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_C 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 0.000 176.610 176.600 0.016 0.000 0.988 4 K CA 0.000 56.291 56.287 0.007 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.223 116.790 114.554 0.021 0.000 2.870 5 T HA 0.363 4.713 4.350 0.000 0.000 0.300 5 T C 0.469 175.180 174.700 0.017 0.000 0.989 5 T CA -0.255 61.871 62.100 0.043 0.000 1.139 5 T CB 0.720 69.609 68.868 0.035 0.000 0.920 5 T HN 0.536 nan 8.240 nan 0.000 0.537 6 V N 5.045 124.974 119.914 0.024 0.000 2.470 6 V HA 0.104 4.224 4.120 0.000 0.000 0.276 6 V C 0.442 176.546 176.094 0.016 0.000 1.040 6 V CA -0.456 61.795 62.300 -0.082 0.000 1.008 6 V CB 0.999 32.597 31.823 -0.375 0.000 0.990 6 V HN 0.655 nan 8.190 nan 0.000 0.477 7 V N 6.822 126.721 119.914 -0.024 0.000 2.389 7 V HA 0.192 4.312 4.120 0.000 0.000 0.264 7 V C 0.171 176.262 176.094 -0.005 0.000 1.049 7 V CA -0.293 62.011 62.300 0.006 0.000 0.932 7 V CB 1.268 33.084 31.823 -0.012 0.000 1.011 7 V HN 0.614 nan 8.190 nan 0.000 0.475 8 V N 4.544 124.485 119.914 0.045 0.000 2.383 8 V HA 0.292 4.412 4.120 0.000 0.000 0.275 8 V C 0.579 176.663 176.094 -0.017 0.000 1.036 8 V CA -0.103 62.208 62.300 0.018 0.000 0.889 8 V CB 1.587 33.458 31.823 0.079 0.000 0.985 8 V HN 0.892 nan 8.190 nan 0.000 0.459 9 T N 4.059 118.582 114.554 -0.051 0.000 2.837 9 T HA 0.575 4.925 4.350 0.000 0.000 0.285 9 T C -0.183 174.457 174.700 -0.099 0.000 0.984 9 T CA 0.072 62.129 62.100 -0.072 0.000 1.049 9 T CB 1.210 70.036 68.868 -0.070 0.000 0.947 9 T HN 0.911 nan 8.240 nan 0.000 0.472 10 T N 3.594 118.067 114.554 -0.134 0.000 2.681 10 T HA 0.702 5.052 4.350 0.000 0.000 0.296 10 T C -1.683 172.890 174.700 -0.211 0.000 1.157 10 T CA -0.684 61.315 62.100 -0.168 0.000 1.025 10 T CB 1.190 69.953 68.868 -0.176 0.000 1.441 10 T HN 0.669 nan 8.240 nan 0.000 0.504 11 I N 1.585 122.014 120.570 -0.234 0.000 2.619 11 I HA 0.510 4.680 4.170 0.000 0.000 0.292 11 I C -1.099 174.905 176.117 -0.188 0.000 1.100 11 I CA -1.227 59.921 61.300 -0.253 0.000 1.043 11 I CB 1.660 39.405 38.000 -0.425 0.000 1.239 11 I HN 0.573 nan 8.210 nan 0.000 0.420 12 L N 6.463 127.596 121.223 -0.151 0.000 2.515 12 L HA 0.255 4.595 4.340 0.000 0.000 0.281 12 L C -0.555 176.288 176.870 -0.044 0.000 1.131 12 L CA 0.410 55.191 54.840 -0.098 0.000 0.905 12 L CB -0.201 41.817 42.059 -0.067 0.000 1.246 12 L HN 0.490 nan 8.230 nan 0.000 0.463 13 E N 2.185 122.376 120.200 -0.015 0.000 2.317 13 E HA 0.255 4.605 4.350 0.000 0.000 0.270 13 E C -1.025 175.582 176.600 0.012 0.000 0.899 13 E CA -0.336 56.102 56.400 0.062 0.000 0.814 13 E CB 1.367 31.162 29.700 0.159 0.000 1.296 13 E HN 0.361 nan 8.360 nan 0.000 0.404 14 S N 5.678 121.328 115.700 -0.083 0.000 2.562 14 S HA 0.223 4.693 4.470 0.000 0.000 0.281 14 S C -1.835 172.322 174.600 -0.738 0.000 1.333 14 S CA -0.735 57.268 58.200 -0.328 0.000 1.052 14 S CB 0.865 63.976 63.200 -0.148 0.000 0.884 14 S HN 0.520 nan 8.310 nan 0.000 0.506 15 P HA 0.182 nan 4.420 nan 0.000 0.259 15 P C -0.073 176.671 177.300 -0.927 0.000 1.530 15 P CA -0.033 62.373 63.100 -1.157 0.000 1.022 15 P CB 0.007 30.807 31.700 -1.500 0.000 1.514 16 Y N 0.295 120.334 120.300 -0.434 0.000 2.130 16 Y HA -0.009 4.542 4.550 0.000 0.000 0.287 16 Y C 1.478 177.201 175.900 -0.295 0.000 1.124 16 Y CA 1.141 59.088 58.100 -0.254 0.000 1.118 16 Y CB -0.362 38.022 38.460 -0.127 0.000 0.994 16 Y HN -0.241 nan 8.280 nan 0.000 0.497 17 V N 1.361 121.210 119.914 -0.108 0.000 2.612 17 V HA 0.387 4.507 4.120 0.000 0.000 0.301 17 V C -0.738 175.283 176.094 -0.122 0.000 1.059 17 V CA -0.839 61.372 62.300 -0.149 0.000 0.886 17 V CB 1.588 33.310 31.823 -0.168 0.000 1.007 17 V HN 0.084 nan 8.190 nan 0.000 0.426 18 M N 4.548 124.099 119.600 -0.083 0.000 2.484 18 M HA 0.621 5.101 4.480 0.000 0.000 0.289 18 M C -0.769 175.577 176.300 0.077 0.000 1.206 18 M CA -0.565 54.722 55.300 -0.021 0.000 0.892 18 M CB 2.647 35.215 32.600 -0.052 0.000 1.712 18 M HN 0.377 nan 8.290 nan 0.000 0.462 19 M N 2.042 121.666 119.600 0.042 0.000 2.228 19 M HA 0.277 4.757 4.480 0.000 0.000 0.351 19 M C -0.023 176.259 176.300 -0.029 0.000 1.233 19 M CA 0.079 55.345 55.300 -0.057 0.000 1.129 19 M CB 0.456 32.819 32.600 -0.395 0.000 1.604 19 M HN 0.550 nan 8.290 nan 0.000 0.457 20 K N 1.698 122.116 120.400 0.031 0.000 2.276 20 K HA 0.097 4.418 4.320 0.000 0.000 0.259 20 K C 1.354 178.090 176.600 0.227 0.000 1.001 20 K CA 0.077 56.435 56.287 0.118 0.000 0.927 20 K CB 0.359 32.922 32.500 0.104 0.000 0.969 20 K HN 0.704 nan 8.250 nan 0.000 0.490 21 K N 1.841 122.346 120.400 0.175 0.000 2.057 21 K HA -0.141 4.179 4.320 0.000 0.000 0.207 21 K C 1.135 177.816 176.600 0.136 0.000 1.049 21 K CA 2.079 58.470 56.287 0.174 0.000 0.931 21 K CB -0.891 nan 32.500 nan 0.000 0.714 21 K HN 0.843 nan 8.250 nan 0.000 0.440 22 N N 0.843 119.588 118.700 0.074 0.000 2.378 22 N HA -0.081 4.659 4.740 0.000 0.000 0.243 22 N C 1.052 176.520 175.510 -0.069 0.000 1.137 22 N CA 0.348 53.379 53.050 -0.032 0.000 0.862 22 N CB -0.539 37.941 38.487 -0.013 0.000 1.116 22 N HN 0.739 nan 8.380 nan 0.000 0.499 23 H N -0.719 118.330 119.070 -0.035 0.000 2.457 23 H HA -0.100 4.456 4.556 0.000 0.000 0.297 23 H C 1.576 176.864 175.328 -0.066 0.000 1.092 23 H CA 1.652 57.657 56.048 -0.072 0.000 1.309 23 H CB -0.720 28.984 29.762 -0.096 0.000 1.382 23 H HN 0.469 nan 8.280 nan 0.000 0.535 24 E N 1.552 121.472 120.200 -0.467 0.000 2.219 24 E HA -0.087 4.263 4.350 0.000 0.000 0.198 24 E C 2.367 178.894 176.600 -0.121 0.000 0.998 24 E CA 2.462 58.708 56.400 -0.258 0.000 0.818 24 E CB -1.021 nan 29.700 nan 0.000 0.741 24 E HN 0.781 nan 8.360 nan 0.000 0.477 25 M N -0.280 119.257 119.600 -0.104 0.000 2.431 25 M HA 0.618 5.098 4.480 0.000 0.000 0.237 25 M C 0.927 177.199 176.300 -0.047 0.000 1.130 25 M CA 0.241 55.503 55.300 -0.063 0.000 1.002 25 M CB -0.553 32.014 32.600 -0.055 0.000 1.524 25 M HN 0.278 nan 8.290 nan 0.000 0.482 26 L N -0.486 120.708 121.223 -0.047 0.000 2.313 26 L HA 0.804 5.144 4.340 0.000 0.000 0.268 26 L C -0.139 176.698 176.870 -0.056 0.000 1.010 26 L CA -1.038 53.775 54.840 -0.045 0.000 0.814 26 L CB 1.994 44.026 42.059 -0.044 0.000 1.304 26 L HN 0.285 nan 8.230 nan 0.000 0.441 27 E N -0.769 119.395 120.200 -0.059 0.000 2.410 27 E HA 0.669 5.020 4.350 0.000 0.000 0.269 27 E C 0.039 176.600 176.600 -0.066 0.000 0.937 27 E CA -0.181 56.184 56.400 -0.058 0.000 0.793 27 E CB 1.699 31.377 29.700 -0.037 0.000 1.314 27 E HN 1.083 nan 8.360 nan 0.000 0.447 28 G N 1.543 110.315 108.800 -0.048 0.000 2.581 28 G HA2 -0.378 3.582 3.960 0.000 0.000 0.291 28 G HA3 -0.378 3.582 3.960 0.000 0.000 0.291 28 G C 0.661 175.550 174.900 -0.019 0.000 1.277 28 G CA 0.637 45.722 45.100 -0.025 0.000 0.959 28 G HN 0.590 nan 8.290 nan 0.000 0.554 29 N N 1.310 120.016 118.700 0.009 0.000 2.443 29 N HA -0.045 4.695 4.740 0.000 0.000 0.184 29 N C 1.844 177.383 175.510 0.048 0.000 1.037 29 N CA 1.373 54.480 53.050 0.094 0.000 0.896 29 N CB -0.196 38.300 38.487 0.015 0.000 0.959 29 N HN 0.571 nan 8.380 nan 0.000 0.442 30 E N 0.806 120.988 120.200 -0.030 0.000 2.409 30 E HA -0.064 4.286 4.350 0.000 0.000 0.198 30 E C 1.585 178.127 176.600 -0.097 0.000 1.024 30 E CA 0.301 56.681 56.400 -0.033 0.000 0.861 30 E CB -0.068 29.613 29.700 -0.031 0.000 0.788 30 E HN 0.442 nan 8.360 nan 0.000 0.521 31 R N -0.416 119.921 120.500 -0.273 0.000 2.189 31 R HA -0.035 4.305 4.340 0.000 0.000 0.218 31 R C 0.196 176.188 176.300 -0.514 0.000 1.074 31 R CA 0.622 56.449 56.100 -0.455 0.000 0.991 31 R CB 0.079 29.922 30.300 -0.762 0.000 0.883 31 R HN 0.111 nan 8.270 nan 0.000 0.457 32 Y N 0.369 120.681 120.300 0.019 0.000 2.528 32 Y HA 0.328 4.879 4.550 0.000 0.000 0.335 32 Y C 0.122 176.027 175.900 0.008 0.000 1.093 32 Y CA -1.557 56.539 58.100 -0.006 0.000 1.134 32 Y CB 1.233 39.680 38.460 -0.022 0.000 1.253 32 Y HN -0.015 nan 8.280 nan 0.000 0.478 33 E N 0.082 120.366 120.200 0.139 0.000 2.413 33 E HA 0.827 5.177 4.350 0.000 0.000 0.277 33 E C -0.731 175.704 176.600 -0.275 0.000 0.958 33 E CA -1.184 55.252 56.400 0.059 0.000 0.779 33 E CB 2.637 32.458 29.700 0.202 0.000 1.278 33 E HN 0.932 nan 8.360 nan 0.000 0.456 34 G N 0.180 108.550 108.800 -0.717 0.000 2.359 34 G HA2 -0.118 3.842 3.960 0.000 0.000 0.314 34 G HA3 -0.118 3.842 3.960 0.000 0.000 0.314 34 G C -0.623 173.539 174.900 -1.231 0.000 1.364 34 G CA -0.315 43.859 45.100 -1.544 0.000 0.978 34 G HN 0.616 nan 8.290 nan 0.000 0.615 35 Y N 0.014 119.499 120.300 -1.358 0.000 2.081 35 Y HA -0.153 4.397 4.550 0.000 0.000 0.280 35 Y C 3.015 178.828 175.900 -0.146 0.000 1.163 35 Y CA 3.163 60.973 58.100 -0.483 0.000 1.135 35 Y CB -0.492 37.921 38.460 -0.078 0.000 0.970 35 Y HN 0.561 nan 8.280 nan 0.000 0.498 36 C N -0.861 118.532 119.300 0.154 0.000 2.432 36 C HA -0.074 4.386 4.460 0.000 0.000 0.282 36 C C 2.766 177.701 174.990 -0.093 0.000 1.388 36 C CA 0.821 59.860 59.018 0.034 0.000 1.777 36 C CB -1.207 26.578 27.740 0.075 0.000 1.882 36 C HN 0.517 nan 8.230 nan 0.000 0.520 37 V N 0.977 120.832 119.914 -0.099 0.000 2.379 37 V HA -0.151 3.969 4.120 0.000 0.000 0.245 37 V C 2.078 178.167 176.094 -0.008 0.000 1.044 37 V CA 2.064 64.349 62.300 -0.026 0.000 1.036 37 V CB -0.570 31.258 31.823 0.008 0.000 0.664 37 V HN 0.434 nan 8.190 nan 0.000 0.453 38 D N -0.073 120.309 120.400 -0.030 0.000 2.144 38 D HA -0.114 4.527 4.640 0.000 0.000 0.200 38 D C 1.929 178.170 176.300 -0.098 0.000 0.978 38 D CA 0.908 54.911 54.000 0.005 0.000 0.833 38 D CB -0.243 40.617 40.800 0.100 0.000 0.961 38 D HN 0.313 nan 8.370 nan 0.000 0.470 39 L N 1.084 122.177 121.223 -0.217 0.000 2.017 39 L HA -0.070 4.270 4.340 0.000 0.000 0.208 39 L C 2.094 178.836 176.870 -0.213 0.000 1.073 39 L CA 1.807 56.486 54.840 -0.268 0.000 0.745 39 L CB -0.945 40.875 42.059 -0.398 0.000 0.894 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.430 122.265 122.820 -0.209 0.000 1.908 40 A HA -0.142 4.178 4.320 0.000 0.000 0.218 40 A C 2.465 179.807 177.584 -0.404 0.000 1.181 40 A CA 2.052 53.907 52.037 -0.305 0.000 0.627 40 A CB -1.231 17.602 19.000 -0.277 0.000 0.818 40 A HN 0.603 nan 8.150 nan 0.000 0.445 41 A N -0.566 122.147 122.820 -0.179 0.000 1.877 41 A HA -0.161 4.160 4.320 0.000 0.000 0.216 41 A C 1.979 179.498 177.584 -0.108 0.000 1.186 41 A CA 1.728 53.732 52.037 -0.054 0.000 0.620 41 A CB -0.460 18.584 19.000 0.075 0.000 0.822 41 A HN 0.466 nan 8.150 nan 0.000 0.443 42 E N -0.002 120.148 120.200 -0.083 0.000 2.058 42 E HA -0.183 4.167 4.350 0.000 0.000 0.194 42 E C 2.006 178.610 176.600 0.006 0.000 0.997 42 E CA 1.378 57.773 56.400 -0.009 0.000 0.801 42 E CB -0.453 29.241 29.700 -0.008 0.000 0.746 42 E HN 0.733 nan 8.360 nan 0.000 0.450 43 I N 1.142 121.641 120.570 -0.118 0.000 2.142 43 I HA -0.270 3.900 4.170 0.000 0.000 0.240 43 I C 2.568 178.466 176.117 -0.365 0.000 1.078 43 I CA 1.229 62.445 61.300 -0.139 0.000 1.343 43 I CB -0.439 37.492 38.000 -0.115 0.000 1.046 43 I HN -0.002 nan 8.210 nan 0.000 0.405 44 A N 0.570 122.986 122.820 -0.674 0.000 1.917 44 A HA -0.299 4.022 4.320 0.000 0.000 0.219 44 A C 2.397 179.562 177.584 -0.698 0.000 1.182 44 A CA 2.151 53.424 52.037 -1.272 0.000 0.633 44 A CB -0.623 17.870 19.000 -0.845 0.000 0.819 44 A HN 0.379 nan 8.150 nan 0.000 0.448 45 K N -1.542 118.648 120.400 -0.351 0.000 2.097 45 K HA -0.177 4.143 4.320 0.000 0.000 0.205 45 K C 1.983 178.412 176.600 -0.284 0.000 1.050 45 K CA 1.404 57.534 56.287 -0.262 0.000 0.938 45 K CB -0.245 32.120 32.500 -0.224 0.000 0.718 45 K HN 0.677 nan 8.250 nan 0.000 0.442 46 H N -0.961 118.000 119.070 -0.181 0.000 2.403 46 H HA -0.030 4.527 4.556 0.000 0.000 0.298 46 H C 1.938 177.212 175.328 -0.089 0.000 1.059 46 H CA 1.280 57.263 56.048 -0.109 0.000 1.363 46 H CB 0.115 29.827 29.762 -0.082 0.000 1.410 46 H HN 0.297 nan 8.280 nan 0.000 0.528 47 C N 0.200 119.484 119.300 -0.027 0.000 2.626 47 C HA 0.236 4.696 4.460 0.000 0.000 0.266 47 C C 1.475 176.496 174.990 0.051 0.000 1.317 47 C CA 0.504 59.561 59.018 0.065 0.000 1.716 47 C CB -0.786 27.103 27.740 0.248 0.000 1.819 47 C HN 0.771 nan 8.230 nan 0.000 0.578 48 G N 1.976 110.714 108.800 -0.104 0.000 2.351 48 G HA2 -0.226 3.735 3.960 0.000 0.000 0.297 48 G HA3 -0.226 3.735 3.960 0.000 0.000 0.297 48 G C -0.403 174.537 174.900 0.067 0.000 1.054 48 G CA 0.581 45.651 45.100 -0.050 0.000 1.123 48 G HN 0.788 nan 8.290 nan 0.000 0.512 49 F N -2.020 117.961 119.950 0.052 0.000 2.613 49 F HA 0.864 5.391 4.527 0.000 0.000 0.314 49 F C -0.251 175.634 175.800 0.142 0.000 1.075 49 F CA -2.586 55.458 58.000 0.072 0.000 0.945 49 F CB 1.268 40.301 39.000 0.056 0.000 1.310 49 F HN 0.037 nan 8.300 nan 0.000 0.467 50 K N 1.528 122.202 120.400 0.456 0.000 2.118 50 K HA 0.509 4.829 4.320 0.000 0.000 0.267 50 K C -1.552 175.348 176.600 0.500 0.000 0.991 50 K CA -0.675 55.818 56.287 0.343 0.000 0.916 50 K CB 1.480 34.066 32.500 0.144 0.000 1.041 50 K HN 0.799 nan 8.250 nan 0.000 0.455 51 Y N -1.159 119.272 120.300 0.218 0.000 2.625 51 Y HA 0.510 5.061 4.550 0.000 0.000 0.338 51 Y C -1.374 174.588 175.900 0.104 0.000 1.123 51 Y CA -1.449 56.761 58.100 0.183 0.000 1.046 51 Y CB 1.248 39.889 38.460 0.302 0.000 1.299 51 Y HN 0.351 nan 8.280 nan 0.000 0.464 52 K N 2.945 123.424 120.400 0.132 0.000 2.545 52 K HA 0.521 4.841 4.320 0.000 0.000 0.252 52 K C -1.848 174.841 176.600 0.148 0.000 0.948 52 K CA -0.552 55.764 56.287 0.049 0.000 0.827 52 K CB 1.153 33.671 32.500 0.030 0.000 1.128 52 K HN 0.911 nan 8.250 nan 0.000 0.429 53 L N 3.888 125.212 121.223 0.168 0.000 2.367 53 L HA 0.260 4.600 4.340 0.000 0.000 0.275 53 L C 0.294 177.194 176.870 0.050 0.000 1.129 53 L CA -0.104 54.812 54.840 0.126 0.000 0.839 53 L CB 1.038 43.172 42.059 0.125 0.000 1.133 53 L HN 0.763 nan 8.230 nan 0.000 0.453 54 T N 0.816 115.356 114.554 -0.022 0.000 2.886 54 T HA 0.543 4.893 4.350 0.000 0.000 0.292 54 T C -0.376 174.259 174.700 -0.108 0.000 1.012 54 T CA -0.881 61.199 62.100 -0.033 0.000 0.982 54 T CB 1.670 70.535 68.868 -0.004 0.000 1.018 54 T HN 0.152 nan 8.240 nan 0.000 0.451 55 I N 3.373 123.872 120.570 -0.117 0.000 2.416 55 I HA 0.180 4.350 4.170 0.000 0.000 0.288 55 I C 1.164 177.228 176.117 -0.089 0.000 1.051 55 I CA -0.910 60.303 61.300 -0.144 0.000 1.375 55 I CB 1.008 38.933 38.000 -0.126 0.000 1.407 55 I HN 0.669 nan 8.210 nan 0.000 0.516 56 V N 7.895 127.746 119.914 -0.105 0.000 2.644 56 V HA 0.015 4.135 4.120 0.000 0.000 0.305 56 V C 1.650 177.714 176.094 -0.050 0.000 1.053 56 V CA 0.975 63.229 62.300 -0.077 0.000 1.186 56 V CB 0.906 32.667 31.823 -0.104 0.000 0.895 56 V HN 1.043 nan 8.190 nan 0.000 0.490 57 G N 5.226 114.012 108.800 -0.024 0.000 2.553 57 G HA2 -0.298 3.663 3.960 0.000 0.000 0.218 57 G HA3 -0.298 3.663 3.960 0.000 0.000 0.218 57 G C 0.863 175.758 174.900 -0.008 0.000 1.195 57 G CA 1.032 46.127 45.100 -0.010 0.000 0.779 57 G HN 1.039 nan 8.290 nan 0.000 0.577 58 D N -0.228 120.171 120.400 -0.002 0.000 2.349 58 D HA 0.229 4.870 4.640 0.000 0.000 0.224 58 D C 1.702 178.000 176.300 -0.003 0.000 1.029 58 D CA 0.602 54.605 54.000 0.006 0.000 0.879 58 D CB -0.763 40.051 40.800 0.022 0.000 0.906 58 D HN 0.622 nan 8.370 nan 0.000 0.528 59 G N 0.210 108.991 108.800 -0.032 0.000 2.203 59 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 59 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 59 G C 0.077 174.937 174.900 -0.066 0.000 1.012 59 G CA 0.553 45.619 45.100 -0.058 0.000 0.749 59 G HN 0.494 nan 8.290 nan 0.000 0.512 60 K N -1.739 118.632 120.400 -0.049 0.000 2.221 60 K HA 0.601 4.922 4.320 0.000 0.000 0.243 60 K C 0.660 177.222 176.600 -0.063 0.000 0.968 60 K CA -1.053 55.240 56.287 0.011 0.000 0.846 60 K CB 1.088 33.641 32.500 0.088 0.000 1.141 60 K HN 0.005 nan 8.250 nan 0.000 0.434 61 Y N 0.339 120.674 120.300 0.058 0.000 2.176 61 Y HA 0.101 4.651 4.550 0.000 0.000 0.291 61 Y C 1.137 177.097 175.900 0.100 0.000 1.122 61 Y CA 0.971 59.106 58.100 0.058 0.000 1.128 61 Y CB 0.480 38.975 38.460 0.058 0.000 1.005 61 Y HN 0.773 nan 8.280 nan 0.000 0.509 62 G N -0.768 108.219 108.800 0.312 0.000 2.026 62 G HA2 0.503 4.463 3.960 0.000 0.000 0.208 62 G HA3 0.503 4.463 3.960 0.000 0.000 0.208 62 G C -1.760 173.378 174.900 0.396 0.000 1.640 62 G CA -0.409 44.892 45.100 0.336 0.000 0.946 62 G HN 0.420 nan 8.290 nan 0.000 0.709 63 A N 2.356 125.367 122.820 0.319 0.000 2.587 63 A HA 0.939 5.259 4.320 0.000 0.000 0.293 63 A C -0.349 177.058 177.584 -0.295 0.000 1.087 63 A CA -0.813 51.263 52.037 0.065 0.000 0.692 63 A CB 1.869 20.881 19.000 0.019 0.000 1.291 63 A HN 1.057 nan 8.150 nan 0.000 0.407 64 R N 1.394 121.412 120.500 -0.802 0.000 2.294 64 R HA 0.242 4.582 4.340 0.000 0.000 0.319 64 R C -1.038 174.988 176.300 -0.457 0.000 0.984 64 R CA -0.494 54.997 56.100 -1.015 0.000 0.861 64 R CB 0.818 30.180 30.300 -1.564 0.000 1.104 64 R HN 0.843 nan 8.270 nan 0.000 0.451 65 D N 3.656 123.875 120.400 -0.301 0.000 2.382 65 D HA -0.010 4.630 4.640 0.000 0.000 0.259 65 D C 0.845 177.052 176.300 -0.155 0.000 1.224 65 D CA 0.249 54.150 54.000 -0.165 0.000 0.894 65 D CB 1.373 42.113 40.800 -0.100 0.000 1.127 65 D HN 0.708 nan 8.370 nan 0.000 0.487 66 A N 4.779 127.526 122.820 -0.121 0.000 1.948 66 A HA -0.219 4.101 4.320 0.000 0.000 0.220 66 A C 1.704 179.249 177.584 -0.065 0.000 1.177 66 A CA 1.435 53.417 52.037 -0.092 0.000 0.636 66 A CB -0.002 18.960 19.000 -0.063 0.000 0.815 66 A HN 0.660 nan 8.150 nan 0.000 0.449 67 D N -1.218 119.150 120.400 -0.053 0.000 2.149 67 D HA -0.074 4.566 4.640 0.000 0.000 0.206 67 D C 2.192 178.472 176.300 -0.034 0.000 0.967 67 D CA 2.012 55.990 54.000 -0.036 0.000 0.848 67 D CB -0.423 40.360 40.800 -0.027 0.000 0.998 67 D HN 0.626 nan 8.370 nan 0.000 0.474 68 T N -1.604 112.926 114.554 -0.041 0.000 3.057 68 T HA 0.021 4.372 4.350 0.000 0.000 0.254 68 T C 0.899 175.582 174.700 -0.029 0.000 1.094 68 T CA 0.089 62.171 62.100 -0.031 0.000 1.088 68 T CB 0.315 69.164 68.868 -0.030 0.000 0.934 68 T HN -0.148 nan 8.240 nan 0.000 0.497 69 K N 0.517 120.879 120.400 -0.065 0.000 3.281 69 K HA -0.117 4.204 4.320 0.000 0.000 0.295 69 K C -0.185 176.382 176.600 -0.055 0.000 1.233 69 K CA 0.424 56.661 56.287 -0.082 0.000 0.866 69 K CB -2.682 29.809 32.500 -0.014 0.000 1.265 69 K HN 0.587 nan 8.250 nan 0.000 0.482 70 I N 0.528 121.073 120.570 -0.041 0.000 2.365 70 I HA 0.174 4.344 4.170 0.000 0.000 0.291 70 I C 0.601 176.756 176.117 0.062 0.000 1.004 70 I CA -0.656 60.697 61.300 0.089 0.000 1.311 70 I CB 0.486 38.503 38.000 0.029 0.000 1.401 70 I HN -0.035 nan 8.210 nan 0.000 0.491 71 W N 6.300 127.775 121.300 0.293 0.000 2.315 71 W HA 0.199 4.859 4.660 0.000 0.000 0.316 71 W C 0.447 177.104 176.519 0.230 0.000 1.211 71 W CA -0.100 57.368 57.345 0.205 0.000 1.201 71 W CB 0.661 30.176 29.460 0.092 0.000 1.184 71 W HN 0.525 nan 8.180 nan 0.000 0.544 72 N N 1.592 120.508 118.700 0.360 0.000 2.813 72 N HA 0.796 5.536 4.740 0.000 0.000 0.320 72 N C 0.531 176.180 175.510 0.231 0.000 1.315 72 N CA 0.017 53.211 53.050 0.241 0.000 0.871 72 N CB 0.082 38.650 38.487 0.134 0.000 1.241 72 N HN 0.691 nan 8.380 nan 0.000 0.602 73 G N -0.778 108.107 108.800 0.141 0.000 2.645 73 G HA2 -0.307 3.653 3.960 0.000 0.000 0.246 73 G HA3 -0.307 3.653 3.960 0.000 0.000 0.246 73 G C 0.625 175.561 174.900 0.060 0.000 1.322 73 G CA 0.478 45.633 45.100 0.091 0.000 0.898 73 G HN 0.670 nan 8.290 nan 0.000 0.573 74 M N -0.644 118.961 119.600 0.008 0.000 2.117 74 M HA -0.103 4.377 4.480 0.000 0.000 0.262 74 M C 2.827 179.106 176.300 -0.035 0.000 1.065 74 M CA 2.079 57.360 55.300 -0.031 0.000 1.114 74 M CB -0.577 31.983 32.600 -0.068 0.000 1.361 74 M HN 0.398 nan 8.290 nan 0.000 0.408 75 V N 0.363 120.272 119.914 -0.008 0.000 2.287 75 V HA -0.239 3.881 4.120 0.000 0.000 0.248 75 V C 2.577 178.592 176.094 -0.132 0.000 1.053 75 V CA 2.273 64.500 62.300 -0.122 0.000 1.027 75 V CB -1.722 30.042 31.823 -0.099 0.000 0.646 75 V HN 0.646 nan 8.190 nan 0.000 0.447 76 G N -0.632 108.214 108.800 0.077 0.000 2.440 76 G HA2 -0.237 3.724 3.960 0.000 0.000 0.218 76 G HA3 -0.237 3.724 3.960 0.000 0.000 0.218 76 G C 1.441 176.413 174.900 0.121 0.000 1.154 76 G CA 0.857 46.066 45.100 0.181 0.000 0.767 76 G HN 0.590 nan 8.290 nan 0.000 0.552 77 E N 0.011 120.252 120.200 0.069 0.000 2.153 77 E HA -0.049 4.301 4.350 0.000 0.000 0.194 77 E C 2.531 179.110 176.600 -0.035 0.000 0.988 77 E CA 0.469 56.895 56.400 0.043 0.000 0.811 77 E CB -0.132 29.572 29.700 0.007 0.000 0.746 77 E HN 0.431 nan 8.360 nan 0.000 0.466 78 L N 0.240 121.392 121.223 -0.119 0.000 2.049 78 L HA -0.125 4.215 4.340 0.000 0.000 0.203 78 L C 2.519 179.244 176.870 -0.241 0.000 1.074 78 L CA 0.544 55.276 54.840 -0.180 0.000 0.749 78 L CB -0.467 41.449 42.059 -0.239 0.000 0.907 78 L HN 0.002 nan 8.230 nan 0.000 0.439 79 V N -0.696 118.991 119.914 -0.378 0.000 2.324 79 V HA -0.318 3.802 4.120 0.000 0.000 0.250 79 V C 1.939 177.698 176.094 -0.560 0.000 1.060 79 V CA 1.918 63.876 62.300 -0.571 0.000 1.042 79 V CB -0.670 30.625 31.823 -0.881 0.000 0.650 79 V HN 0.373 nan 8.190 nan 0.000 0.450 80 Y N 0.120 120.398 120.300 -0.038 0.000 2.466 80 Y HA 0.440 4.990 4.550 0.000 0.000 0.272 80 Y C 1.841 177.725 175.900 -0.027 0.000 1.169 80 Y CA 0.139 58.229 58.100 -0.015 0.000 1.285 80 Y CB -0.313 38.154 38.460 0.010 0.000 1.078 80 Y HN 0.319 nan 8.280 nan 0.000 0.523 81 G N 0.246 109.054 108.800 0.014 0.000 2.147 81 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 81 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 81 G C 1.227 176.133 174.900 0.010 0.000 1.005 81 G CA 0.493 45.591 45.100 -0.003 0.000 0.713 81 G HN 0.365 nan 8.290 nan 0.000 0.515 82 K N -0.395 120.022 120.400 0.028 0.000 2.365 82 K HA 0.479 4.799 4.320 0.000 0.000 0.197 82 K C 1.108 177.703 176.600 -0.007 0.000 1.042 82 K CA 1.124 57.423 56.287 0.021 0.000 0.987 82 K CB 0.526 33.052 32.500 0.043 0.000 0.779 82 K HN 1.026 nan 8.250 nan 0.000 0.484 83 A N 1.122 123.925 122.820 -0.029 0.000 2.454 83 A HA 0.395 4.715 4.320 0.000 0.000 0.302 83 A C -0.474 177.063 177.584 -0.078 0.000 1.079 83 A CA -0.709 51.298 52.037 -0.050 0.000 0.731 83 A CB 1.367 20.334 19.000 -0.055 0.000 1.299 83 A HN -0.083 nan 8.150 nan 0.000 0.413 84 D N 0.067 120.412 120.400 -0.091 0.000 2.327 84 D HA 0.202 4.843 4.640 0.000 0.000 0.205 84 D C 0.153 176.364 176.300 -0.148 0.000 0.989 84 D CA 1.152 55.077 54.000 -0.126 0.000 0.873 84 D CB 0.740 41.449 40.800 -0.152 0.000 0.955 84 D HN 0.497 nan 8.370 nan 0.000 0.515 85 I N -0.473 120.019 120.570 -0.130 0.000 2.882 85 I HA 0.448 4.618 4.170 0.000 0.000 0.298 85 I C -2.089 173.968 176.117 -0.099 0.000 1.462 85 I CA -0.848 60.376 61.300 -0.126 0.000 1.000 85 I CB 2.151 40.072 38.000 -0.133 0.000 1.340 85 I HN -0.196 nan 8.210 nan 0.000 0.462 86 A N 7.604 130.367 122.820 -0.095 0.000 2.319 86 A HA 0.793 5.113 4.320 0.000 0.000 0.310 86 A C -1.133 176.428 177.584 -0.039 0.000 1.152 86 A CA -0.429 51.563 52.037 -0.075 0.000 0.783 86 A CB 0.788 19.736 19.000 -0.086 0.000 1.184 86 A HN 0.552 nan 8.150 nan 0.000 0.474 87 I N 2.547 123.086 120.570 -0.053 0.000 2.464 87 I HA 0.612 4.782 4.170 0.000 0.000 0.277 87 I C 0.224 176.300 176.117 -0.068 0.000 1.040 87 I CA 0.071 61.333 61.300 -0.064 0.000 1.153 87 I CB 1.155 39.089 38.000 -0.111 0.000 1.274 87 I HN 0.821 nan 8.210 nan 0.000 0.469 88 A N 7.516 130.328 122.820 -0.013 0.000 2.515 88 A HA 0.651 4.971 4.320 0.000 0.000 0.292 88 A C -2.798 174.723 177.584 -0.104 0.000 1.065 88 A CA -0.872 51.117 52.037 -0.081 0.000 0.641 88 A CB 1.148 20.071 19.000 -0.127 0.000 1.306 88 A HN 0.341 nan 8.150 nan 0.000 0.441 89 P HA 0.249 nan 4.420 nan 0.000 0.231 89 P C -0.764 176.078 177.300 -0.763 0.000 1.756 89 P CA 0.274 62.587 63.100 -1.311 0.000 0.990 89 P CB -0.474 30.214 31.700 -1.686 0.000 1.973 90 L N 2.071 123.165 121.223 -0.215 0.000 2.257 90 L HA 0.307 4.647 4.340 0.000 0.000 0.290 90 L C 0.135 177.119 176.870 0.189 0.000 1.044 90 L CA 0.063 54.986 54.840 0.138 0.000 0.810 90 L CB 0.807 43.031 42.059 0.276 0.000 1.193 90 L HN -0.051 nan 8.230 nan 0.000 0.425 91 T N 6.266 120.913 114.554 0.153 0.000 2.888 91 T HA 0.289 4.639 4.350 0.000 0.000 0.301 91 T C 0.547 175.092 174.700 -0.258 0.000 1.001 91 T CA 0.072 62.187 62.100 0.025 0.000 1.147 91 T CB -0.002 68.852 68.868 -0.022 0.000 0.931 91 T HN 0.397 nan 8.240 nan 0.000 0.541 92 I N 4.473 124.706 120.570 -0.562 0.000 2.436 92 I HA 0.197 4.367 4.170 0.000 0.000 0.289 92 I C 1.119 176.939 176.117 -0.495 0.000 1.083 92 I CA -0.006 60.661 61.300 -1.054 0.000 1.372 92 I CB 0.059 37.554 38.000 -0.841 0.000 1.408 92 I HN 0.715 nan 8.210 nan 0.000 0.516 93 T N 2.894 117.249 114.554 -0.331 0.000 2.906 93 T HA 0.326 4.677 4.350 0.000 0.000 0.295 93 T C 0.523 175.216 174.700 -0.010 0.000 1.075 93 T CA -0.903 61.136 62.100 -0.102 0.000 1.005 93 T CB 1.847 70.713 68.868 -0.002 0.000 1.136 93 T HN 0.362 nan 8.240 nan 0.000 0.498 94 L N 2.888 124.113 121.223 0.003 0.000 1.989 94 L HA -0.056 4.284 4.340 0.000 0.000 0.211 94 L C 2.695 179.615 176.870 0.084 0.000 1.071 94 L CA 2.748 57.607 54.840 0.032 0.000 0.749 94 L CB -1.077 40.993 42.059 0.018 0.000 0.890 94 L HN 0.803 nan 8.230 nan 0.000 0.431 95 V N -2.301 117.685 119.914 0.119 0.000 2.469 95 V HA -0.243 3.877 4.120 0.000 0.000 0.251 95 V C 2.571 178.809 176.094 0.240 0.000 1.064 95 V CA 2.011 64.434 62.300 0.205 0.000 1.066 95 V CB -1.089 30.889 31.823 0.259 0.000 0.667 95 V HN 0.499 nan 8.190 nan 0.000 0.461 96 R N 0.223 120.843 120.500 0.199 0.000 2.093 96 R HA -0.041 4.300 4.340 0.000 0.000 0.224 96 R C 2.402 178.748 176.300 0.077 0.000 1.101 96 R CA 1.319 57.466 56.100 0.077 0.000 0.979 96 R CB -0.359 30.111 30.300 0.283 0.000 0.877 96 R HN 0.564 nan 8.270 nan 0.000 0.441 97 E N 1.433 121.758 120.200 0.209 0.000 2.209 97 E HA -0.190 4.160 4.350 0.000 0.000 0.196 97 E C 1.201 177.827 176.600 0.045 0.000 0.993 97 E CA 1.349 57.858 56.400 0.180 0.000 0.819 97 E CB 0.083 29.872 29.700 0.148 0.000 0.745 97 E HN 0.338 nan 8.360 nan 0.000 0.477 98 E N -0.841 119.378 120.200 0.031 0.000 2.274 98 E HA -0.087 4.264 4.350 0.000 0.000 0.194 98 E C 1.722 178.292 176.600 -0.050 0.000 0.996 98 E CA 1.199 57.606 56.400 0.012 0.000 0.840 98 E CB 0.337 30.073 29.700 0.060 0.000 0.772 98 E HN 0.382 nan 8.360 nan 0.000 0.491 99 V N -1.635 118.187 119.914 -0.153 0.000 3.612 99 V HA 0.277 4.397 4.120 0.000 0.000 0.268 99 V C 0.770 176.658 176.094 -0.343 0.000 1.365 99 V CA -0.306 61.825 62.300 -0.280 0.000 1.044 99 V CB -0.252 31.266 31.823 -0.509 0.000 0.820 99 V HN 0.123 nan 8.190 nan 0.000 0.444 100 I N -2.919 117.449 120.570 -0.337 0.000 3.264 100 I HA 0.748 4.918 4.170 0.000 0.000 0.315 100 I C -1.609 174.322 176.117 -0.310 0.000 1.154 100 I CA -0.825 60.252 61.300 -0.372 0.000 0.962 100 I CB 2.208 39.891 38.000 -0.529 0.000 1.265 100 I HN -0.197 nan 8.210 nan 0.000 0.463 101 D N 1.582 121.794 120.400 -0.314 0.000 2.163 101 D HA 0.579 5.219 4.640 0.000 0.000 0.248 101 D C -1.381 174.746 176.300 -0.289 0.000 1.035 101 D CA 0.234 54.118 54.000 -0.193 0.000 0.872 101 D CB 2.018 42.750 40.800 -0.113 0.000 1.183 101 D HN 0.295 nan 8.370 nan 0.000 0.445 102 F N 0.430 120.361 119.950 -0.033 0.000 2.532 102 F HA 0.252 4.780 4.527 0.000 0.000 0.321 102 F C 1.020 176.826 175.800 0.009 0.000 1.089 102 F CA -0.780 57.215 58.000 -0.007 0.000 0.926 102 F CB 1.596 40.590 39.000 -0.010 0.000 1.168 102 F HN 0.139 nan 8.300 nan 0.000 0.459 103 S N 2.174 118.027 115.700 0.255 0.000 2.634 103 S HA 0.428 4.898 4.470 0.000 0.000 0.261 103 S C -0.069 174.625 174.600 0.156 0.000 1.271 103 S CA -1.029 57.271 58.200 0.167 0.000 0.985 103 S CB 0.657 63.957 63.200 0.168 0.000 0.968 103 S HN 0.383 nan 8.310 nan 0.000 0.568 104 K N 1.879 122.340 120.400 0.101 0.000 2.336 104 K HA 0.256 4.576 4.320 0.000 0.000 0.262 104 K C -2.298 174.345 176.600 0.072 0.000 0.992 104 K CA -1.768 54.553 56.287 0.058 0.000 0.927 104 K CB -0.443 32.081 32.500 0.041 0.000 0.956 104 K HN 0.546 nan 8.250 nan 0.000 0.495 105 P HA -0.054 nan 4.420 nan 0.000 0.265 105 P C 0.135 177.454 177.300 0.031 0.000 1.193 105 P CA 0.236 63.294 63.100 -0.070 0.000 0.765 105 P CB 0.117 31.719 31.700 -0.164 0.000 0.823 106 F N 1.066 121.070 119.950 0.089 0.000 2.721 106 F HA 0.508 5.035 4.527 0.000 0.000 0.301 106 F C 0.551 176.431 175.800 0.133 0.000 1.096 106 F CA -0.474 57.601 58.000 0.125 0.000 1.308 106 F CB 0.191 39.301 39.000 0.182 0.000 1.086 106 F HN 0.128 nan 8.300 nan 0.000 0.587 107 M N 0.785 120.239 119.600 -0.244 0.000 2.325 107 M HA 0.458 4.938 4.480 0.000 0.000 0.285 107 M C -1.649 174.435 176.300 -0.360 0.000 1.119 107 M CA -0.291 54.894 55.300 -0.192 0.000 0.959 107 M CB 2.006 34.544 32.600 -0.103 0.000 1.737 107 M HN -0.110 nan 8.290 nan 0.000 0.486 108 S N 5.662 121.199 115.700 -0.271 0.000 2.462 108 S HA 0.843 5.313 4.470 0.000 0.000 0.294 108 S C -0.805 173.596 174.600 -0.331 0.000 1.144 108 S CA -0.802 57.222 58.200 -0.294 0.000 1.088 108 S CB 1.192 64.279 63.200 -0.189 0.000 1.009 108 S HN 0.575 nan 8.310 nan 0.000 0.484 109 L N 0.038 121.024 121.223 -0.396 0.000 2.669 109 L HA 1.066 5.406 4.340 0.000 0.000 0.255 109 L C -0.300 176.382 176.870 -0.314 0.000 1.123 109 L CA -0.801 53.826 54.840 -0.356 0.000 0.941 109 L CB 0.917 42.689 42.059 -0.479 0.000 1.552 109 L HN 0.752 nan 8.230 nan 0.000 0.394 110 G N -0.317 108.324 108.800 -0.266 0.000 2.677 110 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 110 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 110 G C -1.389 173.354 174.900 -0.262 0.000 1.435 110 G CA -0.823 44.111 45.100 -0.277 0.000 0.826 110 G HN 0.627 nan 8.290 nan 0.000 0.491 111 I N 1.566 121.922 120.570 -0.357 0.000 2.588 111 I HA 0.348 4.518 4.170 0.000 0.000 0.283 111 I C 0.839 176.834 176.117 -0.203 0.000 1.119 111 I CA 0.244 61.355 61.300 -0.315 0.000 1.419 111 I CB 1.215 38.903 38.000 -0.520 0.000 1.394 111 I HN 0.601 nan 8.210 nan 0.000 0.562 112 S N 6.145 121.774 115.700 -0.118 0.000 2.697 112 S HA 0.705 5.175 4.470 0.000 0.000 0.289 112 S C -0.747 173.827 174.600 -0.043 0.000 1.149 112 S CA -0.971 57.191 58.200 -0.062 0.000 0.850 112 S CB 1.827 65.010 63.200 -0.027 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.491 113 I N 1.452 122.011 120.570 -0.019 0.000 2.354 113 I HA 0.397 4.568 4.170 0.000 0.000 0.292 113 I C -0.384 175.743 176.117 0.016 0.000 0.989 113 I CA -0.480 60.809 61.300 -0.019 0.000 1.188 113 I CB 1.690 39.673 38.000 -0.028 0.000 1.342 113 I HN 0.601 nan 8.210 nan 0.000 0.457 114 M N 8.492 128.116 119.600 0.041 0.000 2.205 114 M HA 0.593 5.073 4.480 0.000 0.000 0.344 114 M C -1.046 175.302 176.300 0.079 0.000 1.085 114 M CA -0.573 54.783 55.300 0.094 0.000 1.001 114 M CB 1.258 33.970 32.600 0.186 0.000 1.626 114 M HN 0.585 nan 8.290 nan 0.000 0.442 115 I N 1.392 122.001 120.570 0.065 0.000 2.740 115 I HA 0.548 4.719 4.170 0.000 0.000 0.303 115 I C 0.393 176.550 176.117 0.068 0.000 1.044 115 I CA -0.997 60.336 61.300 0.055 0.000 1.064 115 I CB 1.769 39.788 38.000 0.032 0.000 1.249 115 I HN 0.682 nan 8.210 nan 0.000 0.433 116 K N 3.421 123.864 120.400 0.071 0.000 1.975 116 K HA -0.037 4.283 4.320 0.000 0.000 0.225 116 K C -0.081 176.550 176.600 0.052 0.000 1.050 116 K CA 1.976 58.304 56.287 0.068 0.000 0.992 116 K CB -0.085 32.454 32.500 0.066 0.000 0.738 116 K HN 0.791 nan 8.250 nan 0.000 0.446 117 K N -3.412 117.014 120.400 0.043 0.000 2.820 117 K HA 0.232 4.553 4.320 0.000 0.000 0.346 117 K C -0.524 176.094 176.600 0.029 0.000 1.337 117 K CA 0.298 56.606 56.287 0.035 0.000 1.114 117 K CB -0.190 32.330 32.500 0.033 0.000 1.366 117 K HN 0.591 nan 8.250 nan 0.000 0.441 118 G N 1.466 110.281 108.800 0.025 0.000 2.213 118 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 118 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 118 G C 0.055 174.968 174.900 0.021 0.000 0.992 118 G CA 0.133 45.246 45.100 0.021 0.000 0.632 118 G HN 0.567 nan 8.290 nan 0.000 0.511 119 T N 3.021 117.590 114.554 0.025 0.000 2.888 119 T HA 0.428 4.779 4.350 0.000 0.000 0.301 119 T C -1.770 172.939 174.700 0.015 0.000 1.001 119 T CA 0.139 62.253 62.100 0.023 0.000 1.147 119 T CB 1.349 70.234 68.868 0.028 0.000 0.931 119 T HN 0.083 nan 8.240 nan 0.000 0.541 120 P HA 0.284 nan 4.420 nan 0.000 0.228 120 P C -0.846 176.453 177.300 -0.001 0.000 1.748 120 P CA 0.033 63.137 63.100 0.006 0.000 0.909 120 P CB -0.227 31.477 31.700 0.006 0.000 1.882 121 I N 0.460 121.028 120.570 -0.003 0.000 2.569 121 I HA 0.318 4.488 4.170 0.000 0.000 0.290 121 I C 0.944 177.055 176.117 -0.010 0.000 1.088 121 I CA -0.749 60.542 61.300 -0.015 0.000 1.047 121 I CB 1.812 39.794 38.000 -0.030 0.000 1.237 121 I HN 0.016 nan 8.210 nan 0.000 0.421 122 E N 3.302 123.495 120.200 -0.011 0.000 2.639 122 E HA 0.405 4.755 4.350 0.000 0.000 0.225 122 E C 0.341 176.940 176.600 -0.001 0.000 0.921 122 E CA 0.579 56.977 56.400 -0.003 0.000 1.184 122 E CB 0.781 30.482 29.700 0.001 0.000 1.160 122 E HN 0.716 nan 8.360 nan 0.000 0.547 123 S N -2.908 112.788 115.700 -0.008 0.000 2.643 123 S HA 0.709 5.179 4.470 0.000 0.000 0.270 123 S C 1.335 175.934 174.600 -0.001 0.000 1.166 123 S CA 0.107 58.312 58.200 0.008 0.000 0.815 123 S CB 1.092 64.303 63.200 0.018 0.000 1.139 123 S HN 0.888 nan 8.310 nan 0.000 0.472 124 A N 0.588 123.443 122.820 0.059 0.000 1.930 124 A HA -0.022 4.298 4.320 0.000 0.000 0.217 124 A C 1.952 179.566 177.584 0.050 0.000 1.175 124 A CA 1.842 53.935 52.037 0.093 0.000 0.627 124 A CB -1.163 18.051 19.000 0.356 0.000 0.815 124 A HN 0.970 nan 8.150 nan 0.000 0.443 125 E N -0.045 120.184 120.200 0.049 0.000 2.077 125 E HA -0.254 4.096 4.350 0.000 0.000 0.193 125 E C 1.258 177.852 176.600 -0.010 0.000 0.989 125 E CA 1.409 57.819 56.400 0.018 0.000 0.800 125 E CB -0.177 29.525 29.700 0.004 0.000 0.746 125 E HN 0.515 nan 8.360 nan 0.000 0.452 126 D N 0.717 121.103 120.400 -0.023 0.000 2.116 126 D HA -0.198 4.443 4.640 0.000 0.000 0.193 126 D C 2.120 178.383 176.300 -0.062 0.000 0.998 126 D CA 1.023 55.002 54.000 -0.034 0.000 0.836 126 D CB -0.321 40.459 40.800 -0.033 0.000 0.951 126 D HN 0.271 nan 8.370 nan 0.000 0.449 127 L N 0.863 122.007 121.223 -0.132 0.000 2.017 127 L HA -0.178 4.162 4.340 0.000 0.000 0.208 127 L C 2.480 179.281 176.870 -0.114 0.000 1.073 127 L CA 1.528 56.215 54.840 -0.254 0.000 0.745 127 L CB -0.610 41.025 42.059 -0.707 0.000 0.894 127 L HN 0.082 nan 8.230 nan 0.000 0.432 128 S N -1.119 114.547 115.700 -0.058 0.000 2.507 128 S HA -0.089 4.381 4.470 0.000 0.000 0.235 128 S C 1.778 176.398 174.600 0.034 0.000 0.988 128 S CA 0.540 58.779 58.200 0.064 0.000 0.944 128 S CB -0.166 63.094 63.200 0.100 0.000 0.762 128 S HN 0.292 nan 8.310 nan 0.000 0.526 129 K N 0.588 120.990 120.400 0.003 0.000 2.314 129 K HA 0.265 4.585 4.320 0.000 0.000 0.198 129 K C 1.303 177.895 176.600 -0.013 0.000 1.045 129 K CA 0.964 57.250 56.287 -0.003 0.000 0.988 129 K CB -0.399 32.097 32.500 -0.007 0.000 0.783 129 K HN 0.741 nan 8.250 nan 0.000 0.484 130 Q N -0.711 119.077 119.800 -0.022 0.000 2.552 130 Q HA 0.635 4.975 4.340 0.000 0.000 0.289 130 Q C 0.706 176.657 176.000 -0.082 0.000 1.097 130 Q CA 0.096 55.877 55.803 -0.037 0.000 0.812 130 Q CB 0.512 nan 28.738 nan 0.000 1.460 130 Q HN 0.249 nan 8.270 nan 0.000 0.452 131 T N -1.975 112.521 114.554 -0.096 0.000 3.058 131 T HA 0.464 4.815 4.350 0.000 0.000 0.278 131 T C 1.495 176.139 174.700 -0.094 0.000 0.974 131 T CA 1.595 63.594 62.100 -0.168 0.000 0.893 131 T CB 0.120 nan 68.868 nan 0.000 1.138 131 T HN 0.976 nan 8.240 nan 0.000 0.529 132 E N 0.835 121.010 120.200 -0.042 0.000 2.150 132 E HA 0.300 4.650 4.350 0.000 0.000 0.193 132 E C 0.794 177.403 176.600 0.014 0.000 0.985 132 E CA 0.562 56.956 56.400 -0.009 0.000 0.814 132 E CB -0.367 29.332 29.700 -0.001 0.000 0.752 132 E HN 0.784 nan 8.360 nan 0.000 0.466 133 I N 0.548 121.130 120.570 0.020 0.000 2.339 133 I HA 0.559 4.729 4.170 0.000 0.000 0.290 133 I C 0.265 176.445 176.117 0.104 0.000 0.994 133 I CA -1.041 60.300 61.300 0.069 0.000 1.191 133 I CB 1.788 39.828 38.000 0.067 0.000 1.343 133 I HN 0.300 nan 8.210 nan 0.000 0.458 134 A N 6.844 129.752 122.820 0.147 0.000 2.304 134 A HA 0.751 5.072 4.320 0.000 0.000 0.271 134 A C -1.022 176.663 177.584 0.168 0.000 1.091 134 A CA -0.039 52.110 52.037 0.187 0.000 0.812 134 A CB 0.513 19.687 19.000 0.290 0.000 1.056 134 A HN 0.712 nan 8.150 nan 0.000 0.489 135 Y N -2.166 118.203 120.300 0.114 0.000 2.558 135 Y HA 0.737 5.288 4.550 0.000 0.000 0.333 135 Y C -0.035 175.819 175.900 -0.078 0.000 1.125 135 Y CA -0.514 57.459 58.100 -0.213 0.000 1.039 135 Y CB 0.703 39.067 38.460 -0.159 0.000 1.331 135 Y HN 1.133 nan 8.280 nan 0.000 0.456 136 G N 0.076 108.910 108.800 0.057 0.000 2.706 136 G HA2 0.659 4.620 3.960 0.000 0.000 0.307 136 G HA3 0.659 4.620 3.960 0.000 0.000 0.307 136 G C -1.232 173.826 174.900 0.264 0.000 1.307 136 G CA -0.372 44.773 45.100 0.074 0.000 0.790 136 G HN 1.227 nan 8.290 nan 0.000 0.503 137 T N -2.611 112.210 114.554 0.446 0.000 2.716 137 T HA 0.688 5.038 4.350 0.000 0.000 0.286 137 T C -0.293 174.767 174.700 0.600 0.000 1.052 137 T CA -0.561 61.775 62.100 0.393 0.000 1.024 137 T CB 1.406 70.475 68.868 0.336 0.000 1.349 137 T HN 0.989 nan 8.240 nan 0.000 0.525 138 L N 0.597 122.070 121.223 0.416 0.000 2.470 138 L HA 0.596 4.936 4.340 0.000 0.000 0.243 138 L C -0.233 176.798 176.870 0.269 0.000 1.227 138 L CA 0.232 55.300 54.840 0.381 0.000 0.824 138 L CB 0.059 42.282 42.059 0.274 0.000 1.175 138 L HN 0.770 nan 8.230 nan 0.000 0.503 139 D N -0.931 119.588 120.400 0.198 0.000 2.392 139 D HA 0.364 5.004 4.640 0.000 0.000 0.246 139 D C -0.013 176.344 176.300 0.095 0.000 1.013 139 D CA 0.257 54.316 54.000 0.098 0.000 0.993 139 D CB 1.859 42.717 40.800 0.096 0.000 1.219 139 D HN 0.617 nan 8.370 nan 0.000 0.538 140 S N -0.758 114.972 115.700 0.049 0.000 3.419 140 S HA -0.135 4.335 4.470 0.000 0.000 0.350 140 S C 0.491 175.154 174.600 0.104 0.000 1.128 140 S CA 0.963 59.208 58.200 0.075 0.000 0.999 140 S CB -1.235 62.031 63.200 0.110 0.000 0.923 140 S HN 0.650 nan 8.310 nan 0.000 0.522 141 G N 0.410 109.246 108.800 0.060 0.000 2.685 141 G HA2 0.602 4.562 3.960 0.000 0.000 0.298 141 G HA3 0.602 4.562 3.960 0.000 0.000 0.298 141 G C 0.658 175.560 174.900 0.005 0.000 1.277 141 G CA -0.014 45.093 45.100 0.010 0.000 0.986 141 G HN 0.599 nan 8.290 nan 0.000 0.487 142 S N -1.024 114.659 115.700 -0.028 0.000 2.423 142 S HA -0.115 4.355 4.470 0.000 0.000 0.231 142 S C 1.998 176.599 174.600 0.000 0.000 1.014 142 S CA 1.961 60.152 58.200 -0.015 0.000 0.965 142 S CB -0.405 62.768 63.200 -0.045 0.000 0.785 142 S HN 0.454 nan 8.310 nan 0.000 0.495 143 T N 2.276 116.831 114.554 0.001 0.000 2.737 143 T HA -0.022 4.328 4.350 0.000 0.000 0.265 143 T C 1.759 176.612 174.700 0.254 0.000 1.038 143 T CA 1.521 63.665 62.100 0.073 0.000 1.144 143 T CB -0.285 68.618 68.868 0.059 0.000 0.866 143 T HN 0.548 nan 8.240 nan 0.000 0.434 144 K N 0.818 121.336 120.400 0.197 0.000 2.026 144 K HA -0.174 4.146 4.320 0.000 0.000 0.208 144 K C 2.338 178.967 176.600 0.047 0.000 1.048 144 K CA 1.570 57.986 56.287 0.215 0.000 0.929 144 K CB -0.097 32.434 32.500 0.051 0.000 0.713 144 K HN 0.105 nan 8.250 nan 0.000 0.439 145 E N 0.239 120.422 120.200 -0.027 0.000 2.160 145 E HA -0.199 4.151 4.350 0.000 0.000 0.195 145 E C 1.616 178.117 176.600 -0.165 0.000 0.991 145 E CA 1.138 57.460 56.400 -0.131 0.000 0.810 145 E CB -0.373 29.288 29.700 -0.065 0.000 0.742 145 E HN 0.389 nan 8.360 nan 0.000 0.466 146 F N -0.356 119.459 119.950 -0.225 0.000 2.095 146 F HA -0.194 4.334 4.527 0.000 0.000 0.298 146 F C 1.605 177.139 175.800 -0.444 0.000 1.104 146 F CA 1.574 59.360 58.000 -0.355 0.000 1.232 146 F CB -0.403 38.306 39.000 -0.484 0.000 0.987 146 F HN 0.055 nan 8.300 nan 0.000 0.475 147 F N 0.283 120.068 119.950 -0.276 0.000 2.293 147 F HA 0.021 4.548 4.527 0.001 0.000 0.297 147 F C 2.651 177.968 175.800 -0.805 0.000 1.089 147 F CA 1.362 59.161 58.000 -0.334 0.000 1.377 147 F CB -0.779 38.306 39.000 0.141 0.000 1.051 147 F HN -0.129 nan 8.300 nan 0.000 0.511 148 R N 0.311 120.146 120.500 -1.108 0.000 2.120 148 R HA -0.109 4.232 4.340 0.000 0.000 0.234 148 R C 2.014 177.847 176.300 -0.779 0.000 1.123 148 R CA 1.221 56.320 56.100 -1.668 0.000 0.975 148 R CB 0.020 29.620 30.300 -1.167 0.000 0.866 148 R HN 0.053 nan 8.270 nan 0.000 0.446 149 R N -0.663 119.519 120.500 -0.530 0.000 2.282 149 R HA 0.173 4.513 4.340 0.000 0.000 0.195 149 R C 0.854 176.966 176.300 -0.314 0.000 0.909 149 R CA 0.426 56.324 56.100 -0.338 0.000 1.039 149 R CB 0.090 30.236 30.300 -0.257 0.000 1.015 149 R HN 0.229 nan 8.270 nan 0.000 0.513 150 S N 1.143 116.582 115.700 -0.435 0.000 2.537 150 S HA 0.241 4.712 4.470 0.000 0.000 0.286 150 S C 1.292 175.810 174.600 -0.138 0.000 1.299 150 S CA 0.735 58.717 58.200 -0.364 0.000 1.067 150 S CB 0.977 63.873 63.200 -0.508 0.000 0.864 150 S HN 0.547 nan 8.310 nan 0.000 0.494 151 K N 4.673 125.015 120.400 -0.096 0.000 2.358 151 K HA 0.317 4.637 4.320 0.000 0.000 0.197 151 K C 0.590 177.170 176.600 -0.034 0.000 1.025 151 K CA 0.039 56.300 56.287 -0.043 0.000 1.104 151 K CB -0.127 nan 32.500 nan 0.000 0.855 151 K HN 0.757 nan 8.250 nan 0.000 0.531 152 I N 2.222 122.763 120.570 -0.047 0.000 2.581 152 I HA 0.085 4.255 4.170 0.000 0.000 0.285 152 I C 2.037 178.085 176.117 -0.115 0.000 1.129 152 I CA -0.063 61.157 61.300 -0.133 0.000 1.397 152 I CB -0.111 37.701 38.000 -0.314 0.000 1.399 152 I HN 0.360 nan 8.210 nan 0.000 0.537 153 A N 7.232 129.993 122.820 -0.098 0.000 1.906 153 A HA -0.231 4.089 4.320 0.000 0.000 0.222 153 A C 2.231 179.804 177.584 -0.019 0.000 1.282 153 A CA 2.671 54.682 52.037 -0.045 0.000 0.675 153 A CB -0.886 18.081 19.000 -0.054 0.000 0.838 153 A HN 0.589 nan 8.150 nan 0.000 0.469 154 V N -1.171 118.673 119.914 -0.118 0.000 2.295 154 V HA -0.235 3.886 4.120 0.000 0.000 0.246 154 V C 2.380 178.601 176.094 0.212 0.000 1.049 154 V CA 2.188 64.469 62.300 -0.032 0.000 1.024 154 V CB -1.034 30.692 31.823 -0.161 0.000 0.648 154 V HN 0.551 nan 8.190 nan 0.000 0.447 155 F N 0.733 120.793 119.950 0.184 0.000 2.234 155 F HA -0.089 4.438 4.527 0.000 0.000 0.299 155 F C 2.239 178.245 175.800 0.343 0.000 1.087 155 F CA 1.331 59.516 58.000 0.307 0.000 1.340 155 F CB -1.087 37.967 39.000 0.089 0.000 1.031 155 F HN 0.309 nan 8.300 nan 0.000 0.500 156 D N 0.164 120.784 120.400 0.368 0.000 2.183 156 D HA -0.153 4.487 4.640 0.000 0.000 0.203 156 D C 2.172 178.682 176.300 0.351 0.000 0.969 156 D CA 1.011 55.210 54.000 0.333 0.000 0.842 156 D CB -0.065 40.848 40.800 0.188 0.000 0.957 156 D HN 0.167 nan 8.370 nan 0.000 0.484 157 K N -0.587 119.982 120.400 0.281 0.000 2.155 157 K HA -0.039 4.281 4.320 0.000 0.000 0.203 157 K C 2.025 178.815 176.600 0.317 0.000 1.052 157 K CA 0.710 57.140 56.287 0.238 0.000 0.948 157 K CB -0.001 32.599 32.500 0.167 0.000 0.728 157 K HN 0.191 nan 8.250 nan 0.000 0.448 158 M N -0.471 119.385 119.600 0.426 0.000 2.254 158 M HA -0.143 4.338 4.480 0.000 0.000 0.265 158 M C 1.909 178.501 176.300 0.487 0.000 1.066 158 M CA 1.131 56.746 55.300 0.526 0.000 1.123 158 M CB -0.225 32.697 32.600 0.536 0.000 1.388 158 M HN 0.398 nan 8.290 nan 0.000 0.425 159 W N 1.422 122.901 121.300 0.298 0.000 2.418 159 W HA -0.161 4.499 4.660 0.000 0.000 0.292 159 W C 2.117 178.729 176.519 0.156 0.000 1.213 159 W CA 1.899 59.382 57.345 0.229 0.000 1.283 159 W CB -0.246 29.373 29.460 0.264 0.000 1.119 159 W HN 0.329 nan 8.180 nan 0.000 0.542 160 T N -1.595 112.986 114.554 0.044 0.000 2.833 160 T HA -0.336 4.014 4.350 0.000 0.000 0.269 160 T C 1.581 176.196 174.700 -0.143 0.000 1.054 160 T CA 1.595 63.629 62.100 -0.110 0.000 1.135 160 T CB -1.180 67.721 68.868 0.056 0.000 0.869 160 T HN 0.350 nan 8.240 nan 0.000 0.466 161 Y N 1.746 121.955 120.300 -0.152 0.000 2.176 161 Y HA 0.225 4.776 4.550 0.000 0.000 0.291 161 Y C 2.421 178.125 175.900 -0.326 0.000 1.122 161 Y CA 0.780 58.758 58.100 -0.204 0.000 1.128 161 Y CB -0.464 37.890 38.460 -0.178 0.000 1.005 161 Y HN 0.082 nan 8.280 nan 0.000 0.509 162 M N 0.532 119.666 119.600 -0.777 0.000 2.108 162 M HA -0.218 4.262 4.480 0.000 0.000 0.261 162 M C 2.585 178.457 176.300 -0.713 0.000 1.066 162 M CA 2.252 57.002 55.300 -0.917 0.000 1.107 162 M CB -0.644 31.703 32.600 -0.422 0.000 1.356 162 M HN 0.399 nan 8.290 nan 0.000 0.406 163 R N 0.364 120.402 120.500 -0.769 0.000 2.080 163 R HA -0.082 4.258 4.340 0.000 0.000 0.236 163 R C 1.883 177.967 176.300 -0.360 0.000 1.137 163 R CA 2.330 58.020 56.100 -0.683 0.000 0.943 163 R CB -1.792 27.884 30.300 -1.040 0.000 0.846 163 R HN 0.447 nan 8.270 nan 0.000 0.431 164 S N 0.115 115.601 115.700 -0.357 0.000 2.605 164 S HA 0.480 4.950 4.470 0.000 0.000 0.217 164 S C 0.775 175.223 174.600 -0.254 0.000 0.958 164 S CA 0.048 58.109 58.200 -0.231 0.000 0.919 164 S CB 0.014 63.117 63.200 -0.161 0.000 0.780 164 S HN 0.912 nan 8.310 nan 0.000 0.507 165 A N 2.300 124.866 122.820 -0.424 0.000 2.546 165 A HA 0.277 4.597 4.320 0.000 0.000 0.243 165 A C 0.257 177.683 177.584 -0.263 0.000 1.063 165 A CA 0.311 52.072 52.037 -0.460 0.000 0.757 165 A CB 0.201 18.695 19.000 -0.844 0.000 0.991 165 A HN 0.162 nan 8.150 nan 0.000 0.503 166 E N 2.526 122.627 120.200 -0.165 0.000 2.216 166 E HA 0.470 4.821 4.350 0.000 0.000 0.260 166 E C -2.239 174.315 176.600 -0.077 0.000 0.880 166 E CA -1.279 55.058 56.400 -0.104 0.000 0.765 166 E CB 1.213 30.872 29.700 -0.069 0.000 1.174 166 E HN 0.616 nan 8.360 nan 0.000 0.417 167 P HA 0.157 nan 4.420 nan 0.000 0.279 167 P C -0.310 176.912 177.300 -0.129 0.000 1.282 167 P CA -0.620 62.430 63.100 -0.084 0.000 0.788 167 P CB 0.502 32.161 31.700 -0.067 0.000 1.139 168 S N -0.179 115.461 115.700 -0.101 0.000 2.575 168 S HA 0.020 4.491 4.470 0.000 0.000 0.295 168 S C 1.046 175.525 174.600 -0.202 0.000 1.267 168 S CA -0.324 57.803 58.200 -0.121 0.000 1.074 168 S CB -0.331 62.889 63.200 0.032 0.000 0.829 168 S HN 0.313 nan 8.310 nan 0.000 0.497 169 V N 3.868 123.519 119.914 -0.438 0.000 3.623 169 V HA 0.368 4.488 4.120 0.000 0.000 0.271 169 V C 0.243 176.203 176.094 -0.223 0.000 1.248 169 V CA -0.037 62.069 62.300 -0.324 0.000 1.156 169 V CB -1.258 30.307 31.823 -0.431 0.000 0.870 169 V HN 0.635 nan 8.190 nan 0.000 0.453 170 F N 1.808 121.807 119.950 0.081 0.000 2.375 170 F HA 0.663 5.190 4.527 0.000 0.000 0.333 170 F C 0.355 176.221 175.800 0.110 0.000 1.104 170 F CA -0.882 57.202 58.000 0.139 0.000 1.149 170 F CB 1.344 40.409 39.000 0.109 0.000 1.190 170 F HN 0.036 nan 8.300 nan 0.000 0.533 171 V N 0.001 120.126 119.914 0.352 0.000 2.960 171 V HA 0.595 4.715 4.120 0.000 0.000 0.315 171 V C 0.581 176.793 176.094 0.196 0.000 1.087 171 V CA -0.940 61.474 62.300 0.191 0.000 0.982 171 V CB 1.669 33.546 31.823 0.091 0.000 1.039 171 V HN 0.623 nan 8.190 nan 0.000 0.437 172 R N 0.434 121.011 120.500 0.127 0.000 2.119 172 R HA 0.232 4.572 4.340 0.000 0.000 0.222 172 R C 1.021 177.405 176.300 0.140 0.000 1.088 172 R CA 1.070 57.243 56.100 0.122 0.000 0.984 172 R CB -0.970 29.378 30.300 0.080 0.000 0.884 172 R HN 1.163 nan 8.270 nan 0.000 0.447 173 T N -4.962 109.670 114.554 0.129 0.000 2.864 173 T HA 0.277 4.627 4.350 0.000 0.000 0.299 173 T C 0.952 175.741 174.700 0.149 0.000 1.166 173 T CA -0.242 61.946 62.100 0.148 0.000 1.007 173 T CB 1.896 70.824 68.868 0.101 0.000 1.219 173 T HN -0.039 nan 8.240 nan 0.000 0.506 174 T N 1.340 116.014 114.554 0.199 0.000 2.720 174 T HA -0.081 4.269 4.350 0.000 0.000 0.268 174 T C 2.411 177.162 174.700 0.086 0.000 1.037 174 T CA 1.884 64.116 62.100 0.221 0.000 1.144 174 T CB -0.904 68.122 68.868 0.264 0.000 0.864 174 T HN 0.879 nan 8.240 nan 0.000 0.444 175 A N 1.372 124.238 122.820 0.077 0.000 1.917 175 A HA -0.224 4.097 4.320 0.000 0.000 0.219 175 A C 2.211 179.783 177.584 -0.020 0.000 1.182 175 A CA 2.178 54.237 52.037 0.037 0.000 0.633 175 A CB -0.686 18.339 19.000 0.042 0.000 0.819 175 A HN 0.675 nan 8.150 nan 0.000 0.448 176 E N -0.661 119.519 120.200 -0.034 0.000 2.106 176 E HA -0.067 4.283 4.350 0.000 0.000 0.192 176 E C 2.031 178.519 176.600 -0.187 0.000 0.984 176 E CA 0.981 57.334 56.400 -0.079 0.000 0.806 176 E CB -0.431 29.242 29.700 -0.044 0.000 0.750 176 E HN 0.500 nan 8.360 nan 0.000 0.458 177 G N 0.617 109.216 108.800 -0.335 0.000 2.404 177 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 177 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 177 G C 1.651 176.275 174.900 -0.461 0.000 1.174 177 G CA 0.915 45.537 45.100 -0.797 0.000 0.780 177 G HN 0.226 nan 8.290 nan 0.000 0.537 178 V N 1.708 121.472 119.914 -0.250 0.000 2.343 178 V HA -0.150 3.970 4.120 0.000 0.000 0.247 178 V C 3.329 179.411 176.094 -0.020 0.000 1.051 178 V CA 2.014 64.294 62.300 -0.035 0.000 1.036 178 V CB -0.915 30.932 31.823 0.039 0.000 0.654 178 V HN 0.479 nan 8.190 nan 0.000 0.451 179 A N 0.090 122.879 122.820 -0.051 0.000 1.877 179 A HA -0.271 4.050 4.320 0.000 0.000 0.216 179 A C 2.410 179.964 177.584 -0.051 0.000 1.186 179 A CA 2.140 54.154 52.037 -0.039 0.000 0.620 179 A CB -0.578 18.394 19.000 -0.047 0.000 0.822 179 A HN 0.493 nan 8.150 nan 0.000 0.443 180 R N -0.450 119.984 120.500 -0.109 0.000 2.081 180 R HA -0.099 4.241 4.340 0.000 0.000 0.235 180 R C 1.930 178.232 176.300 0.003 0.000 1.131 180 R CA 1.721 57.717 56.100 -0.173 0.000 0.960 180 R CB -0.425 29.590 30.300 -0.475 0.000 0.856 180 R HN 0.306 nan 8.270 nan 0.000 0.436 181 V N 0.969 120.979 119.914 0.159 0.000 2.295 181 V HA -0.259 3.861 4.120 0.000 0.000 0.246 181 V C 2.383 178.555 176.094 0.130 0.000 1.049 181 V CA 2.119 64.572 62.300 0.255 0.000 1.024 181 V CB -0.526 31.430 31.823 0.221 0.000 0.648 181 V HN 0.394 nan 8.190 nan 0.000 0.447 182 R N 0.510 121.055 120.500 0.075 0.000 2.096 182 R HA -0.113 4.227 4.340 0.000 0.000 0.235 182 R C 2.215 178.536 176.300 0.035 0.000 1.127 182 R CA 1.760 57.889 56.100 0.048 0.000 0.968 182 R CB -0.350 29.968 30.300 0.030 0.000 0.861 182 R HN 0.561 nan 8.270 nan 0.000 0.440 183 K N 0.210 120.622 120.400 0.021 0.000 2.387 183 K HA 0.164 4.484 4.320 0.000 0.000 0.198 183 K C 1.136 177.744 176.600 0.014 0.000 1.022 183 K CA 0.328 56.620 56.287 0.009 0.000 1.128 183 K CB 0.472 32.965 32.500 -0.012 0.000 0.853 183 K HN 0.018 nan 8.250 nan 0.000 0.523 184 S N 1.178 116.903 115.700 0.042 0.000 2.614 184 S HA 0.142 4.613 4.470 0.000 0.000 0.230 184 S C 0.060 174.698 174.600 0.065 0.000 0.952 184 S CA -0.135 58.099 58.200 0.057 0.000 0.949 184 S CB -0.195 63.074 63.200 0.115 0.000 0.786 184 S HN 0.634 nan 8.310 nan 0.000 0.478 185 K N 0.424 120.854 120.400 0.050 0.000 3.048 185 K HA -0.231 4.090 4.320 0.000 0.000 0.274 185 K C 0.790 177.422 176.600 0.053 0.000 1.098 185 K CA 0.386 56.699 56.287 0.044 0.000 0.807 185 K CB -2.155 30.366 32.500 0.033 0.000 1.217 185 K HN 0.607 nan 8.250 nan 0.000 0.477 186 G N 0.029 108.872 108.800 0.072 0.000 2.136 186 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 186 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 186 G C 0.476 175.426 174.900 0.084 0.000 0.989 186 G CA 0.490 45.634 45.100 0.073 0.000 0.682 186 G HN 0.187 nan 8.290 nan 0.000 0.522 187 K N -0.880 119.585 120.400 0.108 0.000 2.387 187 K HA 0.286 4.606 4.320 0.000 0.000 0.198 187 K C -0.182 176.540 176.600 0.204 0.000 1.022 187 K CA -0.211 56.148 56.287 0.119 0.000 1.128 187 K CB 0.429 32.985 32.500 0.093 0.000 0.853 187 K HN 0.577 nan 8.250 nan 0.000 0.523 188 Y N 0.290 120.632 120.300 0.070 0.000 2.386 188 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 188 Y C -1.414 174.564 175.900 0.130 0.000 1.002 188 Y CA -1.341 56.818 58.100 0.098 0.000 1.068 188 Y CB 1.473 39.972 38.460 0.066 0.000 1.203 188 Y HN -0.017 nan 8.280 nan 0.000 0.443 189 A N 5.137 127.716 122.820 -0.403 0.000 2.340 189 A HA 0.651 4.971 4.320 0.000 0.000 0.331 189 A C -2.353 174.964 177.584 -0.445 0.000 1.140 189 A CA -0.555 51.335 52.037 -0.246 0.000 0.801 189 A CB 0.803 19.741 19.000 -0.104 0.000 1.234 189 A HN 0.702 nan 8.150 nan 0.000 0.469 190 Y N 1.648 121.788 120.300 -0.267 0.000 2.364 190 Y HA 0.613 5.163 4.550 0.001 0.000 0.340 190 Y C -1.023 174.871 175.900 -0.010 0.000 0.975 190 Y CA -1.217 56.807 58.100 -0.127 0.000 1.089 190 Y CB 1.441 39.958 38.460 0.095 0.000 1.192 190 Y HN 0.561 nan 8.280 nan 0.000 0.454 191 L N 7.988 128.973 121.223 -0.396 0.000 2.257 191 L HA 0.583 4.924 4.340 0.000 0.000 0.290 191 L C -0.655 175.881 176.870 -0.556 0.000 1.044 191 L CA -0.465 54.190 54.840 -0.309 0.000 0.810 191 L CB 0.631 42.632 42.059 -0.097 0.000 1.193 191 L HN 0.669 nan 8.230 nan 0.000 0.425 192 L N -0.154 120.865 121.223 -0.341 0.000 2.502 192 L HA 0.619 4.959 4.340 0.000 0.000 0.253 192 L C -0.877 175.940 176.870 -0.087 0.000 1.070 192 L CA -1.118 53.574 54.840 -0.246 0.000 0.871 192 L CB 1.865 43.814 42.059 -0.183 0.000 1.487 192 L HN 0.348 nan 8.230 nan 0.000 0.408 193 E N 0.898 121.083 120.200 -0.026 0.000 2.376 193 E HA 0.053 4.403 4.350 0.000 0.000 0.266 193 E C 0.943 177.573 176.600 0.049 0.000 1.009 193 E CA 0.473 56.865 56.400 -0.014 0.000 0.902 193 E CB 1.331 31.059 29.700 0.047 0.000 0.972 193 E HN 0.768 nan 8.360 nan 0.000 0.439 194 S N 2.368 118.063 115.700 -0.008 0.000 2.381 194 S HA -0.320 4.150 4.470 0.000 0.000 0.230 194 S C 2.024 176.706 174.600 0.137 0.000 1.052 194 S CA 2.159 60.380 58.200 0.035 0.000 1.068 194 S CB -1.039 62.142 63.200 -0.032 0.000 0.918 194 S HN 0.750 nan 8.310 nan 0.000 0.448 195 T N -0.578 114.071 114.554 0.158 0.000 2.759 195 T HA -0.119 4.231 4.350 0.000 0.000 0.269 195 T C 1.697 176.746 174.700 0.582 0.000 1.042 195 T CA 1.621 63.917 62.100 0.327 0.000 1.140 195 T CB -0.580 68.505 68.868 0.362 0.000 0.864 195 T HN 0.357 nan 8.240 nan 0.000 0.455 196 M N 2.097 121.960 119.600 0.440 0.000 2.156 196 M HA 0.104 4.584 4.480 0.000 0.000 0.264 196 M C 2.045 178.550 176.300 0.342 0.000 1.067 196 M CA 1.230 56.764 55.300 0.391 0.000 1.131 196 M CB -1.022 31.776 32.600 0.330 0.000 1.368 196 M HN 0.176 nan 8.290 nan 0.000 0.416 197 N N 0.598 119.459 118.700 0.270 0.000 2.043 197 N HA -0.202 4.538 4.740 0.000 0.000 0.193 197 N C 1.488 177.137 175.510 0.232 0.000 1.037 197 N CA 2.106 55.284 53.050 0.215 0.000 0.851 197 N CB -0.234 38.343 38.487 0.150 0.000 1.027 197 N HN 0.585 nan 8.380 nan 0.000 0.422 198 E N -1.167 119.209 120.200 0.293 0.000 2.110 198 E HA -0.225 4.125 4.350 0.000 0.000 0.193 198 E C 1.778 178.595 176.600 0.362 0.000 0.988 198 E CA 1.009 57.616 56.400 0.345 0.000 0.804 198 E CB -0.311 29.628 29.700 0.399 0.000 0.745 198 E HN 0.497 nan 8.360 nan 0.000 0.458 199 Y N 1.661 122.097 120.300 0.227 0.000 2.114 199 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 199 Y C 2.017 177.874 175.900 -0.071 0.000 1.143 199 Y CA 1.293 59.303 58.100 -0.151 0.000 1.135 199 Y CB -0.109 38.022 38.460 -0.549 0.000 0.980 199 Y HN -0.065 nan 8.280 nan 0.000 0.499 200 I N 0.941 121.465 120.570 -0.077 0.000 2.286 200 I HA -0.276 3.894 4.170 0.000 0.000 0.248 200 I C 2.387 178.445 176.117 -0.098 0.000 1.115 200 I CA 1.770 62.985 61.300 -0.143 0.000 1.392 200 I CB -1.417 36.620 38.000 0.062 0.000 1.065 200 I HN 0.430 nan 8.210 nan 0.000 0.418 201 E N 0.565 120.770 120.200 0.007 0.000 2.267 201 E HA -0.224 4.126 4.350 0.000 0.000 0.197 201 E C 1.370 177.977 176.600 0.011 0.000 0.998 201 E CA 0.884 57.308 56.400 0.039 0.000 0.830 201 E CB 0.245 30.006 29.700 0.101 0.000 0.751 201 E HN 0.419 nan 8.360 nan 0.000 0.491 202 Q N 0.183 119.956 119.800 -0.046 0.000 2.246 202 Q HA 0.132 4.473 4.340 0.000 0.000 0.202 202 Q C -0.271 175.637 176.000 -0.154 0.000 0.883 202 Q CA 0.154 55.929 55.803 -0.047 0.000 0.952 202 Q CB 0.727 29.470 28.738 0.008 0.000 1.078 202 Q HN 0.023 nan 8.270 nan 0.000 0.493 203 R N 1.641 122.019 120.500 -0.203 0.000 2.445 203 R HA 0.281 4.621 4.340 0.000 0.000 0.308 203 R C 0.236 176.479 176.300 -0.096 0.000 0.961 203 R CA -0.412 55.565 56.100 -0.205 0.000 0.862 203 R CB 1.533 31.642 30.300 -0.319 0.000 1.144 203 R HN 0.145 nan 8.270 nan 0.000 0.447 204 K N 2.862 123.224 120.400 -0.063 0.000 2.276 204 K HA 0.199 4.519 4.320 0.000 0.000 0.259 204 K C -1.507 175.079 176.600 -0.025 0.000 1.001 204 K CA -1.123 55.146 56.287 -0.030 0.000 0.927 204 K CB 0.411 32.901 32.500 -0.017 0.000 0.969 204 K HN 0.224 nan 8.250 nan 0.000 0.490 205 P HA -0.039 nan 4.420 nan 0.000 0.250 205 P C -0.482 176.819 177.300 0.000 0.000 1.239 205 P CA 0.048 63.147 63.100 -0.002 0.000 0.756 205 P CB -0.740 30.962 31.700 0.005 0.000 1.013 206 c N 0.923 119.519 118.600 -0.006 0.000 4.167 206 c HA -0.117 4.453 4.570 0.000 0.000 0.302 206 c C 1.040 175.138 174.090 0.013 0.000 1.384 206 c CA 0.882 57.212 56.329 0.001 0.000 2.041 206 c CB -3.120 39.393 42.510 0.005 0.000 1.303 206 c HN 0.533 nan 8.230 nan 0.000 0.718 207 D N -0.480 119.930 120.400 0.017 0.000 2.462 207 D HA 0.191 4.832 4.640 0.000 0.000 0.221 207 D C 0.499 176.820 176.300 0.036 0.000 1.173 207 D CA 0.722 54.737 54.000 0.025 0.000 0.831 207 D CB 0.112 40.927 40.800 0.024 0.000 1.001 207 D HN 0.705 nan 8.370 nan 0.000 0.499 208 T N -2.233 112.345 114.554 0.040 0.000 2.907 208 T HA 0.746 5.096 4.350 0.000 0.000 0.290 208 T C -0.113 174.621 174.700 0.055 0.000 1.066 208 T CA -0.985 61.148 62.100 0.055 0.000 1.012 208 T CB 2.411 71.322 68.868 0.072 0.000 1.184 208 T HN 0.256 nan 8.240 nan 0.000 0.522 209 M N -0.139 119.499 119.600 0.063 0.000 2.490 209 M HA 0.564 5.044 4.480 0.000 0.000 0.286 209 M C -1.697 174.642 176.300 0.065 0.000 1.185 209 M CA -0.968 54.369 55.300 0.062 0.000 0.912 209 M CB 2.297 34.927 32.600 0.049 0.000 1.744 209 M HN 0.757 nan 8.290 nan 0.000 0.494 210 K N 2.694 123.135 120.400 0.069 0.000 2.205 210 K HA 0.667 4.987 4.320 0.000 0.000 0.279 210 K C -1.178 175.447 176.600 0.042 0.000 1.027 210 K CA -0.590 55.734 56.287 0.062 0.000 0.932 210 K CB 1.243 33.788 32.500 0.075 0.000 1.032 210 K HN 0.722 nan 8.250 nan 0.000 0.466 211 V N 0.325 120.256 119.914 0.029 0.000 2.735 211 V HA 0.869 4.989 4.120 0.000 0.000 0.310 211 V C 0.014 176.116 176.094 0.013 0.000 1.061 211 V CA 0.092 62.403 62.300 0.020 0.000 0.913 211 V CB 0.738 32.570 31.823 0.014 0.000 1.005 211 V HN 1.111 nan 8.190 nan 0.000 0.428 212 G N 2.115 110.923 108.800 0.013 0.000 2.829 212 G HA2 0.361 4.321 3.960 0.000 0.000 0.628 212 G HA3 0.361 4.321 3.960 0.000 0.000 0.628 212 G C 0.174 175.080 174.900 0.010 0.000 1.412 212 G CA -0.076 45.032 45.100 0.013 0.000 0.864 212 G HN 2.136 nan 8.290 nan 0.000 0.544 213 G N -0.303 108.504 108.800 0.011 0.000 2.562 213 G HA2 0.529 4.489 3.960 0.000 0.000 0.275 213 G HA3 0.529 4.489 3.960 0.000 0.000 0.275 213 G C 0.195 175.090 174.900 -0.009 0.000 1.196 213 G CA -0.189 44.911 45.100 0.001 0.000 0.908 213 G HN 0.852 nan 8.290 nan 0.000 0.524 214 N N -0.668 118.010 118.700 -0.036 0.000 2.479 214 N HA 0.049 4.790 4.740 0.000 0.000 0.257 214 N C 1.076 176.541 175.510 -0.074 0.000 1.232 214 N CA -0.524 52.479 53.050 -0.079 0.000 0.920 214 N CB 1.409 39.828 38.487 -0.114 0.000 1.105 214 N HN 0.142 nan 8.380 nan 0.000 0.444 215 L N 0.484 121.616 121.223 -0.152 0.000 2.418 215 L HA 0.054 4.394 4.340 0.000 0.000 0.218 215 L C 0.601 177.352 176.870 -0.198 0.000 1.125 215 L CA 1.152 55.906 54.840 -0.144 0.000 0.835 215 L CB -0.674 41.130 42.059 -0.426 0.000 0.953 215 L HN 0.684 nan 8.230 nan 0.000 0.454 216 D N -4.015 116.196 120.400 -0.315 0.000 2.768 216 D HA 0.322 4.962 4.640 0.000 0.000 0.327 216 D C -0.926 175.228 176.300 -0.243 0.000 1.302 216 D CA -0.652 53.181 54.000 -0.278 0.000 0.897 216 D CB 0.963 41.461 40.800 -0.502 0.000 1.420 216 D HN -0.259 nan 8.370 nan 0.000 0.494 217 S N -0.884 114.695 115.700 -0.202 0.000 2.594 217 S HA 0.732 5.202 4.470 0.000 0.000 0.296 217 S C -0.761 173.710 174.600 -0.214 0.000 1.124 217 S CA -0.876 57.208 58.200 -0.193 0.000 1.011 217 S CB 1.427 64.545 63.200 -0.136 0.000 1.016 217 S HN 0.523 nan 8.310 nan 0.000 0.485 218 K N 0.717 120.958 120.400 -0.264 0.000 2.367 218 K HA 0.898 5.218 4.320 0.000 0.000 0.272 218 K C -0.427 175.962 176.600 -0.352 0.000 1.046 218 K CA -1.307 54.808 56.287 -0.287 0.000 0.895 218 K CB 1.046 33.361 32.500 -0.308 0.000 1.512 218 K HN 0.632 nan 8.250 nan 0.000 0.433 219 G N -0.178 108.393 108.800 -0.381 0.000 2.690 219 G HA2 0.550 4.511 3.960 0.000 0.000 0.293 219 G HA3 0.550 4.511 3.960 0.000 0.000 0.293 219 G C -1.927 172.706 174.900 -0.446 0.000 1.399 219 G CA -0.510 44.321 45.100 -0.448 0.000 0.890 219 G HN 0.259 nan 8.290 nan 0.000 0.485 220 Y N -0.170 119.799 120.300 -0.552 0.000 2.334 220 Y HA 0.712 5.263 4.550 0.000 0.000 0.328 220 Y C 0.885 176.362 175.900 -0.705 0.000 1.130 220 Y CA -0.853 56.847 58.100 -0.666 0.000 1.163 220 Y CB 2.172 40.035 38.460 -0.995 0.000 1.207 220 Y HN 0.735 nan 8.280 nan 0.000 0.471 221 G N 2.174 110.969 108.800 -0.010 0.000 2.619 221 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 221 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 221 G C -1.368 173.899 174.900 0.611 0.000 1.334 221 G CA -0.951 44.337 45.100 0.314 0.000 0.934 221 G HN 0.550 nan 8.290 nan 0.000 0.476 222 I N 1.209 122.092 120.570 0.521 0.000 2.441 222 I HA 0.431 4.602 4.170 0.000 0.000 0.287 222 I C 0.762 176.969 176.117 0.150 0.000 1.049 222 I CA -0.238 61.238 61.300 0.293 0.000 1.381 222 I CB 1.500 39.600 38.000 0.166 0.000 1.409 222 I HN 0.514 nan 8.210 nan 0.000 0.523 223 A N 4.934 127.734 122.820 -0.034 0.000 2.337 223 A HA 0.846 5.166 4.320 0.000 0.000 0.329 223 A C -0.183 177.255 177.584 -0.243 0.000 1.146 223 A CA -0.410 51.435 52.037 -0.320 0.000 0.800 223 A CB 1.205 19.828 19.000 -0.628 0.000 1.220 223 A HN 0.724 nan 8.150 nan 0.000 0.472 224 T N 0.041 114.434 114.554 -0.268 0.000 2.896 224 T HA 0.790 5.141 4.350 0.000 0.000 0.297 224 T C -3.171 171.389 174.700 -0.232 0.000 1.108 224 T CA -1.960 60.017 62.100 -0.205 0.000 1.004 224 T CB 1.868 70.650 68.868 -0.142 0.000 1.159 224 T HN 0.440 nan 8.240 nan 0.000 0.499 225 P HA 0.225 nan 4.420 nan 0.000 0.272 225 P C -0.541 176.659 177.300 -0.166 0.000 1.223 225 P CA -0.516 62.463 63.100 -0.202 0.000 0.784 225 P CB 0.671 32.269 31.700 -0.171 0.000 0.923 226 K N 0.760 121.062 120.400 -0.164 0.000 2.448 226 K HA 0.245 4.566 4.320 0.000 0.000 0.278 226 K C 1.206 177.751 176.600 -0.092 0.000 1.009 226 K CA 1.141 57.355 56.287 -0.121 0.000 0.995 226 K CB -0.481 31.951 32.500 -0.113 0.000 0.917 226 K HN 0.853 nan 8.250 nan 0.000 0.481 227 G N 1.606 110.362 108.800 -0.072 0.000 2.137 227 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 227 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 227 G C 0.078 174.943 174.900 -0.059 0.000 1.002 227 G CA 0.405 45.471 45.100 -0.057 0.000 0.702 227 G HN 0.583 nan 8.290 nan 0.000 0.515 228 S N -0.120 115.537 115.700 -0.072 0.000 2.565 228 S HA 0.556 5.026 4.470 0.000 0.000 0.276 228 S C 1.768 176.333 174.600 -0.058 0.000 1.326 228 S CA 0.773 58.928 58.200 -0.075 0.000 1.045 228 S CB 1.007 64.149 63.200 -0.097 0.000 0.918 228 S HN 1.415 nan 8.310 nan 0.000 0.505 229 S N 4.353 120.019 115.700 -0.056 0.000 2.603 229 S HA 0.145 4.615 4.470 0.000 0.000 0.220 229 S C 1.273 175.852 174.600 -0.036 0.000 0.967 229 S CA 0.025 58.202 58.200 -0.038 0.000 0.920 229 S CB -0.361 62.819 63.200 -0.033 0.000 0.773 229 S HN 0.715 nan 8.310 nan 0.000 0.529 230 L N 0.490 121.678 121.223 -0.058 0.000 2.470 230 L HA 0.299 4.639 4.340 0.000 0.000 0.219 230 L C 2.732 179.590 176.870 -0.021 0.000 1.071 230 L CA 0.525 55.334 54.840 -0.052 0.000 0.850 230 L CB -0.837 41.143 42.059 -0.132 0.000 1.040 230 L HN 0.475 nan 8.230 nan 0.000 0.475 231 G N 0.945 109.724 108.800 -0.035 0.000 2.553 231 G HA2 -0.426 3.534 3.960 0.000 0.000 0.218 231 G HA3 -0.426 3.534 3.960 0.000 0.000 0.218 231 G C 1.268 176.171 174.900 0.006 0.000 1.195 231 G CA 1.554 46.642 45.100 -0.021 0.000 0.779 231 G HN 0.382 nan 8.290 nan 0.000 0.577 232 N N 1.193 119.897 118.700 0.006 0.000 2.043 232 N HA -0.043 4.697 4.740 0.000 0.000 0.193 232 N C 2.419 177.947 175.510 0.028 0.000 1.037 232 N CA 2.247 55.306 53.050 0.016 0.000 0.851 232 N CB -0.558 37.936 38.487 0.012 0.000 1.027 232 N HN 0.298 nan 8.380 nan 0.000 0.422 233 A N -0.053 122.790 122.820 0.038 0.000 1.908 233 A HA -0.084 4.237 4.320 0.000 0.000 0.218 233 A C 2.472 180.095 177.584 0.065 0.000 1.181 233 A CA 1.758 53.830 52.037 0.057 0.000 0.627 233 A CB -0.977 18.073 19.000 0.083 0.000 0.818 233 A HN 0.211 nan 8.150 nan 0.000 0.445 234 V N 0.824 120.781 119.914 0.072 0.000 2.407 234 V HA -0.258 3.863 4.120 0.000 0.000 0.248 234 V C 2.436 178.563 176.094 0.054 0.000 1.055 234 V CA 2.302 64.647 62.300 0.075 0.000 1.049 234 V CB -1.108 30.758 31.823 0.072 0.000 0.662 234 V HN 0.776 nan 8.190 nan 0.000 0.455 235 N N 0.430 119.159 118.700 0.049 0.000 2.084 235 N HA -0.146 4.594 4.740 0.000 0.000 0.190 235 N C 1.664 177.194 175.510 0.034 0.000 1.030 235 N CA 1.671 54.752 53.050 0.051 0.000 0.849 235 N CB -0.291 38.224 38.487 0.045 0.000 1.012 235 N HN 0.446 nan 8.380 nan 0.000 0.423 236 L N -0.401 120.836 121.223 0.024 0.000 2.141 236 L HA -0.030 4.311 4.340 0.000 0.000 0.209 236 L C 2.417 179.276 176.870 -0.019 0.000 1.094 236 L CA 1.025 55.870 54.840 0.008 0.000 0.763 236 L CB -0.661 41.405 42.059 0.012 0.000 0.908 236 L HN 0.243 nan 8.230 nan 0.000 0.437 237 A N -0.068 122.740 122.820 -0.021 0.000 1.902 237 A HA -0.133 4.187 4.320 0.000 0.000 0.217 237 A C 2.351 179.877 177.584 -0.096 0.000 1.181 237 A CA 1.614 53.599 52.037 -0.088 0.000 0.623 237 A CB -0.747 18.228 19.000 -0.041 0.000 0.818 237 A HN 0.175 nan 8.150 nan 0.000 0.443 238 V N 0.164 120.067 119.914 -0.018 0.000 2.343 238 V HA -0.259 3.861 4.120 0.000 0.000 0.247 238 V C 2.572 178.677 176.094 0.017 0.000 1.051 238 V CA 1.956 64.270 62.300 0.023 0.000 1.036 238 V CB -0.746 31.139 31.823 0.103 0.000 0.654 238 V HN 0.562 nan 8.190 nan 0.000 0.451 239 L N -0.283 120.946 121.223 0.009 0.000 2.017 239 L HA -0.207 4.133 4.340 0.000 0.000 0.208 239 L C 2.597 179.454 176.870 -0.023 0.000 1.073 239 L CA 1.985 56.828 54.840 0.004 0.000 0.745 239 L CB -0.642 41.420 42.059 0.005 0.000 0.894 239 L HN 0.308 nan 8.230 nan 0.000 0.432 240 K N 0.724 121.088 120.400 -0.060 0.000 2.032 240 K HA -0.204 4.116 4.320 0.000 0.000 0.209 240 K C 2.158 178.696 176.600 -0.104 0.000 1.048 240 K CA 1.489 57.719 56.287 -0.094 0.000 0.927 240 K CB -0.147 32.252 32.500 -0.167 0.000 0.712 240 K HN 0.203 nan 8.250 nan 0.000 0.441 241 L N 0.911 122.053 121.223 -0.135 0.000 2.083 241 L HA -0.210 4.131 4.340 0.000 0.000 0.209 241 L C 2.409 179.268 176.870 -0.018 0.000 1.083 241 L CA 1.385 56.168 54.840 -0.095 0.000 0.752 241 L CB -0.607 41.393 42.059 -0.100 0.000 0.899 241 L HN 0.361 nan 8.230 nan 0.000 0.433 242 N N 0.353 119.058 118.700 0.008 0.000 2.142 242 N HA -0.199 4.541 4.740 0.000 0.000 0.186 242 N C 1.741 177.263 175.510 0.020 0.000 1.023 242 N CA 1.400 54.472 53.050 0.037 0.000 0.852 242 N CB 0.055 38.572 38.487 0.050 0.000 0.998 242 N HN 0.278 nan 8.380 nan 0.000 0.424 243 E N -0.376 119.827 120.200 0.005 0.000 2.204 243 E HA -0.145 4.206 4.350 0.000 0.000 0.194 243 E C 1.681 178.284 176.600 0.005 0.000 0.989 243 E CA 0.780 57.182 56.400 0.003 0.000 0.824 243 E CB -0.031 29.667 29.700 -0.003 0.000 0.756 243 E HN 0.585 nan 8.360 nan 0.000 0.477 244 Q N -0.878 118.922 119.800 0.000 0.000 2.435 244 Q HA 0.024 4.364 4.340 0.000 0.000 0.207 244 Q C 1.259 177.270 176.000 0.018 0.000 0.956 244 Q CA 0.589 56.397 55.803 0.008 0.000 0.917 244 Q CB 0.585 29.327 28.738 0.006 0.000 0.997 244 Q HN 0.407 nan 8.270 nan 0.000 0.497 245 G N 0.703 109.516 108.800 0.023 0.000 2.175 245 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 245 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 245 G C 0.625 175.552 174.900 0.044 0.000 0.982 245 G CA 0.263 45.383 45.100 0.034 0.000 0.641 245 G HN 0.350 nan 8.290 nan 0.000 0.527 246 L N 0.746 121.991 121.223 0.036 0.000 2.042 246 L HA 0.010 4.350 4.340 0.000 0.000 0.210 246 L C 2.758 179.661 176.870 0.054 0.000 1.076 246 L CA 2.754 57.615 54.840 0.036 0.000 0.749 246 L CB -0.868 41.201 42.059 0.016 0.000 0.893 246 L HN 0.500 nan 8.230 nan 0.000 0.432 247 L N -0.302 120.964 121.223 0.072 0.000 2.079 247 L HA -0.247 4.093 4.340 0.000 0.000 0.210 247 L C 2.351 179.335 176.870 0.190 0.000 1.081 247 L CA 1.479 56.404 54.840 0.143 0.000 0.752 247 L CB -0.725 41.447 42.059 0.189 0.000 0.896 247 L HN 0.313 nan 8.230 nan 0.000 0.433 248 D N -0.005 120.472 120.400 0.129 0.000 2.149 248 D HA -0.175 4.466 4.640 0.000 0.000 0.201 248 D C 2.077 178.458 176.300 0.136 0.000 0.972 248 D CA 0.940 55.012 54.000 0.119 0.000 0.835 248 D CB 0.027 40.873 40.800 0.077 0.000 0.966 248 D HN 0.304 nan 8.370 nan 0.000 0.476 249 K N 1.125 121.593 120.400 0.113 0.000 2.026 249 K HA -0.115 4.205 4.320 0.000 0.000 0.208 249 K C 2.307 178.997 176.600 0.151 0.000 1.048 249 K CA 0.767 57.117 56.287 0.105 0.000 0.929 249 K CB -0.137 32.406 32.500 0.070 0.000 0.713 249 K HN 0.082 nan 8.250 nan 0.000 0.439 250 L N 0.889 122.221 121.223 0.182 0.000 2.083 250 L HA -0.167 4.174 4.340 0.000 0.000 0.209 250 L C 2.756 179.969 176.870 0.572 0.000 1.083 250 L CA 1.420 56.436 54.840 0.293 0.000 0.752 250 L CB -0.416 41.675 42.059 0.052 0.000 0.899 250 L HN 0.292 nan 8.230 nan 0.000 0.433 251 K N 0.152 120.859 120.400 0.512 0.000 2.097 251 K HA -0.155 4.165 4.320 0.000 0.000 0.205 251 K C 1.951 178.809 176.600 0.430 0.000 1.050 251 K CA 1.167 57.703 56.287 0.415 0.000 0.938 251 K CB 0.080 32.558 32.500 -0.037 0.000 0.718 251 K HN 0.279 nan 8.250 nan 0.000 0.442 252 N N 1.425 120.317 118.700 0.319 0.000 2.043 252 N HA -0.216 4.524 4.740 0.000 0.000 0.193 252 N C 1.658 177.322 175.510 0.256 0.000 1.037 252 N CA 1.271 54.515 53.050 0.322 0.000 0.851 252 N CB -0.258 38.359 38.487 0.217 0.000 1.027 252 N HN 0.279 nan 8.380 nan 0.000 0.422 253 K N 0.059 120.546 120.400 0.146 0.000 2.044 253 K HA -0.173 4.147 4.320 0.000 0.000 0.210 253 K C 1.661 178.142 176.600 -0.198 0.000 1.049 253 K CA 1.594 57.821 56.287 -0.099 0.000 0.927 253 K CB -0.192 32.151 32.500 -0.261 0.000 0.713 253 K HN 0.231 nan 8.250 nan 0.000 0.443 254 W N -1.156 120.308 121.300 0.274 0.000 2.863 254 W HA 0.074 4.734 4.660 0.000 0.000 0.258 254 W C 1.933 178.487 176.519 0.058 0.000 1.298 254 W CA -0.606 56.833 57.345 0.156 0.000 1.451 254 W CB 0.065 29.594 29.460 0.115 0.000 1.107 254 W HN 0.197 nan 8.180 nan 0.000 0.641 255 W N -2.034 119.302 121.300 0.061 0.000 2.678 255 W HA -0.014 4.646 4.660 0.001 0.000 0.282 255 W C 1.221 177.458 176.519 -0.471 0.000 1.137 255 W CA 0.879 58.072 57.345 -0.254 0.000 1.515 255 W CB -0.557 28.487 29.460 -0.693 0.000 1.101 255 W HN -0.101 nan 8.180 nan 0.000 0.564 256 Y N -0.376 120.139 120.300 0.359 0.000 2.483 256 Y HA 0.068 4.618 4.550 0.000 0.000 0.258 256 Y C 1.765 177.732 175.900 0.110 0.000 1.083 256 Y CA 0.046 58.264 58.100 0.197 0.000 1.283 256 Y CB -0.817 37.745 38.460 0.170 0.000 1.178 256 Y HN -0.243 nan 8.280 nan 0.000 0.515 257 D N 0.748 121.263 120.400 0.193 0.000 2.219 257 D HA -0.086 4.554 4.640 0.000 0.000 0.205 257 D C 1.177 177.502 176.300 0.041 0.000 0.970 257 D CA 1.305 55.357 54.000 0.086 0.000 0.851 257 D CB -0.021 40.785 40.800 0.011 0.000 0.943 257 D HN 0.314 nan 8.370 nan 0.000 0.488 258 K N 0.128 120.552 120.400 0.039 0.000 2.372 258 K HA 0.224 4.545 4.320 0.000 0.000 0.200 258 K C 0.922 177.539 176.600 0.028 0.000 1.022 258 K CA -0.248 56.053 56.287 0.022 0.000 1.125 258 K CB 1.176 33.692 32.500 0.027 0.000 0.855 258 K HN -0.052 nan 8.250 nan 0.000 0.524 259 G N 2.550 111.383 108.800 0.054 0.000 2.414 259 G HA2 -0.104 3.856 3.960 0.000 0.000 0.236 259 G HA3 -0.104 3.856 3.960 0.000 0.000 0.236 259 G C 0.030 174.942 174.900 0.020 0.000 1.293 259 G CA -0.183 44.939 45.100 0.036 0.000 0.869 259 G HN 0.390 nan 8.290 nan 0.000 0.556 260 E N 0.640 120.833 120.200 -0.012 0.000 3.167 260 E HA 0.377 4.727 4.350 0.000 0.000 0.210 260 E C -0.310 176.289 176.600 -0.001 0.000 1.004 260 E CA -0.638 55.758 56.400 -0.006 0.000 1.256 260 E CB -0.030 29.658 29.700 -0.020 0.000 1.193 260 E HN 0.304 nan 8.360 nan 0.000 0.448 261 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 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.522 42.510 0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568