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 1uxg_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAP RKPGMSREDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVEDVQAML MGGHGDEMVP LPRFSTISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 K N 1.844 122.250 120.400 0.010 0.000 2.336 3 K HA 0.124 4.444 4.320 -0.000 0.000 0.262 3 K C -0.341 176.264 176.600 0.009 0.000 0.992 3 K CA 0.149 56.442 56.287 0.010 0.000 0.927 3 K CB 0.605 33.110 32.500 0.008 0.000 0.956 3 K HN 0.444 nan 8.250 nan 0.000 0.495 4 K N 2.284 122.691 120.400 0.013 0.000 2.426 4 K HA 0.397 4.717 4.320 -0.000 0.000 0.254 4 K C -1.019 175.590 176.600 0.015 0.000 0.936 4 K CA -0.450 55.845 56.287 0.013 0.000 0.801 4 K CB 0.806 33.317 32.500 0.019 0.000 1.139 4 K HN 0.451 nan 8.250 nan 0.000 0.424 5 I N 2.616 123.191 120.570 0.009 0.000 2.436 5 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 5 I C -0.576 175.546 176.117 0.008 0.000 1.010 5 I CA -0.710 60.596 61.300 0.010 0.000 1.098 5 I CB 2.195 40.197 38.000 0.004 0.000 1.266 5 I HN 0.473 nan 8.210 nan 0.000 0.434 6 S N 6.798 122.506 115.700 0.014 0.000 2.437 6 S HA 0.614 5.084 4.470 -0.000 0.000 0.305 6 S C -0.290 174.313 174.600 0.006 0.000 1.109 6 S CA -0.479 57.727 58.200 0.010 0.000 1.099 6 S CB 1.056 64.270 63.200 0.024 0.000 1.004 6 S HN 0.352 nan 8.310 nan 0.000 0.475 7 I N 4.223 124.790 120.570 -0.006 0.000 2.355 7 I HA 0.333 4.502 4.170 -0.000 0.000 0.288 7 I C -0.707 175.399 176.117 -0.019 0.000 0.999 7 I CA -0.609 60.687 61.300 -0.006 0.000 1.163 7 I CB 1.016 39.014 38.000 -0.003 0.000 1.316 7 I HN 0.383 nan 8.210 nan 0.000 0.454 8 I N 5.747 126.315 120.570 -0.004 0.000 2.291 8 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 8 I C 0.748 176.862 176.117 -0.005 0.000 1.050 8 I CA -0.283 61.014 61.300 -0.004 0.000 1.245 8 I CB 0.145 38.183 38.000 0.064 0.000 1.405 8 I HN 0.848 nan 8.210 nan 0.000 0.478 9 G N 4.891 113.674 108.800 -0.028 0.000 3.017 9 G HA2 0.098 4.058 3.960 -0.000 0.000 0.680 9 G HA3 0.098 4.058 3.960 -0.000 0.000 0.680 9 G C 0.023 174.902 174.900 -0.034 0.000 1.179 9 G CA -0.358 44.729 45.100 -0.022 0.000 1.142 9 G HN 0.936 nan 8.290 nan 0.000 0.489 10 A N 1.425 124.212 122.820 -0.055 0.000 2.929 10 A HA 0.728 5.048 4.320 -0.000 0.000 0.279 10 A C 1.496 179.015 177.584 -0.109 0.000 1.418 10 A CA 1.209 53.203 52.037 -0.071 0.000 1.035 10 A CB -0.288 18.666 19.000 -0.076 0.000 1.047 10 A HN 1.891 nan 8.150 nan 0.000 0.609 11 G N -0.915 107.828 108.800 -0.096 0.000 2.630 11 G HA2 0.411 4.371 3.960 -0.000 0.000 0.223 11 G HA3 0.411 4.371 3.960 -0.000 0.000 0.223 11 G C 0.628 175.399 174.900 -0.213 0.000 1.434 11 G CA -0.412 44.593 45.100 -0.158 0.000 1.057 11 G HN 0.183 nan 8.290 nan 0.000 0.570 12 F N -0.548 119.277 119.950 -0.207 0.000 2.043 12 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 12 F C 2.983 178.666 175.800 -0.195 0.000 1.121 12 F CA 1.630 59.403 58.000 -0.378 0.000 1.199 12 F CB -0.662 37.989 39.000 -0.581 0.000 0.968 12 F HN 0.006 nan 8.300 nan 0.000 0.478 13 V N -0.303 119.695 119.914 0.141 0.000 2.307 13 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 13 V C 2.661 178.810 176.094 0.092 0.000 1.045 13 V CA 1.881 64.267 62.300 0.143 0.000 1.024 13 V CB -1.597 30.299 31.823 0.123 0.000 0.651 13 V HN 0.485 nan 8.190 nan 0.000 0.449 14 G N 0.675 109.502 108.800 0.044 0.000 2.459 14 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 14 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 14 G C 1.917 176.829 174.900 0.020 0.000 1.183 14 G CA 1.687 46.802 45.100 0.024 0.000 0.776 14 G HN 0.639 nan 8.290 nan 0.000 0.552 15 S N -0.014 115.676 115.700 -0.018 0.000 2.382 15 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 15 S C 2.237 176.861 174.600 0.040 0.000 1.027 15 S CA 2.139 60.326 58.200 -0.021 0.000 0.991 15 S CB -0.887 62.255 63.200 -0.095 0.000 0.823 15 S HN 0.278 nan 8.310 nan 0.000 0.469 16 T N 1.883 116.477 114.554 0.067 0.000 2.867 16 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 16 T C 1.887 176.703 174.700 0.192 0.000 1.057 16 T CA 1.722 63.895 62.100 0.122 0.000 1.136 16 T CB -0.819 68.159 68.868 0.183 0.000 0.874 16 T HN 0.576 nan 8.240 nan 0.000 0.466 17 T N 1.989 116.665 114.554 0.203 0.000 2.777 17 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 17 T C 2.458 177.262 174.700 0.173 0.000 1.040 17 T CA 1.028 63.267 62.100 0.233 0.000 1.141 17 T CB -0.495 68.453 68.868 0.133 0.000 0.868 17 T HN 0.432 nan 8.240 nan 0.000 0.444 18 A N 1.043 123.925 122.820 0.103 0.000 1.908 18 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 18 A C 2.009 179.635 177.584 0.070 0.000 1.181 18 A CA 2.180 54.250 52.037 0.056 0.000 0.627 18 A CB -1.064 17.950 19.000 0.023 0.000 0.818 18 A HN 0.777 nan 8.150 nan 0.000 0.445 19 H N -2.558 116.483 119.070 -0.047 0.000 2.293 19 H HA -0.231 4.325 4.556 -0.000 0.000 0.300 19 H C 2.072 177.325 175.328 -0.126 0.000 1.082 19 H CA 1.691 57.661 56.048 -0.130 0.000 1.308 19 H CB -0.190 29.456 29.762 -0.193 0.000 1.375 19 H HN 0.692 nan 8.280 nan 0.000 0.495 20 W N 0.187 121.510 121.300 0.039 0.000 2.358 20 W HA -0.173 4.487 4.660 -0.000 0.000 0.303 20 W C 2.312 178.793 176.519 -0.063 0.000 1.208 20 W CA -0.108 57.205 57.345 -0.052 0.000 1.274 20 W CB -0.167 29.256 29.460 -0.061 0.000 1.138 20 W HN 0.249 nan 8.180 nan 0.000 0.515 21 L N 0.415 121.741 121.223 0.172 0.000 2.017 21 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 21 L C 2.519 179.326 176.870 -0.105 0.000 1.073 21 L CA 2.194 57.054 54.840 0.034 0.000 0.745 21 L CB -1.818 40.254 42.059 0.022 0.000 0.894 21 L HN 0.016 nan 8.230 nan 0.000 0.432 22 A N -0.704 121.984 122.820 -0.219 0.000 1.908 22 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 22 A C 2.441 179.471 177.584 -0.923 0.000 1.181 22 A CA 1.881 53.561 52.037 -0.595 0.000 0.627 22 A CB -0.928 17.647 19.000 -0.709 0.000 0.818 22 A HN 0.410 nan 8.150 nan 0.000 0.445 23 A N -0.489 121.978 122.820 -0.589 0.000 2.076 23 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 23 A C 1.980 179.492 177.584 -0.119 0.000 1.160 23 A CA 1.789 53.631 52.037 -0.326 0.000 0.653 23 A CB -0.357 18.645 19.000 0.003 0.000 0.801 23 A HN 0.583 nan 8.150 nan 0.000 0.455 24 K N -1.113 119.231 120.400 -0.093 0.000 2.393 24 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 24 K C 0.150 176.732 176.600 -0.029 0.000 1.026 24 K CA 0.381 56.655 56.287 -0.021 0.000 1.064 24 K CB 0.246 32.748 32.500 0.003 0.000 0.833 24 K HN 0.556 nan 8.250 nan 0.000 0.521 25 E N 1.046 121.196 120.200 -0.082 0.000 2.252 25 E HA -0.218 4.132 4.350 -0.000 0.000 0.218 25 E C 0.099 176.692 176.600 -0.012 0.000 1.253 25 E CA -0.154 56.231 56.400 -0.026 0.000 0.705 25 E CB -1.111 28.621 29.700 0.053 0.000 1.172 25 E HN 0.351 nan 8.360 nan 0.000 0.369 26 L N -0.699 120.507 121.223 -0.028 0.000 2.375 26 L HA 0.284 4.624 4.340 -0.000 0.000 0.215 26 L C 1.307 178.171 176.870 -0.009 0.000 1.108 26 L CA 0.792 55.624 54.840 -0.013 0.000 0.830 26 L CB 0.421 42.471 42.059 -0.014 0.000 0.959 26 L HN 0.440 nan 8.230 nan 0.000 0.457 27 G N -1.420 107.370 108.800 -0.017 0.000 2.320 27 G HA2 0.064 4.024 3.960 -0.000 0.000 0.297 27 G HA3 0.064 4.024 3.960 -0.000 0.000 0.297 27 G C -1.963 172.925 174.900 -0.021 0.000 1.344 27 G CA -0.875 44.219 45.100 -0.010 0.000 0.851 27 G HN -0.201 nan 8.290 nan 0.000 0.567 28 D N 0.042 120.433 120.400 -0.014 0.000 2.382 28 D HA 0.453 5.093 4.640 -0.000 0.000 0.245 28 D C 0.254 176.541 176.300 -0.022 0.000 1.120 28 D CA 0.525 54.511 54.000 -0.024 0.000 0.890 28 D CB 1.621 42.416 40.800 -0.009 0.000 1.201 28 D HN 0.357 nan 8.370 nan 0.000 0.433 29 I N 1.146 121.695 120.570 -0.034 0.000 2.404 29 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 29 I C -0.332 175.776 176.117 -0.015 0.000 0.992 29 I CA -0.967 60.318 61.300 -0.024 0.000 1.149 29 I CB 2.017 39.997 38.000 -0.034 0.000 1.315 29 I HN -0.101 nan 8.210 nan 0.000 0.446 30 V N 7.376 127.284 119.914 -0.010 0.000 2.350 30 V HA 0.357 4.477 4.120 -0.000 0.000 0.285 30 V C -0.095 175.984 176.094 -0.025 0.000 1.014 30 V CA -0.468 61.824 62.300 -0.013 0.000 0.831 30 V CB 1.630 33.447 31.823 -0.010 0.000 1.000 30 V HN 0.490 nan 8.190 nan 0.000 0.433 31 L N 6.053 127.259 121.223 -0.030 0.000 2.255 31 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 31 L C -0.379 176.448 176.870 -0.071 0.000 1.046 31 L CA -0.139 54.675 54.840 -0.043 0.000 0.816 31 L CB 1.325 43.364 42.059 -0.034 0.000 1.197 31 L HN 0.523 nan 8.230 nan 0.000 0.427 32 L N 4.162 125.325 121.223 -0.100 0.000 2.334 32 L HA 0.631 4.971 4.340 -0.000 0.000 0.276 32 L C -1.041 175.741 176.870 -0.148 0.000 1.014 32 L CA -0.188 54.552 54.840 -0.166 0.000 0.815 32 L CB 1.752 43.639 42.059 -0.287 0.000 1.268 32 L HN 0.561 nan 8.230 nan 0.000 0.428 33 D N 2.625 122.935 120.400 -0.149 0.000 2.599 33 D HA 0.185 4.824 4.640 -0.000 0.000 0.252 33 D C 0.031 176.273 176.300 -0.096 0.000 1.232 33 D CA -0.475 53.463 54.000 -0.103 0.000 0.819 33 D CB 2.551 43.304 40.800 -0.078 0.000 1.401 33 D HN 0.654 nan 8.370 nan 0.000 0.429 34 I N 1.092 121.630 120.570 -0.053 0.000 3.427 34 I HA 0.067 4.237 4.170 -0.000 0.000 0.288 34 I C -0.030 176.072 176.117 -0.026 0.000 1.249 34 I CA 0.387 61.671 61.300 -0.026 0.000 1.421 34 I CB 0.583 38.588 38.000 0.009 0.000 1.086 34 I HN 0.066 nan 8.210 nan 0.000 0.448 35 V N 3.064 122.957 119.914 -0.034 0.000 2.461 35 V HA 0.108 4.228 4.120 -0.000 0.000 0.275 35 V C 0.119 176.190 176.094 -0.038 0.000 1.047 35 V CA -0.550 61.731 62.300 -0.032 0.000 0.955 35 V CB 0.896 32.697 31.823 -0.036 0.000 0.988 35 V HN 0.207 nan 8.190 nan 0.000 0.471 36 E N 3.220 123.402 120.200 -0.030 0.000 2.392 36 E HA 0.368 4.718 4.350 -0.000 0.000 0.264 36 E C 1.306 177.886 176.600 -0.033 0.000 1.024 36 E CA 0.720 57.102 56.400 -0.031 0.000 0.903 36 E CB 0.707 30.394 29.700 -0.022 0.000 0.963 36 E HN 0.961 nan 8.360 nan 0.000 0.432 37 G N 1.616 110.395 108.800 -0.034 0.000 2.550 37 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.233 37 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.233 37 G C 1.171 176.046 174.900 -0.042 0.000 1.170 37 G CA 0.322 45.402 45.100 -0.034 0.000 0.693 37 G HN 0.419 nan 8.290 nan 0.000 0.512 38 V N 3.630 123.514 119.914 -0.050 0.000 2.231 38 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 38 V C 1.053 177.109 176.094 -0.063 0.000 1.054 38 V CA 3.188 65.450 62.300 -0.063 0.000 1.015 38 V CB -1.448 30.330 31.823 -0.075 0.000 0.638 38 V HN 0.576 nan 8.190 nan 0.000 0.444 39 P HA -0.180 nan 4.420 nan 0.000 0.216 39 P C 1.479 178.757 177.300 -0.038 0.000 1.153 39 P CA 1.488 64.555 63.100 -0.056 0.000 0.848 39 P CB -0.026 31.636 31.700 -0.064 0.000 0.787 40 Q N 0.098 119.878 119.800 -0.033 0.000 2.096 40 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 40 Q C 2.579 178.570 176.000 -0.015 0.000 0.982 40 Q CA 2.195 57.987 55.803 -0.019 0.000 0.850 40 Q CB -1.488 27.237 28.738 -0.022 0.000 0.901 40 Q HN 0.318 nan 8.270 nan 0.000 0.422 41 G N 0.641 109.425 108.800 -0.027 0.000 2.404 41 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 41 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 41 G C 1.185 176.071 174.900 -0.024 0.000 1.174 41 G CA 0.635 45.719 45.100 -0.027 0.000 0.780 41 G HN 0.231 nan 8.290 nan 0.000 0.537 42 K N 0.631 121.009 120.400 -0.036 0.000 2.097 42 K HA 0.088 4.408 4.320 -0.000 0.000 0.205 42 K C 2.930 179.526 176.600 -0.005 0.000 1.050 42 K CA 0.900 57.166 56.287 -0.036 0.000 0.938 42 K CB -0.184 32.279 32.500 -0.062 0.000 0.718 42 K HN 0.261 nan 8.250 nan 0.000 0.442 43 A N 1.622 124.447 122.820 0.009 0.000 1.877 43 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 43 A C 2.132 179.781 177.584 0.108 0.000 1.186 43 A CA 1.187 53.254 52.037 0.049 0.000 0.620 43 A CB -0.590 18.439 19.000 0.049 0.000 0.822 43 A HN 0.223 nan 8.150 nan 0.000 0.443 44 L N 0.392 121.662 121.223 0.079 0.000 2.017 44 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 44 L C 2.016 178.931 176.870 0.075 0.000 1.073 44 L CA 2.825 57.711 54.840 0.077 0.000 0.745 44 L CB -0.728 41.336 42.059 0.007 0.000 0.894 44 L HN 0.497 nan 8.230 nan 0.000 0.432 45 D N -0.849 119.572 120.400 0.036 0.000 2.104 45 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 45 D C 2.151 178.475 176.300 0.039 0.000 0.994 45 D CA 1.619 55.630 54.000 0.018 0.000 0.830 45 D CB -0.228 40.567 40.800 -0.008 0.000 0.959 45 D HN 0.297 nan 8.370 nan 0.000 0.452 46 L N -0.311 120.941 121.223 0.050 0.000 2.083 46 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 46 L C 2.132 179.104 176.870 0.171 0.000 1.083 46 L CA 1.517 56.394 54.840 0.062 0.000 0.752 46 L CB -1.146 40.931 42.059 0.029 0.000 0.899 46 L HN 0.097 nan 8.230 nan 0.000 0.433 47 Y N 1.175 121.503 120.300 0.047 0.000 2.128 47 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 47 Y C 2.417 178.298 175.900 -0.031 0.000 1.154 47 Y CA 2.089 60.214 58.100 0.042 0.000 1.149 47 Y CB -0.408 38.064 38.460 0.019 0.000 0.976 47 Y HN 0.418 nan 8.280 nan 0.000 0.505 48 E N -0.751 119.557 120.200 0.180 0.000 2.463 48 E HA -0.119 4.231 4.350 -0.000 0.000 0.201 48 E C 1.942 178.540 176.600 -0.003 0.000 1.045 48 E CA 0.541 56.968 56.400 0.045 0.000 0.872 48 E CB -0.170 29.529 29.700 -0.002 0.000 0.797 48 E HN 0.495 nan 8.360 nan 0.000 0.538 49 A N 1.048 123.867 122.820 -0.002 0.000 2.132 49 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 49 A C 2.234 179.663 177.584 -0.259 0.000 1.154 49 A CA 0.704 52.703 52.037 -0.063 0.000 0.753 49 A CB -0.156 18.844 19.000 -0.000 0.000 0.826 49 A HN 0.275 nan 8.150 nan 0.000 0.469 50 S N 0.949 116.385 115.700 -0.439 0.000 2.383 50 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 50 S C -0.468 173.792 174.600 -0.566 0.000 1.030 50 S CA 1.598 59.177 58.200 -1.035 0.000 1.002 50 S CB -1.699 60.986 63.200 -0.859 0.000 0.829 50 S HN 0.417 nan 8.310 nan 0.000 0.467 51 P HA 0.104 nan 4.420 nan 0.000 0.220 51 P C 1.268 178.482 177.300 -0.142 0.000 1.148 51 P CA 0.755 63.757 63.100 -0.163 0.000 0.803 51 P CB -0.124 31.520 31.700 -0.094 0.000 0.782 52 I N -0.741 119.741 120.570 -0.146 0.000 2.235 52 I HA -0.146 4.024 4.170 -0.000 0.000 0.241 52 I C 2.221 178.294 176.117 -0.073 0.000 1.085 52 I CA 1.272 62.520 61.300 -0.086 0.000 1.378 52 I CB -0.475 37.490 38.000 -0.059 0.000 1.076 52 I HN -0.131 nan 8.210 nan 0.000 0.415 53 E N 0.698 120.832 120.200 -0.110 0.000 2.158 53 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 53 E C 1.514 178.113 176.600 -0.002 0.000 0.982 53 E CA 0.995 57.398 56.400 0.005 0.000 0.823 53 E CB -0.127 29.698 29.700 0.208 0.000 0.766 53 E HN 0.537 nan 8.360 nan 0.000 0.468 54 G N 1.527 110.233 108.800 -0.157 0.000 2.164 54 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.212 54 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.212 54 G C -0.152 174.750 174.900 0.004 0.000 1.031 54 G CA 0.168 45.223 45.100 -0.075 0.000 0.730 54 G HN 0.199 nan 8.290 nan 0.000 0.501 55 F N -0.422 119.531 119.950 0.005 0.000 2.495 55 F HA 0.755 5.282 4.527 -0.000 0.000 0.327 55 F C -0.457 175.330 175.800 -0.022 0.000 1.103 55 F CA -2.624 55.373 58.000 -0.005 0.000 0.949 55 F CB 1.552 40.548 39.000 -0.007 0.000 1.142 55 F HN -0.078 nan 8.300 nan 0.000 0.457 56 D N 4.120 124.633 120.400 0.189 0.000 2.479 56 D HA 0.387 5.027 4.640 -0.000 0.000 0.218 56 D C -0.876 175.490 176.300 0.111 0.000 1.131 56 D CA 0.207 54.267 54.000 0.100 0.000 0.916 56 D CB 1.711 42.547 40.800 0.061 0.000 1.022 56 D HN 0.379 nan 8.370 nan 0.000 0.515 57 V N 2.848 122.823 119.914 0.102 0.000 2.686 57 V HA 0.335 4.455 4.120 -0.000 0.000 0.306 57 V C 0.104 176.040 176.094 -0.263 0.000 1.065 57 V CA -0.938 61.357 62.300 -0.009 0.000 0.894 57 V CB 2.580 34.421 31.823 0.029 0.000 1.004 57 V HN 0.259 nan 8.190 nan 0.000 0.424 58 R N 2.927 123.302 120.500 -0.209 0.000 2.196 58 R HA 0.591 4.931 4.340 -0.000 0.000 0.340 58 R C -1.011 175.168 176.300 -0.201 0.000 1.043 58 R CA -0.370 55.569 56.100 -0.268 0.000 0.883 58 R CB 1.359 31.649 30.300 -0.016 0.000 1.078 58 R HN 0.517 nan 8.270 nan 0.000 0.462 59 V N 3.150 122.892 119.914 -0.287 0.000 2.347 59 V HA 0.311 4.431 4.120 -0.000 0.000 0.280 59 V C 0.254 176.399 176.094 0.086 0.000 1.021 59 V CA -0.702 61.557 62.300 -0.068 0.000 0.847 59 V CB 1.360 33.149 31.823 -0.058 0.000 0.990 59 V HN 0.868 nan 8.190 nan 0.000 0.444 60 T N 1.497 116.085 114.554 0.055 0.000 2.824 60 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 60 T C 0.079 174.793 174.700 0.022 0.000 0.993 60 T CA -0.440 61.700 62.100 0.066 0.000 0.967 60 T CB 1.759 70.662 68.868 0.058 0.000 0.960 60 T HN 0.829 nan 8.240 nan 0.000 0.441 61 G N 0.627 109.436 108.800 0.016 0.000 2.412 61 G HA2 0.636 4.596 3.960 -0.000 0.000 0.318 61 G HA3 0.636 4.596 3.960 -0.000 0.000 0.318 61 G C -0.676 174.207 174.900 -0.029 0.000 1.146 61 G CA -0.610 44.481 45.100 -0.015 0.000 0.882 61 G HN 1.017 nan 8.290 nan 0.000 0.501 62 T N -1.184 113.336 114.554 -0.057 0.000 2.749 62 T HA 0.353 4.703 4.350 -0.000 0.000 0.310 62 T C -0.291 174.346 174.700 -0.105 0.000 1.496 62 T CA -0.700 61.359 62.100 -0.069 0.000 1.006 62 T CB 1.159 69.986 68.868 -0.069 0.000 1.457 62 T HN 0.422 nan 8.240 nan 0.000 0.497 63 N N 1.078 119.719 118.700 -0.098 0.000 2.170 63 N HA 0.255 4.995 4.740 -0.000 0.000 0.222 63 N C -0.557 174.878 175.510 -0.125 0.000 1.218 63 N CA -0.373 52.609 53.050 -0.114 0.000 0.889 63 N CB 0.527 38.977 38.487 -0.062 0.000 1.083 63 N HN 0.349 nan 8.380 nan 0.000 0.520 64 N N 0.320 118.948 118.700 -0.119 0.000 2.417 64 N HA 0.110 4.850 4.740 -0.000 0.000 0.274 64 N C -0.088 175.370 175.510 -0.087 0.000 0.987 64 N CA -0.261 52.752 53.050 -0.061 0.000 0.912 64 N CB 0.825 39.305 38.487 -0.010 0.000 1.177 64 N HN 0.032 nan 8.380 nan 0.000 0.490 65 Y N 2.213 122.514 120.300 0.002 0.000 2.333 65 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 65 Y C 2.246 178.150 175.900 0.007 0.000 1.144 65 Y CA 1.505 59.607 58.100 0.003 0.000 1.228 65 Y CB -0.061 38.400 38.460 0.001 0.000 0.985 65 Y HN 0.752 nan 8.280 nan 0.000 0.542 66 A N -0.110 122.792 122.820 0.138 0.000 2.024 66 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 66 A C 1.815 179.434 177.584 0.058 0.000 1.164 66 A CA 1.955 54.045 52.037 0.087 0.000 0.643 66 A CB -0.524 18.512 19.000 0.061 0.000 0.806 66 A HN 0.365 nan 8.150 nan 0.000 0.451 67 D N -0.552 119.868 120.400 0.034 0.000 2.348 67 D HA -0.072 4.567 4.640 -0.000 0.000 0.216 67 D C 1.774 178.087 176.300 0.022 0.000 0.970 67 D CA 1.604 55.615 54.000 0.017 0.000 0.889 67 D CB -0.199 40.597 40.800 -0.006 0.000 0.912 67 D HN 0.672 nan 8.370 nan 0.000 0.524 68 T N -2.144 112.436 114.554 0.042 0.000 3.107 68 T HA 0.350 4.700 4.350 -0.000 0.000 0.249 68 T C 0.981 175.721 174.700 0.067 0.000 1.096 68 T CA -0.232 61.900 62.100 0.053 0.000 1.012 68 T CB 0.173 69.090 68.868 0.083 0.000 0.977 68 T HN 0.044 nan 8.240 nan 0.000 0.527 69 A N 2.413 125.273 122.820 0.067 0.000 2.587 69 A HA 0.263 4.583 4.320 -0.000 0.000 0.235 69 A C 0.876 178.490 177.584 0.051 0.000 1.044 69 A CA -0.031 52.043 52.037 0.062 0.000 0.754 69 A CB -0.567 18.464 19.000 0.052 0.000 0.968 69 A HN 0.586 nan 8.150 nan 0.000 0.509 70 N N 0.435 119.167 118.700 0.054 0.000 2.740 70 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 70 N C -0.325 175.211 175.510 0.044 0.000 1.062 70 N CA 1.249 54.326 53.050 0.044 0.000 0.704 70 N CB -1.544 36.962 38.487 0.032 0.000 0.968 70 N HN 0.638 nan 8.380 nan 0.000 0.547 71 S N 0.060 115.794 115.700 0.055 0.000 2.601 71 S HA 0.181 4.651 4.470 -0.000 0.000 0.271 71 S C 1.214 175.845 174.600 0.052 0.000 1.305 71 S CA -0.720 57.509 58.200 0.049 0.000 1.022 71 S CB 1.509 64.740 63.200 0.051 0.000 0.940 71 S HN 0.112 nan 8.310 nan 0.000 0.525 72 D N 0.510 120.934 120.400 0.040 0.000 2.194 72 D HA 0.050 4.690 4.640 -0.000 0.000 0.204 72 D C 0.125 176.454 176.300 0.048 0.000 0.964 72 D CA 1.134 55.157 54.000 0.039 0.000 0.846 72 D CB 0.324 41.139 40.800 0.026 0.000 0.962 72 D HN 0.184 nan 8.370 nan 0.000 0.490 73 V N 1.181 121.120 119.914 0.042 0.000 2.888 73 V HA 0.375 4.495 4.120 -0.000 0.000 0.309 73 V C -0.511 175.602 176.094 0.033 0.000 1.114 73 V CA -0.719 61.605 62.300 0.039 0.000 0.940 73 V CB 3.046 34.883 31.823 0.023 0.000 1.021 73 V HN -0.108 nan 8.190 nan 0.000 0.426 74 I N 3.683 124.269 120.570 0.025 0.000 2.418 74 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 74 I C -0.778 175.336 176.117 -0.006 0.000 1.008 74 I CA -0.832 60.476 61.300 0.012 0.000 1.104 74 I CB 2.098 40.100 38.000 0.004 0.000 1.264 74 I HN 0.263 nan 8.210 nan 0.000 0.438 75 V N 7.260 127.173 119.914 -0.001 0.000 2.394 75 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 75 V C -0.023 176.067 176.094 -0.006 0.000 1.031 75 V CA -0.628 61.668 62.300 -0.007 0.000 0.881 75 V CB 1.974 33.798 31.823 0.002 0.000 0.982 75 V HN 0.386 nan 8.190 nan 0.000 0.451 76 V N 4.659 124.563 119.914 -0.017 0.000 2.294 76 V HA 0.379 4.499 4.120 -0.000 0.000 0.272 76 V C 0.609 176.700 176.094 -0.005 0.000 1.027 76 V CA -0.168 62.126 62.300 -0.011 0.000 0.823 76 V CB 1.153 32.959 31.823 -0.029 0.000 1.030 76 V HN 1.034 nan 8.190 nan 0.000 0.457 77 T N -1.250 113.308 114.554 0.006 0.000 3.533 77 T HA 0.107 4.457 4.350 -0.000 0.000 0.275 77 T C 0.923 175.633 174.700 0.017 0.000 1.000 77 T CA 0.255 62.364 62.100 0.014 0.000 1.015 77 T CB 0.295 69.176 68.868 0.021 0.000 1.153 77 T HN 0.608 nan 8.240 nan 0.000 0.504 78 S N -0.406 115.304 115.700 0.017 0.000 2.556 78 S HA 0.413 4.883 4.470 -0.000 0.000 0.216 78 S C 1.270 175.884 174.600 0.023 0.000 0.970 78 S CA -0.285 57.927 58.200 0.021 0.000 0.912 78 S CB -0.075 63.145 63.200 0.033 0.000 0.790 78 S HN 0.724 nan 8.310 nan 0.000 0.504 79 G N 1.141 109.955 108.800 0.024 0.000 2.527 79 G HA2 0.544 4.504 3.960 -0.000 0.000 0.248 79 G HA3 0.544 4.504 3.960 -0.000 0.000 0.248 79 G C 0.016 174.935 174.900 0.032 0.000 1.231 79 G CA -0.295 44.820 45.100 0.025 0.000 0.838 79 G HN 0.621 nan 8.290 nan 0.000 0.570 80 A N 2.925 125.763 122.820 0.029 0.000 2.409 80 A HA 0.610 4.930 4.320 -0.000 0.000 0.262 80 A C -1.479 176.127 177.584 0.035 0.000 1.113 80 A CA -0.987 51.069 52.037 0.032 0.000 0.790 80 A CB 0.337 19.353 19.000 0.026 0.000 1.046 80 A HN 0.594 nan 8.150 nan 0.000 0.496 81 P HA 0.367 nan 4.420 nan 0.000 0.278 81 P C -0.703 176.611 177.300 0.024 0.000 1.266 81 P CA -0.554 62.568 63.100 0.036 0.000 0.807 81 P CB 0.841 32.564 31.700 0.038 0.000 1.094 82 R N 0.252 120.763 120.500 0.018 0.000 2.596 82 R HA 0.611 4.951 4.340 -0.000 0.000 0.267 82 R C -0.314 175.989 176.300 0.005 0.000 1.026 82 R CA -0.877 55.230 56.100 0.012 0.000 1.087 82 R CB 0.919 31.225 30.300 0.010 0.000 1.132 82 R HN 0.273 nan 8.270 nan 0.000 0.531 83 K N 0.971 121.374 120.400 0.004 0.000 2.221 83 K HA 0.421 4.741 4.320 -0.000 0.000 0.243 83 K C -2.383 174.217 176.600 0.000 0.000 0.968 83 K CA -2.305 53.983 56.287 0.002 0.000 0.846 83 K CB 1.394 33.897 32.500 0.005 0.000 1.141 83 K HN 0.506 nan 8.250 nan 0.000 0.434 84 P HA -0.118 nan 4.420 nan 0.000 0.264 84 P C 0.315 177.614 177.300 -0.000 0.000 1.179 84 P CA 0.845 63.945 63.100 -0.001 0.000 0.763 84 P CB 0.281 31.981 31.700 -0.001 0.000 0.806 85 G N 1.195 109.994 108.800 -0.002 0.000 2.198 85 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 85 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 85 G C -0.202 174.698 174.900 -0.001 0.000 1.042 85 G CA 0.321 45.420 45.100 -0.002 0.000 0.791 85 G HN 0.665 nan 8.290 nan 0.000 0.502 86 M N 0.866 120.465 119.600 -0.002 0.000 2.501 86 M HA 0.610 5.090 4.480 -0.000 0.000 0.293 86 M C 0.327 176.624 176.300 -0.004 0.000 1.192 86 M CA -0.363 54.937 55.300 -0.001 0.000 0.886 86 M CB 1.948 34.549 32.600 0.002 0.000 1.710 86 M HN 0.614 nan 8.290 nan 0.000 0.457 87 S N 2.836 118.534 115.700 -0.004 0.000 2.651 87 S HA 0.523 4.993 4.470 -0.000 0.000 0.291 87 S C 0.538 175.135 174.600 -0.005 0.000 1.141 87 S CA -0.811 57.383 58.200 -0.009 0.000 1.027 87 S CB 1.784 64.979 63.200 -0.009 0.000 1.043 87 S HN 0.927 nan 8.310 nan 0.000 0.530 88 R N 0.595 121.089 120.500 -0.010 0.000 2.120 88 R HA -0.088 4.251 4.340 -0.000 0.000 0.234 88 R C 1.529 177.836 176.300 0.012 0.000 1.123 88 R CA 1.656 57.758 56.100 0.004 0.000 0.975 88 R CB -0.426 29.874 30.300 0.000 0.000 0.866 88 R HN 0.684 nan 8.270 nan 0.000 0.446 89 E N 0.724 120.928 120.200 0.007 0.000 2.204 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 89 E C 1.280 177.886 176.600 0.010 0.000 0.990 89 E CA 1.001 57.408 56.400 0.011 0.000 0.821 89 E CB -0.165 29.540 29.700 0.007 0.000 0.750 89 E HN 0.263 nan 8.360 nan 0.000 0.477 90 D N -0.083 120.322 120.400 0.007 0.000 2.309 90 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 90 D C 1.297 177.603 176.300 0.010 0.000 0.968 90 D CA 0.702 54.707 54.000 0.008 0.000 0.882 90 D CB 0.084 40.888 40.800 0.006 0.000 0.918 90 D HN 0.278 nan 8.370 nan 0.000 0.503 91 L N 0.391 121.622 121.223 0.014 0.000 2.591 91 L HA 0.153 4.493 4.340 -0.000 0.000 0.228 91 L C 2.261 179.140 176.870 0.016 0.000 1.133 91 L CA -0.161 54.688 54.840 0.016 0.000 0.880 91 L CB 0.087 42.158 42.059 0.021 0.000 1.033 91 L HN -0.063 nan 8.230 nan 0.000 0.450 92 I N 0.648 121.227 120.570 0.015 0.000 2.151 92 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 92 I C 2.705 178.829 176.117 0.012 0.000 1.080 92 I CA 1.698 63.007 61.300 0.014 0.000 1.339 92 I CB 0.091 38.098 38.000 0.012 0.000 1.039 92 I HN 0.317 nan 8.210 nan 0.000 0.409 93 K N 0.073 120.479 120.400 0.010 0.000 2.001 93 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 93 K C 1.982 178.588 176.600 0.010 0.000 1.048 93 K CA 1.950 58.243 56.287 0.009 0.000 0.932 93 K CB -0.070 32.435 32.500 0.008 0.000 0.715 93 K HN 0.235 nan 8.250 nan 0.000 0.437 94 V N 2.276 122.197 119.914 0.011 0.000 2.287 94 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 94 V C 1.820 177.922 176.094 0.013 0.000 1.053 94 V CA 2.059 64.367 62.300 0.012 0.000 1.027 94 V CB -0.679 31.152 31.823 0.014 0.000 0.646 94 V HN 0.408 nan 8.190 nan 0.000 0.447 95 N N 0.138 118.847 118.700 0.015 0.000 2.459 95 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 95 N C 1.678 177.195 175.510 0.012 0.000 1.046 95 N CA 1.215 54.274 53.050 0.015 0.000 0.904 95 N CB -0.320 38.178 38.487 0.018 0.000 0.964 95 N HN 0.511 nan 8.380 nan 0.000 0.444 96 A N 0.816 123.643 122.820 0.012 0.000 1.897 96 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 96 A C 1.798 179.386 177.584 0.007 0.000 1.181 96 A CA 1.208 53.251 52.037 0.011 0.000 0.620 96 A CB -0.226 18.782 19.000 0.013 0.000 0.821 96 A HN 0.103 nan 8.150 nan 0.000 0.443 97 D N 0.108 120.513 120.400 0.007 0.000 2.117 97 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 97 D C 1.960 178.262 176.300 0.004 0.000 0.982 97 D CA 1.238 55.241 54.000 0.005 0.000 0.828 97 D CB -0.236 40.568 40.800 0.007 0.000 0.967 97 D HN 0.495 nan 8.370 nan 0.000 0.464 98 I N 1.114 121.689 120.570 0.009 0.000 2.113 98 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 98 I C 2.479 178.601 176.117 0.008 0.000 1.070 98 I CA 1.101 62.410 61.300 0.015 0.000 1.332 98 I CB -0.512 37.500 38.000 0.020 0.000 1.044 98 I HN -0.037 nan 8.210 nan 0.000 0.402 99 T N 0.328 114.883 114.554 0.002 0.000 2.665 99 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 99 T C 2.012 176.695 174.700 -0.027 0.000 1.035 99 T CA 1.613 63.706 62.100 -0.012 0.000 1.151 99 T CB -0.363 68.497 68.868 -0.014 0.000 0.862 99 T HN 0.290 nan 8.240 nan 0.000 0.438 100 R N 0.733 121.220 120.500 -0.022 0.000 2.073 100 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 100 R C 2.656 178.925 176.300 -0.052 0.000 1.134 100 R CA 1.500 57.580 56.100 -0.032 0.000 0.952 100 R CB -0.487 29.803 30.300 -0.017 0.000 0.850 100 R HN 0.388 nan 8.270 nan 0.000 0.433 101 A N 0.287 123.083 122.820 -0.040 0.000 1.902 101 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 101 A C 2.495 180.012 177.584 -0.111 0.000 1.181 101 A CA 1.665 53.667 52.037 -0.058 0.000 0.623 101 A CB -0.901 18.089 19.000 -0.017 0.000 0.818 101 A HN 0.596 nan 8.150 nan 0.000 0.443 102 C N -0.491 118.777 119.300 -0.054 0.000 2.462 102 C HA -0.057 4.403 4.460 -0.000 0.000 0.278 102 C C 2.556 177.461 174.990 -0.141 0.000 1.253 102 C CA 0.754 59.748 59.018 -0.039 0.000 1.713 102 C CB -1.119 26.665 27.740 0.072 0.000 2.049 102 C HN 0.583 nan 8.230 nan 0.000 0.477 103 I N 2.571 123.073 120.570 -0.113 0.000 2.163 103 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 103 I C 2.703 178.717 176.117 -0.171 0.000 1.085 103 I CA 2.417 63.628 61.300 -0.149 0.000 1.347 103 I CB -1.682 36.230 38.000 -0.147 0.000 1.044 103 I HN 0.469 nan 8.210 nan 0.000 0.408 104 S N 0.423 116.029 115.700 -0.156 0.000 2.419 104 S HA -0.218 4.252 4.470 -0.000 0.000 0.235 104 S C 1.747 176.232 174.600 -0.191 0.000 1.019 104 S CA 1.029 59.145 58.200 -0.140 0.000 0.982 104 S CB -0.440 62.694 63.200 -0.109 0.000 0.789 104 S HN 0.601 nan 8.310 nan 0.000 0.490 105 Q N 0.276 119.870 119.800 -0.343 0.000 2.297 105 Q HA 0.373 4.713 4.340 -0.000 0.000 0.203 105 Q C 2.415 178.185 176.000 -0.382 0.000 0.931 105 Q CA 0.771 56.272 55.803 -0.503 0.000 0.885 105 Q CB -0.143 27.936 28.738 -1.098 0.000 0.991 105 Q HN 0.707 nan 8.270 nan 0.000 0.498 106 A N 1.072 123.726 122.820 -0.277 0.000 1.911 106 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 106 A C 2.266 179.850 177.584 0.001 0.000 1.189 106 A CA 0.998 53.024 52.037 -0.019 0.000 0.639 106 A CB -0.626 18.426 19.000 0.085 0.000 0.839 106 A HN 0.299 nan 8.150 nan 0.000 0.449 107 A N 0.842 123.620 122.820 -0.070 0.000 1.884 107 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 107 A C 0.187 177.896 177.584 0.207 0.000 1.197 107 A CA 2.219 54.244 52.037 -0.020 0.000 0.637 107 A CB -1.927 16.952 19.000 -0.202 0.000 0.827 107 A HN 0.426 nan 8.150 nan 0.000 0.450 108 P HA -0.129 nan 4.420 nan 0.000 0.217 108 P C 1.152 178.505 177.300 0.089 0.000 1.148 108 P CA 0.953 64.114 63.100 0.101 0.000 0.828 108 P CB -0.122 31.601 31.700 0.038 0.000 0.783 109 L N -2.436 118.838 121.223 0.085 0.000 2.418 109 L HA 0.069 4.409 4.340 -0.000 0.000 0.218 109 L C 0.526 177.451 176.870 0.092 0.000 1.125 109 L CA 0.842 55.729 54.840 0.079 0.000 0.835 109 L CB -0.170 41.938 42.059 0.081 0.000 0.953 109 L HN -0.163 nan 8.230 nan 0.000 0.454 110 S N -0.267 115.516 115.700 0.139 0.000 2.300 110 S HA 0.214 4.684 4.470 -0.000 0.000 0.172 110 S C -1.681 173.055 174.600 0.227 0.000 1.484 110 S CA -0.673 57.615 58.200 0.147 0.000 1.265 110 S CB 0.769 64.054 63.200 0.141 0.000 1.313 110 S HN 0.049 nan 8.310 nan 0.000 0.387 111 P HA -0.107 nan 4.420 nan 0.000 0.220 111 P C 0.427 177.536 177.300 -0.319 0.000 1.144 111 P CA 1.136 64.149 63.100 -0.145 0.000 0.800 111 P CB 0.104 31.722 31.700 -0.137 0.000 0.772 112 N N -0.455 118.188 118.700 -0.095 0.000 2.270 112 N HA 0.165 4.905 4.740 -0.000 0.000 0.198 112 N C 0.669 176.193 175.510 0.023 0.000 1.117 112 N CA 0.013 53.016 53.050 -0.078 0.000 0.845 112 N CB 0.381 38.843 38.487 -0.042 0.000 0.980 112 N HN 0.149 nan 8.380 nan 0.000 0.486 113 A N 0.500 123.408 122.820 0.147 0.000 2.302 113 A HA 0.480 4.800 4.320 -0.000 0.000 0.285 113 A C 0.242 177.979 177.584 0.255 0.000 1.105 113 A CA -0.354 51.798 52.037 0.192 0.000 0.816 113 A CB 0.933 20.048 19.000 0.192 0.000 1.067 113 A HN -0.021 nan 8.150 nan 0.000 0.489 114 V N 2.928 122.929 119.914 0.146 0.000 2.406 114 V HA 0.229 4.348 4.120 -0.000 0.000 0.272 114 V C 0.005 176.144 176.094 0.075 0.000 1.043 114 V CA 0.030 62.404 62.300 0.122 0.000 0.915 114 V CB 0.832 32.697 31.823 0.071 0.000 0.988 114 V HN 0.644 nan 8.190 nan 0.000 0.466 115 I N 6.331 126.923 120.570 0.038 0.000 2.331 115 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 115 I C -0.298 175.790 176.117 -0.050 0.000 0.998 115 I CA -0.182 61.085 61.300 -0.054 0.000 1.267 115 I CB 1.219 39.106 38.000 -0.188 0.000 1.386 115 I HN 0.419 nan 8.210 nan 0.000 0.476 116 I N 6.912 127.454 120.570 -0.047 0.000 2.382 116 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 116 I C -0.113 175.965 176.117 -0.064 0.000 1.007 116 I CA -0.628 60.643 61.300 -0.049 0.000 1.142 116 I CB 1.578 39.559 38.000 -0.031 0.000 1.289 116 I HN 0.526 nan 8.210 nan 0.000 0.453 117 M N 6.797 126.344 119.600 -0.089 0.000 2.235 117 M HA 0.293 4.773 4.480 -0.000 0.000 0.351 117 M C -0.111 176.145 176.300 -0.074 0.000 1.178 117 M CA 0.473 55.720 55.300 -0.089 0.000 1.143 117 M CB 1.365 33.891 32.600 -0.124 0.000 1.530 117 M HN 0.435 nan 8.290 nan 0.000 0.461 118 V N 1.793 121.676 119.914 -0.053 0.000 3.350 118 V HA 0.200 4.320 4.120 -0.000 0.000 0.246 118 V C 0.228 176.308 176.094 -0.023 0.000 1.363 118 V CA -0.179 62.094 62.300 -0.045 0.000 1.162 118 V CB -0.136 31.673 31.823 -0.022 0.000 0.947 118 V HN 0.810 nan 8.190 nan 0.000 0.454 119 N N 2.874 121.568 118.700 -0.011 0.000 2.293 119 N HA -0.010 4.730 4.740 -0.000 0.000 0.253 119 N C -0.175 175.346 175.510 0.018 0.000 1.248 119 N CA 0.682 53.737 53.050 0.007 0.000 0.845 119 N CB -0.099 38.389 38.487 0.003 0.000 1.073 119 N HN 0.338 nan 8.380 nan 0.000 0.464 120 N N 1.812 120.535 118.700 0.039 0.000 2.492 120 N HA 0.350 5.090 4.740 -0.000 0.000 0.289 120 N C -2.573 172.962 175.510 0.042 0.000 1.133 120 N CA -1.309 51.776 53.050 0.059 0.000 0.961 120 N CB 1.130 39.664 38.487 0.079 0.000 1.186 120 N HN 0.312 nan 8.380 nan 0.000 0.493 121 P HA -0.010 nan 4.420 nan 0.000 0.276 121 P C 1.321 178.659 177.300 0.062 0.000 1.264 121 P CA -0.327 62.809 63.100 0.059 0.000 0.769 121 P CB 0.874 32.602 31.700 0.045 0.000 0.840 122 L N 4.400 125.672 121.223 0.083 0.000 1.965 122 L HA -0.243 4.097 4.340 -0.000 0.000 0.226 122 L C 1.540 178.431 176.870 0.036 0.000 1.083 122 L CA 2.409 57.274 54.840 0.040 0.000 0.790 122 L CB -1.085 40.986 42.059 0.019 0.000 0.898 122 L HN 0.383 nan 8.230 nan 0.000 0.439 123 D N -0.178 120.271 120.400 0.081 0.000 2.116 123 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 123 D C 1.992 178.386 176.300 0.157 0.000 0.998 123 D CA 1.735 55.818 54.000 0.138 0.000 0.836 123 D CB 0.062 40.968 40.800 0.178 0.000 0.951 123 D HN 0.542 nan 8.370 nan 0.000 0.449 124 A N 0.874 123.762 122.820 0.113 0.000 1.969 124 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 124 A C 2.189 179.828 177.584 0.091 0.000 1.169 124 A CA 1.015 53.111 52.037 0.098 0.000 0.635 124 A CB -0.232 18.796 19.000 0.046 0.000 0.810 124 A HN 0.078 nan 8.150 nan 0.000 0.445 125 M N -0.500 119.126 119.600 0.043 0.000 2.288 125 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 125 M C 2.061 178.333 176.300 -0.048 0.000 1.072 125 M CA 1.655 56.959 55.300 0.007 0.000 1.132 125 M CB -1.771 30.824 32.600 -0.007 0.000 1.386 125 M HN 0.402 nan 8.290 nan 0.000 0.432 126 T N -0.288 114.199 114.554 -0.112 0.000 2.777 126 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 126 T C 1.715 176.147 174.700 -0.447 0.000 1.040 126 T CA 1.200 63.091 62.100 -0.349 0.000 1.141 126 T CB -0.461 68.104 68.868 -0.505 0.000 0.868 126 T HN 0.281 nan 8.240 nan 0.000 0.444 127 Y N 1.583 121.725 120.300 -0.263 0.000 2.145 127 Y HA -0.073 4.477 4.550 -0.000 0.000 0.286 127 Y C 2.141 178.054 175.900 0.023 0.000 1.145 127 Y CA 0.789 58.939 58.100 0.082 0.000 1.148 127 Y CB -0.571 38.060 38.460 0.284 0.000 0.981 127 Y HN 0.091 nan 8.280 nan 0.000 0.507 128 L N 0.394 121.763 121.223 0.243 0.000 2.083 128 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 128 L C 2.380 179.257 176.870 0.011 0.000 1.083 128 L CA 2.098 57.023 54.840 0.141 0.000 0.752 128 L CB -1.246 40.861 42.059 0.080 0.000 0.899 128 L HN 0.244 nan 8.230 nan 0.000 0.433 129 A N -0.497 122.282 122.820 -0.069 0.000 1.877 129 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 129 A C 2.468 179.957 177.584 -0.159 0.000 1.186 129 A CA 1.765 53.719 52.037 -0.138 0.000 0.620 129 A CB -1.200 17.688 19.000 -0.187 0.000 0.822 129 A HN 0.558 nan 8.150 nan 0.000 0.443 130 A N -0.449 122.274 122.820 -0.162 0.000 1.908 130 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 130 A C 1.998 179.523 177.584 -0.099 0.000 1.181 130 A CA 1.971 53.936 52.037 -0.119 0.000 0.627 130 A CB -0.507 18.457 19.000 -0.059 0.000 0.818 130 A HN 0.655 nan 8.150 nan 0.000 0.445 131 E N -0.653 119.495 120.200 -0.086 0.000 2.152 131 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 131 E C 1.674 178.264 176.600 -0.016 0.000 0.983 131 E CA 1.055 57.432 56.400 -0.037 0.000 0.818 131 E CB 0.017 29.746 29.700 0.047 0.000 0.758 131 E HN 0.335 nan 8.360 nan 0.000 0.467 132 V N 0.454 120.347 119.914 -0.033 0.000 2.535 132 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 132 V C 2.321 178.387 176.094 -0.047 0.000 1.045 132 V CA 1.546 63.823 62.300 -0.038 0.000 1.058 132 V CB 0.057 31.847 31.823 -0.055 0.000 0.689 132 V HN 0.390 nan 8.190 nan 0.000 0.461 133 S N 0.370 116.016 115.700 -0.092 0.000 2.414 133 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 133 S C 1.840 176.556 174.600 0.192 0.000 1.022 133 S CA 0.949 59.096 58.200 -0.088 0.000 0.958 133 S CB 0.001 62.872 63.200 -0.549 0.000 0.797 133 S HN 1.185 nan 8.310 nan 0.000 0.493 134 G N 0.646 109.520 108.800 0.124 0.000 2.153 134 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 134 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 134 G C -0.089 174.945 174.900 0.223 0.000 0.994 134 G CA 0.266 45.443 45.100 0.128 0.000 0.698 134 G HN 0.434 nan 8.290 nan 0.000 0.521 135 F N 0.729 120.647 119.950 -0.053 0.000 2.403 135 F HA 0.494 5.021 4.527 -0.000 0.000 0.320 135 F C -1.317 174.452 175.800 -0.051 0.000 1.176 135 F CA -2.384 55.590 58.000 -0.042 0.000 1.206 135 F CB 0.058 39.039 39.000 -0.032 0.000 1.235 135 F HN -0.145 nan 8.300 nan 0.000 0.565 136 P HA 0.066 nan 4.420 nan 0.000 0.271 136 P C 0.374 177.717 177.300 0.071 0.000 1.220 136 P CA -0.146 62.974 63.100 0.033 0.000 0.768 136 P CB 0.586 32.287 31.700 0.000 0.000 0.848 137 K N 3.191 123.594 120.400 0.006 0.000 2.127 137 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 137 K C 1.502 178.180 176.600 0.130 0.000 1.047 137 K CA 1.628 57.931 56.287 0.028 0.000 0.927 137 K CB -0.385 32.036 32.500 -0.132 0.000 0.716 137 K HN 0.633 nan 8.250 nan 0.000 0.450 138 E N 0.675 120.931 120.200 0.093 0.000 2.472 138 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 138 E C 1.087 177.753 176.600 0.110 0.000 1.046 138 E CA 0.761 57.221 56.400 0.101 0.000 0.871 138 E CB -0.080 29.659 29.700 0.065 0.000 0.806 138 E HN 0.245 nan 8.360 nan 0.000 0.533 139 R N 0.627 121.204 120.500 0.128 0.000 2.468 139 R HA 0.266 4.606 4.340 -0.000 0.000 0.280 139 R C -0.433 175.960 176.300 0.156 0.000 0.963 139 R CA -0.023 56.166 56.100 0.149 0.000 1.083 139 R CB 1.236 31.643 30.300 0.179 0.000 1.200 139 R HN -0.063 nan 8.270 nan 0.000 0.541 140 V N 3.264 123.257 119.914 0.132 0.000 2.419 140 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 140 V C -0.206 175.916 176.094 0.047 0.000 1.017 140 V CA -0.784 61.538 62.300 0.036 0.000 0.844 140 V CB 1.439 33.253 31.823 -0.014 0.000 1.011 140 V HN 0.142 nan 8.190 nan 0.000 0.429 141 I N 1.370 121.936 120.570 -0.006 0.000 3.145 141 I HA 1.068 5.238 4.170 -0.000 0.000 0.313 141 I C 0.166 176.238 176.117 -0.075 0.000 1.122 141 I CA -0.931 60.379 61.300 0.016 0.000 0.987 141 I CB 2.621 40.662 38.000 0.069 0.000 1.236 141 I HN 0.550 nan 8.210 nan 0.000 0.453 142 G N 1.623 110.390 108.800 -0.056 0.000 2.452 142 G HA2 0.444 4.404 3.960 -0.000 0.000 0.324 142 G HA3 0.444 4.404 3.960 -0.000 0.000 0.324 142 G C -1.507 173.345 174.900 -0.080 0.000 1.214 142 G CA -0.424 44.624 45.100 -0.086 0.000 0.947 142 G HN 0.616 nan 8.290 nan 0.000 0.478 143 Q N 0.398 120.133 119.800 -0.108 0.000 2.243 143 Q HA 0.647 4.987 4.340 -0.000 0.000 0.252 143 Q C 0.166 176.024 176.000 -0.237 0.000 0.909 143 Q CA 0.266 55.988 55.803 -0.134 0.000 0.922 143 Q CB 1.574 30.244 28.738 -0.115 0.000 1.215 143 Q HN 0.748 nan 8.270 nan 0.000 0.427 144 A N 3.006 125.669 122.820 -0.261 0.000 2.373 144 A HA 0.139 4.459 4.320 -0.000 0.000 0.190 144 A C 1.276 178.731 177.584 -0.215 0.000 1.544 144 A CA 0.659 52.423 52.037 -0.455 0.000 1.699 144 A CB -0.905 17.826 19.000 -0.448 0.000 1.614 144 A HN 0.691 nan 8.150 nan 0.000 0.667 145 G N 0.423 109.141 108.800 -0.135 0.000 2.442 145 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 145 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 145 G C 1.437 176.290 174.900 -0.080 0.000 1.141 145 G CA 1.956 47.001 45.100 -0.092 0.000 0.763 145 G HN 0.637 nan 8.290 nan 0.000 0.554 146 V N 0.628 120.487 119.914 -0.091 0.000 2.343 146 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 146 V C 2.643 178.687 176.094 -0.084 0.000 1.051 146 V CA 1.662 63.910 62.300 -0.086 0.000 1.036 146 V CB -0.446 31.319 31.823 -0.096 0.000 0.654 146 V HN 0.387 nan 8.190 nan 0.000 0.451 147 L N 0.604 121.775 121.223 -0.087 0.000 1.976 147 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 147 L C 2.195 179.049 176.870 -0.026 0.000 1.071 147 L CA 2.162 56.966 54.840 -0.061 0.000 0.746 147 L CB -1.133 40.898 42.059 -0.048 0.000 0.890 147 L HN 0.299 nan 8.230 nan 0.000 0.432 148 D N 0.238 120.650 120.400 0.019 0.000 2.116 148 D HA -0.232 4.408 4.640 -0.000 0.000 0.193 148 D C 2.118 178.426 176.300 0.014 0.000 0.998 148 D CA 1.812 55.838 54.000 0.043 0.000 0.836 148 D CB -0.311 40.529 40.800 0.067 0.000 0.951 148 D HN 0.550 nan 8.370 nan 0.000 0.449 149 A N 0.907 123.722 122.820 -0.009 0.000 1.969 149 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 149 A C 2.312 179.904 177.584 0.014 0.000 1.169 149 A CA 1.896 53.945 52.037 0.020 0.000 0.635 149 A CB -0.478 18.515 19.000 -0.012 0.000 0.810 149 A HN 0.244 nan 8.150 nan 0.000 0.445 150 A N 0.003 122.788 122.820 -0.058 0.000 1.873 150 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 150 A C 2.247 179.707 177.584 -0.207 0.000 1.186 150 A CA 1.417 53.385 52.037 -0.115 0.000 0.616 150 A CB -0.455 18.469 19.000 -0.126 0.000 0.823 150 A HN 0.531 nan 8.150 nan 0.000 0.442 151 R N -2.041 118.314 120.500 -0.242 0.000 2.083 151 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 151 R C 2.197 178.020 176.300 -0.795 0.000 1.137 151 R CA 1.840 57.601 56.100 -0.564 0.000 0.951 151 R CB -0.659 29.430 30.300 -0.353 0.000 0.851 151 R HN 0.691 nan 8.270 nan 0.000 0.434 152 Y N 1.780 121.860 120.300 -0.366 0.000 2.128 152 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 152 Y C 2.184 178.001 175.900 -0.139 0.000 1.154 152 Y CA 1.666 59.686 58.100 -0.133 0.000 1.149 152 Y CB -0.101 38.346 38.460 -0.020 0.000 0.976 152 Y HN -0.098 nan 8.280 nan 0.000 0.505 153 R N -0.890 119.505 120.500 -0.175 0.000 2.092 153 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 153 R C 2.191 178.336 176.300 -0.259 0.000 1.119 153 R CA 1.802 57.772 56.100 -0.218 0.000 0.970 153 R CB -0.625 29.620 30.300 -0.092 0.000 0.864 153 R HN 0.292 nan 8.270 nan 0.000 0.440 154 T N 0.969 115.333 114.554 -0.317 0.000 2.708 154 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 154 T C 1.375 175.987 174.700 -0.146 0.000 1.037 154 T CA 1.328 63.269 62.100 -0.264 0.000 1.146 154 T CB -0.243 68.411 68.868 -0.356 0.000 0.865 154 T HN 0.040 nan 8.240 nan 0.000 0.435 155 F N 1.528 121.394 119.950 -0.140 0.000 2.095 155 F HA -0.000 4.527 4.527 -0.000 0.000 0.298 155 F C 2.261 177.945 175.800 -0.195 0.000 1.104 155 F CA 0.062 57.974 58.000 -0.146 0.000 1.232 155 F CB -1.447 37.473 39.000 -0.132 0.000 0.987 155 F HN 0.209 nan 8.300 nan 0.000 0.475 156 I N -0.111 120.372 120.570 -0.145 0.000 2.394 156 I HA -0.020 4.150 4.170 -0.000 0.000 0.251 156 I C 2.188 178.222 176.117 -0.138 0.000 1.136 156 I CA 1.527 62.710 61.300 -0.195 0.000 1.425 156 I CB -1.041 36.736 38.000 -0.371 0.000 1.079 156 I HN -0.047 nan 8.210 nan 0.000 0.425 157 A N 1.203 123.942 122.820 -0.135 0.000 1.898 157 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 157 A C 2.334 179.884 177.584 -0.057 0.000 1.181 157 A CA 2.227 54.198 52.037 -0.110 0.000 0.620 157 A CB -0.727 18.211 19.000 -0.105 0.000 0.819 157 A HN 0.571 nan 8.150 nan 0.000 0.442 158 M N -1.290 118.298 119.600 -0.020 0.000 2.067 158 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 158 M C 2.231 178.534 176.300 0.004 0.000 1.069 158 M CA 2.083 57.388 55.300 0.008 0.000 1.117 158 M CB -0.506 32.125 32.600 0.051 0.000 1.334 158 M HN 0.495 nan 8.290 nan 0.000 0.407 159 E N 0.827 121.029 120.200 0.004 0.000 2.058 159 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 159 E C 1.819 178.428 176.600 0.015 0.000 0.997 159 E CA 2.077 58.480 56.400 0.004 0.000 0.801 159 E CB -0.159 29.540 29.700 -0.002 0.000 0.746 159 E HN 0.435 nan 8.360 nan 0.000 0.450 160 A N -0.652 122.170 122.820 0.002 0.000 2.119 160 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 160 A C 1.671 179.277 177.584 0.036 0.000 1.152 160 A CA 0.956 53.016 52.037 0.038 0.000 0.708 160 A CB -0.638 18.346 19.000 -0.027 0.000 0.805 160 A HN 0.565 nan 8.150 nan 0.000 0.460 161 G N -0.732 108.069 108.800 0.002 0.000 2.256 161 G HA2 0.002 3.962 3.960 -0.000 0.000 0.272 161 G HA3 0.002 3.962 3.960 -0.000 0.000 0.272 161 G C 0.113 175.010 174.900 -0.005 0.000 1.076 161 G CA 0.657 45.761 45.100 0.006 0.000 0.882 161 G HN 1.809 nan 8.290 nan 0.000 0.497 162 V N -3.313 116.576 119.914 -0.042 0.000 3.102 162 V HA 0.921 5.041 4.120 -0.000 0.000 0.312 162 V C 0.761 176.815 176.094 -0.066 0.000 1.135 162 V CA -0.347 61.918 62.300 -0.058 0.000 1.022 162 V CB 1.546 33.295 31.823 -0.124 0.000 1.056 162 V HN 1.354 nan 8.190 nan 0.000 0.436 163 S N 0.549 116.215 115.700 -0.057 0.000 2.549 163 S HA 0.114 4.584 4.470 -0.000 0.000 0.286 163 S C 1.163 175.719 174.600 -0.072 0.000 1.314 163 S CA 0.041 58.210 58.200 -0.053 0.000 1.062 163 S CB 0.957 64.134 63.200 -0.039 0.000 0.865 163 S HN 2.036 nan 8.310 nan 0.000 0.498 164 V N 2.741 122.615 119.914 -0.067 0.000 3.078 164 V HA -0.006 4.114 4.120 -0.000 0.000 0.265 164 V C 1.727 177.777 176.094 -0.073 0.000 1.122 164 V CA 1.625 63.877 62.300 -0.079 0.000 1.141 164 V CB -0.958 30.820 31.823 -0.076 0.000 0.735 164 V HN 0.897 nan 8.190 nan 0.000 0.498 165 E N 0.505 120.669 120.200 -0.059 0.000 2.358 165 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 165 E C 0.880 177.450 176.600 -0.050 0.000 1.010 165 E CA 1.017 57.387 56.400 -0.049 0.000 0.856 165 E CB -0.015 29.664 29.700 -0.036 0.000 0.795 165 E HN 0.698 nan 8.360 nan 0.000 0.504 166 D N 0.428 120.791 120.400 -0.063 0.000 2.368 166 D HA 0.065 4.705 4.640 -0.000 0.000 0.218 166 D C -0.312 175.934 176.300 -0.090 0.000 1.112 166 D CA 0.159 54.120 54.000 -0.066 0.000 0.834 166 D CB 1.081 41.840 40.800 -0.068 0.000 0.953 166 D HN -0.096 nan 8.370 nan 0.000 0.505 167 V N 2.270 122.129 119.914 -0.092 0.000 2.384 167 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 167 V C -0.079 175.988 176.094 -0.046 0.000 1.020 167 V CA -0.667 61.575 62.300 -0.096 0.000 0.850 167 V CB 1.595 33.340 31.823 -0.131 0.000 0.987 167 V HN 0.044 nan 8.190 nan 0.000 0.436 168 Q N 4.017 123.812 119.800 -0.009 0.000 2.394 168 Q HA 0.953 5.293 4.340 -0.000 0.000 0.273 168 Q C -0.980 175.072 176.000 0.086 0.000 1.089 168 Q CA -1.044 54.775 55.803 0.026 0.000 0.812 168 Q CB 3.097 31.847 28.738 0.020 0.000 1.353 168 Q HN 0.792 nan 8.270 nan 0.000 0.438 169 A N 1.723 124.604 122.820 0.102 0.000 2.594 169 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 169 A C -1.641 175.973 177.584 0.051 0.000 1.061 169 A CA -0.699 51.421 52.037 0.139 0.000 0.689 169 A CB 1.997 21.191 19.000 0.323 0.000 1.280 169 A HN 0.729 nan 8.150 nan 0.000 0.406 170 M N 1.530 121.145 119.600 0.024 0.000 2.478 170 M HA 0.852 5.332 4.480 -0.000 0.000 0.327 170 M C -1.232 174.998 176.300 -0.115 0.000 1.187 170 M CA -1.117 54.154 55.300 -0.049 0.000 1.022 170 M CB 1.169 33.719 32.600 -0.082 0.000 1.629 170 M HN 0.879 nan 8.290 nan 0.000 0.461 171 L N 4.451 125.591 121.223 -0.139 0.000 2.482 171 L HA 0.670 5.010 4.340 -0.000 0.000 0.263 171 L C -1.871 174.892 176.870 -0.178 0.000 0.957 171 L CA -0.299 54.441 54.840 -0.166 0.000 0.836 171 L CB 1.833 43.801 42.059 -0.152 0.000 1.324 171 L HN 0.886 nan 8.230 nan 0.000 0.406 172 M N 2.747 122.224 119.600 -0.205 0.000 2.775 172 M HA 0.868 5.348 4.480 -0.000 0.000 0.296 172 M C 0.200 176.281 176.300 -0.366 0.000 1.248 172 M CA -0.232 54.900 55.300 -0.280 0.000 0.800 172 M CB 2.122 34.544 32.600 -0.296 0.000 1.765 172 M HN 0.818 nan 8.290 nan 0.000 0.472 173 G N -0.101 108.267 108.800 -0.720 0.000 2.655 173 G HA2 0.081 4.041 3.960 -0.000 0.000 0.680 173 G HA3 0.081 4.041 3.960 -0.000 0.000 0.680 173 G C -0.355 173.987 174.900 -0.930 0.000 1.302 173 G CA -0.703 43.700 45.100 -1.162 0.000 0.872 173 G HN 1.145 nan 8.290 nan 0.000 0.540 174 G N -1.318 107.087 108.800 -0.658 0.000 2.636 174 G HA2 0.471 4.431 3.960 -0.000 0.000 0.246 174 G HA3 0.471 4.431 3.960 -0.000 0.000 0.246 174 G C 0.064 174.916 174.900 -0.081 0.000 1.216 174 G CA 0.502 45.470 45.100 -0.221 0.000 0.854 174 G HN 1.351 nan 8.290 nan 0.000 0.572 175 H N -0.001 119.008 119.070 -0.102 0.000 3.014 175 H HA 0.521 5.077 4.556 -0.000 0.000 0.266 175 H C 0.627 175.933 175.328 -0.037 0.000 1.455 175 H CA 0.657 56.663 56.048 -0.070 0.000 1.402 175 H CB -0.253 29.479 29.762 -0.050 0.000 1.626 175 H HN 0.740 nan 8.280 nan 0.000 0.520 176 G N 2.483 111.167 108.800 -0.193 0.000 2.489 176 G HA2 0.001 3.961 3.960 -0.000 0.000 0.305 176 G HA3 0.001 3.961 3.960 -0.000 0.000 0.305 176 G C -0.088 174.740 174.900 -0.119 0.000 1.311 176 G CA -0.536 44.463 45.100 -0.168 0.000 0.813 176 G HN 0.313 nan 8.290 nan 0.000 0.480 177 D N -0.043 120.311 120.400 -0.076 0.000 2.190 177 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 177 D C 1.826 178.108 176.300 -0.031 0.000 0.992 177 D CA 1.334 55.306 54.000 -0.047 0.000 0.854 177 D CB 0.174 40.956 40.800 -0.029 0.000 0.936 177 D HN 0.433 nan 8.370 nan 0.000 0.462 178 E N 0.180 120.367 120.200 -0.022 0.000 2.502 178 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 178 E C 0.820 177.409 176.600 -0.018 0.000 1.062 178 E CA -0.178 56.219 56.400 -0.004 0.000 0.867 178 E CB -0.561 29.153 29.700 0.023 0.000 0.888 178 E HN 0.514 nan 8.360 nan 0.000 0.510 179 M N -0.888 118.682 119.600 -0.049 0.000 2.243 179 M HA 0.030 4.510 4.480 -0.000 0.000 0.309 179 M C -0.277 175.984 176.300 -0.064 0.000 1.050 179 M CA 0.408 55.661 55.300 -0.078 0.000 1.139 179 M CB 0.511 33.066 32.600 -0.074 0.000 1.457 179 M HN -0.253 nan 8.290 nan 0.000 0.440 180 V N 3.574 123.432 119.914 -0.094 0.000 2.276 180 V HA 0.382 4.502 4.120 -0.000 0.000 0.268 180 V C -2.080 173.947 176.094 -0.112 0.000 1.032 180 V CA -1.450 60.803 62.300 -0.077 0.000 0.810 180 V CB 0.517 32.307 31.823 -0.055 0.000 1.060 180 V HN 0.769 nan 8.190 nan 0.000 0.446 181 P HA 0.265 nan 4.420 nan 0.000 0.272 181 P C -0.735 176.446 177.300 -0.198 0.000 1.223 181 P CA -0.136 62.811 63.100 -0.254 0.000 0.784 181 P CB 1.474 32.965 31.700 -0.347 0.000 0.923 182 L N 4.110 125.208 121.223 -0.208 0.000 2.408 182 L HA 0.277 4.617 4.340 -0.000 0.000 0.257 182 L C -1.649 175.224 176.870 0.006 0.000 1.053 182 L CA -1.903 52.935 54.840 -0.002 0.000 0.922 182 L CB 1.626 43.807 42.059 0.202 0.000 1.261 182 L HN 0.147 nan 8.230 nan 0.000 0.458 183 P HA -0.176 nan 4.420 nan 0.000 0.216 183 P C 1.572 178.903 177.300 0.051 0.000 1.150 183 P CA 1.156 64.306 63.100 0.083 0.000 0.843 183 P CB 0.162 31.921 31.700 0.099 0.000 0.787 184 R N -1.189 119.291 120.500 -0.033 0.000 2.152 184 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 184 R C 0.542 176.623 176.300 -0.364 0.000 1.117 184 R CA 1.033 56.997 56.100 -0.227 0.000 0.981 184 R CB -0.427 29.648 30.300 -0.374 0.000 0.870 184 R HN 0.132 nan 8.270 nan 0.000 0.451 185 F N 0.227 120.188 119.950 0.017 0.000 2.983 185 F HA 0.338 4.865 4.527 -0.000 0.000 0.307 185 F C -0.498 175.320 175.800 0.030 0.000 1.218 185 F CA -0.265 57.745 58.000 0.017 0.000 1.323 185 F CB 0.951 39.949 39.000 -0.003 0.000 0.989 185 F HN -0.223 nan 8.300 nan 0.000 0.509 186 S N 0.031 115.826 115.700 0.159 0.000 2.594 186 S HA 0.712 5.182 4.470 -0.000 0.000 0.296 186 S C -0.099 174.578 174.600 0.128 0.000 1.124 186 S CA -0.762 57.552 58.200 0.189 0.000 1.011 186 S CB 1.836 65.224 63.200 0.314 0.000 1.016 186 S HN 0.304 nan 8.310 nan 0.000 0.485 187 T N -0.395 114.215 114.554 0.092 0.000 2.864 187 T HA 0.757 5.107 4.350 -0.000 0.000 0.299 187 T C -0.930 173.756 174.700 -0.024 0.000 1.166 187 T CA -0.769 61.363 62.100 0.053 0.000 1.007 187 T CB 0.901 69.806 68.868 0.063 0.000 1.219 187 T HN 0.441 nan 8.240 nan 0.000 0.506 188 I N 1.870 122.397 120.570 -0.071 0.000 2.420 188 I HA 0.362 4.532 4.170 -0.000 0.000 0.282 188 I C 0.173 176.256 176.117 -0.057 0.000 1.019 188 I CA -0.696 60.487 61.300 -0.196 0.000 1.130 188 I CB 1.524 39.133 38.000 -0.651 0.000 1.262 188 I HN 0.947 nan 8.210 nan 0.000 0.454 189 S N 4.525 120.206 115.700 -0.032 0.000 3.682 189 S HA -0.212 4.258 4.470 -0.000 0.000 0.354 189 S C 1.235 175.860 174.600 0.041 0.000 1.034 189 S CA 0.947 59.153 58.200 0.010 0.000 1.084 189 S CB -1.067 62.147 63.200 0.023 0.000 0.903 189 S HN 1.304 nan 8.310 nan 0.000 0.470 190 G N -0.619 108.206 108.800 0.041 0.000 2.199 190 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 190 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 190 G C 0.047 174.993 174.900 0.078 0.000 0.982 190 G CA 0.230 45.362 45.100 0.054 0.000 0.632 190 G HN 0.766 nan 8.290 nan 0.000 0.529 191 I N 2.244 122.886 120.570 0.120 0.000 2.331 191 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 191 I C -2.028 174.218 176.117 0.216 0.000 0.998 191 I CA -2.490 58.923 61.300 0.189 0.000 1.267 191 I CB 1.553 39.755 38.000 0.337 0.000 1.386 191 I HN -0.171 nan 8.210 nan 0.000 0.476 192 P HA -0.093 nan 4.420 nan 0.000 0.264 192 P C 1.074 178.525 177.300 0.251 0.000 1.183 192 P CA -0.033 63.151 63.100 0.140 0.000 0.763 192 P CB 0.531 32.275 31.700 0.072 0.000 0.807 193 V N 1.475 121.510 119.914 0.201 0.000 2.626 193 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 193 V C 1.817 178.070 176.094 0.265 0.000 1.067 193 V CA 2.029 64.473 62.300 0.241 0.000 1.081 193 V CB -1.856 30.045 31.823 0.130 0.000 0.686 193 V HN 0.579 nan 8.190 nan 0.000 0.468 194 S N -0.041 115.759 115.700 0.167 0.000 2.493 194 S HA -0.155 4.315 4.470 -0.000 0.000 0.243 194 S C 1.693 176.341 174.600 0.081 0.000 0.991 194 S CA 1.338 59.602 58.200 0.107 0.000 0.957 194 S CB -0.557 62.679 63.200 0.060 0.000 0.756 194 S HN 0.710 nan 8.310 nan 0.000 0.521 195 E N 0.117 120.376 120.200 0.099 0.000 2.371 195 E HA 0.152 4.502 4.350 -0.000 0.000 0.194 195 E C 0.792 177.255 176.600 -0.230 0.000 1.012 195 E CA 0.475 56.821 56.400 -0.090 0.000 0.860 195 E CB -0.120 29.464 29.700 -0.195 0.000 0.811 195 E HN 0.716 nan 8.360 nan 0.000 0.502 196 F N -0.225 119.727 119.950 0.003 0.000 2.602 196 F HA 0.272 4.799 4.527 -0.000 0.000 0.284 196 F C 1.151 176.950 175.800 -0.002 0.000 1.111 196 F CA 0.142 58.141 58.000 -0.001 0.000 1.405 196 F CB 0.679 39.677 39.000 -0.004 0.000 1.121 196 F HN -0.211 nan 8.300 nan 0.000 0.603 197 I N 0.348 121.033 120.570 0.192 0.000 2.418 197 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 197 I C -0.002 176.157 176.117 0.070 0.000 1.008 197 I CA -1.243 60.121 61.300 0.107 0.000 1.104 197 I CB 1.421 39.475 38.000 0.090 0.000 1.264 197 I HN -0.107 nan 8.210 nan 0.000 0.438 198 A N 7.781 130.628 122.820 0.044 0.000 2.520 198 A HA 0.230 4.550 4.320 -0.000 0.000 0.235 198 A C -1.607 175.997 177.584 0.034 0.000 1.065 198 A CA -0.676 51.378 52.037 0.030 0.000 0.764 198 A CB -0.274 18.736 19.000 0.018 0.000 1.002 198 A HN 0.598 nan 8.150 nan 0.000 0.502 199 P HA -0.257 nan 4.420 nan 0.000 0.217 199 P C 0.940 178.257 177.300 0.029 0.000 1.158 199 P CA 1.886 65.005 63.100 0.032 0.000 0.887 199 P CB -0.037 31.676 31.700 0.022 0.000 0.792 200 D N -0.794 119.618 120.400 0.020 0.000 2.097 200 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 200 D C 2.032 178.341 176.300 0.015 0.000 0.989 200 D CA 1.266 55.274 54.000 0.015 0.000 0.827 200 D CB -0.773 40.032 40.800 0.008 0.000 0.966 200 D HN 0.022 nan 8.370 nan 0.000 0.456 201 R N 0.172 120.681 120.500 0.016 0.000 2.075 201 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 201 R C 2.363 178.677 176.300 0.024 0.000 1.126 201 R CA 0.458 56.564 56.100 0.011 0.000 0.963 201 R CB -0.973 29.334 30.300 0.011 0.000 0.858 201 R HN 0.215 nan 8.270 nan 0.000 0.435 202 L N 0.032 121.283 121.223 0.046 0.000 2.083 202 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 202 L C 1.959 178.884 176.870 0.091 0.000 1.083 202 L CA 2.091 56.979 54.840 0.081 0.000 0.752 202 L CB -0.833 41.284 42.059 0.097 0.000 0.899 202 L HN 0.239 nan 8.230 nan 0.000 0.433 203 A N -1.368 121.489 122.820 0.060 0.000 1.933 203 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 203 A C 2.195 179.803 177.584 0.040 0.000 1.175 203 A CA 1.710 53.778 52.037 0.052 0.000 0.628 203 A CB -0.470 18.549 19.000 0.032 0.000 0.814 203 A HN 0.634 nan 8.150 nan 0.000 0.444 204 Q N -0.684 119.127 119.800 0.019 0.000 2.119 204 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 204 Q C 2.013 178.000 176.000 -0.022 0.000 0.972 204 Q CA 1.306 57.102 55.803 -0.013 0.000 0.847 204 Q CB -0.254 28.463 28.738 -0.035 0.000 0.903 204 Q HN 0.735 nan 8.270 nan 0.000 0.433 205 I N -0.035 120.541 120.570 0.011 0.000 2.226 205 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 205 I C 2.184 178.414 176.117 0.188 0.000 1.100 205 I CA 0.832 62.158 61.300 0.044 0.000 1.374 205 I CB -0.189 37.857 38.000 0.077 0.000 1.057 205 I HN 0.041 nan 8.210 nan 0.000 0.413 206 V N 0.382 120.420 119.914 0.207 0.000 2.343 206 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 206 V C 2.541 178.709 176.094 0.124 0.000 1.051 206 V CA 1.740 64.163 62.300 0.204 0.000 1.036 206 V CB -0.564 31.336 31.823 0.128 0.000 0.654 206 V HN 0.403 nan 8.190 nan 0.000 0.451 207 E N -0.043 120.197 120.200 0.067 0.000 2.072 207 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 207 E C 2.398 179.014 176.600 0.026 0.000 0.985 207 E CA 1.126 57.545 56.400 0.032 0.000 0.801 207 E CB -0.213 29.490 29.700 0.005 0.000 0.750 207 E HN 0.489 nan 8.360 nan 0.000 0.452 208 R N 0.091 120.585 120.500 -0.010 0.000 2.081 208 R HA -0.105 4.234 4.340 -0.000 0.000 0.235 208 R C 2.230 178.619 176.300 0.149 0.000 1.131 208 R CA 1.811 57.867 56.100 -0.073 0.000 0.960 208 R CB -0.174 29.870 30.300 -0.427 0.000 0.856 208 R HN 0.075 nan 8.270 nan 0.000 0.436 209 T N 0.620 115.361 114.554 0.312 0.000 2.652 209 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 209 T C 1.764 176.571 174.700 0.179 0.000 1.039 209 T CA 1.580 63.911 62.100 0.385 0.000 1.153 209 T CB -0.195 68.892 68.868 0.365 0.000 0.863 209 T HN 0.376 nan 8.240 nan 0.000 0.428 210 R N 0.861 121.423 120.500 0.104 0.000 2.105 210 R HA -0.031 4.309 4.340 -0.000 0.000 0.239 210 R C 1.816 178.125 176.300 0.014 0.000 1.135 210 R CA 0.910 57.030 56.100 0.033 0.000 0.967 210 R CB -0.049 30.261 30.300 0.015 0.000 0.861 210 R HN 0.212 nan 8.270 nan 0.000 0.442 211 K N -0.271 120.150 120.400 0.035 0.000 2.372 211 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 211 K C 1.655 178.281 176.600 0.044 0.000 1.022 211 K CA 0.342 56.639 56.287 0.017 0.000 1.125 211 K CB 0.605 33.107 32.500 0.004 0.000 0.855 211 K HN 0.233 nan 8.250 nan 0.000 0.524 212 G N 1.459 110.320 108.800 0.102 0.000 2.505 212 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 212 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 212 G C 1.534 176.489 174.900 0.091 0.000 1.145 212 G CA 1.341 46.536 45.100 0.159 0.000 0.761 212 G HN 0.412 nan 8.290 nan 0.000 0.571 213 G N 0.620 109.445 108.800 0.043 0.000 2.402 213 G HA2 0.095 4.055 3.960 -0.000 0.000 0.216 213 G HA3 0.095 4.055 3.960 -0.000 0.000 0.216 213 G C 1.790 176.699 174.900 0.015 0.000 1.162 213 G CA 1.306 46.422 45.100 0.025 0.000 0.777 213 G HN 0.618 nan 8.290 nan 0.000 0.539 214 G N 0.438 109.240 108.800 0.003 0.000 2.422 214 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 214 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 214 G C 1.498 176.403 174.900 0.009 0.000 1.146 214 G CA 1.191 46.291 45.100 0.000 0.000 0.769 214 G HN 0.549 nan 8.290 nan 0.000 0.547 215 E N 0.122 120.334 120.200 0.020 0.000 2.058 215 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 215 E C 2.431 179.044 176.600 0.022 0.000 0.997 215 E CA 1.061 57.474 56.400 0.022 0.000 0.801 215 E CB -0.109 29.615 29.700 0.040 0.000 0.746 215 E HN 0.339 nan 8.360 nan 0.000 0.450 216 I N 0.897 121.484 120.570 0.029 0.000 2.202 216 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 216 I C 2.568 178.687 176.117 0.004 0.000 1.091 216 I CA 0.758 62.068 61.300 0.017 0.000 1.368 216 I CB -1.250 36.757 38.000 0.013 0.000 1.058 216 I HN 0.115 nan 8.210 nan 0.000 0.410 217 V N 1.836 121.751 119.914 0.002 0.000 2.392 217 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 217 V C 2.261 178.353 176.094 -0.004 0.000 1.059 217 V CA 1.752 64.048 62.300 -0.006 0.000 1.051 217 V CB -0.849 30.971 31.823 -0.004 0.000 0.658 217 V HN 0.441 nan 8.190 nan 0.000 0.455 218 N N -0.107 118.593 118.700 0.000 0.000 2.270 218 N HA -0.011 4.729 4.740 -0.000 0.000 0.181 218 N C 1.753 177.265 175.510 0.003 0.000 1.016 218 N CA 1.086 54.136 53.050 0.001 0.000 0.870 218 N CB -0.205 38.282 38.487 0.000 0.000 0.979 218 N HN 0.404 nan 8.380 nan 0.000 0.431 219 L N 0.364 121.590 121.223 0.006 0.000 2.072 219 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 219 L C 2.066 178.942 176.870 0.010 0.000 1.079 219 L CA 0.716 55.562 54.840 0.009 0.000 0.752 219 L CB -0.275 41.792 42.059 0.013 0.000 0.906 219 L HN 0.077 nan 8.230 nan 0.000 0.436 220 L N -0.996 120.230 121.223 0.005 0.000 2.179 220 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 220 L C 1.582 178.451 176.870 -0.001 0.000 1.096 220 L CA 0.559 55.401 54.840 0.003 0.000 0.779 220 L CB -0.275 41.775 42.059 -0.015 0.000 0.922 220 L HN 0.242 nan 8.230 nan 0.000 0.443 221 K N -1.365 119.033 120.400 -0.004 0.000 3.518 221 K HA -0.314 4.006 4.320 -0.000 0.000 0.287 221 K C 1.441 178.038 176.600 -0.005 0.000 0.935 221 K CA 1.890 58.176 56.287 -0.002 0.000 1.201 221 K CB -1.776 30.727 32.500 0.006 0.000 1.453 221 K HN 0.565 nan 8.250 nan 0.000 0.443 222 T N -2.294 112.253 114.554 -0.012 0.000 3.040 222 T HA 0.404 4.754 4.350 -0.000 0.000 0.250 222 T C 0.668 175.342 174.700 -0.043 0.000 1.058 222 T CA 0.544 62.638 62.100 -0.011 0.000 0.988 222 T CB 1.180 70.054 68.868 0.011 0.000 0.993 222 T HN 0.512 nan 8.240 nan 0.000 0.519 223 G N 0.667 109.416 108.800 -0.086 0.000 2.489 223 G HA2 0.520 4.480 3.960 -0.000 0.000 0.305 223 G HA3 0.520 4.480 3.960 -0.000 0.000 0.305 223 G C -1.221 173.613 174.900 -0.109 0.000 1.311 223 G CA -0.300 44.718 45.100 -0.137 0.000 0.813 223 G HN 0.471 nan 8.290 nan 0.000 0.480 224 S N -0.760 114.881 115.700 -0.099 0.000 2.767 224 S HA 0.843 5.313 4.470 -0.000 0.000 0.300 224 S C 0.634 175.244 174.600 0.015 0.000 1.123 224 S CA 0.028 58.211 58.200 -0.028 0.000 0.992 224 S CB 1.337 64.543 63.200 0.009 0.000 1.138 224 S HN 2.001 nan 8.310 nan 0.000 0.550 225 A N 0.178 123.012 122.820 0.023 0.000 2.492 225 A HA 0.466 4.786 4.320 -0.000 0.000 0.236 225 A C 0.160 177.803 177.584 0.098 0.000 1.078 225 A CA 0.414 52.444 52.037 -0.012 0.000 0.773 225 A CB -0.630 18.364 19.000 -0.009 0.000 1.023 225 A HN 1.589 nan 8.150 nan 0.000 0.504 226 Y N -3.768 116.481 120.300 -0.085 0.000 2.551 226 Y HA 0.215 4.765 4.550 -0.000 0.000 0.297 226 Y C 1.149 177.023 175.900 -0.044 0.000 0.968 226 Y CA -0.162 57.887 58.100 -0.085 0.000 1.039 226 Y CB -0.381 38.013 38.460 -0.110 0.000 1.418 226 Y HN 0.409 nan 8.280 nan 0.000 0.589 227 Y N 1.837 122.070 120.300 -0.112 0.000 2.184 227 Y HA 0.098 4.648 4.550 -0.000 0.000 0.290 227 Y C 2.779 178.810 175.900 0.218 0.000 1.129 227 Y CA 2.004 60.180 58.100 0.126 0.000 1.144 227 Y CB -0.757 37.693 38.460 -0.017 0.000 0.995 227 Y HN 0.313 nan 8.280 nan 0.000 0.513 228 A N -0.154 122.782 122.820 0.193 0.000 1.897 228 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 228 A C -0.170 177.419 177.584 0.009 0.000 1.181 228 A CA 1.103 53.171 52.037 0.052 0.000 0.620 228 A CB -1.734 17.266 19.000 -0.001 0.000 0.821 228 A HN 0.261 nan 8.150 nan 0.000 0.443 229 P HA -0.143 nan 4.420 nan 0.000 0.215 229 P C 1.705 179.026 177.300 0.035 0.000 1.153 229 P CA 2.028 65.146 63.100 0.029 0.000 0.853 229 P CB -0.048 31.692 31.700 0.068 0.000 0.788 230 A N -0.286 122.613 122.820 0.131 0.000 1.929 230 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 230 A C 2.280 179.862 177.584 -0.003 0.000 1.176 230 A CA 1.756 53.910 52.037 0.194 0.000 0.628 230 A CB -1.508 17.756 19.000 0.439 0.000 0.816 230 A HN 0.177 nan 8.150 nan 0.000 0.444 231 A N -0.053 122.589 122.820 -0.298 0.000 1.930 231 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 231 A C 2.460 179.781 177.584 -0.438 0.000 1.175 231 A CA 1.901 53.404 52.037 -0.889 0.000 0.627 231 A CB -0.888 17.479 19.000 -1.055 0.000 0.815 231 A HN 0.943 nan 8.150 nan 0.000 0.443 232 A N -0.779 121.893 122.820 -0.248 0.000 1.858 232 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 232 A C 2.310 179.814 177.584 -0.134 0.000 1.190 232 A CA 2.292 54.226 52.037 -0.173 0.000 0.617 232 A CB -1.363 17.561 19.000 -0.127 0.000 0.827 232 A HN 0.417 nan 8.150 nan 0.000 0.443 233 T N 0.447 114.944 114.554 -0.096 0.000 2.759 233 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 233 T C 2.139 176.804 174.700 -0.058 0.000 1.042 233 T CA 1.625 63.689 62.100 -0.060 0.000 1.140 233 T CB -0.424 68.431 68.868 -0.020 0.000 0.864 233 T HN 0.594 nan 8.240 nan 0.000 0.455 234 A N 0.918 123.692 122.820 -0.077 0.000 1.969 234 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 234 A C 2.245 179.776 177.584 -0.089 0.000 1.169 234 A CA 1.380 53.381 52.037 -0.061 0.000 0.635 234 A CB -0.603 18.369 19.000 -0.047 0.000 0.810 234 A HN 0.508 nan 8.150 nan 0.000 0.445 235 Q N -1.064 118.653 119.800 -0.137 0.000 2.167 235 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 235 Q C 2.015 177.970 176.000 -0.076 0.000 0.970 235 Q CA 1.389 57.121 55.803 -0.119 0.000 0.855 235 Q CB -0.135 28.515 28.738 -0.146 0.000 0.911 235 Q HN 0.742 nan 8.270 nan 0.000 0.438 236 M N -1.027 118.532 119.600 -0.068 0.000 2.156 236 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 236 M C 2.115 178.398 176.300 -0.029 0.000 1.067 236 M CA 0.828 56.100 55.300 -0.045 0.000 1.131 236 M CB 0.064 32.637 32.600 -0.045 0.000 1.368 236 M HN 0.053 nan 8.290 nan 0.000 0.416 237 V N 0.645 120.542 119.914 -0.028 0.000 2.287 237 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 237 V C 2.260 178.346 176.094 -0.013 0.000 1.053 237 V CA 2.204 64.496 62.300 -0.014 0.000 1.027 237 V CB -0.816 31.002 31.823 -0.008 0.000 0.646 237 V HN 0.543 nan 8.190 nan 0.000 0.447 238 E N 0.250 120.436 120.200 -0.023 0.000 2.077 238 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 238 E C 2.244 178.834 176.600 -0.017 0.000 0.989 238 E CA 1.396 57.784 56.400 -0.021 0.000 0.800 238 E CB -0.214 29.467 29.700 -0.031 0.000 0.746 238 E HN 0.562 nan 8.360 nan 0.000 0.452 239 A N 0.572 123.380 122.820 -0.021 0.000 1.908 239 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 239 A C 2.392 179.972 177.584 -0.006 0.000 1.181 239 A CA 1.613 53.641 52.037 -0.016 0.000 0.627 239 A CB -0.664 18.325 19.000 -0.019 0.000 0.818 239 A HN 0.232 nan 8.150 nan 0.000 0.445 240 V N 0.082 119.994 119.914 -0.003 0.000 2.244 240 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 240 V C 2.558 178.655 176.094 0.005 0.000 1.042 240 V CA 1.924 64.227 62.300 0.005 0.000 1.006 240 V CB -0.813 31.016 31.823 0.010 0.000 0.641 240 V HN 0.574 nan 8.190 nan 0.000 0.446 241 L N -0.466 120.759 121.223 0.003 0.000 2.131 241 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 241 L C 2.187 179.059 176.870 0.003 0.000 1.092 241 L CA 1.586 56.429 54.840 0.004 0.000 0.759 241 L CB -0.516 41.544 42.059 0.003 0.000 0.903 241 L HN 0.300 nan 8.230 nan 0.000 0.435 242 K N -0.529 119.871 120.400 -0.000 0.000 2.372 242 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 242 K C -0.163 176.437 176.600 0.000 0.000 1.022 242 K CA -0.063 56.224 56.287 0.000 0.000 1.125 242 K CB 0.193 32.692 32.500 -0.002 0.000 0.855 242 K HN 0.020 nan 8.250 nan 0.000 0.524 243 D N 2.045 122.446 120.400 0.001 0.000 2.740 243 D HA -0.177 4.463 4.640 -0.000 0.000 0.231 243 D C 0.257 176.557 176.300 0.000 0.000 1.194 243 D CA 0.791 54.792 54.000 0.002 0.000 0.673 243 D CB -0.536 40.266 40.800 0.003 0.000 0.995 243 D HN 0.193 nan 8.370 nan 0.000 0.411 244 K N 0.742 121.141 120.400 -0.003 0.000 2.365 244 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 244 K C 0.506 177.104 176.600 -0.004 0.000 1.042 244 K CA 0.324 56.608 56.287 -0.005 0.000 0.987 244 K CB 0.281 32.776 32.500 -0.010 0.000 0.779 244 K HN 0.132 nan 8.250 nan 0.000 0.484 245 K N 1.365 121.764 120.400 -0.002 0.000 3.239 245 K HA -0.136 4.184 4.320 -0.000 0.000 0.270 245 K C -0.953 175.645 176.600 -0.003 0.000 1.049 245 K CA 0.527 56.813 56.287 -0.000 0.000 0.769 245 K CB -1.419 31.082 32.500 0.001 0.000 1.305 245 K HN 0.128 nan 8.250 nan 0.000 0.469 246 R N -0.073 120.422 120.500 -0.007 0.000 2.490 246 R HA 0.288 4.628 4.340 -0.000 0.000 0.280 246 R C 0.474 176.768 176.300 -0.009 0.000 1.077 246 R CA -0.580 55.512 56.100 -0.012 0.000 1.065 246 R CB 0.629 30.916 30.300 -0.021 0.000 1.003 246 R HN 0.018 nan 8.270 nan 0.000 0.470 247 V N 5.729 125.637 119.914 -0.010 0.000 2.318 247 V HA 0.369 4.489 4.120 -0.000 0.000 0.271 247 V C 0.342 176.426 176.094 -0.017 0.000 1.030 247 V CA -0.215 62.080 62.300 -0.008 0.000 0.844 247 V CB 0.246 32.068 31.823 -0.003 0.000 1.015 247 V HN 0.708 nan 8.190 nan 0.000 0.460 248 M N 5.050 124.638 119.600 -0.021 0.000 2.520 248 M HA 0.715 5.195 4.480 -0.000 0.000 0.280 248 M C -3.208 173.070 176.300 -0.036 0.000 1.232 248 M CA -1.948 53.332 55.300 -0.033 0.000 0.892 248 M CB 2.938 35.515 32.600 -0.038 0.000 1.728 248 M HN 0.146 nan 8.290 nan 0.000 0.475 249 P HA 0.344 nan 4.420 nan 0.000 0.287 249 P C -1.030 176.235 177.300 -0.059 0.000 1.281 249 P CA -0.241 62.819 63.100 -0.065 0.000 0.781 249 P CB 1.313 32.956 31.700 -0.094 0.000 0.903 250 V N 0.239 120.131 119.914 -0.037 0.000 3.181 250 V HA 0.866 4.986 4.120 -0.000 0.000 0.308 250 V C -0.805 175.300 176.094 0.017 0.000 1.214 250 V CA -1.571 60.716 62.300 -0.021 0.000 1.053 250 V CB 1.681 33.506 31.823 0.004 0.000 1.069 250 V HN 0.523 nan 8.190 nan 0.000 0.441 251 A N 1.673 124.521 122.820 0.047 0.000 2.350 251 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 251 A C 0.347 178.140 177.584 0.350 0.000 1.231 251 A CA 0.321 52.453 52.037 0.159 0.000 0.883 251 A CB -0.543 18.534 19.000 0.128 0.000 1.133 251 A HN 2.259 nan 8.150 nan 0.000 0.533 252 A N 2.327 125.348 122.820 0.335 0.000 2.384 252 A HA 0.639 4.959 4.320 -0.000 0.000 0.312 252 A C -0.896 176.662 177.584 -0.043 0.000 1.113 252 A CA -0.580 51.626 52.037 0.282 0.000 0.779 252 A CB 0.652 19.744 19.000 0.153 0.000 1.307 252 A HN 0.938 nan 8.150 nan 0.000 0.436 253 Y N 1.606 121.553 120.300 -0.590 0.000 2.436 253 Y HA 0.490 5.040 4.550 -0.000 0.000 0.336 253 Y C -0.403 175.329 175.900 -0.279 0.000 1.049 253 Y CA -0.015 57.604 58.100 -0.802 0.000 1.294 253 Y CB 0.256 38.209 38.460 -0.845 0.000 1.179 253 Y HN 0.500 nan 8.280 nan 0.000 0.520 254 L N 5.507 126.321 121.223 -0.681 0.000 2.334 254 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 254 L C 0.528 177.075 176.870 -0.540 0.000 1.036 254 L CA -0.526 54.061 54.840 -0.422 0.000 0.807 254 L CB 1.687 43.616 42.059 -0.217 0.000 1.231 254 L HN 0.734 nan 8.230 nan 0.000 0.438 255 T N -2.835 111.561 114.554 -0.264 0.000 3.393 255 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 255 T C 0.702 175.333 174.700 -0.115 0.000 1.004 255 T CA 0.198 62.192 62.100 -0.176 0.000 0.956 255 T CB 0.664 69.492 68.868 -0.066 0.000 1.182 255 T HN 0.963 nan 8.240 nan 0.000 0.497 256 G N 0.858 109.583 108.800 -0.125 0.000 2.738 256 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.195 256 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.195 256 G C -0.115 174.721 174.900 -0.106 0.000 1.001 256 G CA -0.792 44.248 45.100 -0.099 0.000 0.759 256 G HN 0.528 nan 8.290 nan 0.000 0.494 257 Q N -0.443 119.290 119.800 -0.112 0.000 2.386 257 Q HA 0.459 4.799 4.340 -0.000 0.000 0.282 257 Q C 0.624 176.562 176.000 -0.103 0.000 1.050 257 Q CA 0.442 56.132 55.803 -0.189 0.000 0.918 257 Q CB -0.091 28.567 28.738 -0.133 0.000 1.266 257 Q HN 0.556 nan 8.270 nan 0.000 0.423 258 Y N -0.203 120.064 120.300 -0.055 0.000 4.469 258 Y HA -0.307 4.243 4.550 -0.000 0.000 0.220 258 Y C 1.261 177.111 175.900 -0.083 0.000 1.078 258 Y CA 1.265 59.332 58.100 -0.056 0.000 1.881 258 Y CB -1.975 36.459 38.460 -0.043 0.000 1.608 258 Y HN 0.981 nan 8.280 nan 0.000 0.634 259 G N -0.488 108.296 108.800 -0.027 0.000 2.160 259 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 259 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 259 G C -0.156 174.702 174.900 -0.070 0.000 1.008 259 G CA 0.225 45.298 45.100 -0.044 0.000 0.724 259 G HN 0.496 nan 8.290 nan 0.000 0.514 260 L N -0.129 121.042 121.223 -0.087 0.000 2.329 260 L HA 0.693 5.033 4.340 -0.000 0.000 0.279 260 L C -0.022 176.751 176.870 -0.160 0.000 1.014 260 L CA -1.164 53.583 54.840 -0.154 0.000 0.814 260 L CB 2.037 43.941 42.059 -0.259 0.000 1.257 260 L HN 0.173 nan 8.230 nan 0.000 0.424 261 N N 0.721 119.323 118.700 -0.162 0.000 2.242 261 N HA 0.290 5.030 4.740 -0.000 0.000 0.292 261 N C -0.828 174.574 175.510 -0.180 0.000 1.125 261 N CA -0.327 52.614 53.050 -0.181 0.000 0.783 261 N CB 1.602 40.023 38.487 -0.110 0.000 1.558 261 N HN 0.554 nan 8.380 nan 0.000 0.472 262 D N 1.277 121.497 120.400 -0.301 0.000 2.746 262 D HA -0.194 4.446 4.640 -0.000 0.000 0.241 262 D C -1.407 174.922 176.300 0.049 0.000 1.140 262 D CA 1.093 55.023 54.000 -0.117 0.000 0.707 262 D CB -1.108 39.767 40.800 0.126 0.000 1.034 262 D HN 0.567 nan 8.370 nan 0.000 0.423 263 I N 0.509 120.968 120.570 -0.184 0.000 2.785 263 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 263 I C -1.298 174.871 176.117 0.086 0.000 1.446 263 I CA -1.055 60.320 61.300 0.126 0.000 1.028 263 I CB 1.121 39.122 38.000 0.002 0.000 1.349 263 I HN -0.089 nan 8.210 nan 0.000 0.438 264 Y N 6.460 126.996 120.300 0.394 0.000 2.336 264 Y HA 0.531 5.081 4.550 -0.000 0.000 0.335 264 Y C -0.664 175.434 175.900 0.330 0.000 1.046 264 Y CA 0.367 58.663 58.100 0.327 0.000 1.198 264 Y CB 1.183 39.841 38.460 0.330 0.000 1.182 264 Y HN 0.398 nan 8.280 nan 0.000 0.502 265 F N 1.040 121.095 119.950 0.176 0.000 2.631 265 F HA 0.584 5.111 4.527 -0.000 0.000 0.308 265 F C 0.019 175.855 175.800 0.059 0.000 1.097 265 F CA -1.301 56.752 58.000 0.088 0.000 0.952 265 F CB 1.626 40.636 39.000 0.017 0.000 1.307 265 F HN 0.477 nan 8.300 nan 0.000 0.450 266 G N 3.548 112.061 108.800 -0.478 0.000 2.367 266 G HA2 0.502 4.462 3.960 -0.000 0.000 0.282 266 G HA3 0.502 4.462 3.960 -0.000 0.000 0.282 266 G C -1.107 173.637 174.900 -0.260 0.000 1.140 266 G CA 0.288 45.183 45.100 -0.341 0.000 1.088 266 G HN 1.077 nan 8.290 nan 0.000 0.431 267 V N 0.526 120.392 119.914 -0.079 0.000 3.078 267 V HA 0.815 4.935 4.120 -0.000 0.000 0.311 267 V C -2.645 173.437 176.094 -0.020 0.000 1.138 267 V CA -2.916 59.358 62.300 -0.044 0.000 1.007 267 V CB 2.606 34.498 31.823 0.115 0.000 1.045 267 V HN 0.489 nan 8.190 nan 0.000 0.432 268 P HA 0.424 nan 4.420 nan 0.000 0.276 268 P C -0.521 176.793 177.300 0.023 0.000 1.230 268 P CA 0.099 63.189 63.100 -0.017 0.000 0.776 268 P CB 1.554 33.227 31.700 -0.044 0.000 0.888 269 V N 1.335 121.256 119.914 0.012 0.000 3.182 269 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 269 V C -0.694 175.407 176.094 0.012 0.000 1.240 269 V CA -1.253 61.061 62.300 0.023 0.000 1.063 269 V CB 2.110 33.953 31.823 0.035 0.000 1.076 269 V HN 0.285 nan 8.190 nan 0.000 0.446 270 I N 2.145 122.724 120.570 0.015 0.000 2.339 270 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 270 I C -1.088 175.036 176.117 0.012 0.000 0.994 270 I CA -0.550 60.756 61.300 0.010 0.000 1.191 270 I CB 1.599 39.605 38.000 0.009 0.000 1.343 270 I HN 0.498 nan 8.210 nan 0.000 0.458 271 L N 6.906 128.133 121.223 0.007 0.000 2.296 271 L HA 0.851 5.191 4.340 -0.000 0.000 0.286 271 L C 0.035 176.909 176.870 0.006 0.000 1.023 271 L CA 0.313 55.158 54.840 0.009 0.000 0.812 271 L CB 1.310 43.371 42.059 0.002 0.000 1.223 271 L HN 0.665 nan 8.230 nan 0.000 0.421 272 G N 2.182 110.989 108.800 0.010 0.000 2.782 272 G HA2 0.515 4.475 3.960 -0.000 0.000 0.304 272 G HA3 0.515 4.475 3.960 -0.000 0.000 0.304 272 G C 0.201 175.107 174.900 0.011 0.000 1.315 272 G CA -0.054 45.051 45.100 0.008 0.000 0.791 272 G HN 0.759 nan 8.290 nan 0.000 0.519 273 A N -0.912 121.914 122.820 0.009 0.000 2.032 273 A HA 0.142 4.462 4.320 -0.000 0.000 0.221 273 A C 2.241 179.834 177.584 0.015 0.000 1.165 273 A CA 2.563 54.606 52.037 0.011 0.000 0.645 273 A CB -0.734 18.271 19.000 0.008 0.000 0.807 273 A HN 1.538 nan 8.150 nan 0.000 0.453 274 G N -2.183 106.626 108.800 0.015 0.000 3.088 274 G HA2 0.447 4.407 3.960 -0.000 0.000 0.212 274 G HA3 0.447 4.407 3.960 -0.000 0.000 0.212 274 G C 1.017 175.934 174.900 0.029 0.000 1.173 274 G CA 0.675 45.786 45.100 0.018 0.000 0.779 274 G HN 1.561 nan 8.290 nan 0.000 0.540 275 G N -0.587 108.232 108.800 0.032 0.000 2.520 275 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 275 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 275 G C -0.072 174.853 174.900 0.041 0.000 1.161 275 G CA -0.197 44.929 45.100 0.043 0.000 0.946 275 G HN 0.724 nan 8.290 nan 0.000 0.565 276 V N 2.344 122.291 119.914 0.055 0.000 2.421 276 V HA 0.259 4.379 4.120 -0.000 0.000 0.271 276 V C 1.336 177.454 176.094 0.040 0.000 1.031 276 V CA 1.329 63.661 62.300 0.053 0.000 1.032 276 V CB 0.924 32.792 31.823 0.075 0.000 1.009 276 V HN 0.694 nan 8.190 nan 0.000 0.477 277 E N 3.726 123.944 120.200 0.029 0.000 2.400 277 E HA 0.145 4.495 4.350 -0.000 0.000 0.195 277 E C 0.535 177.146 176.600 0.019 0.000 1.012 277 E CA 0.147 56.560 56.400 0.021 0.000 0.875 277 E CB 0.683 30.392 29.700 0.015 0.000 0.859 277 E HN 0.605 nan 8.360 nan 0.000 0.498 278 K N 0.826 121.239 120.400 0.021 0.000 2.600 278 K HA 0.266 4.585 4.320 -0.000 0.000 0.262 278 K C -1.878 174.736 176.600 0.024 0.000 0.935 278 K CA -0.337 55.960 56.287 0.017 0.000 0.866 278 K CB 1.305 33.811 32.500 0.009 0.000 1.354 278 K HN -0.115 nan 8.250 nan 0.000 0.419 279 I N 5.595 126.180 120.570 0.024 0.000 2.315 279 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 279 I C 0.017 176.151 176.117 0.028 0.000 1.006 279 I CA -0.862 60.462 61.300 0.041 0.000 1.265 279 I CB 0.949 38.980 38.000 0.051 0.000 1.387 279 I HN 0.395 nan 8.210 nan 0.000 0.475 280 L N 6.777 128.027 121.223 0.045 0.000 2.371 280 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 280 L C 0.155 177.052 176.870 0.045 0.000 1.124 280 L CA -0.346 54.510 54.840 0.028 0.000 0.816 280 L CB 0.361 42.433 42.059 0.022 0.000 1.129 280 L HN 0.581 nan 8.230 nan 0.000 0.448 281 E N 4.446 124.613 120.200 -0.056 0.000 2.183 281 E HA 0.363 4.713 4.350 -0.000 0.000 0.250 281 E C -0.959 175.587 176.600 -0.089 0.000 0.901 281 E CA -0.383 55.875 56.400 -0.236 0.000 0.741 281 E CB 1.443 30.935 29.700 -0.347 0.000 1.182 281 E HN 0.451 nan 8.360 nan 0.000 0.425 282 L N 3.958 125.231 121.223 0.084 0.000 2.439 282 L HA 0.229 4.569 4.340 -0.000 0.000 0.269 282 L C -1.621 175.315 176.870 0.110 0.000 1.179 282 L CA -1.727 53.136 54.840 0.038 0.000 0.828 282 L CB 0.110 42.053 42.059 -0.193 0.000 1.106 282 L HN 0.281 nan 8.230 nan 0.000 0.467 283 P HA 0.215 nan 4.420 nan 0.000 0.247 283 P C -0.653 176.792 177.300 0.241 0.000 1.756 283 P CA -0.171 63.023 63.100 0.158 0.000 1.117 283 P CB 0.086 31.871 31.700 0.143 0.000 1.869 284 L N 3.049 124.405 121.223 0.222 0.000 2.397 284 L HA 0.171 4.511 4.340 -0.000 0.000 0.271 284 L C 1.455 178.422 176.870 0.161 0.000 1.148 284 L CA -0.564 54.418 54.840 0.236 0.000 0.825 284 L CB 0.150 42.330 42.059 0.201 0.000 1.117 284 L HN 0.289 nan 8.230 nan 0.000 0.456 285 N N 0.588 119.373 118.700 0.142 0.000 2.374 285 N HA 0.007 4.747 4.740 -0.000 0.000 0.284 285 N C 0.576 176.129 175.510 0.072 0.000 1.280 285 N CA -0.515 52.588 53.050 0.087 0.000 0.963 285 N CB 0.283 38.807 38.487 0.063 0.000 1.141 285 N HN 0.620 nan 8.380 nan 0.000 0.565 286 E N -0.419 119.812 120.200 0.051 0.000 2.077 286 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 286 E C 1.103 177.727 176.600 0.041 0.000 0.989 286 E CA 1.222 57.647 56.400 0.041 0.000 0.800 286 E CB -0.039 29.679 29.700 0.029 0.000 0.746 286 E HN 0.670 nan 8.360 nan 0.000 0.452 287 E N 0.599 120.823 120.200 0.040 0.000 2.023 287 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 287 E C 2.131 178.758 176.600 0.046 0.000 1.003 287 E CA 1.608 58.030 56.400 0.037 0.000 0.809 287 E CB -0.174 29.547 29.700 0.034 0.000 0.755 287 E HN 0.353 nan 8.360 nan 0.000 0.449 288 E N 0.384 120.622 120.200 0.063 0.000 2.058 288 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 288 E C 2.119 178.757 176.600 0.064 0.000 0.997 288 E CA 1.063 57.507 56.400 0.073 0.000 0.801 288 E CB -0.059 29.714 29.700 0.122 0.000 0.746 288 E HN 0.176 nan 8.360 nan 0.000 0.450 289 M N 0.322 119.964 119.600 0.071 0.000 2.159 289 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 289 M C 2.383 178.711 176.300 0.046 0.000 1.063 289 M CA 1.202 56.542 55.300 0.066 0.000 1.110 289 M CB -0.941 31.701 32.600 0.069 0.000 1.374 289 M HN 0.155 nan 8.290 nan 0.000 0.411 290 A N 0.178 123.022 122.820 0.039 0.000 1.902 290 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 290 A C 2.283 179.886 177.584 0.032 0.000 1.181 290 A CA 1.254 53.308 52.037 0.029 0.000 0.623 290 A CB -0.830 18.185 19.000 0.026 0.000 0.818 290 A HN 0.468 nan 8.150 nan 0.000 0.443 291 L N -0.924 120.321 121.223 0.036 0.000 2.027 291 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 291 L C 2.623 179.527 176.870 0.056 0.000 1.074 291 L CA 1.362 56.224 54.840 0.037 0.000 0.745 291 L CB -0.518 41.559 42.059 0.029 0.000 0.898 291 L HN 0.508 nan 8.230 nan 0.000 0.433 292 L N 0.027 121.288 121.223 0.063 0.000 2.042 292 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 292 L C 2.100 179.029 176.870 0.098 0.000 1.076 292 L CA 1.829 56.737 54.840 0.113 0.000 0.749 292 L CB -0.284 41.818 42.059 0.071 0.000 0.893 292 L HN 0.353 nan 8.230 nan 0.000 0.432 293 N N -0.451 118.270 118.700 0.035 0.000 2.244 293 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 293 N C 1.855 177.372 175.510 0.012 0.000 1.016 293 N CA 1.004 54.050 53.050 -0.005 0.000 0.866 293 N CB -0.189 38.294 38.487 -0.006 0.000 0.980 293 N HN 0.475 nan 8.380 nan 0.000 0.430 294 A N 0.274 123.116 122.820 0.036 0.000 1.873 294 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 294 A C 2.272 179.895 177.584 0.066 0.000 1.186 294 A CA 1.629 53.689 52.037 0.038 0.000 0.616 294 A CB -0.882 18.138 19.000 0.033 0.000 0.823 294 A HN 0.269 nan 8.150 nan 0.000 0.442 295 S N -0.372 115.398 115.700 0.116 0.000 2.368 295 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 295 S C 2.178 176.949 174.600 0.284 0.000 1.030 295 S CA 1.585 59.901 58.200 0.193 0.000 0.999 295 S CB -0.491 62.851 63.200 0.237 0.000 0.844 295 S HN 0.819 nan 8.310 nan 0.000 0.459 296 A N 1.168 124.101 122.820 0.188 0.000 1.933 296 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 296 A C 2.127 179.701 177.584 -0.016 0.000 1.175 296 A CA 1.935 53.926 52.037 -0.077 0.000 0.628 296 A CB -0.682 18.084 19.000 -0.391 0.000 0.814 296 A HN 0.637 nan 8.150 nan 0.000 0.444 297 K N -0.417 119.983 120.400 0.000 0.000 2.097 297 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 297 K C 2.137 178.751 176.600 0.023 0.000 1.050 297 K CA 1.088 57.375 56.287 -0.001 0.000 0.938 297 K CB -0.300 32.199 32.500 -0.001 0.000 0.718 297 K HN 0.386 nan 8.250 nan 0.000 0.442 298 A N 0.527 123.379 122.820 0.052 0.000 1.858 298 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 298 A C 2.217 179.840 177.584 0.065 0.000 1.190 298 A CA 1.695 53.764 52.037 0.053 0.000 0.617 298 A CB -0.740 18.297 19.000 0.061 0.000 0.827 298 A HN 0.147 nan 8.150 nan 0.000 0.443 299 V N 0.235 120.220 119.914 0.118 0.000 2.287 299 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 299 V C 2.672 178.805 176.094 0.064 0.000 1.053 299 V CA 2.429 64.809 62.300 0.133 0.000 1.027 299 V CB -0.906 31.084 31.823 0.278 0.000 0.646 299 V HN 0.649 nan 8.190 nan 0.000 0.447 300 R N 1.094 121.613 120.500 0.032 0.000 2.103 300 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 300 R C 2.143 178.432 176.300 -0.019 0.000 1.142 300 R CA 1.994 58.085 56.100 -0.015 0.000 0.960 300 R CB -0.994 29.286 30.300 -0.033 0.000 0.858 300 R HN 0.469 nan 8.270 nan 0.000 0.439 301 A N -0.593 122.225 122.820 -0.003 0.000 1.877 301 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 301 A C 2.276 179.855 177.584 -0.008 0.000 1.186 301 A CA 2.315 54.348 52.037 -0.005 0.000 0.620 301 A CB -1.367 17.636 19.000 0.003 0.000 0.822 301 A HN 0.653 nan 8.150 nan 0.000 0.443 302 T N -2.291 112.264 114.554 0.002 0.000 2.821 302 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 302 T C 1.723 176.409 174.700 -0.023 0.000 1.046 302 T CA 1.467 63.567 62.100 0.000 0.000 1.139 302 T CB -0.422 68.458 68.868 0.019 0.000 0.871 302 T HN 0.111 nan 8.240 nan 0.000 0.454 303 L N 1.824 123.020 121.223 -0.046 0.000 2.083 303 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 303 L C 2.086 178.893 176.870 -0.105 0.000 1.083 303 L CA 1.713 56.481 54.840 -0.120 0.000 0.752 303 L CB -0.769 41.181 42.059 -0.181 0.000 0.899 303 L HN 0.216 nan 8.230 nan 0.000 0.433 304 D N -1.518 118.843 120.400 -0.064 0.000 2.144 304 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 304 D C 1.981 178.261 176.300 -0.033 0.000 0.978 304 D CA 1.712 55.684 54.000 -0.046 0.000 0.833 304 D CB -0.047 40.735 40.800 -0.030 0.000 0.961 304 D HN 0.330 nan 8.370 nan 0.000 0.470 305 T N 1.674 116.213 114.554 -0.025 0.000 2.708 305 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 305 T C 1.949 176.640 174.700 -0.015 0.000 1.037 305 T CA 0.539 62.630 62.100 -0.015 0.000 1.146 305 T CB -0.343 68.521 68.868 -0.008 0.000 0.865 305 T HN 0.030 nan 8.240 nan 0.000 0.435 306 L N 1.573 122.782 121.223 -0.024 0.000 1.955 306 L HA -0.082 4.258 4.340 -0.000 0.000 0.213 306 L C 2.140 179.001 176.870 -0.016 0.000 1.072 306 L CA 1.902 56.731 54.840 -0.019 0.000 0.755 306 L CB -0.619 41.421 42.059 -0.031 0.000 0.888 306 L HN 0.078 nan 8.230 nan 0.000 0.432 307 K N -0.476 119.904 120.400 -0.034 0.000 2.362 307 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 307 K C 1.485 178.082 176.600 -0.004 0.000 1.045 307 K CA 1.284 57.561 56.287 -0.016 0.000 0.936 307 K CB -0.354 32.127 32.500 -0.031 0.000 0.747 307 K HN 0.627 nan 8.250 nan 0.000 0.467 308 S N -0.192 115.503 115.700 -0.008 0.000 2.582 308 S HA 0.220 4.690 4.470 -0.000 0.000 0.234 308 S C 0.543 175.144 174.600 0.001 0.000 0.961 308 S CA -0.585 57.613 58.200 -0.002 0.000 0.953 308 S CB -0.038 63.159 63.200 -0.005 0.000 0.800 308 S HN 0.030 nan 8.310 nan 0.000 0.471 309 L N 0.000 121.224 121.223 0.002 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.843 54.840 0.005 0.000 0.813 309 L CB 0.000 42.062 42.059 0.006 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502