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 1mxv_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.024 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 5 T N 1.813 116.383 114.554 0.028 0.000 2.870 5 T HA 0.391 4.741 4.350 -0.000 0.000 0.300 5 T C 0.328 175.044 174.700 0.026 0.000 0.989 5 T CA -0.254 61.877 62.100 0.053 0.000 1.139 5 T CB 0.674 69.565 68.868 0.038 0.000 0.920 5 T HN 0.544 nan 8.240 nan 0.000 0.537 6 V N 5.080 125.018 119.914 0.040 0.000 2.470 6 V HA 0.101 4.221 4.120 -0.000 0.000 0.276 6 V C 0.450 176.555 176.094 0.017 0.000 1.040 6 V CA -0.456 61.800 62.300 -0.075 0.000 1.008 6 V CB 1.018 32.617 31.823 -0.373 0.000 0.990 6 V HN 0.660 nan 8.190 nan 0.000 0.477 7 V N 6.877 126.775 119.914 -0.027 0.000 2.408 7 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 7 V C 0.172 176.259 176.094 -0.011 0.000 1.047 7 V CA -0.234 62.066 62.300 -0.000 0.000 0.937 7 V CB 1.271 33.083 31.823 -0.019 0.000 0.999 7 V HN 0.603 nan 8.190 nan 0.000 0.472 8 V N 4.517 124.453 119.914 0.037 0.000 2.370 8 V HA 0.363 4.483 4.120 -0.000 0.000 0.279 8 V C 0.447 176.524 176.094 -0.029 0.000 1.029 8 V CA -0.192 62.115 62.300 0.012 0.000 0.870 8 V CB 1.722 33.593 31.823 0.079 0.000 0.984 8 V HN 0.904 nan 8.190 nan 0.000 0.451 9 T N 3.739 118.257 114.554 -0.061 0.000 2.829 9 T HA 0.641 4.990 4.350 -0.000 0.000 0.282 9 T C -0.282 174.354 174.700 -0.107 0.000 0.990 9 T CA 0.018 62.068 62.100 -0.083 0.000 1.028 9 T CB 1.376 70.197 68.868 -0.079 0.000 0.951 9 T HN 0.931 nan 8.240 nan 0.000 0.460 10 T N 3.382 117.850 114.554 -0.144 0.000 2.731 10 T HA 0.671 5.021 4.350 -0.000 0.000 0.300 10 T C -1.726 172.847 174.700 -0.211 0.000 1.283 10 T CA -0.664 61.333 62.100 -0.171 0.000 1.005 10 T CB 1.195 69.959 68.868 -0.173 0.000 1.420 10 T HN 0.683 nan 8.240 nan 0.000 0.503 11 I N 1.375 121.806 120.570 -0.232 0.000 2.730 11 I HA 0.547 4.716 4.170 -0.000 0.000 0.298 11 I C -1.015 175.000 176.117 -0.170 0.000 1.089 11 I CA -1.348 59.803 61.300 -0.249 0.000 1.041 11 I CB 1.751 39.489 38.000 -0.437 0.000 1.235 11 I HN 0.588 nan 8.210 nan 0.000 0.423 12 L N 5.879 127.028 121.223 -0.124 0.000 2.462 12 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 12 L C -0.665 176.194 176.870 -0.019 0.000 1.166 12 L CA 0.311 55.114 54.840 -0.061 0.000 0.964 12 L CB -0.316 41.725 42.059 -0.029 0.000 1.294 12 L HN 0.477 nan 8.230 nan 0.000 0.449 13 E N 1.864 122.067 120.200 0.006 0.000 2.283 13 E HA 0.260 4.610 4.350 -0.000 0.000 0.258 13 E C -0.903 175.721 176.600 0.039 0.000 0.893 13 E CA -0.349 56.097 56.400 0.078 0.000 0.798 13 E CB 1.351 31.146 29.700 0.158 0.000 1.242 13 E HN 0.310 nan 8.360 nan 0.000 0.414 14 S N 5.767 121.430 115.700 -0.063 0.000 2.549 14 S HA 0.213 4.683 4.470 -0.000 0.000 0.283 14 S C -1.845 172.312 174.600 -0.738 0.000 1.320 14 S CA -0.748 57.273 58.200 -0.300 0.000 1.058 14 S CB 0.855 63.967 63.200 -0.146 0.000 0.882 14 S HN 0.520 nan 8.310 nan 0.000 0.498 15 P HA 0.200 nan 4.420 nan 0.000 0.259 15 P C -0.100 176.692 177.300 -0.848 0.000 1.530 15 P CA -0.073 62.443 63.100 -0.973 0.000 1.022 15 P CB -0.005 31.027 31.700 -1.113 0.000 1.514 16 Y N 0.136 120.193 120.300 -0.405 0.000 2.153 16 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 16 Y C 1.444 177.177 175.900 -0.278 0.000 1.127 16 Y CA 1.107 59.062 58.100 -0.241 0.000 1.131 16 Y CB -0.193 38.198 38.460 -0.114 0.000 0.995 16 Y HN -0.234 nan 8.280 nan 0.000 0.505 17 V N 1.077 120.940 119.914 -0.085 0.000 2.668 17 V HA 0.407 4.526 4.120 -0.000 0.000 0.304 17 V C -0.724 175.329 176.094 -0.069 0.000 1.071 17 V CA -0.938 61.298 62.300 -0.107 0.000 0.894 17 V CB 1.865 33.619 31.823 -0.116 0.000 1.008 17 V HN 0.073 nan 8.190 nan 0.000 0.425 18 M N 4.596 124.186 119.600 -0.017 0.000 2.470 18 M HA 0.615 5.095 4.480 -0.000 0.000 0.285 18 M C -0.984 175.389 176.300 0.121 0.000 1.213 18 M CA -0.699 54.623 55.300 0.037 0.000 0.901 18 M CB 2.470 35.069 32.600 -0.002 0.000 1.718 18 M HN 0.331 nan 8.290 nan 0.000 0.469 19 M N 2.001 121.654 119.600 0.087 0.000 2.219 19 M HA 0.278 4.758 4.480 -0.000 0.000 0.353 19 M C -0.176 176.171 176.300 0.078 0.000 1.304 19 M CA 0.310 55.611 55.300 0.002 0.000 1.115 19 M CB -0.090 32.412 32.600 -0.164 0.000 1.664 19 M HN 0.573 nan 8.290 nan 0.000 0.459 20 K N 2.145 122.592 120.400 0.079 0.000 2.355 20 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 20 K C 1.449 178.132 176.600 0.139 0.000 1.003 20 K CA 0.203 56.554 56.287 0.107 0.000 0.957 20 K CB 0.472 33.018 32.500 0.077 0.000 0.939 20 K HN 0.697 nan 8.250 nan 0.000 0.482 21 K N 1.295 121.753 120.400 0.098 0.000 2.107 21 K HA -0.252 4.067 4.320 -0.000 0.000 0.211 21 K C 1.462 178.066 176.600 0.006 0.000 1.049 21 K CA 2.591 58.919 56.287 0.068 0.000 0.927 21 K CB -1.649 nan 32.500 nan 0.000 0.714 21 K HN 0.847 nan 8.250 nan 0.000 0.452 22 N N 1.187 119.876 118.700 -0.018 0.000 2.671 22 N HA 0.357 5.097 4.740 -0.000 0.000 0.303 22 N C 0.962 176.395 175.510 -0.127 0.000 1.351 22 N CA 0.493 53.483 53.050 -0.100 0.000 0.991 22 N CB -0.747 nan 38.487 nan 0.000 1.307 22 N HN 0.897 nan 8.380 nan 0.000 0.512 23 H N -3.052 115.984 119.070 -0.057 0.000 2.456 23 H HA 0.042 4.598 4.556 -0.000 0.000 0.296 23 H C 1.951 177.226 175.328 -0.088 0.000 1.079 23 H CA 1.903 57.889 56.048 -0.103 0.000 1.322 23 H CB -0.280 29.388 29.762 -0.156 0.000 1.388 23 H HN 0.492 nan 8.280 nan 0.000 0.538 24 E N 1.896 121.758 120.200 -0.564 0.000 2.204 24 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 24 E C 1.946 178.472 176.600 -0.124 0.000 0.990 24 E CA 1.579 57.813 56.400 -0.278 0.000 0.821 24 E CB -0.535 nan 29.700 nan 0.000 0.750 24 E HN 0.546 nan 8.360 nan 0.000 0.477 25 M N -0.610 118.919 119.600 -0.118 0.000 2.556 25 M HA 0.336 4.816 4.480 -0.000 0.000 0.245 25 M C 0.585 176.859 176.300 -0.043 0.000 1.128 25 M CA 0.370 55.630 55.300 -0.067 0.000 1.069 25 M CB -0.383 32.180 32.600 -0.061 0.000 1.469 25 M HN 0.206 nan 8.290 nan 0.000 0.494 26 L N -0.387 120.812 121.223 -0.039 0.000 2.298 26 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 26 L C -0.039 176.813 176.870 -0.030 0.000 1.010 26 L CA -0.787 54.035 54.840 -0.030 0.000 0.812 26 L CB 1.425 43.466 42.059 -0.031 0.000 1.331 26 L HN 0.033 nan 8.230 nan 0.000 0.450 27 E N -0.875 119.306 120.200 -0.031 0.000 2.369 27 E HA 0.516 4.865 4.350 -0.000 0.000 0.270 27 E C -0.162 176.421 176.600 -0.029 0.000 0.909 27 E CA -0.359 56.025 56.400 -0.027 0.000 0.775 27 E CB 2.138 31.828 29.700 -0.018 0.000 1.270 27 E HN 0.756 nan 8.360 nan 0.000 0.445 28 G N 2.301 111.092 108.800 -0.014 0.000 2.614 28 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.303 28 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.303 28 G C 0.635 175.562 174.900 0.044 0.000 1.270 28 G CA 0.642 45.748 45.100 0.011 0.000 0.988 28 G HN 0.622 nan 8.290 nan 0.000 0.551 29 N N 1.531 120.256 118.700 0.042 0.000 2.289 29 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 29 N C 1.899 177.474 175.510 0.107 0.000 1.016 29 N CA 1.501 54.622 53.050 0.119 0.000 0.872 29 N CB -0.258 38.224 38.487 -0.007 0.000 0.973 29 N HN 0.604 nan 8.380 nan 0.000 0.433 30 E N 0.720 120.933 120.200 0.022 0.000 2.409 30 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 30 E C 1.565 178.140 176.600 -0.042 0.000 1.024 30 E CA 0.277 56.684 56.400 0.010 0.000 0.861 30 E CB -0.110 29.588 29.700 -0.002 0.000 0.788 30 E HN 0.447 nan 8.360 nan 0.000 0.521 31 R N -0.370 120.027 120.500 -0.172 0.000 2.189 31 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 31 R C 0.267 176.279 176.300 -0.480 0.000 1.074 31 R CA 0.661 56.532 56.100 -0.380 0.000 0.991 31 R CB 0.082 29.971 30.300 -0.684 0.000 0.883 31 R HN 0.140 nan 8.270 nan 0.000 0.457 32 Y N 0.396 120.713 120.300 0.029 0.000 2.567 32 Y HA 0.314 4.864 4.550 -0.000 0.000 0.333 32 Y C 0.068 175.983 175.900 0.025 0.000 1.106 32 Y CA -1.358 56.748 58.100 0.010 0.000 1.157 32 Y CB 1.275 39.727 38.460 -0.013 0.000 1.277 32 Y HN -0.014 nan 8.280 nan 0.000 0.490 33 E N -0.178 120.119 120.200 0.161 0.000 2.413 33 E HA 0.822 5.171 4.350 -0.000 0.000 0.277 33 E C -0.785 175.689 176.600 -0.210 0.000 0.958 33 E CA -1.261 55.191 56.400 0.087 0.000 0.779 33 E CB 2.605 32.433 29.700 0.213 0.000 1.278 33 E HN 0.919 nan 8.360 nan 0.000 0.456 34 G N 0.137 108.578 108.800 -0.598 0.000 2.369 34 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.307 34 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.307 34 G C -0.653 173.528 174.900 -1.198 0.000 1.327 34 G CA -0.335 43.898 45.100 -1.445 0.000 0.963 34 G HN 0.600 nan 8.290 nan 0.000 0.590 35 Y N -0.082 119.366 120.300 -1.420 0.000 2.128 35 Y HA -0.142 4.407 4.550 -0.000 0.000 0.284 35 Y C 2.953 178.746 175.900 -0.178 0.000 1.154 35 Y CA 3.137 60.898 58.100 -0.564 0.000 1.149 35 Y CB -0.406 37.943 38.460 -0.185 0.000 0.976 35 Y HN 0.542 nan 8.280 nan 0.000 0.505 36 C N -1.064 118.305 119.300 0.116 0.000 2.446 36 C HA -0.049 4.411 4.460 -0.000 0.000 0.279 36 C C 2.762 177.698 174.990 -0.089 0.000 1.366 36 C CA 0.772 59.809 59.018 0.031 0.000 1.763 36 C CB -1.097 26.698 27.740 0.091 0.000 1.929 36 C HN 0.505 nan 8.230 nan 0.000 0.509 37 V N 1.062 120.920 119.914 -0.094 0.000 2.358 37 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 37 V C 2.077 178.165 176.094 -0.009 0.000 1.047 37 V CA 2.126 64.412 62.300 -0.023 0.000 1.035 37 V CB -0.595 31.239 31.823 0.018 0.000 0.658 37 V HN 0.431 nan 8.190 nan 0.000 0.452 38 D N -0.134 120.247 120.400 -0.032 0.000 2.117 38 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 38 D C 1.899 178.139 176.300 -0.100 0.000 0.982 38 D CA 0.947 54.949 54.000 0.004 0.000 0.828 38 D CB -0.260 40.599 40.800 0.099 0.000 0.967 38 D HN 0.311 nan 8.370 nan 0.000 0.464 39 L N 0.765 121.856 121.223 -0.220 0.000 2.093 39 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 39 L C 2.041 178.779 176.870 -0.220 0.000 1.085 39 L CA 1.529 56.206 54.840 -0.272 0.000 0.755 39 L CB -0.814 40.994 42.059 -0.418 0.000 0.904 39 L HN -0.030 nan 8.230 nan 0.000 0.435 40 A N -0.409 122.283 122.820 -0.212 0.000 1.877 40 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 40 A C 2.475 179.802 177.584 -0.430 0.000 1.186 40 A CA 1.874 53.721 52.037 -0.317 0.000 0.620 40 A CB -1.202 17.628 19.000 -0.282 0.000 0.822 40 A HN 0.557 nan 8.150 nan 0.000 0.443 41 A N -0.561 122.147 122.820 -0.187 0.000 1.908 41 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 41 A C 1.998 179.515 177.584 -0.111 0.000 1.181 41 A CA 1.806 53.814 52.037 -0.049 0.000 0.627 41 A CB -0.428 18.621 19.000 0.082 0.000 0.818 41 A HN 0.485 nan 8.150 nan 0.000 0.445 42 E N -0.233 119.912 120.200 -0.091 0.000 2.072 42 E HA -0.098 4.251 4.350 -0.000 0.000 0.190 42 E C 2.027 178.625 176.600 -0.004 0.000 0.982 42 E CA 0.945 57.340 56.400 -0.008 0.000 0.803 42 E CB -0.349 29.361 29.700 0.017 0.000 0.755 42 E HN 0.726 nan 8.360 nan 0.000 0.453 43 I N 1.132 121.624 120.570 -0.129 0.000 2.226 43 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 43 I C 2.495 178.396 176.117 -0.358 0.000 1.100 43 I CA 1.067 62.283 61.300 -0.139 0.000 1.374 43 I CB -0.313 37.621 38.000 -0.109 0.000 1.057 43 I HN -0.002 nan 8.210 nan 0.000 0.413 44 A N 0.677 123.103 122.820 -0.655 0.000 1.902 44 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 44 A C 2.345 179.530 177.584 -0.666 0.000 1.181 44 A CA 1.621 52.925 52.037 -1.221 0.000 0.623 44 A CB -0.434 18.046 19.000 -0.866 0.000 0.818 44 A HN 0.298 nan 8.150 nan 0.000 0.443 45 K N -1.178 119.017 120.400 -0.342 0.000 2.002 45 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 45 K C 2.023 178.459 176.600 -0.273 0.000 1.048 45 K CA 1.513 57.642 56.287 -0.264 0.000 0.930 45 K CB -0.396 31.953 32.500 -0.253 0.000 0.714 45 K HN 0.622 nan 8.250 nan 0.000 0.438 46 H N -0.477 118.497 119.070 -0.160 0.000 2.423 46 H HA -0.069 4.487 4.556 -0.000 0.000 0.297 46 H C 2.053 177.330 175.328 -0.084 0.000 1.075 46 H CA 1.084 57.072 56.048 -0.099 0.000 1.342 46 H CB 0.037 29.753 29.762 -0.076 0.000 1.395 46 H HN 0.269 nan 8.280 nan 0.000 0.530 47 C N -0.357 118.922 119.300 -0.034 0.000 2.673 47 C HA 0.251 4.711 4.460 -0.000 0.000 0.264 47 C C 1.582 176.591 174.990 0.032 0.000 1.304 47 C CA 0.571 59.612 59.018 0.038 0.000 1.727 47 C CB -0.429 27.415 27.740 0.173 0.000 1.932 47 C HN 0.791 nan 8.230 nan 0.000 0.563 48 G N 1.756 110.490 108.800 -0.110 0.000 2.289 48 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.280 48 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.280 48 G C -0.371 174.570 174.900 0.068 0.000 1.089 48 G CA 0.460 45.534 45.100 -0.043 0.000 0.939 48 G HN 0.757 nan 8.290 nan 0.000 0.499 49 F N -1.904 118.075 119.950 0.048 0.000 2.613 49 F HA 0.895 5.421 4.527 -0.000 0.000 0.314 49 F C -0.269 175.612 175.800 0.135 0.000 1.075 49 F CA -2.130 55.911 58.000 0.068 0.000 0.945 49 F CB 1.026 40.058 39.000 0.053 0.000 1.310 49 F HN 0.078 nan 8.300 nan 0.000 0.467 50 K N 1.388 122.051 120.400 0.438 0.000 2.118 50 K HA 0.643 4.963 4.320 -0.000 0.000 0.267 50 K C -1.304 175.596 176.600 0.500 0.000 0.991 50 K CA -0.484 56.002 56.287 0.331 0.000 0.916 50 K CB 1.380 33.964 32.500 0.140 0.000 1.041 50 K HN 0.816 nan 8.250 nan 0.000 0.455 51 Y N -1.542 118.891 120.300 0.222 0.000 2.615 51 Y HA 0.688 5.238 4.550 -0.000 0.000 0.341 51 Y C -0.726 175.236 175.900 0.103 0.000 1.089 51 Y CA -1.566 56.651 58.100 0.194 0.000 1.049 51 Y CB 1.607 40.259 38.460 0.319 0.000 1.296 51 Y HN 0.513 nan 8.280 nan 0.000 0.470 52 K N 2.849 123.332 120.400 0.138 0.000 2.545 52 K HA 0.527 4.847 4.320 -0.000 0.000 0.252 52 K C -1.866 174.813 176.600 0.131 0.000 0.948 52 K CA -0.553 55.758 56.287 0.041 0.000 0.827 52 K CB 1.201 33.717 32.500 0.026 0.000 1.128 52 K HN 0.909 nan 8.250 nan 0.000 0.429 53 L N 3.753 125.056 121.223 0.132 0.000 2.367 53 L HA 0.305 4.644 4.340 -0.000 0.000 0.275 53 L C 0.248 177.107 176.870 -0.018 0.000 1.129 53 L CA -0.186 54.695 54.840 0.068 0.000 0.839 53 L CB 1.146 43.221 42.059 0.026 0.000 1.133 53 L HN 0.782 nan 8.230 nan 0.000 0.453 54 T N 0.634 115.141 114.554 -0.079 0.000 2.916 54 T HA 0.545 4.894 4.350 -0.000 0.000 0.298 54 T C -0.453 174.161 174.700 -0.144 0.000 1.031 54 T CA -0.860 61.194 62.100 -0.077 0.000 0.993 54 T CB 1.658 70.509 68.868 -0.028 0.000 1.045 54 T HN 0.158 nan 8.240 nan 0.000 0.454 55 I N 3.305 123.790 120.570 -0.142 0.000 2.416 55 I HA 0.207 4.376 4.170 -0.000 0.000 0.288 55 I C 1.133 177.193 176.117 -0.095 0.000 1.051 55 I CA -0.981 60.228 61.300 -0.151 0.000 1.375 55 I CB 1.102 39.032 38.000 -0.118 0.000 1.407 55 I HN 0.676 nan 8.210 nan 0.000 0.516 56 V N 7.817 127.666 119.914 -0.109 0.000 2.584 56 V HA 0.016 4.136 4.120 -0.000 0.000 0.303 56 V C 1.653 177.716 176.094 -0.053 0.000 1.035 56 V CA 0.953 63.205 62.300 -0.080 0.000 1.172 56 V CB 0.884 32.643 31.823 -0.106 0.000 0.896 56 V HN 1.045 nan 8.190 nan 0.000 0.486 57 G N 5.240 114.024 108.800 -0.027 0.000 2.529 57 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 57 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 57 G C 0.876 175.770 174.900 -0.009 0.000 1.177 57 G CA 1.048 46.141 45.100 -0.012 0.000 0.773 57 G HN 1.035 nan 8.290 nan 0.000 0.573 58 D N -0.465 119.933 120.400 -0.003 0.000 2.340 58 D HA 0.235 4.874 4.640 -0.000 0.000 0.220 58 D C 1.693 177.991 176.300 -0.004 0.000 1.039 58 D CA 0.569 54.572 54.000 0.005 0.000 0.866 58 D CB -0.732 40.081 40.800 0.022 0.000 0.913 58 D HN 0.591 nan 8.370 nan 0.000 0.523 59 G N 0.239 109.019 108.800 -0.033 0.000 2.225 59 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.267 59 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.267 59 G C 0.025 174.888 174.900 -0.063 0.000 1.024 59 G CA 0.534 45.599 45.100 -0.057 0.000 0.784 59 G HN 0.498 nan 8.290 nan 0.000 0.507 60 K N -1.800 118.569 120.400 -0.053 0.000 2.238 60 K HA 0.612 4.931 4.320 -0.000 0.000 0.239 60 K C 0.568 177.128 176.600 -0.066 0.000 0.987 60 K CA -1.081 55.211 56.287 0.009 0.000 0.857 60 K CB 1.171 33.721 32.500 0.083 0.000 1.154 60 K HN -0.003 nan 8.250 nan 0.000 0.439 61 Y N 0.314 120.643 120.300 0.050 0.000 2.201 61 Y HA 0.125 4.675 4.550 -0.000 0.000 0.292 61 Y C 1.096 177.048 175.900 0.087 0.000 1.119 61 Y CA 0.904 59.032 58.100 0.046 0.000 1.127 61 Y CB 0.584 39.069 38.460 0.041 0.000 1.019 61 Y HN 0.783 nan 8.280 nan 0.000 0.514 62 G N -0.672 108.306 108.800 0.297 0.000 2.026 62 G HA2 0.499 4.459 3.960 -0.000 0.000 0.208 62 G HA3 0.499 4.459 3.960 -0.000 0.000 0.208 62 G C -1.771 173.365 174.900 0.394 0.000 1.640 62 G CA -0.393 44.901 45.100 0.324 0.000 0.946 62 G HN 0.413 nan 8.290 nan 0.000 0.709 63 A N 2.300 125.325 122.820 0.342 0.000 2.572 63 A HA 0.927 5.247 4.320 -0.000 0.000 0.295 63 A C -0.378 177.019 177.584 -0.311 0.000 1.072 63 A CA -0.817 51.268 52.037 0.080 0.000 0.691 63 A CB 1.835 20.847 19.000 0.020 0.000 1.291 63 A HN 1.097 nan 8.150 nan 0.000 0.404 64 R N 1.628 121.588 120.500 -0.900 0.000 2.255 64 R HA 0.257 4.597 4.340 -0.000 0.000 0.326 64 R C -1.055 174.941 176.300 -0.506 0.000 0.986 64 R CA -0.457 54.961 56.100 -1.138 0.000 0.847 64 R CB 0.736 29.987 30.300 -1.747 0.000 1.111 64 R HN 0.815 nan 8.270 nan 0.000 0.452 65 D N 3.760 123.966 120.400 -0.324 0.000 2.358 65 D HA 0.052 4.691 4.640 -0.000 0.000 0.258 65 D C -0.701 175.503 176.300 -0.162 0.000 1.223 65 D CA 0.074 53.967 54.000 -0.179 0.000 0.886 65 D CB 0.974 41.711 40.800 -0.106 0.000 1.120 65 D HN 0.633 nan 8.370 nan 0.000 0.482 66 A N 3.367 126.109 122.820 -0.130 0.000 2.492 66 A HA 0.473 4.793 4.320 -0.000 0.000 0.254 66 A C 1.095 178.641 177.584 -0.064 0.000 1.091 66 A CA 0.979 52.959 52.037 -0.095 0.000 0.768 66 A CB -0.056 18.900 19.000 -0.072 0.000 1.028 66 A HN 0.905 nan 8.150 nan 0.000 0.498 67 D N 0.636 121.005 120.400 -0.053 0.000 2.309 67 D HA -0.232 4.408 4.640 -0.000 0.000 0.250 67 D C 1.428 177.709 176.300 -0.032 0.000 0.813 67 D CA 1.513 55.493 54.000 -0.035 0.000 1.614 67 D CB -1.757 nan 40.800 nan 0.000 1.373 67 D HN 1.016 nan 8.370 nan 0.000 0.708 68 T N -0.653 113.877 114.554 -0.041 0.000 3.054 68 T HA 0.357 4.707 4.350 -0.000 0.000 0.259 68 T C 2.130 176.812 174.700 -0.030 0.000 1.092 68 T CA 3.702 65.782 62.100 -0.033 0.000 1.121 68 T CB -0.478 68.368 68.868 -0.035 0.000 0.912 68 T HN 1.996 nan 8.240 nan 0.000 0.489 69 K N 0.324 120.688 120.400 -0.060 0.000 3.349 69 K HA -0.187 4.132 4.320 -0.000 0.000 0.310 69 K C 0.247 176.822 176.600 -0.043 0.000 1.267 69 K CA 1.603 57.849 56.287 -0.070 0.000 0.920 69 K CB -2.980 29.517 32.500 -0.005 0.000 1.240 69 K HN 0.687 nan 8.250 nan 0.000 0.453 70 I N -0.228 120.327 120.570 -0.025 0.000 2.395 70 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 70 I C 0.751 176.915 176.117 0.078 0.000 1.023 70 I CA -0.882 60.480 61.300 0.103 0.000 1.350 70 I CB 0.961 38.985 38.000 0.039 0.000 1.409 70 I HN 0.349 nan 8.210 nan 0.000 0.507 71 W N 6.222 127.693 121.300 0.285 0.000 2.315 71 W HA 0.219 4.879 4.660 -0.000 0.000 0.316 71 W C 0.408 177.052 176.519 0.208 0.000 1.211 71 W CA -0.141 57.312 57.345 0.181 0.000 1.201 71 W CB 0.707 30.202 29.460 0.058 0.000 1.184 71 W HN 0.522 nan 8.180 nan 0.000 0.544 72 N N 1.538 120.446 118.700 0.346 0.000 2.813 72 N HA 0.790 5.530 4.740 -0.000 0.000 0.320 72 N C 0.588 176.228 175.510 0.218 0.000 1.315 72 N CA 0.010 53.199 53.050 0.232 0.000 0.871 72 N CB -0.126 38.440 38.487 0.132 0.000 1.241 72 N HN 0.679 nan 8.380 nan 0.000 0.602 73 G N -0.702 108.177 108.800 0.132 0.000 2.601 73 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.261 73 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.261 73 G C 0.643 175.572 174.900 0.048 0.000 1.289 73 G CA 0.574 45.722 45.100 0.080 0.000 0.920 73 G HN 0.671 nan 8.290 nan 0.000 0.571 74 M N -0.624 118.974 119.600 -0.004 0.000 2.159 74 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 74 M C 2.795 179.066 176.300 -0.048 0.000 1.063 74 M CA 1.974 57.249 55.300 -0.041 0.000 1.110 74 M CB -0.536 32.018 32.600 -0.076 0.000 1.374 74 M HN 0.381 nan 8.290 nan 0.000 0.411 75 V N 0.313 120.214 119.914 -0.021 0.000 2.287 75 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 75 V C 2.586 178.579 176.094 -0.168 0.000 1.053 75 V CA 2.241 64.454 62.300 -0.144 0.000 1.027 75 V CB -1.703 30.040 31.823 -0.134 0.000 0.646 75 V HN 0.635 nan 8.190 nan 0.000 0.447 76 G N -0.542 108.283 108.800 0.040 0.000 2.442 76 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 76 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 76 G C 1.441 176.381 174.900 0.066 0.000 1.141 76 G CA 0.818 45.991 45.100 0.121 0.000 0.763 76 G HN 0.585 nan 8.290 nan 0.000 0.554 77 E N 0.091 120.317 120.200 0.044 0.000 2.153 77 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 77 E C 2.548 179.115 176.600 -0.056 0.000 0.988 77 E CA 0.512 56.928 56.400 0.026 0.000 0.811 77 E CB -0.150 29.547 29.700 -0.004 0.000 0.746 77 E HN 0.434 nan 8.360 nan 0.000 0.466 78 L N 0.386 121.523 121.223 -0.143 0.000 2.095 78 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 78 L C 2.530 179.243 176.870 -0.262 0.000 1.080 78 L CA 0.524 55.245 54.840 -0.198 0.000 0.759 78 L CB -0.415 41.492 42.059 -0.254 0.000 0.914 78 L HN -0.002 nan 8.230 nan 0.000 0.439 79 V N -0.814 118.856 119.914 -0.407 0.000 2.332 79 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 79 V C 1.852 177.608 176.094 -0.564 0.000 1.055 79 V CA 1.818 63.761 62.300 -0.595 0.000 1.038 79 V CB -0.642 30.629 31.823 -0.921 0.000 0.651 79 V HN 0.368 nan 8.190 nan 0.000 0.450 80 Y N 0.213 120.486 120.300 -0.044 0.000 2.461 80 Y HA 0.457 5.007 4.550 -0.000 0.000 0.277 80 Y C 1.822 177.703 175.900 -0.032 0.000 1.182 80 Y CA 0.018 58.105 58.100 -0.020 0.000 1.276 80 Y CB -0.347 38.116 38.460 0.005 0.000 1.087 80 Y HN 0.311 nan 8.280 nan 0.000 0.519 81 G N 0.196 109.001 108.800 0.009 0.000 2.147 81 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 81 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 81 G C 1.260 176.163 174.900 0.005 0.000 1.005 81 G CA 0.407 45.503 45.100 -0.008 0.000 0.713 81 G HN 0.237 nan 8.290 nan 0.000 0.515 82 K N -0.416 119.997 120.400 0.021 0.000 2.361 82 K HA 0.515 4.835 4.320 -0.000 0.000 0.196 82 K C 1.199 177.790 176.600 -0.014 0.000 1.039 82 K CA 1.202 57.498 56.287 0.015 0.000 1.001 82 K CB 0.412 32.936 32.500 0.039 0.000 0.795 82 K HN 1.099 nan 8.250 nan 0.000 0.495 83 A N 0.651 123.448 122.820 -0.038 0.000 2.498 83 A HA 0.457 4.777 4.320 -0.000 0.000 0.298 83 A C -0.457 177.076 177.584 -0.086 0.000 1.075 83 A CA -0.644 51.359 52.037 -0.057 0.000 0.714 83 A CB 1.237 20.200 19.000 -0.063 0.000 1.299 83 A HN -0.057 nan 8.150 nan 0.000 0.407 84 D N -0.018 120.322 120.400 -0.100 0.000 2.392 84 D HA 0.226 4.866 4.640 -0.000 0.000 0.206 84 D C 0.006 176.211 176.300 -0.159 0.000 1.046 84 D CA 1.008 54.927 54.000 -0.136 0.000 0.865 84 D CB 0.888 41.591 40.800 -0.162 0.000 0.969 84 D HN 0.474 nan 8.370 nan 0.000 0.509 85 I N -0.192 120.294 120.570 -0.139 0.000 2.828 85 I HA 0.431 4.601 4.170 -0.000 0.000 0.295 85 I C -2.088 173.970 176.117 -0.099 0.000 1.459 85 I CA -0.797 60.425 61.300 -0.130 0.000 1.015 85 I CB 2.147 40.064 38.000 -0.139 0.000 1.345 85 I HN -0.204 nan 8.210 nan 0.000 0.449 86 A N 7.813 130.578 122.820 -0.091 0.000 2.319 86 A HA 0.788 5.108 4.320 -0.000 0.000 0.310 86 A C -1.121 176.449 177.584 -0.022 0.000 1.152 86 A CA -0.422 51.574 52.037 -0.068 0.000 0.783 86 A CB 0.756 19.706 19.000 -0.082 0.000 1.184 86 A HN 0.553 nan 8.150 nan 0.000 0.474 87 I N 2.589 123.138 120.570 -0.035 0.000 2.437 87 I HA 0.614 4.783 4.170 -0.000 0.000 0.279 87 I C 0.244 176.339 176.117 -0.037 0.000 1.028 87 I CA 0.068 61.347 61.300 -0.034 0.000 1.142 87 I CB 1.179 39.125 38.000 -0.090 0.000 1.266 87 I HN 0.824 nan 8.210 nan 0.000 0.461 88 A N 7.741 130.577 122.820 0.028 0.000 2.511 88 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 88 A C -2.804 174.731 177.584 -0.082 0.000 1.098 88 A CA -0.832 51.175 52.037 -0.050 0.000 0.643 88 A CB 1.171 20.104 19.000 -0.111 0.000 1.302 88 A HN 0.351 nan 8.150 nan 0.000 0.446 89 P HA 0.289 nan 4.420 nan 0.000 0.226 89 P C -0.831 175.970 177.300 -0.831 0.000 1.783 89 P CA 0.194 62.516 63.100 -1.297 0.000 0.980 89 P CB -0.404 30.291 31.700 -1.674 0.000 1.967 90 L N 2.107 123.166 121.223 -0.273 0.000 2.257 90 L HA 0.319 4.659 4.340 -0.000 0.000 0.290 90 L C 0.106 177.049 176.870 0.121 0.000 1.044 90 L CA 0.099 54.991 54.840 0.087 0.000 0.810 90 L CB 0.812 43.028 42.059 0.262 0.000 1.193 90 L HN -0.043 nan 8.230 nan 0.000 0.425 91 T N 6.392 121.005 114.554 0.098 0.000 2.870 91 T HA 0.305 4.655 4.350 -0.000 0.000 0.300 91 T C 0.547 175.077 174.700 -0.282 0.000 0.989 91 T CA 0.056 62.158 62.100 0.002 0.000 1.139 91 T CB -0.022 68.834 68.868 -0.020 0.000 0.920 91 T HN 0.403 nan 8.240 nan 0.000 0.537 92 I N 4.550 124.769 120.570 -0.586 0.000 2.494 92 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 92 I C 1.117 176.955 176.117 -0.464 0.000 1.106 92 I CA 0.009 60.685 61.300 -1.040 0.000 1.369 92 I CB 0.053 37.544 38.000 -0.848 0.000 1.410 92 I HN 0.705 nan 8.210 nan 0.000 0.523 93 T N 2.983 117.370 114.554 -0.279 0.000 2.906 93 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 93 T C 0.514 175.222 174.700 0.013 0.000 1.075 93 T CA -0.909 61.145 62.100 -0.077 0.000 1.005 93 T CB 1.838 70.711 68.868 0.009 0.000 1.136 93 T HN 0.366 nan 8.240 nan 0.000 0.498 94 L N 3.048 124.280 121.223 0.015 0.000 1.989 94 L HA -0.045 4.294 4.340 -0.000 0.000 0.211 94 L C 2.664 179.586 176.870 0.087 0.000 1.071 94 L CA 2.734 57.598 54.840 0.040 0.000 0.749 94 L CB -1.117 40.955 42.059 0.021 0.000 0.890 94 L HN 0.803 nan 8.230 nan 0.000 0.431 95 V N -2.159 117.825 119.914 0.118 0.000 2.392 95 V HA -0.246 3.873 4.120 -0.000 0.000 0.249 95 V C 2.584 178.818 176.094 0.232 0.000 1.059 95 V CA 2.032 64.451 62.300 0.197 0.000 1.051 95 V CB -1.091 30.879 31.823 0.245 0.000 0.658 95 V HN 0.504 nan 8.190 nan 0.000 0.455 96 R N 0.230 120.850 120.500 0.200 0.000 2.093 96 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 96 R C 2.388 178.721 176.300 0.055 0.000 1.101 96 R CA 1.367 57.510 56.100 0.072 0.000 0.979 96 R CB -0.336 30.124 30.300 0.267 0.000 0.877 96 R HN 0.585 nan 8.270 nan 0.000 0.441 97 E N 1.275 121.587 120.200 0.188 0.000 2.265 97 E HA -0.178 4.171 4.350 -0.000 0.000 0.196 97 E C 1.160 177.781 176.600 0.035 0.000 0.996 97 E CA 1.227 57.724 56.400 0.163 0.000 0.832 97 E CB 0.122 29.913 29.700 0.151 0.000 0.756 97 E HN 0.313 nan 8.360 nan 0.000 0.491 98 E N -0.993 119.222 120.200 0.025 0.000 2.358 98 E HA -0.080 4.269 4.350 -0.000 0.000 0.195 98 E C 1.599 178.167 176.600 -0.054 0.000 1.010 98 E CA 1.067 57.472 56.400 0.009 0.000 0.856 98 E CB 0.414 30.150 29.700 0.060 0.000 0.795 98 E HN 0.358 nan 8.360 nan 0.000 0.504 99 V N -1.835 117.983 119.914 -0.161 0.000 3.562 99 V HA 0.289 4.408 4.120 -0.000 0.000 0.270 99 V C 0.600 176.486 176.094 -0.347 0.000 1.418 99 V CA -0.362 61.769 62.300 -0.282 0.000 1.033 99 V CB -0.186 31.338 31.823 -0.498 0.000 0.820 99 V HN 0.100 nan 8.190 nan 0.000 0.441 100 I N -2.760 117.602 120.570 -0.346 0.000 3.174 100 I HA 0.749 4.919 4.170 -0.000 0.000 0.313 100 I C -1.607 174.320 176.117 -0.317 0.000 1.155 100 I CA -0.823 60.248 61.300 -0.381 0.000 0.977 100 I CB 2.211 39.886 38.000 -0.542 0.000 1.248 100 I HN -0.196 nan 8.210 nan 0.000 0.453 101 D N 1.833 122.048 120.400 -0.309 0.000 2.163 101 D HA 0.569 5.209 4.640 -0.000 0.000 0.248 101 D C -1.325 174.817 176.300 -0.264 0.000 1.035 101 D CA 0.231 54.120 54.000 -0.186 0.000 0.872 101 D CB 2.008 42.743 40.800 -0.109 0.000 1.183 101 D HN 0.286 nan 8.370 nan 0.000 0.445 102 F N 0.430 120.359 119.950 -0.036 0.000 2.532 102 F HA 0.254 4.780 4.527 -0.000 0.000 0.321 102 F C 1.041 176.845 175.800 0.006 0.000 1.089 102 F CA -0.770 57.223 58.000 -0.012 0.000 0.926 102 F CB 1.569 40.559 39.000 -0.016 0.000 1.168 102 F HN 0.144 nan 8.300 nan 0.000 0.459 103 S N 2.125 117.982 115.700 0.262 0.000 2.634 103 S HA 0.426 4.896 4.470 -0.000 0.000 0.261 103 S C -0.085 174.603 174.600 0.146 0.000 1.271 103 S CA -1.032 57.269 58.200 0.168 0.000 0.985 103 S CB 0.636 63.940 63.200 0.174 0.000 0.968 103 S HN 0.376 nan 8.310 nan 0.000 0.568 104 K N 1.898 122.354 120.400 0.094 0.000 2.336 104 K HA 0.262 4.581 4.320 -0.000 0.000 0.262 104 K C -2.283 174.350 176.600 0.056 0.000 0.992 104 K CA -1.783 54.533 56.287 0.049 0.000 0.927 104 K CB -0.453 32.068 32.500 0.035 0.000 0.956 104 K HN 0.545 nan 8.250 nan 0.000 0.495 105 P HA -0.040 nan 4.420 nan 0.000 0.266 105 P C 0.128 177.436 177.300 0.014 0.000 1.195 105 P CA 0.171 63.215 63.100 -0.093 0.000 0.768 105 P CB 0.150 31.737 31.700 -0.187 0.000 0.838 106 F N 0.825 120.826 119.950 0.084 0.000 2.721 106 F HA 0.511 5.038 4.527 -0.000 0.000 0.301 106 F C 0.550 176.425 175.800 0.124 0.000 1.096 106 F CA -0.492 57.578 58.000 0.116 0.000 1.308 106 F CB 0.171 39.275 39.000 0.174 0.000 1.086 106 F HN 0.129 nan 8.300 nan 0.000 0.587 107 M N 0.621 120.100 119.600 -0.202 0.000 2.365 107 M HA 0.475 4.955 4.480 -0.000 0.000 0.288 107 M C -1.656 174.433 176.300 -0.352 0.000 1.152 107 M CA -0.262 54.941 55.300 -0.161 0.000 0.948 107 M CB 2.065 34.635 32.600 -0.050 0.000 1.729 107 M HN -0.110 nan 8.290 nan 0.000 0.487 108 S N 5.264 120.802 115.700 -0.271 0.000 2.525 108 S HA 0.903 5.373 4.470 -0.000 0.000 0.290 108 S C -0.949 173.451 174.600 -0.334 0.000 1.152 108 S CA -0.780 57.240 58.200 -0.299 0.000 1.072 108 S CB 1.489 64.573 63.200 -0.192 0.000 1.027 108 S HN 0.595 nan 8.310 nan 0.000 0.500 109 L N -0.375 120.622 121.223 -0.377 0.000 2.963 109 L HA 1.022 5.362 4.340 -0.000 0.000 0.273 109 L C -0.450 176.238 176.870 -0.303 0.000 1.078 109 L CA -0.782 53.856 54.840 -0.336 0.000 0.970 109 L CB 0.890 42.686 42.059 -0.438 0.000 1.564 109 L HN 0.784 nan 8.230 nan 0.000 0.381 110 G N -0.305 108.338 108.800 -0.262 0.000 2.660 110 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 110 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 110 G C -1.334 173.402 174.900 -0.273 0.000 1.432 110 G CA -0.830 44.101 45.100 -0.282 0.000 0.807 110 G HN 0.634 nan 8.290 nan 0.000 0.485 111 I N 1.474 121.817 120.570 -0.377 0.000 2.634 111 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 111 I C 0.841 176.827 176.117 -0.219 0.000 1.124 111 I CA 0.255 61.352 61.300 -0.338 0.000 1.417 111 I CB 1.236 38.894 38.000 -0.570 0.000 1.396 111 I HN 0.609 nan 8.210 nan 0.000 0.571 112 S N 6.100 121.724 115.700 -0.127 0.000 2.661 112 S HA 0.701 5.171 4.470 -0.000 0.000 0.285 112 S C -0.783 173.792 174.600 -0.042 0.000 1.138 112 S CA -0.968 57.191 58.200 -0.067 0.000 0.855 112 S CB 1.818 64.998 63.200 -0.034 0.000 1.136 112 S HN 0.398 nan 8.310 nan 0.000 0.484 113 I N 1.571 122.131 120.570 -0.017 0.000 2.354 113 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 113 I C -0.314 175.814 176.117 0.019 0.000 0.989 113 I CA -0.463 60.829 61.300 -0.014 0.000 1.188 113 I CB 1.654 39.642 38.000 -0.021 0.000 1.342 113 I HN 0.612 nan 8.210 nan 0.000 0.457 114 M N 8.586 128.213 119.600 0.045 0.000 2.167 114 M HA 0.613 5.093 4.480 -0.000 0.000 0.333 114 M C -1.094 175.259 176.300 0.088 0.000 1.030 114 M CA -0.523 54.836 55.300 0.097 0.000 0.963 114 M CB 1.229 33.942 32.600 0.188 0.000 1.589 114 M HN 0.616 nan 8.290 nan 0.000 0.431 115 I N 1.078 121.691 120.570 0.070 0.000 2.957 115 I HA 0.662 4.832 4.170 -0.000 0.000 0.310 115 I C -1.011 175.148 176.117 0.070 0.000 1.063 115 I CA -1.229 60.107 61.300 0.060 0.000 1.033 115 I CB 1.769 39.789 38.000 0.033 0.000 1.230 115 I HN 0.574 nan 8.210 nan 0.000 0.447 116 K N 2.836 123.278 120.400 0.069 0.000 2.276 116 K HA 0.262 4.581 4.320 -0.000 0.000 0.283 116 K C -0.509 176.119 176.600 0.047 0.000 1.044 116 K CA -0.086 56.239 56.287 0.064 0.000 0.944 116 K CB 0.719 33.260 32.500 0.068 0.000 1.012 116 K HN 0.552 nan 8.250 nan 0.000 0.472 117 K N 2.558 122.982 120.400 0.041 0.000 2.530 117 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 117 K C 0.735 177.352 176.600 0.028 0.000 1.004 117 K CA 1.348 57.655 56.287 0.032 0.000 1.071 117 K CB 0.062 32.579 32.500 0.029 0.000 0.876 117 K HN 0.942 nan 8.250 nan 0.000 0.487 118 G N 2.242 111.056 108.800 0.024 0.000 2.213 118 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.226 118 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.226 118 G C 0.212 175.124 174.900 0.020 0.000 0.992 118 G CA -0.088 45.024 45.100 0.020 0.000 0.632 118 G HN 0.577 nan 8.290 nan 0.000 0.511 119 T N 4.058 118.626 114.554 0.023 0.000 2.888 119 T HA 0.444 4.794 4.350 -0.000 0.000 0.301 119 T C -1.512 173.194 174.700 0.011 0.000 1.001 119 T CA 0.222 62.334 62.100 0.020 0.000 1.147 119 T CB 1.582 70.465 68.868 0.025 0.000 0.931 119 T HN 0.220 nan 8.240 nan 0.000 0.541 120 P HA 0.272 nan 4.420 nan 0.000 0.226 120 P C -0.905 176.391 177.300 -0.008 0.000 1.783 120 P CA -0.071 63.029 63.100 0.001 0.000 0.980 120 P CB -0.235 31.465 31.700 0.001 0.000 1.967 121 I N 1.036 121.600 120.570 -0.010 0.000 2.569 121 I HA 0.280 4.449 4.170 -0.000 0.000 0.290 121 I C 0.966 177.073 176.117 -0.017 0.000 1.088 121 I CA -0.656 60.629 61.300 -0.024 0.000 1.047 121 I CB 1.815 39.792 38.000 -0.039 0.000 1.237 121 I HN 0.088 nan 8.210 nan 0.000 0.421 122 E N 3.496 123.685 120.200 -0.018 0.000 2.641 122 E HA 0.417 4.767 4.350 -0.000 0.000 0.224 122 E C 0.325 176.921 176.600 -0.008 0.000 0.951 122 E CA 0.559 56.954 56.400 -0.009 0.000 1.102 122 E CB 0.774 30.471 29.700 -0.005 0.000 1.091 122 E HN 0.714 nan 8.360 nan 0.000 0.507 123 S N -3.058 112.632 115.700 -0.017 0.000 2.636 123 S HA 0.692 5.161 4.470 -0.000 0.000 0.268 123 S C 1.298 175.890 174.600 -0.014 0.000 1.159 123 S CA 0.110 58.309 58.200 -0.002 0.000 0.815 123 S CB 1.027 64.231 63.200 0.007 0.000 1.130 123 S HN 0.891 nan 8.310 nan 0.000 0.471 124 A N 0.649 123.494 122.820 0.043 0.000 1.930 124 A HA 0.211 4.530 4.320 -0.000 0.000 0.217 124 A C 2.268 179.861 177.584 0.014 0.000 1.175 124 A CA 2.199 54.279 52.037 0.072 0.000 0.627 124 A CB -1.952 17.246 19.000 0.331 0.000 0.815 124 A HN 1.403 nan 8.150 nan 0.000 0.443 125 E N 0.427 120.635 120.200 0.014 0.000 2.085 125 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 125 E C 1.641 178.218 176.600 -0.039 0.000 0.994 125 E CA 1.717 58.106 56.400 -0.019 0.000 0.801 125 E CB -0.953 28.732 29.700 -0.024 0.000 0.743 125 E HN 0.646 nan 8.360 nan 0.000 0.453 126 D N 0.288 120.661 120.400 -0.045 0.000 2.092 126 D HA -0.108 4.532 4.640 -0.000 0.000 0.193 126 D C 2.134 178.378 176.300 -0.094 0.000 0.994 126 D CA 1.195 55.161 54.000 -0.056 0.000 0.828 126 D CB -0.379 40.391 40.800 -0.050 0.000 0.963 126 D HN 0.425 nan 8.370 nan 0.000 0.450 127 L N 0.922 122.044 121.223 -0.169 0.000 2.042 127 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 127 L C 2.596 179.329 176.870 -0.229 0.000 1.076 127 L CA 1.582 56.228 54.840 -0.323 0.000 0.749 127 L CB -0.613 41.017 42.059 -0.716 0.000 0.893 127 L HN 0.109 nan 8.230 nan 0.000 0.432 128 S N -0.487 115.129 115.700 -0.140 0.000 2.399 128 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 128 S C 1.757 176.356 174.600 -0.002 0.000 1.022 128 S CA 0.889 59.084 58.200 -0.008 0.000 0.983 128 S CB -0.270 62.951 63.200 0.035 0.000 0.803 128 S HN 0.381 nan 8.310 nan 0.000 0.480 129 K N 1.118 121.503 120.400 -0.025 0.000 2.458 129 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 129 K C 0.359 176.945 176.600 -0.023 0.000 1.024 129 K CA 0.027 56.303 56.287 -0.018 0.000 1.108 129 K CB 0.155 32.643 32.500 -0.020 0.000 0.846 129 K HN 0.732 nan 8.250 nan 0.000 0.518 130 Q N -2.747 117.034 119.800 -0.033 0.000 2.687 130 Q HA 0.518 4.858 4.340 -0.000 0.000 0.305 130 Q C 0.266 176.231 176.000 -0.059 0.000 1.006 130 Q CA -0.645 55.137 55.803 -0.035 0.000 0.763 130 Q CB 0.925 29.645 28.738 -0.030 0.000 1.506 130 Q HN -0.045 nan 8.270 nan 0.000 0.459 131 T N -2.251 112.269 114.554 -0.058 0.000 3.131 131 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 131 T C 1.276 175.944 174.700 -0.053 0.000 0.906 131 T CA 0.640 62.682 62.100 -0.098 0.000 0.882 131 T CB -0.338 nan 68.868 nan 0.000 1.208 131 T HN 0.633 nan 8.240 nan 0.000 0.561 132 E N 0.940 121.127 120.200 -0.020 0.000 2.106 132 E HA 0.291 4.641 4.350 -0.000 0.000 0.192 132 E C 0.873 177.486 176.600 0.021 0.000 0.984 132 E CA 0.694 57.096 56.400 0.003 0.000 0.806 132 E CB -0.452 29.252 29.700 0.007 0.000 0.750 132 E HN 0.787 nan 8.360 nan 0.000 0.458 133 I N 0.899 121.483 120.570 0.023 0.000 2.304 133 I HA 0.528 4.698 4.170 -0.000 0.000 0.291 133 I C 0.461 176.633 176.117 0.091 0.000 1.018 133 I CA -0.907 60.430 61.300 0.062 0.000 1.260 133 I CB 1.598 39.629 38.000 0.050 0.000 1.390 133 I HN 0.328 nan 8.210 nan 0.000 0.475 134 A N 7.023 129.920 122.820 0.129 0.000 2.287 134 A HA 0.730 5.050 4.320 -0.000 0.000 0.273 134 A C -0.928 176.727 177.584 0.118 0.000 1.091 134 A CA -0.037 52.085 52.037 0.142 0.000 0.817 134 A CB 0.503 19.670 19.000 0.278 0.000 1.069 134 A HN 0.717 nan 8.150 nan 0.000 0.492 135 Y N -2.507 117.821 120.300 0.046 0.000 2.558 135 Y HA 0.711 5.261 4.550 -0.000 0.000 0.333 135 Y C -0.085 175.781 175.900 -0.057 0.000 1.125 135 Y CA -0.530 57.414 58.100 -0.259 0.000 1.039 135 Y CB 0.641 38.981 38.460 -0.201 0.000 1.331 135 Y HN 1.121 nan 8.280 nan 0.000 0.456 136 G N 0.121 108.942 108.800 0.036 0.000 2.749 136 G HA2 0.680 4.640 3.960 -0.000 0.000 0.300 136 G HA3 0.680 4.640 3.960 -0.000 0.000 0.300 136 G C -1.248 173.817 174.900 0.275 0.000 1.352 136 G CA -0.422 44.725 45.100 0.078 0.000 0.789 136 G HN 1.216 nan 8.290 nan 0.000 0.509 137 T N -2.655 112.157 114.554 0.429 0.000 2.804 137 T HA 0.661 5.011 4.350 -0.000 0.000 0.290 137 T C -0.660 174.413 174.700 0.622 0.000 1.099 137 T CA -0.636 61.715 62.100 0.418 0.000 1.011 137 T CB 1.462 70.561 68.868 0.385 0.000 1.291 137 T HN 0.974 nan 8.240 nan 0.000 0.523 138 L N 1.669 123.156 121.223 0.440 0.000 2.461 138 L HA 0.478 4.817 4.340 -0.000 0.000 0.272 138 L C -0.013 177.045 176.870 0.314 0.000 1.197 138 L CA 0.202 55.286 54.840 0.408 0.000 0.836 138 L CB 0.178 42.405 42.059 0.280 0.000 1.105 138 L HN 0.788 nan 8.230 nan 0.000 0.477 139 D N 1.590 122.144 120.400 0.257 0.000 2.253 139 D HA 0.319 4.958 4.640 -0.000 0.000 0.249 139 D C 0.337 176.691 176.300 0.091 0.000 1.049 139 D CA 0.601 54.672 54.000 0.117 0.000 0.929 139 D CB 1.388 42.258 40.800 0.118 0.000 1.176 139 D HN 0.694 nan 8.370 nan 0.000 0.437 140 S N -0.092 115.622 115.700 0.024 0.000 3.228 140 S HA -0.098 4.371 4.470 -0.000 0.000 0.282 140 S C 0.511 175.162 174.600 0.084 0.000 1.286 140 S CA 0.875 59.107 58.200 0.053 0.000 1.066 140 S CB -1.616 61.637 63.200 0.089 0.000 1.277 140 S HN 0.765 nan 8.310 nan 0.000 0.661 141 G N 0.894 109.728 108.800 0.057 0.000 3.016 141 G HA2 0.625 4.585 3.960 -0.000 0.000 0.270 141 G HA3 0.625 4.585 3.960 -0.000 0.000 0.270 141 G C 0.707 175.608 174.900 0.001 0.000 1.352 141 G CA 0.168 45.278 45.100 0.016 0.000 1.060 141 G HN 0.720 nan 8.290 nan 0.000 0.538 142 S N -1.435 114.243 115.700 -0.036 0.000 2.453 142 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 142 S C 1.957 176.550 174.600 -0.011 0.000 1.005 142 S CA 1.941 60.128 58.200 -0.023 0.000 0.949 142 S CB -0.357 62.815 63.200 -0.047 0.000 0.774 142 S HN 0.420 nan 8.310 nan 0.000 0.510 143 T N 2.220 116.771 114.554 -0.004 0.000 2.770 143 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 143 T C 1.747 176.596 174.700 0.248 0.000 1.039 143 T CA 1.455 63.592 62.100 0.060 0.000 1.142 143 T CB -0.268 68.639 68.868 0.064 0.000 0.868 143 T HN 0.543 nan 8.240 nan 0.000 0.435 144 K N 0.791 121.315 120.400 0.206 0.000 2.057 144 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 144 K C 2.326 178.931 176.600 0.009 0.000 1.049 144 K CA 1.477 57.894 56.287 0.216 0.000 0.931 144 K CB -0.066 32.471 32.500 0.061 0.000 0.714 144 K HN 0.084 nan 8.250 nan 0.000 0.440 145 E N 0.296 120.465 120.200 -0.050 0.000 2.110 145 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 145 E C 1.626 178.117 176.600 -0.182 0.000 0.988 145 E CA 1.210 57.520 56.400 -0.150 0.000 0.804 145 E CB -0.389 29.266 29.700 -0.075 0.000 0.745 145 E HN 0.389 nan 8.360 nan 0.000 0.458 146 F N -0.349 119.450 119.950 -0.252 0.000 2.120 146 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 146 F C 1.642 177.174 175.800 -0.447 0.000 1.095 146 F CA 1.561 59.335 58.000 -0.376 0.000 1.249 146 F CB -0.370 38.317 39.000 -0.521 0.000 0.995 146 F HN 0.047 nan 8.300 nan 0.000 0.480 147 F N 0.343 120.165 119.950 -0.215 0.000 2.163 147 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 147 F C 2.727 178.090 175.800 -0.728 0.000 1.094 147 F CA 1.558 59.400 58.000 -0.264 0.000 1.290 147 F CB -0.932 38.168 39.000 0.167 0.000 1.017 147 F HN -0.150 nan 8.300 nan 0.000 0.483 148 R N 0.477 120.319 120.500 -1.096 0.000 2.091 148 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 148 R C 2.023 177.874 176.300 -0.749 0.000 1.136 148 R CA 1.350 56.427 56.100 -1.705 0.000 0.959 148 R CB -0.035 29.545 30.300 -1.200 0.000 0.856 148 R HN 0.082 nan 8.270 nan 0.000 0.437 149 R N 0.290 120.488 120.500 -0.503 0.000 2.276 149 R HA 0.101 4.441 4.340 -0.000 0.000 0.196 149 R C 0.805 176.925 176.300 -0.301 0.000 0.961 149 R CA 0.105 56.014 56.100 -0.319 0.000 1.024 149 R CB -0.291 29.858 30.300 -0.250 0.000 0.940 149 R HN 0.046 nan 8.270 nan 0.000 0.480 150 S N 1.235 116.686 115.700 -0.415 0.000 2.552 150 S HA 0.022 4.492 4.470 -0.000 0.000 0.289 150 S C 0.817 175.342 174.600 -0.126 0.000 1.304 150 S CA 0.177 58.161 58.200 -0.359 0.000 1.063 150 S CB 0.610 63.525 63.200 -0.476 0.000 0.848 150 S HN 0.165 nan 8.310 nan 0.000 0.499 151 K N 2.942 123.291 120.400 -0.085 0.000 2.358 151 K HA 0.256 4.575 4.320 -0.000 0.000 0.200 151 K C 0.530 177.125 176.600 -0.007 0.000 1.030 151 K CA 0.149 56.420 56.287 -0.027 0.000 1.097 151 K CB 0.324 32.805 32.500 -0.032 0.000 0.862 151 K HN 0.713 nan 8.250 nan 0.000 0.534 152 I N 0.901 121.472 120.570 0.002 0.000 2.474 152 I HA 0.419 4.588 4.170 -0.000 0.000 0.287 152 I C 1.650 177.731 176.117 -0.059 0.000 1.048 152 I CA -0.083 61.195 61.300 -0.037 0.000 1.383 152 I CB 0.032 38.006 38.000 -0.044 0.000 1.412 152 I HN 0.247 nan 8.210 nan 0.000 0.531 153 A N 4.438 127.206 122.820 -0.088 0.000 1.852 153 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 153 A C 2.221 179.769 177.584 -0.060 0.000 1.215 153 A CA 2.651 54.653 52.037 -0.057 0.000 0.641 153 A CB -1.241 17.720 19.000 -0.066 0.000 0.838 153 A HN 1.457 nan 8.150 nan 0.000 0.450 154 V N -0.829 118.966 119.914 -0.198 0.000 2.250 154 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 154 V C 2.431 178.559 176.094 0.056 0.000 1.060 154 V CA 2.543 64.740 62.300 -0.172 0.000 1.030 154 V CB -1.176 30.410 31.823 -0.395 0.000 0.643 154 V HN 0.557 nan 8.190 nan 0.000 0.445 155 F N 0.589 120.659 119.950 0.201 0.000 2.186 155 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 155 F C 2.228 178.248 175.800 0.367 0.000 1.090 155 F CA 1.288 59.492 58.000 0.340 0.000 1.307 155 F CB -1.142 37.967 39.000 0.181 0.000 1.019 155 F HN 0.320 nan 8.300 nan 0.000 0.489 156 D N 0.300 120.923 120.400 0.371 0.000 2.117 156 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 156 D C 2.244 178.754 176.300 0.350 0.000 0.982 156 D CA 1.203 55.411 54.000 0.347 0.000 0.828 156 D CB -0.066 40.856 40.800 0.203 0.000 0.967 156 D HN 0.169 nan 8.370 nan 0.000 0.464 157 K N -0.409 120.146 120.400 0.259 0.000 2.103 157 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 157 K C 2.092 178.874 176.600 0.303 0.000 1.048 157 K CA 1.200 57.618 56.287 0.218 0.000 0.930 157 K CB -0.062 32.526 32.500 0.145 0.000 0.716 157 K HN 0.233 nan 8.250 nan 0.000 0.444 158 M N -0.484 119.358 119.600 0.403 0.000 2.132 158 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 158 M C 2.078 178.671 176.300 0.488 0.000 1.065 158 M CA 1.514 57.118 55.300 0.506 0.000 1.122 158 M CB -0.432 32.477 32.600 0.515 0.000 1.365 158 M HN 0.418 nan 8.290 nan 0.000 0.411 159 W N 1.130 122.616 121.300 0.309 0.000 2.363 159 W HA -0.178 4.481 4.660 -0.000 0.000 0.296 159 W C 1.600 178.219 176.519 0.166 0.000 1.212 159 W CA 1.647 59.137 57.345 0.242 0.000 1.260 159 W CB -0.280 29.349 29.460 0.281 0.000 1.131 159 W HN 0.161 nan 8.180 nan 0.000 0.530 160 T N 0.477 115.069 114.554 0.063 0.000 2.759 160 T HA -0.318 4.032 4.350 -0.000 0.000 0.269 160 T C 1.296 175.909 174.700 -0.145 0.000 1.042 160 T CA 2.068 64.109 62.100 -0.098 0.000 1.140 160 T CB -0.841 68.061 68.868 0.057 0.000 0.864 160 T HN 0.406 nan 8.240 nan 0.000 0.455 161 Y N 1.518 121.743 120.300 -0.124 0.000 2.153 161 Y HA 0.009 4.559 4.550 -0.000 0.000 0.289 161 Y C 2.290 178.011 175.900 -0.298 0.000 1.127 161 Y CA 1.128 59.122 58.100 -0.177 0.000 1.131 161 Y CB -0.515 37.863 38.460 -0.136 0.000 0.995 161 Y HN 0.071 nan 8.280 nan 0.000 0.505 162 M N 0.932 120.094 119.600 -0.730 0.000 2.108 162 M HA -0.220 4.259 4.480 -0.000 0.000 0.261 162 M C 2.329 178.226 176.300 -0.671 0.000 1.066 162 M CA 2.382 57.160 55.300 -0.870 0.000 1.107 162 M CB -0.484 31.892 32.600 -0.373 0.000 1.356 162 M HN 0.383 nan 8.290 nan 0.000 0.406 163 R N -0.600 119.478 120.500 -0.703 0.000 2.148 163 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 163 R C 1.322 177.403 176.300 -0.364 0.000 1.103 163 R CA 1.666 57.396 56.100 -0.616 0.000 0.983 163 R CB -0.442 29.129 30.300 -1.216 0.000 0.874 163 R HN 0.140 nan 8.270 nan 0.000 0.451 164 S N 0.130 115.585 115.700 -0.409 0.000 2.539 164 S HA 0.335 4.805 4.470 -0.000 0.000 0.221 164 S C 0.451 174.874 174.600 -0.296 0.000 0.987 164 S CA -0.100 57.932 58.200 -0.280 0.000 0.929 164 S CB 0.910 63.980 63.200 -0.216 0.000 0.832 164 S HN 0.519 nan 8.310 nan 0.000 0.492 165 A N 2.013 124.547 122.820 -0.477 0.000 2.462 165 A HA 0.420 4.739 4.320 -0.000 0.000 0.243 165 A C 0.096 177.523 177.584 -0.262 0.000 1.076 165 A CA 0.193 51.955 52.037 -0.458 0.000 0.773 165 A CB 0.232 18.750 19.000 -0.804 0.000 1.010 165 A HN 0.411 nan 8.150 nan 0.000 0.493 166 E N 1.884 121.984 120.200 -0.166 0.000 2.278 166 E HA 0.414 4.764 4.350 -0.000 0.000 0.272 166 E C -2.321 174.235 176.600 -0.074 0.000 0.890 166 E CA -1.467 54.871 56.400 -0.104 0.000 0.770 166 E CB 1.459 31.115 29.700 -0.074 0.000 1.212 166 E HN 0.766 nan 8.360 nan 0.000 0.415 167 P HA 0.046 nan 4.420 nan 0.000 0.274 167 P C -0.100 177.140 177.300 -0.100 0.000 1.260 167 P CA -0.523 62.536 63.100 -0.067 0.000 0.793 167 P CB 0.726 32.393 31.700 -0.054 0.000 1.048 168 S N -0.565 115.091 115.700 -0.074 0.000 2.558 168 S HA 0.021 4.491 4.470 -0.000 0.000 0.293 168 S C 1.159 175.666 174.600 -0.156 0.000 1.292 168 S CA -0.258 57.891 58.200 -0.085 0.000 1.063 168 S CB -0.170 63.064 63.200 0.056 0.000 0.831 168 S HN 0.344 nan 8.310 nan 0.000 0.499 169 V N 3.348 123.052 119.914 -0.350 0.000 3.647 169 V HA 0.423 4.542 4.120 -0.000 0.000 0.279 169 V C 0.202 176.178 176.094 -0.197 0.000 1.314 169 V CA -0.150 61.997 62.300 -0.254 0.000 1.125 169 V CB -1.112 30.514 31.823 -0.328 0.000 0.907 169 V HN 0.609 nan 8.190 nan 0.000 0.434 170 F N 1.737 121.753 119.950 0.110 0.000 2.371 170 F HA 0.684 5.210 4.527 -0.000 0.000 0.329 170 F C 0.372 176.250 175.800 0.129 0.000 1.107 170 F CA -0.742 57.356 58.000 0.164 0.000 1.137 170 F CB 1.419 40.499 39.000 0.133 0.000 1.214 170 F HN 0.041 nan 8.300 nan 0.000 0.536 171 V N -1.011 119.125 119.914 0.371 0.000 3.001 171 V HA 0.824 4.944 4.120 -0.000 0.000 0.314 171 V C 0.438 176.655 176.094 0.206 0.000 1.099 171 V CA -0.770 61.653 62.300 0.205 0.000 0.989 171 V CB 1.055 32.945 31.823 0.112 0.000 1.040 171 V HN 0.806 nan 8.190 nan 0.000 0.434 172 R N 0.943 121.524 120.500 0.135 0.000 2.093 172 R HA 0.362 4.702 4.340 -0.000 0.000 0.224 172 R C 1.167 177.554 176.300 0.145 0.000 1.101 172 R CA 1.629 57.806 56.100 0.127 0.000 0.979 172 R CB -1.002 29.349 30.300 0.085 0.000 0.877 172 R HN 1.325 nan 8.270 nan 0.000 0.441 173 T N -5.727 108.906 114.554 0.132 0.000 2.883 173 T HA 0.357 4.707 4.350 -0.000 0.000 0.296 173 T C 0.863 175.656 174.700 0.155 0.000 1.117 173 T CA 0.178 62.368 62.100 0.150 0.000 1.006 173 T CB 1.714 70.645 68.868 0.105 0.000 1.191 173 T HN 0.019 nan 8.240 nan 0.000 0.508 174 T N 1.298 115.974 114.554 0.204 0.000 2.684 174 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 174 T C 2.407 177.169 174.700 0.103 0.000 1.036 174 T CA 1.799 64.040 62.100 0.233 0.000 1.148 174 T CB -0.889 68.143 68.868 0.273 0.000 0.863 174 T HN 0.865 nan 8.240 nan 0.000 0.436 175 A N 1.241 124.116 122.820 0.092 0.000 1.948 175 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 175 A C 2.203 179.783 177.584 -0.007 0.000 1.177 175 A CA 2.110 54.179 52.037 0.053 0.000 0.636 175 A CB -0.648 18.386 19.000 0.057 0.000 0.815 175 A HN 0.643 nan 8.150 nan 0.000 0.449 176 E N -0.779 119.409 120.200 -0.021 0.000 2.072 176 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 176 E C 2.107 178.601 176.600 -0.176 0.000 0.985 176 E CA 0.956 57.316 56.400 -0.067 0.000 0.801 176 E CB -0.412 29.270 29.700 -0.029 0.000 0.750 176 E HN 0.517 nan 8.360 nan 0.000 0.452 177 G N 0.381 108.986 108.800 -0.325 0.000 2.418 177 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 177 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 177 G C 1.640 176.243 174.900 -0.494 0.000 1.158 177 G CA 0.948 45.564 45.100 -0.806 0.000 0.771 177 G HN 0.225 nan 8.290 nan 0.000 0.545 178 V N 1.558 121.322 119.914 -0.250 0.000 2.358 178 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 178 V C 3.321 179.404 176.094 -0.018 0.000 1.047 178 V CA 1.963 64.242 62.300 -0.035 0.000 1.035 178 V CB -0.871 30.980 31.823 0.047 0.000 0.658 178 V HN 0.466 nan 8.190 nan 0.000 0.452 179 A N 0.051 122.844 122.820 -0.044 0.000 1.933 179 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 179 A C 2.399 179.955 177.584 -0.048 0.000 1.175 179 A CA 2.078 54.095 52.037 -0.033 0.000 0.628 179 A CB -0.568 18.410 19.000 -0.037 0.000 0.814 179 A HN 0.498 nan 8.150 nan 0.000 0.444 180 R N -0.481 119.956 120.500 -0.105 0.000 2.081 180 R HA -0.085 4.254 4.340 -0.000 0.000 0.235 180 R C 1.896 178.194 176.300 -0.002 0.000 1.131 180 R CA 1.679 57.679 56.100 -0.168 0.000 0.960 180 R CB -0.377 29.658 30.300 -0.441 0.000 0.856 180 R HN 0.298 nan 8.270 nan 0.000 0.436 181 V N 0.891 120.890 119.914 0.143 0.000 2.295 181 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 181 V C 2.353 178.520 176.094 0.123 0.000 1.049 181 V CA 1.991 64.435 62.300 0.239 0.000 1.024 181 V CB -0.496 31.458 31.823 0.218 0.000 0.648 181 V HN 0.377 nan 8.190 nan 0.000 0.447 182 R N 0.438 120.981 120.500 0.071 0.000 2.127 182 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 182 R C 2.227 178.547 176.300 0.034 0.000 1.134 182 R CA 1.785 57.913 56.100 0.047 0.000 0.975 182 R CB -0.313 30.005 30.300 0.030 0.000 0.865 182 R HN 0.567 nan 8.270 nan 0.000 0.447 183 K N 0.387 120.800 120.400 0.022 0.000 2.358 183 K HA 0.069 4.389 4.320 -0.000 0.000 0.197 183 K C 1.460 178.071 176.600 0.018 0.000 1.025 183 K CA 0.717 57.011 56.287 0.010 0.000 1.104 183 K CB 0.217 32.711 32.500 -0.011 0.000 0.855 183 K HN 0.318 nan 8.250 nan 0.000 0.531 184 S N 0.441 116.168 115.700 0.045 0.000 2.522 184 S HA 0.000 4.470 4.470 -0.000 0.000 0.227 184 S C 0.905 175.544 174.600 0.065 0.000 0.986 184 S CA 0.730 58.971 58.200 0.068 0.000 0.929 184 S CB -0.325 62.969 63.200 0.156 0.000 0.769 184 S HN 0.555 nan 8.310 nan 0.000 0.529 185 K N 0.302 120.734 120.400 0.054 0.000 3.160 185 K HA -0.170 4.150 4.320 -0.000 0.000 0.280 185 K C 0.805 177.436 176.600 0.052 0.000 1.154 185 K CA 0.303 56.616 56.287 0.044 0.000 0.822 185 K CB -2.145 30.375 32.500 0.033 0.000 1.239 185 K HN 0.986 nan 8.250 nan 0.000 0.489 186 G N -0.016 108.827 108.800 0.070 0.000 2.157 186 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.248 186 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.248 186 G C 0.474 175.423 174.900 0.081 0.000 0.979 186 G CA 0.490 45.632 45.100 0.069 0.000 0.650 186 G HN 0.183 nan 8.290 nan 0.000 0.529 187 K N -0.708 119.754 120.400 0.103 0.000 2.437 187 K HA 0.312 4.632 4.320 -0.000 0.000 0.198 187 K C -0.235 176.486 176.600 0.201 0.000 1.024 187 K CA -0.144 56.212 56.287 0.116 0.000 1.148 187 K CB 0.260 32.815 32.500 0.091 0.000 0.860 187 K HN 0.605 nan 8.250 nan 0.000 0.515 188 Y N -0.045 120.294 120.300 0.066 0.000 2.401 188 Y HA 0.463 5.013 4.550 -0.000 0.000 0.330 188 Y C -1.608 174.367 175.900 0.125 0.000 1.071 188 Y CA -1.262 56.895 58.100 0.094 0.000 1.049 188 Y CB 1.464 39.962 38.460 0.065 0.000 1.239 188 Y HN -0.024 nan 8.280 nan 0.000 0.437 189 A N 4.983 127.571 122.820 -0.387 0.000 2.350 189 A HA 0.659 4.978 4.320 -0.000 0.000 0.324 189 A C -2.401 174.955 177.584 -0.380 0.000 1.118 189 A CA -0.571 51.332 52.037 -0.223 0.000 0.783 189 A CB 0.858 19.797 19.000 -0.102 0.000 1.236 189 A HN 0.691 nan 8.150 nan 0.000 0.457 190 Y N 1.803 121.968 120.300 -0.225 0.000 2.352 190 Y HA 0.602 5.152 4.550 -0.000 0.000 0.339 190 Y C -0.963 174.943 175.900 0.011 0.000 0.992 190 Y CA -1.199 56.846 58.100 -0.092 0.000 1.100 190 Y CB 1.366 39.894 38.460 0.113 0.000 1.192 190 Y HN 0.550 nan 8.280 nan 0.000 0.458 191 L N 8.171 129.180 121.223 -0.356 0.000 2.257 191 L HA 0.545 4.885 4.340 -0.000 0.000 0.290 191 L C -0.614 175.953 176.870 -0.506 0.000 1.044 191 L CA -0.359 54.317 54.840 -0.273 0.000 0.810 191 L CB 0.444 42.478 42.059 -0.041 0.000 1.193 191 L HN 0.654 nan 8.230 nan 0.000 0.425 192 L N -0.156 120.866 121.223 -0.336 0.000 2.502 192 L HA 0.630 4.970 4.340 -0.000 0.000 0.253 192 L C -0.844 175.969 176.870 -0.095 0.000 1.070 192 L CA -1.125 53.564 54.840 -0.251 0.000 0.871 192 L CB 1.825 43.744 42.059 -0.232 0.000 1.487 192 L HN 0.333 nan 8.230 nan 0.000 0.408 193 E N 0.859 121.037 120.200 -0.036 0.000 2.384 193 E HA 0.052 4.401 4.350 -0.000 0.000 0.266 193 E C 0.938 177.561 176.600 0.039 0.000 1.012 193 E CA 0.464 56.850 56.400 -0.024 0.000 0.901 193 E CB 1.322 31.040 29.700 0.029 0.000 0.967 193 E HN 0.769 nan 8.360 nan 0.000 0.435 194 S N 2.415 118.105 115.700 -0.016 0.000 2.378 194 S HA -0.320 4.150 4.470 -0.000 0.000 0.229 194 S C 2.028 176.707 174.600 0.131 0.000 1.052 194 S CA 2.196 60.413 58.200 0.027 0.000 1.084 194 S CB -1.121 62.055 63.200 -0.039 0.000 0.950 194 S HN 0.756 nan 8.310 nan 0.000 0.440 195 T N -0.750 113.893 114.554 0.148 0.000 2.759 195 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 195 T C 1.685 176.729 174.700 0.573 0.000 1.042 195 T CA 1.589 63.881 62.100 0.319 0.000 1.140 195 T CB -0.557 68.490 68.868 0.298 0.000 0.864 195 T HN 0.344 nan 8.240 nan 0.000 0.455 196 M N 2.104 121.964 119.600 0.433 0.000 2.156 196 M HA 0.132 4.611 4.480 -0.000 0.000 0.264 196 M C 2.025 178.540 176.300 0.358 0.000 1.067 196 M CA 1.192 56.734 55.300 0.404 0.000 1.131 196 M CB -1.032 31.768 32.600 0.334 0.000 1.368 196 M HN 0.163 nan 8.290 nan 0.000 0.416 197 N N 0.524 119.387 118.700 0.271 0.000 2.069 197 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 197 N C 1.541 177.190 175.510 0.232 0.000 1.031 197 N CA 1.961 55.140 53.050 0.215 0.000 0.852 197 N CB -0.202 38.372 38.487 0.144 0.000 1.018 197 N HN 0.560 nan 8.380 nan 0.000 0.423 198 E N -1.188 119.188 120.200 0.294 0.000 2.110 198 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 198 E C 1.735 178.553 176.600 0.363 0.000 0.988 198 E CA 1.034 57.639 56.400 0.342 0.000 0.804 198 E CB -0.254 29.685 29.700 0.399 0.000 0.745 198 E HN 0.493 nan 8.360 nan 0.000 0.458 199 Y N 1.417 121.859 120.300 0.236 0.000 2.114 199 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 199 Y C 1.963 177.826 175.900 -0.062 0.000 1.143 199 Y CA 1.314 59.330 58.100 -0.140 0.000 1.135 199 Y CB -0.136 38.034 38.460 -0.483 0.000 0.980 199 Y HN -0.052 nan 8.280 nan 0.000 0.499 200 I N 0.993 121.494 120.570 -0.115 0.000 2.264 200 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 200 I C 2.366 178.410 176.117 -0.122 0.000 1.111 200 I CA 1.779 62.971 61.300 -0.180 0.000 1.382 200 I CB -1.433 36.601 38.000 0.057 0.000 1.060 200 I HN 0.435 nan 8.210 nan 0.000 0.418 201 E N 0.539 120.733 120.200 -0.010 0.000 2.333 201 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 201 E C 1.268 177.869 176.600 0.002 0.000 1.007 201 E CA 0.789 57.205 56.400 0.028 0.000 0.845 201 E CB 0.257 30.012 29.700 0.092 0.000 0.766 201 E HN 0.418 nan 8.360 nan 0.000 0.507 202 Q N 0.345 120.108 119.800 -0.062 0.000 2.204 202 Q HA 0.129 4.469 4.340 -0.000 0.000 0.209 202 Q C -0.469 175.440 176.000 -0.152 0.000 0.861 202 Q CA 0.125 55.896 55.803 -0.054 0.000 0.971 202 Q CB 0.733 29.475 28.738 0.007 0.000 1.095 202 Q HN 0.028 nan 8.270 nan 0.000 0.486 203 R N 0.581 120.958 120.500 -0.205 0.000 2.637 203 R HA 0.429 4.769 4.340 -0.000 0.000 0.291 203 R C 0.119 176.361 176.300 -0.097 0.000 0.963 203 R CA -0.657 55.322 56.100 -0.202 0.000 0.901 203 R CB 1.380 31.484 30.300 -0.326 0.000 1.160 203 R HN -0.050 nan 8.270 nan 0.000 0.457 204 K N 2.664 123.027 120.400 -0.062 0.000 2.380 204 K HA 0.064 4.383 4.320 -0.000 0.000 0.267 204 K C -1.298 175.287 176.600 -0.026 0.000 0.990 204 K CA -0.998 55.271 56.287 -0.030 0.000 0.946 204 K CB 0.458 32.948 32.500 -0.017 0.000 0.937 204 K HN 0.336 nan 8.250 nan 0.000 0.491 205 P HA 0.039 nan 4.420 nan 0.000 0.253 205 P C -0.687 176.613 177.300 -0.000 0.000 1.281 205 P CA 0.092 63.191 63.100 -0.003 0.000 0.792 205 P CB -0.413 31.289 31.700 0.004 0.000 1.193 206 c N 1.140 119.736 118.600 -0.007 0.000 4.300 206 c HA -0.110 4.460 4.570 -0.000 0.000 0.304 206 c C 1.009 175.107 174.090 0.013 0.000 1.367 206 c CA 0.876 57.205 56.329 0.001 0.000 2.032 206 c CB -3.153 39.360 42.510 0.005 0.000 1.285 206 c HN 0.519 nan 8.230 nan 0.000 0.737 207 D N -0.612 119.798 120.400 0.016 0.000 2.479 207 D HA 0.190 4.830 4.640 -0.000 0.000 0.218 207 D C 0.517 176.839 176.300 0.036 0.000 1.177 207 D CA 0.734 54.749 54.000 0.025 0.000 0.830 207 D CB 0.079 40.894 40.800 0.024 0.000 1.014 207 D HN 0.703 nan 8.370 nan 0.000 0.503 208 T N -1.929 112.649 114.554 0.039 0.000 2.930 208 T HA 0.726 5.076 4.350 -0.000 0.000 0.290 208 T C -0.102 174.631 174.700 0.054 0.000 1.052 208 T CA -0.982 61.151 62.100 0.055 0.000 1.017 208 T CB 2.381 71.292 68.868 0.071 0.000 1.137 208 T HN 0.240 nan 8.240 nan 0.000 0.511 209 M N 0.453 120.090 119.600 0.062 0.000 2.471 209 M HA 0.552 5.032 4.480 -0.000 0.000 0.284 209 M C -1.641 174.697 176.300 0.062 0.000 1.203 209 M CA -0.892 54.444 55.300 0.059 0.000 0.915 209 M CB 2.337 34.964 32.600 0.046 0.000 1.734 209 M HN 0.756 nan 8.290 nan 0.000 0.485 210 K N 3.258 123.698 120.400 0.066 0.000 2.258 210 K HA 0.613 4.933 4.320 -0.000 0.000 0.284 210 K C -1.165 175.459 176.600 0.040 0.000 1.051 210 K CA -0.579 55.744 56.287 0.059 0.000 0.923 210 K CB 0.988 33.530 32.500 0.071 0.000 1.046 210 K HN 0.678 nan 8.250 nan 0.000 0.474 211 V N 0.665 120.595 119.914 0.027 0.000 2.823 211 V HA 0.887 5.006 4.120 -0.000 0.000 0.312 211 V C 0.116 176.217 176.094 0.010 0.000 1.072 211 V CA 0.047 62.357 62.300 0.017 0.000 0.937 211 V CB 0.797 32.627 31.823 0.012 0.000 1.013 211 V HN 1.096 nan 8.190 nan 0.000 0.430 212 G N 1.896 110.701 108.800 0.009 0.000 2.829 212 G HA2 0.355 4.315 3.960 -0.000 0.000 0.628 212 G HA3 0.355 4.315 3.960 -0.000 0.000 0.628 212 G C 0.171 175.075 174.900 0.006 0.000 1.412 212 G CA -0.076 45.030 45.100 0.009 0.000 0.864 212 G HN 2.092 nan 8.290 nan 0.000 0.544 213 G N -0.389 108.416 108.800 0.007 0.000 2.547 213 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 213 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 213 G C 0.151 175.042 174.900 -0.016 0.000 1.211 213 G CA -0.219 44.879 45.100 -0.004 0.000 0.950 213 G HN 0.847 nan 8.290 nan 0.000 0.504 214 N N -0.685 117.989 118.700 -0.044 0.000 2.508 214 N HA 0.082 4.822 4.740 -0.000 0.000 0.264 214 N C 1.156 176.609 175.510 -0.097 0.000 1.216 214 N CA -0.557 52.439 53.050 -0.091 0.000 0.943 214 N CB 1.531 39.942 38.487 -0.127 0.000 1.113 214 N HN 0.146 nan 8.380 nan 0.000 0.447 215 L N 0.454 121.564 121.223 -0.188 0.000 2.240 215 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 215 L C 0.846 177.539 176.870 -0.296 0.000 1.106 215 L CA 1.369 56.070 54.840 -0.232 0.000 0.793 215 L CB -0.551 41.180 42.059 -0.546 0.000 0.927 215 L HN 0.684 nan 8.230 nan 0.000 0.446 216 D N -3.732 116.427 120.400 -0.402 0.000 2.812 216 D HA 0.414 5.054 4.640 -0.000 0.000 0.318 216 D C -0.873 175.273 176.300 -0.256 0.000 1.234 216 D CA -0.697 53.108 54.000 -0.324 0.000 0.989 216 D CB 1.209 41.686 40.800 -0.539 0.000 1.442 216 D HN -0.240 nan 8.370 nan 0.000 0.537 217 S N -1.105 114.470 115.700 -0.209 0.000 2.619 217 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 217 S C -0.695 173.783 174.600 -0.203 0.000 1.150 217 S CA -0.917 57.168 58.200 -0.191 0.000 0.978 217 S CB 1.606 64.726 63.200 -0.134 0.000 1.041 217 S HN 0.699 nan 8.310 nan 0.000 0.485 218 K N 0.712 120.963 120.400 -0.248 0.000 2.491 218 K HA 0.828 5.148 4.320 -0.000 0.000 0.275 218 K C -0.655 175.743 176.600 -0.335 0.000 0.982 218 K CA -1.280 54.849 56.287 -0.263 0.000 0.794 218 K CB 0.758 33.099 32.500 -0.264 0.000 1.488 218 K HN 0.679 nan 8.250 nan 0.000 0.360 219 G N -0.360 108.220 108.800 -0.366 0.000 2.684 219 G HA2 0.574 4.534 3.960 -0.000 0.000 0.290 219 G HA3 0.574 4.534 3.960 -0.000 0.000 0.290 219 G C -2.028 172.606 174.900 -0.443 0.000 1.425 219 G CA -0.634 44.191 45.100 -0.458 0.000 0.822 219 G HN 0.283 nan 8.290 nan 0.000 0.482 220 Y N -0.374 119.596 120.300 -0.550 0.000 2.334 220 Y HA 0.718 5.268 4.550 -0.000 0.000 0.328 220 Y C 0.888 176.345 175.900 -0.739 0.000 1.130 220 Y CA -0.881 56.820 58.100 -0.664 0.000 1.163 220 Y CB 2.075 39.983 38.460 -0.919 0.000 1.207 220 Y HN 0.743 nan 8.280 nan 0.000 0.471 221 G N 2.194 110.936 108.800 -0.096 0.000 2.619 221 G HA2 0.585 4.544 3.960 -0.000 0.000 0.296 221 G HA3 0.585 4.544 3.960 -0.000 0.000 0.296 221 G C -1.545 173.700 174.900 0.574 0.000 1.334 221 G CA -0.850 44.385 45.100 0.224 0.000 0.934 221 G HN 0.346 nan 8.290 nan 0.000 0.476 222 I N 1.277 122.159 120.570 0.520 0.000 2.441 222 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 222 I C 0.802 177.027 176.117 0.179 0.000 1.049 222 I CA -0.698 60.794 61.300 0.320 0.000 1.381 222 I CB 0.774 38.892 38.000 0.197 0.000 1.409 222 I HN 0.532 nan 8.210 nan 0.000 0.523 223 A N 5.663 128.480 122.820 -0.005 0.000 2.337 223 A HA 0.871 5.191 4.320 -0.000 0.000 0.329 223 A C 0.044 177.489 177.584 -0.232 0.000 1.146 223 A CA -0.353 51.504 52.037 -0.299 0.000 0.800 223 A CB 1.150 19.791 19.000 -0.598 0.000 1.220 223 A HN 0.787 nan 8.150 nan 0.000 0.472 224 T N -0.428 113.968 114.554 -0.262 0.000 2.896 224 T HA 0.745 5.095 4.350 -0.000 0.000 0.297 224 T C -3.225 171.335 174.700 -0.233 0.000 1.108 224 T CA -2.037 59.940 62.100 -0.205 0.000 1.004 224 T CB 1.494 70.275 68.868 -0.145 0.000 1.159 224 T HN 0.301 nan 8.240 nan 0.000 0.499 225 P HA 0.219 nan 4.420 nan 0.000 0.269 225 P C -0.309 176.889 177.300 -0.171 0.000 1.209 225 P CA -0.487 62.491 63.100 -0.203 0.000 0.776 225 P CB 0.385 31.985 31.700 -0.166 0.000 0.876 226 K N 1.602 121.899 120.400 -0.172 0.000 2.448 226 K HA 0.196 4.516 4.320 -0.000 0.000 0.278 226 K C 1.307 177.849 176.600 -0.097 0.000 1.009 226 K CA 1.200 57.410 56.287 -0.128 0.000 0.995 226 K CB -0.392 32.036 32.500 -0.120 0.000 0.917 226 K HN 0.855 nan 8.250 nan 0.000 0.481 227 G N 1.545 110.300 108.800 -0.075 0.000 2.179 227 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 227 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 227 G C 0.262 175.126 174.900 -0.060 0.000 0.977 227 G CA 0.498 45.563 45.100 -0.058 0.000 0.641 227 G HN 0.634 nan 8.290 nan 0.000 0.533 228 S N -0.132 115.523 115.700 -0.076 0.000 2.563 228 S HA 0.411 4.881 4.470 -0.000 0.000 0.284 228 S C 1.742 176.306 174.600 -0.060 0.000 1.331 228 S CA 1.075 59.228 58.200 -0.078 0.000 1.047 228 S CB 1.250 64.389 63.200 -0.101 0.000 0.859 228 S HN 1.122 nan 8.310 nan 0.000 0.514 229 S N 3.024 118.689 115.700 -0.059 0.000 2.489 229 S HA 0.116 4.586 4.470 -0.000 0.000 0.228 229 S C 1.501 176.080 174.600 -0.035 0.000 0.995 229 S CA 0.478 58.654 58.200 -0.040 0.000 0.934 229 S CB -0.450 62.728 63.200 -0.037 0.000 0.771 229 S HN 0.717 nan 8.310 nan 0.000 0.522 230 L N 0.569 121.756 121.223 -0.060 0.000 2.375 230 L HA 0.227 4.567 4.340 -0.000 0.000 0.215 230 L C 2.710 179.571 176.870 -0.016 0.000 1.108 230 L CA 0.535 55.346 54.840 -0.048 0.000 0.830 230 L CB -0.957 41.022 42.059 -0.134 0.000 0.959 230 L HN 0.407 nan 8.230 nan 0.000 0.457 231 G N 1.220 110.001 108.800 -0.032 0.000 2.599 231 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.219 231 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.219 231 G C 1.300 176.206 174.900 0.009 0.000 1.193 231 G CA 1.649 46.739 45.100 -0.018 0.000 0.778 231 G HN 0.405 nan 8.290 nan 0.000 0.589 232 N N 1.130 119.836 118.700 0.010 0.000 2.043 232 N HA -0.035 4.704 4.740 -0.000 0.000 0.193 232 N C 2.435 177.964 175.510 0.033 0.000 1.037 232 N CA 2.295 55.357 53.050 0.020 0.000 0.851 232 N CB -0.558 37.939 38.487 0.015 0.000 1.027 232 N HN 0.316 nan 8.380 nan 0.000 0.422 233 A N -0.071 122.775 122.820 0.043 0.000 1.902 233 A HA -0.083 4.236 4.320 -0.000 0.000 0.217 233 A C 2.471 180.098 177.584 0.072 0.000 1.181 233 A CA 1.731 53.806 52.037 0.062 0.000 0.623 233 A CB -0.975 18.078 19.000 0.087 0.000 0.818 233 A HN 0.212 nan 8.150 nan 0.000 0.443 234 V N 0.743 120.705 119.914 0.081 0.000 2.343 234 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 234 V C 2.428 178.561 176.094 0.065 0.000 1.051 234 V CA 2.348 64.700 62.300 0.087 0.000 1.036 234 V CB -1.107 30.767 31.823 0.085 0.000 0.654 234 V HN 0.779 nan 8.190 nan 0.000 0.451 235 N N 0.315 119.050 118.700 0.058 0.000 2.084 235 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 235 N C 1.685 177.220 175.510 0.041 0.000 1.030 235 N CA 1.632 54.716 53.050 0.057 0.000 0.849 235 N CB -0.277 38.239 38.487 0.049 0.000 1.012 235 N HN 0.432 nan 8.380 nan 0.000 0.423 236 L N -0.336 120.905 121.223 0.030 0.000 2.131 236 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 236 L C 2.416 179.282 176.870 -0.006 0.000 1.092 236 L CA 1.084 55.933 54.840 0.015 0.000 0.759 236 L CB -0.678 41.392 42.059 0.019 0.000 0.903 236 L HN 0.265 nan 8.230 nan 0.000 0.435 237 A N -0.123 122.694 122.820 -0.005 0.000 1.902 237 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 237 A C 2.347 179.884 177.584 -0.078 0.000 1.181 237 A CA 1.612 53.611 52.037 -0.063 0.000 0.623 237 A CB -0.739 18.248 19.000 -0.022 0.000 0.818 237 A HN 0.179 nan 8.150 nan 0.000 0.443 238 V N 0.253 120.162 119.914 -0.007 0.000 2.295 238 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 238 V C 2.580 178.686 176.094 0.019 0.000 1.049 238 V CA 1.999 64.317 62.300 0.029 0.000 1.024 238 V CB -0.791 31.098 31.823 0.110 0.000 0.648 238 V HN 0.568 nan 8.190 nan 0.000 0.447 239 L N -0.285 120.946 121.223 0.013 0.000 2.046 239 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 239 L C 2.597 179.455 176.870 -0.021 0.000 1.077 239 L CA 2.019 56.863 54.840 0.006 0.000 0.747 239 L CB -0.647 41.416 42.059 0.007 0.000 0.896 239 L HN 0.316 nan 8.230 nan 0.000 0.432 240 K N 0.689 121.057 120.400 -0.054 0.000 2.057 240 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 240 K C 2.141 178.676 176.600 -0.108 0.000 1.049 240 K CA 1.261 57.496 56.287 -0.086 0.000 0.931 240 K CB -0.068 32.352 32.500 -0.133 0.000 0.714 240 K HN 0.220 nan 8.250 nan 0.000 0.440 241 L N 0.889 122.028 121.223 -0.141 0.000 2.141 241 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 241 L C 2.282 179.131 176.870 -0.034 0.000 1.094 241 L CA 1.063 55.832 54.840 -0.118 0.000 0.763 241 L CB -0.516 41.465 42.059 -0.130 0.000 0.908 241 L HN 0.337 nan 8.230 nan 0.000 0.437 242 N N 0.431 119.128 118.700 -0.005 0.000 2.135 242 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 242 N C 1.730 177.247 175.510 0.012 0.000 1.027 242 N CA 1.263 54.328 53.050 0.026 0.000 0.849 242 N CB 0.086 38.599 38.487 0.043 0.000 1.002 242 N HN 0.232 nan 8.380 nan 0.000 0.425 243 E N -0.654 119.545 120.200 -0.002 0.000 2.204 243 E HA -0.103 4.246 4.350 -0.000 0.000 0.195 243 E C 1.100 177.699 176.600 -0.002 0.000 0.990 243 E CA 0.660 57.058 56.400 -0.002 0.000 0.821 243 E CB 0.079 29.775 29.700 -0.007 0.000 0.750 243 E HN 0.425 nan 8.360 nan 0.000 0.477 244 Q N -0.854 118.940 119.800 -0.009 0.000 2.403 244 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 244 Q C 1.162 177.167 176.000 0.009 0.000 0.932 244 Q CA 0.690 56.491 55.803 -0.002 0.000 0.945 244 Q CB 1.247 29.979 28.738 -0.011 0.000 1.045 244 Q HN 0.430 nan 8.270 nan 0.000 0.511 245 G N 1.226 110.034 108.800 0.013 0.000 2.184 245 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 245 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 245 G C 0.803 175.724 174.900 0.034 0.000 0.975 245 G CA 0.630 45.746 45.100 0.026 0.000 0.642 245 G HN 0.421 nan 8.290 nan 0.000 0.536 246 L N 0.739 121.976 121.223 0.023 0.000 2.013 246 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 246 L C 2.812 179.706 176.870 0.041 0.000 1.073 246 L CA 2.753 57.606 54.840 0.023 0.000 0.753 246 L CB -0.462 41.595 42.059 -0.004 0.000 0.890 246 L HN 0.429 nan 8.230 nan 0.000 0.432 247 L N -0.666 120.591 121.223 0.058 0.000 2.043 247 L HA -0.251 4.088 4.340 -0.000 0.000 0.212 247 L C 2.284 179.258 176.870 0.173 0.000 1.075 247 L CA 1.564 56.482 54.840 0.130 0.000 0.752 247 L CB -1.057 41.106 42.059 0.174 0.000 0.891 247 L HN 0.364 nan 8.230 nan 0.000 0.432 248 D N 0.122 120.591 120.400 0.116 0.000 2.117 248 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 248 D C 2.192 178.569 176.300 0.128 0.000 0.982 248 D CA 1.036 55.101 54.000 0.108 0.000 0.828 248 D CB -0.034 40.808 40.800 0.069 0.000 0.967 248 D HN 0.290 nan 8.370 nan 0.000 0.464 249 K N 0.450 120.913 120.400 0.106 0.000 2.032 249 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 249 K C 2.356 179.047 176.600 0.151 0.000 1.048 249 K CA 0.610 56.959 56.287 0.103 0.000 0.927 249 K CB -0.146 32.394 32.500 0.067 0.000 0.712 249 K HN 0.132 nan 8.250 nan 0.000 0.441 250 L N 0.895 122.225 121.223 0.177 0.000 2.046 250 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 250 L C 2.618 179.832 176.870 0.573 0.000 1.077 250 L CA 1.341 56.355 54.840 0.291 0.000 0.747 250 L CB -0.402 41.663 42.059 0.010 0.000 0.896 250 L HN 0.209 nan 8.230 nan 0.000 0.432 251 K N 0.123 120.822 120.400 0.498 0.000 2.097 251 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 251 K C 1.906 178.733 176.600 0.377 0.000 1.050 251 K CA 1.261 57.753 56.287 0.341 0.000 0.938 251 K CB 0.075 32.508 32.500 -0.112 0.000 0.718 251 K HN 0.288 nan 8.250 nan 0.000 0.442 252 N N 1.330 120.212 118.700 0.304 0.000 2.120 252 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 252 N C 1.604 177.265 175.510 0.252 0.000 1.024 252 N CA 1.107 54.354 53.050 0.328 0.000 0.852 252 N CB -0.162 38.464 38.487 0.232 0.000 1.003 252 N HN 0.295 nan 8.380 nan 0.000 0.424 253 K N -0.007 120.489 120.400 0.160 0.000 2.032 253 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 253 K C 1.475 177.957 176.600 -0.197 0.000 1.048 253 K CA 1.386 57.621 56.287 -0.086 0.000 0.927 253 K CB -0.156 32.200 32.500 -0.241 0.000 0.712 253 K HN 0.187 nan 8.250 nan 0.000 0.441 254 W N -1.065 120.407 121.300 0.286 0.000 3.003 254 W HA 0.088 4.748 4.660 -0.000 0.000 0.257 254 W C 1.830 178.377 176.519 0.045 0.000 1.308 254 W CA -0.610 56.833 57.345 0.164 0.000 1.529 254 W CB 0.109 29.649 29.460 0.134 0.000 1.115 254 W HN 0.196 nan 8.180 nan 0.000 0.659 255 W N -2.096 119.211 121.300 0.012 0.000 2.780 255 W HA -0.021 4.639 4.660 -0.000 0.000 0.272 255 W C 1.396 177.626 176.519 -0.481 0.000 1.116 255 W CA 0.812 57.972 57.345 -0.307 0.000 1.600 255 W CB -0.649 28.340 29.460 -0.785 0.000 1.086 255 W HN -0.119 nan 8.180 nan 0.000 0.584 256 Y N 0.074 120.582 120.300 0.348 0.000 2.559 256 Y HA 0.036 4.586 4.550 -0.000 0.000 0.279 256 Y C 1.843 177.805 175.900 0.103 0.000 1.117 256 Y CA 0.229 58.442 58.100 0.188 0.000 1.263 256 Y CB -1.041 37.516 38.460 0.162 0.000 1.230 256 Y HN -0.235 nan 8.280 nan 0.000 0.528 257 D N 0.747 121.263 120.400 0.193 0.000 2.221 257 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 257 D C 0.928 177.247 176.300 0.033 0.000 0.982 257 D CA 1.474 55.523 54.000 0.082 0.000 0.857 257 D CB -0.121 40.684 40.800 0.010 0.000 0.934 257 D HN 0.303 nan 8.370 nan 0.000 0.475 258 K N -0.037 120.378 120.400 0.025 0.000 2.514 258 K HA 0.280 4.600 4.320 -0.000 0.000 0.207 258 K C 0.686 177.301 176.600 0.025 0.000 1.035 258 K CA -0.309 55.981 56.287 0.006 0.000 1.113 258 K CB 1.367 33.856 32.500 -0.019 0.000 0.846 258 K HN -0.040 nan 8.250 nan 0.000 0.491 259 G N 1.149 109.984 108.800 0.057 0.000 2.491 259 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.238 259 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.238 259 G C 0.027 174.942 174.900 0.025 0.000 1.277 259 G CA -0.212 44.919 45.100 0.050 0.000 0.851 259 G HN 0.284 nan 8.290 nan 0.000 0.573 260 E N -0.120 120.078 120.200 -0.003 0.000 2.526 260 E HA 0.146 4.496 4.350 -0.000 0.000 0.208 260 E C 0.166 176.769 176.600 0.004 0.000 0.997 260 E CA -0.309 56.089 56.400 -0.004 0.000 0.961 260 E CB 0.559 30.245 29.700 -0.023 0.000 1.030 260 E HN 0.418 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.610 118.600 0.016 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.342 56.329 0.022 0.000 1.963 261 c CB 0.000 42.522 42.510 0.020 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568