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 3m3l_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.616 176.600 0.026 0.000 0.988 4 K CA 0.000 56.296 56.287 0.014 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 5 T N 2.678 117.248 114.554 0.025 0.000 2.817 5 T HA 0.116 4.463 4.350 -0.006 0.000 0.295 5 T C 0.023 174.732 174.700 0.014 0.000 0.958 5 T CA -0.351 61.775 62.100 0.043 0.000 1.157 5 T CB 0.492 69.377 68.868 0.029 0.000 0.898 5 T HN 0.291 nan 8.240 nan 0.000 0.536 6 V N 5.283 125.205 119.914 0.012 0.000 2.521 6 V HA 0.073 4.190 4.120 -0.006 0.000 0.286 6 V C 0.549 176.634 176.094 -0.015 0.000 1.034 6 V CA -0.366 61.869 62.300 -0.109 0.000 1.045 6 V CB 0.850 32.410 31.823 -0.438 0.000 0.974 6 V HN 0.644 nan 8.190 nan 0.000 0.480 7 V N 6.737 126.624 119.914 -0.046 0.000 2.406 7 V HA 0.248 4.364 4.120 -0.006 0.000 0.272 7 V C 0.110 176.189 176.094 -0.025 0.000 1.043 7 V CA -0.311 61.982 62.300 -0.012 0.000 0.915 7 V CB 1.515 33.325 31.823 -0.022 0.000 0.988 7 V HN 0.611 nan 8.190 nan 0.000 0.466 8 V N 4.409 124.335 119.914 0.021 0.000 2.370 8 V HA 0.333 4.449 4.120 -0.006 0.000 0.279 8 V C 0.463 176.535 176.094 -0.038 0.000 1.029 8 V CA -0.258 62.040 62.300 -0.003 0.000 0.870 8 V CB 1.695 33.555 31.823 0.062 0.000 0.984 8 V HN 0.908 nan 8.190 nan 0.000 0.451 9 T N 3.880 118.396 114.554 -0.064 0.000 2.845 9 T HA 0.577 4.924 4.350 -0.006 0.000 0.288 9 T C -0.144 174.494 174.700 -0.102 0.000 0.980 9 T CA 0.163 62.214 62.100 -0.081 0.000 1.071 9 T CB 1.199 70.022 68.868 -0.076 0.000 0.941 9 T HN 0.945 nan 8.240 nan 0.000 0.487 10 T N 3.453 117.925 114.554 -0.137 0.000 2.647 10 T HA 0.693 5.039 4.350 -0.006 0.000 0.295 10 T C -1.727 172.855 174.700 -0.196 0.000 1.126 10 T CA -0.689 61.316 62.100 -0.159 0.000 1.040 10 T CB 1.112 69.883 68.868 -0.162 0.000 1.472 10 T HN 0.677 nan 8.240 nan 0.000 0.500 11 I N 1.310 121.754 120.570 -0.210 0.000 2.686 11 I HA 0.521 4.687 4.170 -0.006 0.000 0.295 11 I C -1.232 174.790 176.117 -0.158 0.000 1.114 11 I CA -1.274 59.886 61.300 -0.233 0.000 1.038 11 I CB 1.784 39.533 38.000 -0.419 0.000 1.238 11 I HN 0.585 nan 8.210 nan 0.000 0.420 12 L N 6.147 127.300 121.223 -0.116 0.000 2.454 12 L HA 0.281 4.618 4.340 -0.006 0.000 0.284 12 L C -0.597 176.265 176.870 -0.015 0.000 1.139 12 L CA 0.397 55.205 54.840 -0.052 0.000 0.911 12 L CB -0.155 41.891 42.059 -0.022 0.000 1.262 12 L HN 0.470 nan 8.230 nan 0.000 0.453 13 E N 2.121 122.330 120.200 0.016 0.000 2.294 13 E HA 0.301 4.647 4.350 -0.006 0.000 0.272 13 E C -1.100 175.535 176.600 0.057 0.000 0.896 13 E CA -0.373 56.079 56.400 0.087 0.000 0.802 13 E CB 1.513 31.311 29.700 0.163 0.000 1.267 13 E HN 0.332 nan 8.360 nan 0.000 0.406 14 S N 5.418 121.095 115.700 -0.038 0.000 2.565 14 S HA 0.295 4.762 4.470 -0.006 0.000 0.276 14 S C -1.915 172.260 174.600 -0.708 0.000 1.326 14 S CA -0.871 57.145 58.200 -0.308 0.000 1.045 14 S CB 0.971 64.064 63.200 -0.178 0.000 0.918 14 S HN 0.521 nan 8.310 nan 0.000 0.505 15 P HA 0.210 nan 4.420 nan 0.000 0.254 15 P C -0.143 176.684 177.300 -0.789 0.000 1.620 15 P CA -0.061 62.416 63.100 -1.038 0.000 1.050 15 P CB -0.063 30.864 31.700 -1.289 0.000 1.539 16 Y N 0.085 120.161 120.300 -0.374 0.000 2.153 16 Y HA 0.012 4.558 4.550 -0.006 0.000 0.289 16 Y C 1.403 177.159 175.900 -0.240 0.000 1.127 16 Y CA 1.102 59.089 58.100 -0.189 0.000 1.131 16 Y CB -0.052 38.374 38.460 -0.056 0.000 0.995 16 Y HN -0.233 nan 8.280 nan 0.000 0.505 17 V N 1.054 120.935 119.914 -0.055 0.000 2.668 17 V HA 0.391 4.507 4.120 -0.006 0.000 0.304 17 V C -0.648 175.409 176.094 -0.062 0.000 1.071 17 V CA -0.960 61.284 62.300 -0.093 0.000 0.894 17 V CB 1.868 33.631 31.823 -0.099 0.000 1.008 17 V HN 0.071 nan 8.190 nan 0.000 0.425 18 M N 4.405 123.989 119.600 -0.027 0.000 2.531 18 M HA 0.629 5.105 4.480 -0.006 0.000 0.286 18 M C -1.037 175.323 176.300 0.099 0.000 1.232 18 M CA -0.786 54.528 55.300 0.023 0.000 0.877 18 M CB 2.466 35.063 32.600 -0.005 0.000 1.726 18 M HN 0.348 nan 8.290 nan 0.000 0.463 19 M N 2.078 121.721 119.600 0.072 0.000 2.188 19 M HA 0.271 4.748 4.480 -0.006 0.000 0.354 19 M C -0.163 176.193 176.300 0.093 0.000 1.342 19 M CA 0.265 55.570 55.300 0.008 0.000 1.117 19 M CB -0.199 32.340 32.600 -0.101 0.000 1.670 19 M HN 0.521 nan 8.290 nan 0.000 0.466 20 K N 2.095 122.548 120.400 0.088 0.000 2.414 20 K HA -0.007 4.309 4.320 -0.006 0.000 0.272 20 K C 1.032 177.728 176.600 0.159 0.000 0.993 20 K CA 0.023 56.383 56.287 0.121 0.000 0.964 20 K CB 0.948 33.501 32.500 0.087 0.000 0.925 20 K HN 0.517 nan 8.250 nan 0.000 0.487 21 K N 1.452 121.916 120.400 0.106 0.000 2.113 21 K HA -0.177 4.140 4.320 -0.006 0.000 0.208 21 K C 0.704 177.301 176.600 -0.005 0.000 1.047 21 K CA 1.688 58.015 56.287 0.067 0.000 0.928 21 K CB 0.037 32.565 32.500 0.048 0.000 0.716 21 K HN 0.549 nan 8.250 nan 0.000 0.446 22 N N 0.187 118.879 118.700 -0.013 0.000 3.025 22 N HA -0.011 4.725 4.740 -0.006 0.000 0.315 22 N C 0.005 175.455 175.510 -0.099 0.000 1.511 22 N CA -0.238 52.762 53.050 -0.083 0.000 1.097 22 N CB -0.142 38.318 38.487 -0.045 0.000 1.395 22 N HN 0.332 nan 8.380 nan 0.000 0.511 23 H N -0.624 118.416 119.070 -0.050 0.000 2.535 23 H HA 0.062 4.615 4.556 -0.006 0.000 0.273 23 H C 1.423 176.699 175.328 -0.087 0.000 0.983 23 H CA 0.732 56.724 56.048 -0.093 0.000 1.238 23 H CB 0.240 29.915 29.762 -0.144 0.000 1.412 23 H HN 0.310 nan 8.280 nan 0.000 0.562 24 E N 1.146 121.140 120.200 -0.343 0.000 2.268 24 E HA -0.126 4.220 4.350 -0.006 0.000 0.195 24 E C 1.139 177.696 176.600 -0.072 0.000 0.995 24 E CA 0.726 57.033 56.400 -0.155 0.000 0.836 24 E CB -0.242 29.329 29.700 -0.215 0.000 0.763 24 E HN 0.495 nan 8.360 nan 0.000 0.491 25 M N 0.595 120.150 119.600 -0.075 0.000 2.495 25 M HA 0.331 4.808 4.480 -0.006 0.000 0.237 25 M C 0.661 176.944 176.300 -0.028 0.000 1.131 25 M CA 0.070 55.343 55.300 -0.044 0.000 1.032 25 M CB -0.217 32.356 32.600 -0.044 0.000 1.513 25 M HN -0.011 nan 8.290 nan 0.000 0.488 26 L N -0.292 120.917 121.223 -0.025 0.000 2.304 26 L HA 0.474 4.810 4.340 -0.006 0.000 0.268 26 L C 0.149 177.001 176.870 -0.029 0.000 1.010 26 L CA -0.709 54.117 54.840 -0.023 0.000 0.813 26 L CB 1.679 43.725 42.059 -0.023 0.000 1.315 26 L HN 0.049 nan 8.230 nan 0.000 0.445 27 E N -0.340 119.841 120.200 -0.031 0.000 2.277 27 E HA 0.490 4.837 4.350 -0.006 0.000 0.266 27 E C 0.023 176.603 176.600 -0.033 0.000 0.901 27 E CA -0.223 56.159 56.400 -0.029 0.000 0.782 27 E CB 2.152 31.841 29.700 -0.019 0.000 1.228 27 E HN 0.764 nan 8.360 nan 0.000 0.424 28 G N 2.765 111.554 108.800 -0.019 0.000 2.652 28 G HA2 -0.406 3.550 3.960 -0.006 0.000 0.318 28 G HA3 -0.406 3.550 3.960 -0.006 0.000 0.318 28 G C 0.705 175.633 174.900 0.046 0.000 1.295 28 G CA 0.638 45.745 45.100 0.012 0.000 0.999 28 G HN 0.636 nan 8.290 nan 0.000 0.548 29 N N 0.894 119.623 118.700 0.047 0.000 2.364 29 N HA -0.039 4.697 4.740 -0.006 0.000 0.183 29 N C 1.927 177.518 175.510 0.134 0.000 1.022 29 N CA 1.449 54.581 53.050 0.138 0.000 0.883 29 N CB -0.271 38.204 38.487 -0.019 0.000 0.965 29 N HN 0.579 nan 8.380 nan 0.000 0.438 30 E N 0.905 121.122 120.200 0.029 0.000 2.338 30 E HA 0.003 4.349 4.350 -0.006 0.000 0.197 30 E C 1.454 178.021 176.600 -0.054 0.000 1.007 30 E CA 0.464 56.870 56.400 0.010 0.000 0.849 30 E CB 0.034 29.732 29.700 -0.003 0.000 0.774 30 E HN 0.304 nan 8.360 nan 0.000 0.506 31 R N -1.012 119.357 120.500 -0.219 0.000 2.237 31 R HA -0.033 4.303 4.340 -0.006 0.000 0.219 31 R C -0.065 175.943 176.300 -0.486 0.000 1.080 31 R CA 0.568 56.410 56.100 -0.431 0.000 0.995 31 R CB 0.039 29.871 30.300 -0.781 0.000 0.875 31 R HN 0.141 nan 8.270 nan 0.000 0.462 32 Y N 0.335 120.647 120.300 0.021 0.000 2.549 32 Y HA 0.311 4.858 4.550 -0.006 0.000 0.339 32 Y C 0.156 176.069 175.900 0.021 0.000 1.053 32 Y CA -1.433 56.668 58.100 0.001 0.000 1.105 32 Y CB 1.361 39.810 38.460 -0.018 0.000 1.258 32 Y HN -0.017 nan 8.280 nan 0.000 0.478 33 E N 0.146 120.437 120.200 0.152 0.000 2.429 33 E HA 0.841 5.188 4.350 -0.006 0.000 0.276 33 E C -0.612 175.843 176.600 -0.242 0.000 0.953 33 E CA -1.186 55.255 56.400 0.069 0.000 0.787 33 E CB 2.679 32.507 29.700 0.213 0.000 1.307 33 E HN 0.909 nan 8.360 nan 0.000 0.458 34 G N 0.031 108.427 108.800 -0.673 0.000 2.347 34 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.341 34 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.341 34 G C -0.522 173.614 174.900 -1.273 0.000 1.287 34 G CA -0.302 43.811 45.100 -1.645 0.000 0.984 34 G HN 0.663 nan 8.290 nan 0.000 0.526 35 Y N -0.186 119.302 120.300 -1.355 0.000 2.128 35 Y HA -0.115 4.431 4.550 -0.005 0.000 0.284 35 Y C 3.024 178.842 175.900 -0.136 0.000 1.154 35 Y CA 3.166 60.955 58.100 -0.518 0.000 1.149 35 Y CB -0.284 38.125 38.460 -0.084 0.000 0.976 35 Y HN 0.551 nan 8.280 nan 0.000 0.505 36 C N -1.014 118.372 119.300 0.143 0.000 2.464 36 C HA -0.055 4.402 4.460 -0.006 0.000 0.278 36 C C 2.690 177.642 174.990 -0.063 0.000 1.375 36 C CA 0.732 59.801 59.018 0.085 0.000 1.761 36 C CB -1.001 26.829 27.740 0.151 0.000 1.944 36 C HN 0.516 nan 8.230 nan 0.000 0.509 37 V N 1.195 121.062 119.914 -0.079 0.000 2.307 37 V HA -0.191 3.926 4.120 -0.006 0.000 0.245 37 V C 2.120 178.214 176.094 -0.001 0.000 1.045 37 V CA 2.183 64.473 62.300 -0.016 0.000 1.024 37 V CB -0.656 31.175 31.823 0.013 0.000 0.651 37 V HN 0.441 nan 8.190 nan 0.000 0.449 38 D N -0.073 120.312 120.400 -0.025 0.000 2.117 38 D HA -0.143 4.493 4.640 -0.006 0.000 0.197 38 D C 1.953 178.202 176.300 -0.085 0.000 0.987 38 D CA 1.141 55.148 54.000 0.012 0.000 0.829 38 D CB -0.324 40.538 40.800 0.103 0.000 0.961 38 D HN 0.329 nan 8.370 nan 0.000 0.460 39 L N 0.946 122.049 121.223 -0.199 0.000 2.017 39 L HA -0.059 4.278 4.340 -0.006 0.000 0.208 39 L C 2.127 178.867 176.870 -0.217 0.000 1.073 39 L CA 1.787 56.476 54.840 -0.252 0.000 0.745 39 L CB -0.891 40.943 42.059 -0.375 0.000 0.894 39 L HN -0.019 nan 8.230 nan 0.000 0.432 40 A N -0.277 122.417 122.820 -0.210 0.000 1.892 40 A HA -0.223 4.094 4.320 -0.006 0.000 0.218 40 A C 2.483 179.806 177.584 -0.435 0.000 1.188 40 A CA 2.294 54.144 52.037 -0.312 0.000 0.631 40 A CB -1.345 17.504 19.000 -0.251 0.000 0.822 40 A HN 0.608 nan 8.150 nan 0.000 0.447 41 A N -0.738 121.972 122.820 -0.183 0.000 1.908 41 A HA -0.188 4.128 4.320 -0.006 0.000 0.218 41 A C 1.996 179.513 177.584 -0.112 0.000 1.181 41 A CA 1.806 53.814 52.037 -0.048 0.000 0.627 41 A CB -0.441 18.620 19.000 0.102 0.000 0.818 41 A HN 0.514 nan 8.150 nan 0.000 0.445 42 E N -0.268 119.877 120.200 -0.090 0.000 2.072 42 E HA -0.100 4.246 4.350 -0.006 0.000 0.190 42 E C 2.073 178.657 176.600 -0.027 0.000 0.982 42 E CA 0.746 57.141 56.400 -0.009 0.000 0.803 42 E CB -0.289 29.413 29.700 0.003 0.000 0.755 42 E HN 0.569 nan 8.360 nan 0.000 0.453 43 I N 1.080 121.555 120.570 -0.159 0.000 2.226 43 I HA -0.201 3.965 4.170 -0.006 0.000 0.245 43 I C 2.415 178.293 176.117 -0.397 0.000 1.100 43 I CA 0.981 62.176 61.300 -0.176 0.000 1.374 43 I CB -1.252 36.663 38.000 -0.142 0.000 1.057 43 I HN -0.057 nan 8.210 nan 0.000 0.413 44 A N 0.783 123.197 122.820 -0.676 0.000 1.930 44 A HA -0.240 4.077 4.320 -0.006 0.000 0.217 44 A C 2.461 179.634 177.584 -0.685 0.000 1.175 44 A CA 1.819 53.101 52.037 -1.258 0.000 0.627 44 A CB -0.506 17.926 19.000 -0.946 0.000 0.815 44 A HN 0.397 nan 8.150 nan 0.000 0.443 45 K N -1.171 119.023 120.400 -0.344 0.000 2.025 45 K HA -0.182 4.134 4.320 -0.006 0.000 0.207 45 K C 1.814 178.245 176.600 -0.282 0.000 1.049 45 K CA 1.501 57.637 56.287 -0.252 0.000 0.933 45 K CB -0.311 32.067 32.500 -0.205 0.000 0.714 45 K HN 0.635 nan 8.250 nan 0.000 0.438 46 H N -1.035 117.924 119.070 -0.185 0.000 2.547 46 H HA 0.015 4.567 4.556 -0.006 0.000 0.272 46 H C 1.491 176.753 175.328 -0.110 0.000 0.989 46 H CA 0.959 56.935 56.048 -0.119 0.000 1.214 46 H CB 0.289 29.996 29.762 -0.091 0.000 1.389 46 H HN 0.319 nan 8.280 nan 0.000 0.577 47 C N -0.466 118.777 119.300 -0.095 0.000 2.926 47 C HA 0.276 4.733 4.460 -0.006 0.000 0.272 47 C C 1.621 176.597 174.990 -0.022 0.000 1.249 47 C CA 0.494 59.496 59.018 -0.026 0.000 1.691 47 C CB -0.212 27.569 27.740 0.068 0.000 1.983 47 C HN 0.760 nan 8.230 nan 0.000 0.615 48 G N 2.006 110.721 108.800 -0.140 0.000 2.272 48 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.280 48 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.280 48 G C -0.321 174.609 174.900 0.050 0.000 1.067 48 G CA 0.560 45.626 45.100 -0.058 0.000 0.902 48 G HN 0.747 nan 8.290 nan 0.000 0.500 49 F N -1.526 118.447 119.950 0.039 0.000 2.577 49 F HA 0.886 5.410 4.527 -0.006 0.000 0.318 49 F C -0.053 175.825 175.800 0.130 0.000 1.065 49 F CA -2.547 55.490 58.000 0.062 0.000 0.929 49 F CB 1.244 40.272 39.000 0.047 0.000 1.237 49 F HN 0.023 nan 8.300 nan 0.000 0.468 50 K N 1.604 122.253 120.400 0.415 0.000 2.087 50 K HA 0.527 4.843 4.320 -0.006 0.000 0.255 50 K C -1.564 175.331 176.600 0.492 0.000 0.988 50 K CA -0.691 55.801 56.287 0.341 0.000 0.915 50 K CB 1.448 34.033 32.500 0.142 0.000 1.043 50 K HN 0.835 nan 8.250 nan 0.000 0.457 51 Y N -1.632 118.788 120.300 0.200 0.000 2.609 51 Y HA 0.483 5.030 4.550 -0.006 0.000 0.336 51 Y C -1.531 174.427 175.900 0.097 0.000 1.129 51 Y CA -1.340 56.868 58.100 0.179 0.000 1.040 51 Y CB 1.377 40.033 38.460 0.327 0.000 1.310 51 Y HN 0.375 nan 8.280 nan 0.000 0.460 52 K N 3.489 123.964 120.400 0.125 0.000 2.507 52 K HA 0.524 4.841 4.320 -0.006 0.000 0.252 52 K C -1.727 174.946 176.600 0.122 0.000 0.943 52 K CA -0.633 55.673 56.287 0.031 0.000 0.808 52 K CB 1.335 33.845 32.500 0.016 0.000 1.142 52 K HN 0.927 nan 8.250 nan 0.000 0.426 53 L N 3.754 125.047 121.223 0.116 0.000 2.367 53 L HA 0.241 4.578 4.340 -0.006 0.000 0.275 53 L C 0.301 177.143 176.870 -0.048 0.000 1.129 53 L CA -0.077 54.781 54.840 0.031 0.000 0.839 53 L CB 0.982 43.009 42.059 -0.052 0.000 1.133 53 L HN 0.762 nan 8.230 nan 0.000 0.453 54 T N 0.909 115.406 114.554 -0.095 0.000 2.928 54 T HA 0.504 4.851 4.350 -0.006 0.000 0.296 54 T C -0.372 174.245 174.700 -0.139 0.000 1.000 54 T CA -0.861 61.190 62.100 -0.082 0.000 0.989 54 T CB 1.486 70.335 68.868 -0.031 0.000 1.005 54 T HN 0.150 nan 8.240 nan 0.000 0.442 55 I N 3.563 124.050 120.570 -0.140 0.000 2.471 55 I HA 0.148 4.315 4.170 -0.006 0.000 0.286 55 I C 1.181 177.245 176.117 -0.089 0.000 1.079 55 I CA -0.801 60.414 61.300 -0.141 0.000 1.398 55 I CB 1.037 38.977 38.000 -0.100 0.000 1.403 55 I HN 0.662 nan 8.210 nan 0.000 0.530 56 V N 7.841 127.693 119.914 -0.104 0.000 2.584 56 V HA 0.036 4.152 4.120 -0.006 0.000 0.303 56 V C 1.608 177.672 176.094 -0.050 0.000 1.035 56 V CA 0.872 63.126 62.300 -0.076 0.000 1.172 56 V CB 0.948 32.709 31.823 -0.102 0.000 0.896 56 V HN 1.037 nan 8.190 nan 0.000 0.486 57 G N 5.068 113.853 108.800 -0.025 0.000 2.446 57 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.217 57 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.217 57 G C 0.894 175.789 174.900 -0.008 0.000 1.168 57 G CA 0.930 46.023 45.100 -0.011 0.000 0.771 57 G HN 1.010 nan 8.290 nan 0.000 0.551 58 D N -0.453 119.945 120.400 -0.004 0.000 2.340 58 D HA 0.217 4.854 4.640 -0.006 0.000 0.220 58 D C 1.682 177.980 176.300 -0.003 0.000 1.039 58 D CA 0.504 54.507 54.000 0.005 0.000 0.866 58 D CB -0.702 40.111 40.800 0.022 0.000 0.913 58 D HN 0.521 nan 8.370 nan 0.000 0.523 59 G N 0.229 109.009 108.800 -0.032 0.000 2.203 59 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.263 59 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.263 59 G C 0.008 174.865 174.900 -0.071 0.000 1.012 59 G CA 0.495 45.562 45.100 -0.056 0.000 0.749 59 G HN 0.502 nan 8.290 nan 0.000 0.512 60 K N -1.538 118.823 120.400 -0.065 0.000 2.267 60 K HA 0.592 4.908 4.320 -0.006 0.000 0.246 60 K C 0.713 177.258 176.600 -0.091 0.000 0.954 60 K CA -1.086 55.193 56.287 -0.013 0.000 0.824 60 K CB 1.233 33.779 32.500 0.076 0.000 1.167 60 K HN 0.015 nan 8.250 nan 0.000 0.431 61 Y N 0.763 121.098 120.300 0.058 0.000 2.092 61 Y HA -0.006 4.541 4.550 -0.005 0.000 0.282 61 Y C 1.245 177.201 175.900 0.094 0.000 1.126 61 Y CA 1.334 59.468 58.100 0.056 0.000 1.111 61 Y CB 0.287 38.779 38.460 0.054 0.000 0.987 61 Y HN 0.767 nan 8.280 nan 0.000 0.489 62 G N -1.012 107.977 108.800 0.315 0.000 2.088 62 G HA2 0.492 4.448 3.960 -0.006 0.000 0.222 62 G HA3 0.492 4.448 3.960 -0.006 0.000 0.222 62 G C -1.820 173.327 174.900 0.410 0.000 1.690 62 G CA -0.443 44.850 45.100 0.323 0.000 0.923 62 G HN 0.453 nan 8.290 nan 0.000 0.730 63 A N 2.243 125.276 122.820 0.355 0.000 2.556 63 A HA 0.940 5.257 4.320 -0.006 0.000 0.294 63 A C -0.200 177.275 177.584 -0.182 0.000 1.091 63 A CA -0.844 51.291 52.037 0.164 0.000 0.704 63 A CB 1.795 20.828 19.000 0.055 0.000 1.300 63 A HN 1.031 nan 8.150 nan 0.000 0.406 64 R N 1.353 121.379 120.500 -0.791 0.000 2.221 64 R HA 0.204 4.541 4.340 -0.006 0.000 0.327 64 R C -0.694 175.339 176.300 -0.444 0.000 1.033 64 R CA -0.478 55.015 56.100 -1.012 0.000 0.887 64 R CB 0.576 29.923 30.300 -1.588 0.000 1.057 64 R HN 0.860 nan 8.270 nan 0.000 0.455 65 D N 3.521 123.753 120.400 -0.280 0.000 2.493 65 D HA -0.077 4.559 4.640 -0.006 0.000 0.240 65 D C 0.617 176.822 176.300 -0.159 0.000 1.142 65 D CA 0.434 54.338 54.000 -0.159 0.000 0.872 65 D CB 1.379 42.121 40.800 -0.097 0.000 1.173 65 D HN 0.690 nan 8.370 nan 0.000 0.467 66 A N 4.559 127.312 122.820 -0.112 0.000 1.969 66 A HA -0.185 4.131 4.320 -0.006 0.000 0.218 66 A C 1.631 179.174 177.584 -0.069 0.000 1.169 66 A CA 1.642 53.624 52.037 -0.092 0.000 0.635 66 A CB -0.088 18.877 19.000 -0.057 0.000 0.810 66 A HN 0.768 nan 8.150 nan 0.000 0.445 67 D N -1.505 118.861 120.400 -0.056 0.000 2.197 67 D HA -0.058 4.579 4.640 -0.006 0.000 0.212 67 D C 1.603 177.879 176.300 -0.040 0.000 0.963 67 D CA 1.654 55.631 54.000 -0.039 0.000 0.864 67 D CB -0.977 39.806 40.800 -0.028 0.000 1.009 67 D HN 0.279 nan 8.370 nan 0.000 0.479 68 T N 0.093 114.618 114.554 -0.047 0.000 2.937 68 T HA 0.010 4.356 4.350 -0.006 0.000 0.260 68 T C 0.596 175.269 174.700 -0.045 0.000 1.051 68 T CA 0.506 62.583 62.100 -0.039 0.000 1.141 68 T CB 0.183 69.028 68.868 -0.037 0.000 0.879 68 T HN 0.207 nan 8.240 nan 0.000 0.459 69 K N 0.232 120.578 120.400 -0.090 0.000 3.291 69 K HA -0.115 4.202 4.320 -0.006 0.000 0.290 69 K C -0.591 175.954 176.600 -0.091 0.000 1.235 69 K CA 0.129 56.337 56.287 -0.133 0.000 0.848 69 K CB -2.109 30.350 32.500 -0.069 0.000 1.295 69 K HN 0.411 nan 8.250 nan 0.000 0.497 70 I N 0.808 121.347 120.570 -0.052 0.000 2.365 70 I HA 0.162 4.329 4.170 -0.006 0.000 0.291 70 I C 0.551 176.710 176.117 0.070 0.000 1.004 70 I CA -0.490 60.863 61.300 0.089 0.000 1.311 70 I CB 0.465 38.486 38.000 0.036 0.000 1.401 70 I HN 0.024 nan 8.210 nan 0.000 0.491 71 W N 6.389 127.863 121.300 0.290 0.000 2.287 71 W HA 0.184 4.840 4.660 -0.007 0.000 0.313 71 W C 0.464 177.113 176.519 0.218 0.000 1.267 71 W CA -0.211 57.249 57.345 0.193 0.000 1.201 71 W CB 0.529 30.035 29.460 0.076 0.000 1.196 71 W HN 0.509 nan 8.180 nan 0.000 0.536 72 N N 1.785 120.697 118.700 0.353 0.000 2.671 72 N HA 0.782 5.518 4.740 -0.006 0.000 0.303 72 N C 0.589 176.235 175.510 0.226 0.000 1.277 72 N CA 0.094 53.287 53.050 0.239 0.000 0.933 72 N CB 0.064 38.634 38.487 0.139 0.000 1.190 72 N HN 0.692 nan 8.380 nan 0.000 0.600 73 G N -0.787 108.096 108.800 0.138 0.000 2.601 73 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.252 73 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.252 73 G C 0.644 175.577 174.900 0.055 0.000 1.294 73 G CA 0.463 45.614 45.100 0.085 0.000 0.912 73 G HN 0.657 nan 8.290 nan 0.000 0.574 74 M N -0.533 119.071 119.600 0.006 0.000 2.159 74 M HA -0.097 4.379 4.480 -0.006 0.000 0.263 74 M C 2.806 179.084 176.300 -0.037 0.000 1.063 74 M CA 2.028 57.310 55.300 -0.031 0.000 1.110 74 M CB -0.557 32.006 32.600 -0.061 0.000 1.374 74 M HN 0.394 nan 8.290 nan 0.000 0.411 75 V N 0.367 120.274 119.914 -0.012 0.000 2.287 75 V HA -0.232 3.885 4.120 -0.006 0.000 0.248 75 V C 2.592 178.594 176.094 -0.153 0.000 1.053 75 V CA 2.266 64.481 62.300 -0.141 0.000 1.027 75 V CB -1.739 29.988 31.823 -0.160 0.000 0.646 75 V HN 0.636 nan 8.190 nan 0.000 0.447 76 G N -0.323 108.510 108.800 0.056 0.000 2.440 76 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.218 76 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.218 76 G C 1.418 176.387 174.900 0.114 0.000 1.154 76 G CA 0.884 46.082 45.100 0.165 0.000 0.767 76 G HN 0.594 nan 8.290 nan 0.000 0.552 77 E N 0.311 120.548 120.200 0.062 0.000 2.118 77 E HA -0.093 4.254 4.350 -0.006 0.000 0.195 77 E C 2.589 179.162 176.600 -0.044 0.000 0.992 77 E CA 0.651 57.070 56.400 0.031 0.000 0.804 77 E CB -0.232 29.467 29.700 -0.003 0.000 0.741 77 E HN 0.437 nan 8.360 nan 0.000 0.458 78 L N 0.581 121.730 121.223 -0.124 0.000 2.044 78 L HA -0.136 4.200 4.340 -0.006 0.000 0.205 78 L C 2.588 179.312 176.870 -0.244 0.000 1.075 78 L CA 0.674 55.403 54.840 -0.185 0.000 0.747 78 L CB -0.428 41.486 42.059 -0.242 0.000 0.903 78 L HN -0.004 nan 8.230 nan 0.000 0.435 79 V N -1.088 118.599 119.914 -0.378 0.000 2.407 79 V HA -0.282 3.835 4.120 -0.006 0.000 0.248 79 V C 1.792 177.567 176.094 -0.532 0.000 1.055 79 V CA 1.685 63.649 62.300 -0.560 0.000 1.049 79 V CB -0.606 30.702 31.823 -0.859 0.000 0.662 79 V HN 0.365 nan 8.190 nan 0.000 0.455 80 Y N 0.197 120.478 120.300 -0.031 0.000 2.461 80 Y HA 0.471 5.018 4.550 -0.006 0.000 0.277 80 Y C 1.813 177.699 175.900 -0.024 0.000 1.182 80 Y CA 0.106 58.200 58.100 -0.010 0.000 1.276 80 Y CB -0.204 38.265 38.460 0.014 0.000 1.087 80 Y HN 0.297 nan 8.280 nan 0.000 0.519 81 G N 0.104 108.917 108.800 0.022 0.000 2.132 81 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.234 81 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.234 81 G C 1.263 176.166 174.900 0.006 0.000 0.989 81 G CA 0.338 45.438 45.100 -0.001 0.000 0.676 81 G HN 0.327 nan 8.290 nan 0.000 0.522 82 K N -0.348 120.064 120.400 0.020 0.000 2.305 82 K HA 0.459 4.776 4.320 -0.006 0.000 0.199 82 K C 1.162 177.752 176.600 -0.016 0.000 1.047 82 K CA 1.159 57.453 56.287 0.013 0.000 0.976 82 K CB 0.512 33.032 32.500 0.034 0.000 0.765 82 K HN 0.939 nan 8.250 nan 0.000 0.474 83 A N 0.903 123.699 122.820 -0.039 0.000 2.498 83 A HA 0.372 4.688 4.320 -0.006 0.000 0.298 83 A C -0.431 177.101 177.584 -0.087 0.000 1.075 83 A CA -0.693 51.309 52.037 -0.060 0.000 0.714 83 A CB 1.317 20.279 19.000 -0.064 0.000 1.299 83 A HN -0.068 nan 8.150 nan 0.000 0.407 84 D N 0.030 120.368 120.400 -0.104 0.000 2.327 84 D HA 0.199 4.835 4.640 -0.006 0.000 0.205 84 D C 0.036 176.241 176.300 -0.159 0.000 0.989 84 D CA 1.154 55.072 54.000 -0.138 0.000 0.873 84 D CB 0.736 41.435 40.800 -0.168 0.000 0.955 84 D HN 0.480 nan 8.370 nan 0.000 0.515 85 I N -0.333 120.151 120.570 -0.142 0.000 2.828 85 I HA 0.418 4.585 4.170 -0.006 0.000 0.295 85 I C -2.068 173.986 176.117 -0.104 0.000 1.459 85 I CA -0.791 60.428 61.300 -0.135 0.000 1.015 85 I CB 2.114 40.024 38.000 -0.151 0.000 1.345 85 I HN -0.207 nan 8.210 nan 0.000 0.449 86 A N 7.701 130.464 122.820 -0.095 0.000 2.304 86 A HA 0.810 5.126 4.320 -0.006 0.000 0.314 86 A C -1.100 176.463 177.584 -0.035 0.000 1.187 86 A CA -0.401 51.595 52.037 -0.069 0.000 0.810 86 A CB 0.745 19.703 19.000 -0.071 0.000 1.183 86 A HN 0.561 nan 8.150 nan 0.000 0.487 87 I N 2.569 123.111 120.570 -0.047 0.000 2.464 87 I HA 0.594 4.761 4.170 -0.006 0.000 0.277 87 I C 0.212 176.305 176.117 -0.040 0.000 1.040 87 I CA 0.114 61.380 61.300 -0.058 0.000 1.153 87 I CB 1.215 39.149 38.000 -0.111 0.000 1.274 87 I HN 0.794 nan 8.210 nan 0.000 0.469 88 A N 7.358 130.193 122.820 0.025 0.000 2.564 88 A HA 0.743 5.060 4.320 -0.006 0.000 0.291 88 A C -2.819 174.717 177.584 -0.081 0.000 1.102 88 A CA -1.007 51.012 52.037 -0.031 0.000 0.660 88 A CB 1.427 20.381 19.000 -0.076 0.000 1.283 88 A HN 0.316 nan 8.150 nan 0.000 0.430 89 P HA 0.281 nan 4.420 nan 0.000 0.230 89 P C -0.887 175.911 177.300 -0.837 0.000 1.791 89 P CA 0.185 62.473 63.100 -1.352 0.000 1.020 89 P CB -0.330 30.247 31.700 -1.873 0.000 1.977 90 L N 2.386 123.453 121.223 -0.261 0.000 2.257 90 L HA 0.339 4.676 4.340 -0.006 0.000 0.290 90 L C 0.108 177.074 176.870 0.159 0.000 1.044 90 L CA 0.068 54.962 54.840 0.090 0.000 0.810 90 L CB 0.937 43.153 42.059 0.263 0.000 1.193 90 L HN -0.023 nan 8.230 nan 0.000 0.425 91 T N 6.200 120.820 114.554 0.110 0.000 2.901 91 T HA 0.348 4.694 4.350 -0.006 0.000 0.301 91 T C 0.492 175.018 174.700 -0.291 0.000 1.012 91 T CA 0.015 62.123 62.100 0.013 0.000 1.135 91 T CB 0.137 68.993 68.868 -0.021 0.000 0.936 91 T HN 0.401 nan 8.240 nan 0.000 0.539 92 I N 4.190 124.411 120.570 -0.583 0.000 2.452 92 I HA 0.241 4.407 4.170 -0.006 0.000 0.287 92 I C 1.068 176.903 176.117 -0.469 0.000 1.079 92 I CA -0.020 60.642 61.300 -1.064 0.000 1.387 92 I CB 0.256 37.759 38.000 -0.827 0.000 1.404 92 I HN 0.710 nan 8.210 nan 0.000 0.522 93 T N 2.949 117.334 114.554 -0.282 0.000 2.896 93 T HA 0.317 4.663 4.350 -0.006 0.000 0.297 93 T C 0.422 175.138 174.700 0.027 0.000 1.108 93 T CA -0.892 61.168 62.100 -0.066 0.000 1.004 93 T CB 1.764 70.643 68.868 0.019 0.000 1.159 93 T HN 0.370 nan 8.240 nan 0.000 0.499 94 L N 2.822 124.062 121.223 0.029 0.000 2.017 94 L HA -0.003 4.334 4.340 -0.006 0.000 0.208 94 L C 2.617 179.544 176.870 0.095 0.000 1.073 94 L CA 2.570 57.440 54.840 0.051 0.000 0.745 94 L CB -0.994 41.083 42.059 0.029 0.000 0.894 94 L HN 0.793 nan 8.230 nan 0.000 0.432 95 V N -2.522 117.467 119.914 0.125 0.000 2.515 95 V HA -0.192 3.924 4.120 -0.006 0.000 0.250 95 V C 2.574 178.812 176.094 0.240 0.000 1.058 95 V CA 1.785 64.206 62.300 0.201 0.000 1.064 95 V CB -1.075 30.895 31.823 0.244 0.000 0.675 95 V HN 0.454 nan 8.190 nan 0.000 0.461 96 R N 0.364 120.978 120.500 0.191 0.000 2.090 96 R HA -0.069 4.268 4.340 -0.006 0.000 0.228 96 R C 2.366 178.678 176.300 0.020 0.000 1.110 96 R CA 1.441 57.565 56.100 0.039 0.000 0.973 96 R CB -0.317 30.115 30.300 0.220 0.000 0.869 96 R HN 0.587 nan 8.270 nan 0.000 0.440 97 E N 1.205 121.500 120.200 0.159 0.000 2.333 97 E HA -0.172 4.175 4.350 -0.006 0.000 0.198 97 E C 1.070 177.684 176.600 0.023 0.000 1.007 97 E CA 1.120 57.595 56.400 0.125 0.000 0.845 97 E CB 0.130 29.922 29.700 0.155 0.000 0.766 97 E HN 0.328 nan 8.360 nan 0.000 0.507 98 E N -0.996 119.219 120.200 0.024 0.000 2.274 98 E HA -0.095 4.252 4.350 -0.006 0.000 0.194 98 E C 1.654 178.227 176.600 -0.045 0.000 0.996 98 E CA 1.168 57.578 56.400 0.017 0.000 0.840 98 E CB 0.379 30.125 29.700 0.076 0.000 0.772 98 E HN 0.369 nan 8.360 nan 0.000 0.491 99 V N -1.874 117.949 119.914 -0.151 0.000 3.539 99 V HA 0.287 4.403 4.120 -0.006 0.000 0.262 99 V C 0.661 176.557 176.094 -0.330 0.000 1.381 99 V CA -0.373 61.768 62.300 -0.265 0.000 1.060 99 V CB -0.176 31.370 31.823 -0.461 0.000 0.842 99 V HN 0.123 nan 8.190 nan 0.000 0.445 100 I N -2.474 117.889 120.570 -0.344 0.000 3.174 100 I HA 0.777 4.943 4.170 -0.006 0.000 0.313 100 I C -1.621 174.294 176.117 -0.336 0.000 1.155 100 I CA -0.788 60.282 61.300 -0.382 0.000 0.977 100 I CB 2.267 39.946 38.000 -0.535 0.000 1.248 100 I HN -0.183 nan 8.210 nan 0.000 0.453 101 D N 1.780 121.975 120.400 -0.340 0.000 2.185 101 D HA 0.584 5.220 4.640 -0.006 0.000 0.247 101 D C -1.337 174.764 176.300 -0.331 0.000 1.027 101 D CA 0.197 54.064 54.000 -0.222 0.000 0.861 101 D CB 1.965 42.690 40.800 -0.124 0.000 1.202 101 D HN 0.300 nan 8.370 nan 0.000 0.453 102 F N 0.482 120.419 119.950 -0.023 0.000 2.508 102 F HA 0.261 4.786 4.527 -0.005 0.000 0.325 102 F C 1.143 176.956 175.800 0.022 0.000 1.090 102 F CA -0.857 57.147 58.000 0.006 0.000 0.945 102 F CB 1.463 40.468 39.000 0.008 0.000 1.156 102 F HN 0.149 nan 8.300 nan 0.000 0.463 103 S N 2.335 118.188 115.700 0.254 0.000 2.587 103 S HA 0.240 4.706 4.470 -0.006 0.000 0.260 103 S C 0.028 174.730 174.600 0.170 0.000 1.353 103 S CA -1.026 57.282 58.200 0.181 0.000 0.995 103 S CB 0.377 63.687 63.200 0.183 0.000 0.912 103 S HN 0.421 nan 8.310 nan 0.000 0.568 104 K N 1.802 122.269 120.400 0.113 0.000 2.494 104 K HA 0.142 4.458 4.320 -0.006 0.000 0.273 104 K C -2.265 174.395 176.600 0.100 0.000 0.970 104 K CA -1.224 55.109 56.287 0.077 0.000 0.963 104 K CB -0.645 31.887 32.500 0.054 0.000 0.913 104 K HN 0.554 nan 8.250 nan 0.000 0.502 105 P HA -0.013 nan 4.420 nan 0.000 0.268 105 P C 0.182 177.513 177.300 0.051 0.000 1.205 105 P CA 0.049 63.130 63.100 -0.033 0.000 0.771 105 P CB 0.145 31.752 31.700 -0.155 0.000 0.858 106 F N 0.921 120.925 119.950 0.090 0.000 2.746 106 F HA 0.472 4.996 4.527 -0.005 0.000 0.297 106 F C 0.648 176.522 175.800 0.123 0.000 1.113 106 F CA -0.328 57.746 58.000 0.122 0.000 1.367 106 F CB 0.204 39.318 39.000 0.190 0.000 1.111 106 F HN 0.121 nan 8.300 nan 0.000 0.590 107 M N 1.348 120.732 119.600 -0.360 0.000 2.414 107 M HA 0.406 4.883 4.480 -0.006 0.000 0.287 107 M C -1.198 174.832 176.300 -0.450 0.000 1.181 107 M CA -0.629 54.490 55.300 -0.300 0.000 0.933 107 M CB 1.960 34.413 32.600 -0.246 0.000 1.732 107 M HN 0.093 nan 8.290 nan 0.000 0.486 108 S N 5.168 120.658 115.700 -0.350 0.000 2.646 108 S HA 0.924 5.391 4.470 -0.006 0.000 0.276 108 S C -0.749 173.591 174.600 -0.433 0.000 1.222 108 S CA -0.666 57.314 58.200 -0.367 0.000 1.014 108 S CB 1.693 64.751 63.200 -0.237 0.000 0.991 108 S HN 0.925 nan 8.310 nan 0.000 0.533 109 L N -1.867 119.097 121.223 -0.432 0.000 2.869 109 L HA 0.957 5.293 4.340 -0.006 0.000 0.265 109 L C -0.603 176.080 176.870 -0.311 0.000 1.011 109 L CA -0.482 54.132 54.840 -0.378 0.000 0.913 109 L CB 0.970 42.717 42.059 -0.519 0.000 1.490 109 L HN 1.043 nan 8.230 nan 0.000 0.410 110 G N 0.435 109.086 108.800 -0.250 0.000 2.672 110 G HA2 0.650 4.606 3.960 -0.006 0.000 0.292 110 G HA3 0.650 4.606 3.960 -0.006 0.000 0.292 110 G C -1.088 173.658 174.900 -0.257 0.000 1.375 110 G CA -0.864 44.077 45.100 -0.264 0.000 0.890 110 G HN 0.676 nan 8.290 nan 0.000 0.476 111 I N 1.404 121.760 120.570 -0.355 0.000 2.692 111 I HA 0.327 4.493 4.170 -0.006 0.000 0.284 111 I C 0.897 176.883 176.117 -0.218 0.000 1.159 111 I CA 0.555 61.658 61.300 -0.327 0.000 1.423 111 I CB 1.186 38.861 38.000 -0.542 0.000 1.380 111 I HN 0.613 nan 8.210 nan 0.000 0.580 112 S N 5.969 121.587 115.700 -0.136 0.000 2.638 112 S HA 0.702 5.168 4.470 -0.006 0.000 0.274 112 S C -0.852 173.712 174.600 -0.059 0.000 1.157 112 S CA -0.976 57.176 58.200 -0.080 0.000 0.826 112 S CB 1.592 64.763 63.200 -0.049 0.000 1.139 112 S HN 0.385 nan 8.310 nan 0.000 0.474 113 I N 1.670 122.218 120.570 -0.035 0.000 2.378 113 I HA 0.416 4.582 4.170 -0.006 0.000 0.291 113 I C -0.288 175.828 176.117 -0.002 0.000 0.992 113 I CA -0.529 60.751 61.300 -0.033 0.000 1.154 113 I CB 1.770 39.746 38.000 -0.041 0.000 1.315 113 I HN 0.666 nan 8.210 nan 0.000 0.448 114 M N 8.502 128.116 119.600 0.023 0.000 2.205 114 M HA 0.624 5.101 4.480 -0.006 0.000 0.344 114 M C -1.111 175.227 176.300 0.064 0.000 1.085 114 M CA -0.489 54.854 55.300 0.072 0.000 1.001 114 M CB 1.253 33.945 32.600 0.153 0.000 1.626 114 M HN 0.619 nan 8.290 nan 0.000 0.442 115 I N 0.901 121.501 120.570 0.050 0.000 2.957 115 I HA 0.582 4.748 4.170 -0.006 0.000 0.310 115 I C -0.857 175.293 176.117 0.054 0.000 1.063 115 I CA -1.190 60.136 61.300 0.042 0.000 1.033 115 I CB 1.840 39.850 38.000 0.018 0.000 1.230 115 I HN 0.691 nan 8.210 nan 0.000 0.447 116 K N 2.796 123.230 120.400 0.057 0.000 2.350 116 K HA 0.199 4.515 4.320 -0.006 0.000 0.279 116 K C -0.296 176.324 176.600 0.034 0.000 1.027 116 K CA -0.335 55.982 56.287 0.050 0.000 0.969 116 K CB 0.662 33.195 32.500 0.055 0.000 0.954 116 K HN 0.558 nan 8.250 nan 0.000 0.474 117 K N 1.873 122.290 120.400 0.029 0.000 2.530 117 K HA -0.100 4.217 4.320 -0.006 0.000 0.280 117 K C 0.813 177.425 176.600 0.019 0.000 1.004 117 K CA 1.261 57.561 56.287 0.021 0.000 1.071 117 K CB 0.189 32.699 32.500 0.018 0.000 0.876 117 K HN 0.978 nan 8.250 nan 0.000 0.487 118 G N 2.289 111.098 108.800 0.015 0.000 2.199 118 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.254 118 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.254 118 G C 0.245 175.153 174.900 0.012 0.000 0.982 118 G CA 0.191 45.298 45.100 0.013 0.000 0.632 118 G HN 0.596 nan 8.290 nan 0.000 0.529 119 T N 3.753 118.315 114.554 0.015 0.000 2.908 119 T HA 0.417 4.763 4.350 -0.006 0.000 0.301 119 T C -1.532 173.170 174.700 0.004 0.000 1.019 119 T CA 0.436 62.543 62.100 0.012 0.000 1.152 119 T CB 1.440 70.317 68.868 0.015 0.000 0.966 119 T HN 0.238 nan 8.240 nan 0.000 0.540 120 P HA 0.321 nan 4.420 nan 0.000 0.225 120 P C -0.906 176.387 177.300 -0.013 0.000 1.813 120 P CA -0.132 62.966 63.100 -0.004 0.000 1.013 120 P CB -0.196 31.502 31.700 -0.003 0.000 1.961 121 I N 2.008 122.567 120.570 -0.017 0.000 2.569 121 I HA 0.173 4.340 4.170 -0.006 0.000 0.290 121 I C 1.125 177.228 176.117 -0.024 0.000 1.088 121 I CA -0.668 60.613 61.300 -0.031 0.000 1.047 121 I CB 2.519 40.489 38.000 -0.050 0.000 1.237 121 I HN 0.182 nan 8.210 nan 0.000 0.421 122 E N 3.164 123.351 120.200 -0.023 0.000 2.601 122 E HA 0.233 4.579 4.350 -0.006 0.000 0.219 122 E C -0.041 176.552 176.600 -0.012 0.000 0.964 122 E CA -0.150 56.241 56.400 -0.014 0.000 1.050 122 E CB 0.909 30.605 29.700 -0.008 0.000 1.068 122 E HN 0.530 nan 8.360 nan 0.000 0.496 123 S N -1.140 114.547 115.700 -0.022 0.000 2.615 123 S HA 0.575 5.041 4.470 -0.006 0.000 0.268 123 S C 0.630 175.219 174.600 -0.018 0.000 1.146 123 S CA -0.390 57.806 58.200 -0.006 0.000 0.818 123 S CB 1.018 64.222 63.200 0.006 0.000 1.111 123 S HN 0.069 nan 8.310 nan 0.000 0.465 124 A N 0.851 123.694 122.820 0.038 0.000 1.933 124 A HA 0.004 4.320 4.320 -0.006 0.000 0.218 124 A C 1.724 179.330 177.584 0.036 0.000 1.175 124 A CA 2.078 54.155 52.037 0.067 0.000 0.628 124 A CB -1.232 17.949 19.000 0.300 0.000 0.814 124 A HN 0.897 nan 8.150 nan 0.000 0.444 125 E N 0.621 120.845 120.200 0.040 0.000 2.051 125 E HA -0.159 4.187 4.350 -0.006 0.000 0.192 125 E C 1.568 178.154 176.600 -0.023 0.000 0.991 125 E CA 1.345 57.752 56.400 0.011 0.000 0.799 125 E CB -0.337 29.364 29.700 0.002 0.000 0.748 125 E HN 0.547 nan 8.360 nan 0.000 0.449 126 D N 0.470 120.848 120.400 -0.036 0.000 2.126 126 D HA -0.185 4.451 4.640 -0.006 0.000 0.190 126 D C 1.965 178.207 176.300 -0.096 0.000 1.001 126 D CA 0.951 54.919 54.000 -0.054 0.000 0.841 126 D CB -0.368 40.401 40.800 -0.052 0.000 0.949 126 D HN 0.115 nan 8.370 nan 0.000 0.446 127 L N 0.787 121.906 121.223 -0.172 0.000 2.043 127 L HA -0.218 4.118 4.340 -0.006 0.000 0.212 127 L C 2.501 179.216 176.870 -0.258 0.000 1.075 127 L CA 1.660 56.295 54.840 -0.341 0.000 0.752 127 L CB -0.613 41.026 42.059 -0.699 0.000 0.891 127 L HN 0.131 nan 8.230 nan 0.000 0.432 128 S N -0.944 114.670 115.700 -0.145 0.000 2.447 128 S HA -0.151 4.316 4.470 -0.006 0.000 0.233 128 S C 1.684 176.286 174.600 0.003 0.000 1.006 128 S CA 0.682 58.880 58.200 -0.004 0.000 0.957 128 S CB -0.213 63.027 63.200 0.066 0.000 0.773 128 S HN 0.392 nan 8.310 nan 0.000 0.507 129 K N 0.892 121.277 120.400 -0.024 0.000 2.417 129 K HA 0.156 4.472 4.320 -0.006 0.000 0.196 129 K C 0.289 176.875 176.600 -0.024 0.000 1.023 129 K CA 0.016 56.294 56.287 -0.015 0.000 1.122 129 K CB 0.219 32.710 32.500 -0.015 0.000 0.850 129 K HN 0.710 nan 8.250 nan 0.000 0.521 130 Q N -2.536 117.240 119.800 -0.040 0.000 2.615 130 Q HA 0.273 4.610 4.340 -0.006 0.000 0.298 130 Q C 0.258 176.211 176.000 -0.077 0.000 1.023 130 Q CA -0.886 54.891 55.803 -0.043 0.000 0.768 130 Q CB 1.362 30.078 28.738 -0.037 0.000 1.500 130 Q HN -0.136 nan 8.270 nan 0.000 0.441 131 T N -1.999 112.516 114.554 -0.065 0.000 3.028 131 T HA 0.090 4.436 4.350 -0.006 0.000 0.262 131 T C 0.878 175.556 174.700 -0.038 0.000 0.916 131 T CA 0.716 62.759 62.100 -0.094 0.000 0.873 131 T CB 0.112 68.952 68.868 -0.046 0.000 1.232 131 T HN 0.642 nan 8.240 nan 0.000 0.529 132 E N 1.367 121.560 120.200 -0.013 0.000 2.085 132 E HA 0.041 4.388 4.350 -0.006 0.000 0.194 132 E C 0.186 176.804 176.600 0.028 0.000 0.994 132 E CA 1.114 57.520 56.400 0.010 0.000 0.801 132 E CB -0.191 29.514 29.700 0.008 0.000 0.743 132 E HN 0.652 nan 8.360 nan 0.000 0.453 133 I N 1.384 121.971 120.570 0.028 0.000 2.304 133 I HA 0.321 4.487 4.170 -0.006 0.000 0.291 133 I C 0.099 176.280 176.117 0.107 0.000 1.018 133 I CA -0.725 60.614 61.300 0.064 0.000 1.260 133 I CB 1.358 39.383 38.000 0.042 0.000 1.390 133 I HN 0.097 nan 8.210 nan 0.000 0.475 134 A N 7.050 129.955 122.820 0.142 0.000 2.313 134 A HA 0.708 5.025 4.320 -0.006 0.000 0.261 134 A C -0.861 176.805 177.584 0.137 0.000 1.090 134 A CA -0.010 52.129 52.037 0.170 0.000 0.807 134 A CB 0.445 19.604 19.000 0.265 0.000 1.055 134 A HN 0.729 nan 8.150 nan 0.000 0.492 135 Y N -2.521 117.804 120.300 0.042 0.000 2.592 135 Y HA 0.725 5.272 4.550 -0.005 0.000 0.334 135 Y C -0.084 175.766 175.900 -0.084 0.000 1.136 135 Y CA -0.499 57.460 58.100 -0.236 0.000 1.042 135 Y CB 0.750 39.093 38.460 -0.195 0.000 1.325 135 Y HN 1.144 nan 8.280 nan 0.000 0.457 136 G N 0.057 108.858 108.800 0.002 0.000 2.663 136 G HA2 0.644 4.601 3.960 -0.006 0.000 0.299 136 G HA3 0.644 4.601 3.960 -0.006 0.000 0.299 136 G C -1.364 173.707 174.900 0.285 0.000 1.372 136 G CA -0.412 44.730 45.100 0.069 0.000 0.781 136 G HN 1.251 nan 8.290 nan 0.000 0.491 137 T N -2.575 112.240 114.554 0.435 0.000 2.812 137 T HA 0.656 5.002 4.350 -0.006 0.000 0.294 137 T C -0.895 174.181 174.700 0.627 0.000 1.159 137 T CA -0.625 61.743 62.100 0.447 0.000 1.008 137 T CB 1.546 70.650 68.868 0.394 0.000 1.289 137 T HN 1.133 nan 8.240 nan 0.000 0.514 138 L N 1.668 123.171 121.223 0.466 0.000 2.426 138 L HA 0.448 4.785 4.340 -0.006 0.000 0.271 138 L C -0.250 176.801 176.870 0.302 0.000 1.169 138 L CA 0.155 55.241 54.840 0.410 0.000 0.836 138 L CB 0.010 42.263 42.059 0.324 0.000 1.112 138 L HN 0.648 nan 8.230 nan 0.000 0.465 139 D N 2.465 123.016 120.400 0.252 0.000 2.399 139 D HA 0.154 4.790 4.640 -0.006 0.000 0.241 139 D C 0.560 176.943 176.300 0.138 0.000 1.133 139 D CA 0.752 54.833 54.000 0.135 0.000 0.890 139 D CB 0.993 41.865 40.800 0.119 0.000 1.201 139 D HN 0.720 nan 8.370 nan 0.000 0.432 140 S N -0.443 115.311 115.700 0.089 0.000 3.561 140 S HA -0.104 4.363 4.470 -0.006 0.000 0.318 140 S C 0.440 175.143 174.600 0.171 0.000 1.181 140 S CA 0.751 59.021 58.200 0.117 0.000 0.916 140 S CB -1.352 61.927 63.200 0.131 0.000 0.966 140 S HN 0.756 nan 8.310 nan 0.000 0.550 141 G N 0.475 109.355 108.800 0.133 0.000 2.714 141 G HA2 0.631 4.587 3.960 -0.006 0.000 0.292 141 G HA3 0.631 4.587 3.960 -0.006 0.000 0.292 141 G C 0.591 175.525 174.900 0.057 0.000 1.308 141 G CA 0.046 45.199 45.100 0.089 0.000 0.964 141 G HN 0.648 nan 8.290 nan 0.000 0.484 142 S N -1.155 114.550 115.700 0.007 0.000 2.453 142 S HA -0.086 4.380 4.470 -0.006 0.000 0.231 142 S C 1.954 176.573 174.600 0.032 0.000 1.005 142 S CA 1.858 60.069 58.200 0.018 0.000 0.949 142 S CB -0.284 62.904 63.200 -0.019 0.000 0.774 142 S HN 0.440 nan 8.310 nan 0.000 0.510 143 T N 2.142 116.715 114.554 0.032 0.000 2.777 143 T HA 0.008 4.354 4.350 -0.006 0.000 0.266 143 T C 1.737 176.612 174.700 0.293 0.000 1.040 143 T CA 1.449 63.610 62.100 0.101 0.000 1.141 143 T CB -0.240 68.680 68.868 0.087 0.000 0.868 143 T HN 0.523 nan 8.240 nan 0.000 0.444 144 K N 0.772 121.315 120.400 0.237 0.000 2.057 144 K HA -0.155 4.161 4.320 -0.006 0.000 0.207 144 K C 2.361 178.985 176.600 0.040 0.000 1.049 144 K CA 1.521 57.956 56.287 0.247 0.000 0.931 144 K CB -0.052 32.523 32.500 0.124 0.000 0.714 144 K HN 0.169 nan 8.250 nan 0.000 0.440 145 E N 0.265 120.460 120.200 -0.008 0.000 2.110 145 E HA -0.210 4.137 4.350 -0.006 0.000 0.193 145 E C 1.672 178.191 176.600 -0.136 0.000 0.988 145 E CA 1.284 57.617 56.400 -0.110 0.000 0.804 145 E CB -0.398 29.280 29.700 -0.037 0.000 0.745 145 E HN 0.361 nan 8.360 nan 0.000 0.458 146 F N -0.157 119.684 119.950 -0.182 0.000 2.065 146 F HA -0.226 4.296 4.527 -0.008 0.000 0.298 146 F C 1.675 177.272 175.800 -0.338 0.000 1.112 146 F CA 1.849 59.677 58.000 -0.287 0.000 1.212 146 F CB -0.447 38.311 39.000 -0.402 0.000 0.975 146 F HN 0.074 nan 8.300 nan 0.000 0.476 147 F N 0.524 120.400 119.950 -0.122 0.000 2.146 147 F HA -0.068 4.455 4.527 -0.007 0.000 0.298 147 F C 2.715 178.138 175.800 -0.629 0.000 1.096 147 F CA 1.720 59.616 58.000 -0.173 0.000 1.275 147 F CB -0.892 38.264 39.000 0.261 0.000 1.008 147 F HN -0.104 nan 8.300 nan 0.000 0.480 148 R N 0.505 120.356 120.500 -1.081 0.000 2.091 148 R HA -0.152 4.184 4.340 -0.006 0.000 0.238 148 R C 2.212 178.028 176.300 -0.806 0.000 1.136 148 R CA 1.482 56.465 56.100 -1.862 0.000 0.959 148 R CB -0.080 29.364 30.300 -1.426 0.000 0.856 148 R HN 0.081 nan 8.270 nan 0.000 0.437 149 R N 0.534 120.723 120.500 -0.519 0.000 2.161 149 R HA 0.072 4.408 4.340 -0.006 0.000 0.213 149 R C 1.029 177.157 176.300 -0.288 0.000 1.055 149 R CA 0.371 56.276 56.100 -0.325 0.000 0.996 149 R CB -0.589 29.558 30.300 -0.257 0.000 0.901 149 R HN 0.112 nan 8.270 nan 0.000 0.456 150 S N 1.622 117.080 115.700 -0.403 0.000 2.573 150 S HA -0.058 4.408 4.470 -0.006 0.000 0.297 150 S C 1.036 175.556 174.600 -0.132 0.000 1.280 150 S CA 0.254 58.244 58.200 -0.351 0.000 1.061 150 S CB 0.501 63.426 63.200 -0.458 0.000 0.812 150 S HN 0.128 nan 8.310 nan 0.000 0.500 151 K N 3.558 123.899 120.400 -0.099 0.000 2.374 151 K HA 0.190 4.506 4.320 -0.006 0.000 0.196 151 K C 0.154 176.731 176.600 -0.039 0.000 1.023 151 K CA -0.055 56.205 56.287 -0.046 0.000 1.103 151 K CB 0.119 32.593 32.500 -0.044 0.000 0.848 151 K HN 0.577 nan 8.250 nan 0.000 0.528 152 I N 1.943 122.482 120.570 -0.053 0.000 2.533 152 I HA -0.026 4.140 4.170 -0.006 0.000 0.284 152 I C 1.804 177.845 176.117 -0.126 0.000 1.109 152 I CA 0.071 61.293 61.300 -0.130 0.000 1.412 152 I CB 0.660 38.499 38.000 -0.269 0.000 1.396 152 I HN 0.034 nan 8.210 nan 0.000 0.543 153 A N 7.106 129.856 122.820 -0.116 0.000 1.869 153 A HA -0.169 4.148 4.320 -0.006 0.000 0.218 153 A C 2.223 179.791 177.584 -0.028 0.000 1.203 153 A CA 2.103 54.109 52.037 -0.051 0.000 0.638 153 A CB -0.768 18.202 19.000 -0.050 0.000 0.831 153 A HN 0.607 nan 8.150 nan 0.000 0.450 154 V N -0.937 118.895 119.914 -0.137 0.000 2.332 154 V HA -0.245 3.871 4.120 -0.006 0.000 0.248 154 V C 2.380 178.600 176.094 0.211 0.000 1.055 154 V CA 2.164 64.440 62.300 -0.041 0.000 1.038 154 V CB -0.971 30.765 31.823 -0.144 0.000 0.651 154 V HN 0.563 nan 8.190 nan 0.000 0.450 155 F N 0.376 120.453 119.950 0.212 0.000 2.206 155 F HA -0.033 4.493 4.527 -0.002 0.000 0.298 155 F C 2.216 178.248 175.800 0.387 0.000 1.090 155 F CA 1.136 59.353 58.000 0.362 0.000 1.323 155 F CB -1.110 37.998 39.000 0.180 0.000 1.028 155 F HN 0.281 nan 8.300 nan 0.000 0.492 156 D N 0.367 120.997 120.400 0.384 0.000 2.144 156 D HA -0.171 4.465 4.640 -0.006 0.000 0.200 156 D C 2.204 178.719 176.300 0.359 0.000 0.978 156 D CA 1.123 55.333 54.000 0.348 0.000 0.833 156 D CB -0.063 40.857 40.800 0.200 0.000 0.961 156 D HN 0.158 nan 8.370 nan 0.000 0.470 157 K N -0.536 120.033 120.400 0.283 0.000 2.097 157 K HA -0.128 4.188 4.320 -0.006 0.000 0.206 157 K C 2.122 178.916 176.600 0.324 0.000 1.049 157 K CA 1.070 57.504 56.287 0.244 0.000 0.933 157 K CB -0.050 32.553 32.500 0.172 0.000 0.717 157 K HN 0.195 nan 8.250 nan 0.000 0.442 158 M N -0.448 119.406 119.600 0.423 0.000 2.117 158 M HA -0.197 4.279 4.480 -0.006 0.000 0.262 158 M C 2.060 178.635 176.300 0.458 0.000 1.065 158 M CA 1.568 57.170 55.300 0.505 0.000 1.114 158 M CB -0.468 32.432 32.600 0.499 0.000 1.361 158 M HN 0.408 nan 8.290 nan 0.000 0.408 159 W N 1.122 122.605 121.300 0.306 0.000 2.358 159 W HA -0.197 4.458 4.660 -0.007 0.000 0.303 159 W C 1.666 178.285 176.519 0.167 0.000 1.208 159 W CA 1.694 59.183 57.345 0.241 0.000 1.274 159 W CB -0.263 29.357 29.460 0.267 0.000 1.138 159 W HN 0.158 nan 8.180 nan 0.000 0.515 160 T N 0.303 114.925 114.554 0.113 0.000 2.746 160 T HA -0.300 4.046 4.350 -0.006 0.000 0.267 160 T C 1.317 175.940 174.700 -0.129 0.000 1.039 160 T CA 1.975 64.039 62.100 -0.060 0.000 1.142 160 T CB -0.827 68.091 68.868 0.083 0.000 0.866 160 T HN 0.381 nan 8.240 nan 0.000 0.444 161 Y N 1.485 121.717 120.300 -0.114 0.000 2.133 161 Y HA -0.068 4.479 4.550 -0.005 0.000 0.287 161 Y C 2.262 177.972 175.900 -0.316 0.000 1.134 161 Y CA 1.341 59.334 58.100 -0.179 0.000 1.133 161 Y CB -0.443 37.937 38.460 -0.134 0.000 0.987 161 Y HN 0.102 nan 8.280 nan 0.000 0.502 162 M N 0.754 119.955 119.600 -0.666 0.000 2.117 162 M HA -0.178 4.299 4.480 -0.006 0.000 0.262 162 M C 2.339 178.225 176.300 -0.690 0.000 1.065 162 M CA 2.170 56.957 55.300 -0.855 0.000 1.114 162 M CB -0.388 31.976 32.600 -0.395 0.000 1.361 162 M HN 0.364 nan 8.290 nan 0.000 0.408 163 R N -0.756 119.314 120.500 -0.717 0.000 2.152 163 R HA -0.022 4.315 4.340 -0.006 0.000 0.232 163 R C 1.307 177.391 176.300 -0.360 0.000 1.117 163 R CA 1.636 57.365 56.100 -0.618 0.000 0.981 163 R CB -0.466 29.165 30.300 -1.115 0.000 0.870 163 R HN 0.130 nan 8.270 nan 0.000 0.451 164 S N 0.054 115.504 115.700 -0.417 0.000 2.539 164 S HA 0.339 4.806 4.470 -0.006 0.000 0.221 164 S C 0.378 174.784 174.600 -0.323 0.000 0.987 164 S CA -0.107 57.919 58.200 -0.291 0.000 0.929 164 S CB 0.925 63.996 63.200 -0.216 0.000 0.832 164 S HN 0.520 nan 8.310 nan 0.000 0.492 165 A N 2.083 124.584 122.820 -0.532 0.000 2.498 165 A HA 0.375 4.691 4.320 -0.006 0.000 0.239 165 A C 0.079 177.487 177.584 -0.292 0.000 1.068 165 A CA 0.208 51.930 52.037 -0.525 0.000 0.766 165 A CB 0.207 18.655 19.000 -0.919 0.000 1.003 165 A HN 0.435 nan 8.150 nan 0.000 0.497 166 E N 1.930 122.022 120.200 -0.180 0.000 2.256 166 E HA 0.472 4.818 4.350 -0.006 0.000 0.268 166 E C -2.435 174.117 176.600 -0.080 0.000 0.877 166 E CA -1.640 54.691 56.400 -0.115 0.000 0.757 166 E CB 1.003 30.655 29.700 -0.080 0.000 1.183 166 E HN 0.637 nan 8.360 nan 0.000 0.418 167 P HA 0.024 nan 4.420 nan 0.000 0.271 167 P C -0.298 176.934 177.300 -0.112 0.000 1.244 167 P CA -0.553 62.501 63.100 -0.076 0.000 0.793 167 P CB 0.492 32.152 31.700 -0.066 0.000 0.984 168 S N -0.395 115.250 115.700 -0.092 0.000 2.558 168 S HA 0.040 4.507 4.470 -0.006 0.000 0.291 168 S C 1.029 175.522 174.600 -0.178 0.000 1.306 168 S CA -0.197 57.937 58.200 -0.109 0.000 1.056 168 S CB -0.067 63.144 63.200 0.018 0.000 0.836 168 S HN 0.331 nan 8.310 nan 0.000 0.504 169 V N 2.901 122.591 119.914 -0.374 0.000 3.660 169 V HA 0.437 4.553 4.120 -0.006 0.000 0.276 169 V C 0.166 176.119 176.094 -0.236 0.000 1.317 169 V CA -0.185 61.938 62.300 -0.294 0.000 1.097 169 V CB -1.062 30.528 31.823 -0.388 0.000 0.863 169 V HN 0.614 nan 8.190 nan 0.000 0.438 170 F N 1.847 121.850 119.950 0.089 0.000 2.371 170 F HA 0.695 5.218 4.527 -0.006 0.000 0.329 170 F C 0.366 176.232 175.800 0.110 0.000 1.107 170 F CA -0.657 57.430 58.000 0.144 0.000 1.137 170 F CB 1.389 40.460 39.000 0.119 0.000 1.214 170 F HN 0.050 nan 8.300 nan 0.000 0.536 171 V N 0.242 120.364 119.914 0.347 0.000 3.074 171 V HA 0.602 4.719 4.120 -0.006 0.000 0.314 171 V C 0.314 176.527 176.094 0.198 0.000 1.117 171 V CA -1.077 61.334 62.300 0.186 0.000 1.014 171 V CB 2.037 33.911 31.823 0.084 0.000 1.057 171 V HN 0.842 nan 8.190 nan 0.000 0.438 172 R N 0.376 120.953 120.500 0.129 0.000 2.290 172 R HA 0.281 4.617 4.340 -0.006 0.000 0.197 172 R C 0.430 176.815 176.300 0.142 0.000 0.913 172 R CA 1.044 57.222 56.100 0.130 0.000 1.040 172 R CB 0.249 30.601 30.300 0.086 0.000 0.992 172 R HN 1.046 nan 8.270 nan 0.000 0.500 173 T N -4.516 110.120 114.554 0.136 0.000 2.894 173 T HA 0.209 4.556 4.350 -0.006 0.000 0.309 173 T C 0.620 175.421 174.700 0.168 0.000 1.208 173 T CA -0.748 61.444 62.100 0.153 0.000 1.016 173 T CB 1.839 70.766 68.868 0.100 0.000 1.192 173 T HN -0.122 nan 8.240 nan 0.000 0.491 174 T N 1.453 116.146 114.554 0.232 0.000 2.720 174 T HA -0.092 4.255 4.350 -0.006 0.000 0.268 174 T C 2.366 177.142 174.700 0.127 0.000 1.037 174 T CA 1.832 64.094 62.100 0.269 0.000 1.144 174 T CB -0.765 68.287 68.868 0.306 0.000 0.864 174 T HN 0.883 nan 8.240 nan 0.000 0.444 175 A N 1.253 124.134 122.820 0.101 0.000 1.933 175 A HA -0.141 4.176 4.320 -0.006 0.000 0.218 175 A C 2.227 179.808 177.584 -0.006 0.000 1.175 175 A CA 1.851 53.922 52.037 0.058 0.000 0.628 175 A CB -0.580 18.457 19.000 0.062 0.000 0.814 175 A HN 0.632 nan 8.150 nan 0.000 0.444 176 E N -0.425 119.762 120.200 -0.022 0.000 2.110 176 E HA -0.118 4.229 4.350 -0.006 0.000 0.193 176 E C 2.040 178.532 176.600 -0.180 0.000 0.988 176 E CA 1.052 57.409 56.400 -0.071 0.000 0.804 176 E CB -0.402 29.274 29.700 -0.041 0.000 0.745 176 E HN 0.509 nan 8.360 nan 0.000 0.458 177 G N 0.540 109.146 108.800 -0.324 0.000 2.402 177 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.216 177 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.216 177 G C 1.651 176.272 174.900 -0.465 0.000 1.162 177 G CA 0.832 45.475 45.100 -0.762 0.000 0.777 177 G HN 0.221 nan 8.290 nan 0.000 0.539 178 V N 1.605 121.376 119.914 -0.238 0.000 2.295 178 V HA -0.128 3.988 4.120 -0.006 0.000 0.246 178 V C 3.341 179.430 176.094 -0.009 0.000 1.049 178 V CA 2.017 64.305 62.300 -0.021 0.000 1.024 178 V CB -0.876 30.984 31.823 0.062 0.000 0.648 178 V HN 0.465 nan 8.190 nan 0.000 0.447 179 A N -0.042 122.756 122.820 -0.037 0.000 1.908 179 A HA -0.285 4.032 4.320 -0.006 0.000 0.218 179 A C 2.399 179.958 177.584 -0.042 0.000 1.181 179 A CA 2.203 54.222 52.037 -0.029 0.000 0.627 179 A CB -0.600 18.379 19.000 -0.036 0.000 0.818 179 A HN 0.496 nan 8.150 nan 0.000 0.445 180 R N -0.468 119.973 120.500 -0.099 0.000 2.081 180 R HA -0.096 4.241 4.340 -0.006 0.000 0.235 180 R C 1.932 178.253 176.300 0.035 0.000 1.131 180 R CA 1.681 57.690 56.100 -0.151 0.000 0.960 180 R CB -0.413 29.612 30.300 -0.458 0.000 0.856 180 R HN 0.311 nan 8.270 nan 0.000 0.436 181 V N 1.040 121.064 119.914 0.183 0.000 2.287 181 V HA -0.261 3.855 4.120 -0.006 0.000 0.248 181 V C 2.326 178.493 176.094 0.122 0.000 1.053 181 V CA 2.095 64.540 62.300 0.243 0.000 1.027 181 V CB -0.493 31.455 31.823 0.209 0.000 0.646 181 V HN 0.400 nan 8.190 nan 0.000 0.447 182 R N -0.173 120.370 120.500 0.072 0.000 2.148 182 R HA -0.092 4.244 4.340 -0.006 0.000 0.227 182 R C 2.270 178.590 176.300 0.033 0.000 1.103 182 R CA 1.044 57.172 56.100 0.046 0.000 0.983 182 R CB -0.200 30.118 30.300 0.030 0.000 0.874 182 R HN 0.512 nan 8.270 nan 0.000 0.451 183 K N -0.357 120.057 120.400 0.024 0.000 2.211 183 K HA 0.100 4.416 4.320 -0.006 0.000 0.201 183 K C 1.360 177.972 176.600 0.020 0.000 1.052 183 K CA 0.659 56.951 56.287 0.009 0.000 0.973 183 K CB 0.425 32.915 32.500 -0.016 0.000 0.766 183 K HN -0.069 nan 8.250 nan 0.000 0.466 184 S N 1.169 116.894 115.700 0.042 0.000 2.671 184 S HA 0.083 4.550 4.470 -0.006 0.000 0.220 184 S C -0.286 174.350 174.600 0.060 0.000 0.951 184 S CA 0.086 58.319 58.200 0.055 0.000 0.932 184 S CB -0.091 63.170 63.200 0.102 0.000 0.777 184 S HN 0.217 nan 8.310 nan 0.000 0.508 185 K N 0.381 120.809 120.400 0.048 0.000 3.035 185 K HA -0.233 4.084 4.320 -0.006 0.000 0.262 185 K C 0.843 177.470 176.600 0.046 0.000 1.024 185 K CA 0.301 56.612 56.287 0.040 0.000 0.748 185 K CB -2.288 30.229 32.500 0.029 0.000 1.247 185 K HN 0.613 nan 8.250 nan 0.000 0.482 186 G N -0.153 108.684 108.800 0.061 0.000 2.176 186 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.253 186 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.253 186 G C 0.529 175.471 174.900 0.070 0.000 0.979 186 G CA 0.458 45.593 45.100 0.058 0.000 0.641 186 G HN 0.226 nan 8.290 nan 0.000 0.530 187 K N -0.702 119.754 120.400 0.093 0.000 2.372 187 K HA 0.297 4.614 4.320 -0.006 0.000 0.200 187 K C -0.214 176.498 176.600 0.186 0.000 1.022 187 K CA -0.227 56.123 56.287 0.106 0.000 1.125 187 K CB 0.536 33.087 32.500 0.086 0.000 0.855 187 K HN 0.525 nan 8.250 nan 0.000 0.524 188 Y N 0.633 120.966 120.300 0.055 0.000 2.373 188 Y HA 0.495 5.042 4.550 -0.005 0.000 0.336 188 Y C -1.147 174.818 175.900 0.108 0.000 0.979 188 Y CA -1.333 56.815 58.100 0.079 0.000 1.080 188 Y CB 1.439 39.928 38.460 0.049 0.000 1.190 188 Y HN 0.012 nan 8.280 nan 0.000 0.446 189 A N 4.962 127.559 122.820 -0.372 0.000 2.337 189 A HA 0.673 4.989 4.320 -0.006 0.000 0.331 189 A C -2.347 174.976 177.584 -0.434 0.000 1.137 189 A CA -0.556 51.331 52.037 -0.250 0.000 0.807 189 A CB 0.899 19.827 19.000 -0.120 0.000 1.250 189 A HN 0.704 nan 8.150 nan 0.000 0.468 190 Y N 1.060 121.207 120.300 -0.255 0.000 2.391 190 Y HA 0.610 5.157 4.550 -0.005 0.000 0.341 190 Y C -1.241 174.655 175.900 -0.006 0.000 0.965 190 Y CA -1.271 56.756 58.100 -0.122 0.000 1.067 190 Y CB 1.497 40.008 38.460 0.085 0.000 1.199 190 Y HN 0.552 nan 8.280 nan 0.000 0.450 191 L N 8.042 129.051 121.223 -0.356 0.000 2.265 191 L HA 0.630 4.967 4.340 -0.006 0.000 0.289 191 L C -0.740 175.836 176.870 -0.490 0.000 1.033 191 L CA -0.481 54.199 54.840 -0.268 0.000 0.814 191 L CB 0.776 42.815 42.059 -0.033 0.000 1.203 191 L HN 0.698 nan 8.230 nan 0.000 0.423 192 L N 0.008 121.025 121.223 -0.344 0.000 2.720 192 L HA 0.613 4.950 4.340 -0.006 0.000 0.261 192 L C -0.969 175.832 176.870 -0.115 0.000 1.046 192 L CA -1.062 53.608 54.840 -0.284 0.000 0.886 192 L CB 1.904 43.770 42.059 -0.323 0.000 1.493 192 L HN 0.332 nan 8.230 nan 0.000 0.407 193 E N 0.565 120.735 120.200 -0.051 0.000 2.398 193 E HA 0.106 4.452 4.350 -0.006 0.000 0.263 193 E C 0.859 177.480 176.600 0.034 0.000 1.046 193 E CA 0.455 56.838 56.400 -0.028 0.000 0.908 193 E CB 1.333 31.049 29.700 0.027 0.000 0.963 193 E HN 0.756 nan 8.360 nan 0.000 0.431 194 S N 1.412 117.104 115.700 -0.013 0.000 2.383 194 S HA -0.254 4.213 4.470 -0.006 0.000 0.229 194 S C 1.953 176.627 174.600 0.124 0.000 1.030 194 S CA 1.803 60.017 58.200 0.023 0.000 1.002 194 S CB -0.813 62.364 63.200 -0.039 0.000 0.829 194 S HN 0.730 nan 8.310 nan 0.000 0.467 195 T N 1.388 116.039 114.554 0.162 0.000 2.708 195 T HA -0.052 4.295 4.350 -0.006 0.000 0.266 195 T C 1.932 176.985 174.700 0.588 0.000 1.037 195 T CA 1.582 63.899 62.100 0.362 0.000 1.146 195 T CB -0.731 68.405 68.868 0.446 0.000 0.865 195 T HN 0.432 nan 8.240 nan 0.000 0.435 196 M N 1.295 121.165 119.600 0.450 0.000 2.175 196 M HA 0.018 4.494 4.480 -0.006 0.000 0.264 196 M C 2.534 179.032 176.300 0.330 0.000 1.063 196 M CA 1.261 56.800 55.300 0.398 0.000 1.119 196 M CB -0.704 32.094 32.600 0.329 0.000 1.377 196 M HN 0.217 nan 8.290 nan 0.000 0.415 197 N N 1.056 119.906 118.700 0.249 0.000 2.084 197 N HA -0.155 4.582 4.740 -0.006 0.000 0.190 197 N C 1.412 177.031 175.510 0.182 0.000 1.030 197 N CA 1.589 54.748 53.050 0.183 0.000 0.849 197 N CB -0.053 38.504 38.487 0.116 0.000 1.012 197 N HN 0.410 nan 8.380 nan 0.000 0.423 198 E N -1.134 119.205 120.200 0.232 0.000 2.110 198 E HA -0.204 4.142 4.350 -0.006 0.000 0.193 198 E C 1.679 178.417 176.600 0.229 0.000 0.988 198 E CA 0.862 57.396 56.400 0.224 0.000 0.804 198 E CB -0.247 29.607 29.700 0.256 0.000 0.745 198 E HN 0.445 nan 8.360 nan 0.000 0.458 199 Y N 1.425 121.827 120.300 0.170 0.000 2.128 199 Y HA -0.239 4.307 4.550 -0.006 0.000 0.284 199 Y C 1.944 177.785 175.900 -0.099 0.000 1.154 199 Y CA 1.374 59.373 58.100 -0.168 0.000 1.149 199 Y CB -0.088 38.108 38.460 -0.441 0.000 0.976 199 Y HN -0.025 nan 8.280 nan 0.000 0.505 200 I N 0.768 121.301 120.570 -0.061 0.000 2.394 200 I HA -0.246 3.920 4.170 -0.006 0.000 0.251 200 I C 2.380 178.415 176.117 -0.136 0.000 1.136 200 I CA 1.688 62.906 61.300 -0.137 0.000 1.425 200 I CB -1.362 36.679 38.000 0.069 0.000 1.079 200 I HN 0.426 nan 8.210 nan 0.000 0.425 201 E N 0.721 120.884 120.200 -0.061 0.000 2.209 201 E HA -0.229 4.118 4.350 -0.006 0.000 0.196 201 E C 1.359 177.903 176.600 -0.094 0.000 0.993 201 E CA 0.987 57.360 56.400 -0.045 0.000 0.819 201 E CB 0.247 29.948 29.700 0.002 0.000 0.745 201 E HN 0.390 nan 8.360 nan 0.000 0.477 202 Q N 0.322 120.017 119.800 -0.174 0.000 2.246 202 Q HA 0.126 4.462 4.340 -0.006 0.000 0.202 202 Q C -0.364 175.492 176.000 -0.240 0.000 0.883 202 Q CA 0.186 55.878 55.803 -0.185 0.000 0.952 202 Q CB 0.646 29.263 28.738 -0.201 0.000 1.078 202 Q HN 0.033 nan 8.270 nan 0.000 0.493 203 R N 0.774 121.109 120.500 -0.276 0.000 2.514 203 R HA 0.365 4.701 4.340 -0.006 0.000 0.301 203 R C 0.040 176.262 176.300 -0.129 0.000 0.962 203 R CA -0.628 55.320 56.100 -0.254 0.000 0.882 203 R CB 1.222 31.299 30.300 -0.371 0.000 1.143 203 R HN -0.022 nan 8.270 nan 0.000 0.452 204 K N 2.675 123.023 120.400 -0.088 0.000 2.527 204 K HA 0.002 4.319 4.320 -0.006 0.000 0.278 204 K C -1.466 175.112 176.600 -0.037 0.000 0.981 204 K CA -0.715 55.543 56.287 -0.048 0.000 1.009 204 K CB 0.337 32.818 32.500 -0.031 0.000 0.895 204 K HN 0.248 nan 8.250 nan 0.000 0.493 205 P HA 0.148 nan 4.420 nan 0.000 0.256 205 P C -0.847 176.443 177.300 -0.016 0.000 1.384 205 P CA -0.164 62.927 63.100 -0.015 0.000 0.879 205 P CB -0.135 31.562 31.700 -0.005 0.000 1.403 206 c N 0.397 118.981 118.600 -0.027 0.000 4.235 206 c HA -0.116 4.450 4.570 -0.006 0.000 0.301 206 c C 1.154 175.240 174.090 -0.007 0.000 1.409 206 c CA 0.847 57.163 56.329 -0.023 0.000 2.024 206 c CB -2.936 39.562 42.510 -0.020 0.000 1.286 206 c HN 0.515 nan 8.230 nan 0.000 0.746 207 D N -0.415 119.985 120.400 0.000 0.000 2.433 207 D HA 0.154 4.791 4.640 -0.006 0.000 0.211 207 D C 0.567 176.880 176.300 0.021 0.000 1.114 207 D CA 0.872 54.879 54.000 0.011 0.000 0.837 207 D CB 0.062 40.870 40.800 0.013 0.000 0.984 207 D HN 0.705 nan 8.370 nan 0.000 0.505 208 T N -1.450 113.117 114.554 0.022 0.000 2.942 208 T HA 0.732 5.078 4.350 -0.006 0.000 0.289 208 T C 0.040 174.758 174.700 0.030 0.000 1.044 208 T CA -0.911 61.211 62.100 0.036 0.000 1.023 208 T CB 2.247 71.148 68.868 0.056 0.000 1.123 208 T HN 0.219 nan 8.240 nan 0.000 0.512 209 M N -0.270 119.352 119.600 0.037 0.000 2.578 209 M HA 0.593 5.070 4.480 -0.006 0.000 0.276 209 M C -1.162 175.161 176.300 0.039 0.000 1.245 209 M CA -1.177 54.143 55.300 0.034 0.000 0.871 209 M CB 2.300 34.915 32.600 0.026 0.000 1.722 209 M HN 0.663 nan 8.290 nan 0.000 0.473 210 K N 2.170 122.593 120.400 0.039 0.000 2.258 210 K HA 0.592 4.909 4.320 -0.006 0.000 0.284 210 K C -1.112 175.500 176.600 0.021 0.000 1.051 210 K CA -0.593 55.715 56.287 0.034 0.000 0.923 210 K CB 0.967 33.492 32.500 0.041 0.000 1.046 210 K HN 0.688 nan 8.250 nan 0.000 0.474 211 V N 0.869 120.790 119.914 0.011 0.000 2.769 211 V HA 0.865 4.981 4.120 -0.006 0.000 0.312 211 V C 0.259 176.353 176.094 0.000 0.000 1.061 211 V CA 0.006 62.309 62.300 0.005 0.000 0.931 211 V CB 0.687 32.509 31.823 -0.001 0.000 1.010 211 V HN 1.102 nan 8.190 nan 0.000 0.433 212 G N 2.189 110.990 108.800 0.002 0.000 2.828 212 G HA2 0.310 4.266 3.960 -0.006 0.000 0.463 212 G HA3 0.310 4.266 3.960 -0.006 0.000 0.463 212 G C 0.215 175.116 174.900 0.003 0.000 1.394 212 G CA -0.095 45.008 45.100 0.004 0.000 0.862 212 G HN 2.036 nan 8.290 nan 0.000 0.540 213 G N -0.508 108.295 108.800 0.006 0.000 2.562 213 G HA2 0.511 4.468 3.960 -0.006 0.000 0.275 213 G HA3 0.511 4.468 3.960 -0.006 0.000 0.275 213 G C 0.167 175.057 174.900 -0.016 0.000 1.196 213 G CA -0.093 45.005 45.100 -0.003 0.000 0.908 213 G HN 0.842 nan 8.290 nan 0.000 0.524 214 N N -0.736 117.940 118.700 -0.040 0.000 2.479 214 N HA 0.091 4.828 4.740 -0.006 0.000 0.257 214 N C 1.150 176.612 175.510 -0.079 0.000 1.232 214 N CA -0.549 52.452 53.050 -0.082 0.000 0.920 214 N CB 1.507 39.927 38.487 -0.112 0.000 1.105 214 N HN 0.161 nan 8.380 nan 0.000 0.444 215 L N 0.539 121.665 121.223 -0.162 0.000 2.240 215 L HA 0.033 4.369 4.340 -0.006 0.000 0.211 215 L C 0.702 177.451 176.870 -0.202 0.000 1.106 215 L CA 1.262 55.997 54.840 -0.174 0.000 0.793 215 L CB -0.524 41.236 42.059 -0.500 0.000 0.927 215 L HN 0.678 nan 8.230 nan 0.000 0.446 216 D N -3.677 116.529 120.400 -0.324 0.000 2.752 216 D HA 0.397 5.034 4.640 -0.006 0.000 0.313 216 D C -0.770 175.396 176.300 -0.223 0.000 1.225 216 D CA -0.744 53.097 54.000 -0.265 0.000 0.976 216 D CB 1.440 41.973 40.800 -0.446 0.000 1.443 216 D HN -0.255 nan 8.370 nan 0.000 0.515 217 S N -1.043 114.549 115.700 -0.181 0.000 2.779 217 S HA 0.612 5.078 4.470 -0.006 0.000 0.293 217 S C -0.971 173.515 174.600 -0.189 0.000 1.150 217 S CA -0.686 57.409 58.200 -0.175 0.000 1.057 217 S CB 0.069 63.194 63.200 -0.123 0.000 1.021 217 S HN 0.613 nan 8.310 nan 0.000 0.485 218 K N 2.723 122.977 120.400 -0.243 0.000 2.092 218 K HA 0.923 5.240 4.320 -0.006 0.000 0.252 218 K C -0.051 176.348 176.600 -0.335 0.000 0.988 218 K CA -1.282 54.849 56.287 -0.259 0.000 0.837 218 K CB 0.609 32.952 32.500 -0.262 0.000 1.493 218 K HN 0.632 nan 8.250 nan 0.000 0.449 219 G N -0.493 108.079 108.800 -0.379 0.000 2.608 219 G HA2 0.506 4.463 3.960 -0.006 0.000 0.291 219 G HA3 0.506 4.463 3.960 -0.006 0.000 0.291 219 G C -2.052 172.565 174.900 -0.472 0.000 1.425 219 G CA -0.650 44.151 45.100 -0.498 0.000 0.787 219 G HN 0.282 nan 8.290 nan 0.000 0.484 220 Y N -0.334 119.672 120.300 -0.490 0.000 2.334 220 Y HA 0.714 5.261 4.550 -0.005 0.000 0.328 220 Y C 0.908 176.522 175.900 -0.478 0.000 1.130 220 Y CA -0.836 56.947 58.100 -0.529 0.000 1.163 220 Y CB 2.045 40.027 38.460 -0.797 0.000 1.207 220 Y HN 0.738 nan 8.280 nan 0.000 0.471 221 G N 2.283 111.164 108.800 0.135 0.000 2.574 221 G HA2 0.588 4.544 3.960 -0.006 0.000 0.299 221 G HA3 0.588 4.544 3.960 -0.006 0.000 0.299 221 G C -1.370 173.925 174.900 0.657 0.000 1.298 221 G CA -0.866 44.480 45.100 0.408 0.000 0.952 221 G HN 0.371 nan 8.290 nan 0.000 0.477 222 I N 1.294 122.175 120.570 0.519 0.000 2.471 222 I HA 0.430 4.597 4.170 -0.006 0.000 0.286 222 I C 0.786 176.995 176.117 0.153 0.000 1.079 222 I CA -0.652 60.812 61.300 0.274 0.000 1.398 222 I CB 0.634 38.711 38.000 0.129 0.000 1.403 222 I HN 0.505 nan 8.210 nan 0.000 0.530 223 A N 5.794 128.610 122.820 -0.006 0.000 2.337 223 A HA 0.868 5.184 4.320 -0.006 0.000 0.329 223 A C 0.065 177.513 177.584 -0.227 0.000 1.146 223 A CA -0.376 51.492 52.037 -0.282 0.000 0.800 223 A CB 1.162 19.830 19.000 -0.553 0.000 1.220 223 A HN 0.782 nan 8.150 nan 0.000 0.472 224 T N -0.257 114.140 114.554 -0.261 0.000 2.906 224 T HA 0.761 5.108 4.350 -0.006 0.000 0.295 224 T C -3.205 171.355 174.700 -0.232 0.000 1.075 224 T CA -2.093 59.887 62.100 -0.201 0.000 1.005 224 T CB 1.530 70.315 68.868 -0.139 0.000 1.136 224 T HN 0.319 nan 8.240 nan 0.000 0.498 225 P HA 0.205 nan 4.420 nan 0.000 0.271 225 P C -0.278 176.924 177.300 -0.163 0.000 1.218 225 P CA -0.583 62.399 63.100 -0.197 0.000 0.780 225 P CB 0.363 31.966 31.700 -0.161 0.000 0.901 226 K N 2.104 122.406 120.400 -0.164 0.000 2.511 226 K HA 0.023 4.340 4.320 -0.006 0.000 0.277 226 K C 1.332 177.878 176.600 -0.090 0.000 1.025 226 K CA 1.462 57.676 56.287 -0.120 0.000 1.112 226 K CB -0.939 31.494 32.500 -0.111 0.000 0.859 226 K HN 0.917 nan 8.250 nan 0.000 0.485 227 G N 2.229 110.986 108.800 -0.071 0.000 2.221 227 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.265 227 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.265 227 G C 0.192 175.057 174.900 -0.058 0.000 1.041 227 G CA 0.685 45.752 45.100 -0.054 0.000 0.807 227 G HN 0.624 nan 8.290 nan 0.000 0.502 228 S N -0.325 115.333 115.700 -0.071 0.000 2.565 228 S HA 0.524 4.990 4.470 -0.006 0.000 0.276 228 S C 1.952 176.520 174.600 -0.054 0.000 1.326 228 S CA 0.759 58.915 58.200 -0.073 0.000 1.045 228 S CB 0.924 64.067 63.200 -0.095 0.000 0.918 228 S HN 1.510 nan 8.310 nan 0.000 0.505 229 S N 4.795 120.467 115.700 -0.048 0.000 2.474 229 S HA -0.016 4.451 4.470 -0.006 0.000 0.235 229 S C 1.570 176.157 174.600 -0.022 0.000 0.997 229 S CA 0.577 58.759 58.200 -0.029 0.000 0.949 229 S CB -0.498 62.688 63.200 -0.024 0.000 0.766 229 S HN 0.743 nan 8.310 nan 0.000 0.517 230 L N 0.940 122.137 121.223 -0.043 0.000 2.341 230 L HA 0.171 4.507 4.340 -0.006 0.000 0.214 230 L C 2.836 179.704 176.870 -0.002 0.000 1.115 230 L CA 0.573 55.397 54.840 -0.027 0.000 0.820 230 L CB -1.043 40.958 42.059 -0.097 0.000 0.944 230 L HN 0.506 nan 8.230 nan 0.000 0.452 231 G N 0.779 109.567 108.800 -0.020 0.000 2.529 231 G HA2 -0.408 3.549 3.960 -0.006 0.000 0.219 231 G HA3 -0.408 3.549 3.960 -0.006 0.000 0.219 231 G C 1.320 176.229 174.900 0.015 0.000 1.177 231 G CA 1.397 46.491 45.100 -0.010 0.000 0.773 231 G HN 0.376 nan 8.290 nan 0.000 0.573 232 N N 1.151 119.860 118.700 0.015 0.000 2.058 232 N HA -0.018 4.718 4.740 -0.006 0.000 0.191 232 N C 2.412 177.943 175.510 0.034 0.000 1.037 232 N CA 2.060 55.124 53.050 0.022 0.000 0.848 232 N CB -0.527 37.971 38.487 0.018 0.000 1.021 232 N HN 0.272 nan 8.380 nan 0.000 0.422 233 A N -0.047 122.800 122.820 0.045 0.000 1.902 233 A HA -0.056 4.261 4.320 -0.006 0.000 0.217 233 A C 2.475 180.099 177.584 0.065 0.000 1.181 233 A CA 1.583 53.656 52.037 0.060 0.000 0.623 233 A CB -0.934 18.117 19.000 0.085 0.000 0.818 233 A HN 0.197 nan 8.150 nan 0.000 0.443 234 V N 0.800 120.760 119.914 0.076 0.000 2.287 234 V HA -0.290 3.827 4.120 -0.006 0.000 0.248 234 V C 2.458 178.582 176.094 0.051 0.000 1.053 234 V CA 2.418 64.762 62.300 0.073 0.000 1.027 234 V CB -1.085 30.782 31.823 0.074 0.000 0.646 234 V HN 0.761 nan 8.190 nan 0.000 0.447 235 N N 0.203 118.933 118.700 0.050 0.000 2.069 235 N HA -0.162 4.575 4.740 -0.006 0.000 0.191 235 N C 1.672 177.202 175.510 0.034 0.000 1.031 235 N CA 1.697 54.777 53.050 0.050 0.000 0.852 235 N CB -0.315 38.200 38.487 0.047 0.000 1.018 235 N HN 0.440 nan 8.380 nan 0.000 0.423 236 L N -0.401 120.838 121.223 0.026 0.000 2.131 236 L HA -0.099 4.238 4.340 -0.006 0.000 0.210 236 L C 2.370 179.234 176.870 -0.010 0.000 1.092 236 L CA 1.135 55.982 54.840 0.013 0.000 0.759 236 L CB -0.608 41.462 42.059 0.019 0.000 0.903 236 L HN 0.262 nan 8.230 nan 0.000 0.435 237 A N -0.339 122.473 122.820 -0.012 0.000 1.898 237 A HA -0.118 4.198 4.320 -0.006 0.000 0.216 237 A C 2.330 179.860 177.584 -0.089 0.000 1.181 237 A CA 1.442 53.435 52.037 -0.074 0.000 0.620 237 A CB -0.678 18.299 19.000 -0.039 0.000 0.819 237 A HN 0.179 nan 8.150 nan 0.000 0.442 238 V N 0.303 120.204 119.914 -0.021 0.000 2.343 238 V HA -0.260 3.857 4.120 -0.006 0.000 0.247 238 V C 2.566 178.666 176.094 0.011 0.000 1.051 238 V CA 1.938 64.247 62.300 0.015 0.000 1.036 238 V CB -0.755 31.123 31.823 0.090 0.000 0.654 238 V HN 0.567 nan 8.190 nan 0.000 0.451 239 L N -0.212 121.015 121.223 0.006 0.000 2.046 239 L HA -0.214 4.122 4.340 -0.006 0.000 0.208 239 L C 2.594 179.450 176.870 -0.024 0.000 1.077 239 L CA 2.018 56.859 54.840 0.002 0.000 0.747 239 L CB -0.683 41.378 42.059 0.004 0.000 0.896 239 L HN 0.325 nan 8.230 nan 0.000 0.432 240 K N 0.799 121.165 120.400 -0.057 0.000 2.032 240 K HA -0.188 4.129 4.320 -0.006 0.000 0.209 240 K C 2.140 178.676 176.600 -0.106 0.000 1.048 240 K CA 1.403 57.637 56.287 -0.089 0.000 0.927 240 K CB -0.089 32.324 32.500 -0.146 0.000 0.712 240 K HN 0.230 nan 8.250 nan 0.000 0.441 241 L N 0.810 121.950 121.223 -0.138 0.000 2.093 241 L HA -0.164 4.172 4.340 -0.006 0.000 0.208 241 L C 2.369 179.219 176.870 -0.034 0.000 1.085 241 L CA 1.066 55.837 54.840 -0.115 0.000 0.755 241 L CB -0.616 41.365 42.059 -0.130 0.000 0.904 241 L HN 0.325 nan 8.230 nan 0.000 0.435 242 N N 0.624 119.321 118.700 -0.005 0.000 2.058 242 N HA -0.218 4.519 4.740 -0.006 0.000 0.191 242 N C 1.756 177.270 175.510 0.007 0.000 1.037 242 N CA 1.615 54.678 53.050 0.023 0.000 0.848 242 N CB 0.016 38.523 38.487 0.034 0.000 1.021 242 N HN 0.259 nan 8.380 nan 0.000 0.422 243 E N -0.673 119.524 120.200 -0.004 0.000 2.153 243 E HA -0.166 4.181 4.350 -0.006 0.000 0.194 243 E C 1.753 178.350 176.600 -0.005 0.000 0.988 243 E CA 0.754 57.151 56.400 -0.005 0.000 0.811 243 E CB 0.007 29.702 29.700 -0.008 0.000 0.746 243 E HN 0.438 nan 8.360 nan 0.000 0.466 244 Q N -1.004 118.789 119.800 -0.011 0.000 2.297 244 Q HA -0.040 4.296 4.340 -0.006 0.000 0.204 244 Q C 1.540 177.542 176.000 0.003 0.000 0.962 244 Q CA 1.215 57.015 55.803 -0.006 0.000 0.879 244 Q CB 0.705 29.434 28.738 -0.014 0.000 0.947 244 Q HN 0.469 nan 8.270 nan 0.000 0.462 245 G N 0.254 109.058 108.800 0.007 0.000 2.179 245 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.220 245 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.220 245 G C 0.642 175.559 174.900 0.029 0.000 0.990 245 G CA 0.355 45.465 45.100 0.017 0.000 0.646 245 G HN 0.324 nan 8.290 nan 0.000 0.517 246 L N 0.970 122.205 121.223 0.021 0.000 2.042 246 L HA 0.148 4.484 4.340 -0.006 0.000 0.210 246 L C 2.750 179.652 176.870 0.053 0.000 1.076 246 L CA 2.650 57.505 54.840 0.025 0.000 0.749 246 L CB -0.522 41.535 42.059 -0.004 0.000 0.893 246 L HN 0.421 nan 8.230 nan 0.000 0.432 247 L N -0.892 120.376 121.223 0.075 0.000 2.046 247 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 247 L C 2.313 179.303 176.870 0.200 0.000 1.077 247 L CA 1.430 56.368 54.840 0.163 0.000 0.747 247 L CB -0.990 41.189 42.059 0.201 0.000 0.896 247 L HN 0.292 nan 8.230 nan 0.000 0.432 248 D N 0.196 120.668 120.400 0.119 0.000 2.117 248 D HA -0.191 4.446 4.640 -0.006 0.000 0.197 248 D C 2.154 178.522 176.300 0.113 0.000 0.987 248 D CA 1.166 55.221 54.000 0.091 0.000 0.829 248 D CB -0.026 40.797 40.800 0.039 0.000 0.961 248 D HN 0.215 nan 8.370 nan 0.000 0.460 249 K N 0.365 120.825 120.400 0.100 0.000 2.057 249 K HA -0.084 4.233 4.320 -0.006 0.000 0.207 249 K C 2.306 179.003 176.600 0.163 0.000 1.049 249 K CA 0.661 57.007 56.287 0.098 0.000 0.931 249 K CB -0.098 32.442 32.500 0.066 0.000 0.714 249 K HN 0.109 nan 8.250 nan 0.000 0.440 250 L N 0.628 121.976 121.223 0.208 0.000 2.093 250 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 250 L C 2.612 179.869 176.870 0.645 0.000 1.085 250 L CA 1.151 56.196 54.840 0.342 0.000 0.755 250 L CB -0.363 41.740 42.059 0.073 0.000 0.904 250 L HN 0.210 nan 8.230 nan 0.000 0.435 251 K N 0.320 121.061 120.400 0.569 0.000 2.032 251 K HA -0.204 4.112 4.320 -0.006 0.000 0.209 251 K C 1.966 178.875 176.600 0.515 0.000 1.048 251 K CA 1.662 58.210 56.287 0.436 0.000 0.927 251 K CB 0.029 32.563 32.500 0.056 0.000 0.712 251 K HN 0.224 nan 8.250 nan 0.000 0.441 252 N N 1.184 120.089 118.700 0.343 0.000 2.104 252 N HA -0.203 4.534 4.740 -0.006 0.000 0.190 252 N C 1.564 177.255 175.510 0.302 0.000 1.024 252 N CA 1.274 54.512 53.050 0.312 0.000 0.853 252 N CB -0.202 38.368 38.487 0.138 0.000 1.008 252 N HN 0.276 nan 8.380 nan 0.000 0.424 253 K N -0.532 119.984 120.400 0.193 0.000 2.063 253 K HA -0.141 4.175 4.320 -0.006 0.000 0.208 253 K C 1.398 177.914 176.600 -0.141 0.000 1.048 253 K CA 1.356 57.603 56.287 -0.067 0.000 0.928 253 K CB -0.157 32.196 32.500 -0.244 0.000 0.713 253 K HN 0.233 nan 8.250 nan 0.000 0.442 254 W N -1.282 120.256 121.300 0.397 0.000 2.996 254 W HA 0.133 4.789 4.660 -0.006 0.000 0.270 254 W C 1.762 178.409 176.519 0.212 0.000 1.280 254 W CA -0.734 56.775 57.345 0.273 0.000 1.549 254 W CB 0.201 29.805 29.460 0.240 0.000 1.079 254 W HN 0.162 nan 8.180 nan 0.000 0.629 255 W N -2.190 119.298 121.300 0.313 0.000 3.008 255 W HA 0.020 4.677 4.660 -0.006 0.000 0.259 255 W C 1.553 178.058 176.519 -0.023 0.000 1.045 255 W CA 0.720 58.162 57.345 0.161 0.000 1.814 255 W CB -0.812 28.685 29.460 0.061 0.000 1.089 255 W HN -0.173 nan 8.180 nan 0.000 0.606 256 Y N 0.932 121.448 120.300 0.360 0.000 2.301 256 Y HA -0.072 4.474 4.550 -0.006 0.000 0.295 256 Y C 2.173 178.140 175.900 0.111 0.000 1.126 256 Y CA 0.841 59.060 58.100 0.198 0.000 1.154 256 Y CB -0.755 37.803 38.460 0.164 0.000 1.075 256 Y HN -0.226 nan 8.280 nan 0.000 0.534 257 D N 0.335 120.883 120.400 0.246 0.000 2.221 257 D HA -0.143 4.494 4.640 -0.006 0.000 0.204 257 D C 1.635 177.967 176.300 0.054 0.000 0.982 257 D CA 1.092 55.153 54.000 0.103 0.000 0.857 257 D CB -0.140 40.678 40.800 0.031 0.000 0.934 257 D HN 0.151 nan 8.370 nan 0.000 0.475 258 K N 0.740 121.182 120.400 0.069 0.000 2.486 258 K HA 0.066 4.383 4.320 -0.006 0.000 0.194 258 K C 1.080 177.686 176.600 0.010 0.000 1.033 258 K CA -0.019 56.292 56.287 0.040 0.000 1.004 258 K CB -0.283 32.285 32.500 0.114 0.000 0.798 258 K HN 0.072 nan 8.250 nan 0.000 0.495 259 G N 2.279 111.087 108.800 0.013 0.000 2.398 259 G HA2 0.001 3.957 3.960 -0.006 0.000 0.246 259 G HA3 0.001 3.957 3.960 -0.006 0.000 0.246 259 G C 0.287 175.170 174.900 -0.028 0.000 1.289 259 G CA -0.219 44.861 45.100 -0.034 0.000 0.869 259 G HN 0.333 nan 8.290 nan 0.000 0.543 260 E N 0.572 120.738 120.200 -0.057 0.000 2.876 260 E HA 0.225 4.572 4.350 -0.006 0.000 0.208 260 E C -0.049 176.531 176.600 -0.035 0.000 0.981 260 E CA -0.555 55.822 56.400 -0.038 0.000 1.174 260 E CB -0.102 29.574 29.700 -0.041 0.000 1.047 260 E HN 0.311 nan 8.360 nan 0.000 0.477 261 c N 0.000 118.580 118.600 -0.033 0.000 2.653 261 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 261 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 261 c CB 0.000 42.490 42.510 -0.033 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568