 31 A C 0.411 177.969 177.584 -0.043 0.000 1.267 31 A CA -0.059 51.950 52.037 -0.047 0.000 0.940 31 A CB -0.107 18.851 19.000 -0.070 0.000 1.101 31 A HN 0.152 nan 8.150 nan 0.000 0.521 32 K N 0.165 120.547 120.400 -0.029 0.000 3.035 32 K HA -0.216 4.104 4.320 -0.000 0.000 0.262 32 K C -0.028 176.542 176.600 -0.050 0.000 1.024 32 K CA 0.602 56.875 56.287 -0.024 0.000 0.748 32 K CB -1.533 30.953 32.500 -0.024 0.000 1.247 32 K HN 0.560 nan 8.250 nan 0.000 0.482 33 N N -2.907 115.752 118.700 -0.067 0.000 2.714 33 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 33 N C -0.133 175.289 175.510 -0.147 0.000 1.117 33 N CA 1.279 54.264 53.050 -0.109 0.000 0.719 33 N CB -1.286 37.139 38.487 -0.103 0.000 1.081 33 N HN 0.629 nan 8.380 nan 0.000 0.557 34 A N 0.097 122.852 122.820 -0.109 0.000 2.540 34 A HA 0.337 4.657 4.320 -0.000 0.000 0.239 34 A C 0.677 178.178 177.584 -0.138 0.000 1.061 34 A CA 0.222 52.199 52.037 -0.101 0.000 0.758 34 A CB 0.242 19.214 19.000 -0.045 0.000 0.991 34 A HN 0.326 nan 8.150 nan 0.000 0.502 35 L N 2.453 123.526 121.223 -0.251 0.000 2.322 35 L HA 0.608 4.948 4.340 -0.000 0.000 0.279 35 L C -0.273 176.350 176.870 -0.411 0.000 1.036 35 L CA -0.751 53.749 54.840 -0.567 0.000 0.807 35 L CB 1.065 42.451 42.059 -1.121 0.000 1.226 35 L HN 0.849 nan 8.230 nan 0.000 0.433 36 Y N -0.776 119.271 120.300 -0.422 0.000 2.598 36 Y HA 0.668 5.218 4.550 -0.000 0.000 0.340 36 Y C 1.184 177.005 175.900 -0.131 0.000 1.038 36 Y CA -0.905 57.089 58.100 -0.177 0.000 1.100 36 Y CB 0.788 39.182 38.460 -0.109 0.000 1.281 36 Y HN 0.584 nan 8.280 nan 0.000 0.488 37 G N 0.714 109.614 108.800 0.167 0.000 2.808 37 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.225 37 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.225 37 G C 1.145 175.930 174.900 -0.191 0.000 1.210 37 G CA 1.869 47.014 45.100 0.075 0.000 0.777 37 G HN 0.872 nan 8.290 nan 0.000 0.640 38 E N -0.471 119.523 120.200 -0.344 0.000 2.110 38 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 38 E C 2.436 178.166 176.600 -1.450 0.000 0.988 38 E CA 0.815 56.667 56.400 -0.914 0.000 0.804 38 E CB -0.171 28.951 29.700 -0.964 0.000 0.745 38 E HN 0.338 nan 8.360 nan 0.000 0.458 39 L N -0.070 120.402 121.223 -1.252 0.000 2.056 39 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 39 L C 1.691 178.253 176.870 -0.513 0.000 1.078 39 L CA 1.651 55.970 54.840 -0.869 0.000 0.749 39 L CB -0.632 40.794 42.059 -1.055 0.000 0.901 39 L HN 0.121 nan 8.230 nan 0.000 0.433 40 Y N -0.205 119.812 120.300 -0.472 0.000 2.102 40 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 40 Y C 2.507 178.248 175.900 -0.265 0.000 1.178 40 Y CA 2.065 59.979 58.100 -0.310 0.000 1.146 40 Y CB -0.798 37.484 38.460 -0.298 0.000 0.968 40 Y HN 0.140 nan 8.280 nan 0.000 0.504 41 L N -2.151 118.953 121.223 -0.199 0.000 2.093 41 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 41 L C 2.245 179.039 176.870 -0.127 0.000 1.085 41 L CA 0.815 55.537 54.840 -0.197 0.000 0.755 41 L CB -0.569 41.317 42.059 -0.287 0.000 0.904 41 L HN 0.387 nan 8.230 nan 0.000 0.435 42 W N 0.500 121.687 121.300 -0.189 0.000 2.381 42 W HA -0.091 4.569 4.660 -0.000 0.000 0.301 42 W C 2.376 178.814 176.519 -0.135 0.000 1.205 42 W CA 0.557 57.739 57.345 -0.273 0.000 1.285 42 W CB -0.863 28.351 29.460 -0.410 0.000 1.133 42 W HN 0.132 nan 8.180 nan 0.000 0.521 43 I N 0.606 121.244 120.570 0.113 0.000 2.226 43 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 43 I C 2.613 178.766 176.117 0.061 0.000 1.100 43 I CA 1.683 63.028 61.300 0.074 0.000 1.374 43 I CB -1.009 37.012 38.000 0.036 0.000 1.057 43 I HN -0.174 nan 8.210 nan 0.000 0.413 44 A N 0.762 123.608 122.820 0.043 0.000 1.898 44 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 44 A C 2.415 180.024 177.584 0.041 0.000 1.181 44 A CA 1.840 53.898 52.037 0.034 0.000 0.620 44 A CB -0.493 18.514 19.000 0.012 0.000 0.819 44 A HN 0.379 nan 8.150 nan 0.000 0.442 45 K N -0.224 120.207 120.400 0.051 0.000 2.057 45 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 45 K C 2.106 178.747 176.600 0.067 0.000 1.050 45 K CA 1.152 57.477 56.287 0.062 0.000 0.935 45 K CB -0.339 32.211 32.500 0.084 0.000 0.715 45 K HN 0.325 nan 8.250 nan 0.000 0.439 46 A N 1.426 124.292 122.820 0.076 0.000 1.940 46 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 46 A C 2.090 179.705 177.584 0.052 0.000 1.176 46 A CA 1.317 53.396 52.037 0.069 0.000 0.631 46 A CB -0.546 18.500 19.000 0.075 0.000 0.814 46 A HN 0.330 nan 8.150 nan 0.000 0.446 47 L N -0.628 120.625 121.223 0.050 0.000 2.044 47 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 47 L C 2.111 179.003 176.870 0.036 0.000 1.075 47 L CA 1.304 56.169 54.840 0.042 0.000 0.747 47 L CB -0.741 41.343 42.059 0.042 0.000 0.903 47 L HN 0.289 nan 8.230 nan 0.000 0.435 48 D N 0.302 120.723 120.400 0.036 0.000 2.133 48 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 48 D C 2.061 178.380 176.300 0.031 0.000 0.997 48 D CA 1.382 55.401 54.000 0.031 0.000 0.840 48 D CB -0.094 40.725 40.800 0.031 0.000 0.947 48 D HN 0.436 nan 8.370 nan 0.000 0.452 49 E N 0.590 120.812 120.200 0.036 0.000 2.072 49 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 49 E C 2.189 178.806 176.600 0.027 0.000 0.982 49 E CA 0.780 57.200 56.400 0.033 0.000 0.803 49 E CB -0.065 29.658 29.700 0.039 0.000 0.755 49 E HN 0.182 nan 8.360 nan 0.000 0.453 50 A N 1.690 124.527 122.820 0.028 0.000 1.948 50 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 50 A C 1.898 179.494 177.584 0.020 0.000 1.177 50 A CA 1.999 54.050 52.037 0.024 0.000 0.636 50 A CB -0.510 18.506 19.000 0.026 0.000 0.815 50 A HN 0.145 nan 8.150 nan 0.000 0.449 51 D N -0.921 119.492 120.400 0.021 0.000 2.144 51 D HA -0.103 4.536 4.640 -0.000 0.000 0.199 51 D C 1.901 178.211 176.300 0.016 0.000 0.984 51 D CA 1.044 55.054 54.000 0.018 0.000 0.834 51 D CB -0.086 40.725 40.800 0.018 0.000 0.955 51 D HN 0.344 nan 8.370 nan 0.000 0.465 52 Q N 0.058 119.868 119.800 0.017 0.000 2.472 52 Q HA -0.013 4.327 4.340 -0.000 0.000 0.208 52 Q C 0.419 176.427 176.000 0.013 0.000 0.958 52 Q CA 0.149 55.961 55.803 0.015 0.000 0.932 52 Q CB -0.496 28.252 28.738 0.016 0.000 1.007 52 Q HN 0.178 nan 8.270 nan 0.000 0.508 53 N N 1.517 120.225 118.700 0.014 0.000 2.415 53 N HA 0.056 4.796 4.740 -0.000 0.000 0.246 53 N C 0.959 176.474 175.510 0.009 0.000 1.078 53 N CA 0.355 53.412 53.050 0.011 0.000 0.942 53 N CB 0.948 39.443 38.487 0.012 0.000 1.140 53 N HN 0.093 nan 8.380 nan 0.000 0.501 54 K N 2.619 123.023 120.400 0.007 0.000 2.173 54 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 54 K C 0.927 177.529 176.600 0.004 0.000 1.046 54 K CA 1.881 58.171 56.287 0.005 0.000 0.929 54 K CB -0.397 32.106 32.500 0.004 0.000 0.720 54 K HN 0.655 nan 8.250 nan 0.000 0.453 55 D N -0.387 120.016 120.400 0.004 0.000 2.340 55 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 55 D C -0.268 176.034 176.300 0.004 0.000 1.039 55 D CA 0.228 54.230 54.000 0.003 0.000 0.866 55 D CB 0.295 41.096 40.800 0.002 0.000 0.913 55 D HN 0.259 nan 8.370 nan 0.000 0.523 56 V N 1.295 121.213 119.914 0.006 0.000 2.383 56 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 56 V C 1.214 177.312 176.094 0.008 0.000 1.036 56 V CA -0.333 61.972 62.300 0.008 0.000 0.889 56 V CB 1.908 33.738 31.823 0.011 0.000 0.985 56 V HN -0.107 nan 8.190 nan 0.000 0.459 57 R N 2.894 123.398 120.500 0.007 0.000 2.257 57 R HA 0.396 4.736 4.340 -0.000 0.000 0.195 57 R C -0.425 175.880 176.300 0.009 0.000 0.921 57 R CA 0.297 56.400 56.100 0.005 0.000 1.069 57 R CB 0.991 31.291 30.300 -0.001 0.000 1.115 57 R HN 0.541 nan 8.270 nan 0.000 0.571 58 V N 1.058 120.980 119.914 0.013 0.000 2.925 58 V HA 0.358 4.478 4.120 -0.000 0.000 0.311 58 V C -0.769 175.339 176.094 0.024 0.000 1.104 58 V CA -0.974 61.338 62.300 0.021 0.000 0.954 58 V CB 2.710 34.550 31.823 0.027 0.000 1.022 58 V HN -0.227 nan 8.190 nan 0.000 0.427 59 V N 3.790 123.721 119.914 0.028 0.000 2.417 59 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 59 V C -0.296 175.819 176.094 0.035 0.000 1.024 59 V CA -0.602 61.716 62.300 0.029 0.000 0.861 59 V CB 1.891 33.733 31.823 0.031 0.000 0.985 59 V HN 0.617 nan 8.190 nan 0.000 0.436 60 V N 6.134 126.065 119.914 0.028 0.000 2.398 60 V HA 0.501 4.621 4.120 -0.000 0.000 0.286 60 V C -0.352 175.751 176.094 0.016 0.000 1.026 60 V CA -0.538 61.777 62.300 0.026 0.000 0.868 60 V CB 1.590 33.421 31.823 0.013 0.000 0.982 60 V HN 0.679 nan 8.190 nan 0.000 0.443 61 L N 7.118 128.359 121.223 0.030 0.000 2.341 61 L HA 0.929 5.269 4.340 -0.000 0.000 0.278 61 L C -0.307 176.594 176.870 0.052 0.000 1.005 61 L CA 0.001 54.878 54.840 0.062 0.000 0.818 61 L CB 1.449 43.582 42.059 0.123 0.000 1.259 61 L HN 0.854 nan 8.230 nan 0.000 0.418 62 R N 3.024 123.563 120.500 0.064 0.000 2.870 62 R HA 0.949 5.289 4.340 -0.000 0.000 0.262 62 R C -0.295 176.138 176.300 0.221 0.000 1.112 62 R CA -0.414 55.714 56.100 0.046 0.000 0.976 62 R CB 0.399 30.493 30.300 -0.343 0.000 1.261 62 R HN 0.598 nan 8.270 nan 0.000 0.453 63 G N -0.575 108.413 108.800 0.313 0.000 3.134 63 G HA2 0.663 4.623 3.960 -0.000 0.000 0.158 63 G HA3 0.663 4.623 3.960 -0.000 0.000 0.158 63 G C -0.745 174.263 174.900 0.180 0.000 1.334 63 G CA -0.445 44.834 45.100 0.300 0.000 1.001 63 G HN 0.728 nan 8.290 nan 0.000 0.600 64 A N -1.574 121.361 122.820 0.192 0.000 2.517 64 A HA 0.601 4.921 4.320 -0.000 0.000 0.280 64 A C 1.382 179.073 177.584 0.179 0.000 1.353 64 A CA 0.007 52.124 52.037 0.134 0.000 0.907 64 A CB 0.239 19.288 19.000 0.081 0.000 1.495 64 A HN 0.421 nan 8.150 nan 0.000 0.506 65 E N -0.082 120.141 120.200 0.038 0.000 2.118 65 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 65 E C 1.051 177.492 176.600 -0.265 0.000 0.992 65 E CA 1.663 57.982 56.400 -0.135 0.000 0.804 65 E CB -0.122 29.347 29.700 -0.384 0.000 0.741 65 E HN 0.673 nan 8.360 nan 0.000 0.458 66 H N -1.190 117.912 119.070 0.055 0.000 3.241 66 H HA 0.278 4.834 4.556 -0.000 0.000 0.260 66 H C -0.113 175.222 175.328 0.012 0.000 1.084 66 H CA -0.006 56.043 56.048 0.000 0.000 1.203 66 H CB 1.233 30.989 29.762 -0.010 0.000 1.524 66 H HN 0.015 nan 8.280 nan 0.000 0.521 67 D N -0.662 119.834 120.400 0.160 0.000 2.645 67 D HA 0.055 4.695 4.640 -0.000 0.000 0.228 67 D C 0.063 176.490 176.300 0.211 0.000 1.148 67 D CA -0.521 53.558 54.000 0.131 0.000 0.860 67 D CB 2.467 43.312 40.800 0.076 0.000 1.548 67 D HN -0.100 nan 8.370 nan 0.000 0.460 68 F N 1.076 121.034 119.950 0.014 0.000 2.204 68 F HA 0.163 4.690 4.527 -0.000 0.000 0.276 68 F C 0.559 176.362 175.800 0.005 0.000 1.085 68 F CA 0.956 58.975 58.000 0.032 0.000 1.160 68 F CB 0.260 39.275 39.000 0.025 0.000 1.091 68 F HN 0.335 nan 8.300 nan 0.000 0.522 69 T N -0.699 113.712 114.554 -0.239 0.000 3.159 69 T HA 0.518 4.867 4.350 -0.000 0.000 0.343 69 T C -0.028 174.575 174.700 -0.161 0.000 1.364 69 T CA -0.173 61.752 62.100 -0.292 0.000 1.102 69 T CB 1.077 69.635 68.868 -0.517 0.000 1.263 69 T HN 0.366 nan 8.240 nan 0.000 0.477 70 A N 2.549 125.301 122.820 -0.113 0.000 2.239 70 A HA 0.594 4.914 4.320 -0.000 0.000 0.209 70 A C 1.593 179.140 177.584 -0.063 0.000 1.171 70 A CA 1.260 53.251 52.037 -0.076 0.000 0.768 70 A CB -1.440 17.528 19.000 -0.055 0.000 0.790 70 A HN 2.199 nan 8.150 nan 0.000 0.478 71 G N -0.334 108.416 108.800 -0.083 0.000 2.568 71 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.222 71 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.222 71 G C -0.225 174.683 174.900 0.013 0.000 1.321 71 G CA -0.189 44.899 45.100 -0.021 0.000 0.893 71 G HN 0.791 nan 8.290 nan 0.000 0.569 72 N N 1.221 119.989 118.700 0.112 0.000 2.468 72 N HA 0.301 5.040 4.740 -0.000 0.000 0.265 72 N C 0.115 175.681 175.510 0.093 0.000 1.199 72 N CA 0.512 53.657 53.050 0.158 0.000 0.928 72 N CB 0.613 39.229 38.487 0.215 0.000 1.059 72 N HN 0.650 nan 8.380 nan 0.000 0.467 73 D N 4.605 125.052 120.400 0.079 0.000 2.434 73 D HA -0.086 4.554 4.640 -0.000 0.000 0.252 73 D C 1.218 177.559 176.300 0.068 0.000 1.185 73 D CA -0.081 53.957 54.000 0.062 0.000 0.886 73 D CB 0.561 41.412 40.800 0.086 0.000 1.148 73 D HN 0.485 nan 8.370 nan 0.000 0.483 74 M N 3.815 123.443 119.600 0.047 0.000 2.065 74 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 74 M C 1.551 177.874 176.300 0.040 0.000 1.071 74 M CA 1.584 56.911 55.300 0.046 0.000 1.109 74 M CB -1.399 31.219 32.600 0.031 0.000 1.313 74 M HN 0.527 nan 8.290 nan 0.000 0.408 89 A N 1.639 124.443 122.820 -0.026 0.000 1.972 89 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 89 A C 1.892 179.435 177.584 -0.068 0.000 1.169 89 A CA 2.154 54.163 52.037 -0.047 0.000 0.635 89 A CB -0.952 17.973 19.000 -0.125 0.000 0.810 89 A HN 0.704 nan 8.150 nan 0.000 0.446 90 G N -1.769 106.982 108.800 -0.081 0.000 2.498 90 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 90 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 90 G C 1.344 176.257 174.900 0.022 0.000 1.119 90 G CA 0.725 45.788 45.100 -0.061 0.000 0.766 90 G HN 0.446 nan 8.290 nan 0.000 0.552 91 Q N -0.232 119.585 119.800 0.029 0.000 2.282 91 Q HA 0.207 4.547 4.340 -0.000 0.000 0.206 91 Q C 0.695 176.709 176.000 0.022 0.000 0.878 91 Q CA -0.133 55.683 55.803 0.022 0.000 0.944 91 Q CB 0.843 29.584 28.738 0.005 0.000 1.100 91 Q HN 0.280 nan 8.270 nan 0.000 0.509 92 V N 3.022 122.987 119.914 0.084 0.000 2.599 92 V HA -0.035 4.085 4.120 -0.000 0.000 0.300 92 V C -1.333 174.664 176.094 -0.163 0.000 1.034 92 V CA -0.470 61.838 62.300 0.013 0.000 1.115 92 V CB 0.715 32.619 31.823 0.135 0.000 0.934 92 V HN 0.100 nan 8.190 nan 0.000 0.485 93 P HA -0.093 nan 4.420 nan 0.000 0.215 93 P C -1.337 175.586 177.300 -0.629 0.000 1.157 93 P CA 1.474 64.371 63.100 -0.338 0.000 0.874 93 P CB -0.826 30.730 31.700 -0.240 0.000 0.790 94 P HA -0.168 nan 4.420 nan 0.000 0.216 94 P C 1.156 178.010 177.300 -0.743 0.000 1.150 94 P CA 1.431 63.755 63.100 -1.294 0.000 0.837 94 P CB -0.681 30.107 31.700 -1.520 0.000 0.786 95 F N -0.775 118.950 119.950 -0.374 0.000 2.234 95 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 95 F C 2.441 178.141 175.800 -0.167 0.000 1.087 95 F CA 0.611 58.459 58.000 -0.253 0.000 1.340 95 F CB -1.994 36.858 39.000 -0.247 0.000 1.031 95 F HN -0.261 nan 8.300 nan 0.000 0.500 96 V N 0.189 120.084 119.914 -0.032 0.000 2.343 96 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 96 V C 2.411 178.488 176.094 -0.029 0.000 1.051 96 V CA 1.548 63.832 62.300 -0.026 0.000 1.036 96 V CB -0.722 31.073 31.823 -0.047 0.000 0.654 96 V HN 0.307 nan 8.190 nan 0.000 0.451 97 L N -0.206 120.980 121.223 -0.061 0.000 2.017 97 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 97 L C 2.217 179.090 176.870 0.005 0.000 1.073 97 L CA 1.844 56.678 54.840 -0.010 0.000 0.745 97 L CB -0.659 41.418 42.059 0.030 0.000 0.894 97 L HN 0.195 nan 8.230 nan 0.000 0.432 98 L N -0.499 120.717 121.223 -0.012 0.000 2.043 98 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 98 L C 2.613 179.500 176.870 0.028 0.000 1.075 98 L CA 1.814 56.667 54.840 0.021 0.000 0.752 98 L CB -0.627 41.451 42.059 0.031 0.000 0.891 98 L HN 0.284 nan 8.230 nan 0.000 0.432 99 K N -0.785 119.630 120.400 0.024 0.000 2.097 99 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 99 K C 2.304 178.915 176.600 0.017 0.000 1.050 99 K CA 1.335 57.633 56.287 0.018 0.000 0.938 99 K CB -0.132 32.377 32.500 0.015 0.000 0.718 99 K HN 0.138 nan 8.250 nan 0.000 0.442 100 S N 1.145 116.855 115.700 0.018 0.000 2.356 100 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 100 S C 2.169 176.785 174.600 0.027 0.000 1.032 100 S CA 1.329 59.542 58.200 0.021 0.000 1.005 100 S CB -0.261 62.953 63.200 0.024 0.000 0.867 100 S HN 0.443 nan 8.310 nan 0.000 0.449 101 A N 1.619 124.458 122.820 0.033 0.000 1.883 101 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 101 A C 2.364 179.966 177.584 0.029 0.000 1.186 101 A CA 1.817 53.877 52.037 0.039 0.000 0.624 101 A CB -1.169 17.863 19.000 0.054 0.000 0.822 101 A HN 0.534 nan 8.150 nan 0.000 0.444 102 A N -0.576 122.259 122.820 0.024 0.000 2.019 102 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 102 A C 2.220 179.809 177.584 0.009 0.000 1.164 102 A CA 1.507 53.553 52.037 0.014 0.000 0.644 102 A CB -0.396 18.610 19.000 0.010 0.000 0.805 102 A HN 0.559 nan 8.150 nan 0.000 0.449 103 R N -1.526 118.981 120.500 0.012 0.000 2.210 103 R HA 0.131 4.471 4.340 -0.000 0.000 0.203 103 R C 0.136 176.443 176.300 0.012 0.000 1.010 103 R CA -0.266 55.840 56.100 0.009 0.000 1.008 103 R CB -0.385 29.921 30.300 0.010 0.000 0.923 103 R HN 0.439 nan 8.270 nan 0.000 0.469 104 L N 2.230 123.463 121.223 0.016 0.000 2.667 104 L HA -0.106 4.234 4.340 -0.000 0.000 0.278 104 L C 1.253 178.132 176.870 0.015 0.000 1.217 104 L CA 0.561 55.412 54.840 0.018 0.000 0.935 104 L CB 0.924 42.997 42.059 0.023 0.000 1.193 104 L HN 0.051 nan 8.230 nan 0.000 0.493 105 S N 2.995 118.703 115.700 0.015 0.000 2.501 105 S HA 0.127 4.597 4.470 -0.000 0.000 0.220 105 S C 0.754 175.361 174.600 0.013 0.000 0.997 105 S CA -0.011 58.197 58.200 0.013 0.000 0.919 105 S CB -0.063 63.145 63.200 0.012 0.000 0.778 105 S HN 0.695 nan 8.310 nan 0.000 0.523 106 K N 1.716 122.125 120.400 0.015 0.000 2.132 106 K HA 0.517 4.837 4.320 -0.000 0.000 0.241 106 K C -3.009 173.601 176.600 0.017 0.000 1.000 106 K CA -2.588 53.708 56.287 0.014 0.000 0.911 106 K CB 0.190 32.698 32.500 0.014 0.000 1.093 106 K HN 0.015 nan 8.250 nan 0.000 0.460 107 P HA 0.007 nan 4.420 nan 0.000 0.268 107 P C -1.283 176.033 177.300 0.026 0.000 1.204 107 P CA -0.239 62.874 63.100 0.022 0.000 0.768 107 P CB 0.433 32.150 31.700 0.027 0.000 0.842 108 L N 5.021 126.258 121.223 0.023 0.000 2.325 108 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 108 L C -1.138 175.743 176.870 0.019 0.000 1.004 108 L CA -0.305 54.551 54.840 0.026 0.000 0.823 108 L CB 0.657 42.732 42.059 0.027 0.000 1.236 108 L HN 0.246 nan 8.230 nan 0.000 0.415 109 I N 6.163 126.753 120.570 0.033 0.000 2.433 109 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 109 I C -0.551 175.580 176.117 0.024 0.000 1.001 109 I CA -0.513 60.807 61.300 0.034 0.000 1.119 109 I CB 1.775 39.848 38.000 0.121 0.000 1.289 109 I HN 0.503 nan 8.210 nan 0.000 0.438 110 I N 5.030 125.583 120.570 -0.028 0.000 2.474 110 I HA 0.627 4.797 4.170 -0.000 0.000 0.294 110 I C -0.074 176.000 176.117 -0.072 0.000 1.005 110 I CA -0.640 60.612 61.300 -0.081 0.000 1.113 110 I CB 2.063 39.977 38.000 -0.142 0.000 1.289 110 I HN 0.582 nan 8.210 nan 0.000 0.436 111 A N 6.132 128.906 122.820 -0.077 0.000 2.318 111 A HA 0.782 5.102 4.320 -0.000 0.000 0.317 111 A C -0.915 176.639 177.584 -0.050 0.000 1.159 111 A CA -0.491 51.601 52.037 0.091 0.000 0.799 111 A CB 1.356 20.562 19.000 0.343 0.000 1.194 111 A HN 0.430 nan 8.150 nan 0.000 0.479 112 V N 3.109 122.991 119.914 -0.053 0.000 2.448 112 V HA 0.490 4.609 4.120 -0.000 0.000 0.295 112 V C -0.136 175.933 176.094 -0.042 0.000 1.025 112 V CA -0.487 61.730 62.300 -0.138 0.000 0.859 112 V CB 1.539 33.295 31.823 -0.110 0.000 0.988 112 V HN 0.941 nan 8.190 nan 0.000 0.431 113 K N 2.439 122.834 120.400 -0.009 0.000 2.435 113 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 113 K C 0.661 177.239 176.600 -0.037 0.000 0.954 113 K CA -0.135 56.118 56.287 -0.057 0.000 0.820 113 K CB 2.251 34.689 32.500 -0.104 0.000 1.292 113 K HN 0.933 nan 8.250 nan 0.000 0.436 114 G N 0.585 109.336 108.800 -0.081 0.000 2.614 114 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.303 114 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.303 114 G C -0.054 174.757 174.900 -0.149 0.000 1.270 114 G CA 0.184 45.232 45.100 -0.088 0.000 0.988 114 G HN 0.762 nan 8.290 nan 0.000 0.551 115 V N -1.716 118.143 119.914 -0.092 0.000 2.686 115 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 115 V C 0.673 176.717 176.094 -0.084 0.000 1.055 115 V CA 0.470 62.694 62.300 -0.127 0.000 1.050 115 V CB 1.110 32.881 31.823 -0.086 0.000 0.984 115 V HN 2.471 nan 8.190 nan 0.000 0.482 116 A N 6.526 129.265 122.820 -0.135 0.000 2.872 116 A HA 0.705 5.025 4.320 -0.000 0.000 0.305 116 A C -0.824 176.773 177.584 0.021 0.000 1.171 116 A CA -0.427 51.626 52.037 0.026 0.000 0.782 116 A CB 0.262 19.312 19.000 0.084 0.000 1.329 116 A HN 0.698 nan 8.150 nan 0.000 0.432 117 I N 1.774 122.336 120.570 -0.013 0.000 2.433 117 I HA 0.643 4.813 4.170 -0.000 0.000 0.292 117 I C 1.173 177.283 176.117 -0.012 0.000 1.001 117 I CA 0.830 62.111 61.300 -0.032 0.000 1.119 117 I CB 0.721 38.685 38.000 -0.059 0.000 1.289 117 I HN 0.997 nan 8.210 nan 0.000 0.438 118 G N 6.392 115.159 108.800 -0.055 0.000 2.595 118 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.297 118 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.297 118 G C 1.005 176.031 174.900 0.209 0.000 1.181 118 G CA 0.685 45.745 45.100 -0.065 0.000 0.963 118 G HN 0.581 nan 8.290 nan 0.000 0.541 119 I N 2.461 123.183 120.570 0.254 0.000 2.300 119 I HA -0.030 4.140 4.170 -0.000 0.000 0.252 119 I C 2.785 178.986 176.117 0.140 0.000 1.119 119 I CA 3.018 64.425 61.300 0.179 0.000 1.384 119 I CB -0.639 37.448 38.000 0.145 0.000 1.062 119 I HN 0.831 nan 8.210 nan 0.000 0.426 120 G N -0.685 108.167 108.800 0.086 0.000 2.462 120 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 120 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 120 G C 1.512 176.641 174.900 0.382 0.000 1.121 120 G CA 1.249 46.439 45.100 0.149 0.000 0.758 120 G HN 0.407 nan 8.290 nan 0.000 0.559 121 V N 0.884 120.972 119.914 0.289 0.000 2.581 121 V HA -0.052 4.067 4.120 -0.000 0.000 0.240 121 V C 3.150 179.381 176.094 0.229 0.000 1.054 121 V CA 2.040 64.513 62.300 0.288 0.000 1.076 121 V CB -0.309 31.672 31.823 0.263 0.000 0.748 121 V HN 0.568 nan 8.190 nan 0.000 0.474 122 T N -1.195 113.494 114.554 0.224 0.000 2.915 122 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 122 T C 1.846 176.637 174.700 0.152 0.000 1.071 122 T CA 1.515 63.727 62.100 0.187 0.000 1.132 122 T CB -0.449 68.545 68.868 0.210 0.000 0.878 122 T HN 0.351 nan 8.240 nan 0.000 0.479 123 I N 0.622 121.300 120.570 0.179 0.000 2.614 123 I HA 0.036 4.206 4.170 -0.000 0.000 0.258 123 I C 2.002 178.214 176.117 0.158 0.000 1.189 123 I CA 0.753 62.155 61.300 0.170 0.000 1.462 123 I CB -0.104 38.028 38.000 0.219 0.000 1.092 123 I HN 0.248 nan 8.210 nan 0.000 0.442 124 L N -0.223 121.099 121.223 0.166 0.000 2.191 124 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 124 L C 2.231 179.129 176.870 0.047 0.000 1.103 124 L CA 1.020 55.915 54.840 0.092 0.000 0.769 124 L CB -0.655 41.452 42.059 0.079 0.000 0.908 124 L HN 0.272 nan 8.230 nan 0.000 0.438 125 L N -0.371 120.887 121.223 0.058 0.000 2.376 125 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 125 L C 2.329 179.214 176.870 0.026 0.000 1.133 125 L CA 0.494 55.354 54.840 0.033 0.000 0.816 125 L CB -0.291 41.793 42.059 0.041 0.000 0.933 125 L HN 0.363 nan 8.230 nan 0.000 0.449 126 Q N -0.217 119.606 119.800 0.039 0.000 2.408 126 Q HA 0.273 4.613 4.340 -0.000 0.000 0.205 126 Q C 0.829 176.843 176.000 0.023 0.000 0.919 126 Q CA 0.311 56.132 55.803 0.030 0.000 0.932 126 Q CB 0.113 28.876 28.738 0.042 0.000 1.058 126 Q HN 0.354 nan 8.270 nan 0.000 0.517 127 A N 1.480 124.311 122.820 0.019 0.000 2.302 127 A HA 0.219 4.539 4.320 -0.000 0.000 0.285 127 A C 0.450 178.020 177.584 -0.023 0.000 1.105 127 A CA -0.423 51.614 52.037 0.000 0.000 0.816 127 A CB 0.553 19.547 19.000 -0.010 0.000 1.067 127 A HN -0.018 nan 8.150 nan 0.000 0.489 128 D N 0.220 120.605 120.400 -0.026 0.000 2.162 128 D HA 0.078 4.718 4.640 -0.000 0.000 0.203 128 D C 0.031 176.285 176.300 -0.076 0.000 0.967 128 D CA 1.354 55.333 54.000 -0.034 0.000 0.840 128 D CB 0.035 40.829 40.800 -0.011 0.000 0.972 128 D HN 0.433 nan 8.370 nan 0.000 0.482 129 L N 0.392 121.543 121.223 -0.120 0.000 2.431 129 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 129 L C -0.951 175.683 176.870 -0.394 0.000 0.978 129 L CA -0.790 53.883 54.840 -0.278 0.000 0.822 129 L CB 3.249 45.148 42.059 -0.266 0.000 1.310 129 L HN -0.365 nan 8.230 nan 0.000 0.409 130 V N 2.249 121.823 119.914 -0.566 0.000 2.623 130 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 130 V C -1.075 174.684 176.094 -0.559 0.000 1.054 130 V CA -0.461 61.588 62.300 -0.418 0.000 0.882 130 V CB 1.919 33.627 31.823 -0.191 0.000 1.002 130 V HN 0.388 nan 8.190 nan 0.000 0.424 131 F N 2.566 122.523 119.950 0.011 0.000 2.508 131 F HA 0.906 5.433 4.527 -0.000 0.000 0.325 131 F C 0.395 176.212 175.800 0.029 0.000 1.090 131 F CA -0.627 57.388 58.000 0.025 0.000 0.945 131 F CB 2.180 41.197 39.000 0.028 0.000 1.156 131 F HN 0.614 nan 8.300 nan 0.000 0.463 132 A N 1.546 124.499 122.820 0.222 0.000 2.498 132 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 132 A C -1.411 176.232 177.584 0.098 0.000 1.075 132 A CA -0.766 51.358 52.037 0.145 0.000 0.714 132 A CB 1.350 20.484 19.000 0.224 0.000 1.299 132 A HN 0.707 nan 8.150 nan 0.000 0.407 133 D N -0.693 119.725 120.400 0.029 0.000 2.440 133 D HA 0.232 4.872 4.640 -0.000 0.000 0.258 133 D C 0.118 176.427 176.300 0.016 0.000 1.092 133 D CA -0.641 53.365 54.000 0.009 0.000 1.016 133 D CB 0.346 41.122 40.800 -0.039 0.000 1.141 133 D HN 0.405 nan 8.370 nan 0.000 0.552 134 N N -1.826 116.880 118.700 0.011 0.000 2.571 134 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 134 N C 0.779 176.280 175.510 -0.015 0.000 1.154 134 N CA 0.816 53.876 53.050 0.015 0.000 0.907 134 N CB -0.047 38.451 38.487 0.019 0.000 0.977 134 N HN 0.600 nan 8.380 nan 0.000 0.449 135 T N -2.880 111.648 114.554 -0.043 0.000 3.129 135 T HA 0.289 4.639 4.350 -0.000 0.000 0.251 135 T C 0.740 175.365 174.700 -0.124 0.000 1.117 135 T CA -0.467 61.591 62.100 -0.070 0.000 1.034 135 T CB 0.057 68.885 68.868 -0.067 0.000 0.968 135 T HN 0.070 nan 8.240 nan 0.000 0.526 136 A N 1.628 124.353 122.820 -0.159 0.000 2.477 136 A HA 0.585 4.905 4.320 -0.000 0.000 0.246 136 A C -0.238 177.064 177.584 -0.471 0.000 1.078 136 A CA -0.500 51.302 52.037 -0.392 0.000 0.770 136 A CB 0.018 18.700 19.000 -0.530 0.000 1.011 136 A HN 0.544 nan 8.150 nan 0.000 0.494 137 L N 3.566 124.437 121.223 -0.587 0.000 2.415 137 L HA 0.696 5.036 4.340 -0.000 0.000 0.268 137 L C -1.532 175.005 176.870 -0.554 0.000 0.984 137 L CA -0.414 54.172 54.840 -0.423 0.000 0.853 137 L CB 0.365 42.290 42.059 -0.223 0.000 1.215 137 L HN 0.527 nan 8.230 nan 0.000 0.419 138 F N 3.101 122.757 119.950 -0.490 0.000 2.432 138 F HA 0.751 5.278 4.527 -0.000 0.000 0.329 138 F C 0.354 175.759 175.800 -0.659 0.000 1.076 138 F CA -0.232 57.346 58.000 -0.702 0.000 1.018 138 F CB 1.593 39.735 39.000 -1.430 0.000 1.201 138 F HN 0.514 nan 8.300 nan 0.000 0.489 139 Q N 1.976 121.689 119.800 -0.145 0.000 2.426 139 Q HA 0.515 4.855 4.340 -0.000 0.000 0.278 139 Q C -1.857 174.172 176.000 0.049 0.000 1.007 139 Q CA -0.559 55.250 55.803 0.010 0.000 0.850 139 Q CB 2.375 31.098 28.738 -0.025 0.000 1.427 139 Q HN 0.720 nan 8.270 nan 0.000 0.391 140 I N 5.124 125.756 120.570 0.102 0.000 2.412 140 I HA 0.305 4.475 4.170 -0.000 0.000 0.279 140 I C -1.847 174.120 176.117 -0.249 0.000 1.063 140 I CA -1.746 59.487 61.300 -0.113 0.000 1.193 140 I CB 1.415 39.456 38.000 0.068 0.000 1.370 140 I HN 0.445 nan 8.210 nan 0.000 0.479 141 P HA 0.091 nan 4.420 nan 0.000 0.261 141 P C 1.222 178.441 177.300 -0.135 0.000 1.268 141 P CA 0.206 63.167 63.100 -0.232 0.000 0.833 141 P CB 0.130 31.725 31.700 -0.175 0.000 1.231 142 F N 0.290 120.314 119.950 0.123 0.000 2.126 142 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 142 F C 2.505 178.332 175.800 0.046 0.000 1.096 142 F CA 0.936 59.001 58.000 0.109 0.000 1.255 142 F CB -1.981 37.133 39.000 0.189 0.000 0.997 142 F HN -0.228 nan 8.300 nan 0.000 0.479 143 V N 0.216 120.259 119.914 0.215 0.000 2.392 143 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 143 V C 2.343 178.475 176.094 0.063 0.000 1.059 143 V CA 2.150 64.518 62.300 0.112 0.000 1.051 143 V CB -1.097 30.784 31.823 0.096 0.000 0.658 143 V HN 0.535 nan 8.190 nan 0.000 0.455 144 S N -0.533 115.203 115.700 0.059 0.000 2.603 144 S HA 0.083 4.553 4.470 -0.000 0.000 0.229 144 S C 1.392 176.010 174.600 0.031 0.000 0.972 144 S CA 0.688 58.909 58.200 0.035 0.000 0.935 144 S CB -0.371 62.846 63.200 0.028 0.000 0.769 144 S HN 0.584 nan 8.310 nan 0.000 0.536 145 L N 0.543 121.795 121.223 0.048 0.000 2.640 145 L HA 0.427 4.766 4.340 -0.000 0.000 0.230 145 L C 1.600 178.469 176.870 -0.001 0.000 1.123 145 L CA 0.143 55.004 54.840 0.035 0.000 0.900 145 L CB -0.580 41.522 42.059 0.072 0.000 1.146 145 L HN 0.475 nan 8.230 nan 0.000 0.484 146 G N 0.851 109.646 108.800 -0.007 0.000 2.160 146 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 146 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 146 G C 0.266 175.112 174.900 -0.091 0.000 1.008 146 G CA 0.518 45.593 45.100 -0.041 0.000 0.724 146 G HN 0.271 nan 8.290 nan 0.000 0.514 147 L N -0.552 120.614 121.223 -0.095 0.000 2.926 147 L HA 0.859 5.199 4.340 -0.000 0.000 0.183 147 L C 1.253 178.048 176.870 -0.124 0.000 1.766 147 L CA -0.162 54.523 54.840 -0.257 0.000 2.062 147 L CB 0.687 42.462 42.059 -0.474 0.000 2.755 147 L HN 0.544 nan 8.230 nan 0.000 0.584 148 S N -2.442 113.189 115.700 -0.116 0.000 2.672 148 S HA 0.582 5.051 4.470 -0.000 0.000 0.271 148 S C -2.951 171.745 174.600 0.160 0.000 1.171 148 S CA -1.187 57.035 58.200 0.037 0.000 0.817 148 S CB 1.294 64.479 63.200 -0.024 0.000 1.150 148 S HN 0.132 nan 8.310 nan 0.000 0.478 149 P HA 0.427 nan 4.420 nan 0.000 0.272 149 P C -0.733 176.595 177.300 0.046 0.000 1.240 149 P CA -0.213 62.981 63.100 0.158 0.000 0.791 149 P CB 0.295 32.075 31.700 0.132 0.000 0.978 150 E N -0.758 119.424 120.200 -0.030 0.000 2.446 150 E HA 0.590 4.940 4.350 -0.000 0.000 0.276 150 E C 0.080 176.704 176.600 0.040 0.000 0.969 150 E CA -1.056 55.301 56.400 -0.072 0.000 0.800 150 E CB 0.827 30.346 29.700 -0.301 0.000 1.341 150 E HN 0.526 nan 8.360 nan 0.000 0.460 151 G N -0.371 108.462 108.800 0.054 0.000 2.176 151 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.253 151 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.253 151 G C 1.037 175.966 174.900 0.048 0.000 0.979 151 G CA 0.433 45.574 45.100 0.067 0.000 0.641 151 G HN 1.824 nan 8.290 nan 0.000 0.530 152 G N -0.601 108.216 108.800 0.028 0.000 2.155 152 G HA2 0.072 4.031 3.960 -0.000 0.000 0.257 152 G HA3 0.072 4.031 3.960 -0.000 0.000 0.257 152 G C 1.780 176.704 174.900 0.041 0.000 0.983 152 G CA 1.368 46.484 45.100 0.026 0.000 0.676 152 G HN 2.136 nan 8.290 nan 0.000 0.528 153 A N 0.767 123.624 122.820 0.062 0.000 1.958 153 A HA -0.003 4.317 4.320 -0.000 0.000 0.221 153 A C 2.762 180.375 177.584 0.049 0.000 1.178 153 A CA 2.869 54.949 52.037 0.071 0.000 0.642 153 A CB -0.948 18.127 19.000 0.125 0.000 0.816 153 A HN 1.881 nan 8.150 nan 0.000 0.453 154 S N -1.153 114.581 115.700 0.057 0.000 2.465 154 S HA -0.220 4.250 4.470 -0.000 0.000 0.241 154 S C 1.711 176.335 174.600 0.040 0.000 1.000 154 S CA 1.621 59.852 58.200 0.052 0.000 0.964 154 S CB -0.275 62.968 63.200 0.073 0.000 0.763 154 S HN 0.762 nan 8.310 nan 0.000 0.512 155 Q N -0.103 119.719 119.800 0.036 0.000 2.581 155 Q HA 0.377 4.717 4.340 -0.000 0.000 0.222 155 Q C 2.191 178.200 176.000 0.014 0.000 0.904 155 Q CA 0.218 56.039 55.803 0.031 0.000 0.923 155 Q CB -0.110 28.646 28.738 0.031 0.000 1.117 155 Q HN 0.406 nan 8.270 nan 0.000 0.618 156 L N 0.800 122.030 121.223 0.013 0.000 2.056 156 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 156 L C 2.310 179.177 176.870 -0.004 0.000 1.078 156 L CA 0.732 55.575 54.840 0.005 0.000 0.749 156 L CB -0.283 41.783 42.059 0.012 0.000 0.901 156 L HN 0.219 nan 8.230 nan 0.000 0.433 157 L N -0.697 120.523 121.223 -0.006 0.000 2.109 157 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 157 L C 2.319 179.154 176.870 -0.058 0.000 1.086 157 L CA 1.400 56.221 54.840 -0.031 0.000 0.760 157 L CB -0.247 41.794 42.059 -0.030 0.000 0.910 157 L HN -0.094 nan 8.230 nan 0.000 0.437 158 V N -0.421 119.460 119.914 -0.055 0.000 2.343 158 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 158 V C 2.537 178.618 176.094 -0.021 0.000 1.051 158 V CA 1.977 64.243 62.300 -0.057 0.000 1.036 158 V CB -0.587 31.230 31.823 -0.011 0.000 0.654 158 V HN 0.444 nan 8.190 nan 0.000 0.451 159 K N -0.387 120.007 120.400 -0.009 0.000 2.057 159 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 159 K C 2.278 178.869 176.600 -0.016 0.000 1.050 159 K CA 1.474 57.758 56.287 -0.005 0.000 0.935 159 K CB -0.159 32.341 32.500 -0.000 0.000 0.715 159 K HN 0.334 nan 8.250 nan 0.000 0.439 160 Q N 0.481 120.266 119.800 -0.024 0.000 2.083 160 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 160 Q C 1.473 177.447 176.000 -0.043 0.000 0.969 160 Q CA 1.744 57.528 55.803 -0.031 0.000 0.838 160 Q CB 0.102 28.820 28.738 -0.032 0.000 0.900 160 Q HN 0.262 nan 8.270 nan 0.000 0.436 161 A N -1.169 121.617 122.820 -0.057 0.000 2.288 161 A HA 0.590 4.910 4.320 -0.000 0.000 0.216 161 A C 0.791 178.338 177.584 -0.063 0.000 1.199 161 A CA 0.492 52.485 52.037 -0.073 0.000 0.891 161 A CB -0.117 18.816 19.000 -0.110 0.000 0.923 161 A HN 0.549 nan 8.150 nan 0.000 0.500 162 G N -1.904 106.867 108.800 -0.049 0.000 2.733 162 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 162 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 162 G C 0.159 175.029 174.900 -0.050 0.000 1.373 162 G CA 0.071 45.150 45.100 -0.035 0.000 0.838 162 G HN 0.798 nan 8.290 nan 0.000 0.588 163 Y N 0.290 120.498 120.300 -0.153 0.000 2.163 163 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 163 Y C 2.820 178.636 175.900 -0.140 0.000 1.136 163 Y CA 2.769 60.770 58.100 -0.166 0.000 1.147 163 Y CB -0.188 38.144 38.460 -0.213 0.000 0.987 163 Y HN 0.780 nan 8.280 nan 0.000 0.509 164 H N -1.112 118.008 119.070 0.083 0.000 2.321 164 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 164 H C 2.080 177.305 175.328 -0.172 0.000 1.087 164 H CA 1.354 57.390 56.048 -0.020 0.000 1.319 164 H CB 0.024 29.793 29.762 0.011 0.000 1.379 164 H HN 0.053 nan 8.280 nan 0.000 0.501 165 K N 1.076 121.455 120.400 -0.035 0.000 2.097 165 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 165 K C 2.202 178.666 176.600 -0.228 0.000 1.050 165 K CA 1.099 57.306 56.287 -0.134 0.000 0.938 165 K CB -0.324 32.102 32.500 -0.123 0.000 0.718 165 K HN 0.252 nan 8.250 nan 0.000 0.442 166 A N 0.525 123.191 122.820 -0.257 0.000 1.902 166 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 166 A C 2.361 179.708 177.584 -0.396 0.000 1.181 166 A CA 2.011 53.870 52.037 -0.296 0.000 0.623 166 A CB -1.058 17.767 19.000 -0.292 0.000 0.818 166 A HN 0.380 nan 8.150 nan 0.000 0.443 167 A N -0.306 122.152 122.820 -0.603 0.000 1.908 167 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 167 A C 2.056 179.256 177.584 -0.641 0.000 1.181 167 A CA 1.929 53.424 52.037 -0.904 0.000 0.627 167 A CB -0.597 17.828 19.000 -0.958 0.000 0.818 167 A HN 0.691 nan 8.150 nan 0.000 0.445 168 E N -0.172 119.808 120.200 -0.366 0.000 2.051 168 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 168 E C 1.967 178.474 176.600 -0.156 0.000 0.991 168 E CA 1.280 57.554 56.400 -0.210 0.000 0.799 168 E CB -0.206 29.391 29.700 -0.171 0.000 0.748 168 E HN 0.643 nan 8.360 nan 0.000 0.449 169 L N 0.397 121.493 121.223 -0.213 0.000 2.072 169 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 169 L C 2.595 179.452 176.870 -0.022 0.000 1.079 169 L CA 0.697 55.429 54.840 -0.179 0.000 0.752 169 L CB -0.327 41.541 42.059 -0.318 0.000 0.906 169 L HN 0.238 nan 8.230 nan 0.000 0.436 170 L N -1.566 119.647 121.223 -0.017 0.000 2.095 170 L HA -0.131 4.209 4.340 -0.000 0.000 0.204 170 L C 2.569 179.615 176.870 0.293 0.000 1.080 170 L CA 0.879 55.799 54.840 0.133 0.000 0.759 170 L CB -0.432 41.703 42.059 0.127 0.000 0.914 170 L HN 0.113 nan 8.230 nan 0.000 0.439 171 F N 0.400 120.348 119.950 -0.003 0.000 2.163 171 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 171 F C 2.906 178.717 175.800 0.017 0.000 1.094 171 F CA 1.551 59.559 58.000 0.012 0.000 1.290 171 F CB -1.487 37.518 39.000 0.008 0.000 1.017 171 F HN 0.196 nan 8.300 nan 0.000 0.483 172 T N -2.451 112.234 114.554 0.218 0.000 3.067 172 T HA 0.375 4.725 4.350 -0.000 0.000 0.257 172 T C 1.454 176.215 174.700 0.102 0.000 1.105 172 T CA 0.490 62.669 62.100 0.131 0.000 1.104 172 T CB -0.389 68.532 68.868 0.087 0.000 0.925 172 T HN 0.331 nan 8.240 nan 0.000 0.498 173 A N 1.565 124.450 122.820 0.108 0.000 2.771 173 A HA -0.226 4.094 4.320 -0.000 0.000 0.294 173 A C 0.535 178.177 177.584 0.097 0.000 1.500 173 A CA 1.344 53.433 52.037 0.087 0.000 0.829 173 A CB -2.570 16.464 19.000 0.057 0.000 0.998 173 A HN 1.025 nan 8.150 nan 0.000 0.526 174 K N -0.211 120.264 120.400 0.125 0.000 2.258 174 K HA 0.516 4.836 4.320 -0.000 0.000 0.264 174 K C -0.093 176.659 176.600 0.253 0.000 1.007 174 K CA -0.311 56.066 56.287 0.151 0.000 0.941 174 K CB 0.807 33.388 32.500 0.134 0.000 0.966 174 K HN 0.336 nan 8.250 nan 0.000 0.480 175 K N 1.811 122.320 120.400 0.182 0.000 2.218 175 K HA 0.273 4.593 4.320 -0.000 0.000 0.276 175 K C -0.655 176.109 176.600 0.273 0.000 1.022 175 K CA -0.474 55.904 56.287 0.152 0.000 0.946 175 K CB 0.377 32.906 32.500 0.049 0.000 1.000 175 K HN 0.606 nan 8.250 nan 0.000 0.468 176 F N -0.681 119.340 119.950 0.119 0.000 2.662 176 F HA 0.474 5.001 4.527 -0.000 0.000 0.312 176 F C -0.671 175.266 175.800 0.229 0.000 1.113 176 F CA -1.461 56.619 58.000 0.133 0.000 0.951 176 F CB 0.846 39.904 39.000 0.098 0.000 1.344 176 F HN 0.486 nan 8.300 nan 0.000 0.462 177 N N 0.769 119.696 118.700 0.379 0.000 2.671 177 N HA 0.606 5.346 4.740 -0.000 0.000 0.303 177 N C 0.509 176.268 175.510 0.415 0.000 1.277 177 N CA -0.284 52.931 53.050 0.274 0.000 0.933 177 N CB 0.540 39.121 38.487 0.157 0.000 1.190 177 N HN 0.894 nan 8.380 nan 0.000 0.600 178 A N -0.603 122.414 122.820 0.328 0.000 1.933 178 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 178 A C 1.931 179.641 177.584 0.209 0.000 1.175 178 A CA 1.901 54.150 52.037 0.354 0.000 0.628 178 A CB -1.104 18.038 19.000 0.236 0.000 0.814 178 A HN 0.831 nan 8.150 nan 0.000 0.444 179 E N -0.045 120.249 120.200 0.156 0.000 2.058 179 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 179 E C 1.996 178.652 176.600 0.094 0.000 0.997 179 E CA 2.211 58.674 56.400 0.105 0.000 0.801 179 E CB -0.693 29.056 29.700 0.082 0.000 0.746 179 E HN 0.499 nan 8.360 nan 0.000 0.450 180 T N 0.132 114.769 114.554 0.138 0.000 2.746 180 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 180 T C 1.802 176.527 174.700 0.041 0.000 1.039 180 T CA 1.543 63.696 62.100 0.088 0.000 1.142 180 T CB -0.539 68.416 68.868 0.146 0.000 0.866 180 T HN 0.363 nan 8.240 nan 0.000 0.444 181 A N 1.130 124.025 122.820 0.125 0.000 1.933 181 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 181 A C 2.239 179.781 177.584 -0.071 0.000 1.175 181 A CA 1.296 53.294 52.037 -0.066 0.000 0.628 181 A CB -0.773 17.938 19.000 -0.482 0.000 0.814 181 A HN 0.418 nan 8.150 nan 0.000 0.444 182 L N -0.229 120.992 121.223 -0.004 0.000 2.027 182 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 182 L C 2.499 179.360 176.870 -0.017 0.000 1.074 182 L CA 2.390 57.229 54.840 -0.001 0.000 0.745 182 L CB -0.692 41.388 42.059 0.035 0.000 0.898 182 L HN 0.498 nan 8.230 nan 0.000 0.433 183 Q N -0.496 119.295 119.800 -0.013 0.000 2.135 183 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 183 Q C 2.041 178.010 176.000 -0.052 0.000 0.981 183 Q CA 1.581 57.368 55.803 -0.026 0.000 0.856 183 Q CB -0.418 28.308 28.738 -0.021 0.000 0.902 183 Q HN 0.682 nan 8.270 nan 0.000 0.425 184 A N -0.048 122.723 122.820 -0.082 0.000 2.239 184 A HA 0.218 4.538 4.320 -0.000 0.000 0.209 184 A C 1.588 179.122 177.584 -0.085 0.000 1.171 184 A CA 0.818 52.791 52.037 -0.107 0.000 0.768 184 A CB -0.562 18.334 19.000 -0.175 0.000 0.790 184 A HN 0.496 nan 8.150 nan 0.000 0.478 185 G N -1.270 107.490 108.800 -0.067 0.000 2.162 185 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 185 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 185 G C 0.808 175.664 174.900 -0.074 0.000 0.976 185 G CA 0.605 45.670 45.100 -0.060 0.000 0.655 185 G HN 0.467 nan 8.290 nan 0.000 0.533 186 L N -0.702 120.464 121.223 -0.096 0.000 2.240 186 L HA 0.227 4.567 4.340 -0.000 0.000 0.211 186 L C 1.007 177.807 176.870 -0.117 0.000 1.106 186 L CA 0.800 55.573 54.840 -0.112 0.000 0.793 186 L CB 0.157 42.113 42.059 -0.172 0.000 0.927 186 L HN 0.199 nan 8.230 nan 0.000 0.446 187 V N -0.589 119.263 119.914 -0.105 0.000 2.604 187 V HA 0.162 4.282 4.120 -0.000 0.000 0.305 187 V C 0.186 176.233 176.094 -0.077 0.000 1.043 187 V CA -0.602 61.651 62.300 -0.079 0.000 0.888 187 V CB 1.879 33.697 31.823 -0.009 0.000 0.995 187 V HN 0.060 nan 8.190 nan 0.000 0.429 188 N N 2.096 120.710 118.700 -0.143 0.000 2.250 188 N HA 0.039 4.779 4.740 -0.000 0.000 0.181 188 N C 0.326 175.849 175.510 0.021 0.000 1.017 188 N CA 0.804 53.789 53.050 -0.108 0.000 0.866 188 N CB 0.384 38.719 38.487 -0.252 0.000 0.985 188 N HN 0.775 nan 8.380 nan 0.000 0.429 189 E N -0.380 119.885 120.200 0.107 0.000 2.354 189 E HA 0.294 4.644 4.350 -0.000 0.000 0.283 189 E C -1.459 175.261 176.600 0.200 0.000 0.938 189 E CA -0.436 56.079 56.400 0.192 0.000 0.777 189 E CB 1.503 31.390 29.700 0.311 0.000 1.222 189 E HN -0.052 nan 8.360 nan 0.000 0.423 190 I N 4.522 125.171 120.570 0.132 0.000 2.325 190 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 190 I C 0.189 176.358 176.117 0.087 0.000 1.019 190 I CA -0.614 60.755 61.300 0.114 0.000 1.302 190 I CB 0.957 39.010 38.000 0.088 0.000 1.401 190 I HN 0.263 nan 8.210 nan 0.000 0.485 191 V N 2.203 122.161 119.914 0.073 0.000 3.126 191 V HA 0.477 4.597 4.120 -0.000 0.000 0.314 191 V C 0.543 176.636 176.094 -0.002 0.000 1.138 191 V CA -0.606 61.707 62.300 0.023 0.000 1.034 191 V CB 1.904 33.718 31.823 -0.015 0.000 1.075 191 V HN 0.732 nan 8.190 nan 0.000 0.442 192 E N 0.196 120.383 120.200 -0.021 0.000 2.112 192 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 192 E C -0.137 176.433 176.600 -0.051 0.000 0.979 192 E CA 1.377 57.759 56.400 -0.029 0.000 0.814 192 E CB 0.258 29.943 29.700 -0.025 0.000 0.762 192 E HN 0.827 nan 8.360 nan 0.000 0.460 193 D N -0.733 119.631 120.400 -0.061 0.000 2.404 193 D HA 0.252 4.892 4.640 -0.000 0.000 0.267 193 D C 0.275 176.527 176.300 -0.080 0.000 1.194 193 D CA -0.211 53.740 54.000 -0.081 0.000 0.910 193 D CB 1.077 41.843 40.800 -0.057 0.000 1.090 193 D HN -0.016 nan 8.370 nan 0.000 0.511 194 A N 3.185 125.944 122.820 -0.100 0.000 1.978 194 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 194 A C 1.280 178.944 177.584 0.133 0.000 1.170 194 A CA 1.199 53.231 52.037 -0.009 0.000 0.636 194 A CB -0.547 18.451 19.000 -0.003 0.000 0.810 194 A HN 0.576 nan 8.150 nan 0.000 0.448 195 Y N -0.431 119.859 120.300 -0.017 0.000 2.263 195 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 195 Y C 2.914 178.791 175.900 -0.039 0.000 1.130 195 Y CA 0.051 58.141 58.100 -0.016 0.000 1.179 195 Y CB -1.316 37.138 38.460 -0.010 0.000 0.998 195 Y HN 0.324 nan 8.280 nan 0.000 0.532 196 A N -0.399 122.477 122.820 0.094 0.000 1.933 196 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 196 A C 2.349 179.895 177.584 -0.064 0.000 1.175 196 A CA 2.206 54.250 52.037 0.011 0.000 0.628 196 A CB -1.141 17.852 19.000 -0.011 0.000 0.814 196 A HN 0.405 nan 8.150 nan 0.000 0.444 197 T N 0.169 114.637 114.554 -0.142 0.000 2.777 197 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 197 T C 2.248 176.704 174.700 -0.407 0.000 1.040 197 T CA 1.482 63.370 62.100 -0.352 0.000 1.141 197 T CB -0.415 68.113 68.868 -0.567 0.000 0.868 197 T HN 0.584 nan 8.240 nan 0.000 0.444 198 A N 1.333 124.025 122.820 -0.212 0.000 1.902 198 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 198 A C 2.264 179.871 177.584 0.038 0.000 1.181 198 A CA 2.014 54.072 52.037 0.035 0.000 0.623 198 A CB -0.737 18.384 19.000 0.202 0.000 0.818 198 A HN 0.457 nan 8.150 nan 0.000 0.443 199 Q N -0.043 119.766 119.800 0.014 0.000 2.119 199 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 199 Q C 1.941 177.947 176.000 0.009 0.000 0.972 199 Q CA 2.170 57.983 55.803 0.016 0.000 0.847 199 Q CB -0.572 28.174 28.738 0.014 0.000 0.903 199 Q HN 0.530 nan 8.270 nan 0.000 0.433 200 A N -0.687 122.119 122.820 -0.025 0.000 1.897 200 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 200 A C 2.290 179.887 177.584 0.022 0.000 1.181 200 A CA 1.734 53.761 52.037 -0.016 0.000 0.620 200 A CB -0.993 17.973 19.000 -0.056 0.000 0.821 200 A HN 0.487 nan 8.150 nan 0.000 0.443 201 T N 0.638 115.194 114.554 0.002 0.000 2.720 201 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 201 T C 2.160 176.947 174.700 0.144 0.000 1.037 201 T CA 1.713 63.874 62.100 0.102 0.000 1.144 201 T CB -0.461 68.509 68.868 0.170 0.000 0.864 201 T HN 0.587 nan 8.240 nan 0.000 0.444 202 A N 1.009 123.893 122.820 0.106 0.000 2.015 202 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 202 A C 2.262 179.884 177.584 0.064 0.000 1.163 202 A CA 1.336 53.424 52.037 0.085 0.000 0.646 202 A CB -0.526 18.513 19.000 0.066 0.000 0.806 202 A HN 0.542 nan 8.150 nan 0.000 0.448 203 Q N -1.851 117.990 119.800 0.068 0.000 2.137 203 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 203 Q C 2.012 178.058 176.000 0.077 0.000 0.960 203 Q CA 1.356 57.192 55.803 0.056 0.000 0.847 203 Q CB -0.215 28.553 28.738 0.049 0.000 0.915 203 Q HN 0.917 nan 8.270 nan 0.000 0.448 204 H N 0.848 119.927 119.070 0.016 0.000 2.321 204 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 204 H C 1.714 177.056 175.328 0.024 0.000 1.087 204 H CA 1.602 57.661 56.048 0.018 0.000 1.319 204 H CB -0.137 29.638 29.762 0.021 0.000 1.379 204 H HN 0.119 nan 8.280 nan 0.000 0.501 205 L N -0.076 121.103 121.223 -0.072 0.000 2.093 205 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 205 L C 2.670 179.485 176.870 -0.092 0.000 1.085 205 L CA 1.573 56.340 54.840 -0.122 0.000 0.755 205 L CB -0.868 41.187 42.059 -0.006 0.000 0.904 205 L HN 0.509 nan 8.230 nan 0.000 0.435 206 T N -2.372 112.157 114.554 -0.042 0.000 2.881 206 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 206 T C 1.803 176.476 174.700 -0.045 0.000 1.068 206 T CA 0.906 62.987 62.100 -0.030 0.000 1.131 206 T CB -0.257 68.606 68.868 -0.008 0.000 0.871 206 T HN 0.309 nan 8.240 nan 0.000 0.479 207 A N 0.657 123.437 122.820 -0.067 0.000 2.206 207 A HA 0.464 4.784 4.320 -0.000 0.000 0.211 207 A C 1.043 178.574 177.584 -0.087 0.000 1.158 207 A CA 0.126 52.126 52.037 -0.062 0.000 0.761 207 A CB -0.458 18.517 19.000 -0.042 0.000 0.801 207 A HN 0.585 nan 8.150 nan 0.000 0.473 208 L N -0.491 120.656 121.223 -0.127 0.000 2.358 208 L HA 0.376 4.716 4.340 -0.000 0.000 0.268 208 L C -2.432 174.400 176.870 -0.063 0.000 1.032 208 L CA -2.517 52.255 54.840 -0.114 0.000 0.805 208 L CB 0.812 42.766 42.059 -0.175 0.000 1.253 208 L HN -0.087 nan 8.230 nan 0.000 0.452 209 P HA 0.023 nan 4.420 nan 0.000 0.265 209 P C 0.511 177.798 177.300 -0.021 0.000 1.222 209 P CA 0.027 63.112 63.100 -0.025 0.000 0.767 209 P CB 0.642 32.332 31.700 -0.017 0.000 0.801 210 L N 4.127 125.340 121.223 -0.016 0.000 2.083 210 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 210 L C 2.035 178.902 176.870 -0.005 0.000 1.083 210 L CA 1.987 56.821 54.840 -0.011 0.000 0.752 210 L CB -0.530 41.525 42.059 -0.007 0.000 0.899 210 L HN 0.367 nan 8.230 nan 0.000 0.433 211 A N -1.061 121.756 122.820 -0.004 0.000 1.933 211 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 211 A C 2.390 179.974 177.584 0.000 0.000 1.175 211 A CA 2.016 54.052 52.037 -0.001 0.000 0.628 211 A CB -0.792 18.207 19.000 -0.001 0.000 0.814 211 A HN 0.529 nan 8.150 nan 0.000 0.444 212 S N -0.313 115.385 115.700 -0.003 0.000 2.368 212 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 212 S C 1.835 176.436 174.600 0.002 0.000 1.029 212 S CA 1.308 59.507 58.200 -0.001 0.000 0.988 212 S CB -0.408 62.790 63.200 -0.003 0.000 0.838 212 S HN 0.508 nan 8.310 nan 0.000 0.462 213 L N 1.365 122.587 121.223 -0.002 0.000 2.046 213 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 213 L C 2.645 179.520 176.870 0.007 0.000 1.077 213 L CA 1.256 56.096 54.840 0.001 0.000 0.747 213 L CB -0.442 41.615 42.059 -0.004 0.000 0.896 213 L HN 0.241 nan 8.230 nan 0.000 0.432 214 K N 0.069 120.472 120.400 0.006 0.000 2.009 214 K HA -0.285 4.035 4.320 -0.000 0.000 0.210 214 K C 2.229 178.836 176.600 0.012 0.000 1.049 214 K CA 2.052 58.344 56.287 0.009 0.000 0.929 214 K CB -0.040 32.465 32.500 0.007 0.000 0.714 214 K HN 0.125 nan 8.250 nan 0.000 0.440 215 Q N 0.266 120.073 119.800 0.011 0.000 2.119 215 Q HA -0.080 4.259 4.340 -0.000 0.000 0.201 215 Q C 1.705 177.716 176.000 0.018 0.000 0.972 215 Q CA 2.121 57.932 55.803 0.014 0.000 0.847 215 Q CB -0.277 28.467 28.738 0.010 0.000 0.903 215 Q HN 0.282 nan 8.270 nan 0.000 0.433 216 T N 0.349 114.913 114.554 0.016 0.000 2.708 216 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 216 T C 1.572 176.288 174.700 0.026 0.000 1.037 216 T CA 1.597 63.710 62.100 0.020 0.000 1.146 216 T CB -0.228 68.650 68.868 0.018 0.000 0.865 216 T HN 0.371 nan 8.240 nan 0.000 0.435 217 K N 0.986 121.400 120.400 0.022 0.000 2.057 217 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 217 K C 2.460 179.077 176.600 0.028 0.000 1.050 217 K CA 1.112 57.413 56.287 0.023 0.000 0.935 217 K CB -0.298 32.212 32.500 0.017 0.000 0.715 217 K HN 0.258 nan 8.250 nan 0.000 0.439 218 A N 1.166 124.003 122.820 0.028 0.000 1.933 218 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 218 A C 2.076 179.696 177.584 0.060 0.000 1.175 218 A CA 1.234 53.292 52.037 0.034 0.000 0.628 218 A CB -0.541 18.476 19.000 0.028 0.000 0.814 218 A HN 0.320 nan 8.150 nan 0.000 0.444 219 L N -1.252 120.008 121.223 0.061 0.000 2.027 219 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 219 L C 2.867 179.827 176.870 0.148 0.000 1.074 219 L CA 1.542 56.434 54.840 0.086 0.000 0.745 219 L CB -0.465 41.622 42.059 0.046 0.000 0.898 219 L HN 0.398 nan 8.230 nan 0.000 0.433 220 M N -0.375 119.285 119.600 0.101 0.000 2.149 220 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 220 M C 0.895 177.242 176.300 0.078 0.000 1.064 220 M CA 1.685 57.047 55.300 0.103 0.000 1.102 220 M CB -0.222 32.408 32.600 0.050 0.000 1.369 220 M HN 0.094 nan 8.290 nan 0.000 0.408 221 K N 0.053 120.471 120.400 0.029 0.000 2.969 221 K HA 0.116 4.436 4.320 -0.000 0.000 0.222 221 K C 0.633 177.184 176.600 -0.083 0.000 1.172 221 K CA -0.100 56.150 56.287 -0.062 0.000 1.192 221 K CB -0.247 32.230 32.500 -0.039 0.000 1.111 221 K HN 0.476 nan 8.250 nan 0.000 0.457 222 H N 0.114 119.186 119.070 0.003 0.000 2.457 222 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 222 H C 0.950 176.279 175.328 0.002 0.000 1.092 222 H CA 1.684 57.733 56.048 0.002 0.000 1.309 222 H CB -0.133 29.630 29.762 0.001 0.000 1.382 222 H HN 0.258 nan 8.280 nan 0.000 0.535 223 D N 0.894 120.944 120.400 -0.582 0.000 2.460 223 D HA -0.036 4.604 4.640 -0.000 0.000 0.229 223 D C 1.651 177.855 176.300 -0.160 0.000 1.170 223 D CA -0.345 53.473 54.000 -0.303 0.000 0.827 223 D CB -0.220 40.353 40.800 -0.378 0.000 0.973 223 D HN 0.388 nan 8.370 nan 0.000 0.496 224 L N 0.791 121.947 121.223 -0.113 0.000 2.081 224 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 224 L C 1.366 178.212 176.870 -0.041 0.000 1.080 224 L CA 1.936 56.739 54.840 -0.063 0.000 0.754 224 L CB -0.404 41.634 42.059 -0.036 0.000 0.893 224 L HN -0.033 nan 8.230 nan 0.000 0.433 225 D N -1.237 119.144 120.400 -0.032 0.000 2.144 225 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 225 D C 2.079 178.364 176.300 -0.025 0.000 0.978 225 D CA 1.049 55.037 54.000 -0.021 0.000 0.833 225 D CB 0.107 40.899 40.800 -0.012 0.000 0.961 225 D HN 0.425 nan 8.370 nan 0.000 0.470 226 Q N 0.765 120.545 119.800 -0.032 0.000 2.084 226 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 226 Q C 2.372 178.356 176.000 -0.028 0.000 0.978 226 Q CA 0.619 56.404 55.803 -0.031 0.000 0.844 226 Q CB -0.374 28.344 28.738 -0.034 0.000 0.898 226 Q HN 0.391 nan 8.270 nan 0.000 0.426 227 I N -0.123 120.425 120.570 -0.037 0.000 2.163 227 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 227 I C 1.702 177.811 176.117 -0.015 0.000 1.085 227 I CA 0.886 62.170 61.300 -0.026 0.000 1.347 227 I CB -0.368 37.612 38.000 -0.033 0.000 1.044 227 I HN 0.213 nan 8.210 nan 0.000 0.408 228 I N 0.647 121.207 120.570 -0.017 0.000 2.226 228 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 228 I C 2.566 178.674 176.117 -0.015 0.000 1.100 228 I CA 1.549 62.841 61.300 -0.013 0.000 1.374 228 I CB -1.314 36.679 38.000 -0.013 0.000 1.057 228 I HN 0.428 nan 8.210 nan 0.000 0.413 229 E N 0.245 120.436 120.200 -0.015 0.000 2.110 229 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 229 E C 2.488 179.093 176.600 0.009 0.000 0.988 229 E CA 1.678 58.070 56.400 -0.013 0.000 0.804 229 E CB -0.053 29.633 29.700 -0.023 0.000 0.745 229 E HN 0.519 nan 8.360 nan 0.000 0.458 230 C N 0.158 119.465 119.300 0.012 0.000 2.466 230 C HA -0.018 4.442 4.460 -0.000 0.000 0.278 230 C C 2.565 177.564 174.990 0.016 0.000 1.288 230 C CA 0.372 59.416 59.018 0.043 0.000 1.722 230 C CB -1.032 26.726 27.740 0.031 0.000 2.017 230 C HN 0.525 nan 8.230 nan 0.000 0.488 231 I N 1.117 121.678 120.570 -0.015 0.000 2.163 231 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 231 I C 2.227 178.256 176.117 -0.147 0.000 1.085 231 I CA 2.012 63.279 61.300 -0.057 0.000 1.347 231 I CB -0.574 37.413 38.000 -0.021 0.000 1.044 231 I HN 0.360 nan 8.210 nan 0.000 0.408 232 D N -0.558 119.781 120.400 -0.102 0.000 2.144 232 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 232 D C 2.007 178.244 176.300 -0.105 0.000 0.978 232 D CA 1.297 55.216 54.000 -0.134 0.000 0.833 232 D CB -0.312 40.447 40.800 -0.068 0.000 0.961 232 D HN 0.386 nan 8.370 nan 0.000 0.470 233 H N 1.428 120.420 119.070 -0.129 0.000 2.293 233 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 233 H C 1.792 177.046 175.328 -0.123 0.000 1.082 233 H CA 1.850 57.835 56.048 -0.104 0.000 1.308 233 H CB -0.003 29.721 29.762 -0.063 0.000 1.375 233 H HN 0.127 nan 8.280 nan 0.000 0.495 234 E N -0.099 119.959 120.200 -0.237 0.000 2.070 234 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 234 E C 2.386 178.778 176.600 -0.346 0.000 1.004 234 E CA 0.936 57.169 56.400 -0.279 0.000 0.805 234 E CB -0.253 29.350 29.700 -0.161 0.000 0.744 234 E HN 0.602 nan 8.360 nan 0.000 0.451 235 A N 1.901 124.382 122.820 -0.565 0.000 1.892 235 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 235 A C 1.997 179.323 177.584 -0.430 0.000 1.188 235 A CA 2.145 53.611 52.037 -0.952 0.000 0.631 235 A CB -0.700 17.573 19.000 -1.211 0.000 0.822 235 A HN 0.371 nan 8.150 nan 0.000 0.447 236 E N -0.334 119.697 120.200 -0.280 0.000 2.072 236 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 236 E C 1.914 178.447 176.600 -0.113 0.000 0.985 236 E CA 1.234 57.545 56.400 -0.148 0.000 0.801 236 E CB -0.449 29.200 29.700 -0.085 0.000 0.750 236 E HN 0.671 nan 8.360 nan 0.000 0.452 237 I N 0.819 121.288 120.570 -0.169 0.000 2.179 237 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 237 I C 2.383 178.468 176.117 -0.052 0.000 1.088 237 I CA 1.182 62.404 61.300 -0.130 0.000 1.357 237 I CB -0.253 37.624 38.000 -0.204 0.000 1.051 237 I HN 0.025 nan 8.210 nan 0.000 0.409 238 F N 0.817 120.651 119.950 -0.195 0.000 2.091 238 F HA -0.328 4.199 4.527 -0.000 0.000 0.299 238 F C 2.498 178.256 175.800 -0.070 0.000 1.103 238 F CA 1.719 59.641 58.000 -0.129 0.000 1.228 238 F CB -0.061 38.858 39.000 -0.134 0.000 0.984 238 F HN -0.028 nan 8.300 nan 0.000 0.477 239 M N 0.118 119.851 119.600 0.221 0.000 2.296 239 M HA -0.187 4.293 4.480 -0.000 0.000 0.265 239 M C 2.008 178.324 176.300 0.027 0.000 1.064 239 M CA 1.406 56.800 55.300 0.158 0.000 1.109 239 M CB -1.365 31.313 32.600 0.130 0.000 1.396 239 M HN 0.335 nan 8.290 nan 0.000 0.430 240 Q N -0.520 119.271 119.800 -0.016 0.000 2.050 240 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 240 Q C 2.232 178.190 176.000 -0.070 0.000 0.980 240 Q CA 1.086 56.865 55.803 -0.039 0.000 0.840 240 Q CB -0.198 28.515 28.738 -0.043 0.000 0.898 240 Q HN 0.396 nan 8.270 nan 0.000 0.424 241 R N 0.257 120.685 120.500 -0.121 0.000 2.105 241 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 241 R C 2.197 178.399 176.300 -0.163 0.000 1.135 241 R CA 0.948 56.950 56.100 -0.162 0.000 0.967 241 R CB -0.736 29.409 30.300 -0.258 0.000 0.861 241 R HN 0.178 nan 8.270 nan 0.000 0.442 242 V N 1.117 120.928 119.914 -0.173 0.000 2.828 242 V HA -0.226 3.894 4.120 -0.000 0.000 0.260 242 V C 1.387 177.450 176.094 -0.052 0.000 1.101 242 V CA 1.667 63.900 62.300 -0.112 0.000 1.123 242 V CB -0.322 31.487 31.823 -0.023 0.000 0.704 242 V HN 0.376 nan 8.190 nan 0.000 0.493 243 Q N -0.546 119.227 119.800 -0.046 0.000 2.188 243 Q HA 0.174 4.514 4.340 -0.000 0.000 0.212 243 Q C 0.779 176.759 176.000 -0.034 0.000 0.846 243 Q CA -0.040 55.745 55.803 -0.029 0.000 0.989 243 Q CB 0.630 29.358 28.738 -0.017 0.000 1.114 243 Q HN 0.710 nan 8.270 nan 0.000 0.488 244 S N -0.871 114.800 115.700 -0.049 0.000 2.603 244 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 244 S C -1.857 172.722 174.600 -0.035 0.000 1.317 244 S CA -1.188 56.986 58.200 -0.045 0.000 1.012 244 S CB 1.043 64.207 63.200 -0.060 0.000 0.926 244 S HN -0.128 nan 8.310 nan 0.000 0.539 245 P HA -0.063 nan 4.420 nan 0.000 0.215 245 P C 1.111 178.397 177.300 -0.023 0.000 1.157 245 P CA 1.185 64.272 63.100 -0.022 0.000 0.868 245 P CB -0.028 31.660 31.700 -0.020 0.000 0.788 246 E N -0.916 119.267 120.200 -0.029 0.000 2.065 246 E HA -0.166 4.184 4.350 -0.000 0.000 0.201 246 E C 1.249 177.832 176.600 -0.029 0.000 1.016 246 E CA 1.171 57.553 56.400 -0.029 0.000 0.818 246 E CB -0.755 28.923 29.700 -0.037 0.000 0.749 246 E HN 0.224 nan 8.360 nan 0.000 0.453 247 M N 0.000 119.576 119.600 -0.040 0.000 2.572 247 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 247 M CA 0.000 55.278 55.300 -0.038 0.000 0.988 247 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 247 M HN 0.000 nan 8.290 nan 0.000 0.411