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 3b7d_1_B 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 0.000 176.617 176.600 0.029 0.000 0.988 4 K CA 0.000 56.296 56.287 0.015 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 5 T N 2.322 116.897 114.554 0.035 0.000 2.784 5 T HA 0.329 4.679 4.350 -0.001 0.000 0.291 5 T C 0.468 175.191 174.700 0.038 0.000 0.942 5 T CA -0.216 61.921 62.100 0.061 0.000 1.161 5 T CB 0.303 69.200 68.868 0.047 0.000 0.885 5 T HN 0.535 nan 8.240 nan 0.000 0.534 6 V N 5.458 125.401 119.914 0.049 0.000 2.521 6 V HA 0.057 4.176 4.120 -0.001 0.000 0.286 6 V C 0.584 176.691 176.094 0.021 0.000 1.034 6 V CA -0.386 61.875 62.300 -0.066 0.000 1.045 6 V CB 0.798 32.403 31.823 -0.364 0.000 0.974 6 V HN 0.647 nan 8.190 nan 0.000 0.480 7 V N 6.890 126.791 119.914 -0.021 0.000 2.405 7 V HA 0.174 4.293 4.120 -0.001 0.000 0.264 7 V C 0.170 176.259 176.094 -0.009 0.000 1.048 7 V CA -0.233 62.069 62.300 0.004 0.000 0.966 7 V CB 1.227 33.042 31.823 -0.013 0.000 1.015 7 V HN 0.608 nan 8.190 nan 0.000 0.477 8 V N 4.491 124.428 119.914 0.038 0.000 2.350 8 V HA 0.299 4.419 4.120 -0.001 0.000 0.276 8 V C 0.518 176.598 176.094 -0.022 0.000 1.028 8 V CA -0.211 62.097 62.300 0.013 0.000 0.860 8 V CB 1.569 33.437 31.823 0.075 0.000 0.990 8 V HN 0.899 nan 8.190 nan 0.000 0.453 9 T N 3.992 118.515 114.554 -0.052 0.000 2.845 9 T HA 0.559 4.908 4.350 -0.001 0.000 0.288 9 T C -0.140 174.505 174.700 -0.093 0.000 0.980 9 T CA 0.160 62.217 62.100 -0.071 0.000 1.071 9 T CB 1.145 69.973 68.868 -0.067 0.000 0.941 9 T HN 0.922 nan 8.240 nan 0.000 0.487 10 T N 3.508 117.984 114.554 -0.129 0.000 2.754 10 T HA 0.679 5.029 4.350 -0.001 0.000 0.296 10 T C -1.661 172.921 174.700 -0.197 0.000 1.205 10 T CA -0.691 61.315 62.100 -0.156 0.000 1.009 10 T CB 1.182 69.950 68.868 -0.166 0.000 1.368 10 T HN 0.663 nan 8.240 nan 0.000 0.509 11 I N 1.503 121.940 120.570 -0.223 0.000 2.647 11 I HA 0.535 4.704 4.170 -0.001 0.000 0.295 11 I C -0.974 175.025 176.117 -0.196 0.000 1.078 11 I CA -1.272 59.872 61.300 -0.259 0.000 1.048 11 I CB 1.681 39.410 38.000 -0.452 0.000 1.239 11 I HN 0.581 nan 8.210 nan 0.000 0.421 12 L N 6.219 127.350 121.223 -0.154 0.000 2.536 12 L HA 0.238 4.578 4.340 -0.001 0.000 0.282 12 L C -0.615 176.219 176.870 -0.060 0.000 1.174 12 L CA 0.404 55.190 54.840 -0.090 0.000 0.989 12 L CB -0.293 41.733 42.059 -0.055 0.000 1.311 12 L HN 0.499 nan 8.230 nan 0.000 0.455 13 E N 1.855 122.036 120.200 -0.031 0.000 2.274 13 E HA 0.290 4.640 4.350 -0.001 0.000 0.269 13 E C -1.033 175.607 176.600 0.066 0.000 0.891 13 E CA -0.398 56.026 56.400 0.041 0.000 0.784 13 E CB 1.495 31.229 29.700 0.057 0.000 1.225 13 E HN 0.307 nan 8.360 nan 0.000 0.412 14 S N 5.524 121.207 115.700 -0.030 0.000 2.565 14 S HA 0.285 4.754 4.470 -0.001 0.000 0.276 14 S C -1.939 172.225 174.600 -0.727 0.000 1.326 14 S CA -0.925 57.114 58.200 -0.268 0.000 1.045 14 S CB 0.970 64.103 63.200 -0.112 0.000 0.918 14 S HN 0.506 nan 8.310 nan 0.000 0.505 15 P HA 0.228 nan 4.420 nan 0.000 0.254 15 P C -0.200 176.622 177.300 -0.797 0.000 1.620 15 P CA -0.104 62.418 63.100 -0.963 0.000 1.050 15 P CB -0.128 30.901 31.700 -1.118 0.000 1.539 16 Y N -0.217 119.838 120.300 -0.408 0.000 2.176 16 Y HA 0.031 4.581 4.550 -0.001 0.000 0.291 16 Y C 1.347 177.086 175.900 -0.269 0.000 1.122 16 Y CA 0.836 58.795 58.100 -0.235 0.000 1.128 16 Y CB -0.199 38.201 38.460 -0.099 0.000 1.005 16 Y HN -0.263 nan 8.280 nan 0.000 0.509 17 V N 1.472 121.352 119.914 -0.057 0.000 2.569 17 V HA 0.384 4.503 4.120 -0.001 0.000 0.301 17 V C -0.603 175.447 176.094 -0.073 0.000 1.044 17 V CA -0.853 61.387 62.300 -0.101 0.000 0.874 17 V CB 1.598 33.347 31.823 -0.124 0.000 1.002 17 V HN 0.132 nan 8.190 nan 0.000 0.424 18 M N 4.652 124.226 119.600 -0.043 0.000 2.550 18 M HA 0.634 5.114 4.480 -0.001 0.000 0.292 18 M C -0.957 175.381 176.300 0.063 0.000 1.221 18 M CA -0.758 54.542 55.300 -0.000 0.000 0.873 18 M CB 2.507 35.091 32.600 -0.026 0.000 1.727 18 M HN 0.348 nan 8.290 nan 0.000 0.459 19 M N 2.108 121.720 119.600 0.020 0.000 2.188 19 M HA 0.298 4.778 4.480 -0.001 0.000 0.354 19 M C -0.171 176.153 176.300 0.040 0.000 1.342 19 M CA 0.159 55.419 55.300 -0.067 0.000 1.117 19 M CB -0.087 32.331 32.600 -0.302 0.000 1.670 19 M HN 0.531 nan 8.290 nan 0.000 0.466 20 K N 2.144 122.583 120.400 0.065 0.000 2.380 20 K HA 0.089 4.409 4.320 -0.001 0.000 0.267 20 K C 1.451 178.152 176.600 0.167 0.000 0.990 20 K CA 0.309 56.664 56.287 0.114 0.000 0.946 20 K CB 0.445 32.996 32.500 0.086 0.000 0.937 20 K HN 0.714 nan 8.250 nan 0.000 0.491 21 K N 2.089 122.558 120.400 0.114 0.000 2.059 21 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 21 K C 1.002 177.629 176.600 0.045 0.000 1.050 21 K CA 2.358 58.697 56.287 0.087 0.000 0.927 21 K CB -0.924 31.610 32.500 0.056 0.000 0.714 21 K HN 0.863 nan 8.250 nan 0.000 0.447 22 N N 0.172 118.881 118.700 0.015 0.000 2.610 22 N HA -0.005 4.734 4.740 -0.001 0.000 0.309 22 N C 0.757 176.212 175.510 -0.091 0.000 1.536 22 N CA 0.153 53.163 53.050 -0.066 0.000 0.954 22 N CB -0.535 37.927 38.487 -0.042 0.000 1.310 22 N HN 0.730 nan 8.380 nan 0.000 0.502 23 H N 0.182 119.223 119.070 -0.048 0.000 2.456 23 H HA 0.017 4.572 4.556 -0.001 0.000 0.296 23 H C 0.274 175.552 175.328 -0.084 0.000 1.079 23 H CA 0.850 56.843 56.048 -0.091 0.000 1.322 23 H CB 0.149 29.834 29.762 -0.129 0.000 1.388 23 H HN 0.197 nan 8.280 nan 0.000 0.538 24 E N 1.170 121.044 120.200 -0.544 0.000 2.160 24 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 24 E C 2.287 178.806 176.600 -0.135 0.000 0.991 24 E CA 1.106 57.320 56.400 -0.309 0.000 0.810 24 E CB -0.232 29.276 29.700 -0.322 0.000 0.742 24 E HN 0.659 nan 8.360 nan 0.000 0.466 25 M N 0.302 119.831 119.600 -0.118 0.000 2.288 25 M HA 0.048 4.527 4.480 -0.001 0.000 0.266 25 M C 1.166 177.438 176.300 -0.047 0.000 1.072 25 M CA 0.624 55.883 55.300 -0.068 0.000 1.132 25 M CB -0.031 32.535 32.600 -0.058 0.000 1.386 25 M HN -0.066 nan 8.290 nan 0.000 0.432 26 L N 0.460 121.656 121.223 -0.045 0.000 2.439 26 L HA 0.292 4.631 4.340 -0.001 0.000 0.259 26 L C 0.328 177.172 176.870 -0.043 0.000 1.129 26 L CA -0.576 54.241 54.840 -0.038 0.000 0.803 26 L CB 0.601 42.638 42.059 -0.037 0.000 1.161 26 L HN 0.048 nan 8.230 nan 0.000 0.462 27 E N 0.102 120.278 120.200 -0.041 0.000 2.320 27 E HA 0.514 4.864 4.350 -0.001 0.000 0.264 27 E C 0.211 176.787 176.600 -0.040 0.000 0.923 27 E CA 0.043 56.422 56.400 -0.036 0.000 0.796 27 E CB 1.835 31.522 29.700 -0.022 0.000 1.262 27 E HN 0.725 nan 8.360 nan 0.000 0.428 28 G N 2.459 111.247 108.800 -0.020 0.000 2.583 28 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.292 28 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.292 28 G C 0.679 175.610 174.900 0.051 0.000 1.203 28 G CA 0.533 45.642 45.100 0.014 0.000 0.987 28 G HN 0.540 nan 8.290 nan 0.000 0.554 29 N N 1.566 120.299 118.700 0.056 0.000 2.459 29 N HA 0.023 4.763 4.740 -0.001 0.000 0.181 29 N C 1.865 177.440 175.510 0.109 0.000 1.046 29 N CA 1.262 54.397 53.050 0.143 0.000 0.904 29 N CB -0.121 38.375 38.487 0.015 0.000 0.964 29 N HN 0.576 nan 8.380 nan 0.000 0.444 30 E N 0.664 120.869 120.200 0.009 0.000 2.418 30 E HA -0.030 4.320 4.350 -0.001 0.000 0.197 30 E C 1.497 178.053 176.600 -0.073 0.000 1.026 30 E CA 0.218 56.613 56.400 -0.008 0.000 0.862 30 E CB 0.004 29.695 29.700 -0.015 0.000 0.799 30 E HN 0.420 nan 8.360 nan 0.000 0.518 31 R N -0.294 120.062 120.500 -0.240 0.000 2.189 31 R HA -0.057 4.282 4.340 -0.001 0.000 0.223 31 R C 0.234 176.235 176.300 -0.500 0.000 1.092 31 R CA 0.768 56.597 56.100 -0.452 0.000 0.989 31 R CB 0.056 29.868 30.300 -0.813 0.000 0.876 31 R HN 0.113 nan 8.270 nan 0.000 0.457 32 Y N 0.150 120.462 120.300 0.019 0.000 2.549 32 Y HA 0.334 4.883 4.550 -0.001 0.000 0.339 32 Y C 0.079 175.988 175.900 0.015 0.000 1.053 32 Y CA -1.457 56.641 58.100 -0.004 0.000 1.105 32 Y CB 1.357 39.805 38.460 -0.019 0.000 1.258 32 Y HN -0.022 nan 8.280 nan 0.000 0.478 33 E N 0.031 120.320 120.200 0.147 0.000 2.413 33 E HA 0.809 5.159 4.350 -0.001 0.000 0.277 33 E C -0.693 175.772 176.600 -0.224 0.000 0.958 33 E CA -1.138 55.303 56.400 0.070 0.000 0.779 33 E CB 2.572 32.387 29.700 0.191 0.000 1.278 33 E HN 0.945 nan 8.360 nan 0.000 0.456 34 G N 0.127 108.566 108.800 -0.602 0.000 2.359 34 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.303 34 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.303 34 G C -0.507 173.690 174.900 -1.172 0.000 1.293 34 G CA -0.301 43.881 45.100 -1.530 0.000 0.964 34 G HN 0.629 nan 8.290 nan 0.000 0.531 35 Y N -0.041 119.429 120.300 -1.382 0.000 2.053 35 Y HA -0.185 4.365 4.550 0.000 0.000 0.277 35 Y C 3.086 178.891 175.900 -0.158 0.000 1.159 35 Y CA 3.299 61.090 58.100 -0.516 0.000 1.125 35 Y CB -0.483 37.859 38.460 -0.196 0.000 0.969 35 Y HN 0.564 nan 8.280 nan 0.000 0.492 36 C N -0.998 118.367 119.300 0.108 0.000 2.446 36 C HA -0.077 4.383 4.460 -0.001 0.000 0.279 36 C C 2.752 177.696 174.990 -0.077 0.000 1.366 36 C CA 0.762 59.801 59.018 0.035 0.000 1.763 36 C CB -1.162 26.640 27.740 0.104 0.000 1.929 36 C HN 0.522 nan 8.230 nan 0.000 0.509 37 V N 1.213 121.079 119.914 -0.079 0.000 2.307 37 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 37 V C 2.129 178.229 176.094 0.010 0.000 1.045 37 V CA 2.201 64.496 62.300 -0.010 0.000 1.024 37 V CB -0.657 31.179 31.823 0.021 0.000 0.651 37 V HN 0.435 nan 8.190 nan 0.000 0.449 38 D N -0.019 120.382 120.400 0.002 0.000 2.117 38 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 38 D C 1.947 178.199 176.300 -0.080 0.000 0.987 38 D CA 1.114 55.131 54.000 0.028 0.000 0.829 38 D CB -0.351 40.530 40.800 0.136 0.000 0.961 38 D HN 0.327 nan 8.370 nan 0.000 0.460 39 L N 0.902 122.008 121.223 -0.196 0.000 2.083 39 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 39 L C 2.096 178.842 176.870 -0.207 0.000 1.083 39 L CA 1.614 56.304 54.840 -0.250 0.000 0.752 39 L CB -0.785 41.040 42.059 -0.390 0.000 0.899 39 L HN -0.024 nan 8.230 nan 0.000 0.433 40 A N -0.441 122.256 122.820 -0.206 0.000 1.908 40 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 40 A C 2.457 179.775 177.584 -0.443 0.000 1.181 40 A CA 1.880 53.722 52.037 -0.325 0.000 0.627 40 A CB -1.159 17.664 19.000 -0.295 0.000 0.818 40 A HN 0.573 nan 8.150 nan 0.000 0.445 41 A N -0.576 122.134 122.820 -0.184 0.000 1.933 41 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 41 A C 1.967 179.470 177.584 -0.135 0.000 1.175 41 A CA 1.614 53.614 52.037 -0.063 0.000 0.628 41 A CB -0.344 18.700 19.000 0.072 0.000 0.814 41 A HN 0.495 nan 8.150 nan 0.000 0.444 42 E N -0.035 120.095 120.200 -0.117 0.000 2.072 42 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 42 E C 2.065 178.640 176.600 -0.042 0.000 0.982 42 E CA 0.770 57.130 56.400 -0.067 0.000 0.803 42 E CB -0.354 29.340 29.700 -0.009 0.000 0.755 42 E HN 0.539 nan 8.360 nan 0.000 0.453 43 I N 1.344 121.854 120.570 -0.099 0.000 2.208 43 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 43 I C 2.427 178.399 176.117 -0.241 0.000 1.097 43 I CA 1.141 62.395 61.300 -0.078 0.000 1.363 43 I CB -1.372 36.588 38.000 -0.067 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.426 122.914 122.820 -0.554 0.000 1.969 44 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 44 A C 2.452 179.660 177.584 -0.626 0.000 1.169 44 A CA 1.565 52.911 52.037 -1.151 0.000 0.635 44 A CB -0.485 17.880 19.000 -1.059 0.000 0.810 44 A HN 0.374 nan 8.150 nan 0.000 0.445 45 K N -1.260 118.929 120.400 -0.352 0.000 2.057 45 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 45 K C 1.902 178.340 176.600 -0.270 0.000 1.050 45 K CA 1.346 57.465 56.287 -0.280 0.000 0.935 45 K CB -0.239 32.091 32.500 -0.284 0.000 0.715 45 K HN 0.616 nan 8.250 nan 0.000 0.439 46 H N -0.818 118.172 119.070 -0.133 0.000 2.436 46 H HA -0.025 4.531 4.556 0.000 0.000 0.294 46 H C 2.044 177.342 175.328 -0.050 0.000 1.048 46 H CA 1.246 57.251 56.048 -0.072 0.000 1.353 46 H CB 0.077 29.809 29.762 -0.050 0.000 1.414 46 H HN 0.309 nan 8.280 nan 0.000 0.536 47 C N -0.336 118.986 119.300 0.036 0.000 2.563 47 C HA 0.269 4.729 4.460 -0.001 0.000 0.268 47 C C 1.509 176.556 174.990 0.095 0.000 1.365 47 C CA 0.567 59.651 59.018 0.110 0.000 1.754 47 C CB -0.475 27.444 27.740 0.298 0.000 1.932 47 C HN 0.782 nan 8.230 nan 0.000 0.536 48 G N 1.777 110.537 108.800 -0.065 0.000 2.326 48 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.286 48 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.286 48 G C -0.412 174.538 174.900 0.084 0.000 1.096 48 G CA 0.379 45.465 45.100 -0.023 0.000 1.003 48 G HN 0.782 nan 8.290 nan 0.000 0.503 49 F N -1.777 118.202 119.950 0.048 0.000 2.599 49 F HA 0.885 5.413 4.527 0.001 0.000 0.311 49 F C -0.171 175.705 175.800 0.128 0.000 1.076 49 F CA -1.930 56.110 58.000 0.067 0.000 0.937 49 F CB 1.035 40.067 39.000 0.054 0.000 1.282 49 F HN 0.096 nan 8.300 nan 0.000 0.460 50 K N 1.366 121.985 120.400 0.366 0.000 2.118 50 K HA 0.604 4.923 4.320 -0.001 0.000 0.264 50 K C -1.321 175.573 176.600 0.490 0.000 1.000 50 K CA -0.427 56.035 56.287 0.292 0.000 0.929 50 K CB 1.274 33.848 32.500 0.124 0.000 1.021 50 K HN 0.836 nan 8.250 nan 0.000 0.463 51 Y N -1.742 118.682 120.300 0.208 0.000 2.571 51 Y HA 0.636 5.186 4.550 -0.001 0.000 0.341 51 Y C -0.805 175.160 175.900 0.108 0.000 1.076 51 Y CA -1.384 56.839 58.100 0.205 0.000 1.029 51 Y CB 1.631 40.291 38.460 0.334 0.000 1.308 51 Y HN 0.489 nan 8.280 nan 0.000 0.461 52 K N 3.646 124.135 120.400 0.148 0.000 2.413 52 K HA 0.537 4.856 4.320 -0.001 0.000 0.257 52 K C -1.674 175.010 176.600 0.141 0.000 0.946 52 K CA -0.657 55.664 56.287 0.057 0.000 0.823 52 K CB 1.183 33.706 32.500 0.038 0.000 1.109 52 K HN 0.926 nan 8.250 nan 0.000 0.427 53 L N 3.853 125.159 121.223 0.138 0.000 2.360 53 L HA 0.250 4.590 4.340 -0.001 0.000 0.276 53 L C 0.228 177.094 176.870 -0.008 0.000 1.121 53 L CA -0.145 54.740 54.840 0.075 0.000 0.845 53 L CB 1.046 43.129 42.059 0.039 0.000 1.143 53 L HN 0.724 nan 8.230 nan 0.000 0.452 54 T N 0.971 115.487 114.554 -0.064 0.000 2.879 54 T HA 0.534 4.884 4.350 -0.001 0.000 0.290 54 T C -0.298 174.321 174.700 -0.134 0.000 0.993 54 T CA -0.862 61.199 62.100 -0.065 0.000 0.975 54 T CB 1.542 70.400 68.868 -0.018 0.000 0.981 54 T HN 0.130 nan 8.240 nan 0.000 0.439 55 I N 3.326 123.809 120.570 -0.146 0.000 2.496 55 I HA 0.154 4.324 4.170 -0.001 0.000 0.285 55 I C 1.104 177.167 176.117 -0.090 0.000 1.080 55 I CA -0.853 60.355 61.300 -0.152 0.000 1.404 55 I CB 1.084 39.011 38.000 -0.121 0.000 1.403 55 I HN 0.628 nan 8.210 nan 0.000 0.539 56 V N 7.609 127.461 119.914 -0.104 0.000 2.557 56 V HA 0.088 4.208 4.120 -0.001 0.000 0.301 56 V C 1.600 177.663 176.094 -0.052 0.000 1.026 56 V CA 0.756 63.011 62.300 -0.074 0.000 1.137 56 V CB 1.003 32.770 31.823 -0.094 0.000 0.917 56 V HN 1.034 nan 8.190 nan 0.000 0.484 57 G N 5.060 113.845 108.800 -0.026 0.000 2.476 57 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 57 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 57 G C 0.879 175.771 174.900 -0.012 0.000 1.164 57 G CA 1.044 46.137 45.100 -0.012 0.000 0.768 57 G HN 1.011 nan 8.290 nan 0.000 0.560 58 D N -0.872 119.521 120.400 -0.011 0.000 2.339 58 D HA 0.236 4.875 4.640 -0.001 0.000 0.217 58 D C 1.663 177.951 176.300 -0.021 0.000 1.050 58 D CA 0.533 54.530 54.000 -0.006 0.000 0.856 58 D CB -0.652 40.154 40.800 0.011 0.000 0.922 58 D HN 0.549 nan 8.370 nan 0.000 0.518 59 G N 0.255 109.024 108.800 -0.050 0.000 2.221 59 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.265 59 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.265 59 G C -0.044 174.787 174.900 -0.114 0.000 1.041 59 G CA 0.443 45.491 45.100 -0.086 0.000 0.807 59 G HN 0.495 nan 8.290 nan 0.000 0.502 60 K N -1.842 118.497 120.400 -0.102 0.000 2.340 60 K HA 0.606 4.926 4.320 -0.001 0.000 0.244 60 K C 0.616 177.143 176.600 -0.122 0.000 0.973 60 K CA -1.116 55.133 56.287 -0.064 0.000 0.828 60 K CB 1.254 33.779 32.500 0.042 0.000 1.226 60 K HN 0.001 nan 8.250 nan 0.000 0.437 61 Y N 0.532 120.854 120.300 0.037 0.000 2.176 61 Y HA 0.068 4.618 4.550 -0.001 0.000 0.291 61 Y C 1.116 177.062 175.900 0.077 0.000 1.122 61 Y CA 1.176 59.297 58.100 0.036 0.000 1.128 61 Y CB 0.529 39.009 38.460 0.034 0.000 1.005 61 Y HN 0.778 nan 8.280 nan 0.000 0.509 62 G N -0.723 108.248 108.800 0.285 0.000 2.380 62 G HA2 0.469 4.429 3.960 -0.001 0.000 0.250 62 G HA3 0.469 4.429 3.960 -0.001 0.000 0.250 62 G C -1.793 173.342 174.900 0.392 0.000 1.578 62 G CA -0.505 44.778 45.100 0.306 0.000 0.974 62 G HN 0.463 nan 8.290 nan 0.000 0.680 63 A N 2.240 125.285 122.820 0.375 0.000 2.574 63 A HA 0.888 5.208 4.320 -0.001 0.000 0.297 63 A C -0.119 177.383 177.584 -0.137 0.000 1.062 63 A CA -0.731 51.426 52.037 0.200 0.000 0.686 63 A CB 1.584 20.638 19.000 0.090 0.000 1.285 63 A HN 1.245 nan 8.150 nan 0.000 0.403 64 R N 1.428 121.476 120.500 -0.753 0.000 2.288 64 R HA 0.189 4.528 4.340 -0.001 0.000 0.330 64 R C -0.444 175.610 176.300 -0.409 0.000 1.069 64 R CA -0.072 55.441 56.100 -0.978 0.000 0.941 64 R CB -0.010 29.510 30.300 -1.300 0.000 0.998 64 R HN 0.831 nan 8.270 nan 0.000 0.452 65 D N 3.125 123.372 120.400 -0.256 0.000 2.506 65 D HA -0.076 4.563 4.640 -0.001 0.000 0.234 65 D C 1.047 177.269 176.300 -0.130 0.000 1.143 65 D CA 0.757 54.678 54.000 -0.133 0.000 0.871 65 D CB 1.033 41.786 40.800 -0.079 0.000 1.190 65 D HN 0.610 nan 8.370 nan 0.000 0.459 66 A N 3.497 126.264 122.820 -0.088 0.000 1.930 66 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 66 A C 1.622 179.170 177.584 -0.061 0.000 1.175 66 A CA 1.509 53.503 52.037 -0.072 0.000 0.627 66 A CB -0.201 18.769 19.000 -0.049 0.000 0.815 66 A HN 0.718 nan 8.150 nan 0.000 0.443 67 D N -1.161 119.208 120.400 -0.051 0.000 2.290 67 D HA -0.046 4.594 4.640 -0.001 0.000 0.224 67 D C 2.252 178.526 176.300 -0.043 0.000 0.967 67 D CA 2.059 56.035 54.000 -0.040 0.000 0.893 67 D CB -0.810 39.972 40.800 -0.030 0.000 1.037 67 D HN 0.559 nan 8.370 nan 0.000 0.477 68 T N -1.574 112.951 114.554 -0.048 0.000 3.043 68 T HA 0.065 4.415 4.350 -0.001 0.000 0.263 68 T C 1.183 175.850 174.700 -0.055 0.000 1.094 68 T CA 0.821 62.894 62.100 -0.046 0.000 1.127 68 T CB 0.380 69.222 68.868 -0.043 0.000 0.905 68 T HN 0.059 nan 8.240 nan 0.000 0.490 69 K N -0.430 119.917 120.400 -0.089 0.000 3.512 69 K HA -0.100 4.220 4.320 -0.001 0.000 0.309 69 K C -0.547 175.979 176.600 -0.124 0.000 1.350 69 K CA 0.422 56.633 56.287 -0.127 0.000 0.960 69 K CB -1.866 30.591 32.500 -0.072 0.000 1.290 69 K HN 0.572 nan 8.250 nan 0.000 0.454 70 I N 1.097 121.628 120.570 -0.064 0.000 2.428 70 I HA 0.121 4.291 4.170 -0.001 0.000 0.289 70 I C 0.473 176.639 176.117 0.082 0.000 1.019 70 I CA -0.474 60.865 61.300 0.064 0.000 1.351 70 I CB 0.455 38.449 38.000 -0.010 0.000 1.412 70 I HN 0.028 nan 8.210 nan 0.000 0.513 71 W N 6.128 127.618 121.300 0.317 0.000 2.253 71 W HA 0.121 4.781 4.660 -0.000 0.000 0.322 71 W C 0.542 177.195 176.519 0.224 0.000 1.342 71 W CA -0.205 57.272 57.345 0.220 0.000 1.218 71 W CB 0.177 29.704 29.460 0.112 0.000 1.205 71 W HN 0.517 nan 8.180 nan 0.000 0.551 72 N N 1.960 120.867 118.700 0.346 0.000 2.530 72 N HA 0.772 5.512 4.740 -0.001 0.000 0.283 72 N C 0.645 176.285 175.510 0.217 0.000 1.238 72 N CA 0.068 53.254 53.050 0.227 0.000 0.971 72 N CB 0.161 38.726 38.487 0.131 0.000 1.195 72 N HN 0.683 nan 8.380 nan 0.000 0.583 73 G N -0.727 108.150 108.800 0.129 0.000 2.569 73 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.259 73 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.259 73 G C 0.598 175.531 174.900 0.055 0.000 1.263 73 G CA 0.481 45.626 45.100 0.075 0.000 0.928 73 G HN 0.655 nan 8.290 nan 0.000 0.572 74 M N -0.535 119.074 119.600 0.014 0.000 2.175 74 M HA -0.071 4.409 4.480 -0.001 0.000 0.264 74 M C 2.815 179.091 176.300 -0.040 0.000 1.063 74 M CA 1.943 57.230 55.300 -0.022 0.000 1.119 74 M CB -0.491 32.084 32.600 -0.041 0.000 1.377 74 M HN 0.390 nan 8.290 nan 0.000 0.415 75 V N 0.330 120.231 119.914 -0.023 0.000 2.287 75 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 75 V C 2.569 178.557 176.094 -0.177 0.000 1.053 75 V CA 2.242 64.449 62.300 -0.155 0.000 1.027 75 V CB -1.764 29.963 31.823 -0.159 0.000 0.646 75 V HN 0.640 nan 8.190 nan 0.000 0.447 76 G N -0.681 108.143 108.800 0.041 0.000 2.440 76 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.218 76 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.218 76 G C 1.466 176.433 174.900 0.112 0.000 1.154 76 G CA 0.767 45.966 45.100 0.165 0.000 0.767 76 G HN 0.561 nan 8.290 nan 0.000 0.552 77 E N -0.013 120.220 120.200 0.055 0.000 2.204 77 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 77 E C 2.553 179.127 176.600 -0.043 0.000 0.989 77 E CA 0.408 56.826 56.400 0.030 0.000 0.824 77 E CB -0.081 29.621 29.700 0.004 0.000 0.756 77 E HN 0.447 nan 8.360 nan 0.000 0.477 78 L N 0.145 121.292 121.223 -0.126 0.000 2.068 78 L HA -0.101 4.239 4.340 -0.001 0.000 0.204 78 L C 2.477 179.206 176.870 -0.235 0.000 1.076 78 L CA 0.496 55.227 54.840 -0.181 0.000 0.753 78 L CB -0.328 41.589 42.059 -0.237 0.000 0.910 78 L HN -0.025 nan 8.230 nan 0.000 0.439 79 V N -1.015 118.676 119.914 -0.372 0.000 2.358 79 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 79 V C 1.815 177.638 176.094 -0.451 0.000 1.047 79 V CA 1.695 63.677 62.300 -0.530 0.000 1.035 79 V CB -0.620 30.677 31.823 -0.877 0.000 0.658 79 V HN 0.361 nan 8.190 nan 0.000 0.452 80 Y N 0.203 120.481 120.300 -0.037 0.000 2.466 80 Y HA 0.486 5.035 4.550 -0.001 0.000 0.272 80 Y C 1.831 177.718 175.900 -0.022 0.000 1.169 80 Y CA 0.154 58.248 58.100 -0.010 0.000 1.285 80 Y CB -0.074 38.396 38.460 0.017 0.000 1.078 80 Y HN 0.298 nan 8.280 nan 0.000 0.523 81 G N -0.241 108.586 108.800 0.045 0.000 2.141 81 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.231 81 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.231 81 G C 1.341 176.249 174.900 0.013 0.000 0.984 81 G CA 0.269 45.376 45.100 0.012 0.000 0.660 81 G HN 0.206 nan 8.290 nan 0.000 0.525 82 K N -0.097 120.319 120.400 0.026 0.000 2.167 82 K HA 0.430 4.749 4.320 -0.001 0.000 0.203 82 K C 1.338 177.931 176.600 -0.012 0.000 1.052 82 K CA 1.381 57.678 56.287 0.016 0.000 0.956 82 K CB 0.106 32.627 32.500 0.034 0.000 0.735 82 K HN 1.009 nan 8.250 nan 0.000 0.451 83 A N 0.743 123.543 122.820 -0.033 0.000 2.423 83 A HA 0.395 4.714 4.320 -0.001 0.000 0.304 83 A C -0.183 177.352 177.584 -0.082 0.000 1.104 83 A CA -0.667 51.338 52.037 -0.053 0.000 0.757 83 A CB 1.269 20.235 19.000 -0.057 0.000 1.313 83 A HN -0.025 nan 8.150 nan 0.000 0.423 84 D N -0.126 120.216 120.400 -0.097 0.000 2.338 84 D HA 0.187 4.827 4.640 -0.001 0.000 0.208 84 D C -0.055 176.155 176.300 -0.151 0.000 0.997 84 D CA 1.138 55.060 54.000 -0.131 0.000 0.880 84 D CB 0.750 41.453 40.800 -0.163 0.000 0.980 84 D HN 0.453 nan 8.370 nan 0.000 0.509 85 I N -0.060 120.429 120.570 -0.134 0.000 2.787 85 I HA 0.393 4.562 4.170 -0.001 0.000 0.294 85 I C -1.988 174.070 176.117 -0.097 0.000 1.365 85 I CA -0.774 60.450 61.300 -0.127 0.000 1.029 85 I CB 2.208 40.126 38.000 -0.137 0.000 1.313 85 I HN -0.219 nan 8.210 nan 0.000 0.431 86 A N 8.139 130.903 122.820 -0.093 0.000 2.267 86 A HA 0.725 5.044 4.320 -0.001 0.000 0.315 86 A C -0.897 176.670 177.584 -0.029 0.000 1.297 86 A CA -0.382 51.615 52.037 -0.066 0.000 0.865 86 A CB 0.355 19.311 19.000 -0.073 0.000 1.165 86 A HN 0.580 nan 8.150 nan 0.000 0.513 87 I N 2.857 123.401 120.570 -0.043 0.000 2.388 87 I HA 0.576 4.746 4.170 -0.001 0.000 0.281 87 I C 0.310 176.403 176.117 -0.041 0.000 1.046 87 I CA 0.185 61.453 61.300 -0.053 0.000 1.187 87 I CB 0.948 38.887 38.000 -0.102 0.000 1.351 87 I HN 0.763 nan 8.210 nan 0.000 0.472 88 A N 7.512 130.350 122.820 0.029 0.000 2.566 88 A HA 0.660 4.979 4.320 -0.001 0.000 0.290 88 A C -2.801 174.820 177.584 0.062 0.000 1.071 88 A CA -0.972 51.066 52.037 0.002 0.000 0.658 88 A CB 1.317 20.290 19.000 -0.045 0.000 1.285 88 A HN 0.310 nan 8.150 nan 0.000 0.427 89 P HA 0.257 nan 4.420 nan 0.000 0.235 89 P C -0.691 176.230 177.300 -0.632 0.000 1.765 89 P CA 0.175 62.748 63.100 -0.879 0.000 1.034 89 P CB -0.422 30.196 31.700 -1.803 0.000 1.984 90 L N 2.246 123.440 121.223 -0.048 0.000 2.261 90 L HA 0.291 4.631 4.340 -0.001 0.000 0.289 90 L C 0.111 177.074 176.870 0.155 0.000 1.059 90 L CA 0.140 55.070 54.840 0.149 0.000 0.816 90 L CB 0.497 42.760 42.059 0.339 0.000 1.191 90 L HN -0.032 nan 8.230 nan 0.000 0.431 91 T N 6.584 121.174 114.554 0.058 0.000 2.867 91 T HA 0.249 4.598 4.350 -0.001 0.000 0.297 91 T C 0.583 175.132 174.700 -0.251 0.000 0.989 91 T CA 0.138 62.231 62.100 -0.013 0.000 1.159 91 T CB -0.198 68.635 68.868 -0.059 0.000 0.928 91 T HN 0.410 nan 8.240 nan 0.000 0.538 92 I N 4.791 125.035 120.570 -0.543 0.000 2.505 92 I HA 0.191 4.361 4.170 -0.001 0.000 0.287 92 I C 1.098 176.952 176.117 -0.439 0.000 1.104 92 I CA -0.073 60.641 61.300 -0.975 0.000 1.387 92 I CB -0.092 37.377 38.000 -0.887 0.000 1.404 92 I HN 0.695 nan 8.210 nan 0.000 0.528 93 T N 2.618 117.020 114.554 -0.253 0.000 2.896 93 T HA 0.323 4.672 4.350 -0.001 0.000 0.297 93 T C 0.502 175.212 174.700 0.016 0.000 1.108 93 T CA -0.906 61.149 62.100 -0.074 0.000 1.004 93 T CB 1.980 70.849 68.868 0.001 0.000 1.159 93 T HN 0.367 nan 8.240 nan 0.000 0.499 94 L N 2.626 123.860 121.223 0.019 0.000 1.990 94 L HA -0.079 4.261 4.340 -0.001 0.000 0.213 94 L C 2.663 179.591 176.870 0.097 0.000 1.072 94 L CA 2.725 57.593 54.840 0.046 0.000 0.755 94 L CB -0.957 41.120 42.059 0.029 0.000 0.889 94 L HN 0.802 nan 8.230 nan 0.000 0.432 95 V N -2.546 117.449 119.914 0.136 0.000 2.490 95 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 95 V C 2.557 178.809 176.094 0.262 0.000 1.061 95 V CA 1.847 64.287 62.300 0.232 0.000 1.064 95 V CB -1.002 30.993 31.823 0.286 0.000 0.670 95 V HN 0.489 nan 8.190 nan 0.000 0.461 96 R N 0.347 120.962 120.500 0.192 0.000 2.073 96 R HA -0.058 4.282 4.340 -0.001 0.000 0.229 96 R C 2.407 178.721 176.300 0.022 0.000 1.120 96 R CA 1.468 57.584 56.100 0.027 0.000 0.967 96 R CB -0.360 30.077 30.300 0.229 0.000 0.862 96 R HN 0.590 nan 8.270 nan 0.000 0.436 97 E N 1.395 121.707 120.200 0.188 0.000 2.204 97 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 97 E C 1.259 177.879 176.600 0.033 0.000 0.990 97 E CA 1.308 57.807 56.400 0.165 0.000 0.821 97 E CB 0.097 29.902 29.700 0.175 0.000 0.750 97 E HN 0.316 nan 8.360 nan 0.000 0.477 98 E N -0.830 119.386 120.200 0.028 0.000 2.274 98 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 98 E C 1.747 178.319 176.600 -0.046 0.000 0.996 98 E CA 1.177 57.586 56.400 0.015 0.000 0.840 98 E CB 0.328 30.070 29.700 0.070 0.000 0.772 98 E HN 0.390 nan 8.360 nan 0.000 0.491 99 V N -1.716 118.103 119.914 -0.157 0.000 3.572 99 V HA 0.258 4.377 4.120 -0.001 0.000 0.260 99 V C 0.760 176.642 176.094 -0.353 0.000 1.324 99 V CA -0.275 61.853 62.300 -0.286 0.000 1.068 99 V CB -0.171 31.332 31.823 -0.534 0.000 0.837 99 V HN 0.096 nan 8.190 nan 0.000 0.450 100 I N -2.400 117.955 120.570 -0.358 0.000 3.145 100 I HA 0.749 4.919 4.170 -0.001 0.000 0.313 100 I C -1.457 174.474 176.117 -0.311 0.000 1.122 100 I CA -0.853 60.220 61.300 -0.378 0.000 0.987 100 I CB 2.038 39.723 38.000 -0.524 0.000 1.236 100 I HN -0.206 nan 8.210 nan 0.000 0.453 101 D N 2.106 122.326 120.400 -0.300 0.000 2.177 101 D HA 0.504 5.144 4.640 -0.001 0.000 0.247 101 D C -1.250 174.885 176.300 -0.275 0.000 1.063 101 D CA 0.261 54.147 54.000 -0.192 0.000 0.867 101 D CB 1.666 42.396 40.800 -0.116 0.000 1.168 101 D HN 0.267 nan 8.370 nan 0.000 0.445 102 F N 0.778 120.707 119.950 -0.035 0.000 2.480 102 F HA 0.229 4.755 4.527 -0.001 0.000 0.329 102 F C 1.191 176.996 175.800 0.008 0.000 1.091 102 F CA -0.800 57.195 58.000 -0.008 0.000 0.972 102 F CB 1.380 40.374 39.000 -0.009 0.000 1.150 102 F HN 0.141 nan 8.300 nan 0.000 0.467 103 S N 2.779 118.634 115.700 0.258 0.000 2.596 103 S HA 0.308 4.778 4.470 -0.001 0.000 0.260 103 S C -0.031 174.670 174.600 0.168 0.000 1.336 103 S CA -1.007 57.301 58.200 0.179 0.000 0.993 103 S CB 0.497 63.804 63.200 0.179 0.000 0.923 103 S HN 0.386 nan 8.310 nan 0.000 0.567 104 K N 1.856 122.321 120.400 0.108 0.000 2.414 104 K HA 0.250 4.570 4.320 -0.001 0.000 0.272 104 K C -2.381 174.267 176.600 0.080 0.000 0.993 104 K CA -1.885 54.441 56.287 0.065 0.000 0.964 104 K CB -0.512 32.014 32.500 0.043 0.000 0.925 104 K HN 0.533 nan 8.250 nan 0.000 0.487 105 P HA -0.067 nan 4.420 nan 0.000 0.262 105 P C 0.304 177.621 177.300 0.027 0.000 1.182 105 P CA 0.230 63.290 63.100 -0.067 0.000 0.761 105 P CB 0.011 31.610 31.700 -0.168 0.000 0.795 106 F N 1.545 121.548 119.950 0.088 0.000 2.789 106 F HA 0.434 4.961 4.527 0.000 0.000 0.300 106 F C 0.588 176.468 175.800 0.133 0.000 1.132 106 F CA -0.234 57.842 58.000 0.127 0.000 1.404 106 F CB 0.122 39.236 39.000 0.191 0.000 1.114 106 F HN 0.111 nan 8.300 nan 0.000 0.584 107 M N 0.579 119.956 119.600 -0.372 0.000 2.322 107 M HA 0.445 4.924 4.480 -0.001 0.000 0.285 107 M C -1.525 174.533 176.300 -0.403 0.000 1.119 107 M CA -0.303 54.819 55.300 -0.296 0.000 0.953 107 M CB 2.061 34.495 32.600 -0.277 0.000 1.701 107 M HN -0.116 nan 8.290 nan 0.000 0.479 108 S N 5.354 120.874 115.700 -0.300 0.000 2.475 108 S HA 0.876 5.346 4.470 -0.001 0.000 0.298 108 S C -1.037 173.363 174.600 -0.333 0.000 1.119 108 S CA -0.793 57.219 58.200 -0.314 0.000 1.085 108 S CB 1.344 64.421 63.200 -0.206 0.000 1.028 108 S HN 0.576 nan 8.310 nan 0.000 0.489 109 L N 0.073 121.067 121.223 -0.382 0.000 2.828 109 L HA 1.067 5.406 4.340 -0.001 0.000 0.264 109 L C -0.224 176.462 176.870 -0.306 0.000 1.106 109 L CA -0.773 53.865 54.840 -0.337 0.000 0.955 109 L CB 0.803 42.618 42.059 -0.408 0.000 1.558 109 L HN 0.773 nan 8.230 nan 0.000 0.386 110 G N -0.551 108.092 108.800 -0.262 0.000 2.606 110 G HA2 0.588 4.548 3.960 -0.001 0.000 0.300 110 G HA3 0.588 4.548 3.960 -0.001 0.000 0.300 110 G C -1.585 173.159 174.900 -0.261 0.000 1.360 110 G CA -0.813 44.117 45.100 -0.283 0.000 0.783 110 G HN 0.618 nan 8.290 nan 0.000 0.484 111 I N 1.870 122.234 120.570 -0.344 0.000 2.416 111 I HA 0.399 4.568 4.170 -0.001 0.000 0.288 111 I C 0.793 176.788 176.117 -0.204 0.000 1.051 111 I CA 0.002 61.124 61.300 -0.297 0.000 1.375 111 I CB 1.269 38.995 38.000 -0.456 0.000 1.407 111 I HN 0.584 nan 8.210 nan 0.000 0.516 112 S N 6.417 122.045 115.700 -0.119 0.000 2.740 112 S HA 0.730 5.200 4.470 -0.001 0.000 0.300 112 S C -0.678 173.898 174.600 -0.040 0.000 1.147 112 S CA -0.945 57.216 58.200 -0.065 0.000 0.871 112 S CB 1.761 64.938 63.200 -0.038 0.000 1.173 112 S HN 0.397 nan 8.310 nan 0.000 0.510 113 I N 1.371 121.933 120.570 -0.014 0.000 2.354 113 I HA 0.390 4.560 4.170 -0.001 0.000 0.292 113 I C -0.298 175.830 176.117 0.018 0.000 0.989 113 I CA -0.476 60.819 61.300 -0.009 0.000 1.188 113 I CB 1.688 39.681 38.000 -0.012 0.000 1.342 113 I HN 0.610 nan 8.210 nan 0.000 0.457 114 M N 8.451 128.076 119.600 0.042 0.000 2.149 114 M HA 0.588 5.068 4.480 -0.001 0.000 0.342 114 M C -1.031 175.322 176.300 0.088 0.000 1.068 114 M CA -0.547 54.810 55.300 0.096 0.000 0.991 114 M CB 1.027 33.737 32.600 0.184 0.000 1.596 114 M HN 0.592 nan 8.290 nan 0.000 0.439 115 I N 1.243 121.855 120.570 0.071 0.000 2.740 115 I HA 0.576 4.745 4.170 -0.001 0.000 0.303 115 I C -0.834 175.327 176.117 0.073 0.000 1.044 115 I CA -1.068 60.268 61.300 0.060 0.000 1.064 115 I CB 1.811 39.831 38.000 0.032 0.000 1.249 115 I HN 0.646 nan 8.210 nan 0.000 0.433 116 K N 3.655 124.100 120.400 0.075 0.000 2.350 116 K HA 0.225 4.544 4.320 -0.001 0.000 0.279 116 K C -0.385 176.245 176.600 0.050 0.000 1.027 116 K CA -0.423 55.904 56.287 0.067 0.000 0.969 116 K CB 0.696 33.239 32.500 0.072 0.000 0.954 116 K HN 0.594 nan 8.250 nan 0.000 0.474 117 K N 2.188 122.614 120.400 0.044 0.000 2.472 117 K HA -0.027 4.293 4.320 -0.001 0.000 0.280 117 K C 0.727 177.346 176.600 0.031 0.000 1.028 117 K CA 0.990 57.298 56.287 0.036 0.000 1.045 117 K CB 0.546 33.066 32.500 0.033 0.000 0.902 117 K HN 1.012 nan 8.250 nan 0.000 0.478 118 G N 2.371 111.187 108.800 0.027 0.000 2.352 118 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.204 118 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.204 118 G C 0.188 175.101 174.900 0.022 0.000 1.004 118 G CA -0.465 44.649 45.100 0.023 0.000 0.648 118 G HN 0.541 nan 8.290 nan 0.000 0.491 119 T N 4.574 119.143 114.554 0.025 0.000 2.867 119 T HA 0.436 4.786 4.350 -0.001 0.000 0.297 119 T C -1.682 173.025 174.700 0.012 0.000 0.989 119 T CA 0.361 62.474 62.100 0.022 0.000 1.159 119 T CB 1.534 70.418 68.868 0.026 0.000 0.928 119 T HN 0.242 nan 8.240 nan 0.000 0.538 120 P HA 0.267 nan 4.420 nan 0.000 0.225 120 P C -0.830 176.464 177.300 -0.009 0.000 1.768 120 P CA -0.055 63.046 63.100 0.000 0.000 0.943 120 P CB -0.261 31.439 31.700 0.001 0.000 1.936 121 I N 1.120 121.684 120.570 -0.011 0.000 2.533 121 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 121 I C 0.913 177.020 176.117 -0.017 0.000 1.056 121 I CA -0.565 60.720 61.300 -0.025 0.000 1.057 121 I CB 2.417 40.393 38.000 -0.041 0.000 1.240 121 I HN 0.052 nan 8.210 nan 0.000 0.423 122 E N 2.853 123.041 120.200 -0.020 0.000 2.572 122 E HA 0.140 4.490 4.350 -0.001 0.000 0.220 122 E C 0.024 176.618 176.600 -0.009 0.000 0.945 122 E CA 0.068 56.462 56.400 -0.010 0.000 1.070 122 E CB 1.212 30.908 29.700 -0.006 0.000 1.090 122 E HN 0.702 nan 8.360 nan 0.000 0.506 123 S N -1.237 114.452 115.700 -0.019 0.000 2.643 123 S HA 0.579 5.048 4.470 -0.001 0.000 0.270 123 S C 0.569 175.158 174.600 -0.019 0.000 1.166 123 S CA -0.306 57.890 58.200 -0.006 0.000 0.815 123 S CB 1.228 64.429 63.200 0.002 0.000 1.139 123 S HN -0.038 nan 8.310 nan 0.000 0.472 124 A N 0.342 123.183 122.820 0.036 0.000 1.968 124 A HA 0.065 4.385 4.320 -0.001 0.000 0.217 124 A C 1.910 179.500 177.584 0.010 0.000 1.169 124 A CA 1.627 53.703 52.037 0.064 0.000 0.638 124 A CB -1.050 18.136 19.000 0.309 0.000 0.812 124 A HN 0.919 nan 8.150 nan 0.000 0.446 125 E N 0.016 120.218 120.200 0.003 0.000 2.051 125 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 125 E C 1.233 177.801 176.600 -0.053 0.000 0.991 125 E CA 1.308 57.689 56.400 -0.032 0.000 0.799 125 E CB -0.104 29.575 29.700 -0.035 0.000 0.748 125 E HN 0.528 nan 8.360 nan 0.000 0.449 126 D N 0.508 120.874 120.400 -0.057 0.000 2.104 126 D HA -0.187 4.453 4.640 -0.001 0.000 0.194 126 D C 2.029 178.263 176.300 -0.111 0.000 0.994 126 D CA 0.700 54.660 54.000 -0.067 0.000 0.830 126 D CB -0.274 40.492 40.800 -0.057 0.000 0.959 126 D HN 0.156 nan 8.370 nan 0.000 0.452 127 L N 1.258 122.369 121.223 -0.187 0.000 2.013 127 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 127 L C 2.565 179.243 176.870 -0.319 0.000 1.073 127 L CA 1.870 56.482 54.840 -0.380 0.000 0.753 127 L CB -1.006 40.653 42.059 -0.666 0.000 0.890 127 L HN 0.072 nan 8.230 nan 0.000 0.432 128 S N -1.723 113.862 115.700 -0.192 0.000 2.447 128 S HA -0.176 4.293 4.470 -0.001 0.000 0.233 128 S C 1.856 176.443 174.600 -0.021 0.000 1.006 128 S CA 0.832 59.008 58.200 -0.040 0.000 0.957 128 S CB -0.462 62.751 63.200 0.020 0.000 0.773 128 S HN 0.459 nan 8.310 nan 0.000 0.507 129 K N 0.840 121.213 120.400 -0.044 0.000 2.459 129 K HA 0.088 4.408 4.320 -0.001 0.000 0.193 129 K C 0.436 177.017 176.600 -0.032 0.000 1.030 129 K CA 0.311 56.580 56.287 -0.030 0.000 1.026 129 K CB 0.087 32.568 32.500 -0.031 0.000 0.809 129 K HN 0.739 nan 8.250 nan 0.000 0.504 130 Q N -1.651 118.122 119.800 -0.045 0.000 2.495 130 Q HA 0.258 4.597 4.340 -0.001 0.000 0.287 130 Q C -0.008 175.947 176.000 -0.075 0.000 1.078 130 Q CA -0.871 54.905 55.803 -0.045 0.000 0.793 130 Q CB 1.364 30.080 28.738 -0.037 0.000 1.459 130 Q HN -0.041 nan 8.270 nan 0.000 0.422 131 T N -3.790 110.722 114.554 -0.071 0.000 3.111 131 T HA 0.215 4.565 4.350 -0.001 0.000 0.284 131 T C 0.758 175.433 174.700 -0.042 0.000 0.983 131 T CA 0.238 62.272 62.100 -0.110 0.000 0.900 131 T CB 0.244 69.074 68.868 -0.063 0.000 1.132 131 T HN 0.575 nan 8.240 nan 0.000 0.531 132 E N 1.757 121.947 120.200 -0.016 0.000 2.028 132 E HA 0.166 4.516 4.350 -0.001 0.000 0.190 132 E C 0.137 176.756 176.600 0.031 0.000 0.984 132 E CA 0.710 57.115 56.400 0.009 0.000 0.800 132 E CB -0.086 29.619 29.700 0.008 0.000 0.758 132 E HN 0.615 nan 8.360 nan 0.000 0.448 133 I N 1.530 122.121 120.570 0.036 0.000 2.304 133 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 133 I C -0.030 176.161 176.117 0.123 0.000 1.018 133 I CA -0.834 60.510 61.300 0.073 0.000 1.260 133 I CB 1.369 39.401 38.000 0.053 0.000 1.390 133 I HN 0.098 nan 8.210 nan 0.000 0.475 134 A N 7.116 130.032 122.820 0.159 0.000 2.425 134 A HA 0.504 4.824 4.320 -0.001 0.000 0.242 134 A C -0.827 176.864 177.584 0.178 0.000 1.077 134 A CA 0.214 52.377 52.037 0.208 0.000 0.781 134 A CB 0.171 19.345 19.000 0.290 0.000 1.020 134 A HN 0.718 nan 8.150 nan 0.000 0.494 135 Y N -1.685 118.659 120.300 0.074 0.000 2.482 135 Y HA 0.701 5.251 4.550 -0.001 0.000 0.334 135 Y C -0.080 175.803 175.900 -0.028 0.000 1.091 135 Y CA -0.492 57.500 58.100 -0.181 0.000 1.027 135 Y CB 0.701 39.072 38.460 -0.147 0.000 1.306 135 Y HN 1.053 nan 8.280 nan 0.000 0.446 136 G N 0.513 109.329 108.800 0.027 0.000 2.788 136 G HA2 0.675 4.635 3.960 -0.001 0.000 0.293 136 G HA3 0.675 4.635 3.960 -0.001 0.000 0.293 136 G C -1.229 173.867 174.900 0.327 0.000 1.392 136 G CA -0.475 44.677 45.100 0.087 0.000 0.810 136 G HN 1.130 nan 8.290 nan 0.000 0.508 137 T N -2.528 112.298 114.554 0.454 0.000 2.773 137 T HA 0.671 5.021 4.350 -0.001 0.000 0.278 137 T C -0.385 174.720 174.700 0.675 0.000 1.011 137 T CA -0.666 61.742 62.100 0.515 0.000 1.014 137 T CB 1.418 70.560 68.868 0.456 0.000 1.293 137 T HN 0.742 nan 8.240 nan 0.000 0.554 138 L N 1.452 122.993 121.223 0.531 0.000 2.483 138 L HA 0.265 4.604 4.340 -0.001 0.000 0.276 138 L C 1.256 178.321 176.870 0.325 0.000 1.213 138 L CA 0.465 55.562 54.840 0.428 0.000 0.843 138 L CB 0.238 42.484 42.059 0.312 0.000 1.107 138 L HN 0.891 nan 8.230 nan 0.000 0.487 139 D N 0.250 120.794 120.400 0.240 0.000 2.371 139 D HA 0.004 4.644 4.640 -0.001 0.000 0.221 139 D C -0.081 176.222 176.300 0.006 0.000 0.986 139 D CA 0.979 55.032 54.000 0.087 0.000 0.899 139 D CB 0.241 41.101 40.800 0.101 0.000 0.902 139 D HN 0.606 nan 8.370 nan 0.000 0.530 140 S N -2.727 113.012 115.700 0.066 0.000 2.625 140 S HA 0.763 5.233 4.470 -0.001 0.000 0.271 140 S C 0.224 174.862 174.600 0.064 0.000 1.161 140 S CA -0.335 57.890 58.200 0.042 0.000 0.820 140 S CB 1.813 65.041 63.200 0.046 0.000 1.137 140 S HN 0.390 nan 8.310 nan 0.000 0.470 141 G N 0.845 109.669 108.800 0.040 0.000 2.582 141 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.222 141 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.222 141 G C 0.626 175.536 174.900 0.016 0.000 1.311 141 G CA 0.323 45.442 45.100 0.032 0.000 0.915 141 G HN 1.676 nan 8.290 nan 0.000 0.528 142 S N -1.175 114.521 115.700 -0.006 0.000 2.383 142 S HA -0.080 4.390 4.470 -0.001 0.000 0.227 142 S C 2.511 177.104 174.600 -0.011 0.000 1.026 142 S CA 2.718 60.901 58.200 -0.028 0.000 0.981 142 S CB -0.553 62.605 63.200 -0.071 0.000 0.818 142 S HN 0.986 nan 8.310 nan 0.000 0.472 143 T N 1.453 116.018 114.554 0.019 0.000 2.737 143 T HA -0.037 4.313 4.350 -0.001 0.000 0.265 143 T C 1.869 176.716 174.700 0.245 0.000 1.038 143 T CA 1.280 63.427 62.100 0.079 0.000 1.144 143 T CB -0.242 68.688 68.868 0.103 0.000 0.866 143 T HN 0.400 nan 8.240 nan 0.000 0.434 144 K N 0.721 121.250 120.400 0.215 0.000 2.057 144 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 144 K C 2.409 178.993 176.600 -0.026 0.000 1.049 144 K CA 1.025 57.434 56.287 0.202 0.000 0.931 144 K CB 0.030 32.591 32.500 0.101 0.000 0.714 144 K HN 0.140 nan 8.250 nan 0.000 0.440 145 E N 0.172 120.340 120.200 -0.054 0.000 2.051 145 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 145 E C 1.768 178.261 176.600 -0.179 0.000 0.991 145 E CA 1.050 57.366 56.400 -0.140 0.000 0.799 145 E CB -0.290 29.364 29.700 -0.076 0.000 0.748 145 E HN 0.312 nan 8.360 nan 0.000 0.449 146 F N 0.537 120.328 119.950 -0.265 0.000 2.091 146 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 146 F C 2.100 177.643 175.800 -0.429 0.000 1.103 146 F CA 1.593 59.364 58.000 -0.381 0.000 1.228 146 F CB -0.569 38.114 39.000 -0.529 0.000 0.984 146 F HN -0.052 nan 8.300 nan 0.000 0.477 147 F N 0.063 119.867 119.950 -0.244 0.000 2.186 147 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 147 F C 2.713 178.037 175.800 -0.793 0.000 1.090 147 F CA 1.365 59.179 58.000 -0.311 0.000 1.307 147 F CB -0.584 38.478 39.000 0.102 0.000 1.019 147 F HN -0.151 nan 8.300 nan 0.000 0.489 148 R N 0.410 120.286 120.500 -1.040 0.000 2.081 148 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 148 R C 2.194 178.109 176.300 -0.642 0.000 1.131 148 R CA 1.160 56.396 56.100 -1.440 0.000 0.960 148 R CB 0.006 29.723 30.300 -0.972 0.000 0.856 148 R HN 0.112 nan 8.270 nan 0.000 0.436 149 R N -0.036 120.193 120.500 -0.452 0.000 2.210 149 R HA 0.081 4.421 4.340 -0.001 0.000 0.203 149 R C 0.912 177.054 176.300 -0.264 0.000 1.010 149 R CA 0.128 56.057 56.100 -0.286 0.000 1.008 149 R CB -0.325 29.831 30.300 -0.240 0.000 0.923 149 R HN 0.009 nan 8.270 nan 0.000 0.469 150 S N 1.666 117.140 115.700 -0.377 0.000 2.546 150 S HA -0.017 4.453 4.470 -0.001 0.000 0.290 150 S C 1.025 175.563 174.600 -0.105 0.000 1.290 150 S CA 0.094 58.095 58.200 -0.331 0.000 1.069 150 S CB 0.488 63.429 63.200 -0.431 0.000 0.846 150 S HN 0.055 nan 8.310 nan 0.000 0.495 151 K N 3.473 123.830 120.400 -0.072 0.000 2.374 151 K HA 0.195 4.515 4.320 -0.001 0.000 0.196 151 K C 0.087 176.690 176.600 0.005 0.000 1.023 151 K CA 0.001 56.279 56.287 -0.016 0.000 1.103 151 K CB 0.093 32.580 32.500 -0.020 0.000 0.848 151 K HN 0.539 nan 8.250 nan 0.000 0.528 152 I N 1.587 122.167 120.570 0.017 0.000 2.471 152 I HA 0.029 4.198 4.170 -0.001 0.000 0.286 152 I C 1.770 177.869 176.117 -0.031 0.000 1.079 152 I CA -0.163 61.130 61.300 -0.011 0.000 1.398 152 I CB 0.628 38.630 38.000 0.003 0.000 1.403 152 I HN -0.010 nan 8.210 nan 0.000 0.530 153 A N 6.875 129.662 122.820 -0.055 0.000 1.884 153 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 153 A C 2.221 179.790 177.584 -0.026 0.000 1.197 153 A CA 2.146 54.167 52.037 -0.027 0.000 0.637 153 A CB -0.684 18.293 19.000 -0.037 0.000 0.827 153 A HN 0.591 nan 8.150 nan 0.000 0.450 154 V N -1.152 118.672 119.914 -0.151 0.000 2.295 154 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 154 V C 2.349 178.479 176.094 0.061 0.000 1.049 154 V CA 2.162 64.377 62.300 -0.141 0.000 1.024 154 V CB -0.973 30.647 31.823 -0.339 0.000 0.648 154 V HN 0.568 nan 8.190 nan 0.000 0.447 155 F N 0.436 120.510 119.950 0.208 0.000 2.325 155 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 155 F C 2.147 178.161 175.800 0.356 0.000 1.090 155 F CA 1.132 59.343 58.000 0.352 0.000 1.392 155 F CB -0.996 38.128 39.000 0.206 0.000 1.053 155 F HN 0.267 nan 8.300 nan 0.000 0.521 156 D N 0.338 120.953 120.400 0.359 0.000 2.144 156 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 156 D C 2.235 178.727 176.300 0.321 0.000 0.978 156 D CA 1.159 55.348 54.000 0.315 0.000 0.833 156 D CB -0.035 40.875 40.800 0.182 0.000 0.961 156 D HN 0.143 nan 8.370 nan 0.000 0.470 157 K N -0.617 119.935 120.400 0.253 0.000 2.155 157 K HA -0.063 4.257 4.320 -0.001 0.000 0.203 157 K C 2.057 178.834 176.600 0.295 0.000 1.052 157 K CA 0.731 57.147 56.287 0.215 0.000 0.948 157 K CB 0.000 32.586 32.500 0.142 0.000 0.728 157 K HN 0.209 nan 8.250 nan 0.000 0.448 158 M N -0.515 119.323 119.600 0.396 0.000 2.175 158 M HA -0.161 4.319 4.480 -0.001 0.000 0.264 158 M C 1.994 178.562 176.300 0.447 0.000 1.063 158 M CA 1.319 56.916 55.300 0.495 0.000 1.119 158 M CB -0.310 32.596 32.600 0.510 0.000 1.377 158 M HN 0.393 nan 8.290 nan 0.000 0.415 159 W N 0.977 122.436 121.300 0.265 0.000 2.409 159 W HA -0.144 4.516 4.660 -0.001 0.000 0.299 159 W C 1.561 178.168 176.519 0.147 0.000 1.203 159 W CA 1.496 58.965 57.345 0.205 0.000 1.298 159 W CB -0.220 29.398 29.460 0.264 0.000 1.127 159 W HN 0.127 nan 8.180 nan 0.000 0.528 160 T N 0.593 115.180 114.554 0.054 0.000 2.759 160 T HA -0.319 4.031 4.350 -0.001 0.000 0.269 160 T C 1.321 175.949 174.700 -0.121 0.000 1.042 160 T CA 2.030 64.072 62.100 -0.096 0.000 1.140 160 T CB -0.846 68.053 68.868 0.052 0.000 0.864 160 T HN 0.399 nan 8.240 nan 0.000 0.455 161 Y N 1.248 121.474 120.300 -0.122 0.000 2.200 161 Y HA 0.018 4.568 4.550 -0.001 0.000 0.290 161 Y C 2.238 177.957 175.900 -0.302 0.000 1.137 161 Y CA 1.143 59.135 58.100 -0.179 0.000 1.163 161 Y CB -0.382 37.992 38.460 -0.144 0.000 0.988 161 Y HN 0.091 nan 8.280 nan 0.000 0.518 162 M N 0.664 119.874 119.600 -0.650 0.000 2.156 162 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 162 M C 2.315 178.229 176.300 -0.643 0.000 1.067 162 M CA 1.990 56.799 55.300 -0.817 0.000 1.131 162 M CB -0.331 32.059 32.600 -0.349 0.000 1.368 162 M HN 0.359 nan 8.290 nan 0.000 0.416 163 R N -0.696 119.406 120.500 -0.664 0.000 2.280 163 R HA 0.019 4.359 4.340 -0.001 0.000 0.207 163 R C 0.906 177.001 176.300 -0.343 0.000 1.043 163 R CA 1.362 57.121 56.100 -0.568 0.000 1.006 163 R CB -0.238 29.387 30.300 -1.125 0.000 0.885 163 R HN 0.119 nan 8.270 nan 0.000 0.467 164 S N 0.113 115.586 115.700 -0.378 0.000 2.603 164 S HA 0.334 4.803 4.470 -0.001 0.000 0.232 164 S C 0.343 174.766 174.600 -0.294 0.000 1.016 164 S CA -0.131 57.909 58.200 -0.267 0.000 0.976 164 S CB 1.099 64.178 63.200 -0.201 0.000 0.921 164 S HN 0.499 nan 8.310 nan 0.000 0.516 165 A N 2.134 124.669 122.820 -0.476 0.000 2.531 165 A HA 0.327 4.646 4.320 -0.001 0.000 0.236 165 A C 0.298 177.724 177.584 -0.264 0.000 1.062 165 A CA 0.510 52.248 52.037 -0.498 0.000 0.760 165 A CB 0.196 18.686 19.000 -0.851 0.000 0.995 165 A HN 0.166 nan 8.150 nan 0.000 0.501 166 E N 2.186 122.287 120.200 -0.165 0.000 2.244 166 E HA 0.409 4.758 4.350 -0.001 0.000 0.260 166 E C -2.107 174.456 176.600 -0.062 0.000 0.884 166 E CA -1.264 55.078 56.400 -0.098 0.000 0.777 166 E CB 1.483 31.142 29.700 -0.069 0.000 1.197 166 E HN 0.749 nan 8.360 nan 0.000 0.416 167 P HA 0.139 nan 4.420 nan 0.000 0.275 167 P C 0.041 177.273 177.300 -0.113 0.000 1.266 167 P CA -0.494 62.562 63.100 -0.073 0.000 0.793 167 P CB 0.599 32.264 31.700 -0.059 0.000 1.074 168 S N -0.666 114.974 115.700 -0.100 0.000 2.558 168 S HA 0.064 4.534 4.470 -0.001 0.000 0.288 168 S C 1.034 175.530 174.600 -0.172 0.000 1.318 168 S CA -0.265 57.863 58.200 -0.121 0.000 1.056 168 S CB -0.146 63.043 63.200 -0.018 0.000 0.853 168 S HN 0.343 nan 8.310 nan 0.000 0.505 169 V N 2.918 122.629 119.914 -0.338 0.000 3.578 169 V HA 0.466 4.586 4.120 -0.001 0.000 0.290 169 V C 0.086 176.047 176.094 -0.223 0.000 1.376 169 V CA -0.236 61.895 62.300 -0.282 0.000 1.083 169 V CB -1.111 30.476 31.823 -0.394 0.000 0.911 169 V HN 0.658 nan 8.190 nan 0.000 0.433 170 F N 1.805 121.801 119.950 0.077 0.000 2.385 170 F HA 0.690 5.217 4.527 -0.001 0.000 0.336 170 F C 0.291 176.141 175.800 0.083 0.000 1.100 170 F CA -0.818 57.259 58.000 0.128 0.000 1.116 170 F CB 1.750 40.817 39.000 0.111 0.000 1.166 170 F HN 0.041 nan 8.300 nan 0.000 0.511 171 V N 0.831 120.930 119.914 0.308 0.000 2.919 171 V HA 0.567 4.687 4.120 -0.001 0.000 0.316 171 V C 0.365 176.556 176.094 0.162 0.000 1.077 171 V CA -1.036 61.351 62.300 0.144 0.000 0.977 171 V CB 2.103 33.935 31.823 0.015 0.000 1.039 171 V HN 0.843 nan 8.190 nan 0.000 0.441 172 R N 0.839 121.398 120.500 0.098 0.000 2.189 172 R HA 0.216 4.556 4.340 -0.001 0.000 0.203 172 R C 0.623 176.985 176.300 0.103 0.000 1.012 172 R CA 1.109 57.266 56.100 0.096 0.000 1.015 172 R CB 0.292 30.630 30.300 0.064 0.000 0.938 172 R HN 0.975 nan 8.270 nan 0.000 0.472 173 T N -4.360 110.248 114.554 0.090 0.000 2.883 173 T HA 0.226 4.576 4.350 -0.001 0.000 0.296 173 T C 0.850 175.617 174.700 0.111 0.000 1.117 173 T CA -0.808 61.355 62.100 0.104 0.000 1.006 173 T CB 2.091 71.003 68.868 0.073 0.000 1.191 173 T HN -0.207 nan 8.240 nan 0.000 0.508 174 T N 1.310 115.961 114.554 0.163 0.000 2.746 174 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 174 T C 2.423 177.181 174.700 0.098 0.000 1.039 174 T CA 1.666 63.890 62.100 0.205 0.000 1.142 174 T CB -0.873 68.143 68.868 0.247 0.000 0.866 174 T HN 0.864 nan 8.240 nan 0.000 0.444 175 A N 1.367 124.234 122.820 0.079 0.000 1.948 175 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 175 A C 2.212 179.789 177.584 -0.012 0.000 1.177 175 A CA 2.140 54.203 52.037 0.043 0.000 0.636 175 A CB -0.665 18.362 19.000 0.044 0.000 0.815 175 A HN 0.649 nan 8.150 nan 0.000 0.449 176 E N -0.758 119.421 120.200 -0.035 0.000 2.072 176 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 176 E C 2.101 178.587 176.600 -0.190 0.000 0.985 176 E CA 0.954 57.304 56.400 -0.084 0.000 0.801 176 E CB -0.432 29.232 29.700 -0.059 0.000 0.750 176 E HN 0.505 nan 8.360 nan 0.000 0.452 177 G N 0.535 109.132 108.800 -0.339 0.000 2.421 177 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 177 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 177 G C 1.656 176.296 174.900 -0.434 0.000 1.171 177 G CA 0.961 45.578 45.100 -0.805 0.000 0.775 177 G HN 0.234 nan 8.290 nan 0.000 0.543 178 V N 1.554 121.358 119.914 -0.183 0.000 2.343 178 V HA -0.128 3.992 4.120 -0.001 0.000 0.247 178 V C 3.326 179.430 176.094 0.017 0.000 1.051 178 V CA 2.038 64.353 62.300 0.026 0.000 1.036 178 V CB -0.810 31.066 31.823 0.088 0.000 0.654 178 V HN 0.478 nan 8.190 nan 0.000 0.451 179 A N -0.222 122.583 122.820 -0.024 0.000 1.933 179 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 179 A C 2.394 179.958 177.584 -0.034 0.000 1.175 179 A CA 1.965 53.989 52.037 -0.021 0.000 0.628 179 A CB -0.538 18.443 19.000 -0.032 0.000 0.814 179 A HN 0.486 nan 8.150 nan 0.000 0.444 180 R N -0.469 119.978 120.500 -0.088 0.000 2.092 180 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 180 R C 1.904 178.222 176.300 0.031 0.000 1.119 180 R CA 1.524 57.535 56.100 -0.148 0.000 0.970 180 R CB -0.336 29.698 30.300 -0.443 0.000 0.864 180 R HN 0.310 nan 8.270 nan 0.000 0.440 181 V N 0.863 120.889 119.914 0.188 0.000 2.295 181 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 181 V C 2.288 178.464 176.094 0.135 0.000 1.049 181 V CA 1.991 64.444 62.300 0.256 0.000 1.024 181 V CB -0.464 31.504 31.823 0.241 0.000 0.648 181 V HN 0.369 nan 8.190 nan 0.000 0.447 182 R N -0.228 120.323 120.500 0.085 0.000 2.148 182 R HA -0.046 4.294 4.340 -0.001 0.000 0.227 182 R C 2.043 178.367 176.300 0.041 0.000 1.103 182 R CA 0.746 56.880 56.100 0.057 0.000 0.983 182 R CB -0.075 30.249 30.300 0.041 0.000 0.874 182 R HN 0.356 nan 8.270 nan 0.000 0.451 183 K N -0.608 119.809 120.400 0.029 0.000 2.354 183 K HA 0.183 4.503 4.320 -0.001 0.000 0.194 183 K C 1.132 177.743 176.600 0.018 0.000 1.038 183 K CA 0.373 56.667 56.287 0.013 0.000 1.052 183 K CB 0.999 33.493 32.500 -0.010 0.000 0.861 183 K HN -0.059 nan 8.250 nan 0.000 0.535 184 S N 0.995 116.719 115.700 0.040 0.000 2.575 184 S HA 0.071 4.540 4.470 -0.001 0.000 0.215 184 S C -0.167 174.472 174.600 0.065 0.000 0.966 184 S CA -0.077 58.155 58.200 0.053 0.000 0.911 184 S CB -0.057 63.201 63.200 0.097 0.000 0.780 184 S HN 0.229 nan 8.310 nan 0.000 0.514 185 K N 0.803 121.237 120.400 0.057 0.000 3.419 185 K HA -0.188 4.131 4.320 -0.001 0.000 0.272 185 K C 0.757 177.390 176.600 0.056 0.000 0.973 185 K CA 0.209 56.525 56.287 0.049 0.000 0.749 185 K CB -2.268 30.253 32.500 0.035 0.000 1.403 185 K HN 0.537 nan 8.250 nan 0.000 0.456 186 G N -0.079 108.763 108.800 0.070 0.000 2.155 186 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.257 186 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.257 186 G C 0.614 175.561 174.900 0.078 0.000 0.983 186 G CA 0.680 45.820 45.100 0.067 0.000 0.676 186 G HN 0.331 nan 8.290 nan 0.000 0.528 187 K N -1.082 119.381 120.400 0.106 0.000 2.358 187 K HA 0.269 4.589 4.320 -0.001 0.000 0.200 187 K C -0.210 176.513 176.600 0.204 0.000 1.030 187 K CA -0.182 56.177 56.287 0.121 0.000 1.097 187 K CB 0.732 33.291 32.500 0.099 0.000 0.862 187 K HN 0.518 nan 8.250 nan 0.000 0.534 188 Y N 0.603 120.944 120.300 0.068 0.000 2.354 188 Y HA 0.483 5.032 4.550 -0.001 0.000 0.330 188 Y C -1.382 174.592 175.900 0.124 0.000 1.011 188 Y CA -1.305 56.851 58.100 0.093 0.000 1.099 188 Y CB 1.508 40.005 38.460 0.063 0.000 1.179 188 Y HN -0.012 nan 8.280 nan 0.000 0.442 189 A N 5.199 127.765 122.820 -0.424 0.000 2.337 189 A HA 0.620 4.940 4.320 -0.001 0.000 0.329 189 A C -2.340 174.982 177.584 -0.436 0.000 1.146 189 A CA -0.542 51.333 52.037 -0.269 0.000 0.800 189 A CB 0.690 19.624 19.000 -0.110 0.000 1.220 189 A HN 0.682 nan 8.150 nan 0.000 0.472 190 Y N 2.259 122.415 120.300 -0.239 0.000 2.341 190 Y HA 0.596 5.145 4.550 -0.001 0.000 0.338 190 Y C -1.101 174.821 175.900 0.037 0.000 0.965 190 Y CA -1.299 56.757 58.100 -0.073 0.000 1.108 190 Y CB 1.248 39.792 38.460 0.139 0.000 1.180 190 Y HN 0.554 nan 8.280 nan 0.000 0.458 191 L N 8.140 129.230 121.223 -0.222 0.000 2.265 191 L HA 0.580 4.920 4.340 -0.001 0.000 0.288 191 L C -0.453 176.137 176.870 -0.468 0.000 1.058 191 L CA -0.259 54.462 54.840 -0.198 0.000 0.809 191 L CB 0.584 42.693 42.059 0.083 0.000 1.179 191 L HN 0.717 nan 8.230 nan 0.000 0.429 192 L N -0.351 120.658 121.223 -0.356 0.000 2.669 192 L HA 0.666 5.005 4.340 -0.001 0.000 0.255 192 L C -1.100 175.696 176.870 -0.122 0.000 1.123 192 L CA -1.235 53.428 54.840 -0.295 0.000 0.941 192 L CB 1.448 43.270 42.059 -0.395 0.000 1.552 192 L HN 0.218 nan 8.230 nan 0.000 0.394 193 E N 0.757 120.927 120.200 -0.050 0.000 2.384 193 E HA 0.083 4.432 4.350 -0.001 0.000 0.266 193 E C 0.986 177.595 176.600 0.015 0.000 1.012 193 E CA 0.438 56.821 56.400 -0.029 0.000 0.901 193 E CB 1.139 30.865 29.700 0.042 0.000 0.967 193 E HN 0.741 nan 8.360 nan 0.000 0.435 194 S N 2.042 117.724 115.700 -0.031 0.000 2.400 194 S HA -0.253 4.217 4.470 -0.001 0.000 0.232 194 S C 1.747 176.402 174.600 0.092 0.000 1.025 194 S CA 1.776 59.979 58.200 0.004 0.000 0.993 194 S CB -0.888 62.279 63.200 -0.055 0.000 0.808 194 S HN 0.683 nan 8.310 nan 0.000 0.478 195 T N -0.181 114.447 114.554 0.123 0.000 2.708 195 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 195 T C 1.731 176.731 174.700 0.500 0.000 1.037 195 T CA 1.446 63.708 62.100 0.270 0.000 1.146 195 T CB -0.571 68.499 68.868 0.337 0.000 0.865 195 T HN 0.337 nan 8.240 nan 0.000 0.435 196 M N 2.276 122.109 119.600 0.389 0.000 2.175 196 M HA 0.097 4.577 4.480 -0.001 0.000 0.264 196 M C 1.960 178.456 176.300 0.327 0.000 1.063 196 M CA 1.265 56.786 55.300 0.369 0.000 1.119 196 M CB -1.098 31.679 32.600 0.294 0.000 1.377 196 M HN 0.201 nan 8.290 nan 0.000 0.415 197 N N 0.860 119.707 118.700 0.244 0.000 2.069 197 N HA -0.219 4.520 4.740 -0.001 0.000 0.191 197 N C 1.480 177.118 175.510 0.213 0.000 1.031 197 N CA 2.035 55.200 53.050 0.192 0.000 0.852 197 N CB -0.326 38.232 38.487 0.119 0.000 1.018 197 N HN 0.739 nan 8.380 nan 0.000 0.423 198 E N -1.657 118.702 120.200 0.265 0.000 2.358 198 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 198 E C 1.674 178.489 176.600 0.358 0.000 1.010 198 E CA 0.532 57.108 56.400 0.292 0.000 0.856 198 E CB -0.529 29.341 29.700 0.284 0.000 0.795 198 E HN 0.513 nan 8.360 nan 0.000 0.504 199 Y N 1.990 122.444 120.300 0.257 0.000 2.184 199 Y HA -0.084 4.466 4.550 -0.001 0.000 0.290 199 Y C 2.099 177.970 175.900 -0.049 0.000 1.129 199 Y CA 1.094 59.148 58.100 -0.077 0.000 1.144 199 Y CB -0.027 38.237 38.460 -0.327 0.000 0.995 199 Y HN -0.062 nan 8.280 nan 0.000 0.513 200 I N 0.821 121.382 120.570 -0.014 0.000 2.361 200 I HA -0.265 3.905 4.170 -0.001 0.000 0.251 200 I C 2.332 178.407 176.117 -0.068 0.000 1.133 200 I CA 1.631 62.883 61.300 -0.080 0.000 1.413 200 I CB -1.333 36.716 38.000 0.082 0.000 1.073 200 I HN 0.408 nan 8.210 nan 0.000 0.424 201 E N 0.612 120.820 120.200 0.012 0.000 2.267 201 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 201 E C 1.471 178.072 176.600 0.002 0.000 0.998 201 E CA 0.877 57.299 56.400 0.036 0.000 0.830 201 E CB 0.243 30.002 29.700 0.098 0.000 0.751 201 E HN 0.436 nan 8.360 nan 0.000 0.491 202 Q N 0.234 119.990 119.800 -0.073 0.000 2.280 202 Q HA 0.104 4.443 4.340 -0.001 0.000 0.201 202 Q C -0.187 175.700 176.000 -0.188 0.000 0.890 202 Q CA 0.168 55.914 55.803 -0.096 0.000 0.947 202 Q CB 0.656 29.332 28.738 -0.102 0.000 1.081 202 Q HN 0.053 nan 8.270 nan 0.000 0.502 203 R N 0.878 121.247 120.500 -0.220 0.000 2.532 203 R HA 0.370 4.710 4.340 -0.001 0.000 0.295 203 R C 0.114 176.357 176.300 -0.093 0.000 0.968 203 R CA -0.552 55.424 56.100 -0.207 0.000 0.916 203 R CB 1.287 31.426 30.300 -0.269 0.000 1.124 203 R HN -0.033 nan 8.270 nan 0.000 0.463 204 K N 2.620 122.980 120.400 -0.065 0.000 2.414 204 K HA 0.067 4.386 4.320 -0.001 0.000 0.272 204 K C -1.431 175.156 176.600 -0.021 0.000 0.993 204 K CA -1.003 55.266 56.287 -0.030 0.000 0.964 204 K CB 0.457 32.946 32.500 -0.019 0.000 0.925 204 K HN 0.301 nan 8.250 nan 0.000 0.487 205 P HA 0.156 nan 4.420 nan 0.000 0.253 205 P C -0.797 176.506 177.300 0.004 0.000 1.459 205 P CA -0.164 62.936 63.100 0.000 0.000 0.908 205 P CB -0.291 31.413 31.700 0.007 0.000 1.470 206 c N 0.887 119.486 118.600 -0.001 0.000 4.350 206 c HA -0.112 4.458 4.570 -0.001 0.000 0.302 206 c C 1.117 175.218 174.090 0.018 0.000 1.390 206 c CA 0.997 57.330 56.329 0.007 0.000 2.016 206 c CB -2.958 39.558 42.510 0.009 0.000 1.271 206 c HN 0.521 nan 8.230 nan 0.000 0.760 207 D N -0.404 120.010 120.400 0.023 0.000 2.398 207 D HA 0.162 4.802 4.640 -0.001 0.000 0.210 207 D C 0.645 176.970 176.300 0.042 0.000 1.094 207 D CA 0.821 54.840 54.000 0.031 0.000 0.839 207 D CB -0.015 40.803 40.800 0.030 0.000 0.963 207 D HN 0.700 nan 8.370 nan 0.000 0.506 208 T N -2.457 112.125 114.554 0.046 0.000 2.952 208 T HA 0.676 5.025 4.350 -0.001 0.000 0.286 208 T C -0.209 174.527 174.700 0.060 0.000 1.024 208 T CA -0.994 61.143 62.100 0.061 0.000 1.029 208 T CB 2.308 71.222 68.868 0.077 0.000 1.094 208 T HN 0.104 nan 8.240 nan 0.000 0.515 209 M N 1.293 120.932 119.600 0.066 0.000 2.433 209 M HA 0.494 4.973 4.480 -0.001 0.000 0.290 209 M C -1.464 174.875 176.300 0.065 0.000 1.173 209 M CA -0.754 54.583 55.300 0.062 0.000 0.905 209 M CB 2.299 34.928 32.600 0.048 0.000 1.692 209 M HN 0.821 nan 8.290 nan 0.000 0.462 210 K N 4.124 124.564 120.400 0.068 0.000 2.248 210 K HA 0.620 4.940 4.320 -0.001 0.000 0.281 210 K C -1.326 175.300 176.600 0.043 0.000 1.054 210 K CA -0.597 55.727 56.287 0.062 0.000 0.903 210 K CB 0.871 33.418 32.500 0.079 0.000 1.077 210 K HN 0.569 nan 8.250 nan 0.000 0.474 211 V N 0.494 120.425 119.914 0.029 0.000 3.001 211 V HA 0.908 5.028 4.120 -0.001 0.000 0.314 211 V C 0.042 176.142 176.094 0.011 0.000 1.099 211 V CA -0.056 62.255 62.300 0.018 0.000 0.989 211 V CB 0.976 32.806 31.823 0.012 0.000 1.040 211 V HN 1.041 nan 8.190 nan 0.000 0.434 212 G N 1.076 109.881 108.800 0.009 0.000 2.787 212 G HA2 0.361 4.321 3.960 -0.001 0.000 0.685 212 G HA3 0.361 4.321 3.960 -0.001 0.000 0.685 212 G C 0.183 175.086 174.900 0.005 0.000 1.437 212 G CA -0.133 44.973 45.100 0.010 0.000 0.872 212 G HN 2.164 nan 8.290 nan 0.000 0.566 213 G N 0.166 108.970 108.800 0.006 0.000 2.572 213 G HA2 0.494 4.453 3.960 -0.001 0.000 0.261 213 G HA3 0.494 4.453 3.960 -0.001 0.000 0.261 213 G C 0.277 175.163 174.900 -0.024 0.000 1.197 213 G CA -0.181 44.914 45.100 -0.008 0.000 0.870 213 G HN 0.875 nan 8.290 nan 0.000 0.548 214 N N -0.136 118.530 118.700 -0.057 0.000 2.458 214 N HA 0.021 4.761 4.740 -0.001 0.000 0.258 214 N C 1.516 176.947 175.510 -0.132 0.000 1.219 214 N CA -0.204 52.778 53.050 -0.112 0.000 0.902 214 N CB 1.338 39.741 38.487 -0.140 0.000 1.076 214 N HN 0.351 nan 8.380 nan 0.000 0.455 215 L N 0.087 121.162 121.223 -0.246 0.000 2.162 215 L HA 0.012 4.352 4.340 -0.001 0.000 0.205 215 L C 0.695 177.273 176.870 -0.485 0.000 1.086 215 L CA 0.799 55.438 54.840 -0.336 0.000 0.778 215 L CB -0.273 41.404 42.059 -0.637 0.000 0.928 215 L HN 0.601 nan 8.230 nan 0.000 0.446 216 D N -0.946 119.082 120.400 -0.619 0.000 2.801 216 D HA 0.388 5.027 4.640 -0.001 0.000 0.277 216 D C -0.648 175.453 176.300 -0.332 0.000 1.125 216 D CA -0.478 53.225 54.000 -0.494 0.000 1.102 216 D CB 1.510 41.847 40.800 -0.772 0.000 1.400 216 D HN -0.071 nan 8.370 nan 0.000 0.601 217 S N -1.730 113.811 115.700 -0.264 0.000 2.548 217 S HA 0.709 5.179 4.470 -0.001 0.000 0.276 217 S C -0.608 173.851 174.600 -0.235 0.000 1.129 217 S CA -0.887 57.172 58.200 -0.234 0.000 0.931 217 S CB 2.199 65.294 63.200 -0.175 0.000 1.068 217 S HN 0.891 nan 8.310 nan 0.000 0.480 218 K N 0.921 121.155 120.400 -0.276 0.000 2.305 218 K HA 0.882 5.202 4.320 -0.001 0.000 0.268 218 K C -0.531 175.849 176.600 -0.367 0.000 1.034 218 K CA -1.168 54.944 56.287 -0.291 0.000 0.879 218 K CB 1.126 33.452 32.500 -0.290 0.000 1.506 218 K HN 0.922 nan 8.250 nan 0.000 0.425 219 G N -0.093 108.465 108.800 -0.403 0.000 2.690 219 G HA2 0.552 4.512 3.960 -0.001 0.000 0.293 219 G HA3 0.552 4.512 3.960 -0.001 0.000 0.293 219 G C -1.970 172.631 174.900 -0.499 0.000 1.399 219 G CA -0.623 44.184 45.100 -0.488 0.000 0.890 219 G HN 0.305 nan 8.290 nan 0.000 0.485 220 Y N -0.058 119.951 120.300 -0.486 0.000 2.323 220 Y HA 0.657 5.206 4.550 -0.001 0.000 0.331 220 Y C 0.926 176.525 175.900 -0.502 0.000 1.092 220 Y CA -0.937 56.839 58.100 -0.540 0.000 1.150 220 Y CB 1.971 39.975 38.460 -0.760 0.000 1.200 220 Y HN 0.675 nan 8.280 nan 0.000 0.472 221 G N 2.787 111.630 108.800 0.072 0.000 2.481 221 G HA2 0.596 4.555 3.960 -0.001 0.000 0.315 221 G HA3 0.596 4.555 3.960 -0.001 0.000 0.315 221 G C -1.199 174.090 174.900 0.648 0.000 1.231 221 G CA -0.833 44.485 45.100 0.364 0.000 0.968 221 G HN 0.399 nan 8.290 nan 0.000 0.482 222 I N 1.227 122.125 120.570 0.547 0.000 2.441 222 I HA 0.445 4.614 4.170 -0.001 0.000 0.287 222 I C 0.699 176.921 176.117 0.175 0.000 1.049 222 I CA -0.496 60.984 61.300 0.301 0.000 1.381 222 I CB 0.869 38.964 38.000 0.159 0.000 1.409 222 I HN 0.509 nan 8.210 nan 0.000 0.523 223 A N 5.540 128.356 122.820 -0.007 0.000 2.350 223 A HA 0.864 5.184 4.320 -0.001 0.000 0.324 223 A C -0.033 177.419 177.584 -0.220 0.000 1.118 223 A CA -0.392 51.477 52.037 -0.279 0.000 0.783 223 A CB 1.413 20.062 19.000 -0.585 0.000 1.236 223 A HN 0.779 nan 8.150 nan 0.000 0.457 224 T N -0.380 114.027 114.554 -0.245 0.000 2.901 224 T HA 0.790 5.140 4.350 -0.001 0.000 0.293 224 T C -3.188 171.377 174.700 -0.224 0.000 1.084 224 T CA -2.105 59.877 62.100 -0.196 0.000 1.008 224 T CB 1.525 70.309 68.868 -0.140 0.000 1.170 224 T HN 0.312 nan 8.240 nan 0.000 0.509 225 P HA 0.216 nan 4.420 nan 0.000 0.272 225 P C -0.431 176.773 177.300 -0.160 0.000 1.230 225 P CA -0.558 62.426 63.100 -0.193 0.000 0.788 225 P CB 0.364 31.970 31.700 -0.158 0.000 0.949 226 K N 1.441 121.747 120.400 -0.157 0.000 2.447 226 K HA 0.230 4.549 4.320 -0.001 0.000 0.281 226 K C 1.195 177.743 176.600 -0.088 0.000 1.031 226 K CA 0.983 57.200 56.287 -0.118 0.000 1.019 226 K CB -0.477 31.956 32.500 -0.110 0.000 0.918 226 K HN 0.877 nan 8.250 nan 0.000 0.476 227 G N 1.868 110.626 108.800 -0.070 0.000 2.159 227 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.256 227 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.256 227 G C 0.225 175.092 174.900 -0.055 0.000 0.977 227 G CA 0.441 45.509 45.100 -0.054 0.000 0.652 227 G HN 0.585 nan 8.290 nan 0.000 0.531 228 S N 0.277 115.935 115.700 -0.070 0.000 2.562 228 S HA 0.482 4.952 4.470 -0.001 0.000 0.281 228 S C 1.891 176.457 174.600 -0.058 0.000 1.333 228 S CA 0.851 59.008 58.200 -0.073 0.000 1.052 228 S CB 0.844 63.987 63.200 -0.096 0.000 0.884 228 S HN 1.426 nan 8.310 nan 0.000 0.506 229 S N 4.336 120.005 115.700 -0.053 0.000 2.555 229 S HA -0.021 4.449 4.470 -0.001 0.000 0.230 229 S C 1.389 175.967 174.600 -0.036 0.000 0.978 229 S CA 0.265 58.443 58.200 -0.037 0.000 0.934 229 S CB -0.243 62.938 63.200 -0.031 0.000 0.766 229 S HN 0.643 nan 8.310 nan 0.000 0.533 230 L N 1.740 122.927 121.223 -0.060 0.000 2.477 230 L HA 0.420 4.760 4.340 -0.001 0.000 0.220 230 L C 2.261 179.112 176.870 -0.032 0.000 1.106 230 L CA 0.881 55.684 54.840 -0.061 0.000 0.851 230 L CB -0.850 41.122 42.059 -0.145 0.000 0.994 230 L HN 0.370 nan 8.230 nan 0.000 0.462 231 G N -0.461 108.316 108.800 -0.039 0.000 2.446 231 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.217 231 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.217 231 G C 1.491 176.391 174.900 0.000 0.000 1.168 231 G CA 0.914 45.998 45.100 -0.026 0.000 0.771 231 G HN 0.483 nan 8.290 nan 0.000 0.551 232 N N 0.896 119.597 118.700 0.002 0.000 2.084 232 N HA -0.097 4.643 4.740 -0.001 0.000 0.190 232 N C 2.569 178.091 175.510 0.021 0.000 1.030 232 N CA 1.243 54.299 53.050 0.010 0.000 0.849 232 N CB -0.147 38.344 38.487 0.007 0.000 1.012 232 N HN 0.252 nan 8.380 nan 0.000 0.423 233 A N 0.741 123.579 122.820 0.031 0.000 1.933 233 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 233 A C 2.408 180.024 177.584 0.054 0.000 1.175 233 A CA 1.024 53.089 52.037 0.047 0.000 0.628 233 A CB -0.641 18.402 19.000 0.073 0.000 0.814 233 A HN 0.214 nan 8.150 nan 0.000 0.444 234 V N 0.789 120.739 119.914 0.060 0.000 2.427 234 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 234 V C 2.432 178.555 176.094 0.048 0.000 1.051 234 V CA 2.218 64.557 62.300 0.065 0.000 1.048 234 V CB -0.999 30.859 31.823 0.060 0.000 0.666 234 V HN 0.752 nan 8.190 nan 0.000 0.456 235 N N 0.447 119.172 118.700 0.042 0.000 2.084 235 N HA -0.136 4.604 4.740 -0.001 0.000 0.190 235 N C 1.665 177.191 175.510 0.026 0.000 1.030 235 N CA 1.657 54.734 53.050 0.045 0.000 0.849 235 N CB -0.292 38.218 38.487 0.039 0.000 1.012 235 N HN 0.438 nan 8.380 nan 0.000 0.423 236 L N -0.328 120.901 121.223 0.010 0.000 2.141 236 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 236 L C 2.429 179.268 176.870 -0.051 0.000 1.094 236 L CA 1.055 55.886 54.840 -0.014 0.000 0.763 236 L CB -0.631 41.420 42.059 -0.012 0.000 0.908 236 L HN 0.224 nan 8.230 nan 0.000 0.437 237 A N -0.036 122.754 122.820 -0.049 0.000 1.877 237 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 237 A C 2.358 179.890 177.584 -0.087 0.000 1.186 237 A CA 1.781 53.749 52.037 -0.115 0.000 0.620 237 A CB -0.843 18.141 19.000 -0.028 0.000 0.822 237 A HN 0.164 nan 8.150 nan 0.000 0.443 238 V N 0.269 120.179 119.914 -0.007 0.000 2.287 238 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 238 V C 2.598 178.712 176.094 0.034 0.000 1.053 238 V CA 2.090 64.416 62.300 0.044 0.000 1.027 238 V CB -0.833 31.060 31.823 0.117 0.000 0.646 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.319 120.912 121.223 0.014 0.000 2.046 239 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 239 L C 2.601 179.457 176.870 -0.024 0.000 1.077 239 L CA 2.035 56.877 54.840 0.004 0.000 0.747 239 L CB -0.660 41.398 42.059 -0.002 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.701 121.057 120.400 -0.073 0.000 2.026 240 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 240 K C 2.146 178.693 176.600 -0.087 0.000 1.048 240 K CA 1.331 57.549 56.287 -0.114 0.000 0.929 240 K CB -0.089 32.262 32.500 -0.248 0.000 0.713 240 K HN 0.218 nan 8.250 nan 0.000 0.439 241 L N 0.937 122.109 121.223 -0.084 0.000 2.201 241 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 241 L C 2.253 179.138 176.870 0.025 0.000 1.105 241 L CA 1.005 55.834 54.840 -0.017 0.000 0.775 241 L CB -0.483 41.576 42.059 -0.001 0.000 0.913 241 L HN 0.316 nan 8.230 nan 0.000 0.440 242 N N 0.367 119.086 118.700 0.032 0.000 2.216 242 N HA -0.183 4.556 4.740 -0.001 0.000 0.183 242 N C 1.724 177.251 175.510 0.029 0.000 1.017 242 N CA 1.271 54.350 53.050 0.048 0.000 0.861 242 N CB 0.118 38.637 38.487 0.054 0.000 0.986 242 N HN 0.287 nan 8.380 nan 0.000 0.428 243 E N -0.487 119.719 120.200 0.011 0.000 2.285 243 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 243 E C 1.459 178.065 176.600 0.010 0.000 0.997 243 E CA 0.497 56.901 56.400 0.007 0.000 0.845 243 E CB 0.048 29.746 29.700 -0.004 0.000 0.782 243 E HN 0.540 nan 8.360 nan 0.000 0.491 244 Q N -0.720 119.088 119.800 0.013 0.000 2.451 244 Q HA 0.047 4.386 4.340 -0.001 0.000 0.206 244 Q C 0.906 176.924 176.000 0.031 0.000 0.947 244 Q CA 0.493 56.310 55.803 0.023 0.000 0.937 244 Q CB 0.806 29.562 28.738 0.031 0.000 1.025 244 Q HN 0.378 nan 8.270 nan 0.000 0.511 245 G N 0.957 109.778 108.800 0.035 0.000 2.141 245 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.242 245 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.242 245 G C 0.429 175.363 174.900 0.056 0.000 0.982 245 G CA 0.360 45.486 45.100 0.042 0.000 0.662 245 G HN 0.390 nan 8.290 nan 0.000 0.527 246 L N -0.057 121.200 121.223 0.057 0.000 2.162 246 L HA 0.369 4.709 4.340 -0.001 0.000 0.205 246 L C 2.768 179.686 176.870 0.081 0.000 1.086 246 L CA 1.272 56.149 54.840 0.061 0.000 0.778 246 L CB -0.153 41.935 42.059 0.050 0.000 0.928 246 L HN 0.347 nan 8.230 nan 0.000 0.446 247 L N -0.549 120.735 121.223 0.102 0.000 2.131 247 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 247 L C 1.978 178.983 176.870 0.225 0.000 1.092 247 L CA 1.022 55.969 54.840 0.179 0.000 0.759 247 L CB -0.735 41.455 42.059 0.217 0.000 0.903 247 L HN 0.304 nan 8.230 nan 0.000 0.435 248 D N -0.068 120.421 120.400 0.149 0.000 2.183 248 D HA -0.140 4.499 4.640 -0.001 0.000 0.203 248 D C 2.139 178.530 176.300 0.151 0.000 0.969 248 D CA 0.910 54.988 54.000 0.130 0.000 0.842 248 D CB 0.091 40.938 40.800 0.079 0.000 0.957 248 D HN 0.226 nan 8.370 nan 0.000 0.484 249 K N 0.237 120.717 120.400 0.132 0.000 2.103 249 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 249 K C 2.017 178.725 176.600 0.180 0.000 1.052 249 K CA 0.324 56.687 56.287 0.126 0.000 0.945 249 K CB 0.044 32.593 32.500 0.083 0.000 0.722 249 K HN -0.026 nan 8.250 nan 0.000 0.443 250 L N 1.498 122.852 121.223 0.218 0.000 2.056 250 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 250 L C 2.283 179.541 176.870 0.647 0.000 1.078 250 L CA 1.672 56.717 54.840 0.342 0.000 0.749 250 L CB -0.650 41.457 42.059 0.080 0.000 0.901 250 L HN 0.042 nan 8.230 nan 0.000 0.433 251 K N -0.106 120.638 120.400 0.573 0.000 2.009 251 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 251 K C 1.913 178.768 176.600 0.425 0.000 1.049 251 K CA 1.640 58.146 56.287 0.366 0.000 0.929 251 K CB -0.319 32.207 32.500 0.043 0.000 0.714 251 K HN 0.247 nan 8.250 nan 0.000 0.440 252 N N 0.729 119.644 118.700 0.359 0.000 2.166 252 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 252 N C 1.551 177.263 175.510 0.336 0.000 1.019 252 N CA 1.163 54.457 53.050 0.407 0.000 0.856 252 N CB -0.174 38.464 38.487 0.252 0.000 0.993 252 N HN 0.358 nan 8.380 nan 0.000 0.426 253 K N -0.219 120.319 120.400 0.229 0.000 2.026 253 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 253 K C 1.545 178.097 176.600 -0.079 0.000 1.048 253 K CA 1.202 57.479 56.287 -0.016 0.000 0.929 253 K CB -0.117 32.264 32.500 -0.198 0.000 0.713 253 K HN 0.169 nan 8.250 nan 0.000 0.439 254 W N -0.862 120.625 121.300 0.313 0.000 2.737 254 W HA 0.074 4.734 4.660 -0.001 0.000 0.262 254 W C 1.941 178.519 176.519 0.099 0.000 1.282 254 W CA -0.514 56.941 57.345 0.184 0.000 1.386 254 W CB 0.046 29.587 29.460 0.134 0.000 1.099 254 W HN 0.180 nan 8.180 nan 0.000 0.621 255 W N -1.790 119.585 121.300 0.124 0.000 2.601 255 W HA -0.047 4.613 4.660 -0.001 0.000 0.292 255 W C 1.456 177.784 176.519 -0.318 0.000 1.153 255 W CA 1.038 58.284 57.345 -0.166 0.000 1.448 255 W CB -0.724 28.380 29.460 -0.594 0.000 1.113 255 W HN -0.080 nan 8.180 nan 0.000 0.548 256 Y N -0.293 120.215 120.300 0.345 0.000 2.559 256 Y HA 0.027 4.577 4.550 -0.001 0.000 0.279 256 Y C 2.042 178.005 175.900 0.105 0.000 1.117 256 Y CA 0.305 58.519 58.100 0.189 0.000 1.263 256 Y CB -0.934 37.623 38.460 0.162 0.000 1.230 256 Y HN -0.251 nan 8.280 nan 0.000 0.528 257 D N 0.728 121.261 120.400 0.222 0.000 2.144 257 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 257 D C 1.066 177.386 176.300 0.033 0.000 0.978 257 D CA 1.341 55.397 54.000 0.092 0.000 0.833 257 D CB -0.103 40.714 40.800 0.029 0.000 0.961 257 D HN 0.299 nan 8.370 nan 0.000 0.470 258 K N 0.474 120.886 120.400 0.020 0.000 2.410 258 K HA 0.230 4.550 4.320 -0.001 0.000 0.200 258 K C 0.892 177.508 176.600 0.026 0.000 1.023 258 K CA -0.316 55.972 56.287 0.002 0.000 1.149 258 K CB 1.009 33.497 32.500 -0.021 0.000 0.859 258 K HN -0.038 nan 8.250 nan 0.000 0.514 259 G N 1.005 109.832 108.800 0.045 0.000 2.594 259 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.243 259 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.243 259 G C 0.074 174.979 174.900 0.009 0.000 1.229 259 G CA -0.296 44.816 45.100 0.019 0.000 0.843 259 G HN 0.250 nan 8.290 nan 0.000 0.578 260 E N -0.580 119.609 120.200 -0.019 0.000 2.526 260 E HA 0.128 4.477 4.350 -0.001 0.000 0.208 260 E C 0.224 176.825 176.600 0.001 0.000 0.997 260 E CA -0.270 56.123 56.400 -0.012 0.000 0.961 260 E CB 0.575 30.255 29.700 -0.033 0.000 1.030 260 E HN 0.372 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.608 118.600 0.014 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.344 56.329 0.025 0.000 1.963 261 c CB 0.000 42.526 42.510 0.027 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568