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 1mxy_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 0.000 176.613 176.600 0.022 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.218 116.788 114.554 0.027 0.000 2.834 5 T HA 0.375 4.725 4.350 0.000 0.000 0.298 5 T C 0.447 175.161 174.700 0.024 0.000 0.966 5 T CA -0.267 61.863 62.100 0.050 0.000 1.141 5 T CB 0.670 69.562 68.868 0.041 0.000 0.905 5 T HN 0.543 nan 8.240 nan 0.000 0.535 6 V N 5.048 124.979 119.914 0.029 0.000 2.508 6 V HA 0.103 4.223 4.120 0.000 0.000 0.281 6 V C 0.473 176.578 176.094 0.019 0.000 1.041 6 V CA -0.500 61.756 62.300 -0.073 0.000 1.016 6 V CB 0.954 32.570 31.823 -0.345 0.000 0.984 6 V HN 0.656 nan 8.190 nan 0.000 0.478 7 V N 6.704 126.608 119.914 -0.018 0.000 2.389 7 V HA 0.193 4.313 4.120 0.000 0.000 0.264 7 V C 0.176 176.270 176.094 -0.001 0.000 1.049 7 V CA -0.269 62.037 62.300 0.010 0.000 0.932 7 V CB 1.237 33.056 31.823 -0.007 0.000 1.011 7 V HN 0.613 nan 8.190 nan 0.000 0.475 8 V N 4.537 124.479 119.914 0.047 0.000 2.383 8 V HA 0.328 4.448 4.120 0.000 0.000 0.275 8 V C 0.518 176.607 176.094 -0.010 0.000 1.036 8 V CA -0.146 62.166 62.300 0.021 0.000 0.889 8 V CB 1.666 33.537 31.823 0.080 0.000 0.985 8 V HN 0.905 nan 8.190 nan 0.000 0.459 9 T N 3.891 118.420 114.554 -0.042 0.000 2.837 9 T HA 0.605 4.955 4.350 0.000 0.000 0.285 9 T C -0.216 174.432 174.700 -0.086 0.000 0.984 9 T CA 0.059 62.122 62.100 -0.061 0.000 1.049 9 T CB 1.320 70.151 68.868 -0.061 0.000 0.947 9 T HN 0.908 nan 8.240 nan 0.000 0.472 10 T N 3.435 117.917 114.554 -0.120 0.000 2.681 10 T HA 0.690 5.040 4.350 0.000 0.000 0.296 10 T C -1.724 172.858 174.700 -0.196 0.000 1.157 10 T CA -0.674 61.334 62.100 -0.152 0.000 1.025 10 T CB 1.173 69.945 68.868 -0.160 0.000 1.441 10 T HN 0.683 nan 8.240 nan 0.000 0.504 11 I N 1.490 121.928 120.570 -0.219 0.000 2.686 11 I HA 0.523 4.693 4.170 0.000 0.000 0.295 11 I C -1.151 174.859 176.117 -0.179 0.000 1.114 11 I CA -1.246 59.909 61.300 -0.241 0.000 1.038 11 I CB 1.677 39.431 38.000 -0.411 0.000 1.238 11 I HN 0.575 nan 8.210 nan 0.000 0.420 12 L N 6.287 127.424 121.223 -0.144 0.000 2.515 12 L HA 0.260 4.600 4.340 0.000 0.000 0.281 12 L C -0.617 176.229 176.870 -0.039 0.000 1.131 12 L CA 0.428 55.213 54.840 -0.091 0.000 0.905 12 L CB -0.109 41.913 42.059 -0.061 0.000 1.246 12 L HN 0.494 nan 8.230 nan 0.000 0.463 13 E N 2.220 122.415 120.200 -0.009 0.000 2.378 13 E HA 0.232 4.582 4.350 0.000 0.000 0.282 13 E C -1.038 175.572 176.600 0.016 0.000 0.910 13 E CA -0.311 56.131 56.400 0.070 0.000 0.816 13 E CB 1.297 31.101 29.700 0.172 0.000 1.359 13 E HN 0.376 nan 8.360 nan 0.000 0.397 14 S N 5.584 121.241 115.700 -0.072 0.000 2.562 14 S HA 0.213 4.683 4.470 0.000 0.000 0.281 14 S C -1.825 172.344 174.600 -0.719 0.000 1.333 14 S CA -0.693 57.323 58.200 -0.307 0.000 1.052 14 S CB 0.819 63.956 63.200 -0.105 0.000 0.884 14 S HN 0.504 nan 8.310 nan 0.000 0.506 15 P HA 0.186 nan 4.420 nan 0.000 0.259 15 P C -0.104 176.636 177.300 -0.933 0.000 1.530 15 P CA -0.025 62.389 63.100 -1.143 0.000 1.022 15 P CB 0.005 30.816 31.700 -1.482 0.000 1.514 16 Y N 0.218 120.259 120.300 -0.432 0.000 2.153 16 Y HA 0.014 4.564 4.550 0.000 0.000 0.289 16 Y C 1.451 177.178 175.900 -0.289 0.000 1.127 16 Y CA 1.073 59.018 58.100 -0.259 0.000 1.131 16 Y CB -0.273 38.108 38.460 -0.133 0.000 0.995 16 Y HN -0.249 nan 8.280 nan 0.000 0.505 17 V N 1.287 121.139 119.914 -0.103 0.000 2.612 17 V HA 0.388 4.508 4.120 0.000 0.000 0.301 17 V C -0.722 175.304 176.094 -0.114 0.000 1.059 17 V CA -0.857 61.358 62.300 -0.141 0.000 0.886 17 V CB 1.608 33.336 31.823 -0.158 0.000 1.007 17 V HN 0.086 nan 8.190 nan 0.000 0.426 18 M N 4.283 123.841 119.600 -0.071 0.000 2.531 18 M HA 0.618 5.098 4.480 0.000 0.000 0.286 18 M C -0.784 175.577 176.300 0.101 0.000 1.232 18 M CA -0.558 54.738 55.300 -0.007 0.000 0.877 18 M CB 2.706 35.280 32.600 -0.044 0.000 1.726 18 M HN 0.382 nan 8.290 nan 0.000 0.463 19 M N 1.927 121.561 119.600 0.056 0.000 2.217 19 M HA 0.281 4.762 4.480 0.000 0.000 0.354 19 M C -0.006 176.290 176.300 -0.007 0.000 1.225 19 M CA 0.013 55.295 55.300 -0.030 0.000 1.137 19 M CB 0.617 32.999 32.600 -0.364 0.000 1.576 19 M HN 0.547 nan 8.290 nan 0.000 0.461 20 K N 1.718 122.151 120.400 0.055 0.000 2.286 20 K HA 0.055 4.375 4.320 0.000 0.000 0.256 20 K C 1.402 178.127 176.600 0.208 0.000 0.999 20 K CA 0.211 56.570 56.287 0.120 0.000 0.908 20 K CB 0.322 32.882 32.500 0.101 0.000 0.981 20 K HN 0.707 nan 8.250 nan 0.000 0.500 21 K N 1.701 122.198 120.400 0.162 0.000 2.032 21 K HA -0.149 4.172 4.320 0.000 0.000 0.209 21 K C 1.155 177.845 176.600 0.150 0.000 1.048 21 K CA 2.146 58.531 56.287 0.163 0.000 0.927 21 K CB -0.934 nan 32.500 nan 0.000 0.712 21 K HN 0.843 nan 8.250 nan 0.000 0.441 22 N N 0.936 119.678 118.700 0.070 0.000 2.378 22 N HA -0.079 4.661 4.740 0.000 0.000 0.243 22 N C 1.052 176.503 175.510 -0.099 0.000 1.137 22 N CA 0.379 53.402 53.050 -0.046 0.000 0.862 22 N CB -0.580 37.891 38.487 -0.027 0.000 1.116 22 N HN 0.738 nan 8.380 nan 0.000 0.499 23 H N -0.703 118.344 119.070 -0.038 0.000 2.426 23 H HA -0.141 4.415 4.556 0.000 0.000 0.298 23 H C 1.522 176.806 175.328 -0.074 0.000 1.107 23 H CA 1.827 57.828 56.048 -0.079 0.000 1.298 23 H CB -0.789 28.915 29.762 -0.097 0.000 1.377 23 H HN 0.491 nan 8.280 nan 0.000 0.519 24 E N 1.496 121.375 120.200 -0.535 0.000 2.209 24 E HA 0.004 4.354 4.350 0.000 0.000 0.196 24 E C 2.348 178.863 176.600 -0.142 0.000 0.993 24 E CA 2.221 58.448 56.400 -0.288 0.000 0.819 24 E CB -0.922 nan 29.700 nan 0.000 0.745 24 E HN 0.786 nan 8.360 nan 0.000 0.477 25 M N -0.210 119.315 119.600 -0.126 0.000 2.419 25 M HA 0.634 5.114 4.480 0.000 0.000 0.252 25 M C 0.780 177.044 176.300 -0.058 0.000 1.143 25 M CA 0.157 55.411 55.300 -0.077 0.000 0.985 25 M CB -0.561 31.999 32.600 -0.067 0.000 1.489 25 M HN 0.261 nan 8.290 nan 0.000 0.484 26 L N -0.685 120.500 121.223 -0.062 0.000 2.303 26 L HA 0.819 5.159 4.340 0.000 0.000 0.266 26 L C -0.174 176.657 176.870 -0.064 0.000 1.011 26 L CA -1.077 53.730 54.840 -0.056 0.000 0.818 26 L CB 2.095 44.121 42.059 -0.056 0.000 1.326 26 L HN 0.267 nan 8.230 nan 0.000 0.435 27 E N -0.766 119.396 120.200 -0.062 0.000 2.392 27 E HA 0.664 5.014 4.350 0.000 0.000 0.269 27 E C 0.083 176.645 176.600 -0.064 0.000 0.924 27 E CA -0.144 56.220 56.400 -0.059 0.000 0.784 27 E CB 1.766 31.443 29.700 -0.038 0.000 1.292 27 E HN 1.067 nan 8.360 nan 0.000 0.447 28 G N 1.783 110.555 108.800 -0.047 0.000 2.614 28 G HA2 -0.388 3.572 3.960 0.000 0.000 0.303 28 G HA3 -0.388 3.572 3.960 0.000 0.000 0.303 28 G C 0.726 175.620 174.900 -0.009 0.000 1.270 28 G CA 0.686 45.774 45.100 -0.020 0.000 0.988 28 G HN 0.589 nan 8.290 nan 0.000 0.551 29 N N 1.380 120.089 118.700 0.016 0.000 2.381 29 N HA -0.033 4.707 4.740 0.000 0.000 0.182 29 N C 1.888 177.435 175.510 0.061 0.000 1.025 29 N CA 1.359 54.470 53.050 0.102 0.000 0.888 29 N CB -0.212 38.283 38.487 0.013 0.000 0.965 29 N HN 0.581 nan 8.380 nan 0.000 0.438 30 E N 0.852 121.039 120.200 -0.021 0.000 2.338 30 E HA -0.071 4.279 4.350 0.000 0.000 0.197 30 E C 1.574 178.122 176.600 -0.087 0.000 1.007 30 E CA 0.323 56.708 56.400 -0.026 0.000 0.849 30 E CB -0.064 29.618 29.700 -0.029 0.000 0.774 30 E HN 0.440 nan 8.360 nan 0.000 0.506 31 R N -0.379 119.968 120.500 -0.255 0.000 2.237 31 R HA -0.049 4.291 4.340 0.000 0.000 0.219 31 R C 0.216 176.233 176.300 -0.472 0.000 1.080 31 R CA 0.654 56.500 56.100 -0.424 0.000 0.995 31 R CB 0.049 29.918 30.300 -0.719 0.000 0.875 31 R HN 0.108 nan 8.270 nan 0.000 0.462 32 Y N 0.236 120.557 120.300 0.035 0.000 2.549 32 Y HA 0.342 4.892 4.550 0.000 0.000 0.339 32 Y C 0.147 176.058 175.900 0.019 0.000 1.053 32 Y CA -1.560 56.547 58.100 0.011 0.000 1.105 32 Y CB 1.286 39.743 38.460 -0.005 0.000 1.258 32 Y HN -0.021 nan 8.280 nan 0.000 0.478 33 E N 0.000 120.292 120.200 0.153 0.000 2.430 33 E HA 0.804 5.154 4.350 0.000 0.000 0.279 33 E C -0.780 175.658 176.600 -0.270 0.000 1.003 33 E CA -1.145 55.290 56.400 0.058 0.000 0.801 33 E CB 2.558 32.380 29.700 0.202 0.000 1.313 33 E HN 0.944 nan 8.360 nan 0.000 0.459 34 G N 0.097 108.466 108.800 -0.718 0.000 2.369 34 G HA2 -0.111 3.850 3.960 0.000 0.000 0.307 34 G HA3 -0.111 3.850 3.960 0.000 0.000 0.307 34 G C -0.630 173.552 174.900 -1.196 0.000 1.327 34 G CA -0.302 43.894 45.100 -1.508 0.000 0.963 34 G HN 0.602 nan 8.290 nan 0.000 0.590 35 Y N 0.005 119.518 120.300 -1.313 0.000 2.097 35 Y HA -0.136 4.414 4.550 0.000 0.000 0.282 35 Y C 2.991 178.812 175.900 -0.132 0.000 1.152 35 Y CA 3.073 60.895 58.100 -0.463 0.000 1.136 35 Y CB -0.512 37.905 38.460 -0.071 0.000 0.975 35 Y HN 0.558 nan 8.280 nan 0.000 0.498 36 C N -1.033 118.409 119.300 0.236 0.000 2.446 36 C HA -0.069 4.391 4.460 0.000 0.000 0.279 36 C C 2.798 177.769 174.990 -0.033 0.000 1.366 36 C CA 0.808 59.898 59.018 0.121 0.000 1.763 36 C CB -1.179 26.627 27.740 0.110 0.000 1.929 36 C HN 0.495 nan 8.230 nan 0.000 0.509 37 V N 1.189 121.069 119.914 -0.057 0.000 2.358 37 V HA -0.177 3.943 4.120 0.000 0.000 0.246 37 V C 2.094 178.197 176.094 0.016 0.000 1.047 37 V CA 2.143 64.444 62.300 0.001 0.000 1.035 37 V CB -0.602 31.235 31.823 0.023 0.000 0.658 37 V HN 0.450 nan 8.190 nan 0.000 0.452 38 D N -0.142 120.255 120.400 -0.005 0.000 2.117 38 D HA -0.121 4.519 4.640 0.000 0.000 0.198 38 D C 1.937 178.193 176.300 -0.074 0.000 0.982 38 D CA 0.968 54.979 54.000 0.019 0.000 0.828 38 D CB -0.288 40.568 40.800 0.093 0.000 0.967 38 D HN 0.318 nan 8.370 nan 0.000 0.464 39 L N 1.024 122.147 121.223 -0.166 0.000 2.046 39 L HA -0.074 4.266 4.340 0.000 0.000 0.208 39 L C 2.104 178.867 176.870 -0.177 0.000 1.077 39 L CA 1.755 56.469 54.840 -0.209 0.000 0.747 39 L CB -0.852 41.032 42.059 -0.293 0.000 0.896 39 L HN -0.021 nan 8.230 nan 0.000 0.432 40 A N -0.515 122.198 122.820 -0.178 0.000 1.908 40 A HA -0.145 4.175 4.320 0.000 0.000 0.218 40 A C 2.452 179.797 177.584 -0.398 0.000 1.181 40 A CA 1.967 53.830 52.037 -0.290 0.000 0.627 40 A CB -1.180 17.654 19.000 -0.276 0.000 0.818 40 A HN 0.587 nan 8.150 nan 0.000 0.445 41 A N -0.587 122.129 122.820 -0.174 0.000 1.902 41 A HA -0.135 4.186 4.320 0.000 0.000 0.217 41 A C 1.972 179.495 177.584 -0.102 0.000 1.181 41 A CA 1.634 53.640 52.037 -0.052 0.000 0.623 41 A CB -0.425 18.624 19.000 0.083 0.000 0.818 41 A HN 0.463 nan 8.150 nan 0.000 0.443 42 E N 0.037 120.191 120.200 -0.077 0.000 2.058 42 E HA -0.173 4.177 4.350 0.000 0.000 0.194 42 E C 1.999 178.602 176.600 0.006 0.000 0.997 42 E CA 1.305 57.700 56.400 -0.010 0.000 0.801 42 E CB -0.420 29.281 29.700 0.002 0.000 0.746 42 E HN 0.734 nan 8.360 nan 0.000 0.450 43 I N 1.006 121.514 120.570 -0.103 0.000 2.252 43 I HA -0.233 3.938 4.170 0.000 0.000 0.245 43 I C 2.466 178.372 176.117 -0.352 0.000 1.102 43 I CA 1.085 62.315 61.300 -0.117 0.000 1.385 43 I CB -0.317 37.634 38.000 -0.082 0.000 1.064 43 I HN -0.012 nan 8.210 nan 0.000 0.414 44 A N 0.308 122.742 122.820 -0.642 0.000 2.015 44 A HA -0.224 4.097 4.320 0.000 0.000 0.219 44 A C 2.364 179.546 177.584 -0.670 0.000 1.163 44 A CA 1.558 52.843 52.037 -1.253 0.000 0.646 44 A CB -0.425 18.066 19.000 -0.849 0.000 0.806 44 A HN 0.341 nan 8.150 nan 0.000 0.448 45 K N -1.352 118.840 120.400 -0.346 0.000 2.076 45 K HA -0.108 4.212 4.320 0.000 0.000 0.204 45 K C 1.847 178.280 176.600 -0.279 0.000 1.051 45 K CA 1.065 57.194 56.287 -0.263 0.000 0.949 45 K CB -0.215 32.144 32.500 -0.235 0.000 0.726 45 K HN 0.626 nan 8.250 nan 0.000 0.443 46 H N -1.005 117.968 119.070 -0.162 0.000 2.470 46 H HA -0.019 4.538 4.556 0.000 0.000 0.289 46 H C 1.798 177.078 175.328 -0.079 0.000 1.033 46 H CA 1.132 57.123 56.048 -0.095 0.000 1.331 46 H CB 0.246 29.967 29.762 -0.069 0.000 1.414 46 H HN 0.291 nan 8.280 nan 0.000 0.545 47 C N -0.105 119.179 119.300 -0.026 0.000 2.799 47 C HA 0.270 4.731 4.460 0.000 0.000 0.267 47 C C 1.498 176.507 174.990 0.031 0.000 1.257 47 C CA 0.432 59.480 59.018 0.050 0.000 1.702 47 C CB -0.540 27.326 27.740 0.210 0.000 1.934 47 C HN 0.751 nan 8.230 nan 0.000 0.594 48 G N 2.153 110.880 108.800 -0.121 0.000 2.359 48 G HA2 -0.226 3.734 3.960 0.000 0.000 0.298 48 G HA3 -0.226 3.734 3.960 0.000 0.000 0.298 48 G C -0.411 174.521 174.900 0.053 0.000 1.030 48 G CA 0.617 45.681 45.100 -0.062 0.000 1.149 48 G HN 0.791 nan 8.290 nan 0.000 0.512 49 F N -1.928 118.057 119.950 0.057 0.000 2.599 49 F HA 0.855 5.383 4.527 0.000 0.000 0.311 49 F C -0.204 175.683 175.800 0.144 0.000 1.076 49 F CA -2.627 55.418 58.000 0.076 0.000 0.937 49 F CB 1.251 40.287 39.000 0.059 0.000 1.282 49 F HN 0.039 nan 8.300 nan 0.000 0.460 50 K N 1.663 122.330 120.400 0.444 0.000 2.118 50 K HA 0.499 4.819 4.320 0.000 0.000 0.264 50 K C -1.503 175.395 176.600 0.497 0.000 1.000 50 K CA -0.643 55.846 56.287 0.337 0.000 0.929 50 K CB 1.420 34.004 32.500 0.140 0.000 1.021 50 K HN 0.816 nan 8.250 nan 0.000 0.463 51 Y N -1.376 119.052 120.300 0.213 0.000 2.625 51 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 51 Y C -1.338 174.625 175.900 0.105 0.000 1.123 51 Y CA -1.424 56.785 58.100 0.181 0.000 1.046 51 Y CB 1.305 39.938 38.460 0.289 0.000 1.299 51 Y HN 0.344 nan 8.280 nan 0.000 0.464 52 K N 2.789 123.280 120.400 0.152 0.000 2.507 52 K HA 0.527 4.848 4.320 0.000 0.000 0.252 52 K C -1.870 174.825 176.600 0.159 0.000 0.943 52 K CA -0.585 55.741 56.287 0.064 0.000 0.808 52 K CB 1.271 33.795 32.500 0.040 0.000 1.142 52 K HN 0.911 nan 8.250 nan 0.000 0.426 53 L N 3.936 125.262 121.223 0.171 0.000 2.319 53 L HA 0.290 4.630 4.340 0.000 0.000 0.280 53 L C 0.312 177.216 176.870 0.057 0.000 1.099 53 L CA -0.250 54.668 54.840 0.129 0.000 0.828 53 L CB 1.128 43.265 42.059 0.129 0.000 1.150 53 L HN 0.754 nan 8.230 nan 0.000 0.442 54 T N 0.834 115.381 114.554 -0.013 0.000 2.886 54 T HA 0.568 4.919 4.350 0.000 0.000 0.292 54 T C -0.387 174.256 174.700 -0.095 0.000 1.012 54 T CA -0.864 61.222 62.100 -0.023 0.000 0.982 54 T CB 1.798 70.667 68.868 0.002 0.000 1.018 54 T HN 0.158 nan 8.240 nan 0.000 0.451 55 I N 3.341 123.853 120.570 -0.097 0.000 2.371 55 I HA 0.215 4.385 4.170 0.000 0.000 0.290 55 I C 1.110 177.181 176.117 -0.077 0.000 1.028 55 I CA -1.001 60.224 61.300 -0.125 0.000 1.345 55 I CB 1.123 39.057 38.000 -0.110 0.000 1.407 55 I HN 0.680 nan 8.210 nan 0.000 0.501 56 V N 7.778 127.635 119.914 -0.094 0.000 2.625 56 V HA 0.002 4.122 4.120 0.000 0.000 0.305 56 V C 1.642 177.709 176.094 -0.045 0.000 1.055 56 V CA 0.986 63.245 62.300 -0.068 0.000 1.209 56 V CB 0.900 32.666 31.823 -0.095 0.000 0.877 56 V HN 1.043 nan 8.190 nan 0.000 0.489 57 G N 5.163 113.951 108.800 -0.020 0.000 2.476 57 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 57 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 57 G C 0.877 175.772 174.900 -0.007 0.000 1.164 57 G CA 1.000 46.095 45.100 -0.008 0.000 0.768 57 G HN 1.040 nan 8.290 nan 0.000 0.560 58 D N -0.489 119.909 120.400 -0.003 0.000 2.340 58 D HA 0.228 4.868 4.640 0.000 0.000 0.220 58 D C 1.690 177.986 176.300 -0.006 0.000 1.039 58 D CA 0.523 54.525 54.000 0.004 0.000 0.866 58 D CB -0.699 40.113 40.800 0.020 0.000 0.913 58 D HN 0.557 nan 8.370 nan 0.000 0.523 59 G N 0.255 109.034 108.800 -0.034 0.000 2.203 59 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 59 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 59 G C 0.081 174.935 174.900 -0.076 0.000 1.012 59 G CA 0.593 45.657 45.100 -0.061 0.000 0.749 59 G HN 0.501 nan 8.290 nan 0.000 0.512 60 K N -1.778 118.586 120.400 -0.061 0.000 2.238 60 K HA 0.615 4.936 4.320 0.000 0.000 0.239 60 K C 0.668 177.214 176.600 -0.091 0.000 0.987 60 K CA -1.072 55.206 56.287 -0.016 0.000 0.857 60 K CB 1.114 33.659 32.500 0.074 0.000 1.154 60 K HN -0.000 nan 8.250 nan 0.000 0.439 61 Y N 0.382 120.717 120.300 0.059 0.000 2.153 61 Y HA 0.088 4.638 4.550 0.000 0.000 0.289 61 Y C 1.129 177.088 175.900 0.099 0.000 1.119 61 Y CA 1.085 59.220 58.100 0.058 0.000 1.116 61 Y CB 0.476 38.970 38.460 0.056 0.000 1.004 61 Y HN 0.767 nan 8.280 nan 0.000 0.501 62 G N -0.705 108.277 108.800 0.305 0.000 1.980 62 G HA2 0.487 4.447 3.960 0.000 0.000 0.198 62 G HA3 0.487 4.447 3.960 0.000 0.000 0.198 62 G C -1.711 173.426 174.900 0.394 0.000 1.587 62 G CA -0.416 44.880 45.100 0.328 0.000 0.975 62 G HN 0.416 nan 8.290 nan 0.000 0.682 63 A N 2.416 125.416 122.820 0.300 0.000 2.515 63 A HA 0.957 5.277 4.320 0.000 0.000 0.296 63 A C -0.212 177.208 177.584 -0.274 0.000 1.094 63 A CA -0.848 51.232 52.037 0.071 0.000 0.718 63 A CB 1.860 20.872 19.000 0.020 0.000 1.307 63 A HN 1.064 nan 8.150 nan 0.000 0.408 64 R N 1.140 121.176 120.500 -0.773 0.000 2.346 64 R HA 0.269 4.609 4.340 0.000 0.000 0.311 64 R C -1.071 174.955 176.300 -0.457 0.000 0.983 64 R CA -0.502 54.994 56.100 -1.007 0.000 0.880 64 R CB 0.886 30.233 30.300 -1.588 0.000 1.100 64 R HN 0.811 nan 8.270 nan 0.000 0.453 65 D N 3.615 123.828 120.400 -0.312 0.000 2.346 65 D HA 0.022 4.662 4.640 0.000 0.000 0.260 65 D C 0.766 176.972 176.300 -0.157 0.000 1.252 65 D CA 0.206 54.104 54.000 -0.169 0.000 0.895 65 D CB 1.421 42.159 40.800 -0.103 0.000 1.097 65 D HN 0.709 nan 8.370 nan 0.000 0.489 66 A N 4.548 127.293 122.820 -0.125 0.000 2.032 66 A HA -0.204 4.116 4.320 0.000 0.000 0.221 66 A C 1.599 179.144 177.584 -0.065 0.000 1.165 66 A CA 1.364 53.345 52.037 -0.094 0.000 0.645 66 A CB 0.062 19.023 19.000 -0.066 0.000 0.807 66 A HN 0.628 nan 8.150 nan 0.000 0.453 67 D N -1.307 119.060 120.400 -0.056 0.000 2.269 67 D HA -0.058 4.582 4.640 0.000 0.000 0.220 67 D C 2.184 178.463 176.300 -0.035 0.000 0.962 67 D CA 1.930 55.907 54.000 -0.037 0.000 0.884 67 D CB -0.536 40.247 40.800 -0.029 0.000 1.023 67 D HN 0.602 nan 8.370 nan 0.000 0.484 68 T N -1.366 113.163 114.554 -0.041 0.000 3.067 68 T HA 0.021 4.372 4.350 0.000 0.000 0.257 68 T C 0.907 175.592 174.700 -0.026 0.000 1.105 68 T CA 0.157 62.239 62.100 -0.029 0.000 1.104 68 T CB 0.282 69.132 68.868 -0.029 0.000 0.925 68 T HN -0.130 nan 8.240 nan 0.000 0.498 69 K N 0.487 120.850 120.400 -0.062 0.000 3.281 69 K HA -0.115 4.205 4.320 0.000 0.000 0.295 69 K C -0.249 176.320 176.600 -0.051 0.000 1.233 69 K CA 0.411 56.651 56.287 -0.079 0.000 0.866 69 K CB -2.645 29.849 32.500 -0.010 0.000 1.265 69 K HN 0.574 nan 8.250 nan 0.000 0.482 70 I N 0.663 121.211 120.570 -0.038 0.000 2.342 70 I HA 0.179 4.349 4.170 0.000 0.000 0.291 70 I C 0.600 176.758 176.117 0.068 0.000 1.010 70 I CA -0.686 60.674 61.300 0.100 0.000 1.308 70 I CB 0.467 38.493 38.000 0.042 0.000 1.400 70 I HN -0.036 nan 8.210 nan 0.000 0.488 71 W N 6.360 127.824 121.300 0.274 0.000 2.272 71 W HA 0.178 4.838 4.660 0.000 0.000 0.318 71 W C 0.512 177.156 176.519 0.208 0.000 1.255 71 W CA -0.089 57.366 57.345 0.184 0.000 1.200 71 W CB 0.497 30.001 29.460 0.075 0.000 1.170 71 W HN 0.522 nan 8.180 nan 0.000 0.549 72 N N 1.604 120.507 118.700 0.338 0.000 2.725 72 N HA 0.785 5.525 4.740 0.000 0.000 0.312 72 N C 0.576 176.220 175.510 0.224 0.000 1.295 72 N CA 0.032 53.219 53.050 0.228 0.000 0.914 72 N CB 0.025 38.587 38.487 0.126 0.000 1.177 72 N HN 0.691 nan 8.380 nan 0.000 0.601 73 G N -0.770 108.112 108.800 0.137 0.000 2.601 73 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 73 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 73 G C 0.649 175.585 174.900 0.061 0.000 1.289 73 G CA 0.509 45.661 45.100 0.088 0.000 0.920 73 G HN 0.671 nan 8.290 nan 0.000 0.571 74 M N -0.636 118.971 119.600 0.012 0.000 2.159 74 M HA -0.103 4.377 4.480 0.000 0.000 0.263 74 M C 2.808 179.090 176.300 -0.029 0.000 1.063 74 M CA 2.011 57.296 55.300 -0.025 0.000 1.110 74 M CB -0.559 32.007 32.600 -0.056 0.000 1.374 74 M HN 0.383 nan 8.290 nan 0.000 0.411 75 V N 0.338 120.251 119.914 -0.001 0.000 2.287 75 V HA -0.225 3.896 4.120 0.000 0.000 0.248 75 V C 2.585 178.606 176.094 -0.122 0.000 1.053 75 V CA 2.263 64.496 62.300 -0.111 0.000 1.027 75 V CB -1.654 30.118 31.823 -0.085 0.000 0.646 75 V HN 0.635 nan 8.190 nan 0.000 0.447 76 G N -0.540 108.308 108.800 0.080 0.000 2.418 76 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 76 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 76 G C 1.425 176.394 174.900 0.114 0.000 1.158 76 G CA 0.825 46.029 45.100 0.175 0.000 0.771 76 G HN 0.588 nan 8.290 nan 0.000 0.545 77 E N 0.088 120.331 120.200 0.072 0.000 2.160 77 E HA -0.063 4.287 4.350 0.000 0.000 0.195 77 E C 2.510 179.091 176.600 -0.030 0.000 0.991 77 E CA 0.528 56.955 56.400 0.045 0.000 0.810 77 E CB -0.142 29.565 29.700 0.011 0.000 0.742 77 E HN 0.442 nan 8.360 nan 0.000 0.466 78 L N 0.199 121.355 121.223 -0.113 0.000 2.102 78 L HA -0.099 4.241 4.340 0.000 0.000 0.202 78 L C 2.510 179.241 176.870 -0.232 0.000 1.076 78 L CA 0.425 55.163 54.840 -0.171 0.000 0.761 78 L CB -0.409 41.514 42.059 -0.226 0.000 0.921 78 L HN -0.010 nan 8.230 nan 0.000 0.444 79 V N -0.624 119.072 119.914 -0.362 0.000 2.287 79 V HA -0.310 3.810 4.120 0.000 0.000 0.248 79 V C 1.941 177.717 176.094 -0.529 0.000 1.053 79 V CA 1.909 63.880 62.300 -0.548 0.000 1.027 79 V CB -0.645 30.670 31.823 -0.847 0.000 0.646 79 V HN 0.364 nan 8.190 nan 0.000 0.447 80 Y N 0.244 120.525 120.300 -0.032 0.000 2.490 80 Y HA 0.438 4.989 4.550 0.000 0.000 0.281 80 Y C 1.820 177.706 175.900 -0.024 0.000 1.174 80 Y CA 0.121 58.214 58.100 -0.012 0.000 1.295 80 Y CB -0.388 38.079 38.460 0.012 0.000 1.062 80 Y HN 0.328 nan 8.280 nan 0.000 0.522 81 G N 0.288 109.101 108.800 0.021 0.000 2.147 81 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 81 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 81 G C 1.195 176.105 174.900 0.016 0.000 1.005 81 G CA 0.441 45.543 45.100 0.003 0.000 0.713 81 G HN 0.340 nan 8.290 nan 0.000 0.515 82 K N -0.475 119.944 120.400 0.032 0.000 2.365 82 K HA 0.487 4.807 4.320 0.000 0.000 0.197 82 K C 1.109 177.707 176.600 -0.003 0.000 1.042 82 K CA 1.176 57.478 56.287 0.025 0.000 0.987 82 K CB 0.481 33.008 32.500 0.046 0.000 0.779 82 K HN 1.134 nan 8.250 nan 0.000 0.484 83 A N 0.952 123.757 122.820 -0.025 0.000 2.556 83 A HA 0.417 4.737 4.320 0.000 0.000 0.294 83 A C -0.626 176.916 177.584 -0.070 0.000 1.091 83 A CA -0.694 51.317 52.037 -0.043 0.000 0.704 83 A CB 1.299 20.271 19.000 -0.046 0.000 1.300 83 A HN -0.077 nan 8.150 nan 0.000 0.406 84 D N -0.119 120.232 120.400 -0.082 0.000 2.355 84 D HA 0.222 4.862 4.640 0.000 0.000 0.206 84 D C 0.083 176.303 176.300 -0.134 0.000 1.010 84 D CA 1.100 55.032 54.000 -0.114 0.000 0.875 84 D CB 0.843 41.563 40.800 -0.135 0.000 0.966 84 D HN 0.473 nan 8.370 nan 0.000 0.512 85 I N -0.303 120.197 120.570 -0.117 0.000 2.828 85 I HA 0.443 4.613 4.170 0.000 0.000 0.295 85 I C -2.068 173.997 176.117 -0.087 0.000 1.459 85 I CA -0.836 60.396 61.300 -0.113 0.000 1.015 85 I CB 2.113 40.042 38.000 -0.119 0.000 1.345 85 I HN -0.191 nan 8.210 nan 0.000 0.449 86 A N 7.796 130.565 122.820 -0.084 0.000 2.304 86 A HA 0.800 5.120 4.320 0.000 0.000 0.314 86 A C -1.075 176.495 177.584 -0.022 0.000 1.187 86 A CA -0.424 51.576 52.037 -0.061 0.000 0.810 86 A CB 0.724 19.680 19.000 -0.073 0.000 1.183 86 A HN 0.561 nan 8.150 nan 0.000 0.487 87 I N 2.564 123.114 120.570 -0.033 0.000 2.464 87 I HA 0.603 4.773 4.170 0.000 0.000 0.277 87 I C 0.218 176.313 176.117 -0.037 0.000 1.040 87 I CA 0.075 61.354 61.300 -0.034 0.000 1.153 87 I CB 1.158 39.110 38.000 -0.081 0.000 1.274 87 I HN 0.811 nan 8.210 nan 0.000 0.469 88 A N 7.539 130.369 122.820 0.016 0.000 2.511 88 A HA 0.689 5.010 4.320 0.000 0.000 0.293 88 A C -2.797 174.708 177.584 -0.132 0.000 1.098 88 A CA -0.884 51.112 52.037 -0.068 0.000 0.643 88 A CB 1.228 20.167 19.000 -0.102 0.000 1.302 88 A HN 0.339 nan 8.150 nan 0.000 0.446 89 P HA 0.269 nan 4.420 nan 0.000 0.231 89 P C -0.798 176.023 177.300 -0.800 0.000 1.756 89 P CA 0.206 62.502 63.100 -1.340 0.000 0.990 89 P CB -0.437 30.245 31.700 -1.697 0.000 1.973 90 L N 2.083 123.144 121.223 -0.269 0.000 2.257 90 L HA 0.326 4.666 4.340 0.000 0.000 0.290 90 L C 0.091 177.028 176.870 0.112 0.000 1.044 90 L CA 0.104 54.996 54.840 0.086 0.000 0.810 90 L CB 0.824 43.038 42.059 0.259 0.000 1.193 90 L HN -0.049 nan 8.230 nan 0.000 0.425 91 T N 6.332 120.936 114.554 0.083 0.000 2.870 91 T HA 0.330 4.680 4.350 0.000 0.000 0.300 91 T C 0.539 175.063 174.700 -0.292 0.000 0.989 91 T CA 0.014 62.107 62.100 -0.012 0.000 1.139 91 T CB 0.098 68.944 68.868 -0.036 0.000 0.920 91 T HN 0.411 nan 8.240 nan 0.000 0.537 92 I N 4.421 124.639 120.570 -0.586 0.000 2.436 92 I HA 0.215 4.385 4.170 0.000 0.000 0.289 92 I C 1.094 176.924 176.117 -0.478 0.000 1.083 92 I CA -0.032 60.638 61.300 -1.050 0.000 1.372 92 I CB 0.127 37.607 38.000 -0.865 0.000 1.408 92 I HN 0.722 nan 8.210 nan 0.000 0.516 93 T N 2.800 117.172 114.554 -0.303 0.000 2.896 93 T HA 0.325 4.676 4.350 0.000 0.000 0.297 93 T C 0.488 175.189 174.700 0.001 0.000 1.108 93 T CA -0.888 61.159 62.100 -0.090 0.000 1.004 93 T CB 1.833 70.701 68.868 -0.001 0.000 1.159 93 T HN 0.358 nan 8.240 nan 0.000 0.499 94 L N 2.643 123.873 121.223 0.012 0.000 1.989 94 L HA -0.044 4.296 4.340 0.000 0.000 0.211 94 L C 2.749 179.670 176.870 0.085 0.000 1.071 94 L CA 2.729 57.591 54.840 0.037 0.000 0.749 94 L CB -1.003 41.069 42.059 0.022 0.000 0.890 94 L HN 0.800 nan 8.230 nan 0.000 0.431 95 V N -2.330 117.658 119.914 0.123 0.000 2.469 95 V HA -0.259 3.861 4.120 0.000 0.000 0.251 95 V C 2.563 178.794 176.094 0.228 0.000 1.064 95 V CA 2.051 64.480 62.300 0.214 0.000 1.066 95 V CB -1.098 30.896 31.823 0.285 0.000 0.667 95 V HN 0.494 nan 8.190 nan 0.000 0.461 96 R N 0.233 120.839 120.500 0.177 0.000 2.075 96 R HA -0.034 4.306 4.340 0.000 0.000 0.226 96 R C 2.407 178.734 176.300 0.044 0.000 1.114 96 R CA 1.317 57.441 56.100 0.038 0.000 0.972 96 R CB -0.346 30.111 30.300 0.263 0.000 0.869 96 R HN 0.571 nan 8.270 nan 0.000 0.437 97 E N 1.379 121.692 120.200 0.189 0.000 2.265 97 E HA -0.181 4.169 4.350 0.000 0.000 0.196 97 E C 1.143 177.763 176.600 0.032 0.000 0.996 97 E CA 1.270 57.770 56.400 0.167 0.000 0.832 97 E CB 0.101 29.892 29.700 0.152 0.000 0.756 97 E HN 0.328 nan 8.360 nan 0.000 0.491 98 E N -0.865 119.345 120.200 0.017 0.000 2.358 98 E HA -0.074 4.277 4.350 0.000 0.000 0.195 98 E C 1.577 178.140 176.600 -0.062 0.000 1.010 98 E CA 1.113 57.514 56.400 0.001 0.000 0.856 98 E CB 0.426 30.157 29.700 0.052 0.000 0.795 98 E HN 0.370 nan 8.360 nan 0.000 0.504 99 V N -1.794 118.017 119.914 -0.171 0.000 3.548 99 V HA 0.292 4.412 4.120 0.000 0.000 0.279 99 V C 0.651 176.538 176.094 -0.346 0.000 1.446 99 V CA -0.378 61.749 62.300 -0.288 0.000 1.023 99 V CB -0.254 31.261 31.823 -0.513 0.000 0.820 99 V HN 0.112 nan 8.190 nan 0.000 0.438 100 I N -3.086 117.282 120.570 -0.336 0.000 3.191 100 I HA 0.755 4.925 4.170 0.000 0.000 0.313 100 I C -1.655 174.274 176.117 -0.313 0.000 1.193 100 I CA -0.795 60.283 61.300 -0.371 0.000 0.968 100 I CB 2.196 39.881 38.000 -0.524 0.000 1.262 100 I HN -0.210 nan 8.210 nan 0.000 0.456 101 D N 1.650 121.860 120.400 -0.316 0.000 2.163 101 D HA 0.593 5.233 4.640 0.000 0.000 0.248 101 D C -1.397 174.725 176.300 -0.296 0.000 1.035 101 D CA 0.253 54.133 54.000 -0.199 0.000 0.872 101 D CB 1.934 42.663 40.800 -0.119 0.000 1.183 101 D HN 0.293 nan 8.370 nan 0.000 0.445 102 F N 0.455 120.384 119.950 -0.035 0.000 2.532 102 F HA 0.258 4.785 4.527 0.000 0.000 0.321 102 F C 0.964 176.768 175.800 0.007 0.000 1.089 102 F CA -0.797 57.197 58.000 -0.010 0.000 0.926 102 F CB 1.595 40.585 39.000 -0.016 0.000 1.168 102 F HN 0.140 nan 8.300 nan 0.000 0.459 103 S N 2.383 118.239 115.700 0.260 0.000 2.655 103 S HA 0.433 4.903 4.470 0.000 0.000 0.265 103 S C -0.089 174.604 174.600 0.156 0.000 1.240 103 S CA -1.018 57.284 58.200 0.171 0.000 0.986 103 S CB 0.672 63.976 63.200 0.174 0.000 0.985 103 S HN 0.387 nan 8.310 nan 0.000 0.562 104 K N 1.973 122.435 120.400 0.103 0.000 2.380 104 K HA 0.248 4.568 4.320 0.000 0.000 0.267 104 K C -2.253 174.391 176.600 0.073 0.000 0.990 104 K CA -1.740 54.583 56.287 0.059 0.000 0.946 104 K CB -0.434 32.092 32.500 0.044 0.000 0.937 104 K HN 0.556 nan 8.250 nan 0.000 0.491 105 P HA -0.058 nan 4.420 nan 0.000 0.266 105 P C 0.099 177.421 177.300 0.037 0.000 1.195 105 P CA 0.245 63.300 63.100 -0.075 0.000 0.768 105 P CB 0.148 31.746 31.700 -0.170 0.000 0.838 106 F N 0.528 120.527 119.950 0.082 0.000 2.704 106 F HA 0.533 5.060 4.527 0.000 0.000 0.304 106 F C 0.522 176.395 175.800 0.122 0.000 1.094 106 F CA -0.527 57.544 58.000 0.119 0.000 1.275 106 F CB 0.220 39.329 39.000 0.182 0.000 1.073 106 F HN 0.115 nan 8.300 nan 0.000 0.586 107 M N 0.899 120.371 119.600 -0.213 0.000 2.322 107 M HA 0.476 4.956 4.480 0.000 0.000 0.285 107 M C -1.598 174.477 176.300 -0.375 0.000 1.119 107 M CA -0.274 54.910 55.300 -0.193 0.000 0.953 107 M CB 1.987 34.514 32.600 -0.120 0.000 1.701 107 M HN -0.088 nan 8.290 nan 0.000 0.479 108 S N 5.561 121.093 115.700 -0.281 0.000 2.508 108 S HA 0.877 5.347 4.470 0.000 0.000 0.284 108 S C -0.825 173.569 174.600 -0.343 0.000 1.192 108 S CA -0.777 57.242 58.200 -0.302 0.000 1.070 108 S CB 1.302 64.388 63.200 -0.190 0.000 1.004 108 S HN 0.600 nan 8.310 nan 0.000 0.493 109 L N -0.363 120.628 121.223 -0.386 0.000 2.947 109 L HA 1.036 5.376 4.340 0.000 0.000 0.272 109 L C -0.408 176.280 176.870 -0.303 0.000 1.071 109 L CA -0.795 53.838 54.840 -0.345 0.000 0.987 109 L CB 0.861 42.646 42.059 -0.456 0.000 1.577 109 L HN 0.786 nan 8.230 nan 0.000 0.373 110 G N -0.343 108.301 108.800 -0.260 0.000 2.646 110 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 110 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 110 G C -1.420 173.328 174.900 -0.254 0.000 1.445 110 G CA -0.814 44.124 45.100 -0.270 0.000 0.814 110 G HN 0.642 nan 8.290 nan 0.000 0.495 111 I N 1.625 121.984 120.570 -0.351 0.000 2.648 111 I HA 0.323 4.493 4.170 0.000 0.000 0.284 111 I C 0.905 176.903 176.117 -0.198 0.000 1.153 111 I CA 0.267 61.380 61.300 -0.312 0.000 1.426 111 I CB 1.105 38.786 38.000 -0.532 0.000 1.381 111 I HN 0.601 nan 8.210 nan 0.000 0.571 112 S N 6.293 121.929 115.700 -0.107 0.000 2.704 112 S HA 0.709 5.180 4.470 0.000 0.000 0.296 112 S C -0.710 173.876 174.600 -0.024 0.000 1.138 112 S CA -0.972 57.199 58.200 -0.049 0.000 0.875 112 S CB 1.913 65.105 63.200 -0.013 0.000 1.151 112 S HN 0.407 nan 8.310 nan 0.000 0.500 113 I N 1.479 122.048 120.570 -0.002 0.000 2.354 113 I HA 0.383 4.554 4.170 0.000 0.000 0.292 113 I C -0.408 175.728 176.117 0.031 0.000 0.989 113 I CA -0.437 60.863 61.300 -0.001 0.000 1.188 113 I CB 1.653 39.646 38.000 -0.012 0.000 1.342 113 I HN 0.596 nan 8.210 nan 0.000 0.457 114 M N 8.641 128.277 119.600 0.059 0.000 2.205 114 M HA 0.600 5.080 4.480 0.000 0.000 0.344 114 M C -1.054 175.299 176.300 0.089 0.000 1.085 114 M CA -0.546 54.818 55.300 0.107 0.000 1.001 114 M CB 1.304 34.023 32.600 0.199 0.000 1.626 114 M HN 0.602 nan 8.290 nan 0.000 0.442 115 I N 1.225 121.838 120.570 0.072 0.000 2.846 115 I HA 0.566 4.737 4.170 0.000 0.000 0.307 115 I C 0.257 176.416 176.117 0.070 0.000 1.053 115 I CA -1.019 60.316 61.300 0.059 0.000 1.050 115 I CB 1.767 39.787 38.000 0.034 0.000 1.239 115 I HN 0.682 nan 8.210 nan 0.000 0.439 116 K N 3.158 123.601 120.400 0.071 0.000 1.981 116 K HA 0.028 4.349 4.320 0.000 0.000 0.227 116 K C -0.167 176.463 176.600 0.050 0.000 1.030 116 K CA 1.772 58.099 56.287 0.066 0.000 1.042 116 K CB -0.043 32.495 32.500 0.063 0.000 0.749 116 K HN 0.761 nan 8.250 nan 0.000 0.445 117 K N -2.886 117.538 120.400 0.041 0.000 2.554 117 K HA 0.285 4.606 4.320 0.000 0.000 0.292 117 K C -0.866 175.751 176.600 0.028 0.000 1.117 117 K CA 0.292 56.599 56.287 0.033 0.000 1.080 117 K CB 0.708 33.227 32.500 0.031 0.000 1.401 117 K HN 0.645 nan 8.250 nan 0.000 0.437 118 G N 1.433 110.248 108.800 0.024 0.000 2.176 118 G HA2 -0.229 3.732 3.960 0.000 0.000 0.232 118 G HA3 -0.229 3.732 3.960 0.000 0.000 0.232 118 G C 0.003 174.914 174.900 0.019 0.000 0.986 118 G CA 0.168 45.279 45.100 0.020 0.000 0.643 118 G HN 0.517 nan 8.290 nan 0.000 0.522 119 T N 2.725 117.292 114.554 0.022 0.000 2.870 119 T HA 0.435 4.785 4.350 0.000 0.000 0.300 119 T C -1.698 173.009 174.700 0.011 0.000 0.989 119 T CA -0.118 61.994 62.100 0.020 0.000 1.139 119 T CB 1.388 70.271 68.868 0.025 0.000 0.920 119 T HN 0.044 nan 8.240 nan 0.000 0.537 120 P HA 0.234 nan 4.420 nan 0.000 0.246 120 P C -0.805 176.491 177.300 -0.007 0.000 1.675 120 P CA 0.131 63.232 63.100 0.001 0.000 0.908 120 P CB -0.244 31.456 31.700 0.001 0.000 1.890 121 I N 0.312 120.877 120.570 -0.008 0.000 2.569 121 I HA 0.319 4.489 4.170 0.000 0.000 0.290 121 I C 0.954 177.063 176.117 -0.013 0.000 1.088 121 I CA -0.751 60.537 61.300 -0.021 0.000 1.047 121 I CB 1.888 39.866 38.000 -0.036 0.000 1.237 121 I HN -0.005 nan 8.210 nan 0.000 0.421 122 E N 3.242 123.433 120.200 -0.015 0.000 2.676 122 E HA 0.430 4.781 4.350 0.000 0.000 0.225 122 E C 0.249 176.847 176.600 -0.004 0.000 0.944 122 E CA 0.537 56.934 56.400 -0.006 0.000 1.156 122 E CB 0.735 30.434 29.700 -0.002 0.000 1.117 122 E HN 0.727 nan 8.360 nan 0.000 0.523 123 S N -3.044 112.649 115.700 -0.011 0.000 2.615 123 S HA 0.675 5.145 4.470 0.000 0.000 0.268 123 S C 1.287 175.885 174.600 -0.005 0.000 1.146 123 S CA 0.102 58.304 58.200 0.004 0.000 0.818 123 S CB 0.999 64.206 63.200 0.011 0.000 1.111 123 S HN 0.959 nan 8.310 nan 0.000 0.465 124 A N 0.717 123.567 122.820 0.051 0.000 1.933 124 A HA -0.047 4.273 4.320 0.000 0.000 0.218 124 A C 1.943 179.548 177.584 0.034 0.000 1.175 124 A CA 1.937 54.024 52.037 0.083 0.000 0.628 124 A CB -1.172 18.025 19.000 0.328 0.000 0.814 124 A HN 0.977 nan 8.150 nan 0.000 0.444 125 E N -0.079 120.139 120.200 0.030 0.000 2.058 125 E HA -0.264 4.086 4.350 0.000 0.000 0.194 125 E C 1.250 177.833 176.600 -0.028 0.000 0.997 125 E CA 1.466 57.865 56.400 -0.003 0.000 0.801 125 E CB -0.195 29.497 29.700 -0.013 0.000 0.746 125 E HN 0.517 nan 8.360 nan 0.000 0.450 126 D N 0.590 120.968 120.400 -0.037 0.000 2.149 126 D HA -0.176 4.464 4.640 0.000 0.000 0.198 126 D C 2.100 178.349 176.300 -0.086 0.000 0.990 126 D CA 0.887 54.857 54.000 -0.049 0.000 0.839 126 D CB -0.226 40.549 40.800 -0.043 0.000 0.948 126 D HN 0.284 nan 8.370 nan 0.000 0.460 127 L N 0.772 121.902 121.223 -0.156 0.000 2.083 127 L HA -0.140 4.200 4.340 0.000 0.000 0.209 127 L C 2.298 179.045 176.870 -0.204 0.000 1.083 127 L CA 1.324 55.982 54.840 -0.304 0.000 0.752 127 L CB -0.421 41.224 42.059 -0.688 0.000 0.899 127 L HN 0.058 nan 8.230 nan 0.000 0.433 128 S N -1.509 114.126 115.700 -0.109 0.000 2.607 128 S HA -0.004 4.466 4.470 0.000 0.000 0.224 128 S C 1.656 176.255 174.600 -0.001 0.000 0.969 128 S CA 0.153 58.356 58.200 0.006 0.000 0.927 128 S CB -0.048 63.188 63.200 0.061 0.000 0.772 128 S HN 0.269 nan 8.310 nan 0.000 0.533 129 K N 0.448 120.833 120.400 -0.025 0.000 2.323 129 K HA 0.291 4.612 4.320 0.000 0.000 0.197 129 K C 1.254 177.839 176.600 -0.025 0.000 1.043 129 K CA 0.873 57.148 56.287 -0.019 0.000 0.997 129 K CB -0.321 32.167 32.500 -0.021 0.000 0.807 129 K HN 0.704 nan 8.250 nan 0.000 0.497 130 Q N -0.538 119.240 119.800 -0.037 0.000 2.552 130 Q HA 0.647 4.987 4.340 0.000 0.000 0.289 130 Q C 0.699 176.655 176.000 -0.073 0.000 1.097 130 Q CA 0.107 55.885 55.803 -0.041 0.000 0.812 130 Q CB 0.401 nan 28.738 nan 0.000 1.460 130 Q HN 0.252 nan 8.270 nan 0.000 0.452 131 T N -2.029 112.482 114.554 -0.072 0.000 3.058 131 T HA 0.471 4.821 4.350 0.000 0.000 0.278 131 T C 1.427 176.090 174.700 -0.063 0.000 0.974 131 T CA 1.544 63.573 62.100 -0.117 0.000 0.893 131 T CB 0.122 nan 68.868 nan 0.000 1.138 131 T HN 0.964 nan 8.240 nan 0.000 0.529 132 E N 0.792 120.976 120.200 -0.027 0.000 2.208 132 E HA 0.356 4.706 4.350 0.000 0.000 0.193 132 E C 0.749 177.361 176.600 0.021 0.000 0.988 132 E CA 0.457 56.858 56.400 0.000 0.000 0.828 132 E CB -0.357 29.345 29.700 0.004 0.000 0.763 132 E HN 0.790 nan 8.360 nan 0.000 0.478 133 I N 0.553 121.136 120.570 0.021 0.000 2.355 133 I HA 0.570 4.740 4.170 0.000 0.000 0.288 133 I C 0.186 176.365 176.117 0.105 0.000 0.999 133 I CA -1.100 60.238 61.300 0.064 0.000 1.163 133 I CB 1.833 39.862 38.000 0.050 0.000 1.316 133 I HN 0.259 nan 8.210 nan 0.000 0.454 134 A N 6.810 129.717 122.820 0.144 0.000 2.302 134 A HA 0.755 5.075 4.320 0.000 0.000 0.285 134 A C -1.037 176.600 177.584 0.088 0.000 1.105 134 A CA -0.070 52.074 52.037 0.178 0.000 0.816 134 A CB 0.481 19.660 19.000 0.299 0.000 1.067 134 A HN 0.699 nan 8.150 nan 0.000 0.489 135 Y N -1.640 118.665 120.300 0.008 0.000 2.552 135 Y HA 0.769 5.319 4.550 0.000 0.000 0.337 135 Y C 0.030 175.843 175.900 -0.145 0.000 1.094 135 Y CA -0.590 57.321 58.100 -0.314 0.000 1.028 135 Y CB 0.775 39.103 38.460 -0.220 0.000 1.321 135 Y HN 1.074 nan 8.280 nan 0.000 0.456 136 G N 0.060 108.840 108.800 -0.033 0.000 2.782 136 G HA2 0.680 4.640 3.960 0.000 0.000 0.304 136 G HA3 0.680 4.640 3.960 0.000 0.000 0.304 136 G C -1.242 173.740 174.900 0.138 0.000 1.315 136 G CA -0.409 44.677 45.100 -0.024 0.000 0.791 136 G HN 1.231 nan 8.290 nan 0.000 0.519 137 T N -2.643 112.117 114.554 0.343 0.000 2.778 137 T HA 0.662 5.012 4.350 0.000 0.000 0.293 137 T C -0.533 174.493 174.700 0.544 0.000 1.144 137 T CA -0.590 61.690 62.100 0.300 0.000 1.010 137 T CB 1.477 70.528 68.868 0.305 0.000 1.325 137 T HN 0.967 nan 8.240 nan 0.000 0.515 138 L N 0.897 122.357 121.223 0.394 0.000 2.474 138 L HA 0.522 4.862 4.340 0.000 0.000 0.259 138 L C -0.359 176.681 176.870 0.283 0.000 1.232 138 L CA 0.332 55.405 54.840 0.389 0.000 0.821 138 L CB 0.036 42.275 42.059 0.301 0.000 1.108 138 L HN 0.714 nan 8.230 nan 0.000 0.495 139 D N 0.104 120.637 120.400 0.222 0.000 2.326 139 D HA 0.346 4.986 4.640 0.000 0.000 0.251 139 D C 0.008 176.379 176.300 0.118 0.000 1.023 139 D CA 0.136 54.206 54.000 0.116 0.000 0.966 139 D CB 1.559 42.420 40.800 0.101 0.000 1.156 139 D HN 0.608 nan 8.370 nan 0.000 0.494 140 S N -0.713 115.027 115.700 0.067 0.000 3.521 140 S HA -0.094 4.377 4.470 0.000 0.000 0.362 140 S C 0.411 175.095 174.600 0.139 0.000 1.044 140 S CA 0.779 59.034 58.200 0.092 0.000 1.091 140 S CB -1.222 62.045 63.200 0.112 0.000 0.908 140 S HN 0.702 nan 8.310 nan 0.000 0.473 141 G N 0.481 109.342 108.800 0.102 0.000 3.015 141 G HA2 0.642 4.603 3.960 0.000 0.000 0.281 141 G HA3 0.642 4.603 3.960 0.000 0.000 0.281 141 G C 0.598 175.529 174.900 0.052 0.000 1.386 141 G CA 0.001 45.147 45.100 0.077 0.000 0.959 141 G HN 0.636 nan 8.290 nan 0.000 0.522 142 S N -1.453 114.254 115.700 0.011 0.000 2.461 142 S HA -0.049 4.421 4.470 0.000 0.000 0.228 142 S C 1.938 176.551 174.600 0.022 0.000 1.005 142 S CA 1.842 60.048 58.200 0.010 0.000 0.942 142 S CB -0.242 62.940 63.200 -0.030 0.000 0.776 142 S HN 0.424 nan 8.310 nan 0.000 0.514 143 T N 2.273 116.843 114.554 0.027 0.000 2.770 143 T HA 0.032 4.382 4.350 0.000 0.000 0.263 143 T C 1.748 176.614 174.700 0.277 0.000 1.039 143 T CA 1.414 63.569 62.100 0.092 0.000 1.142 143 T CB -0.259 68.656 68.868 0.078 0.000 0.868 143 T HN 0.513 nan 8.240 nan 0.000 0.435 144 K N 0.812 121.351 120.400 0.232 0.000 2.057 144 K HA -0.155 4.165 4.320 0.000 0.000 0.207 144 K C 2.295 178.952 176.600 0.096 0.000 1.049 144 K CA 1.414 57.863 56.287 0.271 0.000 0.931 144 K CB -0.054 32.517 32.500 0.119 0.000 0.714 144 K HN 0.089 nan 8.250 nan 0.000 0.440 145 E N 0.114 120.323 120.200 0.015 0.000 2.204 145 E HA -0.181 4.169 4.350 0.000 0.000 0.195 145 E C 1.539 178.063 176.600 -0.127 0.000 0.990 145 E CA 0.959 57.301 56.400 -0.097 0.000 0.821 145 E CB -0.308 29.368 29.700 -0.040 0.000 0.750 145 E HN 0.383 nan 8.360 nan 0.000 0.477 146 F N -0.472 119.364 119.950 -0.190 0.000 2.102 146 F HA -0.148 4.379 4.527 0.000 0.000 0.298 146 F C 1.580 177.146 175.800 -0.390 0.000 1.105 146 F CA 1.480 59.289 58.000 -0.318 0.000 1.239 146 F CB -0.365 38.367 39.000 -0.445 0.000 0.991 146 F HN 0.040 nan 8.300 nan 0.000 0.474 147 F N 0.388 120.230 119.950 -0.181 0.000 2.206 147 F HA 0.002 4.529 4.527 0.001 0.000 0.298 147 F C 2.668 178.076 175.800 -0.655 0.000 1.090 147 F CA 1.431 59.307 58.000 -0.208 0.000 1.323 147 F CB -0.784 38.382 39.000 0.276 0.000 1.028 147 F HN -0.131 nan 8.300 nan 0.000 0.492 148 R N 0.323 120.223 120.500 -0.999 0.000 2.096 148 R HA -0.120 4.220 4.340 0.000 0.000 0.235 148 R C 2.063 177.879 176.300 -0.807 0.000 1.127 148 R CA 1.375 56.458 56.100 -1.695 0.000 0.968 148 R CB -0.009 29.528 30.300 -1.272 0.000 0.861 148 R HN 0.046 nan 8.270 nan 0.000 0.440 149 R N -0.512 119.673 120.500 -0.525 0.000 2.290 149 R HA 0.173 4.513 4.340 0.000 0.000 0.197 149 R C 0.866 176.979 176.300 -0.310 0.000 0.913 149 R CA 0.417 56.313 56.100 -0.340 0.000 1.040 149 R CB 0.001 30.147 30.300 -0.257 0.000 0.992 149 R HN 0.255 nan 8.270 nan 0.000 0.500 150 S N 1.083 116.535 115.700 -0.412 0.000 2.552 150 S HA 0.216 4.686 4.470 0.000 0.000 0.289 150 S C 1.283 175.801 174.600 -0.136 0.000 1.304 150 S CA 0.861 58.854 58.200 -0.346 0.000 1.063 150 S CB 0.889 63.843 63.200 -0.409 0.000 0.848 150 S HN 0.556 nan 8.310 nan 0.000 0.499 151 K N 4.377 124.718 120.400 -0.098 0.000 2.358 151 K HA 0.338 4.658 4.320 0.000 0.000 0.200 151 K C 0.488 177.065 176.600 -0.039 0.000 1.030 151 K CA -0.010 56.247 56.287 -0.050 0.000 1.097 151 K CB -0.021 nan 32.500 nan 0.000 0.862 151 K HN 0.718 nan 8.250 nan 0.000 0.534 152 I N 1.948 122.488 120.570 -0.050 0.000 2.533 152 I HA 0.193 4.363 4.170 0.000 0.000 0.284 152 I C 2.007 178.054 176.117 -0.117 0.000 1.109 152 I CA -0.305 60.916 61.300 -0.132 0.000 1.412 152 I CB 0.334 38.148 38.000 -0.310 0.000 1.396 152 I HN 0.312 nan 8.210 nan 0.000 0.543 153 A N 6.926 129.684 122.820 -0.104 0.000 1.929 153 A HA -0.198 4.123 4.320 0.000 0.000 0.221 153 A C 2.193 179.758 177.584 -0.033 0.000 1.211 153 A CA 2.451 54.457 52.037 -0.051 0.000 0.657 153 A CB -0.737 18.229 19.000 -0.055 0.000 0.827 153 A HN 0.605 nan 8.150 nan 0.000 0.462 154 V N -1.206 118.623 119.914 -0.142 0.000 2.270 154 V HA -0.209 3.911 4.120 0.000 0.000 0.245 154 V C 2.329 178.526 176.094 0.171 0.000 1.043 154 V CA 2.042 64.302 62.300 -0.067 0.000 1.014 154 V CB -1.067 30.629 31.823 -0.212 0.000 0.645 154 V HN 0.546 nan 8.190 nan 0.000 0.447 155 F N 0.900 120.954 119.950 0.174 0.000 2.293 155 F HA -0.094 4.434 4.527 0.000 0.000 0.300 155 F C 2.176 178.171 175.800 0.325 0.000 1.086 155 F CA 1.270 59.443 58.000 0.289 0.000 1.375 155 F CB -1.070 37.958 39.000 0.047 0.000 1.045 155 F HN 0.341 nan 8.300 nan 0.000 0.516 156 D N 0.140 120.746 120.400 0.344 0.000 2.162 156 D HA -0.149 4.491 4.640 0.000 0.000 0.203 156 D C 2.242 178.740 176.300 0.330 0.000 0.967 156 D CA 0.996 55.178 54.000 0.303 0.000 0.840 156 D CB -0.025 40.874 40.800 0.164 0.000 0.972 156 D HN 0.144 nan 8.370 nan 0.000 0.482 157 K N -0.423 120.134 120.400 0.263 0.000 2.097 157 K HA -0.112 4.208 4.320 0.000 0.000 0.205 157 K C 2.063 178.850 176.600 0.312 0.000 1.050 157 K CA 0.978 57.403 56.287 0.229 0.000 0.938 157 K CB -0.014 32.581 32.500 0.157 0.000 0.718 157 K HN 0.221 nan 8.250 nan 0.000 0.442 158 M N -0.422 119.429 119.600 0.419 0.000 2.132 158 M HA -0.180 4.300 4.480 0.000 0.000 0.263 158 M C 2.084 178.671 176.300 0.479 0.000 1.065 158 M CA 1.455 57.074 55.300 0.531 0.000 1.122 158 M CB -0.453 32.492 32.600 0.575 0.000 1.365 158 M HN 0.403 nan 8.290 nan 0.000 0.411 159 W N 1.887 123.378 121.300 0.318 0.000 2.363 159 W HA -0.202 4.458 4.660 0.000 0.000 0.296 159 W C 2.192 178.810 176.519 0.164 0.000 1.212 159 W CA 2.146 59.635 57.345 0.240 0.000 1.260 159 W CB -0.383 29.243 29.460 0.278 0.000 1.131 159 W HN 0.391 nan 8.180 nan 0.000 0.530 160 T N -1.529 113.096 114.554 0.118 0.000 2.759 160 T HA -0.353 3.998 4.350 0.000 0.000 0.269 160 T C 1.648 176.282 174.700 -0.109 0.000 1.042 160 T CA 1.677 63.760 62.100 -0.030 0.000 1.140 160 T CB -1.319 67.611 68.868 0.104 0.000 0.864 160 T HN 0.346 nan 8.240 nan 0.000 0.455 161 Y N 1.855 122.078 120.300 -0.129 0.000 2.184 161 Y HA 0.184 4.735 4.550 0.000 0.000 0.290 161 Y C 2.419 178.119 175.900 -0.334 0.000 1.129 161 Y CA 0.979 58.963 58.100 -0.194 0.000 1.144 161 Y CB -0.428 37.936 38.460 -0.160 0.000 0.995 161 Y HN 0.111 nan 8.280 nan 0.000 0.513 162 M N 0.292 119.462 119.600 -0.716 0.000 2.229 162 M HA -0.136 4.345 4.480 0.000 0.000 0.264 162 M C 2.519 178.391 176.300 -0.713 0.000 1.063 162 M CA 1.899 56.663 55.300 -0.894 0.000 1.114 162 M CB -0.491 31.810 32.600 -0.498 0.000 1.387 162 M HN 0.353 nan 8.290 nan 0.000 0.420 163 R N 0.149 120.167 120.500 -0.803 0.000 2.148 163 R HA 0.008 4.348 4.340 0.000 0.000 0.227 163 R C 1.755 177.829 176.300 -0.377 0.000 1.103 163 R CA 1.933 57.596 56.100 -0.729 0.000 0.983 163 R CB -1.259 28.398 30.300 -1.072 0.000 0.874 163 R HN 0.424 nan 8.270 nan 0.000 0.451 164 S N -0.703 114.770 115.700 -0.378 0.000 2.559 164 S HA 0.504 4.974 4.470 0.000 0.000 0.226 164 S C 0.735 175.164 174.600 -0.284 0.000 1.000 164 S CA -0.017 58.033 58.200 -0.250 0.000 0.948 164 S CB 0.691 63.788 63.200 -0.172 0.000 0.870 164 S HN 0.874 nan 8.310 nan 0.000 0.497 165 A N 2.342 124.874 122.820 -0.480 0.000 2.561 165 A HA 0.302 4.622 4.320 0.000 0.000 0.234 165 A C 0.198 177.609 177.584 -0.287 0.000 1.055 165 A CA 0.518 52.242 52.037 -0.522 0.000 0.756 165 A CB 0.186 18.638 19.000 -0.913 0.000 0.986 165 A HN 0.198 nan 8.150 nan 0.000 0.505 166 E N 2.080 122.169 120.200 -0.186 0.000 2.260 166 E HA 0.440 4.790 4.350 0.000 0.000 0.266 166 E C -2.234 174.319 176.600 -0.079 0.000 0.887 166 E CA -1.222 55.110 56.400 -0.113 0.000 0.777 166 E CB 1.060 30.714 29.700 -0.076 0.000 1.205 166 E HN 0.633 nan 8.360 nan 0.000 0.414 167 P HA 0.108 nan 4.420 nan 0.000 0.288 167 P C -0.249 176.975 177.300 -0.127 0.000 1.291 167 P CA -0.523 62.527 63.100 -0.083 0.000 0.766 167 P CB 0.434 32.094 31.700 -0.067 0.000 1.242 168 S N -0.451 115.189 115.700 -0.101 0.000 2.510 168 S HA 0.110 4.580 4.470 0.000 0.000 0.279 168 S C 0.886 175.375 174.600 -0.185 0.000 1.284 168 S CA -0.566 57.563 58.200 -0.118 0.000 1.059 168 S CB -0.212 62.999 63.200 0.020 0.000 0.901 168 S HN 0.298 nan 8.310 nan 0.000 0.491 169 V N 3.499 123.170 119.914 -0.404 0.000 3.633 169 V HA 0.432 4.552 4.120 0.000 0.000 0.283 169 V C -0.100 175.833 176.094 -0.268 0.000 1.305 169 V CA -0.127 61.981 62.300 -0.320 0.000 1.153 169 V CB -1.355 30.217 31.823 -0.419 0.000 0.950 169 V HN 0.614 nan 8.190 nan 0.000 0.432 170 F N 1.398 121.393 119.950 0.074 0.000 2.397 170 F HA 0.732 5.259 4.527 0.000 0.000 0.331 170 F C 0.272 176.143 175.800 0.118 0.000 1.090 170 F CA -0.971 57.109 58.000 0.133 0.000 1.065 170 F CB 1.676 40.734 39.000 0.096 0.000 1.184 170 F HN 0.028 nan 8.300 nan 0.000 0.499 171 V N -0.156 119.982 119.914 0.373 0.000 2.960 171 V HA 0.609 4.729 4.120 0.000 0.000 0.315 171 V C 0.521 176.739 176.094 0.208 0.000 1.087 171 V CA -0.880 61.550 62.300 0.216 0.000 0.982 171 V CB 1.717 33.620 31.823 0.133 0.000 1.039 171 V HN 0.619 nan 8.190 nan 0.000 0.437 172 R N 0.267 120.848 120.500 0.136 0.000 2.161 172 R HA 0.269 4.609 4.340 0.000 0.000 0.213 172 R C 0.948 177.334 176.300 0.142 0.000 1.055 172 R CA 0.989 57.164 56.100 0.126 0.000 0.996 172 R CB -0.696 29.653 30.300 0.081 0.000 0.901 172 R HN 1.141 nan 8.270 nan 0.000 0.456 173 T N -5.029 109.604 114.554 0.132 0.000 2.883 173 T HA 0.268 4.618 4.350 0.000 0.000 0.301 173 T C 0.904 175.688 174.700 0.141 0.000 1.158 173 T CA -0.336 61.851 62.100 0.146 0.000 1.007 173 T CB 1.917 70.841 68.868 0.093 0.000 1.186 173 T HN -0.067 nan 8.240 nan 0.000 0.499 174 T N 1.325 115.995 114.554 0.193 0.000 2.759 174 T HA -0.063 4.287 4.350 0.000 0.000 0.269 174 T C 2.386 177.111 174.700 0.043 0.000 1.042 174 T CA 1.774 63.989 62.100 0.193 0.000 1.140 174 T CB -0.805 68.222 68.868 0.264 0.000 0.864 174 T HN 0.865 nan 8.240 nan 0.000 0.455 175 A N 1.399 124.252 122.820 0.055 0.000 1.908 175 A HA -0.199 4.121 4.320 0.000 0.000 0.218 175 A C 2.207 179.765 177.584 -0.043 0.000 1.181 175 A CA 2.081 54.129 52.037 0.018 0.000 0.627 175 A CB -0.629 18.391 19.000 0.032 0.000 0.818 175 A HN 0.660 nan 8.150 nan 0.000 0.445 176 E N -0.594 119.573 120.200 -0.055 0.000 2.106 176 E HA -0.067 4.284 4.350 0.000 0.000 0.192 176 E C 2.030 178.511 176.600 -0.199 0.000 0.984 176 E CA 0.961 57.306 56.400 -0.092 0.000 0.806 176 E CB -0.432 29.237 29.700 -0.053 0.000 0.750 176 E HN 0.493 nan 8.360 nan 0.000 0.458 177 G N 0.688 109.268 108.800 -0.366 0.000 2.421 177 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 177 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 177 G C 1.653 176.266 174.900 -0.480 0.000 1.171 177 G CA 0.930 45.554 45.100 -0.794 0.000 0.775 177 G HN 0.226 nan 8.290 nan 0.000 0.543 178 V N 1.689 121.416 119.914 -0.311 0.000 2.343 178 V HA -0.154 3.966 4.120 0.000 0.000 0.247 178 V C 3.343 179.414 176.094 -0.039 0.000 1.051 178 V CA 2.053 64.308 62.300 -0.075 0.000 1.036 178 V CB -0.915 30.908 31.823 -0.000 0.000 0.654 178 V HN 0.473 nan 8.190 nan 0.000 0.451 179 A N -0.128 122.652 122.820 -0.066 0.000 1.972 179 A HA -0.259 4.061 4.320 0.000 0.000 0.219 179 A C 2.399 179.949 177.584 -0.057 0.000 1.169 179 A CA 2.048 54.057 52.037 -0.047 0.000 0.635 179 A CB -0.561 18.407 19.000 -0.052 0.000 0.810 179 A HN 0.506 nan 8.150 nan 0.000 0.446 180 R N -0.549 119.886 120.500 -0.108 0.000 2.115 180 R HA -0.038 4.303 4.340 0.000 0.000 0.226 180 R C 1.766 178.065 176.300 -0.003 0.000 1.100 180 R CA 1.399 57.399 56.100 -0.166 0.000 0.980 180 R CB -0.241 29.795 30.300 -0.440 0.000 0.875 180 R HN 0.314 nan 8.270 nan 0.000 0.445 181 V N 0.698 120.699 119.914 0.146 0.000 2.323 181 V HA -0.168 3.952 4.120 0.000 0.000 0.244 181 V C 2.291 178.460 176.094 0.124 0.000 1.041 181 V CA 1.775 64.222 62.300 0.245 0.000 1.025 181 V CB -0.458 31.501 31.823 0.226 0.000 0.656 181 V HN 0.344 nan 8.190 nan 0.000 0.451 182 R N 0.746 121.288 120.500 0.070 0.000 2.096 182 R HA -0.097 4.243 4.340 0.000 0.000 0.235 182 R C 2.055 178.374 176.300 0.032 0.000 1.127 182 R CA 1.721 57.847 56.100 0.044 0.000 0.968 182 R CB -0.329 29.986 30.300 0.025 0.000 0.861 182 R HN 0.521 nan 8.270 nan 0.000 0.440 183 K N 0.265 120.676 120.400 0.018 0.000 2.500 183 K HA 0.193 4.513 4.320 0.000 0.000 0.206 183 K C 0.872 177.479 176.600 0.012 0.000 1.034 183 K CA 0.178 56.470 56.287 0.007 0.000 1.179 183 K CB 0.487 32.980 32.500 -0.012 0.000 0.884 183 K HN 0.020 nan 8.250 nan 0.000 0.493 184 S N 0.839 116.564 115.700 0.042 0.000 2.578 184 S HA 0.156 4.627 4.470 0.000 0.000 0.231 184 S C 0.092 174.730 174.600 0.064 0.000 0.994 184 S CA -0.178 58.057 58.200 0.059 0.000 0.956 184 S CB -0.025 63.248 63.200 0.121 0.000 0.870 184 S HN 0.657 nan 8.310 nan 0.000 0.494 185 K N 0.500 120.931 120.400 0.051 0.000 3.088 185 K HA -0.219 4.101 4.320 0.000 0.000 0.273 185 K C 0.775 177.407 176.600 0.053 0.000 1.111 185 K CA 0.388 56.702 56.287 0.044 0.000 0.803 185 K CB -2.111 30.410 32.500 0.034 0.000 1.226 185 K HN 0.593 nan 8.250 nan 0.000 0.485 186 G N 0.019 108.862 108.800 0.072 0.000 2.143 186 G HA2 -0.314 3.646 3.960 0.000 0.000 0.249 186 G HA3 -0.314 3.646 3.960 0.000 0.000 0.249 186 G C 0.528 175.478 174.900 0.085 0.000 0.981 186 G CA 0.516 45.660 45.100 0.074 0.000 0.665 186 G HN 0.187 nan 8.290 nan 0.000 0.528 187 K N -0.812 119.652 120.400 0.106 0.000 2.417 187 K HA 0.272 4.592 4.320 0.000 0.000 0.196 187 K C -0.051 176.667 176.600 0.196 0.000 1.023 187 K CA -0.094 56.263 56.287 0.117 0.000 1.122 187 K CB 0.253 32.809 32.500 0.094 0.000 0.850 187 K HN 0.595 nan 8.250 nan 0.000 0.521 188 Y N 0.052 120.393 120.300 0.069 0.000 2.421 188 Y HA 0.496 5.046 4.550 0.000 0.000 0.339 188 Y C -1.457 174.520 175.900 0.128 0.000 0.996 188 Y CA -1.352 56.806 58.100 0.097 0.000 1.046 188 Y CB 1.627 40.130 38.460 0.070 0.000 1.226 188 Y HN -0.037 nan 8.280 nan 0.000 0.445 189 A N 5.000 127.527 122.820 -0.489 0.000 2.350 189 A HA 0.646 4.966 4.320 0.000 0.000 0.324 189 A C -2.422 174.892 177.584 -0.451 0.000 1.118 189 A CA -0.570 51.302 52.037 -0.274 0.000 0.783 189 A CB 0.865 19.791 19.000 -0.123 0.000 1.236 189 A HN 0.709 nan 8.150 nan 0.000 0.457 190 Y N 1.662 121.827 120.300 -0.224 0.000 2.393 190 Y HA 0.630 5.180 4.550 0.001 0.000 0.341 190 Y C -1.006 174.906 175.900 0.021 0.000 0.988 190 Y CA -1.157 56.903 58.100 -0.067 0.000 1.078 190 Y CB 1.499 40.049 38.460 0.149 0.000 1.203 190 Y HN 0.559 nan 8.280 nan 0.000 0.453 191 L N 8.079 129.011 121.223 -0.485 0.000 2.262 191 L HA 0.563 4.903 4.340 0.000 0.000 0.288 191 L C -0.721 175.831 176.870 -0.530 0.000 1.035 191 L CA -0.460 54.184 54.840 -0.328 0.000 0.820 191 L CB 0.536 42.535 42.059 -0.100 0.000 1.204 191 L HN 0.642 nan 8.230 nan 0.000 0.424 192 L N -0.206 120.843 121.223 -0.289 0.000 2.491 192 L HA 0.637 4.977 4.340 0.000 0.000 0.254 192 L C -0.804 176.039 176.870 -0.045 0.000 1.048 192 L CA -1.115 53.626 54.840 -0.165 0.000 0.855 192 L CB 1.847 43.896 42.059 -0.016 0.000 1.466 192 L HN 0.339 nan 8.230 nan 0.000 0.409 193 E N 0.803 121.005 120.200 0.003 0.000 2.384 193 E HA 0.049 4.399 4.350 0.000 0.000 0.266 193 E C 0.941 177.578 176.600 0.061 0.000 1.012 193 E CA 0.456 56.855 56.400 -0.002 0.000 0.901 193 E CB 1.294 31.018 29.700 0.040 0.000 0.967 193 E HN 0.775 nan 8.360 nan 0.000 0.435 194 S N 2.320 118.021 115.700 0.002 0.000 2.389 194 S HA -0.319 4.152 4.470 0.000 0.000 0.231 194 S C 2.005 176.689 174.600 0.140 0.000 1.052 194 S CA 2.123 60.349 58.200 0.044 0.000 1.053 194 S CB -1.071 62.115 63.200 -0.024 0.000 0.886 194 S HN 0.753 nan 8.310 nan 0.000 0.456 195 T N -0.061 114.583 114.554 0.151 0.000 2.635 195 T HA -0.176 4.174 4.350 0.000 0.000 0.267 195 T C 1.722 176.766 174.700 0.573 0.000 1.040 195 T CA 1.726 64.010 62.100 0.308 0.000 1.156 195 T CB -0.645 68.443 68.868 0.367 0.000 0.863 195 T HN 0.335 nan 8.240 nan 0.000 0.430 196 M N 2.235 122.115 119.600 0.466 0.000 2.132 196 M HA 0.047 4.527 4.480 0.000 0.000 0.263 196 M C 2.081 178.610 176.300 0.382 0.000 1.065 196 M CA 1.287 56.848 55.300 0.435 0.000 1.122 196 M CB -1.125 31.694 32.600 0.365 0.000 1.365 196 M HN 0.212 nan 8.290 nan 0.000 0.411 197 N N 0.517 119.396 118.700 0.298 0.000 2.036 197 N HA -0.205 4.535 4.740 0.000 0.000 0.195 197 N C 1.491 177.150 175.510 0.248 0.000 1.037 197 N CA 2.103 55.295 53.050 0.236 0.000 0.855 197 N CB -0.232 38.357 38.487 0.170 0.000 1.033 197 N HN 0.582 nan 8.380 nan 0.000 0.423 198 E N -1.256 119.129 120.200 0.309 0.000 2.153 198 E HA -0.214 4.136 4.350 0.000 0.000 0.194 198 E C 1.729 178.569 176.600 0.400 0.000 0.988 198 E CA 0.892 57.508 56.400 0.360 0.000 0.811 198 E CB -0.279 29.665 29.700 0.406 0.000 0.746 198 E HN 0.491 nan 8.360 nan 0.000 0.466 199 Y N 1.583 122.053 120.300 0.284 0.000 2.163 199 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 199 Y C 1.963 177.843 175.900 -0.032 0.000 1.136 199 Y CA 1.221 59.282 58.100 -0.065 0.000 1.147 199 Y CB -0.079 38.144 38.460 -0.395 0.000 0.987 199 Y HN -0.063 nan 8.280 nan 0.000 0.509 200 I N 0.883 121.398 120.570 -0.093 0.000 2.315 200 I HA -0.250 3.920 4.170 0.000 0.000 0.248 200 I C 2.381 178.438 176.117 -0.099 0.000 1.117 200 I CA 1.668 62.865 61.300 -0.172 0.000 1.404 200 I CB -1.392 36.629 38.000 0.035 0.000 1.071 200 I HN 0.418 nan 8.210 nan 0.000 0.419 201 E N 0.664 120.873 120.200 0.015 0.000 2.209 201 E HA -0.221 4.130 4.350 0.000 0.000 0.196 201 E C 1.347 177.960 176.600 0.023 0.000 0.993 201 E CA 0.882 57.309 56.400 0.046 0.000 0.819 201 E CB 0.244 30.008 29.700 0.106 0.000 0.745 201 E HN 0.410 nan 8.360 nan 0.000 0.477 202 Q N 0.312 120.105 119.800 -0.013 0.000 2.222 202 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 202 Q C -0.285 175.646 176.000 -0.114 0.000 0.877 202 Q CA 0.154 55.954 55.803 -0.006 0.000 0.958 202 Q CB 0.682 29.472 28.738 0.087 0.000 1.075 202 Q HN 0.031 nan 8.270 nan 0.000 0.483 203 R N 1.516 121.911 120.500 -0.175 0.000 2.562 203 R HA 0.289 4.629 4.340 0.000 0.000 0.298 203 R C 0.211 176.455 176.300 -0.092 0.000 0.961 203 R CA -0.435 55.551 56.100 -0.189 0.000 0.881 203 R CB 1.602 31.707 30.300 -0.324 0.000 1.159 203 R HN 0.144 nan 8.270 nan 0.000 0.450 204 K N 2.676 123.039 120.400 -0.061 0.000 2.219 204 K HA 0.228 4.549 4.320 0.000 0.000 0.258 204 K C -1.540 175.043 176.600 -0.029 0.000 1.008 204 K CA -1.150 55.119 56.287 -0.030 0.000 0.928 204 K CB 0.434 32.924 32.500 -0.017 0.000 0.983 204 K HN 0.222 nan 8.250 nan 0.000 0.484 205 P HA -0.014 nan 4.420 nan 0.000 0.261 205 P C -0.514 176.785 177.300 -0.001 0.000 1.297 205 P CA -0.042 63.055 63.100 -0.004 0.000 0.757 205 P CB -0.822 30.879 31.700 0.001 0.000 1.149 206 c N 0.982 119.578 118.600 -0.007 0.000 4.167 206 c HA -0.120 4.450 4.570 0.000 0.000 0.302 206 c C 1.105 175.203 174.090 0.012 0.000 1.384 206 c CA 0.882 57.212 56.329 0.001 0.000 2.041 206 c CB -3.117 39.397 42.510 0.006 0.000 1.303 206 c HN 0.533 nan 8.230 nan 0.000 0.718 207 D N -0.511 119.898 120.400 0.015 0.000 2.440 207 D HA 0.166 4.806 4.640 0.000 0.000 0.216 207 D C 0.512 176.832 176.300 0.034 0.000 1.150 207 D CA 0.738 54.752 54.000 0.023 0.000 0.832 207 D CB 0.123 40.936 40.800 0.022 0.000 0.992 207 D HN 0.704 nan 8.370 nan 0.000 0.502 208 T N -1.924 112.653 114.554 0.038 0.000 2.930 208 T HA 0.736 5.086 4.350 0.000 0.000 0.290 208 T C -0.081 174.652 174.700 0.056 0.000 1.052 208 T CA -0.965 61.167 62.100 0.054 0.000 1.017 208 T CB 2.418 71.326 68.868 0.067 0.000 1.137 208 T HN 0.256 nan 8.240 nan 0.000 0.511 209 M N -0.067 119.572 119.600 0.064 0.000 2.534 209 M HA 0.571 5.051 4.480 0.000 0.000 0.280 209 M C -1.666 174.675 176.300 0.068 0.000 1.217 209 M CA -0.991 54.348 55.300 0.064 0.000 0.893 209 M CB 2.308 34.938 32.600 0.050 0.000 1.730 209 M HN 0.727 nan 8.290 nan 0.000 0.483 210 K N 2.690 123.134 120.400 0.073 0.000 2.234 210 K HA 0.643 4.963 4.320 0.000 0.000 0.282 210 K C -1.219 175.408 176.600 0.045 0.000 1.039 210 K CA -0.610 55.717 56.287 0.066 0.000 0.928 210 K CB 1.162 33.710 32.500 0.080 0.000 1.039 210 K HN 0.712 nan 8.250 nan 0.000 0.470 211 V N 0.685 120.618 119.914 0.033 0.000 2.656 211 V HA 0.882 5.002 4.120 0.000 0.000 0.307 211 V C 0.066 176.170 176.094 0.016 0.000 1.051 211 V CA 0.121 62.434 62.300 0.022 0.000 0.893 211 V CB 0.674 32.506 31.823 0.016 0.000 0.999 211 V HN 1.102 nan 8.190 nan 0.000 0.426 212 G N 2.420 111.229 108.800 0.014 0.000 2.757 212 G HA2 0.373 4.334 3.960 0.000 0.000 0.638 212 G HA3 0.373 4.334 3.960 0.000 0.000 0.638 212 G C 0.121 175.027 174.900 0.011 0.000 1.344 212 G CA -0.089 45.019 45.100 0.014 0.000 0.855 212 G HN 2.065 nan 8.290 nan 0.000 0.537 213 G N -0.469 108.338 108.800 0.012 0.000 2.502 213 G HA2 0.548 4.508 3.960 0.000 0.000 0.305 213 G HA3 0.548 4.508 3.960 0.000 0.000 0.305 213 G C 0.116 175.011 174.900 -0.008 0.000 1.190 213 G CA -0.241 44.860 45.100 0.001 0.000 0.933 213 G HN 0.829 nan 8.290 nan 0.000 0.503 214 N N -0.675 118.005 118.700 -0.034 0.000 2.479 214 N HA 0.055 4.795 4.740 0.000 0.000 0.257 214 N C 1.074 176.540 175.510 -0.073 0.000 1.232 214 N CA -0.523 52.481 53.050 -0.076 0.000 0.920 214 N CB 1.439 39.860 38.487 -0.109 0.000 1.105 214 N HN 0.141 nan 8.380 nan 0.000 0.444 215 L N 0.518 121.651 121.223 -0.151 0.000 2.341 215 L HA 0.056 4.396 4.340 0.000 0.000 0.214 215 L C 0.529 177.284 176.870 -0.191 0.000 1.115 215 L CA 1.170 55.924 54.840 -0.143 0.000 0.820 215 L CB -0.645 41.153 42.059 -0.435 0.000 0.944 215 L HN 0.678 nan 8.230 nan 0.000 0.452 216 D N -4.039 116.178 120.400 -0.305 0.000 2.692 216 D HA 0.334 4.974 4.640 0.000 0.000 0.303 216 D C -0.917 175.247 176.300 -0.227 0.000 1.278 216 D CA -0.661 53.184 54.000 -0.258 0.000 0.852 216 D CB 1.015 41.545 40.800 -0.449 0.000 1.375 216 D HN -0.272 nan 8.370 nan 0.000 0.453 217 S N -0.685 114.905 115.700 -0.183 0.000 2.647 217 S HA 0.705 5.176 4.470 0.000 0.000 0.300 217 S C -0.769 173.713 174.600 -0.197 0.000 1.129 217 S CA -0.833 57.260 58.200 -0.180 0.000 1.029 217 S CB 1.193 64.316 63.200 -0.128 0.000 1.007 217 S HN 0.514 nan 8.310 nan 0.000 0.484 218 K N 0.900 121.150 120.400 -0.250 0.000 2.175 218 K HA 0.935 5.256 4.320 0.000 0.000 0.257 218 K C -0.230 176.167 176.600 -0.338 0.000 1.026 218 K CA -1.183 54.942 56.287 -0.269 0.000 0.866 218 K CB 0.652 32.985 32.500 -0.278 0.000 1.474 218 K HN 0.617 nan 8.250 nan 0.000 0.442 219 G N -0.508 108.068 108.800 -0.373 0.000 2.692 219 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 219 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 219 G C -1.907 172.726 174.900 -0.446 0.000 1.423 219 G CA -0.565 44.263 45.100 -0.454 0.000 0.843 219 G HN 0.245 nan 8.290 nan 0.000 0.486 220 Y N -0.306 119.663 120.300 -0.552 0.000 2.334 220 Y HA 0.732 5.283 4.550 0.000 0.000 0.328 220 Y C 0.897 176.378 175.900 -0.699 0.000 1.130 220 Y CA -0.828 56.869 58.100 -0.671 0.000 1.163 220 Y CB 2.148 40.011 38.460 -0.995 0.000 1.207 220 Y HN 0.755 nan 8.280 nan 0.000 0.471 221 G N 1.762 110.527 108.800 -0.060 0.000 2.619 221 G HA2 0.617 4.578 3.960 0.000 0.000 0.296 221 G HA3 0.617 4.578 3.960 0.000 0.000 0.296 221 G C -1.506 173.748 174.900 0.589 0.000 1.334 221 G CA -0.960 44.303 45.100 0.273 0.000 0.934 221 G HN 0.542 nan 8.290 nan 0.000 0.476 222 I N 1.474 122.355 120.570 0.518 0.000 2.396 222 I HA 0.419 4.589 4.170 0.000 0.000 0.289 222 I C 0.820 177.027 176.117 0.151 0.000 1.056 222 I CA -0.212 61.270 61.300 0.303 0.000 1.365 222 I CB 1.398 39.507 38.000 0.183 0.000 1.407 222 I HN 0.514 nan 8.210 nan 0.000 0.509 223 A N 5.151 127.957 122.820 -0.023 0.000 2.312 223 A HA 0.837 5.157 4.320 0.000 0.000 0.326 223 A C -0.063 177.380 177.584 -0.236 0.000 1.172 223 A CA -0.366 51.478 52.037 -0.322 0.000 0.821 223 A CB 0.977 19.605 19.000 -0.620 0.000 1.166 223 A HN 0.717 nan 8.150 nan 0.000 0.493 224 T N 0.019 114.415 114.554 -0.264 0.000 2.903 224 T HA 0.774 5.125 4.350 0.000 0.000 0.299 224 T C -3.172 171.392 174.700 -0.226 0.000 1.093 224 T CA -1.873 60.108 62.100 -0.199 0.000 1.002 224 T CB 1.866 70.651 68.868 -0.138 0.000 1.127 224 T HN 0.444 nan 8.240 nan 0.000 0.488 225 P HA 0.223 nan 4.420 nan 0.000 0.272 225 P C -0.575 176.628 177.300 -0.162 0.000 1.230 225 P CA -0.509 62.473 63.100 -0.197 0.000 0.788 225 P CB 0.678 32.279 31.700 -0.165 0.000 0.949 226 K N 0.492 120.797 120.400 -0.159 0.000 2.401 226 K HA 0.295 4.615 4.320 0.000 0.000 0.278 226 K C 1.126 177.672 176.600 -0.090 0.000 1.018 226 K CA 0.947 57.163 56.287 -0.118 0.000 0.981 226 K CB -0.365 32.068 32.500 -0.111 0.000 0.933 226 K HN 0.853 nan 8.250 nan 0.000 0.477 227 G N 1.534 110.292 108.800 -0.071 0.000 2.137 227 G HA2 -0.261 3.699 3.960 0.000 0.000 0.237 227 G HA3 -0.261 3.699 3.960 0.000 0.000 0.237 227 G C 0.032 174.897 174.900 -0.059 0.000 1.002 227 G CA 0.323 45.390 45.100 -0.056 0.000 0.702 227 G HN 0.556 nan 8.290 nan 0.000 0.515 228 S N -0.033 115.625 115.700 -0.070 0.000 2.545 228 S HA 0.573 5.043 4.470 0.000 0.000 0.275 228 S C 1.780 176.346 174.600 -0.057 0.000 1.299 228 S CA 0.755 58.911 58.200 -0.074 0.000 1.048 228 S CB 1.054 64.197 63.200 -0.094 0.000 0.938 228 S HN 1.409 nan 8.310 nan 0.000 0.496 229 S N 4.670 120.337 115.700 -0.055 0.000 2.561 229 S HA 0.097 4.567 4.470 0.000 0.000 0.225 229 S C 1.325 175.903 174.600 -0.036 0.000 0.977 229 S CA 0.202 58.379 58.200 -0.038 0.000 0.926 229 S CB -0.387 62.793 63.200 -0.034 0.000 0.769 229 S HN 0.732 nan 8.310 nan 0.000 0.533 230 L N 0.608 121.796 121.223 -0.059 0.000 2.463 230 L HA 0.297 4.638 4.340 0.000 0.000 0.219 230 L C 2.749 179.605 176.870 -0.024 0.000 1.088 230 L CA 0.443 55.252 54.840 -0.052 0.000 0.849 230 L CB -0.878 41.104 42.059 -0.129 0.000 1.012 230 L HN 0.465 nan 8.230 nan 0.000 0.468 231 G N 1.150 109.929 108.800 -0.036 0.000 2.553 231 G HA2 -0.428 3.532 3.960 0.000 0.000 0.218 231 G HA3 -0.428 3.532 3.960 0.000 0.000 0.218 231 G C 1.272 176.174 174.900 0.003 0.000 1.195 231 G CA 1.565 46.651 45.100 -0.023 0.000 0.779 231 G HN 0.404 nan 8.290 nan 0.000 0.577 232 N N 1.211 119.913 118.700 0.004 0.000 2.025 232 N HA -0.052 4.688 4.740 0.000 0.000 0.194 232 N C 2.425 177.951 175.510 0.027 0.000 1.044 232 N CA 2.415 55.473 53.050 0.014 0.000 0.851 232 N CB -0.592 37.901 38.487 0.011 0.000 1.036 232 N HN 0.306 nan 8.380 nan 0.000 0.422 233 A N 0.013 122.854 122.820 0.035 0.000 1.883 233 A HA -0.103 4.217 4.320 0.000 0.000 0.217 233 A C 2.487 180.108 177.584 0.062 0.000 1.186 233 A CA 1.917 53.986 52.037 0.053 0.000 0.624 233 A CB -1.050 17.996 19.000 0.076 0.000 0.822 233 A HN 0.222 nan 8.150 nan 0.000 0.444 234 V N 0.875 120.831 119.914 0.069 0.000 2.343 234 V HA -0.276 3.844 4.120 0.000 0.000 0.247 234 V C 2.445 178.574 176.094 0.058 0.000 1.051 234 V CA 2.334 64.680 62.300 0.075 0.000 1.036 234 V CB -1.195 30.670 31.823 0.070 0.000 0.654 234 V HN 0.779 nan 8.190 nan 0.000 0.451 235 N N 0.488 119.219 118.700 0.052 0.000 2.069 235 N HA -0.166 4.574 4.740 0.000 0.000 0.191 235 N C 1.671 177.204 175.510 0.039 0.000 1.031 235 N CA 1.764 54.847 53.050 0.055 0.000 0.852 235 N CB -0.323 38.192 38.487 0.046 0.000 1.018 235 N HN 0.451 nan 8.380 nan 0.000 0.423 236 L N -0.412 120.827 121.223 0.027 0.000 2.141 236 L HA -0.034 4.306 4.340 0.000 0.000 0.209 236 L C 2.420 179.283 176.870 -0.012 0.000 1.094 236 L CA 1.026 55.872 54.840 0.011 0.000 0.763 236 L CB -0.655 41.411 42.059 0.012 0.000 0.908 236 L HN 0.260 nan 8.230 nan 0.000 0.437 237 A N -0.124 122.690 122.820 -0.010 0.000 1.902 237 A HA -0.144 4.176 4.320 0.000 0.000 0.217 237 A C 2.338 179.879 177.584 -0.071 0.000 1.181 237 A CA 1.674 53.673 52.037 -0.064 0.000 0.623 237 A CB -0.745 18.244 19.000 -0.018 0.000 0.818 237 A HN 0.185 nan 8.150 nan 0.000 0.443 238 V N 0.189 120.102 119.914 -0.002 0.000 2.295 238 V HA -0.265 3.855 4.120 0.000 0.000 0.246 238 V C 2.580 178.690 176.094 0.027 0.000 1.049 238 V CA 1.974 64.295 62.300 0.036 0.000 1.024 238 V CB -0.787 31.104 31.823 0.113 0.000 0.648 238 V HN 0.570 nan 8.190 nan 0.000 0.447 239 L N -0.206 121.028 121.223 0.018 0.000 2.017 239 L HA -0.233 4.107 4.340 0.000 0.000 0.208 239 L C 2.609 179.469 176.870 -0.017 0.000 1.073 239 L CA 2.092 56.938 54.840 0.010 0.000 0.745 239 L CB -0.667 41.398 42.059 0.008 0.000 0.894 239 L HN 0.324 nan 8.230 nan 0.000 0.432 240 K N 0.658 121.026 120.400 -0.054 0.000 2.032 240 K HA -0.194 4.126 4.320 0.000 0.000 0.209 240 K C 2.161 178.701 176.600 -0.100 0.000 1.048 240 K CA 1.380 57.613 56.287 -0.090 0.000 0.927 240 K CB -0.102 32.302 32.500 -0.160 0.000 0.712 240 K HN 0.220 nan 8.250 nan 0.000 0.441 241 L N 0.867 122.018 121.223 -0.120 0.000 2.046 241 L HA -0.206 4.134 4.340 0.000 0.000 0.208 241 L C 2.404 179.265 176.870 -0.014 0.000 1.077 241 L CA 1.469 56.258 54.840 -0.084 0.000 0.747 241 L CB -0.639 41.373 42.059 -0.078 0.000 0.896 241 L HN 0.362 nan 8.230 nan 0.000 0.432 242 N N 0.382 119.090 118.700 0.013 0.000 2.166 242 N HA -0.211 4.529 4.740 0.000 0.000 0.186 242 N C 1.712 177.236 175.510 0.023 0.000 1.019 242 N CA 1.372 54.447 53.050 0.041 0.000 0.856 242 N CB 0.055 38.576 38.487 0.056 0.000 0.993 242 N HN 0.285 nan 8.380 nan 0.000 0.426 243 E N -0.567 119.637 120.200 0.007 0.000 2.274 243 E HA -0.104 4.246 4.350 0.000 0.000 0.194 243 E C 1.565 178.168 176.600 0.005 0.000 0.996 243 E CA 0.584 56.986 56.400 0.004 0.000 0.840 243 E CB 0.030 29.729 29.700 -0.003 0.000 0.772 243 E HN 0.597 nan 8.360 nan 0.000 0.491 244 Q N -0.924 118.877 119.800 0.001 0.000 2.389 244 Q HA 0.055 4.396 4.340 0.000 0.000 0.204 244 Q C 1.199 177.210 176.000 0.018 0.000 0.944 244 Q CA 0.576 56.383 55.803 0.008 0.000 0.908 244 Q CB 0.784 29.525 28.738 0.005 0.000 1.002 244 Q HN 0.375 nan 8.270 nan 0.000 0.493 245 G N 0.754 109.568 108.800 0.022 0.000 2.175 245 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 245 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 245 G C 0.592 175.516 174.900 0.040 0.000 0.982 245 G CA 0.239 45.358 45.100 0.033 0.000 0.641 245 G HN 0.336 nan 8.290 nan 0.000 0.527 246 L N 0.667 121.909 121.223 0.031 0.000 2.012 246 L HA 0.043 4.383 4.340 0.000 0.000 0.210 246 L C 2.773 179.664 176.870 0.034 0.000 1.073 246 L CA 2.670 57.525 54.840 0.026 0.000 0.748 246 L CB -0.835 41.230 42.059 0.010 0.000 0.891 246 L HN 0.487 nan 8.230 nan 0.000 0.431 247 L N -0.334 120.924 121.223 0.059 0.000 2.083 247 L HA -0.245 4.095 4.340 0.000 0.000 0.209 247 L C 2.354 179.328 176.870 0.173 0.000 1.083 247 L CA 1.463 56.379 54.840 0.127 0.000 0.752 247 L CB -0.737 41.439 42.059 0.195 0.000 0.899 247 L HN 0.303 nan 8.230 nan 0.000 0.433 248 D N 0.040 120.513 120.400 0.123 0.000 2.149 248 D HA -0.173 4.467 4.640 0.000 0.000 0.201 248 D C 2.081 178.459 176.300 0.129 0.000 0.972 248 D CA 0.951 55.022 54.000 0.118 0.000 0.835 248 D CB 0.006 40.854 40.800 0.079 0.000 0.966 248 D HN 0.297 nan 8.370 nan 0.000 0.476 249 K N 1.180 121.640 120.400 0.099 0.000 2.032 249 K HA -0.131 4.189 4.320 0.000 0.000 0.209 249 K C 2.298 178.971 176.600 0.121 0.000 1.048 249 K CA 0.848 57.188 56.287 0.088 0.000 0.927 249 K CB -0.186 32.346 32.500 0.054 0.000 0.712 249 K HN 0.090 nan 8.250 nan 0.000 0.441 250 L N 0.866 122.168 121.223 0.131 0.000 2.083 250 L HA -0.166 4.174 4.340 0.000 0.000 0.209 250 L C 2.775 179.941 176.870 0.494 0.000 1.083 250 L CA 1.446 56.411 54.840 0.207 0.000 0.752 250 L CB -0.411 41.593 42.059 -0.092 0.000 0.899 250 L HN 0.305 nan 8.230 nan 0.000 0.433 251 K N 0.125 120.812 120.400 0.478 0.000 2.097 251 K HA -0.146 4.174 4.320 0.000 0.000 0.205 251 K C 1.930 178.796 176.600 0.445 0.000 1.050 251 K CA 1.096 57.664 56.287 0.468 0.000 0.938 251 K CB 0.093 32.628 32.500 0.059 0.000 0.718 251 K HN 0.287 nan 8.250 nan 0.000 0.442 252 N N 1.380 120.269 118.700 0.316 0.000 2.084 252 N HA -0.206 4.534 4.740 0.000 0.000 0.190 252 N C 1.650 177.301 175.510 0.236 0.000 1.030 252 N CA 1.211 54.445 53.050 0.308 0.000 0.849 252 N CB -0.178 38.432 38.487 0.206 0.000 1.012 252 N HN 0.293 nan 8.380 nan 0.000 0.423 253 K N 0.089 120.567 120.400 0.129 0.000 2.032 253 K HA -0.153 4.167 4.320 0.000 0.000 0.209 253 K C 1.553 178.022 176.600 -0.219 0.000 1.048 253 K CA 1.460 57.674 56.287 -0.122 0.000 0.927 253 K CB -0.169 32.152 32.500 -0.299 0.000 0.712 253 K HN 0.196 nan 8.250 nan 0.000 0.441 254 W N -1.122 120.312 121.300 0.223 0.000 3.077 254 W HA 0.087 4.747 4.660 0.000 0.000 0.266 254 W C 1.852 178.339 176.519 -0.054 0.000 1.300 254 W CA -0.691 56.701 57.345 0.077 0.000 1.586 254 W CB 0.104 29.574 29.460 0.017 0.000 1.103 254 W HN 0.199 nan 8.180 nan 0.000 0.652 255 W N -2.025 119.293 121.300 0.030 0.000 2.644 255 W HA -0.009 4.651 4.660 0.001 0.000 0.279 255 W C 1.178 177.383 176.519 -0.524 0.000 1.164 255 W CA 0.917 58.084 57.345 -0.296 0.000 1.457 255 W CB -0.458 28.574 29.460 -0.713 0.000 1.087 255 W HN -0.076 nan 8.180 nan 0.000 0.573 256 Y N -0.448 120.063 120.300 0.352 0.000 2.581 256 Y HA 0.065 4.616 4.550 0.000 0.000 0.271 256 Y C 1.932 177.900 175.900 0.113 0.000 1.100 256 Y CA -0.024 58.197 58.100 0.201 0.000 1.281 256 Y CB -0.928 37.639 38.460 0.178 0.000 1.237 256 Y HN -0.259 nan 8.280 nan 0.000 0.514 257 D N 1.049 121.565 120.400 0.194 0.000 2.149 257 D HA -0.130 4.510 4.640 0.000 0.000 0.198 257 D C 1.068 177.393 176.300 0.042 0.000 0.990 257 D CA 1.417 55.469 54.000 0.086 0.000 0.839 257 D CB -0.094 40.711 40.800 0.008 0.000 0.948 257 D HN 0.339 nan 8.370 nan 0.000 0.460 258 K N 0.519 120.939 120.400 0.033 0.000 2.410 258 K HA 0.209 4.529 4.320 0.000 0.000 0.200 258 K C 0.883 177.508 176.600 0.041 0.000 1.023 258 K CA -0.286 56.015 56.287 0.023 0.000 1.149 258 K CB 0.919 33.435 32.500 0.026 0.000 0.859 258 K HN -0.044 nan 8.250 nan 0.000 0.514 259 G N 2.265 111.106 108.800 0.068 0.000 2.432 259 G HA2 -0.071 3.889 3.960 0.000 0.000 0.239 259 G HA3 -0.071 3.889 3.960 0.000 0.000 0.239 259 G C 0.100 175.020 174.900 0.034 0.000 1.291 259 G CA -0.297 44.839 45.100 0.059 0.000 0.863 259 G HN 0.393 nan 8.290 nan 0.000 0.560 260 E N 0.463 120.664 120.200 0.003 0.000 2.869 260 E HA 0.326 4.676 4.350 0.000 0.000 0.207 260 E C -0.157 176.446 176.600 0.006 0.000 0.986 260 E CA -0.587 55.814 56.400 0.002 0.000 1.131 260 E CB 0.021 29.713 29.700 -0.013 0.000 1.098 260 E HN 0.293 nan 8.360 nan 0.000 0.459 261 c N 0.000 118.613 118.600 0.022 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.343 56.329 0.024 0.000 1.963 261 c CB 0.000 42.524 42.510 0.024 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568