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 1xqg_1_A DATA FIRST_RESID -2 DATA SEQUENCE QGSMDALQLA NSAFAVDLFK QLSEKEPLGN VLFSPIALST SLSLAQVGAK DATA SEQUENCE GDTANEIGQV LHFENVKDVP FGFQTVTSDV NKLSSFYSLK LIKRLYVDKS DATA SEQUENCE LNLSTEFISS TKRPYAKELE TVDFKDKLEE TKGQINNSIK DLTDGHFENI DATA SEQUENCE LADNSVNDQT KILVVNAAYF VGKWMKKFSE SETKESPFRV NKTDTKPVQM DATA SEQUENCE MNMEATFSMG NIDSINSKII ELPFQNKHLS MFILLPKDVE DESTGLEKIE DATA SEQUENCE KQLNSESLSQ WTNPSTMANA KVKLSIPKFK VEKMIDPKAS LENLGLKHIF DATA SEQUENCE SEDTSDFSGM SETKGVALSN VIHKVSLEIT EDGGDSIEVP GARILQHKDE DATA SEQUENCE LNADHPFIYI IRHNKTRNII FFGKFSSP 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 -2 Q HA 0.000 nan 4.340 nan 0.000 0.214 -2 Q C 0.000 176.002 176.000 0.003 0.000 1.003 -2 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 -2 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 -1 G N -0.417 108.388 108.800 0.009 0.000 2.748 -1 G HA2 0.427 4.387 3.960 0.000 0.000 0.204 -1 G HA3 0.427 4.387 3.960 0.000 0.000 0.204 -1 G C 1.735 176.639 174.900 0.007 0.000 1.095 -1 G CA 1.611 46.714 45.100 0.004 0.000 0.775 -1 G HN 1.173 nan 8.290 nan 0.000 0.531 0 S N 0.345 116.054 115.700 0.015 0.000 2.461 0 S HA 0.281 4.751 4.470 0.000 0.000 0.228 0 S C 2.133 176.737 174.600 0.006 0.000 1.005 0 S CA 0.803 59.014 58.200 0.019 0.000 0.942 0 S CB -0.225 62.996 63.200 0.034 0.000 0.776 0 S HN 0.246 nan 8.310 nan 0.000 0.514 1 M N 0.246 119.843 119.600 -0.004 0.000 2.325 1 M HA 0.010 4.490 4.480 0.000 0.000 0.265 1 M C 1.934 178.204 176.300 -0.051 0.000 1.094 1 M CA 1.161 56.432 55.300 -0.050 0.000 1.161 1 M CB -0.216 32.350 32.600 -0.057 0.000 1.358 1 M HN 0.411 nan 8.290 nan 0.000 0.446 2 D N 0.872 121.256 120.400 -0.028 0.000 2.228 2 D HA -0.155 4.485 4.640 0.000 0.000 0.203 2 D C 1.699 177.990 176.300 -0.014 0.000 0.988 2 D CA 1.683 55.669 54.000 -0.023 0.000 0.864 2 D CB 0.207 40.997 40.800 -0.016 0.000 0.928 2 D HN 0.293 nan 8.370 nan 0.000 0.469 3 A N -0.344 122.473 122.820 -0.004 0.000 1.968 3 A HA -0.012 4.308 4.320 0.000 0.000 0.217 3 A C 2.073 179.676 177.584 0.033 0.000 1.169 3 A CA 1.063 53.109 52.037 0.015 0.000 0.638 3 A CB -0.657 18.359 19.000 0.026 0.000 0.812 3 A HN 0.381 nan 8.150 nan 0.000 0.446 4 L N 0.363 121.590 121.223 0.007 0.000 2.027 4 L HA -0.180 4.160 4.340 0.000 0.000 0.206 4 L C 2.620 179.505 176.870 0.024 0.000 1.074 4 L CA 2.798 57.644 54.840 0.009 0.000 0.745 4 L CB -0.922 41.041 42.059 -0.159 0.000 0.898 4 L HN 0.600 nan 8.230 nan 0.000 0.433 5 Q N -0.505 119.285 119.800 -0.017 0.000 2.181 5 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 5 Q C 1.932 177.951 176.000 0.031 0.000 0.980 5 Q CA 2.289 58.097 55.803 0.009 0.000 0.862 5 Q CB -0.978 27.752 28.738 -0.012 0.000 0.905 5 Q HN 0.593 nan 8.270 nan 0.000 0.429 6 L N -0.044 121.189 121.223 0.017 0.000 2.093 6 L HA -0.056 4.285 4.340 0.000 0.000 0.208 6 L C 2.573 179.451 176.870 0.013 0.000 1.085 6 L CA 0.950 55.790 54.840 -0.001 0.000 0.755 6 L CB -0.757 41.292 42.059 -0.016 0.000 0.904 6 L HN 0.466 nan 8.230 nan 0.000 0.435 7 A N 0.348 123.210 122.820 0.070 0.000 1.872 7 A HA -0.204 4.116 4.320 0.000 0.000 0.214 7 A C 1.980 179.681 177.584 0.196 0.000 1.187 7 A CA 1.822 53.932 52.037 0.121 0.000 0.614 7 A CB -0.781 18.354 19.000 0.225 0.000 0.826 7 A HN 0.478 nan 8.150 nan 0.000 0.442 8 N N -0.109 118.729 118.700 0.230 0.000 2.205 8 N HA -0.115 4.625 4.740 0.000 0.000 0.186 8 N C 1.744 177.425 175.510 0.285 0.000 1.015 8 N CA 1.272 54.511 53.050 0.314 0.000 0.862 8 N CB -0.071 38.593 38.487 0.295 0.000 0.986 8 N HN 0.423 nan 8.380 nan 0.000 0.429 9 S N 0.221 116.019 115.700 0.163 0.000 2.425 9 S HA 0.074 4.544 4.470 0.000 0.000 0.225 9 S C 2.089 176.756 174.600 0.113 0.000 1.024 9 S CA 0.526 58.793 58.200 0.113 0.000 0.951 9 S CB 0.004 63.217 63.200 0.021 0.000 0.796 9 S HN 0.415 nan 8.310 nan 0.000 0.498 10 A N 1.254 124.112 122.820 0.063 0.000 1.877 10 A HA -0.082 4.238 4.320 0.000 0.000 0.216 10 A C 1.874 179.585 177.584 0.212 0.000 1.186 10 A CA 1.455 53.479 52.037 -0.022 0.000 0.620 10 A CB -0.906 17.824 19.000 -0.450 0.000 0.822 10 A HN 0.510 nan 8.150 nan 0.000 0.443 11 F N 1.188 121.292 119.950 0.257 0.000 2.171 11 F HA -0.048 4.479 4.527 0.000 0.000 0.300 11 F C 2.436 178.376 175.800 0.233 0.000 1.090 11 F CA 0.945 59.101 58.000 0.260 0.000 1.293 11 F CB -0.567 38.536 39.000 0.172 0.000 1.013 11 F HN 0.252 nan 8.300 nan 0.000 0.486 12 A N 0.188 123.068 122.820 0.099 0.000 1.865 12 A HA -0.165 4.155 4.320 0.000 0.000 0.217 12 A C 2.321 180.013 177.584 0.181 0.000 1.191 12 A CA 2.429 54.549 52.037 0.138 0.000 0.623 12 A CB -1.447 17.745 19.000 0.319 0.000 0.826 12 A HN 0.276 nan 8.150 nan 0.000 0.444 13 V N 0.778 120.837 119.914 0.243 0.000 2.295 13 V HA -0.258 3.862 4.120 0.000 0.000 0.246 13 V C 2.177 178.349 176.094 0.130 0.000 1.049 13 V CA 2.182 64.633 62.300 0.253 0.000 1.024 13 V CB -0.985 30.958 31.823 0.200 0.000 0.648 13 V HN 0.510 nan 8.190 nan 0.000 0.447 14 D N 0.197 120.632 120.400 0.057 0.000 2.133 14 D HA -0.190 4.450 4.640 0.000 0.000 0.195 14 D C 1.991 178.217 176.300 -0.125 0.000 0.997 14 D CA 1.547 55.551 54.000 0.006 0.000 0.840 14 D CB -0.207 40.642 40.800 0.083 0.000 0.947 14 D HN 0.401 nan 8.370 nan 0.000 0.452 15 L N -0.068 120.975 121.223 -0.301 0.000 2.240 15 L HA 0.018 4.358 4.340 0.000 0.000 0.211 15 L C 1.917 178.535 176.870 -0.420 0.000 1.106 15 L CA 0.944 55.519 54.840 -0.441 0.000 0.793 15 L CB -0.564 41.047 42.059 -0.748 0.000 0.927 15 L HN -0.098 nan 8.230 nan 0.000 0.446 16 F N 0.658 120.401 119.950 -0.346 0.000 2.113 16 F HA -0.163 4.364 4.527 0.000 0.000 0.297 16 F C 2.223 177.867 175.800 -0.260 0.000 1.103 16 F CA 1.770 59.550 58.000 -0.367 0.000 1.248 16 F CB -0.256 38.337 39.000 -0.678 0.000 0.999 16 F HN -0.001 nan 8.300 nan 0.000 0.475 17 K N -0.296 119.989 120.400 -0.192 0.000 2.211 17 K HA -0.238 4.082 4.320 0.000 0.000 0.204 17 K C 2.059 178.493 176.600 -0.277 0.000 1.047 17 K CA 1.544 57.707 56.287 -0.207 0.000 0.935 17 K CB -0.247 32.250 32.500 -0.005 0.000 0.728 17 K HN 0.310 nan 8.250 nan 0.000 0.452 18 Q N 0.849 120.481 119.800 -0.281 0.000 2.033 18 Q HA 0.034 4.374 4.340 0.000 0.000 0.196 18 Q C 1.775 177.587 176.000 -0.313 0.000 0.970 18 Q CA 1.172 56.822 55.803 -0.255 0.000 0.828 18 Q CB 0.013 28.608 28.738 -0.237 0.000 0.895 18 Q HN 0.227 nan 8.270 nan 0.000 0.440 19 L N -0.051 120.917 121.223 -0.425 0.000 2.456 19 L HA -0.093 4.247 4.340 0.000 0.000 0.224 19 L C 2.198 178.828 176.870 -0.400 0.000 1.148 19 L CA 0.840 55.432 54.840 -0.412 0.000 0.825 19 L CB -0.246 41.511 42.059 -0.505 0.000 0.937 19 L HN 0.190 nan 8.230 nan 0.000 0.450 20 S N -0.470 114.928 115.700 -0.504 0.000 2.421 20 S HA -0.076 4.394 4.470 0.000 0.000 0.224 20 S C 1.766 176.212 174.600 -0.256 0.000 1.035 20 S CA 0.562 58.493 58.200 -0.447 0.000 0.953 20 S CB 0.115 62.938 63.200 -0.628 0.000 0.810 20 S HN 0.453 nan 8.310 nan 0.000 0.497 21 E N 0.893 120.959 120.200 -0.223 0.000 2.150 21 E HA -0.104 4.246 4.350 0.000 0.000 0.193 21 E C 1.993 178.515 176.600 -0.130 0.000 0.985 21 E CA 0.685 56.997 56.400 -0.146 0.000 0.814 21 E CB -0.058 29.567 29.700 -0.125 0.000 0.752 21 E HN 0.395 nan 8.360 nan 0.000 0.466 22 K N 0.749 121.057 120.400 -0.152 0.000 2.097 22 K HA -0.097 4.223 4.320 0.000 0.000 0.205 22 K C 0.393 176.927 176.600 -0.110 0.000 1.050 22 K CA 0.927 57.138 56.287 -0.127 0.000 0.938 22 K CB 0.410 32.825 32.500 -0.143 0.000 0.718 22 K HN -0.081 nan 8.250 nan 0.000 0.442 23 E N 0.418 120.544 120.200 -0.125 0.000 3.568 23 E HA 0.107 4.457 4.350 0.000 0.000 0.213 23 E C -2.147 174.391 176.600 -0.103 0.000 1.197 23 E CA -1.639 54.700 56.400 -0.101 0.000 1.126 23 E CB 1.474 31.116 29.700 -0.096 0.000 1.285 23 E HN 0.242 nan 8.360 nan 0.000 0.418 24 P HA -0.122 nan 4.420 nan 0.000 0.220 24 P C 0.759 178.025 177.300 -0.056 0.000 1.144 24 P CA 0.952 64.007 63.100 -0.074 0.000 0.800 24 P CB 0.515 32.180 31.700 -0.059 0.000 0.772 25 L N -2.192 118.998 121.223 -0.055 0.000 3.229 25 L HA 0.454 4.794 4.340 0.000 0.000 0.286 25 L C 1.072 177.906 176.870 -0.060 0.000 1.239 25 L CA -0.492 54.321 54.840 -0.046 0.000 1.035 25 L CB 0.786 42.824 42.059 -0.035 0.000 1.408 25 L HN -0.072 nan 8.230 nan 0.000 0.593 26 G N -1.042 107.714 108.800 -0.072 0.000 2.932 26 G HA2 0.396 4.356 3.960 0.000 0.000 0.283 26 G HA3 0.396 4.356 3.960 0.000 0.000 0.283 26 G C -0.652 174.190 174.900 -0.097 0.000 1.336 26 G CA -0.554 44.494 45.100 -0.086 0.000 1.056 26 G HN -0.087 nan 8.290 nan 0.000 0.522 27 N N -1.360 117.277 118.700 -0.106 0.000 2.467 27 N HA 0.514 5.254 4.740 0.000 0.000 0.262 27 N C -0.442 175.068 175.510 -0.000 0.000 1.234 27 N CA -0.129 52.872 53.050 -0.081 0.000 0.952 27 N CB 1.692 40.126 38.487 -0.088 0.000 1.158 27 N HN 0.194 nan 8.380 nan 0.000 0.463 28 V N 1.210 121.166 119.914 0.070 0.000 2.925 28 V HA 0.620 4.740 4.120 0.000 0.000 0.311 28 V C -1.010 175.242 176.094 0.264 0.000 1.104 28 V CA -0.773 61.606 62.300 0.133 0.000 0.954 28 V CB 2.207 34.087 31.823 0.096 0.000 1.022 28 V HN 0.484 nan 8.190 nan 0.000 0.427 29 L N 5.735 127.176 121.223 0.365 0.000 2.705 29 L HA 0.777 5.117 4.340 0.000 0.000 0.260 29 L C -1.448 175.794 176.870 0.620 0.000 0.921 29 L CA -0.173 54.947 54.840 0.467 0.000 0.948 29 L CB 1.681 43.990 42.059 0.417 0.000 1.427 29 L HN 0.724 nan 8.230 nan 0.000 0.432 30 F N 1.411 121.588 119.950 0.377 0.000 2.773 30 F HA 0.716 5.243 4.527 0.000 0.000 0.314 30 F C -1.210 174.877 175.800 0.477 0.000 1.160 30 F CA -0.829 57.432 58.000 0.435 0.000 0.920 30 F CB 1.490 40.627 39.000 0.228 0.000 1.323 30 F HN 0.353 nan 8.300 nan 0.000 0.457 31 S N 2.078 118.152 115.700 0.625 0.000 2.505 31 S HA 0.451 4.921 4.470 0.000 0.000 0.280 31 S C -2.062 172.693 174.600 0.259 0.000 1.197 31 S CA -1.604 56.725 58.200 0.214 0.000 1.138 31 S CB 0.507 63.782 63.200 0.126 0.000 1.010 31 S HN 0.502 nan 8.310 nan 0.000 0.480 32 P HA -0.142 nan 4.420 nan 0.000 0.217 32 P C 1.357 178.862 177.300 0.342 0.000 1.151 32 P CA 0.642 63.909 63.100 0.278 0.000 0.849 32 P CB 0.134 31.931 31.700 0.162 0.000 0.787 33 I N -0.316 120.377 120.570 0.205 0.000 2.163 33 I HA -0.190 3.980 4.170 0.000 0.000 0.240 33 I C 2.136 178.374 176.117 0.202 0.000 1.081 33 I CA 1.445 62.876 61.300 0.219 0.000 1.353 33 I CB -1.224 36.836 38.000 0.100 0.000 1.054 33 I HN -0.158 nan 8.210 nan 0.000 0.407 34 A N 0.109 123.024 122.820 0.158 0.000 1.892 34 A HA -0.259 4.061 4.320 0.000 0.000 0.218 34 A C 2.281 179.986 177.584 0.202 0.000 1.188 34 A CA 2.301 54.431 52.037 0.155 0.000 0.631 34 A CB -1.284 17.817 19.000 0.168 0.000 0.822 34 A HN 0.496 nan 8.150 nan 0.000 0.447 35 L N -0.277 121.136 121.223 0.316 0.000 2.093 35 L HA -0.057 4.283 4.340 0.000 0.000 0.208 35 L C 2.577 179.540 176.870 0.156 0.000 1.085 35 L CA 2.398 57.393 54.840 0.258 0.000 0.755 35 L CB -0.583 41.645 42.059 0.282 0.000 0.904 35 L HN 0.305 nan 8.230 nan 0.000 0.435 36 S N -1.352 114.470 115.700 0.204 0.000 2.383 36 S HA -0.153 4.317 4.470 0.000 0.000 0.227 36 S C 1.787 176.286 174.600 -0.169 0.000 1.026 36 S CA 1.571 59.823 58.200 0.088 0.000 0.981 36 S CB -0.395 63.017 63.200 0.353 0.000 0.818 36 S HN 0.556 nan 8.310 nan 0.000 0.472 37 T N 1.953 116.348 114.554 -0.264 0.000 2.708 37 T HA -0.062 4.289 4.350 0.000 0.000 0.266 37 T C 2.168 176.655 174.700 -0.355 0.000 1.037 37 T CA 1.484 63.237 62.100 -0.579 0.000 1.146 37 T CB -0.375 68.379 68.868 -0.190 0.000 0.865 37 T HN 0.308 nan 8.240 nan 0.000 0.435 38 S N 1.295 116.891 115.700 -0.173 0.000 2.343 38 S HA -0.021 4.449 4.470 0.000 0.000 0.219 38 S C 1.909 176.407 174.600 -0.171 0.000 1.033 38 S CA 0.849 58.958 58.200 -0.153 0.000 1.014 38 S CB -0.511 62.661 63.200 -0.047 0.000 0.915 38 S HN 0.171 nan 8.310 nan 0.000 0.435 39 L N 1.603 122.762 121.223 -0.107 0.000 2.353 39 L HA 0.008 4.348 4.340 0.000 0.000 0.220 39 L C 2.427 179.263 176.870 -0.055 0.000 1.133 39 L CA 1.124 55.914 54.840 -0.082 0.000 0.798 39 L CB -0.915 41.085 42.059 -0.098 0.000 0.922 39 L HN 0.281 nan 8.230 nan 0.000 0.445 40 S N -1.163 114.457 115.700 -0.133 0.000 2.414 40 S HA -0.091 4.379 4.470 0.000 0.000 0.227 40 S C 1.891 176.331 174.600 -0.265 0.000 1.022 40 S CA 0.711 58.832 58.200 -0.131 0.000 0.958 40 S CB -0.117 62.775 63.200 -0.513 0.000 0.797 40 S HN 0.329 nan 8.310 nan 0.000 0.493 41 L N 2.077 122.970 121.223 -0.550 0.000 2.044 41 L HA 0.326 4.666 4.340 0.000 0.000 0.205 41 L C 2.459 179.220 176.870 -0.181 0.000 1.075 41 L CA 2.038 56.406 54.840 -0.786 0.000 0.747 41 L CB -1.423 40.081 42.059 -0.925 0.000 0.903 41 L HN 0.276 nan 8.230 nan 0.000 0.435 42 A N -0.929 121.839 122.820 -0.087 0.000 2.024 42 A HA -0.292 4.028 4.320 0.000 0.000 0.220 42 A C 2.304 180.003 177.584 0.191 0.000 1.164 42 A CA 1.769 53.849 52.037 0.073 0.000 0.643 42 A CB -0.758 18.274 19.000 0.052 0.000 0.806 42 A HN 0.690 nan 8.150 nan 0.000 0.451 43 Q N -0.174 119.691 119.800 0.108 0.000 2.364 43 Q HA -0.073 4.267 4.340 0.000 0.000 0.207 43 Q C 1.363 177.452 176.000 0.149 0.000 0.970 43 Q CA 1.345 57.219 55.803 0.118 0.000 0.888 43 Q CB -0.103 28.707 28.738 0.120 0.000 0.951 43 Q HN 0.498 nan 8.270 nan 0.000 0.469 44 V N -0.932 119.114 119.914 0.219 0.000 2.951 44 V HA 0.023 4.143 4.120 0.000 0.000 0.255 44 V C 1.930 178.299 176.094 0.459 0.000 1.088 44 V CA 1.419 63.904 62.300 0.308 0.000 1.109 44 V CB 0.140 32.113 31.823 0.250 0.000 0.724 44 V HN 0.468 nan 8.190 nan 0.000 0.471 45 G N -0.258 108.772 108.800 0.382 0.000 2.796 45 G HA2 0.358 4.318 3.960 0.000 0.000 0.210 45 G HA3 0.358 4.318 3.960 0.000 0.000 0.210 45 G C 0.676 175.676 174.900 0.166 0.000 1.146 45 G CA 0.662 45.756 45.100 -0.009 0.000 0.779 45 G HN 0.566 nan 8.290 nan 0.000 0.535 46 A N -0.053 122.871 122.820 0.173 0.000 2.302 46 A HA 0.762 5.082 4.320 0.000 0.000 0.285 46 A C 0.041 177.563 177.584 -0.103 0.000 1.105 46 A CA -0.183 51.770 52.037 -0.141 0.000 0.816 46 A CB 0.952 19.770 19.000 -0.305 0.000 1.067 46 A HN 0.206 nan 8.150 nan 0.000 0.489 47 K N -0.358 119.934 120.400 -0.179 0.000 2.495 47 K HA 0.589 4.909 4.320 0.000 0.000 0.268 47 K C 0.683 177.207 176.600 -0.126 0.000 1.008 47 K CA -0.001 56.224 56.287 -0.103 0.000 0.882 47 K CB 1.942 34.401 32.500 -0.068 0.000 1.443 47 K HN 1.562 nan 8.250 nan 0.000 0.447 48 G N 1.678 110.430 108.800 -0.081 0.000 2.611 48 G HA2 -0.393 3.567 3.960 0.000 0.000 0.301 48 G HA3 -0.393 3.567 3.960 0.000 0.000 0.301 48 G C 0.548 175.401 174.900 -0.078 0.000 1.233 48 G CA 0.982 46.034 45.100 -0.080 0.000 0.993 48 G HN 0.761 nan 8.290 nan 0.000 0.553 49 D N -0.318 120.022 120.400 -0.100 0.000 2.104 49 D HA 0.003 4.643 4.640 0.000 0.000 0.194 49 D C 2.816 179.110 176.300 -0.009 0.000 0.994 49 D CA 2.208 56.178 54.000 -0.050 0.000 0.830 49 D CB -0.646 40.082 40.800 -0.119 0.000 0.959 49 D HN 0.429 nan 8.370 nan 0.000 0.452 50 T N -0.013 114.480 114.554 -0.103 0.000 2.737 50 T HA -0.186 4.164 4.350 0.000 0.000 0.269 50 T C 1.899 176.518 174.700 -0.134 0.000 1.040 50 T CA 1.531 63.546 62.100 -0.141 0.000 1.142 50 T CB -0.356 68.275 68.868 -0.395 0.000 0.861 50 T HN 0.211 nan 8.240 nan 0.000 0.456 51 A N 1.878 124.625 122.820 -0.121 0.000 1.898 51 A HA -0.084 4.236 4.320 0.000 0.000 0.216 51 A C 2.146 179.722 177.584 -0.012 0.000 1.181 51 A CA 1.628 53.630 52.037 -0.058 0.000 0.620 51 A CB -0.623 18.353 19.000 -0.040 0.000 0.819 51 A HN 0.473 nan 8.150 nan 0.000 0.442 52 N N -0.415 118.278 118.700 -0.011 0.000 2.331 52 N HA -0.059 4.681 4.740 0.000 0.000 0.180 52 N C 1.596 177.102 175.510 -0.007 0.000 1.019 52 N CA 1.181 54.234 53.050 0.005 0.000 0.881 52 N CB -0.157 38.334 38.487 0.007 0.000 0.972 52 N HN 0.697 nan 8.380 nan 0.000 0.435 53 E N 0.245 120.436 120.200 -0.015 0.000 2.152 53 E HA -0.004 4.346 4.350 0.000 0.000 0.192 53 E C 1.521 178.078 176.600 -0.071 0.000 0.983 53 E CA 0.613 56.991 56.400 -0.036 0.000 0.818 53 E CB 0.092 29.777 29.700 -0.025 0.000 0.758 53 E HN 0.343 nan 8.360 nan 0.000 0.467 54 I N -0.130 120.403 120.570 -0.063 0.000 2.333 54 I HA -0.098 4.072 4.170 0.000 0.000 0.246 54 I C 2.404 178.465 176.117 -0.093 0.000 1.106 54 I CA 0.948 62.200 61.300 -0.080 0.000 1.411 54 I CB -0.280 37.711 38.000 -0.015 0.000 1.082 54 I HN 0.178 nan 8.210 nan 0.000 0.420 55 G N -0.182 108.620 108.800 0.003 0.000 2.443 55 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 55 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 55 G C 1.579 176.427 174.900 -0.087 0.000 1.131 55 G CA 0.245 45.372 45.100 0.045 0.000 0.775 55 G HN 0.360 nan 8.290 nan 0.000 0.547 56 Q N -0.392 119.346 119.800 -0.103 0.000 2.049 56 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 56 Q C 2.860 178.681 176.000 -0.298 0.000 0.971 56 Q CA 1.299 57.020 55.803 -0.137 0.000 0.833 56 Q CB -0.089 28.600 28.738 -0.082 0.000 0.896 56 Q HN 0.385 nan 8.270 nan 0.000 0.434 57 V N 0.870 120.617 119.914 -0.277 0.000 2.453 57 V HA -0.182 3.938 4.120 0.000 0.000 0.247 57 V C 1.936 177.748 176.094 -0.469 0.000 1.048 57 V CA 1.281 63.405 62.300 -0.293 0.000 1.049 57 V CB -0.287 31.450 31.823 -0.144 0.000 0.672 57 V HN 0.355 nan 8.190 nan 0.000 0.457 58 L N -0.846 119.990 121.223 -0.645 0.000 2.591 58 L HA 0.191 4.531 4.340 0.000 0.000 0.228 58 L C 0.955 177.388 176.870 -0.729 0.000 1.133 58 L CA 0.305 54.566 54.840 -0.965 0.000 0.880 58 L CB -0.478 40.739 42.059 -1.403 0.000 1.033 58 L HN 0.476 nan 8.230 nan 0.000 0.450 59 H N -2.398 116.455 119.070 -0.361 0.000 2.992 59 H HA -0.183 4.373 4.556 0.000 0.000 0.266 59 H C 0.869 176.166 175.328 -0.052 0.000 1.200 59 H CA 0.647 56.605 56.048 -0.152 0.000 1.135 59 H CB -1.998 27.732 29.762 -0.053 0.000 1.282 59 H HN 0.252 nan 8.280 nan 0.000 0.351 60 F N 1.547 121.562 119.950 0.109 0.000 2.802 60 F HA -0.034 4.493 4.527 0.000 0.000 0.300 60 F C 2.306 178.153 175.800 0.078 0.000 1.168 60 F CA 0.955 59.014 58.000 0.099 0.000 1.433 60 F CB -0.162 38.895 39.000 0.095 0.000 1.115 60 F HN 0.416 nan 8.300 nan 0.000 0.582 61 E N 1.910 122.237 120.200 0.211 0.000 2.245 61 E HA -0.342 4.008 4.350 0.000 0.000 0.217 61 E C -0.135 176.541 176.600 0.127 0.000 1.069 61 E CA 2.218 58.702 56.400 0.140 0.000 0.877 61 E CB -0.995 28.774 29.700 0.116 0.000 0.757 61 E HN 0.553 nan 8.360 nan 0.000 0.464 62 N N -0.621 118.161 118.700 0.137 0.000 2.697 62 N HA 0.291 5.031 4.740 0.000 0.000 0.253 62 N C -1.586 173.984 175.510 0.099 0.000 1.604 62 N CA -0.444 52.665 53.050 0.100 0.000 0.772 62 N CB 1.401 39.931 38.487 0.072 0.000 1.267 62 N HN 0.011 nan 8.380 nan 0.000 0.510 63 V N 1.039 121.023 119.914 0.116 0.000 2.385 63 V HA 0.319 4.439 4.120 0.000 0.000 0.277 63 V C 0.011 176.134 176.094 0.048 0.000 1.012 63 V CA -1.014 61.339 62.300 0.088 0.000 0.832 63 V CB 0.990 32.895 31.823 0.136 0.000 1.028 63 V HN 0.487 nan 8.190 nan 0.000 0.436 64 K N 2.585 123.005 120.400 0.033 0.000 2.355 64 K HA 0.292 4.612 4.320 0.000 0.000 0.270 64 K C -0.305 176.304 176.600 0.015 0.000 1.003 64 K CA -0.271 56.029 56.287 0.022 0.000 0.957 64 K CB 0.437 32.948 32.500 0.017 0.000 0.939 64 K HN 0.590 nan 8.250 nan 0.000 0.482 65 D N 1.106 121.515 120.400 0.015 0.000 2.705 65 D HA -0.136 4.504 4.640 0.000 0.000 0.240 65 D C 0.840 177.155 176.300 0.026 0.000 1.137 65 D CA 0.451 54.472 54.000 0.035 0.000 0.677 65 D CB -1.497 39.339 40.800 0.059 0.000 1.049 65 D HN 0.402 nan 8.370 nan 0.000 0.427 66 V N 0.024 119.921 119.914 -0.030 0.000 2.261 66 V HA -0.192 3.928 4.120 0.000 0.000 0.246 66 V C -0.348 175.759 176.094 0.021 0.000 1.047 66 V CA 2.278 64.514 62.300 -0.106 0.000 1.015 66 V CB -0.855 30.807 31.823 -0.268 0.000 0.642 66 V HN 0.258 nan 8.190 nan 0.000 0.446 67 P HA -0.198 nan 4.420 nan 0.000 0.217 67 P C 1.639 178.895 177.300 -0.074 0.000 1.148 67 P CA 1.515 64.616 63.100 0.003 0.000 0.828 67 P CB -0.106 31.594 31.700 -0.000 0.000 0.783 68 F N 0.354 120.227 119.950 -0.128 0.000 2.206 68 F HA 0.063 4.590 4.527 0.000 0.000 0.298 68 F C 2.217 177.940 175.800 -0.127 0.000 1.090 68 F CA 1.680 59.605 58.000 -0.127 0.000 1.323 68 F CB -1.075 37.867 39.000 -0.096 0.000 1.028 68 F HN -0.152 nan 8.300 nan 0.000 0.492 69 G N -0.565 108.091 108.800 -0.239 0.000 2.450 69 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 69 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 69 G C 1.499 176.132 174.900 -0.444 0.000 1.130 69 G CA 0.839 45.705 45.100 -0.390 0.000 0.760 69 G HN 0.372 nan 8.290 nan 0.000 0.557 70 F N 0.245 120.064 119.950 -0.218 0.000 2.416 70 F HA 0.135 4.662 4.527 0.000 0.000 0.296 70 F C 2.736 178.379 175.800 -0.263 0.000 1.099 70 F CA 0.848 58.743 58.000 -0.175 0.000 1.427 70 F CB -0.188 38.751 39.000 -0.101 0.000 1.079 70 F HN 0.177 nan 8.300 nan 0.000 0.536 71 Q N -0.171 119.492 119.800 -0.229 0.000 2.124 71 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 71 Q C 1.854 177.686 176.000 -0.281 0.000 0.977 71 Q CA 2.055 57.691 55.803 -0.279 0.000 0.850 71 Q CB -0.058 28.496 28.738 -0.307 0.000 0.901 71 Q HN 0.314 nan 8.270 nan 0.000 0.429 72 T N 0.100 114.409 114.554 -0.407 0.000 2.698 72 T HA -0.094 4.256 4.350 0.000 0.000 0.260 72 T C 1.920 176.535 174.700 -0.142 0.000 1.044 72 T CA 1.430 63.342 62.100 -0.313 0.000 1.149 72 T CB -0.333 68.301 68.868 -0.389 0.000 0.864 72 T HN 0.119 nan 8.240 nan 0.000 0.419 73 V N 2.031 121.881 119.914 -0.106 0.000 2.250 73 V HA -0.256 3.864 4.120 0.000 0.000 0.250 73 V C 2.770 178.833 176.094 -0.052 0.000 1.060 73 V CA 2.338 64.622 62.300 -0.026 0.000 1.030 73 V CB -1.622 30.217 31.823 0.026 0.000 0.643 73 V HN 0.538 nan 8.190 nan 0.000 0.445 74 T N 0.706 115.242 114.554 -0.030 0.000 2.684 74 T HA -0.232 4.118 4.350 0.000 0.000 0.267 74 T C 2.130 176.796 174.700 -0.057 0.000 1.036 74 T CA 2.208 64.288 62.100 -0.034 0.000 1.148 74 T CB -0.518 68.343 68.868 -0.011 0.000 0.863 74 T HN 0.752 nan 8.240 nan 0.000 0.436 75 S N 1.638 117.299 115.700 -0.064 0.000 2.399 75 S HA -0.175 4.295 4.470 0.000 0.000 0.231 75 S C 1.629 176.202 174.600 -0.046 0.000 1.022 75 S CA 1.293 59.461 58.200 -0.053 0.000 0.983 75 S CB -0.453 62.712 63.200 -0.059 0.000 0.803 75 S HN 0.353 nan 8.310 nan 0.000 0.480 76 D N 1.584 121.956 120.400 -0.048 0.000 2.085 76 D HA -0.010 4.630 4.640 0.000 0.000 0.199 76 D C 2.256 178.495 176.300 -0.102 0.000 0.981 76 D CA 1.396 55.380 54.000 -0.028 0.000 0.834 76 D CB -0.689 40.154 40.800 0.072 0.000 0.992 76 D HN 0.348 nan 8.370 nan 0.000 0.457 77 V N 1.603 121.403 119.914 -0.190 0.000 2.392 77 V HA -0.260 3.860 4.120 0.000 0.000 0.249 77 V C 1.898 177.928 176.094 -0.106 0.000 1.059 77 V CA 1.710 63.886 62.300 -0.207 0.000 1.051 77 V CB -0.757 30.933 31.823 -0.221 0.000 0.658 77 V HN 0.203 nan 8.190 nan 0.000 0.455 78 N N 0.175 118.832 118.700 -0.071 0.000 2.080 78 N HA -0.182 4.558 4.740 0.000 0.000 0.189 78 N C 2.036 177.533 175.510 -0.023 0.000 1.036 78 N CA 1.061 54.089 53.050 -0.036 0.000 0.846 78 N CB -0.260 38.212 38.487 -0.025 0.000 1.015 78 N HN 0.304 nan 8.380 nan 0.000 0.423 79 K N 1.504 121.887 120.400 -0.028 0.000 2.160 79 K HA -0.164 4.156 4.320 0.000 0.000 0.206 79 K C 1.817 178.404 176.600 -0.023 0.000 1.047 79 K CA 1.070 57.343 56.287 -0.024 0.000 0.930 79 K CB -0.267 32.215 32.500 -0.030 0.000 0.720 79 K HN 0.147 nan 8.250 nan 0.000 0.450 80 L N 1.146 122.352 121.223 -0.028 0.000 2.240 80 L HA 0.038 4.378 4.340 0.000 0.000 0.211 80 L C 1.824 178.730 176.870 0.060 0.000 1.106 80 L CA 1.329 56.165 54.840 -0.006 0.000 0.793 80 L CB -0.383 41.671 42.059 -0.009 0.000 0.927 80 L HN 0.005 nan 8.230 nan 0.000 0.446 81 S N -1.100 114.616 115.700 0.027 0.000 2.547 81 S HA -0.079 4.391 4.470 0.000 0.000 0.235 81 S C 1.838 176.479 174.600 0.067 0.000 0.980 81 S CA 0.956 59.176 58.200 0.034 0.000 0.941 81 S CB -0.344 62.856 63.200 0.000 0.000 0.763 81 S HN 0.724 nan 8.310 nan 0.000 0.532 82 S N -0.399 115.348 115.700 0.079 0.000 2.511 82 S HA 0.262 4.732 4.470 0.000 0.000 0.214 82 S C 1.234 175.927 174.600 0.154 0.000 0.997 82 S CA -0.562 57.694 58.200 0.093 0.000 0.908 82 S CB -0.341 62.898 63.200 0.064 0.000 0.803 82 S HN 0.606 nan 8.310 nan 0.000 0.504 83 F N 0.576 120.493 119.950 -0.054 0.000 2.298 83 F HA 0.399 4.926 4.527 0.000 0.000 0.282 83 F C 0.299 176.077 175.800 -0.037 0.000 1.045 83 F CA -0.526 57.410 58.000 -0.108 0.000 1.280 83 F CB 0.319 39.152 39.000 -0.277 0.000 1.114 83 F HN 0.046 nan 8.300 nan 0.000 0.546 84 Y N 0.827 121.027 120.300 -0.166 0.000 2.298 84 Y HA 0.172 4.722 4.550 0.000 0.000 0.329 84 Y C 1.086 176.929 175.900 -0.094 0.000 1.293 84 Y CA -0.921 57.038 58.100 -0.234 0.000 1.388 84 Y CB 1.001 39.383 38.460 -0.130 0.000 1.309 84 Y HN -0.181 nan 8.280 nan 0.000 0.544 85 S N 2.376 118.152 115.700 0.125 0.000 3.324 85 S HA 0.292 4.762 4.470 0.000 0.000 0.229 85 S C -0.724 173.856 174.600 -0.035 0.000 1.417 85 S CA -0.394 57.836 58.200 0.050 0.000 1.211 85 S CB -1.411 61.782 63.200 -0.012 0.000 1.157 85 S HN 0.438 nan 8.310 nan 0.000 0.491 86 L N 1.553 122.749 121.223 -0.045 0.000 2.319 86 L HA 0.904 5.244 4.340 0.000 0.000 0.267 86 L C -1.026 175.627 176.870 -0.361 0.000 1.011 86 L CA -0.380 54.324 54.840 -0.226 0.000 0.818 86 L CB 1.790 43.768 42.059 -0.135 0.000 1.316 86 L HN 0.041 nan 8.230 nan 0.000 0.432 87 K N 3.104 123.220 120.400 -0.473 0.000 2.575 87 K HA 0.543 4.863 4.320 0.000 0.000 0.255 87 K C -2.103 174.453 176.600 -0.073 0.000 0.953 87 K CA -0.222 55.942 56.287 -0.205 0.000 0.840 87 K CB 1.418 33.888 32.500 -0.051 0.000 1.303 87 K HN 0.565 nan 8.250 nan 0.000 0.438 88 L N 5.618 126.820 121.223 -0.035 0.000 2.417 88 L HA 0.552 4.892 4.340 0.000 0.000 0.259 88 L C -1.469 175.396 176.870 -0.008 0.000 1.023 88 L CA -0.494 54.329 54.840 -0.029 0.000 0.901 88 L CB 0.694 42.691 42.059 -0.104 0.000 1.227 88 L HN 0.603 nan 8.230 nan 0.000 0.454 89 I N 3.905 124.484 120.570 0.016 0.000 2.312 89 I HA 0.297 4.467 4.170 0.000 0.000 0.291 89 I C 0.106 176.209 176.117 -0.022 0.000 1.031 89 I CA 0.128 61.435 61.300 0.011 0.000 1.293 89 I CB 0.873 38.900 38.000 0.045 0.000 1.403 89 I HN 0.410 nan 8.210 nan 0.000 0.484 90 K N 5.936 126.321 120.400 -0.025 0.000 2.203 90 K HA 0.842 5.162 4.320 0.000 0.000 0.251 90 K C -0.497 176.049 176.600 -0.091 0.000 0.944 90 K CA -1.043 55.219 56.287 -0.041 0.000 0.829 90 K CB 1.954 34.440 32.500 -0.024 0.000 1.125 90 K HN 0.321 nan 8.250 nan 0.000 0.430 91 R N 2.039 122.447 120.500 -0.154 0.000 2.678 91 R HA 0.246 4.586 4.340 0.000 0.000 0.267 91 R C -2.215 173.843 176.300 -0.404 0.000 1.173 91 R CA -0.557 55.338 56.100 -0.342 0.000 1.061 91 R CB 0.834 30.846 30.300 -0.480 0.000 1.262 91 R HN 0.455 nan 8.270 nan 0.000 0.427 92 L N 5.197 126.200 121.223 -0.367 0.000 2.295 92 L HA 0.510 4.850 4.340 0.000 0.000 0.281 92 L C -1.588 175.151 176.870 -0.218 0.000 1.018 92 L CA -0.280 54.425 54.840 -0.225 0.000 0.841 92 L CB 0.549 42.525 42.059 -0.138 0.000 1.218 92 L HN 0.559 nan 8.230 nan 0.000 0.424 93 Y N 4.667 125.023 120.300 0.094 0.000 2.383 93 Y HA 0.484 5.034 4.550 0.000 0.000 0.344 93 Y C 0.316 176.325 175.900 0.182 0.000 0.986 93 Y CA -0.662 57.519 58.100 0.135 0.000 1.175 93 Y CB 1.128 39.753 38.460 0.276 0.000 1.152 93 Y HN 0.437 nan 8.280 nan 0.000 0.511 94 V N 0.029 120.069 119.914 0.210 0.000 2.547 94 V HA 0.488 4.608 4.120 0.000 0.000 0.299 94 V C -0.449 175.695 176.094 0.082 0.000 1.040 94 V CA -1.193 61.188 62.300 0.134 0.000 0.913 94 V CB 1.876 33.712 31.823 0.020 0.000 0.992 94 V HN 0.675 nan 8.190 nan 0.000 0.449 95 D N 2.674 123.154 120.400 0.132 0.000 2.351 95 D HA 0.246 4.886 4.640 0.000 0.000 0.251 95 D C 1.166 177.470 176.300 0.006 0.000 1.137 95 D CA -0.190 53.851 54.000 0.068 0.000 0.879 95 D CB 1.295 42.214 40.800 0.197 0.000 1.181 95 D HN 0.653 nan 8.370 nan 0.000 0.448 96 K N 1.225 121.605 120.400 -0.033 0.000 2.144 96 K HA -0.222 4.098 4.320 0.000 0.000 0.209 96 K C 1.904 178.500 176.600 -0.007 0.000 1.047 96 K CA 1.510 57.783 56.287 -0.023 0.000 0.927 96 K CB -0.283 32.196 32.500 -0.034 0.000 0.716 96 K HN 0.553 nan 8.250 nan 0.000 0.454 97 S N 0.872 116.574 115.700 0.003 0.000 2.559 97 S HA -0.128 4.342 4.470 0.000 0.000 0.250 97 S C 0.759 175.359 174.600 -0.000 0.000 0.977 97 S CA 0.691 58.895 58.200 0.007 0.000 0.958 97 S CB -0.501 62.709 63.200 0.018 0.000 0.751 97 S HN 0.198 nan 8.310 nan 0.000 0.534 98 L N 2.269 123.487 121.223 -0.008 0.000 2.360 98 L HA 0.387 4.727 4.340 0.000 0.000 0.265 98 L C -0.590 176.267 176.870 -0.022 0.000 1.066 98 L CA -0.632 54.193 54.840 -0.025 0.000 0.929 98 L CB 0.026 42.054 42.059 -0.053 0.000 1.306 98 L HN 0.010 nan 8.230 nan 0.000 0.434 99 N N 3.262 121.955 118.700 -0.012 0.000 2.411 99 N HA 0.084 4.824 4.740 0.000 0.000 0.282 99 N C -0.338 175.170 175.510 -0.003 0.000 1.322 99 N CA 0.298 53.347 53.050 -0.002 0.000 0.943 99 N CB 0.234 38.723 38.487 0.003 0.000 1.266 99 N HN 0.435 nan 8.380 nan 0.000 0.486 100 L N 1.974 123.202 121.223 0.008 0.000 2.500 100 L HA 0.059 4.399 4.340 0.000 0.000 0.272 100 L C 0.737 177.648 176.870 0.068 0.000 1.149 100 L CA -0.494 54.361 54.840 0.025 0.000 0.897 100 L CB -0.038 42.072 42.059 0.084 0.000 1.178 100 L HN 0.550 nan 8.230 nan 0.000 0.473 101 S N 0.615 116.351 115.700 0.061 0.000 2.558 101 S HA -0.050 4.420 4.470 0.000 0.000 0.293 101 S C 1.474 176.153 174.600 0.132 0.000 1.292 101 S CA -0.157 58.093 58.200 0.084 0.000 1.063 101 S CB 0.986 64.233 63.200 0.078 0.000 0.831 101 S HN 0.808 nan 8.310 nan 0.000 0.499 102 T N 0.011 114.618 114.554 0.090 0.000 2.759 102 T HA -0.218 4.132 4.350 0.000 0.000 0.269 102 T C 1.456 176.207 174.700 0.085 0.000 1.042 102 T CA 1.500 63.647 62.100 0.079 0.000 1.140 102 T CB -0.638 68.260 68.868 0.050 0.000 0.864 102 T HN 0.741 nan 8.240 nan 0.000 0.455 103 E N 0.957 121.214 120.200 0.095 0.000 2.031 103 E HA -0.091 4.259 4.350 0.000 0.000 0.193 103 E C 1.733 178.399 176.600 0.109 0.000 0.994 103 E CA 1.156 57.608 56.400 0.086 0.000 0.800 103 E CB -0.876 28.877 29.700 0.087 0.000 0.752 103 E HN 0.569 nan 8.360 nan 0.000 0.447 104 F N 0.720 120.686 119.950 0.027 0.000 2.161 104 F HA -0.141 4.386 4.527 0.000 0.000 0.300 104 F C 1.930 177.749 175.800 0.033 0.000 1.089 104 F CA 1.628 59.647 58.000 0.031 0.000 1.282 104 F CB -0.149 38.866 39.000 0.025 0.000 1.010 104 F HN 0.073 nan 8.300 nan 0.000 0.485 105 I N -0.204 120.413 120.570 0.079 0.000 2.394 105 I HA -0.245 3.925 4.170 0.000 0.000 0.251 105 I C 2.420 178.497 176.117 -0.066 0.000 1.136 105 I CA 1.404 62.699 61.300 -0.008 0.000 1.425 105 I CB -0.668 37.380 38.000 0.081 0.000 1.079 105 I HN 0.300 nan 8.210 nan 0.000 0.425 106 S N -1.042 114.635 115.700 -0.038 0.000 2.456 106 S HA -0.065 4.405 4.470 0.000 0.000 0.224 106 S C 2.082 176.648 174.600 -0.056 0.000 1.035 106 S CA 0.706 58.886 58.200 -0.034 0.000 0.940 106 S CB -0.105 63.090 63.200 -0.008 0.000 0.799 106 S HN 0.301 nan 8.310 nan 0.000 0.508 107 S N 2.297 117.953 115.700 -0.073 0.000 2.383 107 S HA -0.109 4.361 4.470 0.000 0.000 0.229 107 S C 1.738 176.283 174.600 -0.093 0.000 1.030 107 S CA 1.912 60.071 58.200 -0.069 0.000 1.002 107 S CB -0.861 62.307 63.200 -0.053 0.000 0.829 107 S HN 0.861 nan 8.310 nan 0.000 0.467 108 T N -1.765 112.677 114.554 -0.186 0.000 3.243 108 T HA 0.391 4.741 4.350 0.000 0.000 0.264 108 T C 1.104 175.777 174.700 -0.045 0.000 1.000 108 T CA -0.489 61.559 62.100 -0.087 0.000 0.901 108 T CB 0.467 69.181 68.868 -0.257 0.000 1.083 108 T HN 0.050 nan 8.240 nan 0.000 0.559 109 K N 1.662 122.025 120.400 -0.061 0.000 2.116 109 K HA 0.153 4.473 4.320 0.000 0.000 0.203 109 K C 2.069 178.655 176.600 -0.023 0.000 1.052 109 K CA 0.629 56.895 56.287 -0.034 0.000 0.952 109 K CB 0.055 32.537 32.500 -0.030 0.000 0.729 109 K HN 0.399 nan 8.250 nan 0.000 0.446 110 R N -0.229 120.249 120.500 -0.036 0.000 2.064 110 R HA 0.030 4.370 4.340 0.000 0.000 0.221 110 R C -0.740 175.507 176.300 -0.088 0.000 1.136 110 R CA 0.479 56.556 56.100 -0.038 0.000 0.980 110 R CB -0.961 29.329 30.300 -0.016 0.000 0.876 110 R HN 0.109 nan 8.270 nan 0.000 0.437 111 P HA -0.147 nan 4.420 nan 0.000 0.216 111 P C -0.133 176.826 177.300 -0.569 0.000 1.150 111 P CA 1.395 64.243 63.100 -0.420 0.000 0.837 111 P CB 0.140 31.471 31.700 -0.616 0.000 0.786 112 Y N -1.560 118.710 120.300 -0.050 0.000 2.631 112 Y HA 0.581 5.131 4.550 0.000 0.000 0.361 112 Y C 1.591 177.453 175.900 -0.064 0.000 0.941 112 Y CA -1.050 57.009 58.100 -0.068 0.000 1.327 112 Y CB -0.909 37.489 38.460 -0.104 0.000 1.299 112 Y HN -0.059 nan 8.280 nan 0.000 0.578 113 A N 1.523 124.364 122.820 0.034 0.000 2.895 113 A HA -0.336 3.984 4.320 0.000 0.000 0.224 113 A C 1.819 179.417 177.584 0.024 0.000 0.994 113 A CA 2.055 54.102 52.037 0.017 0.000 1.099 113 A CB -0.421 18.582 19.000 0.004 0.000 0.632 113 A HN 0.622 nan 8.150 nan 0.000 0.494 114 K N 0.452 120.862 120.400 0.017 0.000 2.522 114 K HA 0.094 4.414 4.320 0.000 0.000 0.194 114 K C 0.741 177.336 176.600 -0.009 0.000 1.026 114 K CA 0.629 56.923 56.287 0.011 0.000 1.119 114 K CB 0.019 32.528 32.500 0.016 0.000 0.856 114 K HN 0.619 nan 8.250 nan 0.000 0.513 115 E N 0.957 121.156 120.200 -0.002 0.000 2.463 115 E HA 0.080 4.430 4.350 0.000 0.000 0.191 115 E C -0.349 176.197 176.600 -0.090 0.000 1.083 115 E CA 0.107 56.480 56.400 -0.044 0.000 0.872 115 E CB 0.294 29.999 29.700 0.007 0.000 0.966 115 E HN 0.173 nan 8.360 nan 0.000 0.491 116 L N 1.325 122.514 121.223 -0.058 0.000 2.404 116 L HA 0.416 4.756 4.340 0.000 0.000 0.272 116 L C -1.278 175.580 176.870 -0.021 0.000 0.980 116 L CA -0.427 54.385 54.840 -0.045 0.000 0.836 116 L CB 1.735 43.795 42.059 0.002 0.000 1.238 116 L HN -0.063 nan 8.230 nan 0.000 0.408 117 E N 2.113 122.298 120.200 -0.025 0.000 2.272 117 E HA 0.450 4.801 4.350 0.000 0.000 0.269 117 E C -1.389 175.277 176.600 0.109 0.000 0.877 117 E CA -0.493 55.948 56.400 0.068 0.000 0.755 117 E CB 2.290 32.087 29.700 0.161 0.000 1.192 117 E HN 0.430 nan 8.360 nan 0.000 0.422 118 T N 2.974 117.567 114.554 0.065 0.000 2.758 118 T HA 0.464 4.814 4.350 0.000 0.000 0.285 118 T C -0.280 174.386 174.700 -0.057 0.000 0.981 118 T CA -0.557 61.552 62.100 0.015 0.000 0.965 118 T CB 0.754 69.628 68.868 0.009 0.000 0.927 118 T HN 0.358 nan 8.240 nan 0.000 0.448 119 V N 0.327 120.129 119.914 -0.187 0.000 3.184 119 V HA 0.771 4.891 4.120 0.000 0.000 0.308 119 V C -0.781 175.087 176.094 -0.377 0.000 1.243 119 V CA -1.082 61.007 62.300 -0.352 0.000 1.058 119 V CB 2.046 33.477 31.823 -0.654 0.000 1.183 119 V HN 0.575 nan 8.190 nan 0.000 0.471 120 D N -0.905 119.266 120.400 -0.382 0.000 2.634 120 D HA 0.457 5.097 4.640 0.000 0.000 0.318 120 D C 0.428 176.632 176.300 -0.159 0.000 1.226 120 D CA -0.419 53.452 54.000 -0.215 0.000 0.899 120 D CB 0.020 40.752 40.800 -0.113 0.000 1.025 120 D HN 0.390 nan 8.370 nan 0.000 0.501 121 F N 0.842 120.778 119.950 -0.023 0.000 2.171 121 F HA -0.056 4.471 4.527 0.000 0.000 0.300 121 F C 2.311 178.101 175.800 -0.018 0.000 1.090 121 F CA 0.894 58.879 58.000 -0.026 0.000 1.293 121 F CB -0.271 38.717 39.000 -0.021 0.000 1.013 121 F HN 0.212 nan 8.300 nan 0.000 0.486 122 K N 0.568 121.072 120.400 0.174 0.000 1.975 122 K HA -0.176 4.144 4.320 0.000 0.000 0.224 122 K C 1.682 178.316 176.600 0.057 0.000 1.038 122 K CA 2.025 58.369 56.287 0.095 0.000 1.009 122 K CB -0.397 32.142 32.500 0.066 0.000 0.750 122 K HN 0.057 nan 8.250 nan 0.000 0.445 123 D N 0.265 120.683 120.400 0.030 0.000 2.312 123 D HA -0.065 4.575 4.640 0.000 0.000 0.211 123 D C 0.374 176.681 176.300 0.010 0.000 0.964 123 D CA 1.073 55.083 54.000 0.016 0.000 0.877 123 D CB 0.263 41.067 40.800 0.006 0.000 0.924 123 D HN 0.216 nan 8.370 nan 0.000 0.515 124 K N 0.466 120.871 120.400 0.007 0.000 3.123 124 K HA 0.121 4.441 4.320 0.000 0.000 0.209 124 K C 0.892 177.499 176.600 0.012 0.000 1.132 124 K CA -0.196 56.090 56.287 -0.002 0.000 0.992 124 K CB 0.917 33.401 32.500 -0.027 0.000 0.773 124 K HN -0.122 nan 8.250 nan 0.000 0.458 125 L N 1.277 122.530 121.223 0.049 0.000 2.021 125 L HA -0.251 4.090 4.340 0.000 0.000 0.215 125 L C 2.109 179.014 176.870 0.058 0.000 1.074 125 L CA 2.103 56.997 54.840 0.089 0.000 0.760 125 L CB 0.012 42.121 42.059 0.083 0.000 0.889 125 L HN 0.269 nan 8.230 nan 0.000 0.433 126 E N -0.375 119.843 120.200 0.031 0.000 2.106 126 E HA -0.246 4.104 4.350 0.000 0.000 0.192 126 E C 2.163 178.767 176.600 0.007 0.000 0.984 126 E CA 1.486 57.898 56.400 0.019 0.000 0.806 126 E CB -0.122 29.586 29.700 0.012 0.000 0.750 126 E HN 0.667 nan 8.360 nan 0.000 0.458 127 E N -1.019 119.179 120.200 -0.003 0.000 2.107 127 E HA -0.124 4.226 4.350 0.000 0.000 0.191 127 E C 1.621 178.201 176.600 -0.034 0.000 0.982 127 E CA 1.408 57.797 56.400 -0.017 0.000 0.809 127 E CB 0.025 29.712 29.700 -0.022 0.000 0.756 127 E HN 0.203 nan 8.360 nan 0.000 0.459 128 T N 1.255 115.782 114.554 -0.045 0.000 2.595 128 T HA -0.181 4.169 4.350 0.000 0.000 0.264 128 T C 1.709 176.371 174.700 -0.064 0.000 1.058 128 T CA 1.766 63.809 62.100 -0.095 0.000 1.166 128 T CB -0.206 68.586 68.868 -0.126 0.000 0.863 128 T HN 0.176 nan 8.240 nan 0.000 0.415 129 K N 0.525 120.930 120.400 0.008 0.000 2.089 129 K HA -0.114 4.206 4.320 0.000 0.000 0.210 129 K C 2.566 179.160 176.600 -0.011 0.000 1.048 129 K CA 1.366 57.662 56.287 0.015 0.000 0.926 129 K CB -0.611 31.911 32.500 0.036 0.000 0.714 129 K HN 0.420 nan 8.250 nan 0.000 0.448 130 G N 1.173 109.967 108.800 -0.010 0.000 2.450 130 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 130 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 130 G C 1.391 176.281 174.900 -0.016 0.000 1.130 130 G CA 0.714 45.809 45.100 -0.008 0.000 0.760 130 G HN 0.381 nan 8.290 nan 0.000 0.557 131 Q N -0.097 119.680 119.800 -0.040 0.000 2.020 131 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 131 Q C 2.600 178.568 176.000 -0.053 0.000 0.974 131 Q CA 0.907 56.681 55.803 -0.048 0.000 0.829 131 Q CB -0.207 28.484 28.738 -0.078 0.000 0.894 131 Q HN 0.514 nan 8.270 nan 0.000 0.433 132 I N 1.536 122.036 120.570 -0.118 0.000 2.163 132 I HA -0.310 3.860 4.170 0.000 0.000 0.243 132 I C 2.136 178.248 176.117 -0.008 0.000 1.085 132 I CA 1.002 62.219 61.300 -0.139 0.000 1.347 132 I CB -0.574 37.251 38.000 -0.292 0.000 1.044 132 I HN 0.299 nan 8.210 nan 0.000 0.408 133 N N 1.090 119.792 118.700 0.003 0.000 2.069 133 N HA -0.235 4.505 4.740 0.000 0.000 0.191 133 N C 1.693 177.235 175.510 0.053 0.000 1.031 133 N CA 1.819 54.893 53.050 0.040 0.000 0.852 133 N CB -0.689 37.818 38.487 0.033 0.000 1.018 133 N HN 0.374 nan 8.380 nan 0.000 0.423 134 N N 0.443 119.165 118.700 0.036 0.000 2.270 134 N HA -0.074 4.666 4.740 0.000 0.000 0.181 134 N C 1.747 177.292 175.510 0.058 0.000 1.016 134 N CA 0.966 54.041 53.050 0.042 0.000 0.870 134 N CB -0.153 38.349 38.487 0.026 0.000 0.979 134 N HN 0.058 nan 8.380 nan 0.000 0.431 135 S N 0.013 115.749 115.700 0.060 0.000 2.354 135 S HA -0.072 4.398 4.470 0.000 0.000 0.219 135 S C 1.857 176.526 174.600 0.114 0.000 1.035 135 S CA 1.129 59.380 58.200 0.085 0.000 1.037 135 S CB -0.468 62.792 63.200 0.100 0.000 0.956 135 S HN 0.317 nan 8.310 nan 0.000 0.428 136 I N 2.189 122.839 120.570 0.133 0.000 2.423 136 I HA -0.146 4.024 4.170 0.000 0.000 0.254 136 I C 2.478 178.696 176.117 0.168 0.000 1.151 136 I CA 1.435 62.826 61.300 0.151 0.000 1.421 136 I CB -1.237 36.849 38.000 0.144 0.000 1.079 136 I HN 0.485 nan 8.210 nan 0.000 0.431 137 K N 0.878 121.363 120.400 0.142 0.000 2.147 137 K HA -0.190 4.130 4.320 0.000 0.000 0.205 137 K C 1.451 178.122 176.600 0.117 0.000 1.049 137 K CA 1.426 57.793 56.287 0.134 0.000 0.936 137 K CB 0.146 32.698 32.500 0.087 0.000 0.722 137 K HN 0.290 nan 8.250 nan 0.000 0.446 138 D N 0.837 121.301 120.400 0.106 0.000 2.149 138 D HA -0.085 4.555 4.640 0.000 0.000 0.206 138 D C 2.020 178.397 176.300 0.128 0.000 0.967 138 D CA 0.768 54.826 54.000 0.096 0.000 0.848 138 D CB -0.154 40.692 40.800 0.077 0.000 0.998 138 D HN 0.205 nan 8.370 nan 0.000 0.474 139 L N 0.917 122.224 121.223 0.139 0.000 2.261 139 L HA -0.103 4.237 4.340 0.000 0.000 0.216 139 L C 1.782 178.788 176.870 0.228 0.000 1.114 139 L CA 1.316 56.250 54.840 0.156 0.000 0.777 139 L CB -0.567 41.572 42.059 0.135 0.000 0.910 139 L HN 0.117 nan 8.230 nan 0.000 0.440 140 T N -5.117 109.603 114.554 0.278 0.000 3.269 140 T HA 0.106 4.456 4.350 0.000 0.000 0.269 140 T C 0.386 175.267 174.700 0.301 0.000 0.993 140 T CA -0.528 61.827 62.100 0.426 0.000 0.909 140 T CB -0.153 69.068 68.868 0.587 0.000 1.115 140 T HN 0.230 nan 8.240 nan 0.000 0.543 141 D N 1.338 121.880 120.400 0.236 0.000 2.845 141 D HA -0.255 4.385 4.640 0.000 0.000 0.229 141 D C 1.314 177.621 176.300 0.012 0.000 1.170 141 D CA 1.646 55.732 54.000 0.144 0.000 0.717 141 D CB -1.527 39.404 40.800 0.217 0.000 1.073 141 D HN 1.045 nan 8.370 nan 0.000 0.424 142 G N -0.800 108.003 108.800 0.004 0.000 2.194 142 G HA2 -0.335 3.625 3.960 0.000 0.000 0.236 142 G HA3 -0.335 3.625 3.960 0.000 0.000 0.236 142 G C 0.726 175.489 174.900 -0.228 0.000 0.987 142 G CA 0.358 45.398 45.100 -0.099 0.000 0.635 142 G HN 0.545 nan 8.290 nan 0.000 0.520 143 H N -0.959 117.937 119.070 -0.291 0.000 2.491 143 H HA 0.140 4.696 4.556 0.000 0.000 0.290 143 H C 0.172 175.111 175.328 -0.648 0.000 1.050 143 H CA 1.092 56.811 56.048 -0.549 0.000 1.309 143 H CB 0.123 29.344 29.762 -0.902 0.000 1.392 143 H HN 0.432 nan 8.280 nan 0.000 0.554 144 F N 0.628 120.603 119.950 0.042 0.000 2.532 144 F HA 0.159 4.686 4.527 0.000 0.000 0.365 144 F C 1.085 176.905 175.800 0.033 0.000 1.112 144 F CA -0.604 57.428 58.000 0.053 0.000 1.082 144 F CB 1.798 40.852 39.000 0.090 0.000 1.319 144 F HN -0.180 nan 8.300 nan 0.000 0.457 145 E N 1.885 122.159 120.200 0.124 0.000 2.007 145 E HA -0.141 4.209 4.350 0.000 0.000 0.194 145 E C 0.331 176.988 176.600 0.097 0.000 0.999 145 E CA 1.580 58.025 56.400 0.076 0.000 0.811 145 E CB 0.045 29.760 29.700 0.026 0.000 0.762 145 E HN 0.430 nan 8.360 nan 0.000 0.450 146 N N -0.191 118.574 118.700 0.107 0.000 2.918 146 N HA 0.142 4.882 4.740 0.000 0.000 0.270 146 N C 0.051 175.627 175.510 0.110 0.000 1.536 146 N CA -0.080 53.024 53.050 0.090 0.000 0.877 146 N CB 0.338 38.862 38.487 0.062 0.000 1.190 146 N HN 0.060 nan 8.380 nan 0.000 0.492 147 I N 0.800 121.447 120.570 0.129 0.000 2.381 147 I HA -0.155 4.015 4.170 0.000 0.000 0.255 147 I C -0.155 176.008 176.117 0.077 0.000 1.140 147 I CA 1.418 62.783 61.300 0.108 0.000 1.404 147 I CB 0.039 38.087 38.000 0.079 0.000 1.075 147 I HN 0.384 nan 8.210 nan 0.000 0.433 148 L N 0.586 121.848 121.223 0.065 0.000 2.292 148 L HA 0.482 4.822 4.340 0.000 0.000 0.284 148 L C 0.657 177.551 176.870 0.040 0.000 1.065 148 L CA -0.522 54.346 54.840 0.046 0.000 0.806 148 L CB 0.939 43.018 42.059 0.034 0.000 1.175 148 L HN 0.081 nan 8.230 nan 0.000 0.431 149 A N 2.388 125.227 122.820 0.031 0.000 2.301 149 A HA 0.215 4.535 4.320 0.000 0.000 0.287 149 A C 0.820 178.412 177.584 0.014 0.000 1.274 149 A CA -0.371 51.681 52.037 0.026 0.000 0.865 149 A CB 0.240 19.254 19.000 0.023 0.000 1.324 149 A HN 0.828 nan 8.150 nan 0.000 0.508 150 D N 0.068 120.475 120.400 0.010 0.000 2.095 150 D HA -0.145 4.495 4.640 0.000 0.000 0.192 150 D C 0.400 176.698 176.300 -0.003 0.000 0.990 150 D CA 1.892 55.895 54.000 0.005 0.000 0.836 150 D CB -0.291 40.510 40.800 0.003 0.000 0.979 150 D HN 0.662 nan 8.370 nan 0.000 0.447 151 N N 0.136 118.831 118.700 -0.009 0.000 2.671 151 N HA 0.161 4.901 4.740 0.000 0.000 0.303 151 N C 0.358 175.851 175.510 -0.028 0.000 1.351 151 N CA -0.254 52.785 53.050 -0.018 0.000 0.991 151 N CB 0.919 39.395 38.487 -0.018 0.000 1.307 151 N HN -0.109 nan 8.380 nan 0.000 0.512 152 S N 0.016 115.699 115.700 -0.029 0.000 2.478 152 S HA 0.032 4.502 4.470 0.000 0.000 0.222 152 S C 0.648 175.195 174.600 -0.089 0.000 1.008 152 S CA 0.116 58.292 58.200 -0.040 0.000 0.928 152 S CB 0.324 63.514 63.200 -0.017 0.000 0.781 152 S HN 0.348 nan 8.310 nan 0.000 0.518 153 V N 1.070 120.925 119.914 -0.099 0.000 2.932 153 V HA 0.736 4.856 4.120 0.000 0.000 0.307 153 V C -1.267 174.763 176.094 -0.107 0.000 1.147 153 V CA -1.201 60.991 62.300 -0.180 0.000 0.951 153 V CB 2.121 33.778 31.823 -0.276 0.000 1.031 153 V HN 0.331 nan 8.190 nan 0.000 0.426 154 N N 0.381 119.012 118.700 -0.115 0.000 3.204 154 N HA 0.325 5.065 4.740 0.000 0.000 0.285 154 N C 0.112 175.614 175.510 -0.014 0.000 1.536 154 N CA -0.211 52.814 53.050 -0.042 0.000 0.832 154 N CB 1.181 39.648 38.487 -0.034 0.000 1.645 154 N HN 0.601 nan 8.380 nan 0.000 0.586 155 D N -0.371 120.037 120.400 0.014 0.000 2.239 155 D HA -0.195 4.445 4.640 0.000 0.000 0.202 155 D C 0.758 177.079 176.300 0.034 0.000 0.993 155 D CA 1.746 55.769 54.000 0.037 0.000 0.874 155 D CB 0.190 41.005 40.800 0.025 0.000 0.922 155 D HN 0.475 nan 8.370 nan 0.000 0.464 156 Q N 0.186 119.987 119.800 0.002 0.000 2.320 156 Q HA 0.046 4.386 4.340 0.000 0.000 0.201 156 Q C -0.373 175.610 176.000 -0.028 0.000 0.910 156 Q CA 0.092 55.894 55.803 -0.003 0.000 0.946 156 Q CB 0.354 29.088 28.738 -0.008 0.000 1.062 156 Q HN -0.080 nan 8.270 nan 0.000 0.503 157 T N 1.358 115.861 114.554 -0.084 0.000 2.817 157 T HA 0.065 4.415 4.350 0.000 0.000 0.295 157 T C 0.714 175.382 174.700 -0.052 0.000 0.958 157 T CA -0.125 61.852 62.100 -0.205 0.000 1.157 157 T CB 0.710 69.192 68.868 -0.644 0.000 0.898 157 T HN 0.106 nan 8.240 nan 0.000 0.536 158 K N 2.908 123.288 120.400 -0.033 0.000 2.161 158 K HA 0.337 4.657 4.320 0.000 0.000 0.205 158 K C 0.725 177.353 176.600 0.046 0.000 1.035 158 K CA 0.736 57.040 56.287 0.028 0.000 0.970 158 K CB 0.395 32.884 32.500 -0.018 0.000 0.866 158 K HN 0.490 nan 8.250 nan 0.000 0.461 159 I N 1.154 121.703 120.570 -0.035 0.000 2.608 159 I HA 0.289 4.459 4.170 0.000 0.000 0.295 159 I C -1.403 174.708 176.117 -0.009 0.000 1.049 159 I CA -1.198 60.080 61.300 -0.036 0.000 1.063 159 I CB 2.483 40.349 38.000 -0.222 0.000 1.248 159 I HN -0.104 nan 8.210 nan 0.000 0.424 160 L N 6.927 128.202 121.223 0.087 0.000 2.439 160 L HA 0.543 4.883 4.340 0.000 0.000 0.270 160 L C -1.251 175.687 176.870 0.115 0.000 0.972 160 L CA -0.385 54.512 54.840 0.095 0.000 0.836 160 L CB 1.854 43.994 42.059 0.135 0.000 1.255 160 L HN 0.263 nan 8.230 nan 0.000 0.404 161 V N 5.642 125.599 119.914 0.072 0.000 2.439 161 V HA 0.600 4.720 4.120 0.000 0.000 0.282 161 V C -0.413 175.735 176.094 0.090 0.000 1.039 161 V CA -0.472 61.858 62.300 0.051 0.000 0.913 161 V CB 1.627 33.481 31.823 0.053 0.000 0.983 161 V HN 0.529 nan 8.190 nan 0.000 0.460 162 V N 5.055 125.005 119.914 0.060 0.000 2.482 162 V HA 0.435 4.555 4.120 0.000 0.000 0.295 162 V C -0.415 175.689 176.094 0.017 0.000 1.026 162 V CA -0.764 61.584 62.300 0.079 0.000 0.856 162 V CB 1.770 33.702 31.823 0.182 0.000 1.001 162 V HN 0.958 nan 8.190 nan 0.000 0.424 163 N N 3.322 122.019 118.700 -0.005 0.000 2.483 163 N HA 0.739 5.479 4.740 0.000 0.000 0.267 163 N C -0.636 174.712 175.510 -0.270 0.000 0.998 163 N CA -0.352 52.642 53.050 -0.094 0.000 0.918 163 N CB 2.145 40.621 38.487 -0.018 0.000 1.215 163 N HN 0.796 nan 8.380 nan 0.000 0.500 164 A N 1.907 124.572 122.820 -0.258 0.000 2.332 164 A HA 0.839 5.159 4.320 0.000 0.000 0.300 164 A C -0.924 176.534 177.584 -0.210 0.000 1.153 164 A CA -0.533 51.212 52.037 -0.487 0.000 0.764 164 A CB 0.998 19.655 19.000 -0.572 0.000 1.174 164 A HN 0.629 nan 8.150 nan 0.000 0.467 165 A N 1.939 124.716 122.820 -0.073 0.000 2.475 165 A HA 0.900 5.220 4.320 0.000 0.000 0.301 165 A C -0.984 176.935 177.584 0.558 0.000 1.059 165 A CA -0.511 51.670 52.037 0.240 0.000 0.710 165 A CB 1.060 20.166 19.000 0.177 0.000 1.288 165 A HN 1.959 nan 8.150 nan 0.000 0.408 166 Y N -0.607 119.916 120.300 0.371 0.000 2.677 166 Y HA 0.883 5.433 4.550 0.000 0.000 0.334 166 Y C -1.567 174.418 175.900 0.142 0.000 1.154 166 Y CA -2.278 55.941 58.100 0.197 0.000 1.070 166 Y CB 1.537 39.983 38.460 -0.024 0.000 1.294 166 Y HN 1.135 nan 8.280 nan 0.000 0.475 167 F N 1.229 121.011 119.950 -0.279 0.000 2.688 167 F HA 0.540 5.067 4.527 0.000 0.000 0.332 167 F C -2.380 173.182 175.800 -0.396 0.000 1.131 167 F CA -1.281 56.423 58.000 -0.493 0.000 1.113 167 F CB 1.110 39.731 39.000 -0.633 0.000 1.359 167 F HN 0.509 nan 8.300 nan 0.000 0.551 168 V N 5.420 124.835 119.914 -0.831 0.000 2.328 168 V HA 0.635 4.755 4.120 0.000 0.000 0.278 168 V C 0.787 176.039 176.094 -1.403 0.000 1.021 168 V CA -0.355 61.447 62.300 -0.829 0.000 0.838 168 V CB 1.017 32.624 31.823 -0.359 0.000 0.999 168 V HN 1.039 nan 8.190 nan 0.000 0.447 169 G N 3.553 111.418 108.800 -1.559 0.000 2.398 169 G HA2 0.402 4.362 3.960 0.000 0.000 0.246 169 G HA3 0.402 4.362 3.960 0.000 0.000 0.246 169 G C -0.270 174.160 174.900 -0.783 0.000 1.289 169 G CA -0.263 43.936 45.100 -1.501 0.000 0.869 169 G HN 0.699 nan 8.290 nan 0.000 0.543 170 K N 2.630 122.744 120.400 -0.477 0.000 2.616 170 K HA 0.270 4.590 4.320 0.000 0.000 0.241 170 K C -0.692 175.999 176.600 0.153 0.000 0.961 170 K CA -0.902 55.307 56.287 -0.131 0.000 0.942 170 K CB 0.945 33.426 32.500 -0.032 0.000 1.153 170 K HN 0.546 nan 8.250 nan 0.000 0.452 171 W N 3.738 125.201 121.300 0.271 0.000 1.992 171 W HA 0.127 4.787 4.660 0.000 0.000 0.360 171 W C 1.723 178.328 176.519 0.143 0.000 1.369 171 W CA -0.451 57.000 57.345 0.176 0.000 1.403 171 W CB 0.225 29.712 29.460 0.045 0.000 1.215 171 W HN 0.494 nan 8.180 nan 0.000 0.643 172 M N 0.218 120.042 119.600 0.373 0.000 2.287 172 M HA 0.038 4.518 4.480 0.000 0.000 0.266 172 M C 0.027 176.400 176.300 0.122 0.000 1.079 172 M CA 1.594 57.022 55.300 0.213 0.000 1.146 172 M CB 0.024 32.715 32.600 0.151 0.000 1.374 172 M HN 0.255 nan 8.290 nan 0.000 0.435 173 K N 2.780 123.233 120.400 0.088 0.000 2.419 173 K HA 0.199 4.519 4.320 0.000 0.000 0.244 173 K C -0.788 175.759 176.600 -0.088 0.000 1.045 173 K CA -0.400 55.852 56.287 -0.059 0.000 1.004 173 K CB 1.000 33.375 32.500 -0.208 0.000 1.376 173 K HN 0.230 nan 8.250 nan 0.000 0.460 174 K N 1.584 121.993 120.400 0.016 0.000 2.494 174 K HA 0.044 4.364 4.320 0.000 0.000 0.273 174 K C -0.816 175.732 176.600 -0.086 0.000 0.970 174 K CA 0.275 56.608 56.287 0.076 0.000 0.963 174 K CB 0.371 32.938 32.500 0.111 0.000 0.913 174 K HN 0.097 nan 8.250 nan 0.000 0.502 175 F N 0.867 120.823 119.950 0.011 0.000 2.399 175 F HA 0.141 4.668 4.527 0.000 0.000 0.334 175 F C 0.856 176.656 175.800 -0.000 0.000 1.097 175 F CA -0.316 57.662 58.000 -0.037 0.000 1.076 175 F CB 1.961 40.920 39.000 -0.068 0.000 1.162 175 F HN 0.606 nan 8.300 nan 0.000 0.495 176 S N 2.437 118.247 115.700 0.184 0.000 2.465 176 S HA 0.106 4.576 4.470 0.000 0.000 0.279 176 S C 1.023 175.689 174.600 0.110 0.000 1.201 176 S CA -0.557 57.709 58.200 0.111 0.000 1.053 176 S CB 0.344 63.583 63.200 0.064 0.000 0.953 176 S HN 0.734 nan 8.310 nan 0.000 0.488 177 E N 2.807 123.056 120.200 0.083 0.000 2.219 177 E HA -0.138 4.212 4.350 0.000 0.000 0.198 177 E C 1.635 178.260 176.600 0.043 0.000 0.998 177 E CA 1.433 57.867 56.400 0.056 0.000 0.818 177 E CB -0.132 29.593 29.700 0.042 0.000 0.741 177 E HN 0.834 nan 8.360 nan 0.000 0.477 178 S N 0.368 116.093 115.700 0.042 0.000 2.660 178 S HA 0.008 4.478 4.470 0.000 0.000 0.223 178 S C 1.166 175.787 174.600 0.036 0.000 0.963 178 S CA 0.322 58.542 58.200 0.033 0.000 0.932 178 S CB 0.210 63.426 63.200 0.027 0.000 0.775 178 S HN 0.100 nan 8.310 nan 0.000 0.531 179 E N 0.854 121.084 120.200 0.050 0.000 2.601 179 E HA 0.171 4.521 4.350 0.000 0.000 0.219 179 E C -0.501 176.127 176.600 0.047 0.000 0.964 179 E CA 0.110 56.543 56.400 0.055 0.000 1.050 179 E CB 0.941 30.690 29.700 0.081 0.000 1.068 179 E HN 0.375 nan 8.360 nan 0.000 0.496 180 T N 2.877 117.449 114.554 0.029 0.000 2.771 180 T HA 0.380 4.730 4.350 0.000 0.000 0.291 180 T C 0.102 174.806 174.700 0.005 0.000 0.954 180 T CA -0.290 61.808 62.100 -0.004 0.000 1.045 180 T CB 0.805 69.660 68.868 -0.023 0.000 0.917 180 T HN 0.037 nan 8.240 nan 0.000 0.484 181 K N 1.878 122.282 120.400 0.007 0.000 2.502 181 K HA 0.487 4.807 4.320 0.000 0.000 0.257 181 K C -0.991 175.625 176.600 0.026 0.000 0.938 181 K CA -1.069 55.229 56.287 0.017 0.000 0.819 181 K CB 2.045 34.558 32.500 0.022 0.000 1.333 181 K HN 0.323 nan 8.250 nan 0.000 0.434 182 E N 1.622 121.840 120.200 0.029 0.000 2.493 182 E HA 0.038 4.388 4.350 0.000 0.000 0.255 182 E C -0.652 175.979 176.600 0.050 0.000 0.999 182 E CA 0.445 56.869 56.400 0.040 0.000 0.934 182 E CB 0.617 30.339 29.700 0.036 0.000 0.940 182 E HN 0.655 nan 8.360 nan 0.000 0.473 183 S N 3.032 118.774 115.700 0.071 0.000 2.570 183 S HA 0.540 5.010 4.470 0.000 0.000 0.270 183 S C -2.897 171.774 174.600 0.118 0.000 1.149 183 S CA -1.639 56.610 58.200 0.081 0.000 0.837 183 S CB 2.048 65.295 63.200 0.078 0.000 1.124 183 S HN 0.184 nan 8.310 nan 0.000 0.465 184 P HA 0.319 nan 4.420 nan 0.000 0.271 184 P C -1.322 176.103 177.300 0.208 0.000 1.218 184 P CA -0.143 63.039 63.100 0.135 0.000 0.780 184 P CB 0.203 31.951 31.700 0.079 0.000 0.901 185 F N 3.219 123.226 119.950 0.095 0.000 2.445 185 F HA 0.370 4.897 4.527 0.000 0.000 0.348 185 F C 0.461 176.325 175.800 0.108 0.000 1.125 185 F CA -1.059 57.022 58.000 0.135 0.000 0.983 185 F CB 1.306 40.416 39.000 0.183 0.000 1.198 185 F HN 0.129 nan 8.300 nan 0.000 0.436 186 R N 4.724 124.983 120.500 -0.403 0.000 2.489 186 R HA 0.223 4.563 4.340 0.000 0.000 0.287 186 R C 0.842 176.948 176.300 -0.325 0.000 1.053 186 R CA 0.299 56.234 56.100 -0.275 0.000 1.036 186 R CB 1.126 31.294 30.300 -0.220 0.000 0.966 186 R HN 0.722 nan 8.270 nan 0.000 0.432 187 V N -0.852 119.011 119.914 -0.085 0.000 3.565 187 V HA 0.113 4.233 4.120 0.000 0.000 0.260 187 V C 0.099 176.183 176.094 -0.018 0.000 1.231 187 V CA 0.559 62.856 62.300 -0.005 0.000 1.100 187 V CB -0.692 31.157 31.823 0.044 0.000 0.807 187 V HN 0.916 nan 8.190 nan 0.000 0.454 188 N N -2.224 116.455 118.700 -0.034 0.000 3.116 188 N HA 0.275 5.015 4.740 0.000 0.000 0.244 188 N C 0.107 175.594 175.510 -0.040 0.000 1.485 188 N CA -0.527 52.508 53.050 -0.025 0.000 0.884 188 N CB 0.997 39.476 38.487 -0.013 0.000 1.415 188 N HN -0.157 nan 8.380 nan 0.000 0.524 189 K N -1.199 119.180 120.400 -0.035 0.000 2.108 189 K HA -0.284 4.036 4.320 0.000 0.000 0.219 189 K C 1.113 177.686 176.600 -0.045 0.000 1.054 189 K CA 3.183 59.444 56.287 -0.043 0.000 0.945 189 K CB -0.571 31.911 32.500 -0.030 0.000 0.728 189 K HN 0.843 nan 8.250 nan 0.000 0.462 190 T N -2.390 112.145 114.554 -0.031 0.000 2.990 190 T HA 0.076 4.426 4.350 0.000 0.000 0.250 190 T C 0.320 175.007 174.700 -0.020 0.000 1.041 190 T CA -0.333 61.751 62.100 -0.026 0.000 1.010 190 T CB 0.279 69.137 68.868 -0.018 0.000 1.003 190 T HN -0.072 nan 8.240 nan 0.000 0.499 191 D N 2.757 123.146 120.400 -0.018 0.000 2.193 191 D HA 0.501 5.141 4.640 0.000 0.000 0.249 191 D C 0.048 176.346 176.300 -0.004 0.000 1.034 191 D CA 0.053 54.050 54.000 -0.006 0.000 0.902 191 D CB 2.006 42.806 40.800 0.000 0.000 1.182 191 D HN 0.492 nan 8.370 nan 0.000 0.436 192 T N -1.504 113.061 114.554 0.018 0.000 2.883 192 T HA 0.711 5.061 4.350 0.000 0.000 0.296 192 T C -0.650 174.097 174.700 0.078 0.000 1.117 192 T CA -0.908 61.218 62.100 0.044 0.000 1.006 192 T CB 2.503 71.394 68.868 0.037 0.000 1.191 192 T HN 0.107 nan 8.240 nan 0.000 0.508 193 K N 1.581 122.064 120.400 0.137 0.000 2.464 193 K HA 0.686 5.006 4.320 0.000 0.000 0.253 193 K C -2.943 173.752 176.600 0.158 0.000 0.933 193 K CA -2.109 54.258 56.287 0.132 0.000 0.801 193 K CB 2.270 34.855 32.500 0.142 0.000 1.271 193 K HN 0.390 nan 8.250 nan 0.000 0.430 194 P HA 0.156 nan 4.420 nan 0.000 0.270 194 P C -1.300 176.075 177.300 0.125 0.000 1.223 194 P CA -0.550 62.614 63.100 0.107 0.000 0.785 194 P CB 0.770 32.513 31.700 0.071 0.000 0.923 195 V N 1.360 121.348 119.914 0.122 0.000 3.108 195 V HA 0.193 4.313 4.120 0.000 0.000 0.287 195 V C -1.562 174.583 176.094 0.084 0.000 1.436 195 V CA -0.665 61.704 62.300 0.114 0.000 1.001 195 V CB 2.391 34.307 31.823 0.155 0.000 1.141 195 V HN 0.263 nan 8.190 nan 0.000 0.443 196 Q N 4.547 124.379 119.800 0.054 0.000 2.402 196 Q HA 0.427 4.767 4.340 0.000 0.000 0.238 196 Q C -0.351 175.645 176.000 -0.007 0.000 1.126 196 Q CA 0.168 55.983 55.803 0.020 0.000 0.904 196 Q CB 0.594 29.334 28.738 0.003 0.000 1.357 196 Q HN 0.617 nan 8.270 nan 0.000 0.491 197 M N 3.582 123.185 119.600 0.005 0.000 2.143 197 M HA 0.229 4.709 4.480 0.000 0.000 0.348 197 M C -0.463 175.774 176.300 -0.104 0.000 1.375 197 M CA 0.187 55.472 55.300 -0.025 0.000 1.124 197 M CB 0.575 33.197 32.600 0.036 0.000 1.669 197 M HN 0.593 nan 8.290 nan 0.000 0.469 198 M N 4.226 123.669 119.600 -0.262 0.000 2.146 198 M HA 0.234 4.714 4.480 0.000 0.000 0.357 198 M C -0.114 176.018 176.300 -0.280 0.000 1.261 198 M CA 0.016 55.040 55.300 -0.460 0.000 1.106 198 M CB 0.507 32.421 32.600 -1.143 0.000 1.612 198 M HN 0.423 nan 8.290 nan 0.000 0.470 199 N N 5.581 124.309 118.700 0.046 0.000 2.284 199 N HA 0.756 5.496 4.740 0.000 0.000 0.300 199 N C -1.131 174.575 175.510 0.327 0.000 1.047 199 N CA -0.446 52.722 53.050 0.196 0.000 0.821 199 N CB 2.495 41.035 38.487 0.089 0.000 1.337 199 N HN 0.735 nan 8.380 nan 0.000 0.482 200 M N -0.559 119.184 119.600 0.238 0.000 2.562 200 M HA 0.426 4.906 4.480 0.000 0.000 0.281 200 M C -1.975 174.326 176.300 0.003 0.000 1.195 200 M CA -0.694 54.621 55.300 0.025 0.000 0.888 200 M CB 2.918 35.326 32.600 -0.320 0.000 1.731 200 M HN 0.310 nan 8.290 nan 0.000 0.493 201 E N 2.192 122.377 120.200 -0.025 0.000 2.182 201 E HA 0.824 5.174 4.350 0.000 0.000 0.258 201 E C -1.782 174.791 176.600 -0.045 0.000 0.879 201 E CA -0.481 55.914 56.400 -0.009 0.000 0.754 201 E CB 1.852 31.542 29.700 -0.017 0.000 1.162 201 E HN 0.948 nan 8.360 nan 0.000 0.419 202 A N 2.815 125.624 122.820 -0.020 0.000 2.540 202 A HA 0.477 4.797 4.320 0.000 0.000 0.291 202 A C -0.821 176.605 177.584 -0.263 0.000 1.083 202 A CA -0.858 51.068 52.037 -0.184 0.000 0.650 202 A CB 1.492 20.286 19.000 -0.343 0.000 1.292 202 A HN 0.429 nan 8.150 nan 0.000 0.435 203 T N 1.452 115.766 114.554 -0.400 0.000 2.769 203 T HA 0.533 4.883 4.350 0.000 0.000 0.293 203 T C -1.033 173.288 174.700 -0.631 0.000 0.931 203 T CA 1.116 63.007 62.100 -0.348 0.000 1.139 203 T CB -0.918 67.804 68.868 -0.244 0.000 0.881 203 T HN 0.317 nan 8.240 nan 0.000 0.532 204 F N 1.015 120.908 119.950 -0.094 0.000 2.588 204 F HA 0.465 4.992 4.527 0.000 0.000 0.310 204 F C 0.529 176.286 175.800 -0.071 0.000 1.082 204 F CA -1.146 56.790 58.000 -0.106 0.000 0.929 204 F CB 1.859 40.776 39.000 -0.139 0.000 1.254 204 F HN 0.407 nan 8.300 nan 0.000 0.455 205 S N 4.860 120.637 115.700 0.130 0.000 2.505 205 S HA 0.748 5.218 4.470 0.000 0.000 0.276 205 S C -0.484 174.162 174.600 0.077 0.000 1.274 205 S CA -0.334 57.910 58.200 0.075 0.000 1.053 205 S CB -0.162 63.069 63.200 0.053 0.000 0.919 205 S HN 0.686 nan 8.310 nan 0.000 0.490 206 M N 3.608 123.251 119.600 0.071 0.000 3.331 206 M HA 0.914 5.394 4.480 0.000 0.000 0.281 206 M C -0.296 176.037 176.300 0.054 0.000 1.338 206 M CA -0.936 54.401 55.300 0.061 0.000 0.827 206 M CB 1.231 33.858 32.600 0.044 0.000 1.674 206 M HN 0.710 nan 8.290 nan 0.000 0.477 207 G N -0.013 108.813 108.800 0.043 0.000 2.488 207 G HA2 0.467 4.427 3.960 0.000 0.000 0.301 207 G HA3 0.467 4.427 3.960 0.000 0.000 0.301 207 G C -2.504 172.403 174.900 0.011 0.000 1.339 207 G CA -0.965 44.151 45.100 0.027 0.000 0.803 207 G HN 0.869 nan 8.290 nan 0.000 0.482 208 N N -0.282 118.416 118.700 -0.003 0.000 2.314 208 N HA 0.477 5.217 4.740 0.000 0.000 0.294 208 N C -0.984 174.507 175.510 -0.031 0.000 1.029 208 N CA -0.608 52.430 53.050 -0.020 0.000 0.845 208 N CB 2.545 41.019 38.487 -0.021 0.000 1.321 208 N HN 0.273 nan 8.380 nan 0.000 0.481 209 I N 1.908 122.432 120.570 -0.076 0.000 2.347 209 I HA 0.126 4.296 4.170 0.000 0.000 0.283 209 I C 0.505 176.557 176.117 -0.108 0.000 1.058 209 I CA -0.429 60.801 61.300 -0.116 0.000 1.202 209 I CB 0.800 38.618 38.000 -0.304 0.000 1.386 209 I HN 0.495 nan 8.210 nan 0.000 0.475 210 D N 2.432 122.803 120.400 -0.049 0.000 2.224 210 D HA -0.144 4.496 4.640 0.000 0.000 0.205 210 D C 2.063 178.346 176.300 -0.028 0.000 0.965 210 D CA 1.012 54.993 54.000 -0.033 0.000 0.852 210 D CB 0.342 41.136 40.800 -0.010 0.000 0.947 210 D HN 0.527 nan 8.370 nan 0.000 0.494 211 S N 1.177 116.868 115.700 -0.015 0.000 2.370 211 S HA -0.151 4.319 4.470 0.000 0.000 0.226 211 S C 1.820 176.412 174.600 -0.015 0.000 1.033 211 S CA 0.922 59.133 58.200 0.019 0.000 1.011 211 S CB -0.224 63.034 63.200 0.096 0.000 0.852 211 S HN 0.436 nan 8.310 nan 0.000 0.457 212 I N -1.377 119.124 120.570 -0.116 0.000 3.927 212 I HA 0.360 4.530 4.170 0.000 0.000 0.332 212 I C 0.313 176.355 176.117 -0.126 0.000 1.485 212 I CA -0.295 60.915 61.300 -0.151 0.000 1.131 212 I CB -0.717 37.058 38.000 -0.375 0.000 1.092 212 I HN 0.229 nan 8.210 nan 0.000 0.410 213 N N 2.475 121.124 118.700 -0.086 0.000 2.689 213 N HA -0.185 4.555 4.740 0.000 0.000 0.263 213 N C -0.787 174.688 175.510 -0.059 0.000 0.987 213 N CA 0.848 53.865 53.050 -0.055 0.000 0.782 213 N CB -0.203 38.269 38.487 -0.024 0.000 0.903 213 N HN 0.656 nan 8.380 nan 0.000 0.547 214 S N 0.470 116.109 115.700 -0.100 0.000 2.806 214 S HA 0.629 5.099 4.470 0.000 0.000 0.306 214 S C -0.887 173.667 174.600 -0.077 0.000 1.167 214 S CA -0.863 57.285 58.200 -0.086 0.000 0.847 214 S CB 2.136 65.243 63.200 -0.155 0.000 1.216 214 S HN 0.290 nan 8.310 nan 0.000 0.532 215 K N 0.432 120.801 120.400 -0.050 0.000 2.426 215 K HA 0.636 4.956 4.320 0.000 0.000 0.251 215 K C -1.479 175.109 176.600 -0.022 0.000 0.941 215 K CA -0.635 55.633 56.287 -0.030 0.000 0.808 215 K CB 2.441 34.937 32.500 -0.007 0.000 1.265 215 K HN 0.437 nan 8.250 nan 0.000 0.432 216 I N 2.313 122.886 120.570 0.005 0.000 2.603 216 I HA 0.578 4.748 4.170 0.000 0.000 0.300 216 I C -1.298 174.846 176.117 0.045 0.000 1.017 216 I CA -0.886 60.448 61.300 0.056 0.000 1.098 216 I CB 1.449 39.515 38.000 0.110 0.000 1.279 216 I HN 0.690 nan 8.210 nan 0.000 0.437 217 I N 5.298 125.891 120.570 0.039 0.000 2.775 217 I HA 0.386 4.556 4.170 0.000 0.000 0.295 217 I C -1.578 174.454 176.117 -0.142 0.000 1.287 217 I CA -0.463 60.806 61.300 -0.051 0.000 1.029 217 I CB 1.823 39.728 38.000 -0.159 0.000 1.282 217 I HN 0.708 nan 8.210 nan 0.000 0.426 218 E N 7.556 127.622 120.200 -0.223 0.000 2.113 218 E HA 0.443 4.793 4.350 0.000 0.000 0.273 218 E C -1.646 174.765 176.600 -0.315 0.000 0.924 218 E CA -0.630 55.445 56.400 -0.542 0.000 0.764 218 E CB 1.239 30.601 29.700 -0.563 0.000 1.104 218 E HN 0.552 nan 8.360 nan 0.000 0.406 219 L N 7.844 128.853 121.223 -0.356 0.000 2.335 219 L HA 0.400 4.740 4.340 0.000 0.000 0.268 219 L C -2.102 174.682 176.870 -0.143 0.000 1.037 219 L CA -2.031 52.679 54.840 -0.216 0.000 0.895 219 L CB 0.834 42.697 42.059 -0.327 0.000 1.266 219 L HN 0.381 nan 8.230 nan 0.000 0.439 220 P HA 0.122 nan 4.420 nan 0.000 0.275 220 P C -0.684 176.621 177.300 0.009 0.000 1.228 220 P CA -0.089 62.999 63.100 -0.020 0.000 0.786 220 P CB 0.857 32.586 31.700 0.048 0.000 0.927 221 F N -0.020 120.101 119.950 0.285 0.000 2.380 221 F HA 0.270 4.797 4.527 0.000 0.000 0.321 221 F C 1.649 177.666 175.800 0.362 0.000 1.103 221 F CA -0.364 57.810 58.000 0.290 0.000 1.067 221 F CB 0.159 39.258 39.000 0.164 0.000 1.265 221 F HN 0.336 nan 8.300 nan 0.000 0.517 222 Q N 2.118 122.268 119.800 0.584 0.000 2.549 222 Q HA -0.154 4.186 4.340 0.000 0.000 0.347 222 Q C 0.001 176.243 176.000 0.404 0.000 1.081 222 Q CA 0.575 56.621 55.803 0.405 0.000 1.093 222 Q CB -0.216 28.703 28.738 0.301 0.000 1.067 222 Q HN 0.612 nan 8.270 nan 0.000 0.398 223 N N 3.790 122.649 118.700 0.265 0.000 2.727 223 N HA -0.226 4.514 4.740 0.000 0.000 0.249 223 N C -0.852 174.619 175.510 -0.066 0.000 1.048 223 N CA 1.489 54.616 53.050 0.127 0.000 0.714 223 N CB -0.678 37.955 38.487 0.243 0.000 0.959 223 N HN 0.835 nan 8.380 nan 0.000 0.544 224 K N -1.433 119.021 120.400 0.090 0.000 2.817 224 K HA -0.300 4.020 4.320 0.000 0.000 0.241 224 K C 0.897 177.570 176.600 0.122 0.000 0.931 224 K CA 1.147 57.494 56.287 0.100 0.000 0.696 224 K CB -0.700 31.815 32.500 0.025 0.000 1.235 224 K HN 0.570 nan 8.250 nan 0.000 0.483 225 H N -0.390 118.898 119.070 0.364 0.000 2.326 225 H HA 0.033 4.589 4.556 0.000 0.000 0.301 225 H C 1.058 176.643 175.328 0.429 0.000 1.081 225 H CA 1.070 57.347 56.048 0.382 0.000 1.334 225 H CB 0.167 30.190 29.762 0.435 0.000 1.385 225 H HN 0.168 nan 8.280 nan 0.000 0.504 226 L N 0.211 121.813 121.223 0.632 0.000 2.354 226 L HA 0.375 4.715 4.340 0.000 0.000 0.269 226 L C -0.253 176.949 176.870 0.553 0.000 1.005 226 L CA -0.480 54.646 54.840 0.478 0.000 0.819 226 L CB 2.439 44.617 42.059 0.199 0.000 1.311 226 L HN -0.115 nan 8.230 nan 0.000 0.423 227 S N 2.352 118.321 115.700 0.449 0.000 2.536 227 S HA 0.568 5.038 4.470 0.000 0.000 0.287 227 S C -0.815 173.943 174.600 0.264 0.000 1.101 227 S CA -0.574 57.766 58.200 0.233 0.000 0.950 227 S CB 2.167 65.396 63.200 0.049 0.000 1.056 227 S HN 0.551 nan 8.310 nan 0.000 0.481 228 M N 3.503 123.125 119.600 0.036 0.000 2.180 228 M HA 0.524 5.004 4.480 0.000 0.000 0.350 228 M C -1.977 174.307 176.300 -0.027 0.000 1.125 228 M CA -0.461 54.958 55.300 0.198 0.000 1.031 228 M CB 0.253 32.989 32.600 0.227 0.000 1.623 228 M HN 0.578 nan 8.290 nan 0.000 0.451 229 F N 5.992 126.035 119.950 0.155 0.000 2.375 229 F HA 0.473 5.000 4.527 0.000 0.000 0.361 229 F C -0.256 175.617 175.800 0.122 0.000 1.117 229 F CA -0.439 57.618 58.000 0.095 0.000 1.037 229 F CB 0.912 39.953 39.000 0.069 0.000 1.192 229 F HN 0.405 nan 8.300 nan 0.000 0.452 230 I N 4.994 125.651 120.570 0.145 0.000 2.315 230 I HA 0.228 4.398 4.170 0.000 0.000 0.291 230 I C -0.888 175.278 176.117 0.081 0.000 1.006 230 I CA -0.850 60.492 61.300 0.069 0.000 1.265 230 I CB 1.509 39.347 38.000 -0.271 0.000 1.387 230 I HN 0.317 nan 8.210 nan 0.000 0.475 231 L N 8.689 130.014 121.223 0.169 0.000 2.283 231 L HA 0.492 4.832 4.340 0.000 0.000 0.281 231 L C -1.074 175.864 176.870 0.114 0.000 1.033 231 L CA -0.346 54.564 54.840 0.117 0.000 0.848 231 L CB 1.032 43.172 42.059 0.136 0.000 1.226 231 L HN 0.462 nan 8.230 nan 0.000 0.429 232 L N 7.880 129.123 121.223 0.033 0.000 2.341 232 L HA 0.766 5.106 4.340 0.000 0.000 0.278 232 L C -2.411 174.478 176.870 0.032 0.000 1.005 232 L CA -1.750 53.100 54.840 0.016 0.000 0.818 232 L CB 1.773 43.784 42.059 -0.081 0.000 1.259 232 L HN 0.403 nan 8.230 nan 0.000 0.418 233 P HA 0.162 nan 4.420 nan 0.000 0.272 233 P C -0.280 177.156 177.300 0.226 0.000 1.223 233 P CA -0.166 63.013 63.100 0.131 0.000 0.784 233 P CB 0.560 32.363 31.700 0.173 0.000 0.923 234 K N 0.376 120.843 120.400 0.113 0.000 2.283 234 K HA -0.049 4.271 4.320 0.000 0.000 0.202 234 K C 0.346 176.978 176.600 0.053 0.000 1.048 234 K CA 1.248 57.589 56.287 0.090 0.000 0.948 234 K CB -0.024 32.495 32.500 0.032 0.000 0.742 234 K HN 0.538 nan 8.250 nan 0.000 0.458 235 D N -1.567 118.850 120.400 0.029 0.000 2.648 235 D HA 0.079 4.719 4.640 0.000 0.000 0.244 235 D C -1.438 174.822 176.300 -0.067 0.000 1.244 235 D CA -0.564 53.363 54.000 -0.122 0.000 0.772 235 D CB 1.960 42.705 40.800 -0.091 0.000 1.379 235 D HN -0.351 nan 8.370 nan 0.000 0.428 236 V N 2.543 122.373 119.914 -0.140 0.000 2.326 236 V HA 0.184 4.304 4.120 0.000 0.000 0.249 236 V C 0.314 176.392 176.094 -0.026 0.000 1.114 236 V CA 0.367 62.642 62.300 -0.041 0.000 1.028 236 V CB 0.042 31.820 31.823 -0.074 0.000 1.170 236 V HN 0.358 nan 8.190 nan 0.000 0.494 237 E N 3.753 123.953 120.200 0.000 0.000 3.012 237 E HA 0.362 4.712 4.350 0.000 0.000 0.228 237 E C -0.683 175.921 176.600 0.008 0.000 1.184 237 E CA -0.315 56.084 56.400 -0.001 0.000 1.407 237 E CB 0.427 30.127 29.700 -0.001 0.000 1.438 237 E HN 0.986 nan 8.360 nan 0.000 0.435 238 D N -2.130 118.275 120.400 0.007 0.000 2.725 238 D HA 0.035 4.675 4.640 0.000 0.000 0.292 238 D C 0.290 176.593 176.300 0.005 0.000 1.288 238 D CA -0.687 53.319 54.000 0.010 0.000 0.784 238 D CB 0.440 41.252 40.800 0.020 0.000 1.308 238 D HN -0.266 nan 8.370 nan 0.000 0.429 239 E N -0.603 119.600 120.200 0.005 0.000 2.516 239 E HA 0.082 4.432 4.350 0.000 0.000 0.199 239 E C 0.533 177.133 176.600 0.000 0.000 1.069 239 E CA 0.722 57.122 56.400 0.001 0.000 0.876 239 E CB -0.136 29.564 29.700 -0.000 0.000 0.843 239 E HN 0.500 nan 8.360 nan 0.000 0.530 240 S N -0.968 114.735 115.700 0.005 0.000 4.149 240 S HA 0.058 4.528 4.470 0.000 0.000 0.195 240 S C 1.709 176.316 174.600 0.012 0.000 1.092 240 S CA 0.312 58.515 58.200 0.005 0.000 1.650 240 S CB 0.033 63.236 63.200 0.005 0.000 1.076 240 S HN 0.060 nan 8.310 nan 0.000 0.805 241 T N -1.799 112.768 114.554 0.022 0.000 3.023 241 T HA 0.397 4.747 4.350 0.000 0.000 0.266 241 T C 1.617 176.355 174.700 0.064 0.000 1.093 241 T CA 1.288 63.411 62.100 0.037 0.000 1.129 241 T CB -0.698 68.195 68.868 0.042 0.000 0.899 241 T HN 1.991 nan 8.240 nan 0.000 0.491 242 G N 0.966 109.801 108.800 0.060 0.000 2.157 242 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 242 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 242 G C 0.463 175.419 174.900 0.093 0.000 0.982 242 G CA 0.201 45.346 45.100 0.076 0.000 0.650 242 G HN 0.565 nan 8.290 nan 0.000 0.527 243 L N 0.033 121.311 121.223 0.092 0.000 2.857 243 L HA 0.334 4.674 4.340 0.000 0.000 0.249 243 L C 2.080 179.012 176.870 0.104 0.000 1.172 243 L CA -0.011 54.895 54.840 0.111 0.000 0.980 243 L CB 0.118 42.260 42.059 0.139 0.000 1.299 243 L HN 0.253 nan 8.230 nan 0.000 0.535 244 E N 0.993 121.239 120.200 0.076 0.000 2.031 244 E HA -0.271 4.080 4.350 0.000 0.000 0.193 244 E C 1.935 178.584 176.600 0.082 0.000 0.994 244 E CA 1.299 57.739 56.400 0.068 0.000 0.800 244 E CB 0.126 29.853 29.700 0.046 0.000 0.752 244 E HN 0.299 nan 8.360 nan 0.000 0.447 245 K N 0.845 121.289 120.400 0.073 0.000 2.148 245 K HA -0.105 4.215 4.320 0.000 0.000 0.204 245 K C 2.047 178.713 176.600 0.111 0.000 1.050 245 K CA 0.767 57.101 56.287 0.079 0.000 0.942 245 K CB 0.025 32.556 32.500 0.051 0.000 0.724 245 K HN 0.084 nan 8.250 nan 0.000 0.446 246 I N 1.119 121.750 120.570 0.102 0.000 2.252 246 I HA -0.231 3.939 4.170 0.000 0.000 0.245 246 I C 1.963 178.253 176.117 0.289 0.000 1.102 246 I CA 1.332 62.707 61.300 0.125 0.000 1.385 246 I CB -0.180 37.869 38.000 0.081 0.000 1.064 246 I HN 0.247 nan 8.210 nan 0.000 0.414 247 E N 0.745 121.092 120.200 0.245 0.000 2.107 247 E HA -0.225 4.125 4.350 0.000 0.000 0.191 247 E C 2.090 178.820 176.600 0.216 0.000 0.982 247 E CA 0.769 57.331 56.400 0.270 0.000 0.809 247 E CB -0.018 29.809 29.700 0.211 0.000 0.756 247 E HN 0.356 nan 8.360 nan 0.000 0.459 248 K N 1.031 121.533 120.400 0.170 0.000 2.097 248 K HA -0.145 4.175 4.320 0.000 0.000 0.205 248 K C 1.868 178.564 176.600 0.160 0.000 1.050 248 K CA 1.153 57.520 56.287 0.133 0.000 0.938 248 K CB 0.185 32.745 32.500 0.101 0.000 0.718 248 K HN 0.061 nan 8.250 nan 0.000 0.442 249 Q N 0.344 120.289 119.800 0.241 0.000 2.360 249 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 249 Q C -0.208 175.941 176.000 0.249 0.000 0.915 249 Q CA -0.276 55.697 55.803 0.283 0.000 0.943 249 Q CB 0.294 29.288 28.738 0.426 0.000 1.064 249 Q HN 0.146 nan 8.270 nan 0.000 0.511 250 L N 2.596 123.982 121.223 0.272 0.000 2.380 250 L HA 0.180 4.520 4.340 0.000 0.000 0.273 250 L C -0.478 176.382 176.870 -0.016 0.000 1.138 250 L CA 0.381 55.274 54.840 0.089 0.000 0.832 250 L CB 0.393 42.641 42.059 0.315 0.000 1.124 250 L HN 0.206 nan 8.230 nan 0.000 0.454 251 N N -0.041 118.563 118.700 -0.159 0.000 3.322 251 N HA 0.179 4.919 4.740 0.000 0.000 0.233 251 N C 0.224 175.642 175.510 -0.154 0.000 1.399 251 N CA -0.282 52.710 53.050 -0.097 0.000 0.894 251 N CB 0.267 38.706 38.487 -0.080 0.000 1.440 251 N HN 0.404 nan 8.380 nan 0.000 0.503 252 S N -0.685 114.958 115.700 -0.096 0.000 2.381 252 S HA -0.384 4.086 4.470 0.000 0.000 0.230 252 S C 1.264 175.765 174.600 -0.166 0.000 1.052 252 S CA 1.849 59.980 58.200 -0.115 0.000 1.068 252 S CB -0.667 62.456 63.200 -0.128 0.000 0.918 252 S HN 0.714 nan 8.310 nan 0.000 0.448 253 E N 1.372 121.467 120.200 -0.176 0.000 2.006 253 E HA -0.165 4.185 4.350 0.000 0.000 0.192 253 E C 2.402 178.824 176.600 -0.297 0.000 0.993 253 E CA 1.518 57.806 56.400 -0.188 0.000 0.808 253 E CB -0.359 29.255 29.700 -0.143 0.000 0.764 253 E HN 0.790 nan 8.360 nan 0.000 0.449 254 S N 1.592 117.027 115.700 -0.441 0.000 2.370 254 S HA -0.182 4.288 4.470 0.000 0.000 0.226 254 S C 2.197 176.116 174.600 -1.135 0.000 1.033 254 S CA 1.037 58.721 58.200 -0.860 0.000 1.011 254 S CB -0.615 61.911 63.200 -1.123 0.000 0.852 254 S HN 0.382 nan 8.310 nan 0.000 0.457 255 L N 1.703 122.470 121.223 -0.761 0.000 2.042 255 L HA -0.082 4.258 4.340 0.000 0.000 0.210 255 L C 2.644 179.357 176.870 -0.261 0.000 1.076 255 L CA 2.351 56.936 54.840 -0.425 0.000 0.749 255 L CB -1.534 40.389 42.059 -0.226 0.000 0.893 255 L HN 0.562 nan 8.230 nan 0.000 0.432 256 S N -0.706 114.847 115.700 -0.246 0.000 2.400 256 S HA -0.245 4.225 4.470 0.000 0.000 0.232 256 S C 1.812 176.337 174.600 -0.125 0.000 1.025 256 S CA 1.662 59.761 58.200 -0.169 0.000 0.993 256 S CB 0.016 63.130 63.200 -0.142 0.000 0.808 256 S HN 0.635 nan 8.310 nan 0.000 0.478 257 Q N -0.781 118.926 119.800 -0.155 0.000 2.062 257 Q HA -0.011 4.329 4.340 0.000 0.000 0.196 257 Q C 1.902 177.984 176.000 0.137 0.000 0.967 257 Q CA 1.247 57.029 55.803 -0.036 0.000 0.832 257 Q CB -0.250 28.449 28.738 -0.064 0.000 0.899 257 Q HN 0.625 nan 8.270 nan 0.000 0.442 258 W N 0.935 122.219 121.300 -0.028 0.000 2.421 258 W HA -0.059 4.601 4.660 0.000 0.000 0.270 258 W C 1.525 178.027 176.519 -0.028 0.000 1.233 258 W CA 1.565 58.901 57.345 -0.015 0.000 1.226 258 W CB -0.809 28.646 29.460 -0.008 0.000 1.121 258 W HN 0.194 nan 8.180 nan 0.000 0.579 259 T N -2.833 111.787 114.554 0.110 0.000 3.266 259 T HA 0.128 4.478 4.350 0.000 0.000 0.278 259 T C 0.075 174.710 174.700 -0.108 0.000 1.010 259 T CA -0.466 61.588 62.100 -0.076 0.000 0.909 259 T CB -0.528 68.093 68.868 -0.411 0.000 1.122 259 T HN -0.168 nan 8.240 nan 0.000 0.536 260 N N 3.582 122.288 118.700 0.011 0.000 2.405 260 N HA 0.207 4.947 4.740 0.000 0.000 0.260 260 N C -1.181 174.380 175.510 0.085 0.000 1.152 260 N CA -2.342 50.719 53.050 0.019 0.000 0.948 260 N CB 1.476 39.978 38.487 0.025 0.000 1.111 260 N HN 0.058 nan 8.380 nan 0.000 0.485 261 P HA -0.072 nan 4.420 nan 0.000 0.221 261 P C 0.853 178.209 177.300 0.095 0.000 1.150 261 P CA 0.801 63.994 63.100 0.156 0.000 0.800 261 P CB 0.371 32.186 31.700 0.190 0.000 0.787 262 S N 0.238 115.977 115.700 0.065 0.000 2.368 262 S HA -0.107 4.363 4.470 0.000 0.000 0.225 262 S C 1.932 176.558 174.600 0.044 0.000 1.030 262 S CA 2.165 60.392 58.200 0.045 0.000 0.999 262 S CB -1.268 61.951 63.200 0.031 0.000 0.844 262 S HN 0.455 nan 8.310 nan 0.000 0.459 263 T N 0.666 115.250 114.554 0.051 0.000 3.113 263 T HA 0.210 4.560 4.350 0.000 0.000 0.256 263 T C 0.588 175.319 174.700 0.051 0.000 1.131 263 T CA -0.027 62.101 62.100 0.047 0.000 1.074 263 T CB -0.550 68.349 68.868 0.053 0.000 0.944 263 T HN 0.477 nan 8.240 nan 0.000 0.516 264 M N 0.656 120.295 119.600 0.065 0.000 2.472 264 M HA 0.845 5.325 4.480 0.000 0.000 0.331 264 M C -0.844 175.486 176.300 0.051 0.000 1.170 264 M CA -1.300 54.037 55.300 0.062 0.000 1.009 264 M CB 1.909 34.562 32.600 0.090 0.000 1.672 264 M HN -0.025 nan 8.290 nan 0.000 0.453 265 A N 1.946 124.789 122.820 0.038 0.000 2.401 265 A HA 0.596 4.916 4.320 0.000 0.000 0.310 265 A C -0.594 177.010 177.584 0.034 0.000 1.075 265 A CA -1.017 51.038 52.037 0.030 0.000 0.746 265 A CB 1.030 20.040 19.000 0.018 0.000 1.277 265 A HN 0.944 nan 8.150 nan 0.000 0.425 266 N N 0.224 118.939 118.700 0.024 0.000 2.283 266 N HA 0.296 5.036 4.740 0.000 0.000 0.236 266 N C -0.060 175.471 175.510 0.035 0.000 1.252 266 N CA 1.516 54.576 53.050 0.018 0.000 0.856 266 N CB 0.630 39.109 38.487 -0.013 0.000 1.099 266 N HN 1.069 nan 8.380 nan 0.000 0.444 267 A N 1.187 124.031 122.820 0.039 0.000 2.582 267 A HA 0.240 4.560 4.320 0.000 0.000 0.297 267 A C -0.800 176.807 177.584 0.039 0.000 1.059 267 A CA -0.759 51.316 52.037 0.064 0.000 0.705 267 A CB 0.997 20.072 19.000 0.124 0.000 1.279 267 A HN 0.444 nan 8.150 nan 0.000 0.404 268 K N 1.336 121.743 120.400 0.010 0.000 2.307 268 K HA 0.407 4.727 4.320 0.000 0.000 0.285 268 K C -0.563 176.047 176.600 0.017 0.000 1.073 268 K CA 0.443 56.722 56.287 -0.013 0.000 0.996 268 K CB -0.236 32.241 32.500 -0.038 0.000 0.994 268 K HN 0.491 nan 8.250 nan 0.000 0.452 269 V N 5.198 125.159 119.914 0.079 0.000 2.472 269 V HA 0.258 4.378 4.120 0.000 0.000 0.290 269 V C 0.344 176.474 176.094 0.059 0.000 1.037 269 V CA -0.844 61.509 62.300 0.088 0.000 0.908 269 V CB 1.571 33.485 31.823 0.151 0.000 0.985 269 V HN 0.545 nan 8.190 nan 0.000 0.454 270 K N 4.155 124.566 120.400 0.017 0.000 2.142 270 K HA 0.293 4.613 4.320 0.000 0.000 0.250 270 K C -0.667 175.935 176.600 0.003 0.000 1.148 270 K CA -0.545 55.748 56.287 0.011 0.000 1.040 270 K CB 0.595 33.096 32.500 0.001 0.000 1.569 270 K HN 0.399 nan 8.250 nan 0.000 0.361 271 L N 2.584 123.808 121.223 0.001 0.000 2.360 271 L HA 0.068 4.408 4.340 0.000 0.000 0.276 271 L C -0.352 176.541 176.870 0.038 0.000 1.121 271 L CA 0.520 55.331 54.840 -0.048 0.000 0.845 271 L CB 0.813 42.765 42.059 -0.178 0.000 1.143 271 L HN 0.409 nan 8.230 nan 0.000 0.452 272 S N 6.149 121.837 115.700 -0.020 0.000 2.571 272 S HA 0.569 5.039 4.470 0.000 0.000 0.238 272 S C -0.531 174.018 174.600 -0.086 0.000 1.153 272 S CA -0.752 57.435 58.200 -0.021 0.000 1.141 272 S CB 0.041 63.249 63.200 0.013 0.000 1.133 272 S HN 0.595 nan 8.310 nan 0.000 0.464 273 I N -0.499 119.953 120.570 -0.196 0.000 2.493 273 I HA 0.728 4.898 4.170 0.000 0.000 0.298 273 I C -2.781 173.226 176.117 -0.183 0.000 0.998 273 I CA -3.034 58.143 61.300 -0.206 0.000 1.137 273 I CB 2.113 39.932 38.000 -0.301 0.000 1.310 273 I HN 0.191 nan 8.210 nan 0.000 0.445 274 P HA 0.043 nan 4.420 nan 0.000 0.271 274 P C -1.080 176.185 177.300 -0.058 0.000 1.216 274 P CA -0.211 62.860 63.100 -0.048 0.000 0.776 274 P CB 1.049 32.687 31.700 -0.104 0.000 0.881 275 K N 4.011 124.366 120.400 -0.075 0.000 2.339 275 K HA 0.337 4.657 4.320 0.000 0.000 0.286 275 K C -0.470 176.142 176.600 0.021 0.000 1.050 275 K CA -0.266 55.960 56.287 -0.103 0.000 0.956 275 K CB -0.096 32.343 32.500 -0.101 0.000 0.990 275 K HN 0.494 nan 8.250 nan 0.000 0.475 276 F N 0.813 120.675 119.950 -0.146 0.000 2.686 276 F HA 0.510 5.037 4.527 0.000 0.000 0.311 276 F C -1.698 174.077 175.800 -0.041 0.000 1.128 276 F CA -1.191 56.763 58.000 -0.077 0.000 0.946 276 F CB 1.396 40.318 39.000 -0.130 0.000 1.336 276 F HN 0.339 nan 8.300 nan 0.000 0.457 277 K N 2.690 123.261 120.400 0.284 0.000 2.690 277 K HA 0.621 4.941 4.320 0.000 0.000 0.243 277 K C -2.459 174.319 176.600 0.295 0.000 0.982 277 K CA -0.513 55.863 56.287 0.149 0.000 0.955 277 K CB 1.954 34.475 32.500 0.036 0.000 1.185 277 K HN 0.729 nan 8.250 nan 0.000 0.467 278 V N 3.503 123.649 119.914 0.387 0.000 2.398 278 V HA 0.346 4.466 4.120 0.000 0.000 0.286 278 V C -0.561 175.675 176.094 0.237 0.000 1.026 278 V CA -0.556 61.941 62.300 0.328 0.000 0.868 278 V CB 1.459 33.531 31.823 0.415 0.000 0.982 278 V HN 0.805 nan 8.190 nan 0.000 0.443 279 E N 4.712 125.025 120.200 0.189 0.000 2.325 279 E HA 0.435 4.785 4.350 0.000 0.000 0.248 279 E C -1.030 175.685 176.600 0.191 0.000 0.912 279 E CA -0.700 55.811 56.400 0.185 0.000 0.782 279 E CB 0.748 30.520 29.700 0.120 0.000 1.264 279 E HN 0.412 nan 8.360 nan 0.000 0.417 280 K N 3.424 123.963 120.400 0.231 0.000 2.259 280 K HA 0.476 4.796 4.320 0.000 0.000 0.249 280 K C -0.705 176.030 176.600 0.225 0.000 0.942 280 K CA -0.857 55.551 56.287 0.202 0.000 0.816 280 K CB 1.911 34.531 32.500 0.200 0.000 1.155 280 K HN 0.603 nan 8.250 nan 0.000 0.428 281 M N 4.967 124.673 119.600 0.176 0.000 2.204 281 M HA 0.398 4.878 4.480 0.000 0.000 0.293 281 M C -1.102 175.274 176.300 0.125 0.000 0.994 281 M CA -0.688 54.711 55.300 0.165 0.000 0.925 281 M CB 0.886 33.573 32.600 0.146 0.000 1.577 281 M HN 0.723 nan 8.290 nan 0.000 0.439 282 I N 0.748 121.403 120.570 0.142 0.000 3.237 282 I HA 0.718 4.888 4.170 0.000 0.000 0.308 282 I C -0.954 175.195 176.117 0.052 0.000 1.093 282 I CA -0.675 60.666 61.300 0.068 0.000 1.001 282 I CB 2.217 40.229 38.000 0.020 0.000 1.245 282 I HN 0.550 nan 8.210 nan 0.000 0.485 283 D N 2.626 123.020 120.400 -0.010 0.000 2.400 283 D HA 0.334 4.974 4.640 0.000 0.000 0.272 283 D C -1.804 174.450 176.300 -0.077 0.000 1.220 283 D CA -2.048 51.937 54.000 -0.024 0.000 0.897 283 D CB 1.053 41.830 40.800 -0.039 0.000 1.134 283 D HN 0.384 nan 8.370 nan 0.000 0.507 284 P HA -0.139 nan 4.420 nan 0.000 0.234 284 P C 1.235 178.471 177.300 -0.106 0.000 1.162 284 P CA 0.322 63.356 63.100 -0.110 0.000 0.759 284 P CB 0.537 32.179 31.700 -0.097 0.000 0.813 285 K N 0.818 121.115 120.400 -0.172 0.000 2.001 285 K HA -0.195 4.125 4.320 0.000 0.000 0.214 285 K C 2.127 178.453 176.600 -0.456 0.000 1.050 285 K CA 1.872 57.877 56.287 -0.469 0.000 0.934 285 K CB -0.576 31.624 32.500 -0.501 0.000 0.718 285 K HN 0.044 nan 8.250 nan 0.000 0.443 286 A N 0.482 123.128 122.820 -0.290 0.000 1.845 286 A HA -0.148 4.172 4.320 0.000 0.000 0.215 286 A C 2.194 179.680 177.584 -0.164 0.000 1.195 286 A CA 2.203 54.109 52.037 -0.219 0.000 0.616 286 A CB -0.896 18.004 19.000 -0.166 0.000 0.832 286 A HN 0.401 nan 8.150 nan 0.000 0.443 287 S N -0.167 115.441 115.700 -0.153 0.000 2.420 287 S HA -0.112 4.358 4.470 0.000 0.000 0.237 287 S C 1.719 176.270 174.600 -0.081 0.000 1.023 287 S CA 1.447 59.564 58.200 -0.137 0.000 0.991 287 S CB -0.423 62.662 63.200 -0.192 0.000 0.792 287 S HN 0.468 nan 8.310 nan 0.000 0.488 288 L N 0.857 122.055 121.223 -0.040 0.000 2.179 288 L HA -0.023 4.317 4.340 0.000 0.000 0.208 288 L C 2.475 179.404 176.870 0.099 0.000 1.096 288 L CA 0.930 55.824 54.840 0.090 0.000 0.779 288 L CB -0.370 41.840 42.059 0.252 0.000 0.922 288 L HN 0.325 nan 8.230 nan 0.000 0.443 289 E N 0.134 120.342 120.200 0.014 0.000 2.072 289 E HA -0.192 4.158 4.350 0.000 0.000 0.191 289 E C 1.743 178.335 176.600 -0.013 0.000 0.985 289 E CA 1.198 57.608 56.400 0.016 0.000 0.801 289 E CB -0.132 29.527 29.700 -0.068 0.000 0.750 289 E HN 0.453 nan 8.360 nan 0.000 0.452 290 N N 0.777 119.454 118.700 -0.039 0.000 2.205 290 N HA -0.132 4.608 4.740 0.000 0.000 0.186 290 N C 1.679 177.173 175.510 -0.025 0.000 1.015 290 N CA 0.836 53.861 53.050 -0.042 0.000 0.862 290 N CB -0.060 38.390 38.487 -0.060 0.000 0.986 290 N HN 0.111 nan 8.380 nan 0.000 0.429 291 L N -2.104 119.115 121.223 -0.007 0.000 2.240 291 L HA 0.148 4.488 4.340 0.000 0.000 0.211 291 L C 1.597 178.466 176.870 -0.002 0.000 1.106 291 L CA 0.931 55.775 54.840 0.007 0.000 0.793 291 L CB 0.001 42.089 42.059 0.048 0.000 0.927 291 L HN 0.398 nan 8.230 nan 0.000 0.446 292 G N -1.187 107.611 108.800 -0.003 0.000 3.302 292 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 292 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 292 G C 0.177 175.057 174.900 -0.033 0.000 1.008 292 G CA -0.675 44.408 45.100 -0.029 0.000 0.852 292 G HN 0.009 nan 8.290 nan 0.000 0.485 293 L N 2.167 123.402 121.223 0.020 0.000 2.565 293 L HA 0.278 4.618 4.340 0.000 0.000 0.275 293 L C 1.361 178.288 176.870 0.094 0.000 1.137 293 L CA -0.008 54.854 54.840 0.037 0.000 0.915 293 L CB 0.704 42.827 42.059 0.105 0.000 1.232 293 L HN 0.129 nan 8.230 nan 0.000 0.473 294 K N 1.524 121.887 120.400 -0.060 0.000 2.324 294 K HA 0.087 4.407 4.320 0.000 0.000 0.222 294 K C 1.871 178.460 176.600 -0.020 0.000 1.107 294 K CA 0.289 56.523 56.287 -0.088 0.000 0.873 294 K CB -0.171 32.116 32.500 -0.356 0.000 1.270 294 K HN 0.518 nan 8.250 nan 0.000 0.456 295 H N 1.989 121.067 119.070 0.012 0.000 2.353 295 H HA -0.071 4.485 4.556 0.000 0.000 0.298 295 H C 2.199 177.488 175.328 -0.065 0.000 1.103 295 H CA 1.212 57.240 56.048 -0.032 0.000 1.293 295 H CB -0.539 29.168 29.762 -0.092 0.000 1.372 295 H HN 0.151 nan 8.280 nan 0.000 0.501 296 I N 0.469 121.010 120.570 -0.049 0.000 2.300 296 I HA -0.331 3.839 4.170 0.000 0.000 0.252 296 I C 1.449 177.459 176.117 -0.179 0.000 1.119 296 I CA 1.497 62.687 61.300 -0.182 0.000 1.384 296 I CB -0.129 37.644 38.000 -0.379 0.000 1.062 296 I HN -0.019 nan 8.210 nan 0.000 0.426 297 F N -0.161 119.847 119.950 0.097 0.000 2.619 297 F HA 0.146 4.673 4.527 0.000 0.000 0.293 297 F C 1.695 177.536 175.800 0.069 0.000 1.119 297 F CA 0.235 58.279 58.000 0.072 0.000 1.445 297 F CB -0.544 38.474 39.000 0.029 0.000 1.119 297 F HN -0.088 nan 8.300 nan 0.000 0.573 298 S N 1.039 116.878 115.700 0.232 0.000 2.510 298 S HA -0.018 4.452 4.470 0.000 0.000 0.279 298 S C 1.106 175.783 174.600 0.129 0.000 1.284 298 S CA -0.325 57.972 58.200 0.162 0.000 1.059 298 S CB 0.626 63.923 63.200 0.162 0.000 0.901 298 S HN 0.462 nan 8.310 nan 0.000 0.491 299 E N 2.432 122.693 120.200 0.100 0.000 2.478 299 E HA -0.018 4.332 4.350 0.000 0.000 0.194 299 E C 0.267 176.901 176.600 0.057 0.000 1.045 299 E CA 0.454 56.902 56.400 0.080 0.000 0.868 299 E CB 0.228 29.965 29.700 0.061 0.000 0.885 299 E HN 0.728 nan 8.360 nan 0.000 0.505 300 D N -0.882 119.550 120.400 0.053 0.000 2.380 300 D HA -0.030 4.610 4.640 0.000 0.000 0.212 300 D C 1.501 177.808 176.300 0.013 0.000 1.021 300 D CA 1.146 55.164 54.000 0.031 0.000 0.884 300 D CB 0.713 41.532 40.800 0.031 0.000 1.001 300 D HN 0.218 nan 8.370 nan 0.000 0.506 301 T N -1.830 112.738 114.554 0.023 0.000 3.003 301 T HA 0.084 4.434 4.350 0.000 0.000 0.261 301 T C 0.977 175.606 174.700 -0.118 0.000 1.003 301 T CA -0.297 61.772 62.100 -0.052 0.000 0.917 301 T CB 0.102 68.965 68.868 -0.009 0.000 1.084 301 T HN -0.014 nan 8.240 nan 0.000 0.522 302 S N 1.811 117.495 115.700 -0.026 0.000 2.560 302 S HA 0.300 4.770 4.470 0.000 0.000 0.284 302 S C -0.527 173.968 174.600 -0.176 0.000 1.327 302 S CA -0.455 57.688 58.200 -0.096 0.000 1.055 302 S CB 0.740 63.974 63.200 0.056 0.000 0.868 302 S HN 0.371 nan 8.310 nan 0.000 0.506 303 D N 1.335 121.514 120.400 -0.368 0.000 2.408 303 D HA 0.331 4.971 4.640 0.000 0.000 0.261 303 D C -1.438 174.605 176.300 -0.428 0.000 1.190 303 D CA -0.545 53.280 54.000 -0.293 0.000 0.910 303 D CB -0.100 40.556 40.800 -0.241 0.000 1.097 303 D HN 0.498 nan 8.370 nan 0.000 0.522 304 F N 2.397 122.295 119.950 -0.087 0.000 2.732 304 F HA 0.232 4.759 4.527 0.000 0.000 0.312 304 F C 1.784 177.514 175.800 -0.117 0.000 1.240 304 F CA -0.392 57.538 58.000 -0.116 0.000 1.211 304 F CB 0.558 39.471 39.000 -0.145 0.000 1.331 304 F HN 0.223 nan 8.300 nan 0.000 0.537 305 S N 0.802 116.504 115.700 0.003 0.000 2.354 305 S HA -0.192 4.279 4.470 0.000 0.000 0.219 305 S C 2.304 176.903 174.600 -0.001 0.000 1.035 305 S CA 1.507 59.705 58.200 -0.003 0.000 1.037 305 S CB -0.682 62.506 63.200 -0.021 0.000 0.956 305 S HN 0.652 nan 8.310 nan 0.000 0.428 306 G N 0.097 108.903 108.800 0.009 0.000 3.079 306 G HA2 0.038 3.998 3.960 0.000 0.000 0.205 306 G HA3 0.038 3.998 3.960 0.000 0.000 0.205 306 G C 0.768 175.644 174.900 -0.040 0.000 1.203 306 G CA 0.309 45.429 45.100 0.034 0.000 0.929 306 G HN 0.425 nan 8.290 nan 0.000 0.498 307 M N -0.948 118.556 119.600 -0.159 0.000 2.274 307 M HA 0.224 4.704 4.480 0.000 0.000 0.214 307 M C 0.501 176.661 176.300 -0.233 0.000 1.526 307 M CA 0.541 55.566 55.300 -0.458 0.000 1.043 307 M CB 1.033 33.257 32.600 -0.628 0.000 1.505 307 M HN 0.243 nan 8.290 nan 0.000 0.561 308 S N -0.736 114.891 115.700 -0.122 0.000 2.615 308 S HA 0.436 4.906 4.470 0.000 0.000 0.269 308 S C -0.804 173.782 174.600 -0.024 0.000 1.161 308 S CA -0.742 57.420 58.200 -0.064 0.000 0.817 308 S CB 1.500 64.655 63.200 -0.076 0.000 1.131 308 S HN 0.195 nan 8.310 nan 0.000 0.467 309 E N 0.689 120.881 120.200 -0.013 0.000 2.498 309 E HA 0.264 4.614 4.350 0.000 0.000 0.203 309 E C -0.020 176.580 176.600 -0.001 0.000 1.013 309 E CA 0.046 56.444 56.400 -0.003 0.000 0.927 309 E CB 0.405 30.105 29.700 -0.001 0.000 1.012 309 E HN 0.701 nan 8.360 nan 0.000 0.482 310 T N 1.097 115.649 114.554 -0.004 0.000 2.856 310 T HA 0.219 4.569 4.350 0.000 0.000 0.306 310 T C 0.343 175.048 174.700 0.008 0.000 1.062 310 T CA -0.032 62.068 62.100 -0.000 0.000 1.083 310 T CB 0.744 69.609 68.868 -0.006 0.000 0.984 310 T HN -0.159 nan 8.240 nan 0.000 0.542 311 K N -0.271 120.135 120.400 0.011 0.000 2.280 311 K HA 0.609 4.929 4.320 0.000 0.000 0.234 311 K C 0.910 177.522 176.600 0.020 0.000 1.028 311 K CA 0.103 56.400 56.287 0.017 0.000 0.882 311 K CB 0.941 33.448 32.500 0.011 0.000 1.194 311 K HN 0.738 nan 8.250 nan 0.000 0.458 312 G N -0.227 108.589 108.800 0.027 0.000 2.198 312 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 312 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 312 G C -0.499 174.421 174.900 0.034 0.000 1.025 312 G CA 0.454 45.571 45.100 0.029 0.000 0.769 312 G HN 0.426 nan 8.290 nan 0.000 0.507 313 V N -0.232 119.710 119.914 0.046 0.000 2.483 313 V HA 0.954 5.074 4.120 0.000 0.000 0.295 313 V C 0.209 176.368 176.094 0.107 0.000 1.035 313 V CA 0.698 63.019 62.300 0.035 0.000 0.896 313 V CB 1.528 33.354 31.823 0.005 0.000 0.986 313 V HN 1.990 nan 8.190 nan 0.000 0.447 314 A N 5.248 128.097 122.820 0.048 0.000 2.569 314 A HA 0.559 4.879 4.320 0.000 0.000 0.292 314 A C -1.289 176.292 177.584 -0.004 0.000 1.032 314 A CA -0.747 51.384 52.037 0.156 0.000 0.669 314 A CB 0.884 20.000 19.000 0.192 0.000 1.290 314 A HN 1.480 nan 8.150 nan 0.000 0.422 315 L N 1.881 123.105 121.223 0.002 0.000 2.654 315 L HA 0.247 4.587 4.340 0.000 0.000 0.271 315 L C 1.180 178.095 176.870 0.076 0.000 1.169 315 L CA 1.420 56.223 54.840 -0.063 0.000 0.947 315 L CB -0.381 41.585 42.059 -0.155 0.000 1.232 315 L HN 0.713 nan 8.230 nan 0.000 0.486 316 S N 3.246 118.965 115.700 0.033 0.000 2.317 316 S HA 0.091 4.561 4.470 0.000 0.000 0.212 316 S C 0.537 175.186 174.600 0.082 0.000 1.030 316 S CA 0.705 58.931 58.200 0.044 0.000 0.970 316 S CB -0.139 63.030 63.200 -0.053 0.000 0.928 316 S HN 0.787 nan 8.310 nan 0.000 0.451 317 N N -0.681 118.044 118.700 0.041 0.000 2.381 317 N HA 0.606 5.346 4.740 0.000 0.000 0.294 317 N C -1.865 173.705 175.510 0.100 0.000 1.216 317 N CA -0.468 52.615 53.050 0.055 0.000 0.803 317 N CB 2.225 40.704 38.487 -0.012 0.000 1.372 317 N HN -0.082 nan 8.380 nan 0.000 0.500 318 V N 1.937 121.914 119.914 0.106 0.000 2.445 318 V HA 0.408 4.528 4.120 0.000 0.000 0.283 318 V C -0.690 175.470 176.094 0.111 0.000 1.014 318 V CA -0.512 61.864 62.300 0.128 0.000 0.852 318 V CB 0.811 32.739 31.823 0.175 0.000 1.021 318 V HN 0.557 nan 8.190 nan 0.000 0.435 319 I N 3.889 124.526 120.570 0.112 0.000 2.331 319 I HA 0.442 4.612 4.170 0.000 0.000 0.292 319 I C -0.468 175.737 176.117 0.146 0.000 0.998 319 I CA -0.365 60.998 61.300 0.105 0.000 1.267 319 I CB 1.131 39.175 38.000 0.074 0.000 1.386 319 I HN 0.665 nan 8.210 nan 0.000 0.476 320 H N 6.378 125.474 119.070 0.043 0.000 2.953 320 H HA 0.407 4.963 4.556 0.000 0.000 0.290 320 H C -1.135 174.233 175.328 0.065 0.000 1.113 320 H CA -0.504 55.580 56.048 0.059 0.000 1.454 320 H CB 0.812 30.632 29.762 0.096 0.000 1.525 320 H HN 0.409 nan 8.280 nan 0.000 0.505 321 K N 3.733 124.025 120.400 -0.181 0.000 2.221 321 K HA 0.612 4.932 4.320 0.000 0.000 0.258 321 K C -1.217 175.341 176.600 -0.071 0.000 0.944 321 K CA -1.007 55.233 56.287 -0.078 0.000 0.823 321 K CB 2.333 34.720 32.500 -0.189 0.000 1.113 321 K HN 0.214 nan 8.250 nan 0.000 0.431 322 V N 1.310 121.377 119.914 0.254 0.000 2.733 322 V HA 0.297 4.417 4.120 0.000 0.000 0.306 322 V C -1.006 175.355 176.094 0.445 0.000 1.084 322 V CA -0.811 61.722 62.300 0.387 0.000 0.905 322 V CB 1.963 34.030 31.823 0.407 0.000 1.010 322 V HN 0.769 nan 8.190 nan 0.000 0.424 323 S N 4.737 120.702 115.700 0.443 0.000 2.659 323 S HA 0.754 5.224 4.470 0.000 0.000 0.312 323 S C -1.393 173.253 174.600 0.077 0.000 1.114 323 S CA -0.431 57.913 58.200 0.241 0.000 1.063 323 S CB 1.068 64.345 63.200 0.129 0.000 0.996 323 S HN 0.680 nan 8.310 nan 0.000 0.478 324 L N 4.761 126.003 121.223 0.032 0.000 2.349 324 L HA 0.671 5.011 4.340 0.000 0.000 0.278 324 L C -0.511 176.263 176.870 -0.159 0.000 0.996 324 L CA -0.053 54.706 54.840 -0.135 0.000 0.825 324 L CB 1.547 43.565 42.059 -0.069 0.000 1.243 324 L HN 0.807 nan 8.230 nan 0.000 0.412 325 E N 5.091 125.081 120.200 -0.348 0.000 2.199 325 E HA 0.494 4.844 4.350 0.000 0.000 0.269 325 E C -1.543 174.686 176.600 -0.617 0.000 0.899 325 E CA -0.775 55.383 56.400 -0.405 0.000 0.772 325 E CB 1.494 31.028 29.700 -0.277 0.000 1.155 325 E HN 0.526 nan 8.360 nan 0.000 0.408 326 I N 4.269 124.396 120.570 -0.737 0.000 2.418 326 I HA 0.276 4.446 4.170 0.000 0.000 0.287 326 I C 0.361 176.265 176.117 -0.356 0.000 1.008 326 I CA -0.285 60.621 61.300 -0.656 0.000 1.104 326 I CB 0.970 38.368 38.000 -1.003 0.000 1.264 326 I HN 0.697 nan 8.210 nan 0.000 0.438 327 T N 2.201 116.660 114.554 -0.160 0.000 2.573 327 T HA 0.478 4.828 4.350 0.000 0.000 0.259 327 T C 0.607 175.421 174.700 0.189 0.000 0.886 327 T CA -0.474 61.603 62.100 -0.039 0.000 1.110 327 T CB 1.290 70.117 68.868 -0.068 0.000 1.421 327 T HN 0.331 nan 8.240 nan 0.000 0.523 328 E N 0.264 120.560 120.200 0.159 0.000 2.474 328 E HA 0.192 4.542 4.350 0.000 0.000 0.194 328 E C -0.274 176.537 176.600 0.352 0.000 1.041 328 E CA -0.113 56.472 56.400 0.308 0.000 0.874 328 E CB -0.024 29.796 29.700 0.200 0.000 0.914 328 E HN 0.583 nan 8.360 nan 0.000 0.498 329 D N 0.716 121.251 120.400 0.225 0.000 2.487 329 D HA 0.287 4.927 4.640 0.000 0.000 0.243 329 D C 0.119 176.578 176.300 0.265 0.000 1.154 329 D CA 0.889 54.988 54.000 0.164 0.000 0.876 329 D CB 0.455 41.277 40.800 0.037 0.000 1.161 329 D HN 0.155 nan 8.370 nan 0.000 0.478 330 G N 1.250 110.186 108.800 0.226 0.000 2.506 330 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 330 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 330 G C -0.125 174.872 174.900 0.160 0.000 1.425 330 G CA -0.363 44.890 45.100 0.255 0.000 0.788 330 G HN 0.651 nan 8.290 nan 0.000 0.490 331 G N -1.072 107.818 108.800 0.151 0.000 2.508 331 G HA2 0.508 4.468 3.960 0.000 0.000 0.278 331 G HA3 0.508 4.468 3.960 0.000 0.000 0.278 331 G C -0.879 174.059 174.900 0.064 0.000 1.389 331 G CA -0.132 45.030 45.100 0.103 0.000 1.050 331 G HN 0.580 nan 8.290 nan 0.000 0.522 332 D N -1.790 118.635 120.400 0.041 0.000 2.326 332 D HA 0.644 5.284 4.640 0.000 0.000 0.251 332 D C -0.473 175.820 176.300 -0.011 0.000 1.023 332 D CA 0.076 54.081 54.000 0.008 0.000 0.966 332 D CB 1.817 42.622 40.800 0.008 0.000 1.156 332 D HN 0.311 nan 8.370 nan 0.000 0.494 333 S N 0.124 115.798 115.700 -0.042 0.000 2.543 333 S HA 0.428 4.898 4.470 0.000 0.000 0.273 333 S C -1.092 173.462 174.600 -0.077 0.000 1.152 333 S CA -0.682 57.479 58.200 -0.065 0.000 0.910 333 S CB 0.464 63.601 63.200 -0.104 0.000 1.105 333 S HN 0.341 nan 8.310 nan 0.000 0.465 334 I N 3.285 123.813 120.570 -0.069 0.000 2.696 334 I HA 0.292 4.462 4.170 0.000 0.000 0.284 334 I C 0.264 176.327 176.117 -0.092 0.000 1.129 334 I CA 0.024 61.284 61.300 -0.067 0.000 1.410 334 I CB 0.545 38.514 38.000 -0.052 0.000 1.399 334 I HN 0.478 nan 8.210 nan 0.000 0.579 335 E N 4.843 124.993 120.200 -0.084 0.000 2.199 335 E HA 0.256 4.606 4.350 0.000 0.000 0.265 335 E C -0.804 175.752 176.600 -0.073 0.000 0.882 335 E CA -0.696 55.647 56.400 -0.096 0.000 0.759 335 E CB 2.198 31.839 29.700 -0.099 0.000 1.148 335 E HN 0.420 nan 8.360 nan 0.000 0.412 336 V N 1.862 121.732 119.914 -0.073 0.000 2.843 336 V HA -0.050 4.070 4.120 0.000 0.000 0.305 336 V C -1.366 174.701 176.094 -0.047 0.000 1.120 336 V CA -0.793 61.474 62.300 -0.055 0.000 1.254 336 V CB -0.238 31.553 31.823 -0.052 0.000 0.901 336 V HN 0.578 nan 8.190 nan 0.000 0.503 337 P HA -0.129 nan 4.420 nan 0.000 0.218 337 P C 0.752 178.033 177.300 -0.031 0.000 1.132 337 P CA 2.490 65.571 63.100 -0.031 0.000 0.968 337 P CB -0.168 31.517 31.700 -0.025 0.000 0.783 338 G N -2.700 106.083 108.800 -0.029 0.000 3.703 338 G HA2 0.441 4.401 3.960 0.000 0.000 0.311 338 G HA3 0.441 4.401 3.960 0.000 0.000 0.311 338 G C 0.087 174.969 174.900 -0.028 0.000 1.430 338 G CA 0.247 45.330 45.100 -0.029 0.000 0.785 338 G HN 0.334 nan 8.290 nan 0.000 0.491 339 A N 0.594 123.393 122.820 -0.035 0.000 2.233 339 A HA 0.442 4.762 4.320 0.000 0.000 0.230 339 A C 2.177 179.742 177.584 -0.031 0.000 1.347 339 A CA 1.264 53.281 52.037 -0.032 0.000 1.087 339 A CB -0.456 18.518 19.000 -0.043 0.000 0.871 339 A HN 0.832 nan 8.150 nan 0.000 0.519 340 R N 0.082 120.564 120.500 -0.029 0.000 2.057 340 R HA 0.269 4.609 4.340 0.000 0.000 0.224 340 R C 1.872 178.156 176.300 -0.026 0.000 1.136 340 R CA 1.409 57.489 56.100 -0.032 0.000 0.968 340 R CB -0.726 29.557 30.300 -0.029 0.000 0.863 340 R HN 0.691 nan 8.270 nan 0.000 0.433 341 I N -0.315 120.245 120.570 -0.016 0.000 3.708 341 I HA 0.253 4.423 4.170 0.000 0.000 0.302 341 I C 0.694 176.812 176.117 0.002 0.000 1.255 341 I CA 0.350 61.646 61.300 -0.006 0.000 1.362 341 I CB 0.567 38.563 38.000 -0.006 0.000 1.100 341 I HN 0.216 nan 8.210 nan 0.000 0.434 342 L N 1.308 122.529 121.223 -0.002 0.000 2.791 342 L HA 0.338 4.678 4.340 0.000 0.000 0.239 342 L C -0.034 176.840 176.870 0.008 0.000 1.203 342 L CA 0.128 54.969 54.840 0.002 0.000 1.002 342 L CB -0.059 41.997 42.059 -0.005 0.000 1.295 342 L HN 0.282 nan 8.230 nan 0.000 0.504 343 Q N -0.786 119.024 119.800 0.016 0.000 2.503 343 Q HA 0.181 4.521 4.340 0.000 0.000 0.268 343 Q C -1.200 174.834 176.000 0.058 0.000 0.982 343 Q CA -0.775 55.048 55.803 0.033 0.000 0.907 343 Q CB 1.887 30.629 28.738 0.006 0.000 1.467 343 Q HN 0.198 nan 8.270 nan 0.000 0.394 344 H N 2.045 121.111 119.070 -0.006 0.000 2.815 344 H HA 0.162 4.718 4.556 0.000 0.000 0.350 344 H C -0.653 174.674 175.328 -0.002 0.000 1.080 344 H CA 0.810 56.857 56.048 -0.002 0.000 1.433 344 H CB 0.915 30.678 29.762 0.002 0.000 1.432 344 H HN 0.391 nan 8.280 nan 0.000 0.592 345 K N 4.306 124.416 120.400 -0.483 0.000 2.805 345 K HA 0.094 4.414 4.320 0.000 0.000 0.227 345 K C -0.537 175.875 176.600 -0.313 0.000 1.207 345 K CA -0.525 55.589 56.287 -0.288 0.000 1.153 345 K CB -0.083 32.299 32.500 -0.196 0.000 1.688 345 K HN 0.641 nan 8.250 nan 0.000 0.467 346 D N 1.946 122.239 120.400 -0.179 0.000 2.384 346 D HA 0.001 4.641 4.640 0.000 0.000 0.244 346 D C -0.499 175.801 176.300 -0.001 0.000 1.251 346 D CA 0.288 54.286 54.000 -0.003 0.000 0.961 346 D CB 1.023 41.947 40.800 0.207 0.000 1.116 346 D HN 0.589 nan 8.370 nan 0.000 0.484 347 E N 0.143 120.354 120.200 0.018 0.000 2.278 347 E HA 0.454 4.804 4.350 0.000 0.000 0.272 347 E C -1.582 175.022 176.600 0.005 0.000 0.890 347 E CA -0.829 55.574 56.400 0.006 0.000 0.770 347 E CB 1.369 31.069 29.700 0.001 0.000 1.212 347 E HN 0.185 nan 8.360 nan 0.000 0.415 348 L N 3.926 125.136 121.223 -0.021 0.000 2.337 348 L HA 0.441 4.782 4.340 0.000 0.000 0.269 348 L C -1.102 175.743 176.870 -0.042 0.000 1.018 348 L CA -0.259 54.555 54.840 -0.043 0.000 0.876 348 L CB 0.749 42.744 42.059 -0.106 0.000 1.236 348 L HN 0.780 nan 8.230 nan 0.000 0.436 349 N N 4.049 122.757 118.700 0.013 0.000 2.678 349 N HA 0.347 5.087 4.740 0.000 0.000 0.231 349 N C -0.213 175.349 175.510 0.087 0.000 1.038 349 N CA -0.336 52.740 53.050 0.044 0.000 0.932 349 N CB 1.027 39.554 38.487 0.066 0.000 1.176 349 N HN 0.709 nan 8.380 nan 0.000 0.511 350 A N 3.378 126.210 122.820 0.021 0.000 3.037 350 A HA 0.035 4.355 4.320 0.000 0.000 0.272 350 A C 0.464 178.233 177.584 0.310 0.000 1.723 350 A CA -0.412 51.651 52.037 0.042 0.000 1.413 350 A CB -0.329 18.537 19.000 -0.223 0.000 1.112 350 A HN 0.809 nan 8.150 nan 0.000 0.606 351 D N 0.704 121.301 120.400 0.328 0.000 2.501 351 D HA 0.050 4.690 4.640 0.000 0.000 0.226 351 D C 0.052 176.242 176.300 -0.184 0.000 1.198 351 D CA -0.064 54.113 54.000 0.296 0.000 0.830 351 D CB -0.182 40.734 40.800 0.195 0.000 1.014 351 D HN 0.629 nan 8.370 nan 0.000 0.496 352 H N -2.905 115.992 119.070 -0.288 0.000 3.037 352 H HA 0.471 5.027 4.556 0.000 0.000 0.355 352 H C -3.274 172.091 175.328 0.061 0.000 1.263 352 H CA -2.038 53.682 56.048 -0.547 0.000 1.129 352 H CB 0.006 29.626 29.762 -0.236 0.000 1.861 352 H HN -0.327 nan 8.280 nan 0.000 0.546 353 P HA -0.096 nan 4.420 nan 0.000 0.264 353 P C -0.798 176.624 177.300 0.204 0.000 1.156 353 P CA 1.042 64.272 63.100 0.217 0.000 0.756 353 P CB -0.110 31.663 31.700 0.123 0.000 0.764 354 F N 0.905 121.009 119.950 0.257 0.000 2.654 354 F HA 0.658 5.185 4.527 0.000 0.000 0.308 354 F C -1.326 174.629 175.800 0.258 0.000 1.108 354 F CA -1.514 56.596 58.000 0.183 0.000 0.957 354 F CB 0.700 39.779 39.000 0.132 0.000 1.309 354 F HN 0.031 nan 8.300 nan 0.000 0.446 355 I N 2.740 123.586 120.570 0.460 0.000 2.577 355 I HA 0.531 4.701 4.170 0.000 0.000 0.305 355 I C -1.076 175.311 176.117 0.450 0.000 0.986 355 I CA -1.067 60.422 61.300 0.315 0.000 1.189 355 I CB 1.863 39.990 38.000 0.211 0.000 1.355 355 I HN 0.799 nan 8.210 nan 0.000 0.476 356 Y N 4.670 125.176 120.300 0.343 0.000 2.609 356 Y HA 0.788 5.338 4.550 0.000 0.000 0.336 356 Y C -1.298 174.669 175.900 0.111 0.000 1.129 356 Y CA -1.736 56.536 58.100 0.287 0.000 1.040 356 Y CB 0.959 39.696 38.460 0.460 0.000 1.310 356 Y HN 0.441 nan 8.280 nan 0.000 0.460 357 I N 0.530 121.275 120.570 0.292 0.000 2.686 357 I HA 0.662 4.832 4.170 0.000 0.000 0.295 357 I C -1.623 174.710 176.117 0.360 0.000 1.114 357 I CA -1.253 60.084 61.300 0.062 0.000 1.038 357 I CB 2.599 40.350 38.000 -0.414 0.000 1.238 357 I HN 0.694 nan 8.210 nan 0.000 0.420 358 I N 5.069 125.865 120.570 0.377 0.000 2.330 358 I HA 0.433 4.603 4.170 0.000 0.000 0.286 358 I C 0.078 176.361 176.117 0.277 0.000 1.025 358 I CA -0.359 61.200 61.300 0.431 0.000 1.197 358 I CB 1.174 39.493 38.000 0.532 0.000 1.358 358 I HN 0.629 nan 8.210 nan 0.000 0.467 359 R N 3.970 124.665 120.500 0.325 0.000 2.457 359 R HA 0.249 4.590 4.340 0.000 0.000 0.284 359 R C 0.124 176.589 176.300 0.275 0.000 1.024 359 R CA -0.566 55.674 56.100 0.234 0.000 1.025 359 R CB 0.946 31.368 30.300 0.203 0.000 1.063 359 R HN 0.531 nan 8.270 nan 0.000 0.493 360 H N 4.608 123.735 119.070 0.094 0.000 2.788 360 H HA 0.060 4.616 4.556 0.000 0.000 0.254 360 H C 0.110 175.507 175.328 0.115 0.000 1.541 360 H CA -0.524 55.582 56.048 0.096 0.000 1.295 360 H CB 0.377 30.161 29.762 0.037 0.000 1.592 360 H HN 0.647 nan 8.280 nan 0.000 0.545 361 N N 3.322 122.070 118.700 0.080 0.000 2.139 361 N HA -0.302 4.438 4.740 0.000 0.000 0.199 361 N C 1.795 177.221 175.510 -0.139 0.000 1.003 361 N CA 1.571 54.633 53.050 0.020 0.000 0.892 361 N CB -0.081 38.472 38.487 0.110 0.000 1.039 361 N HN 0.631 nan 8.380 nan 0.000 0.461 362 K N 0.423 120.615 120.400 -0.345 0.000 2.063 362 K HA -0.113 4.207 4.320 0.000 0.000 0.208 362 K C 1.616 178.052 176.600 -0.274 0.000 1.048 362 K CA 1.852 57.953 56.287 -0.310 0.000 0.928 362 K CB -0.032 32.271 32.500 -0.329 0.000 0.713 362 K HN 0.403 nan 8.250 nan 0.000 0.442 363 T N -3.057 111.265 114.554 -0.386 0.000 3.044 363 T HA 0.269 4.619 4.350 0.000 0.000 0.260 363 T C 0.502 175.159 174.700 -0.072 0.000 1.019 363 T CA -0.505 61.510 62.100 -0.142 0.000 0.921 363 T CB 0.349 69.206 68.868 -0.019 0.000 1.053 363 T HN 0.222 nan 8.240 nan 0.000 0.533 364 R N 0.499 120.952 120.500 -0.079 0.000 3.994 364 R HA -0.118 4.222 4.340 0.000 0.000 0.403 364 R C -0.580 175.720 176.300 -0.001 0.000 1.126 364 R CA 0.605 56.686 56.100 -0.032 0.000 1.143 364 R CB -2.183 28.090 30.300 -0.044 0.000 1.695 364 R HN 0.524 nan 8.270 nan 0.000 0.555 365 N N 0.951 119.682 118.700 0.052 0.000 2.482 365 N HA 0.161 4.901 4.740 0.000 0.000 0.260 365 N C 0.440 175.991 175.510 0.069 0.000 1.236 365 N CA 0.196 53.292 53.050 0.076 0.000 0.938 365 N CB 0.515 39.075 38.487 0.122 0.000 1.128 365 N HN 0.131 nan 8.380 nan 0.000 0.448 366 I N 3.311 123.903 120.570 0.037 0.000 2.312 366 I HA 0.077 4.247 4.170 0.000 0.000 0.291 366 I C 1.304 177.399 176.117 -0.037 0.000 1.031 366 I CA -0.418 60.879 61.300 -0.005 0.000 1.293 366 I CB 0.822 38.800 38.000 -0.037 0.000 1.403 366 I HN 0.383 nan 8.210 nan 0.000 0.484 367 I N 5.424 125.929 120.570 -0.109 0.000 2.512 367 I HA 0.101 4.271 4.170 0.000 0.000 0.247 367 I C 0.533 176.312 176.117 -0.564 0.000 1.094 367 I CA 1.124 62.195 61.300 -0.381 0.000 1.427 367 I CB -0.445 37.227 38.000 -0.546 0.000 1.149 367 I HN 0.253 nan 8.210 nan 0.000 0.438 368 F N 0.046 120.019 119.950 0.039 0.000 2.522 368 F HA 0.567 5.094 4.527 0.000 0.000 0.324 368 F C -0.469 175.406 175.800 0.125 0.000 1.077 368 F CA -0.973 57.090 58.000 0.105 0.000 0.944 368 F CB 1.923 41.044 39.000 0.201 0.000 1.175 368 F HN -0.254 nan 8.300 nan 0.000 0.468 369 F N 0.997 120.957 119.950 0.017 0.000 2.588 369 F HA 0.769 5.296 4.527 0.000 0.000 0.314 369 F C -0.474 175.244 175.800 -0.137 0.000 1.134 369 F CA -1.208 56.674 58.000 -0.197 0.000 0.961 369 F CB 1.680 40.349 39.000 -0.551 0.000 1.239 369 F HN 0.586 nan 8.300 nan 0.000 0.448 370 G N 4.225 113.130 108.800 0.174 0.000 2.548 370 G HA2 0.492 4.452 3.960 0.000 0.000 0.301 370 G HA3 0.492 4.452 3.960 0.000 0.000 0.301 370 G C -2.321 172.412 174.900 -0.278 0.000 1.349 370 G CA -0.915 44.144 45.100 -0.067 0.000 0.792 370 G HN 0.625 nan 8.290 nan 0.000 0.481 371 K N -0.602 119.786 120.400 -0.019 0.000 2.422 371 K HA 0.605 4.925 4.320 0.000 0.000 0.251 371 K C -1.979 174.623 176.600 0.004 0.000 0.933 371 K CA -0.843 55.476 56.287 0.053 0.000 0.798 371 K CB 2.311 34.941 32.500 0.217 0.000 1.238 371 K HN 0.318 nan 8.250 nan 0.000 0.428 372 F N 3.597 123.326 119.950 -0.367 0.000 2.363 372 F HA 0.285 4.812 4.527 0.000 0.000 0.366 372 F C 0.337 175.940 175.800 -0.328 0.000 1.083 372 F CA -0.223 57.451 58.000 -0.542 0.000 1.176 372 F CB 1.024 39.300 39.000 -1.206 0.000 1.432 372 F HN 0.561 nan 8.300 nan 0.000 0.482 373 S N 1.310 116.784 115.700 -0.376 0.000 2.461 373 S HA 0.065 4.535 4.470 0.000 0.000 0.228 373 S C 0.371 174.866 174.600 -0.174 0.000 1.005 373 S CA 0.811 58.905 58.200 -0.176 0.000 0.942 373 S CB -0.204 62.925 63.200 -0.119 0.000 0.776 373 S HN 0.751 nan 8.310 nan 0.000 0.514 374 S N -0.807 114.480 115.700 -0.688 0.000 2.701 374 S HA 0.351 4.821 4.470 0.000 0.000 0.267 374 S C -3.512 170.536 174.600 -0.920 0.000 1.034 374 S CA -1.332 56.515 58.200 -0.588 0.000 0.867 374 S CB 0.279 63.411 63.200 -0.112 0.000 1.123 374 S HN -0.051 nan 8.310 nan 0.000 0.470 375 P HA 0.000 nan 4.420 nan 0.000 0.216 375 P CA 0.000 62.965 63.100 -0.226 0.000 0.800 375 P CB 0.000 31.681 31.700 -0.031 0.000 0.726