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 1rzp_1_C DATA FIRST_RESID 4 DATA SEQUENCE AAPVDISTLP RVKVDLVKPP FVHAHDQVAK TGPRVVEFTM TIEEKKLVID DATA SEQUENCE REGTEIHAMT FNGSVPGPLM VVHENDYVEL RLINPDTNTL LHNIDFHAAT DATA SEQUENCE GALGGGALTQ VNPGEETTLR FKATKPGVFV YHCAPEGMVP WHVTSGMNGA DATA SEQUENCE IMVLPRDGLK DEKGQPLTYD KIYYVGEQDF YVPKDEAGNY KKYETPGEAY DATA SEQUENCE EDAVKAMRTL TPTHIVFNGA VGALTGDHAL TAAVGERVLV VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFRNP PDLDQETWLI PGGTAGAAFY TFRQPGVYAY DATA SEQUENCE VNHNLIEAFE LGAAGHFKVT GEWNDDLMTS VV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.591 177.584 0.011 0.000 1.274 4 A CA 0.000 52.044 52.037 0.011 0.000 0.836 4 A CB 0.000 19.005 19.000 0.009 0.000 0.831 5 A N 1.894 124.720 122.820 0.010 0.000 2.406 5 A HA 0.563 4.881 4.320 -0.003 0.000 0.243 5 A C -1.489 176.101 177.584 0.011 0.000 1.082 5 A CA -0.237 51.805 52.037 0.008 0.000 0.786 5 A CB -0.692 18.312 19.000 0.006 0.000 1.029 5 A HN 0.410 nan 8.150 nan 0.000 0.495 6 P HA 0.358 nan 4.420 nan 0.000 0.274 6 P C -0.975 176.330 177.300 0.008 0.000 1.237 6 P CA -0.268 62.837 63.100 0.008 0.000 0.793 6 P CB 0.808 32.508 31.700 0.001 0.000 0.977 7 V N 2.243 122.164 119.914 0.012 0.000 2.407 7 V HA 0.082 4.200 4.120 -0.003 0.000 0.278 7 V C 0.411 176.492 176.094 -0.021 0.000 1.037 7 V CA -0.292 62.015 62.300 0.012 0.000 0.900 7 V CB 0.936 32.788 31.823 0.050 0.000 0.983 7 V HN 0.579 nan 8.190 nan 0.000 0.459 8 D N 4.102 124.485 120.400 -0.028 0.000 2.359 8 D HA 0.121 4.759 4.640 -0.003 0.000 0.250 8 D C 0.726 176.974 176.300 -0.086 0.000 1.264 8 D CA 0.168 54.138 54.000 -0.050 0.000 0.911 8 D CB 0.777 41.556 40.800 -0.036 0.000 1.056 8 D HN 0.533 nan 8.370 nan 0.000 0.499 9 I N 2.552 123.037 120.570 -0.142 0.000 3.251 9 I HA -0.161 4.007 4.170 -0.003 0.000 0.277 9 I C 1.837 177.845 176.117 -0.182 0.000 1.268 9 I CA 0.404 61.559 61.300 -0.242 0.000 1.449 9 I CB 0.152 37.910 38.000 -0.402 0.000 1.083 9 I HN 0.374 nan 8.210 nan 0.000 0.464 10 S N -0.567 115.060 115.700 -0.120 0.000 2.474 10 S HA -0.167 4.301 4.470 -0.003 0.000 0.235 10 S C 1.923 176.477 174.600 -0.076 0.000 0.997 10 S CA 1.331 59.476 58.200 -0.092 0.000 0.949 10 S CB -0.992 62.168 63.200 -0.067 0.000 0.766 10 S HN 0.600 nan 8.310 nan 0.000 0.517 11 T N -0.600 113.912 114.554 -0.071 0.000 3.067 11 T HA 0.272 4.620 4.350 -0.003 0.000 0.261 11 T C 0.490 175.160 174.700 -0.050 0.000 1.110 11 T CA -0.210 61.859 62.100 -0.051 0.000 1.113 11 T CB -0.585 68.260 68.868 -0.038 0.000 0.917 11 T HN 0.216 nan 8.240 nan 0.000 0.499 12 L N 2.911 124.093 121.223 -0.068 0.000 2.416 12 L HA 0.377 4.715 4.340 -0.003 0.000 0.272 12 L C -2.083 174.757 176.870 -0.050 0.000 1.161 12 L CA -1.764 53.045 54.840 -0.052 0.000 0.845 12 L CB 0.170 42.189 42.059 -0.066 0.000 1.119 12 L HN 0.042 nan 8.230 nan 0.000 0.464 13 P HA 0.278 nan 4.420 nan 0.000 0.272 13 P C -0.975 176.300 177.300 -0.042 0.000 1.230 13 P CA -0.333 62.745 63.100 -0.036 0.000 0.788 13 P CB 0.622 32.306 31.700 -0.027 0.000 0.949 14 R N 0.371 120.841 120.500 -0.051 0.000 2.740 14 R HA 0.750 5.087 4.340 -0.003 0.000 0.282 14 R C -1.340 174.917 176.300 -0.071 0.000 0.969 14 R CA -1.035 55.027 56.100 -0.065 0.000 0.918 14 R CB 2.163 32.420 30.300 -0.072 0.000 1.175 14 R HN 0.238 nan 8.270 nan 0.000 0.464 15 V N 2.434 122.290 119.914 -0.097 0.000 2.760 15 V HA 0.474 4.592 4.120 -0.003 0.000 0.309 15 V C -1.413 174.571 176.094 -0.184 0.000 1.077 15 V CA -0.783 61.450 62.300 -0.112 0.000 0.910 15 V CB 2.042 33.812 31.823 -0.089 0.000 1.008 15 V HN 0.583 nan 8.190 nan 0.000 0.424 16 K N 4.580 124.877 120.400 -0.172 0.000 2.156 16 K HA 0.720 5.038 4.320 -0.003 0.000 0.271 16 K C -1.333 175.104 176.600 -0.272 0.000 0.995 16 K CA -0.315 55.838 56.287 -0.223 0.000 0.890 16 K CB 1.747 34.163 32.500 -0.141 0.000 1.073 16 K HN 0.514 nan 8.250 nan 0.000 0.454 17 V N 3.893 123.555 119.914 -0.420 0.000 2.513 17 V HA 0.339 4.457 4.120 -0.003 0.000 0.299 17 V C -0.883 175.064 176.094 -0.245 0.000 1.035 17 V CA -0.858 61.176 62.300 -0.444 0.000 0.889 17 V CB 1.895 33.183 31.823 -0.892 0.000 0.988 17 V HN 0.776 nan 8.190 nan 0.000 0.440 18 D N 4.777 125.094 120.400 -0.138 0.000 2.427 18 D HA 0.420 5.058 4.640 -0.003 0.000 0.226 18 D C -0.102 176.221 176.300 0.037 0.000 1.076 18 D CA -0.131 53.854 54.000 -0.024 0.000 0.849 18 D CB 1.797 42.602 40.800 0.008 0.000 1.052 18 D HN 0.307 nan 8.370 nan 0.000 0.515 19 L N 1.508 122.787 121.223 0.093 0.000 2.452 19 L HA 0.283 4.621 4.340 -0.003 0.000 0.267 19 L C 0.618 177.609 176.870 0.203 0.000 1.188 19 L CA -0.369 54.589 54.840 0.196 0.000 0.821 19 L CB 0.743 42.933 42.059 0.218 0.000 1.102 19 L HN 0.159 nan 8.230 nan 0.000 0.470 20 V N -0.745 119.325 119.914 0.259 0.000 3.001 20 V HA 0.477 4.595 4.120 -0.003 0.000 0.314 20 V C -0.398 175.850 176.094 0.256 0.000 1.099 20 V CA -1.231 61.208 62.300 0.232 0.000 0.989 20 V CB 1.720 33.689 31.823 0.243 0.000 1.040 20 V HN 0.696 nan 8.190 nan 0.000 0.434 21 K N 2.631 123.174 120.400 0.239 0.000 2.350 21 K HA 0.402 4.720 4.320 -0.003 0.000 0.279 21 K C -2.422 174.354 176.600 0.293 0.000 1.027 21 K CA -1.358 55.071 56.287 0.237 0.000 0.969 21 K CB 0.902 33.519 32.500 0.196 0.000 0.954 21 K HN 0.587 nan 8.250 nan 0.000 0.474 22 P HA 0.002 nan 4.420 nan 0.000 0.271 22 P C -2.208 175.090 177.300 -0.002 0.000 1.233 22 P CA -1.037 62.130 63.100 0.112 0.000 0.789 22 P CB 0.304 32.010 31.700 0.010 0.000 0.951 23 P HA -0.012 nan 4.420 nan 0.000 0.245 23 P C -0.205 177.009 177.300 -0.144 0.000 1.212 23 P CA 0.571 63.504 63.100 -0.278 0.000 0.774 23 P CB 0.023 31.435 31.700 -0.479 0.000 0.999 24 F N 0.197 120.270 119.950 0.205 0.000 2.440 24 F HA 0.210 4.735 4.527 -0.004 0.000 0.323 24 F C 1.178 177.080 175.800 0.171 0.000 1.192 24 F CA -0.362 57.753 58.000 0.192 0.000 1.252 24 F CB 0.202 39.299 39.000 0.160 0.000 1.214 24 F HN -0.345 nan 8.300 nan 0.000 0.578 25 V N 0.111 120.219 119.914 0.323 0.000 2.656 25 V HA 0.257 4.375 4.120 -0.003 0.000 0.307 25 V C -0.494 175.729 176.094 0.216 0.000 1.051 25 V CA -1.183 61.235 62.300 0.197 0.000 0.893 25 V CB 1.555 33.431 31.823 0.089 0.000 0.999 25 V HN 0.841 nan 8.190 nan 0.000 0.426 26 H N 2.458 121.675 119.070 0.245 0.000 2.822 26 H HA 0.582 5.136 4.556 -0.004 0.000 0.373 26 H C 0.354 175.861 175.328 0.297 0.000 1.223 26 H CA 0.294 56.480 56.048 0.231 0.000 1.436 26 H CB 0.415 30.303 29.762 0.211 0.000 1.439 26 H HN 0.929 nan 8.280 nan 0.000 0.618 27 A N 2.867 125.924 122.820 0.395 0.000 2.540 27 A HA 0.322 4.640 4.320 -0.003 0.000 0.239 27 A C -0.002 177.816 177.584 0.391 0.000 1.061 27 A CA 0.577 52.778 52.037 0.273 0.000 0.758 27 A CB -0.589 18.513 19.000 0.170 0.000 0.991 27 A HN 1.088 nan 8.150 nan 0.000 0.502 28 H N -0.159 118.988 119.070 0.129 0.000 2.950 28 H HA 0.471 5.026 4.556 -0.003 0.000 0.307 28 H C -2.069 173.327 175.328 0.113 0.000 1.403 28 H CA -1.029 55.102 56.048 0.139 0.000 1.145 28 H CB 0.711 30.526 29.762 0.088 0.000 1.844 28 H HN 0.521 nan 8.280 nan 0.000 0.515 29 D N 0.889 121.410 120.400 0.202 0.000 2.248 29 D HA 0.174 4.812 4.640 -0.003 0.000 0.246 29 D C 0.760 177.218 176.300 0.265 0.000 1.027 29 D CA -0.558 53.498 54.000 0.094 0.000 0.853 29 D CB 3.125 43.965 40.800 0.066 0.000 1.243 29 D HN 0.536 nan 8.370 nan 0.000 0.462 30 Q N 0.081 119.931 119.800 0.083 0.000 1.994 30 Q HA 0.028 4.366 4.340 -0.003 0.000 0.198 30 Q C 0.442 176.550 176.000 0.181 0.000 0.976 30 Q CA 0.781 56.644 55.803 0.101 0.000 0.828 30 Q CB 0.271 28.892 28.738 -0.194 0.000 0.894 30 Q HN 0.252 nan 8.270 nan 0.000 0.432 31 V N 1.875 121.804 119.914 0.025 0.000 2.432 31 V HA 0.260 4.378 4.120 -0.003 0.000 0.271 31 V C -0.063 175.958 176.094 -0.123 0.000 1.046 31 V CA -0.627 61.653 62.300 -0.033 0.000 0.945 31 V CB 0.759 32.545 31.823 -0.062 0.000 0.992 31 V HN 0.274 nan 8.190 nan 0.000 0.471 32 A N 5.151 127.776 122.820 -0.325 0.000 2.540 32 A HA 0.191 4.508 4.320 -0.003 0.000 0.239 32 A C 1.010 178.457 177.584 -0.229 0.000 1.061 32 A CA 0.162 51.887 52.037 -0.519 0.000 0.758 32 A CB 0.012 18.636 19.000 -0.626 0.000 0.991 32 A HN 0.920 nan 8.150 nan 0.000 0.502 33 K N 0.516 120.815 120.400 -0.168 0.000 2.358 33 K HA 0.108 4.426 4.320 -0.003 0.000 0.197 33 K C 0.307 176.860 176.600 -0.079 0.000 1.025 33 K CA 0.873 57.102 56.287 -0.096 0.000 1.104 33 K CB 0.252 32.715 32.500 -0.063 0.000 0.855 33 K HN 0.939 nan 8.250 nan 0.000 0.531 34 T N -3.785 110.712 114.554 -0.096 0.000 2.787 34 T HA 0.534 4.882 4.350 -0.003 0.000 0.297 34 T C 0.432 175.091 174.700 -0.068 0.000 1.221 34 T CA -0.908 61.153 62.100 -0.064 0.000 1.006 34 T CB 1.592 70.433 68.868 -0.045 0.000 1.328 34 T HN 0.022 nan 8.240 nan 0.000 0.509 35 G N 0.188 108.964 108.800 -0.040 0.000 2.535 35 G HA2 0.610 4.568 3.960 -0.003 0.000 0.282 35 G HA3 0.610 4.568 3.960 -0.003 0.000 0.282 35 G C -2.604 172.289 174.900 -0.011 0.000 1.350 35 G CA -1.574 43.510 45.100 -0.027 0.000 1.039 35 G HN 0.709 nan 8.290 nan 0.000 0.509 36 P HA 0.160 nan 4.420 nan 0.000 0.266 36 P C -0.264 177.071 177.300 0.059 0.000 1.193 36 P CA 0.553 63.679 63.100 0.043 0.000 0.770 36 P CB 0.471 32.211 31.700 0.066 0.000 0.836 37 R N 0.828 121.374 120.500 0.076 0.000 2.799 37 R HA 0.549 4.887 4.340 -0.003 0.000 0.270 37 R C -1.365 174.988 176.300 0.088 0.000 1.010 37 R CA -1.164 54.971 56.100 0.057 0.000 0.916 37 R CB 1.701 32.011 30.300 0.018 0.000 1.228 37 R HN 0.114 nan 8.270 nan 0.000 0.469 38 V N 2.748 122.679 119.914 0.029 0.000 2.348 38 V HA 0.199 4.317 4.120 -0.003 0.000 0.270 38 V C -0.240 175.824 176.094 -0.051 0.000 1.037 38 V CA -0.501 61.804 62.300 0.008 0.000 0.872 38 V CB 1.353 33.133 31.823 -0.072 0.000 1.002 38 V HN 0.400 nan 8.190 nan 0.000 0.464 39 V N 5.620 125.496 119.914 -0.063 0.000 2.406 39 V HA 0.308 4.426 4.120 -0.003 0.000 0.272 39 V C 0.302 176.232 176.094 -0.273 0.000 1.043 39 V CA -0.662 61.523 62.300 -0.191 0.000 0.915 39 V CB 1.111 32.843 31.823 -0.152 0.000 0.988 39 V HN 0.868 nan 8.190 nan 0.000 0.466 40 E N 4.725 124.707 120.200 -0.362 0.000 2.200 40 E HA 0.553 4.901 4.350 -0.003 0.000 0.283 40 E C -1.315 175.020 176.600 -0.442 0.000 1.015 40 E CA -0.152 56.084 56.400 -0.273 0.000 0.819 40 E CB 1.242 30.840 29.700 -0.171 0.000 1.081 40 E HN 0.528 nan 8.360 nan 0.000 0.397 41 F N 0.613 120.513 119.950 -0.084 0.000 2.577 41 F HA 0.432 4.957 4.527 -0.003 0.000 0.318 41 F C 0.191 175.968 175.800 -0.039 0.000 1.065 41 F CA -0.696 57.261 58.000 -0.072 0.000 0.929 41 F CB 2.454 41.408 39.000 -0.076 0.000 1.237 41 F HN 0.141 nan 8.300 nan 0.000 0.468 42 T N 3.584 118.248 114.554 0.182 0.000 2.928 42 T HA 0.605 4.953 4.350 -0.003 0.000 0.296 42 T C -0.691 174.080 174.700 0.119 0.000 1.000 42 T CA -0.622 61.547 62.100 0.115 0.000 0.989 42 T CB 1.145 70.054 68.868 0.069 0.000 1.005 42 T HN 0.397 nan 8.240 nan 0.000 0.442 43 M N 2.331 121.996 119.600 0.109 0.000 2.393 43 M HA 0.421 4.899 4.480 -0.003 0.000 0.299 43 M C -0.715 175.662 176.300 0.129 0.000 1.103 43 M CA -0.718 54.657 55.300 0.124 0.000 0.910 43 M CB 2.621 35.291 32.600 0.117 0.000 1.659 43 M HN 0.440 nan 8.290 nan 0.000 0.445 44 T N 3.725 118.350 114.554 0.118 0.000 2.770 44 T HA 0.556 4.904 4.350 -0.003 0.000 0.283 44 T C 0.052 174.788 174.700 0.061 0.000 0.988 44 T CA -0.495 61.655 62.100 0.083 0.000 0.957 44 T CB 0.670 69.574 68.868 0.060 0.000 0.930 44 T HN 0.444 nan 8.240 nan 0.000 0.443 45 I N 3.109 123.686 120.570 0.012 0.000 2.588 45 I HA 0.210 4.378 4.170 -0.003 0.000 0.283 45 I C 0.741 176.784 176.117 -0.124 0.000 1.119 45 I CA 0.145 61.363 61.300 -0.136 0.000 1.419 45 I CB 0.501 38.340 38.000 -0.268 0.000 1.394 45 I HN 0.616 nan 8.210 nan 0.000 0.562 46 E N 6.292 126.396 120.200 -0.161 0.000 2.281 46 E HA 0.290 4.638 4.350 -0.003 0.000 0.266 46 E C -1.235 175.293 176.600 -0.120 0.000 0.893 46 E CA -0.641 55.700 56.400 -0.098 0.000 0.798 46 E CB 1.172 30.848 29.700 -0.040 0.000 1.245 46 E HN 0.532 nan 8.360 nan 0.000 0.410 47 E N 4.342 124.492 120.200 -0.083 0.000 2.229 47 E HA 0.256 4.604 4.350 -0.003 0.000 0.283 47 E C -0.704 175.890 176.600 -0.010 0.000 1.030 47 E CA -0.168 56.199 56.400 -0.055 0.000 0.836 47 E CB 1.094 30.790 29.700 -0.006 0.000 1.068 47 E HN 0.401 nan 8.360 nan 0.000 0.401 48 K N 1.686 122.078 120.400 -0.013 0.000 2.568 48 K HA 0.398 4.716 4.320 -0.003 0.000 0.273 48 K C -1.055 175.510 176.600 -0.059 0.000 0.951 48 K CA -1.073 55.206 56.287 -0.014 0.000 0.854 48 K CB 1.457 33.939 32.500 -0.029 0.000 1.424 48 K HN 0.075 nan 8.250 nan 0.000 0.427 49 K N 1.139 121.479 120.400 -0.101 0.000 2.326 49 K HA 0.315 4.632 4.320 -0.003 0.000 0.275 49 K C -0.767 175.738 176.600 -0.159 0.000 1.018 49 K CA -0.592 55.571 56.287 -0.207 0.000 0.962 49 K CB 0.514 32.882 32.500 -0.221 0.000 0.953 49 K HN 0.477 nan 8.250 nan 0.000 0.475 50 L N 2.293 123.397 121.223 -0.198 0.000 2.464 50 L HA 0.297 4.634 4.340 -0.003 0.000 0.266 50 L C -1.353 175.387 176.870 -0.216 0.000 0.965 50 L CA -0.699 54.035 54.840 -0.177 0.000 0.833 50 L CB 2.095 44.053 42.059 -0.169 0.000 1.296 50 L HN 0.314 nan 8.230 nan 0.000 0.405 51 V N 6.323 126.137 119.914 -0.167 0.000 2.432 51 V HA 0.208 4.326 4.120 -0.003 0.000 0.271 51 V C 1.243 177.224 176.094 -0.189 0.000 1.046 51 V CA 0.211 62.410 62.300 -0.169 0.000 0.945 51 V CB 0.968 32.725 31.823 -0.109 0.000 0.992 51 V HN 0.811 nan 8.190 nan 0.000 0.471 52 I N 0.617 121.025 120.570 -0.271 0.000 3.968 52 I HA 0.405 4.573 4.170 -0.003 0.000 0.328 52 I C 0.241 176.264 176.117 -0.157 0.000 1.290 52 I CA -0.066 61.070 61.300 -0.273 0.000 1.163 52 I CB 0.421 38.081 38.000 -0.567 0.000 1.024 52 I HN 0.663 nan 8.210 nan 0.000 0.413 53 D N -0.220 120.117 120.400 -0.106 0.000 2.664 53 D HA 0.293 4.931 4.640 -0.003 0.000 0.292 53 D C 0.420 176.721 176.300 0.002 0.000 1.214 53 D CA -0.898 53.107 54.000 0.007 0.000 0.932 53 D CB 0.893 41.777 40.800 0.139 0.000 1.420 53 D HN -0.159 nan 8.370 nan 0.000 0.471 54 R N -0.899 119.615 120.500 0.023 0.000 2.280 54 R HA 0.053 4.391 4.340 -0.003 0.000 0.207 54 R C 0.397 176.711 176.300 0.023 0.000 1.043 54 R CA 0.837 56.946 56.100 0.016 0.000 1.006 54 R CB 0.020 30.330 30.300 0.018 0.000 0.885 54 R HN 0.418 nan 8.270 nan 0.000 0.467 55 E N -0.693 119.533 120.200 0.043 0.000 2.489 55 E HA 0.114 4.462 4.350 -0.003 0.000 0.193 55 E C 0.881 177.503 176.600 0.036 0.000 1.057 55 E CA 0.513 56.943 56.400 0.050 0.000 0.866 55 E CB 0.736 30.489 29.700 0.090 0.000 0.916 55 E HN 0.397 nan 8.360 nan 0.000 0.500 56 G N 0.507 109.312 108.800 0.009 0.000 2.141 56 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.242 56 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.242 56 G C 0.419 175.295 174.900 -0.040 0.000 0.982 56 G CA 0.289 45.378 45.100 -0.018 0.000 0.662 56 G HN 0.264 nan 8.290 nan 0.000 0.527 57 T N 0.767 115.296 114.554 -0.042 0.000 2.908 57 T HA 0.382 4.730 4.350 -0.003 0.000 0.301 57 T C 0.233 174.805 174.700 -0.213 0.000 1.019 57 T CA 0.957 62.989 62.100 -0.113 0.000 1.152 57 T CB 1.522 70.257 68.868 -0.222 0.000 0.966 57 T HN 0.488 nan 8.240 nan 0.000 0.540 58 E N 2.181 122.265 120.200 -0.194 0.000 2.256 58 E HA 0.663 5.011 4.350 -0.003 0.000 0.267 58 E C -0.529 175.921 176.600 -0.250 0.000 0.892 58 E CA -0.863 55.402 56.400 -0.225 0.000 0.775 58 E CB 1.094 30.695 29.700 -0.166 0.000 1.207 58 E HN 0.684 nan 8.360 nan 0.000 0.420 59 I N -1.003 119.382 120.570 -0.310 0.000 3.174 59 I HA 0.456 4.624 4.170 -0.003 0.000 0.313 59 I C -0.798 175.153 176.117 -0.277 0.000 1.155 59 I CA -1.013 60.129 61.300 -0.264 0.000 0.977 59 I CB 2.208 39.973 38.000 -0.393 0.000 1.248 59 I HN 0.470 nan 8.210 nan 0.000 0.453 60 H N 2.812 121.826 119.070 -0.093 0.000 2.818 60 H HA 0.523 5.077 4.556 -0.003 0.000 0.269 60 H C -0.118 175.119 175.328 -0.151 0.000 1.277 60 H CA -0.251 55.745 56.048 -0.086 0.000 1.290 60 H CB 1.127 30.869 29.762 -0.033 0.000 1.479 60 H HN 0.769 nan 8.280 nan 0.000 0.507 61 A N 4.205 126.972 122.820 -0.087 0.000 2.371 61 A HA 0.405 4.723 4.320 -0.003 0.000 0.257 61 A C 0.367 177.880 177.584 -0.118 0.000 1.089 61 A CA -0.324 51.653 52.037 -0.100 0.000 0.794 61 A CB 0.394 19.342 19.000 -0.087 0.000 1.029 61 A HN 0.705 nan 8.150 nan 0.000 0.488 62 M N 2.819 122.320 119.600 -0.165 0.000 2.078 62 M HA 0.331 4.809 4.480 -0.003 0.000 0.320 62 M C 0.004 176.158 176.300 -0.244 0.000 0.969 62 M CA -0.209 54.943 55.300 -0.248 0.000 0.929 62 M CB 1.742 34.143 32.600 -0.332 0.000 1.504 62 M HN 0.879 nan 8.290 nan 0.000 0.419 63 T N -0.579 113.822 114.554 -0.256 0.000 2.930 63 T HA 0.705 5.053 4.350 -0.003 0.000 0.290 63 T C -0.831 173.712 174.700 -0.262 0.000 1.052 63 T CA -0.648 61.340 62.100 -0.187 0.000 1.017 63 T CB 1.411 70.252 68.868 -0.045 0.000 1.137 63 T HN 0.275 nan 8.240 nan 0.000 0.511 64 F N 2.124 122.087 119.950 0.022 0.000 2.361 64 F HA 0.479 5.004 4.527 -0.003 0.000 0.364 64 F C 1.006 176.844 175.800 0.062 0.000 1.120 64 F CA -0.630 57.396 58.000 0.044 0.000 1.102 64 F CB 0.492 39.575 39.000 0.139 0.000 1.183 64 F HN 0.791 nan 8.300 nan 0.000 0.476 65 N N 2.287 121.107 118.700 0.201 0.000 2.829 65 N HA -0.191 4.547 4.740 -0.003 0.000 0.250 65 N C 1.011 176.586 175.510 0.107 0.000 1.090 65 N CA 1.299 54.438 53.050 0.148 0.000 0.781 65 N CB -1.113 37.482 38.487 0.179 0.000 1.124 65 N HN 1.061 nan 8.380 nan 0.000 0.559 66 G N -2.355 106.487 108.800 0.070 0.000 2.179 66 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.260 66 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.260 66 G C 0.021 174.950 174.900 0.049 0.000 0.977 66 G CA 1.141 46.268 45.100 0.044 0.000 0.641 66 G HN 1.558 nan 8.290 nan 0.000 0.533 67 S N -1.501 114.248 115.700 0.081 0.000 2.599 67 S HA 0.828 5.296 4.470 -0.003 0.000 0.294 67 S C -0.789 173.859 174.600 0.081 0.000 1.094 67 S CA -0.432 57.813 58.200 0.075 0.000 0.931 67 S CB 3.147 66.404 63.200 0.095 0.000 1.093 67 S HN 1.073 nan 8.310 nan 0.000 0.488 68 V N 3.211 123.156 119.914 0.052 0.000 2.409 68 V HA 0.536 4.654 4.120 -0.003 0.000 0.290 68 V C -2.162 173.924 176.094 -0.014 0.000 1.017 68 V CA -1.671 60.656 62.300 0.045 0.000 0.841 68 V CB 1.505 33.377 31.823 0.081 0.000 1.003 68 V HN 0.873 nan 8.190 nan 0.000 0.426 69 P HA 0.266 nan 4.420 nan 0.000 0.279 69 P C 0.320 177.694 177.300 0.123 0.000 1.282 69 P CA -0.046 63.057 63.100 0.007 0.000 0.788 69 P CB 1.030 32.682 31.700 -0.080 0.000 1.139 70 G N 0.137 109.060 108.800 0.205 0.000 2.667 70 G HA2 0.306 4.264 3.960 -0.003 0.000 0.250 70 G HA3 0.306 4.264 3.960 -0.003 0.000 0.250 70 G C -2.246 172.852 174.900 0.329 0.000 1.212 70 G CA -1.011 44.286 45.100 0.329 0.000 0.874 70 G HN 0.428 nan 8.290 nan 0.000 0.561 71 P HA 0.105 nan 4.420 nan 0.000 0.272 71 P C -0.418 177.044 177.300 0.270 0.000 1.223 71 P CA -0.487 62.802 63.100 0.314 0.000 0.784 71 P CB 1.174 33.039 31.700 0.274 0.000 0.923 72 L N 2.903 124.235 121.223 0.181 0.000 2.319 72 L HA 0.295 4.633 4.340 -0.003 0.000 0.280 72 L C 0.117 177.044 176.870 0.095 0.000 1.099 72 L CA 0.082 54.878 54.840 -0.074 0.000 0.828 72 L CB -0.025 41.880 42.059 -0.257 0.000 1.150 72 L HN 0.297 nan 8.230 nan 0.000 0.442 73 M N 5.093 124.721 119.600 0.046 0.000 2.300 73 M HA 0.528 5.005 4.480 -0.003 0.000 0.348 73 M C -1.013 175.347 176.300 0.100 0.000 1.151 73 M CA -0.637 54.690 55.300 0.045 0.000 1.046 73 M CB 1.840 34.143 32.600 -0.495 0.000 1.647 73 M HN 0.306 nan 8.290 nan 0.000 0.451 74 V N 3.932 124.084 119.914 0.398 0.000 2.531 74 V HA 0.758 4.876 4.120 -0.003 0.000 0.301 74 V C -0.362 175.864 176.094 0.220 0.000 1.034 74 V CA -0.706 61.636 62.300 0.071 0.000 0.865 74 V CB 1.708 33.284 31.823 -0.412 0.000 0.995 74 V HN 0.783 nan 8.190 nan 0.000 0.424 75 V N 1.795 121.739 119.914 0.050 0.000 3.103 75 V HA 0.748 4.865 4.120 -0.003 0.000 0.311 75 V C -1.109 174.895 176.094 -0.149 0.000 1.322 75 V CA -0.877 61.456 62.300 0.057 0.000 1.063 75 V CB 2.296 34.177 31.823 0.096 0.000 1.090 75 V HN 0.826 nan 8.190 nan 0.000 0.462 76 H N -0.606 118.500 119.070 0.061 0.000 2.710 76 H HA 0.577 5.132 4.556 -0.003 0.000 0.361 76 H C -0.339 175.001 175.328 0.020 0.000 1.175 76 H CA -0.286 55.791 56.048 0.048 0.000 1.206 76 H CB 1.436 31.220 29.762 0.036 0.000 1.750 76 H HN 0.935 nan 8.280 nan 0.000 0.553 77 E N 0.873 121.164 120.200 0.151 0.000 2.529 77 E HA -0.162 4.186 4.350 -0.003 0.000 0.259 77 E C -0.337 176.275 176.600 0.020 0.000 0.966 77 E CA 0.665 57.110 56.400 0.074 0.000 0.937 77 E CB -0.068 29.684 29.700 0.086 0.000 0.923 77 E HN 0.805 nan 8.360 nan 0.000 0.468 78 N N 2.013 120.676 118.700 -0.061 0.000 2.948 78 N HA -0.172 4.566 4.740 -0.003 0.000 0.239 78 N C -0.993 174.389 175.510 -0.212 0.000 0.954 78 N CA 0.660 53.620 53.050 -0.150 0.000 0.941 78 N CB -0.450 37.990 38.487 -0.078 0.000 1.101 78 N HN 0.514 nan 8.380 nan 0.000 0.579 79 D N -0.498 119.819 120.400 -0.138 0.000 2.383 79 D HA 0.249 4.887 4.640 -0.003 0.000 0.248 79 D C -0.123 176.014 176.300 -0.273 0.000 1.170 79 D CA 0.401 54.350 54.000 -0.084 0.000 0.977 79 D CB 0.409 41.211 40.800 0.004 0.000 1.120 79 D HN 0.045 nan 8.370 nan 0.000 0.481 80 Y N -0.579 119.636 120.300 -0.141 0.000 2.377 80 Y HA 0.374 4.922 4.550 -0.004 0.000 0.339 80 Y C 0.112 175.818 175.900 -0.324 0.000 1.011 80 Y CA -0.838 57.117 58.100 -0.240 0.000 1.093 80 Y CB 1.572 39.931 38.460 -0.167 0.000 1.201 80 Y HN -0.087 nan 8.280 nan 0.000 0.455 81 V N 3.168 122.776 119.914 -0.510 0.000 2.370 81 V HA 0.278 4.396 4.120 -0.003 0.000 0.279 81 V C -0.401 175.464 176.094 -0.381 0.000 1.029 81 V CA -0.836 61.133 62.300 -0.551 0.000 0.870 81 V CB 1.281 32.341 31.823 -1.272 0.000 0.984 81 V HN 0.742 nan 8.190 nan 0.000 0.451 82 E N 4.430 124.569 120.200 -0.101 0.000 2.141 82 E HA 0.503 4.851 4.350 -0.003 0.000 0.259 82 E C -1.471 175.158 176.600 0.049 0.000 0.883 82 E CA -0.733 55.640 56.400 -0.045 0.000 0.744 82 E CB 1.573 31.248 29.700 -0.041 0.000 1.150 82 E HN 0.584 nan 8.360 nan 0.000 0.420 83 L N 4.703 125.952 121.223 0.043 0.000 2.296 83 L HA 0.444 4.782 4.340 -0.003 0.000 0.286 83 L C -0.761 176.163 176.870 0.089 0.000 1.023 83 L CA -0.429 54.470 54.840 0.099 0.000 0.812 83 L CB 1.287 43.407 42.059 0.101 0.000 1.223 83 L HN 0.479 nan 8.230 nan 0.000 0.421 84 R N 5.086 125.639 120.500 0.088 0.000 2.198 84 R HA 0.452 4.790 4.340 -0.003 0.000 0.339 84 R C -1.516 174.836 176.300 0.086 0.000 1.020 84 R CA -0.707 55.436 56.100 0.072 0.000 0.864 84 R CB 0.712 31.045 30.300 0.054 0.000 1.105 84 R HN 0.686 nan 8.270 nan 0.000 0.463 85 L N 7.014 128.293 121.223 0.093 0.000 2.265 85 L HA 0.462 4.800 4.340 -0.003 0.000 0.289 85 L C -1.011 175.918 176.870 0.098 0.000 1.033 85 L CA -0.275 54.632 54.840 0.112 0.000 0.814 85 L CB 1.223 43.363 42.059 0.135 0.000 1.203 85 L HN 0.598 nan 8.230 nan 0.000 0.423 86 I N 4.705 125.331 120.570 0.094 0.000 2.404 86 I HA 0.382 4.550 4.170 -0.003 0.000 0.293 86 I C -0.309 175.850 176.117 0.070 0.000 0.992 86 I CA -0.547 60.797 61.300 0.074 0.000 1.149 86 I CB 1.625 39.661 38.000 0.061 0.000 1.315 86 I HN 0.552 nan 8.210 nan 0.000 0.446 87 N N 7.854 126.595 118.700 0.069 0.000 2.696 87 N HA 0.413 5.151 4.740 -0.003 0.000 0.246 87 N C -2.763 172.783 175.510 0.060 0.000 1.057 87 N CA -2.187 50.907 53.050 0.073 0.000 0.867 87 N CB 1.172 39.728 38.487 0.114 0.000 1.141 87 N HN 0.125 nan 8.380 nan 0.000 0.517 88 P HA 0.030 nan 4.420 nan 0.000 0.267 88 P C 0.163 177.487 177.300 0.041 0.000 1.201 88 P CA -0.007 63.116 63.100 0.038 0.000 0.775 88 P CB 0.620 32.338 31.700 0.030 0.000 0.854 89 D N -0.595 119.826 120.400 0.034 0.000 2.392 89 D HA -0.121 4.517 4.640 -0.003 0.000 0.228 89 D C 0.958 177.276 176.300 0.031 0.000 1.003 89 D CA 0.940 54.959 54.000 0.032 0.000 0.917 89 D CB -1.108 39.708 40.800 0.026 0.000 0.890 89 D HN 0.345 nan 8.370 nan 0.000 0.532 90 T N -3.780 110.792 114.554 0.031 0.000 3.088 90 T HA 0.010 4.358 4.350 -0.003 0.000 0.259 90 T C 0.889 175.610 174.700 0.034 0.000 1.122 90 T CA -0.316 61.801 62.100 0.029 0.000 1.095 90 T CB -0.167 68.716 68.868 0.025 0.000 0.930 90 T HN -0.038 nan 8.240 nan 0.000 0.508 91 N N 1.964 120.690 118.700 0.043 0.000 2.413 91 N HA 0.301 5.039 4.740 -0.003 0.000 0.266 91 N C 1.279 176.823 175.510 0.055 0.000 1.238 91 N CA 0.487 53.573 53.050 0.059 0.000 0.972 91 N CB 1.438 39.982 38.487 0.094 0.000 1.210 91 N HN 0.457 nan 8.380 nan 0.000 0.547 92 T N -3.194 111.395 114.554 0.058 0.000 2.975 92 T HA 0.361 4.709 4.350 -0.003 0.000 0.261 92 T C 0.615 175.324 174.700 0.015 0.000 0.984 92 T CA -0.026 62.093 62.100 0.032 0.000 0.911 92 T CB 0.028 68.907 68.868 0.018 0.000 1.127 92 T HN 0.209 nan 8.240 nan 0.000 0.514 93 L N 1.152 122.379 121.223 0.007 0.000 2.303 93 L HA 0.717 5.055 4.340 -0.003 0.000 0.266 93 L C -0.597 176.104 176.870 -0.281 0.000 1.011 93 L CA -1.705 53.059 54.840 -0.125 0.000 0.818 93 L CB 1.584 43.522 42.059 -0.202 0.000 1.326 93 L HN 0.049 nan 8.230 nan 0.000 0.435 94 L N 0.810 121.863 121.223 -0.283 0.000 2.371 94 L HA 0.420 4.758 4.340 -0.003 0.000 0.272 94 L C -0.566 176.008 176.870 -0.493 0.000 1.124 94 L CA 0.642 55.336 54.840 -0.243 0.000 0.816 94 L CB 0.167 42.148 42.059 -0.130 0.000 1.129 94 L HN 0.400 nan 8.230 nan 0.000 0.448 95 H N 3.111 122.187 119.070 0.011 0.000 2.977 95 H HA 0.617 5.171 4.556 -0.003 0.000 0.350 95 H C -0.954 174.378 175.328 0.008 0.000 1.238 95 H CA -0.705 55.335 56.048 -0.013 0.000 1.124 95 H CB 2.017 31.773 29.762 -0.009 0.000 1.866 95 H HN 0.795 nan 8.280 nan 0.000 0.550 96 N N 0.294 119.101 118.700 0.178 0.000 3.378 96 N HA 0.327 5.065 4.740 -0.003 0.000 0.294 96 N C -1.624 174.009 175.510 0.204 0.000 1.544 96 N CA -0.654 52.484 53.050 0.147 0.000 0.872 96 N CB 1.832 40.360 38.487 0.069 0.000 1.670 96 N HN 0.635 nan 8.380 nan 0.000 0.551 97 I N -0.537 120.094 120.570 0.102 0.000 2.692 97 I HA 0.372 4.539 4.170 -0.003 0.000 0.293 97 I C -1.840 174.179 176.117 -0.162 0.000 1.200 97 I CA -0.474 60.808 61.300 -0.030 0.000 1.036 97 I CB 1.909 39.782 38.000 -0.212 0.000 1.258 97 I HN 0.591 nan 8.210 nan 0.000 0.421 98 D N 7.192 127.394 120.400 -0.329 0.000 2.440 98 D HA 0.321 4.959 4.640 -0.003 0.000 0.239 98 D C -1.555 174.490 176.300 -0.424 0.000 1.084 98 D CA -0.078 53.728 54.000 -0.323 0.000 0.843 98 D CB 0.837 41.388 40.800 -0.414 0.000 1.097 98 D HN 0.204 nan 8.370 nan 0.000 0.531 99 F N 2.897 122.698 119.950 -0.249 0.000 2.371 99 F HA 0.254 4.779 4.527 -0.003 0.000 0.363 99 F C 1.853 177.545 175.800 -0.181 0.000 1.122 99 F CA -0.496 57.340 58.000 -0.273 0.000 1.129 99 F CB 1.112 39.766 39.000 -0.577 0.000 1.173 99 F HN 0.508 nan 8.300 nan 0.000 0.489 100 H N 1.921 120.990 119.070 -0.002 0.000 2.545 100 H HA -0.069 4.485 4.556 -0.004 0.000 0.282 100 H C 1.777 177.013 175.328 -0.154 0.000 1.020 100 H CA 0.540 56.610 56.048 0.037 0.000 1.243 100 H CB 0.484 30.386 29.762 0.234 0.000 1.377 100 H HN 0.729 nan 8.280 nan 0.000 0.581 101 A N 0.879 123.482 122.820 -0.362 0.000 2.169 101 A HA 0.343 4.661 4.320 -0.003 0.000 0.212 101 A C 1.297 178.492 177.584 -0.647 0.000 1.153 101 A CA 0.358 51.747 52.037 -1.080 0.000 0.756 101 A CB 0.086 18.516 19.000 -0.951 0.000 0.813 101 A HN 0.295 nan 8.150 nan 0.000 0.471 102 A N -0.637 121.770 122.820 -0.688 0.000 2.282 102 A HA 0.615 4.933 4.320 -0.003 0.000 0.319 102 A C -0.041 177.351 177.584 -0.320 0.000 1.121 102 A CA -0.197 51.389 52.037 -0.751 0.000 0.836 102 A CB 0.426 18.644 19.000 -1.302 0.000 1.146 102 A HN 0.131 nan 8.150 nan 0.000 0.494 103 T N 0.999 115.438 114.554 -0.192 0.000 2.788 103 T HA 0.661 5.009 4.350 -0.003 0.000 0.296 103 T C 0.149 174.813 174.700 -0.060 0.000 1.009 103 T CA 0.626 62.670 62.100 -0.093 0.000 0.949 103 T CB 0.697 69.538 68.868 -0.045 0.000 0.946 103 T HN 2.124 nan 8.240 nan 0.000 0.453 104 G N 2.064 110.832 108.800 -0.053 0.000 2.515 104 G HA2 0.415 4.372 3.960 -0.003 0.000 0.686 104 G HA3 0.415 4.372 3.960 -0.003 0.000 0.686 104 G C 0.144 175.028 174.900 -0.027 0.000 1.274 104 G CA -0.349 44.735 45.100 -0.027 0.000 0.874 104 G HN 1.672 nan 8.290 nan 0.000 0.631 105 A N -0.496 122.319 122.820 -0.009 0.000 2.596 105 A HA 0.096 4.414 4.320 -0.003 0.000 0.300 105 A C 1.445 179.025 177.584 -0.007 0.000 1.495 105 A CA 1.717 53.753 52.037 -0.002 0.000 0.769 105 A CB -1.848 17.157 19.000 0.008 0.000 1.047 105 A HN 2.532 nan 8.150 nan 0.000 0.436 106 L N -3.546 117.670 121.223 -0.010 0.000 3.660 106 L HA -0.270 4.068 4.340 -0.003 0.000 0.440 106 L C 1.591 178.448 176.870 -0.022 0.000 1.262 106 L CA 0.782 55.617 54.840 -0.008 0.000 0.837 106 L CB -2.021 40.042 42.059 0.007 0.000 1.689 106 L HN 2.320 nan 8.230 nan 0.000 0.890 107 G N -1.528 107.243 108.800 -0.048 0.000 2.155 107 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.257 107 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.257 107 G C 1.164 176.023 174.900 -0.068 0.000 0.983 107 G CA 0.785 45.836 45.100 -0.082 0.000 0.676 107 G HN 1.885 nan 8.290 nan 0.000 0.528 108 G N -1.914 106.869 108.800 -0.029 0.000 2.231 108 G HA2 0.119 4.077 3.960 -0.003 0.000 0.206 108 G HA3 0.119 4.077 3.960 -0.003 0.000 0.206 108 G C 1.961 176.880 174.900 0.032 0.000 0.996 108 G CA 1.043 46.158 45.100 0.025 0.000 0.645 108 G HN 1.835 nan 8.290 nan 0.000 0.498 109 G N 1.049 109.852 108.800 0.005 0.000 2.442 109 G HA2 0.179 4.137 3.960 -0.003 0.000 0.219 109 G HA3 0.179 4.137 3.960 -0.003 0.000 0.219 109 G C 1.843 176.756 174.900 0.021 0.000 1.141 109 G CA 2.423 47.529 45.100 0.011 0.000 0.763 109 G HN 1.629 nan 8.290 nan 0.000 0.554 110 A N -0.332 122.499 122.820 0.018 0.000 2.206 110 A HA 0.415 4.732 4.320 -0.003 0.000 0.211 110 A C 1.992 179.591 177.584 0.025 0.000 1.158 110 A CA 0.521 52.569 52.037 0.018 0.000 0.761 110 A CB -0.090 18.919 19.000 0.014 0.000 0.801 110 A HN 0.371 nan 8.150 nan 0.000 0.473 111 L N -1.030 120.214 121.223 0.034 0.000 2.858 111 L HA 0.104 4.442 4.340 -0.003 0.000 0.251 111 L C 1.351 178.253 176.870 0.053 0.000 1.149 111 L CA 0.884 55.749 54.840 0.041 0.000 0.955 111 L CB 0.516 42.603 42.059 0.047 0.000 1.289 111 L HN 0.416 nan 8.230 nan 0.000 0.542 112 T N -4.731 109.857 114.554 0.058 0.000 3.252 112 T HA 0.199 4.547 4.350 -0.003 0.000 0.286 112 T C 0.464 175.206 174.700 0.070 0.000 1.013 112 T CA -0.405 61.739 62.100 0.073 0.000 0.914 112 T CB 0.062 68.988 68.868 0.096 0.000 1.131 112 T HN 0.073 nan 8.240 nan 0.000 0.529 113 Q N 2.212 122.042 119.800 0.050 0.000 2.262 113 Q HA 0.422 4.760 4.340 -0.003 0.000 0.272 113 Q C -0.306 175.722 176.000 0.046 0.000 1.076 113 Q CA -0.339 55.488 55.803 0.040 0.000 0.905 113 Q CB 1.080 29.829 28.738 0.018 0.000 1.182 113 Q HN 0.555 nan 8.270 nan 0.000 0.390 114 V N 0.380 120.331 119.914 0.062 0.000 2.638 114 V HA 0.516 4.634 4.120 -0.003 0.000 0.306 114 V C -0.468 175.662 176.094 0.061 0.000 1.052 114 V CA -1.197 61.142 62.300 0.065 0.000 0.885 114 V CB 1.860 33.735 31.823 0.086 0.000 0.999 114 V HN 0.565 nan 8.190 nan 0.000 0.424 115 N N 3.346 122.071 118.700 0.041 0.000 2.458 115 N HA 0.551 5.289 4.740 -0.003 0.000 0.271 115 N C -2.789 172.752 175.510 0.051 0.000 1.210 115 N CA -1.794 51.274 53.050 0.031 0.000 0.978 115 N CB 1.312 39.808 38.487 0.015 0.000 1.206 115 N HN 0.463 nan 8.380 nan 0.000 0.536 116 P HA 0.062 nan 4.420 nan 0.000 0.261 116 P C 0.566 177.891 177.300 0.041 0.000 1.183 116 P CA 0.927 64.060 63.100 0.055 0.000 0.761 116 P CB 0.228 31.955 31.700 0.045 0.000 0.785 117 G N 2.056 110.882 108.800 0.043 0.000 2.213 117 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.226 117 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.226 117 G C 0.025 174.946 174.900 0.035 0.000 0.992 117 G CA -0.300 44.821 45.100 0.034 0.000 0.632 117 G HN 0.536 nan 8.290 nan 0.000 0.511 118 E N 0.499 120.724 120.200 0.042 0.000 2.243 118 E HA 0.649 4.997 4.350 -0.003 0.000 0.260 118 E C 0.111 176.740 176.600 0.050 0.000 0.985 118 E CA -0.385 56.040 56.400 0.041 0.000 0.858 118 E CB 1.285 31.009 29.700 0.040 0.000 1.210 118 E HN 0.640 nan 8.360 nan 0.000 0.411 119 E N -0.395 119.834 120.200 0.048 0.000 2.445 119 E HA 0.607 4.955 4.350 -0.003 0.000 0.279 119 E C -1.299 175.332 176.600 0.052 0.000 1.018 119 E CA -0.837 55.596 56.400 0.054 0.000 0.816 119 E CB 2.430 32.159 29.700 0.048 0.000 1.356 119 E HN 0.363 nan 8.360 nan 0.000 0.462 120 T N -0.310 114.279 114.554 0.059 0.000 2.786 120 T HA 0.460 4.808 4.350 -0.003 0.000 0.316 120 T C -1.637 173.099 174.700 0.060 0.000 1.503 120 T CA -0.407 61.726 62.100 0.055 0.000 1.019 120 T CB 2.096 70.999 68.868 0.059 0.000 1.415 120 T HN 0.477 nan 8.240 nan 0.000 0.496 121 T N 3.038 117.623 114.554 0.052 0.000 2.840 121 T HA 0.622 4.970 4.350 -0.003 0.000 0.287 121 T C -1.071 173.663 174.700 0.057 0.000 0.991 121 T CA -0.449 61.682 62.100 0.052 0.000 0.964 121 T CB 1.027 69.914 68.868 0.032 0.000 0.954 121 T HN 0.547 nan 8.240 nan 0.000 0.438 122 L N 3.447 124.716 121.223 0.077 0.000 2.325 122 L HA 0.790 5.128 4.340 -0.003 0.000 0.278 122 L C -0.236 176.677 176.870 0.072 0.000 1.023 122 L CA -0.524 54.373 54.840 0.095 0.000 0.811 122 L CB 1.262 43.413 42.059 0.152 0.000 1.249 122 L HN 0.588 nan 8.230 nan 0.000 0.431 123 R N 4.269 124.817 120.500 0.080 0.000 2.575 123 R HA 0.670 5.008 4.340 -0.003 0.000 0.293 123 R C -1.907 174.478 176.300 0.143 0.000 0.983 123 R CA -0.567 55.555 56.100 0.038 0.000 0.887 123 R CB 1.327 31.633 30.300 0.009 0.000 1.184 123 R HN 0.677 nan 8.270 nan 0.000 0.445 124 F N 0.560 120.492 119.950 -0.029 0.000 2.631 124 F HA 0.505 5.030 4.527 -0.003 0.000 0.308 124 F C -1.429 174.332 175.800 -0.064 0.000 1.097 124 F CA -1.214 56.759 58.000 -0.046 0.000 0.952 124 F CB 1.397 40.311 39.000 -0.143 0.000 1.307 124 F HN 0.298 nan 8.300 nan 0.000 0.450 125 K N 2.149 122.582 120.400 0.054 0.000 2.258 125 K HA 0.687 5.005 4.320 -0.003 0.000 0.284 125 K C -0.361 176.170 176.600 -0.115 0.000 1.051 125 K CA -0.541 55.555 56.287 -0.317 0.000 0.923 125 K CB 1.276 33.559 32.500 -0.361 0.000 1.046 125 K HN 0.930 nan 8.250 nan 0.000 0.474 126 A N 3.873 126.542 122.820 -0.252 0.000 2.990 126 A HA 0.061 4.379 4.320 -0.003 0.000 0.282 126 A C 1.047 178.576 177.584 -0.092 0.000 1.688 126 A CA -0.293 51.685 52.037 -0.098 0.000 1.391 126 A CB -0.697 18.221 19.000 -0.137 0.000 1.112 126 A HN 0.918 nan 8.150 nan 0.000 0.588 127 T N -1.455 113.058 114.554 -0.068 0.000 3.085 127 T HA 0.079 4.427 4.350 -0.003 0.000 0.263 127 T C 0.597 175.302 174.700 0.008 0.000 1.127 127 T CA 0.857 62.930 62.100 -0.045 0.000 1.103 127 T CB -0.243 68.604 68.868 -0.036 0.000 0.921 127 T HN 0.512 nan 8.240 nan 0.000 0.510 128 K N 2.529 122.948 120.400 0.031 0.000 2.426 128 K HA 0.447 4.765 4.320 -0.003 0.000 0.254 128 K C -3.032 173.717 176.600 0.248 0.000 0.936 128 K CA -2.439 53.930 56.287 0.138 0.000 0.801 128 K CB 2.349 34.970 32.500 0.201 0.000 1.139 128 K HN 0.070 nan 8.250 nan 0.000 0.424 129 P HA 0.293 nan 4.420 nan 0.000 0.279 129 P C -0.186 177.153 177.300 0.064 0.000 1.239 129 P CA 0.065 63.315 63.100 0.249 0.000 0.789 129 P CB 1.522 33.374 31.700 0.253 0.000 0.933 130 G N 0.933 109.651 108.800 -0.137 0.000 2.369 130 G HA2 0.305 4.263 3.960 -0.003 0.000 0.293 130 G HA3 0.305 4.263 3.960 -0.003 0.000 0.293 130 G C -1.182 173.292 174.900 -0.709 0.000 1.301 130 G CA -0.341 44.029 45.100 -1.215 0.000 0.913 130 G HN 0.504 nan 8.290 nan 0.000 0.540 131 V N -2.002 117.387 119.914 -0.877 0.000 2.472 131 V HA 0.935 5.052 4.120 -0.003 0.000 0.290 131 V C -0.529 175.269 176.094 -0.492 0.000 1.037 131 V CA -0.987 61.098 62.300 -0.358 0.000 0.908 131 V CB 0.904 32.599 31.823 -0.214 0.000 0.985 131 V HN 0.804 nan 8.190 nan 0.000 0.454 132 F N 1.677 121.587 119.950 -0.067 0.000 2.588 132 F HA 0.733 5.258 4.527 -0.004 0.000 0.314 132 F C 0.095 175.866 175.800 -0.048 0.000 1.069 132 F CA -1.069 56.931 58.000 0.001 0.000 0.931 132 F CB 2.109 41.153 39.000 0.074 0.000 1.260 132 F HN 0.398 nan 8.300 nan 0.000 0.465 133 V N 1.965 121.935 119.914 0.094 0.000 2.785 133 V HA 0.321 4.439 4.120 -0.003 0.000 0.300 133 V C -0.954 174.968 176.094 -0.287 0.000 1.062 133 V CA -0.474 61.721 62.300 -0.175 0.000 1.029 133 V CB 1.190 32.865 31.823 -0.247 0.000 1.024 133 V HN 0.648 nan 8.190 nan 0.000 0.477 134 Y N 2.480 122.594 120.300 -0.309 0.000 2.512 134 Y HA 0.888 5.435 4.550 -0.004 0.000 0.348 134 Y C -0.681 175.021 175.900 -0.329 0.000 0.990 134 Y CA -1.643 56.130 58.100 -0.545 0.000 1.033 134 Y CB 1.327 39.258 38.460 -0.882 0.000 1.259 134 Y HN 0.876 nan 8.280 nan 0.000 0.461 135 H N 0.041 119.094 119.070 -0.028 0.000 3.003 135 H HA 0.495 5.049 4.556 -0.003 0.000 0.327 135 H C -1.515 173.967 175.328 0.256 0.000 1.353 135 H CA -1.479 54.676 56.048 0.178 0.000 1.142 135 H CB 0.690 30.489 29.762 0.062 0.000 1.864 135 H HN 1.120 nan 8.280 nan 0.000 0.529 136 C N 1.565 121.196 119.300 0.552 0.000 2.657 136 C HA 0.767 5.225 4.460 -0.003 0.000 0.404 136 C C 0.762 175.950 174.990 0.331 0.000 1.291 136 C CA 0.726 59.964 59.018 0.366 0.000 2.218 136 C CB -0.857 27.032 27.740 0.248 0.000 2.687 136 C HN 1.019 nan 8.230 nan 0.000 0.634 137 A N 5.791 128.702 122.820 0.152 0.000 3.399 137 A HA 0.495 4.813 4.320 -0.003 0.000 0.262 137 A C -2.917 174.673 177.584 0.010 0.000 1.145 137 A CA -0.617 51.501 52.037 0.135 0.000 0.916 137 A CB 0.122 19.240 19.000 0.196 0.000 1.360 137 A HN 0.708 nan 8.150 nan 0.000 0.628 138 P HA 0.197 nan 4.420 nan 0.000 0.276 138 P C -0.004 177.266 177.300 -0.050 0.000 1.243 138 P CA 0.001 63.015 63.100 -0.144 0.000 0.768 138 P CB 0.662 32.146 31.700 -0.360 0.000 0.856 139 E N 2.596 122.785 120.200 -0.019 0.000 2.529 139 E HA 0.067 4.415 4.350 -0.003 0.000 0.259 139 E C 1.182 177.791 176.600 0.015 0.000 0.966 139 E CA 1.154 57.559 56.400 0.009 0.000 0.937 139 E CB -0.355 29.348 29.700 0.004 0.000 0.923 139 E HN 0.793 nan 8.360 nan 0.000 0.468 140 G N 3.987 112.813 108.800 0.043 0.000 2.234 140 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.260 140 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.260 140 G C 0.564 175.539 174.900 0.125 0.000 0.987 140 G CA 0.581 45.716 45.100 0.059 0.000 0.625 140 G HN 0.588 nan 8.290 nan 0.000 0.532 141 M N 0.483 120.175 119.600 0.154 0.000 2.848 141 M HA 0.314 4.792 4.480 -0.003 0.000 0.420 141 M C 1.659 178.169 176.300 0.349 0.000 1.304 141 M CA -0.206 55.302 55.300 0.347 0.000 0.844 141 M CB 1.291 34.136 32.600 0.408 0.000 1.451 141 M HN 0.025 nan 8.290 nan 0.000 0.511 142 V N 1.892 121.930 119.914 0.206 0.000 2.220 142 V HA -0.156 3.962 4.120 -0.003 0.000 0.246 142 V C -0.431 175.790 176.094 0.212 0.000 1.049 142 V CA 2.100 64.507 62.300 0.177 0.000 1.003 142 V CB -1.615 30.287 31.823 0.133 0.000 0.634 142 V HN 0.349 nan 8.190 nan 0.000 0.444 143 P HA -0.215 nan 4.420 nan 0.000 0.218 143 P C 1.464 178.907 177.300 0.239 0.000 1.148 143 P CA 1.815 64.997 63.100 0.137 0.000 0.822 143 P CB -0.183 31.551 31.700 0.056 0.000 0.784 144 W N 1.385 122.764 121.300 0.132 0.000 2.355 144 W HA -0.161 4.497 4.660 -0.003 0.000 0.309 144 W C 2.499 179.119 176.519 0.168 0.000 1.206 144 W CA 1.584 59.015 57.345 0.144 0.000 1.284 144 W CB -1.330 28.288 29.460 0.262 0.000 1.145 144 W HN 0.076 nan 8.180 nan 0.000 0.502 145 H N -1.218 117.879 119.070 0.046 0.000 2.326 145 H HA -0.131 4.423 4.556 -0.004 0.000 0.301 145 H C 2.205 177.510 175.328 -0.040 0.000 1.081 145 H CA 2.101 58.073 56.048 -0.127 0.000 1.334 145 H CB -0.511 29.248 29.762 -0.005 0.000 1.385 145 H HN -0.009 nan 8.280 nan 0.000 0.504 146 V N 1.009 121.024 119.914 0.167 0.000 2.295 146 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 146 V C 2.616 178.749 176.094 0.065 0.000 1.049 146 V CA 2.237 64.590 62.300 0.089 0.000 1.024 146 V CB -0.789 31.028 31.823 -0.010 0.000 0.648 146 V HN 0.610 nan 8.190 nan 0.000 0.447 147 T N -3.424 111.194 114.554 0.106 0.000 3.160 147 T HA 0.007 4.355 4.350 -0.003 0.000 0.257 147 T C 1.393 176.240 174.700 0.246 0.000 1.147 147 T CA 0.996 63.199 62.100 0.172 0.000 1.064 147 T CB -0.020 69.024 68.868 0.294 0.000 0.949 147 T HN 0.320 nan 8.240 nan 0.000 0.526 148 S N 0.292 116.059 115.700 0.112 0.000 2.557 148 S HA 0.499 4.967 4.470 -0.003 0.000 0.223 148 S C 1.636 176.324 174.600 0.147 0.000 0.969 148 S CA 0.069 58.316 58.200 0.078 0.000 0.927 148 S CB 0.072 63.107 63.200 -0.274 0.000 0.806 148 S HN 0.921 nan 8.310 nan 0.000 0.489 149 G N 1.574 110.459 108.800 0.143 0.000 2.176 149 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.232 149 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.232 149 G C 0.211 175.142 174.900 0.052 0.000 0.986 149 G CA 0.008 45.167 45.100 0.099 0.000 0.643 149 G HN 0.469 nan 8.290 nan 0.000 0.522 150 M N 1.796 121.413 119.600 0.028 0.000 3.422 150 M HA 0.421 4.899 4.480 -0.003 0.000 0.248 150 M C 0.248 176.725 176.300 0.296 0.000 1.433 150 M CA 0.165 55.482 55.300 0.029 0.000 1.592 150 M CB -0.629 31.893 32.600 -0.131 0.000 1.078 150 M HN 0.571 nan 8.290 nan 0.000 0.578 151 N N 0.147 119.028 118.700 0.302 0.000 2.710 151 N HA 0.858 5.596 4.740 -0.003 0.000 0.257 151 N C -0.834 174.629 175.510 -0.079 0.000 1.327 151 N CA -0.879 52.282 53.050 0.185 0.000 0.861 151 N CB 1.328 39.862 38.487 0.079 0.000 1.532 151 N HN 0.192 nan 8.380 nan 0.000 0.499 152 G N -0.749 107.629 108.800 -0.704 0.000 2.793 152 G HA2 0.910 4.868 3.960 -0.003 0.000 0.248 152 G HA3 0.910 4.868 3.960 -0.003 0.000 0.248 152 G C -1.738 172.532 174.900 -1.051 0.000 1.198 152 G CA -0.304 44.264 45.100 -0.886 0.000 0.865 152 G HN 1.087 nan 8.290 nan 0.000 0.534 153 A N -1.110 121.127 122.820 -0.972 0.000 2.609 153 A HA 0.787 5.105 4.320 -0.003 0.000 0.291 153 A C -1.823 175.684 177.584 -0.129 0.000 1.096 153 A CA -0.421 51.318 52.037 -0.496 0.000 0.684 153 A CB 1.520 20.206 19.000 -0.523 0.000 1.282 153 A HN 1.549 nan 8.150 nan 0.000 0.412 154 I N 0.801 121.409 120.570 0.064 0.000 2.569 154 I HA 0.651 4.819 4.170 -0.003 0.000 0.290 154 I C -0.991 175.194 176.117 0.113 0.000 1.088 154 I CA -0.894 60.480 61.300 0.124 0.000 1.047 154 I CB 1.674 39.836 38.000 0.269 0.000 1.237 154 I HN 0.860 nan 8.210 nan 0.000 0.421 155 M N 8.296 127.913 119.600 0.030 0.000 2.149 155 M HA 0.487 4.965 4.480 -0.003 0.000 0.342 155 M C -1.781 174.569 176.300 0.084 0.000 1.068 155 M CA -0.598 54.736 55.300 0.057 0.000 0.991 155 M CB 1.370 33.952 32.600 -0.030 0.000 1.596 155 M HN 0.412 nan 8.290 nan 0.000 0.439 156 V N 7.145 127.174 119.914 0.192 0.000 2.277 156 V HA 0.315 4.432 4.120 -0.003 0.000 0.269 156 V C 0.022 176.235 176.094 0.199 0.000 1.036 156 V CA -0.592 61.799 62.300 0.151 0.000 0.821 156 V CB 0.617 32.560 31.823 0.200 0.000 1.052 156 V HN 0.844 nan 8.190 nan 0.000 0.462 157 L N 6.889 128.124 121.223 0.020 0.000 2.439 157 L HA 0.320 4.658 4.340 -0.003 0.000 0.269 157 L C -2.079 174.844 176.870 0.090 0.000 1.179 157 L CA -1.485 53.350 54.840 -0.007 0.000 0.828 157 L CB 1.005 42.930 42.059 -0.223 0.000 1.106 157 L HN 0.357 nan 8.230 nan 0.000 0.467 158 P HA 0.095 nan 4.420 nan 0.000 0.269 158 P C 0.018 177.411 177.300 0.156 0.000 1.215 158 P CA -0.217 62.935 63.100 0.086 0.000 0.780 158 P CB 0.518 32.218 31.700 -0.001 0.000 0.898 159 R N 1.107 121.684 120.500 0.129 0.000 2.152 159 R HA -0.150 4.188 4.340 -0.003 0.000 0.232 159 R C 0.682 176.992 176.300 0.016 0.000 1.117 159 R CA 1.417 57.566 56.100 0.083 0.000 0.981 159 R CB -0.361 29.944 30.300 0.008 0.000 0.870 159 R HN 0.526 nan 8.270 nan 0.000 0.451 160 D N -0.340 120.066 120.400 0.010 0.000 2.395 160 D HA 0.159 4.797 4.640 -0.003 0.000 0.226 160 D C 0.206 176.485 176.300 -0.036 0.000 1.146 160 D CA 0.514 54.500 54.000 -0.023 0.000 0.830 160 D CB 0.343 41.127 40.800 -0.027 0.000 0.958 160 D HN 0.333 nan 8.370 nan 0.000 0.501 161 G N -0.067 108.724 108.800 -0.015 0.000 2.782 161 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.228 161 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.228 161 G C -0.332 174.467 174.900 -0.167 0.000 1.372 161 G CA -0.512 44.544 45.100 -0.073 0.000 0.862 161 G HN 0.240 nan 8.290 nan 0.000 0.547 162 L N 0.354 121.438 121.223 -0.231 0.000 2.452 162 L HA 0.501 4.839 4.340 -0.003 0.000 0.267 162 L C 0.615 177.378 176.870 -0.178 0.000 1.188 162 L CA -0.263 54.390 54.840 -0.313 0.000 0.821 162 L CB 0.686 42.565 42.059 -0.300 0.000 1.102 162 L HN 0.472 nan 8.230 nan 0.000 0.470 163 K N 1.056 121.397 120.400 -0.098 0.000 2.477 163 K HA 0.349 4.667 4.320 -0.003 0.000 0.255 163 K C -1.058 175.507 176.600 -0.060 0.000 0.952 163 K CA -0.825 55.413 56.287 -0.083 0.000 0.826 163 K CB 2.205 34.682 32.500 -0.037 0.000 1.331 163 K HN 0.577 nan 8.250 nan 0.000 0.437 164 D N -0.079 120.190 120.400 -0.218 0.000 2.478 164 D HA -0.032 4.606 4.640 -0.003 0.000 0.269 164 D C 0.979 177.223 176.300 -0.093 0.000 1.232 164 D CA -0.247 53.569 54.000 -0.306 0.000 1.059 164 D CB 0.423 40.930 40.800 -0.488 0.000 1.104 164 D HN 0.495 nan 8.370 nan 0.000 0.566 165 E N -0.033 120.140 120.200 -0.045 0.000 2.401 165 E HA -0.239 4.109 4.350 -0.003 0.000 0.199 165 E C 0.550 177.148 176.600 -0.004 0.000 1.023 165 E CA 1.090 57.487 56.400 -0.005 0.000 0.859 165 E CB -0.281 29.422 29.700 0.005 0.000 0.780 165 E HN 0.556 nan 8.360 nan 0.000 0.523 166 K N -0.380 120.007 120.400 -0.021 0.000 2.373 166 K HA 0.221 4.539 4.320 -0.003 0.000 0.202 166 K C 0.711 177.296 176.600 -0.024 0.000 1.025 166 K CA 0.352 56.628 56.287 -0.018 0.000 1.115 166 K CB 0.763 33.251 32.500 -0.019 0.000 0.858 166 K HN 0.251 nan 8.250 nan 0.000 0.525 167 G N 1.537 110.320 108.800 -0.029 0.000 2.143 167 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.249 167 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.249 167 G C -0.152 174.717 174.900 -0.052 0.000 0.981 167 G CA -0.057 45.026 45.100 -0.028 0.000 0.665 167 G HN 0.165 nan 8.290 nan 0.000 0.528 168 Q N 0.056 119.808 119.800 -0.080 0.000 2.222 168 Q HA 0.451 4.789 4.340 -0.003 0.000 0.252 168 Q C -2.396 173.520 176.000 -0.140 0.000 0.926 168 Q CA -2.060 53.685 55.803 -0.097 0.000 0.899 168 Q CB 1.203 29.884 28.738 -0.094 0.000 1.250 168 Q HN 0.172 nan 8.270 nan 0.000 0.441 169 P HA 0.061 nan 4.420 nan 0.000 0.265 169 P C -0.688 176.482 177.300 -0.217 0.000 1.193 169 P CA 0.384 63.397 63.100 -0.146 0.000 0.765 169 P CB 0.407 32.045 31.700 -0.104 0.000 0.823 170 L N 3.322 124.389 121.223 -0.260 0.000 2.377 170 L HA 0.350 4.688 4.340 -0.003 0.000 0.270 170 L C -0.232 176.559 176.870 -0.131 0.000 0.991 170 L CA -0.195 54.397 54.840 -0.414 0.000 0.851 170 L CB 1.597 43.201 42.059 -0.758 0.000 1.218 170 L HN 0.265 nan 8.230 nan 0.000 0.420 171 T N 1.788 116.368 114.554 0.044 0.000 2.779 171 T HA 0.464 4.812 4.350 -0.003 0.000 0.280 171 T C -0.599 174.274 174.700 0.288 0.000 0.987 171 T CA -0.411 61.723 62.100 0.058 0.000 0.966 171 T CB 0.736 69.576 68.868 -0.046 0.000 0.933 171 T HN 0.290 nan 8.240 nan 0.000 0.442 172 Y N 0.609 121.074 120.300 0.276 0.000 2.335 172 Y HA 0.574 5.123 4.550 -0.002 0.000 0.323 172 Y C 0.605 176.510 175.900 0.008 0.000 1.224 172 Y CA -1.321 56.825 58.100 0.077 0.000 1.241 172 Y CB 0.644 39.103 38.460 -0.002 0.000 1.235 172 Y HN 0.436 nan 8.280 nan 0.000 0.492 173 D N 0.893 121.389 120.400 0.160 0.000 2.277 173 D HA 0.080 4.718 4.640 -0.003 0.000 0.209 173 D C -0.204 176.166 176.300 0.117 0.000 0.970 173 D CA 0.893 54.946 54.000 0.089 0.000 0.874 173 D CB 0.449 41.276 40.800 0.047 0.000 0.982 173 D HN 0.570 nan 8.370 nan 0.000 0.504 174 K N 0.222 120.692 120.400 0.118 0.000 2.477 174 K HA 0.617 4.935 4.320 -0.003 0.000 0.255 174 K C -1.013 175.501 176.600 -0.142 0.000 0.952 174 K CA -0.674 55.597 56.287 -0.027 0.000 0.826 174 K CB 3.328 35.741 32.500 -0.145 0.000 1.331 174 K HN -0.127 nan 8.250 nan 0.000 0.437 175 I N 1.400 121.792 120.570 -0.296 0.000 2.619 175 I HA 0.452 4.620 4.170 -0.003 0.000 0.292 175 I C -1.870 174.033 176.117 -0.357 0.000 1.100 175 I CA -0.740 60.342 61.300 -0.363 0.000 1.043 175 I CB 1.331 39.099 38.000 -0.385 0.000 1.239 175 I HN 0.563 nan 8.210 nan 0.000 0.420 176 Y N 6.100 126.360 120.300 -0.066 0.000 2.512 176 Y HA 0.439 4.987 4.550 -0.003 0.000 0.348 176 Y C -1.176 174.704 175.900 -0.033 0.000 0.990 176 Y CA -0.659 57.383 58.100 -0.097 0.000 1.033 176 Y CB 1.837 40.188 38.460 -0.182 0.000 1.259 176 Y HN 0.422 nan 8.280 nan 0.000 0.461 177 Y N 2.470 122.765 120.300 -0.008 0.000 2.328 177 Y HA 0.685 5.233 4.550 -0.003 0.000 0.333 177 Y C -1.533 174.263 175.900 -0.174 0.000 0.958 177 Y CA -1.890 56.163 58.100 -0.077 0.000 1.167 177 Y CB 0.911 39.340 38.460 -0.052 0.000 1.151 177 Y HN 0.343 nan 8.280 nan 0.000 0.470 178 V N 6.547 126.178 119.914 -0.471 0.000 2.311 178 V HA 0.531 4.649 4.120 -0.003 0.000 0.275 178 V C 0.494 176.012 176.094 -0.959 0.000 1.022 178 V CA -0.477 61.356 62.300 -0.779 0.000 0.830 178 V CB 1.099 32.437 31.823 -0.807 0.000 1.012 178 V HN 1.000 nan 8.190 nan 0.000 0.452 179 G N 3.482 111.705 108.800 -0.962 0.000 2.320 179 G HA2 0.498 4.456 3.960 -0.003 0.000 0.300 179 G HA3 0.498 4.456 3.960 -0.003 0.000 0.300 179 G C -0.462 174.236 174.900 -0.337 0.000 1.126 179 G CA -0.289 44.434 45.100 -0.627 0.000 0.896 179 G HN 0.693 nan 8.290 nan 0.000 0.436 180 E N 1.362 121.447 120.200 -0.192 0.000 2.197 180 E HA 0.382 4.729 4.350 -0.003 0.000 0.281 180 E C -0.667 175.896 176.600 -0.062 0.000 0.995 180 E CA -0.617 55.808 56.400 0.043 0.000 0.808 180 E CB 1.152 31.023 29.700 0.285 0.000 1.093 180 E HN 0.382 nan 8.360 nan 0.000 0.394 181 Q N 3.553 123.253 119.800 -0.167 0.000 2.330 181 Q HA 0.196 4.534 4.340 -0.003 0.000 0.269 181 Q C -1.758 173.936 176.000 -0.510 0.000 1.022 181 Q CA -0.815 54.748 55.803 -0.399 0.000 0.796 181 Q CB 1.293 29.634 28.738 -0.662 0.000 1.271 181 Q HN 0.517 nan 8.270 nan 0.000 0.450 182 D N 3.407 123.569 120.400 -0.397 0.000 2.274 182 D HA 0.299 4.937 4.640 -0.003 0.000 0.239 182 D C -0.844 175.212 176.300 -0.407 0.000 1.104 182 D CA -0.211 53.581 54.000 -0.347 0.000 0.840 182 D CB 0.498 41.210 40.800 -0.148 0.000 1.100 182 D HN 0.214 nan 8.370 nan 0.000 0.477 183 F N 1.100 120.894 119.950 -0.260 0.000 2.492 183 F HA 0.349 4.874 4.527 -0.003 0.000 0.327 183 F C -0.342 175.223 175.800 -0.391 0.000 1.079 183 F CA -1.096 56.799 58.000 -0.175 0.000 0.967 183 F CB 1.474 40.386 39.000 -0.146 0.000 1.169 183 F HN 0.206 nan 8.300 nan 0.000 0.472 184 Y N 1.534 122.003 120.300 0.281 0.000 2.658 184 Y HA 0.418 4.966 4.550 -0.003 0.000 0.362 184 Y C -0.465 175.536 175.900 0.168 0.000 1.017 184 Y CA -1.020 57.197 58.100 0.195 0.000 1.134 184 Y CB 0.595 39.141 38.460 0.142 0.000 1.144 184 Y HN 0.144 nan 8.280 nan 0.000 0.655 185 V N 3.995 124.042 119.914 0.222 0.000 2.446 185 V HA 0.131 4.249 4.120 -0.003 0.000 0.276 185 V C -1.984 174.293 176.094 0.306 0.000 1.030 185 V CA -1.732 60.660 62.300 0.152 0.000 1.033 185 V CB 0.331 32.052 31.823 -0.170 0.000 0.993 185 V HN 0.371 nan 8.190 nan 0.000 0.477 186 P HA 0.215 nan 4.420 nan 0.000 0.269 186 P C -0.458 177.028 177.300 0.309 0.000 1.209 186 P CA -0.012 63.258 63.100 0.283 0.000 0.776 186 P CB 0.567 32.447 31.700 0.300 0.000 0.876 187 K N 1.671 122.194 120.400 0.205 0.000 2.318 187 K HA 0.309 4.627 4.320 -0.003 0.000 0.249 187 K C -0.326 176.309 176.600 0.059 0.000 0.942 187 K CA -0.843 55.511 56.287 0.111 0.000 0.808 187 K CB 1.331 33.844 32.500 0.022 0.000 1.189 187 K HN 0.470 nan 8.250 nan 0.000 0.428 188 D N 0.515 120.925 120.400 0.016 0.000 2.414 188 D HA 0.003 4.641 4.640 -0.003 0.000 0.251 188 D C 0.500 176.795 176.300 -0.008 0.000 1.252 188 D CA -0.264 53.738 54.000 0.004 0.000 0.999 188 D CB 0.534 41.324 40.800 -0.017 0.000 1.093 188 D HN 0.336 nan 8.370 nan 0.000 0.515 189 E N -0.534 119.662 120.200 -0.007 0.000 2.209 189 E HA -0.079 4.269 4.350 -0.003 0.000 0.196 189 E C 1.787 178.374 176.600 -0.022 0.000 0.993 189 E CA 1.632 58.026 56.400 -0.011 0.000 0.819 189 E CB -0.583 29.112 29.700 -0.008 0.000 0.745 189 E HN 0.539 nan 8.360 nan 0.000 0.477 190 A N -0.481 122.321 122.820 -0.030 0.000 2.169 190 A HA 0.370 4.688 4.320 -0.003 0.000 0.212 190 A C 1.793 179.341 177.584 -0.059 0.000 1.153 190 A CA 0.925 52.938 52.037 -0.040 0.000 0.756 190 A CB -0.265 18.711 19.000 -0.040 0.000 0.813 190 A HN 0.314 nan 8.150 nan 0.000 0.471 191 G N -1.027 107.731 108.800 -0.070 0.000 2.144 191 G HA2 -0.189 3.768 3.960 -0.003 0.000 0.218 191 G HA3 -0.189 3.768 3.960 -0.003 0.000 0.218 191 G C -0.241 174.541 174.900 -0.196 0.000 0.988 191 G CA 0.019 45.052 45.100 -0.111 0.000 0.659 191 G HN 0.452 nan 8.290 nan 0.000 0.522 192 N N -0.053 118.551 118.700 -0.160 0.000 2.456 192 N HA 0.497 5.235 4.740 -0.003 0.000 0.296 192 N C -0.251 175.173 175.510 -0.144 0.000 1.102 192 N CA -0.448 52.482 53.050 -0.199 0.000 0.924 192 N CB 0.661 39.089 38.487 -0.097 0.000 1.186 192 N HN 0.077 nan 8.380 nan 0.000 0.492 193 Y N 1.119 121.429 120.300 0.015 0.000 2.610 193 Y HA -0.006 4.542 4.550 -0.003 0.000 0.332 193 Y C 1.243 177.136 175.900 -0.011 0.000 1.201 193 Y CA 0.425 58.542 58.100 0.029 0.000 1.465 193 Y CB 0.286 38.771 38.460 0.043 0.000 1.283 193 Y HN 0.115 nan 8.280 nan 0.000 0.563 194 K N 3.506 124.002 120.400 0.161 0.000 2.118 194 K HA 0.413 4.731 4.320 -0.003 0.000 0.264 194 K C -0.543 175.952 176.600 -0.175 0.000 1.000 194 K CA -0.869 55.375 56.287 -0.072 0.000 0.929 194 K CB 0.987 33.397 32.500 -0.149 0.000 1.021 194 K HN 0.503 nan 8.250 nan 0.000 0.463 195 K N 1.392 121.566 120.400 -0.377 0.000 2.267 195 K HA 0.440 4.758 4.320 -0.003 0.000 0.246 195 K C -1.292 174.997 176.600 -0.517 0.000 0.954 195 K CA -0.705 55.428 56.287 -0.257 0.000 0.824 195 K CB 1.219 33.650 32.500 -0.114 0.000 1.167 195 K HN 0.366 nan 8.250 nan 0.000 0.431 196 Y N 0.038 120.425 120.300 0.146 0.000 2.524 196 Y HA 0.171 4.719 4.550 -0.003 0.000 0.347 196 Y C 0.891 176.951 175.900 0.267 0.000 1.005 196 Y CA -0.937 57.270 58.100 0.177 0.000 1.025 196 Y CB 1.701 40.270 38.460 0.181 0.000 1.275 196 Y HN 0.541 nan 8.280 nan 0.000 0.460 197 E N 0.736 121.112 120.200 0.294 0.000 2.107 197 E HA -0.024 4.324 4.350 -0.003 0.000 0.191 197 E C 0.447 177.141 176.600 0.156 0.000 0.982 197 E CA 1.312 57.839 56.400 0.211 0.000 0.809 197 E CB 0.096 29.867 29.700 0.118 0.000 0.756 197 E HN 0.734 nan 8.360 nan 0.000 0.459 198 T N -3.326 111.220 114.554 -0.013 0.000 2.896 198 T HA 0.371 4.719 4.350 -0.003 0.000 0.297 198 T C -2.469 171.948 174.700 -0.472 0.000 1.108 198 T CA -2.015 59.915 62.100 -0.283 0.000 1.004 198 T CB 2.382 71.199 68.868 -0.085 0.000 1.159 198 T HN -0.359 nan 8.240 nan 0.000 0.499 199 P HA 0.010 nan 4.420 nan 0.000 0.215 199 P C 1.884 179.280 177.300 0.160 0.000 1.157 199 P CA 1.594 64.594 63.100 -0.166 0.000 0.868 199 P CB -0.414 31.229 31.700 -0.095 0.000 0.788 200 G N 0.126 108.998 108.800 0.119 0.000 2.469 200 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.219 200 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.219 200 G C 1.459 176.352 174.900 -0.012 0.000 1.150 200 G CA 0.803 45.952 45.100 0.082 0.000 0.763 200 G HN 0.297 nan 8.290 nan 0.000 0.561 201 E N 0.239 120.433 120.200 -0.009 0.000 2.209 201 E HA -0.040 4.308 4.350 -0.003 0.000 0.196 201 E C 2.581 179.130 176.600 -0.084 0.000 0.993 201 E CA 0.712 57.128 56.400 0.026 0.000 0.819 201 E CB -0.098 29.692 29.700 0.151 0.000 0.745 201 E HN 0.473 nan 8.360 nan 0.000 0.477 202 A N -0.322 122.283 122.820 -0.358 0.000 2.275 202 A HA -0.010 4.308 4.320 -0.003 0.000 0.212 202 A C 1.470 178.777 177.584 -0.461 0.000 1.201 202 A CA -0.173 51.382 52.037 -0.804 0.000 0.843 202 A CB -0.221 17.967 19.000 -1.353 0.000 0.873 202 A HN 0.265 nan 8.150 nan 0.000 0.492 203 Y N 1.399 121.372 120.300 -0.545 0.000 2.014 203 Y HA -0.328 4.220 4.550 -0.004 0.000 0.272 203 Y C 2.240 177.841 175.900 -0.498 0.000 1.164 203 Y CA 2.624 60.241 58.100 -0.806 0.000 1.114 203 Y CB -0.336 37.640 38.460 -0.807 0.000 0.961 203 Y HN 0.382 nan 8.280 nan 0.000 0.489 204 E N 0.340 120.362 120.200 -0.297 0.000 2.065 204 E HA -0.231 4.116 4.350 -0.003 0.000 0.201 204 E C 1.878 178.330 176.600 -0.246 0.000 1.016 204 E CA 1.899 58.155 56.400 -0.240 0.000 0.818 204 E CB -0.515 29.136 29.700 -0.082 0.000 0.749 204 E HN 0.541 nan 8.360 nan 0.000 0.453 205 D N -0.522 119.776 120.400 -0.170 0.000 2.144 205 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 205 D C 1.777 178.002 176.300 -0.125 0.000 0.978 205 D CA 1.390 55.346 54.000 -0.073 0.000 0.833 205 D CB -0.395 40.455 40.800 0.084 0.000 0.961 205 D HN 0.225 nan 8.370 nan 0.000 0.470 206 A N 0.741 123.407 122.820 -0.257 0.000 1.883 206 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 206 A C 2.547 179.970 177.584 -0.268 0.000 1.186 206 A CA 1.369 53.281 52.037 -0.209 0.000 0.624 206 A CB -0.836 17.990 19.000 -0.289 0.000 0.822 206 A HN 0.146 nan 8.150 nan 0.000 0.444 207 V N 0.242 119.858 119.914 -0.497 0.000 2.332 207 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 207 V C 2.550 178.511 176.094 -0.221 0.000 1.055 207 V CA 2.434 64.486 62.300 -0.413 0.000 1.038 207 V CB -0.662 30.845 31.823 -0.526 0.000 0.651 207 V HN 0.671 nan 8.190 nan 0.000 0.450 208 K N 0.098 120.396 120.400 -0.171 0.000 2.026 208 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 208 K C 2.218 178.795 176.600 -0.038 0.000 1.048 208 K CA 1.564 57.801 56.287 -0.084 0.000 0.929 208 K CB -0.323 32.146 32.500 -0.052 0.000 0.713 208 K HN 0.433 nan 8.250 nan 0.000 0.439 209 A N 1.079 123.895 122.820 -0.008 0.000 1.902 209 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 209 A C 2.118 179.736 177.584 0.057 0.000 1.181 209 A CA 1.624 53.712 52.037 0.086 0.000 0.623 209 A CB -0.426 18.675 19.000 0.168 0.000 0.818 209 A HN 0.327 nan 8.150 nan 0.000 0.443 210 M N -1.121 118.404 119.600 -0.125 0.000 2.132 210 M HA -0.123 4.355 4.480 -0.003 0.000 0.263 210 M C 2.191 178.328 176.300 -0.272 0.000 1.065 210 M CA 1.382 56.417 55.300 -0.442 0.000 1.122 210 M CB -0.332 32.013 32.600 -0.425 0.000 1.365 210 M HN 0.317 nan 8.290 nan 0.000 0.411 211 R N 0.062 120.476 120.500 -0.144 0.000 2.293 211 R HA -0.093 4.245 4.340 -0.003 0.000 0.219 211 R C 2.082 178.364 176.300 -0.030 0.000 1.091 211 R CA 1.620 57.670 56.100 -0.084 0.000 1.004 211 R CB -0.672 29.587 30.300 -0.067 0.000 0.865 211 R HN 0.534 nan 8.270 nan 0.000 0.469 212 T N -1.740 112.819 114.554 0.007 0.000 3.055 212 T HA 0.040 4.388 4.350 -0.003 0.000 0.265 212 T C 1.167 175.915 174.700 0.079 0.000 1.111 212 T CA 0.291 62.422 62.100 0.053 0.000 1.118 212 T CB -0.103 68.820 68.868 0.092 0.000 0.909 212 T HN 0.294 nan 8.240 nan 0.000 0.501 213 L N 0.312 121.587 121.223 0.086 0.000 4.232 213 L HA -0.143 4.195 4.340 -0.003 0.000 0.415 213 L C -0.500 176.513 176.870 0.237 0.000 1.168 213 L CA 0.666 55.590 54.840 0.139 0.000 0.966 213 L CB -2.713 39.387 42.059 0.069 0.000 2.052 213 L HN 0.391 nan 8.230 nan 0.000 0.887 214 T N 0.006 114.732 114.554 0.288 0.000 2.912 214 T HA 0.463 4.811 4.350 -0.003 0.000 0.326 214 T C -2.220 172.560 174.700 0.133 0.000 1.080 214 T CA -1.098 61.110 62.100 0.180 0.000 1.000 214 T CB 1.679 70.612 68.868 0.108 0.000 1.008 214 T HN -0.128 nan 8.240 nan 0.000 0.473 215 P HA 0.123 nan 4.420 nan 0.000 0.269 215 P C 1.159 178.342 177.300 -0.194 0.000 1.209 215 P CA -0.222 62.571 63.100 -0.511 0.000 0.776 215 P CB 0.616 32.027 31.700 -0.481 0.000 0.876 216 T N -1.479 113.003 114.554 -0.119 0.000 3.044 216 T HA 0.064 4.412 4.350 -0.003 0.000 0.255 216 T C 0.247 174.816 174.700 -0.218 0.000 1.073 216 T CA 0.750 62.842 62.100 -0.014 0.000 1.125 216 T CB -0.401 68.600 68.868 0.223 0.000 0.908 216 T HN 0.417 nan 8.240 nan 0.000 0.480 217 H N -0.551 118.467 119.070 -0.088 0.000 2.930 217 H HA 0.722 5.276 4.556 -0.003 0.000 0.371 217 H C -1.221 174.029 175.328 -0.131 0.000 1.169 217 H CA -1.103 54.912 56.048 -0.055 0.000 1.157 217 H CB 1.753 31.552 29.762 0.062 0.000 1.789 217 H HN 0.138 nan 8.280 nan 0.000 0.547 218 I N 2.752 123.295 120.570 -0.044 0.000 2.531 218 I HA 0.391 4.559 4.170 -0.003 0.000 0.283 218 I C -0.831 175.166 176.117 -0.200 0.000 1.083 218 I CA -0.885 60.319 61.300 -0.160 0.000 1.071 218 I CB 1.422 39.318 38.000 -0.174 0.000 1.210 218 I HN 0.388 nan 8.210 nan 0.000 0.450 219 V N 1.875 121.672 119.914 -0.195 0.000 3.141 219 V HA 0.658 4.776 4.120 -0.003 0.000 0.312 219 V C -1.223 174.825 176.094 -0.077 0.000 1.157 219 V CA -0.735 61.440 62.300 -0.207 0.000 1.041 219 V CB 2.546 34.336 31.823 -0.055 0.000 1.071 219 V HN 0.319 nan 8.190 nan 0.000 0.441 220 F N 1.456 121.318 119.950 -0.146 0.000 2.421 220 F HA 0.597 5.122 4.527 -0.003 0.000 0.337 220 F C 1.021 176.705 175.800 -0.194 0.000 1.105 220 F CA -0.871 57.013 58.000 -0.194 0.000 1.049 220 F CB 0.598 39.492 39.000 -0.177 0.000 1.139 220 F HN 0.887 nan 8.300 nan 0.000 0.479 221 N N 1.634 120.305 118.700 -0.048 0.000 2.727 221 N HA -0.200 4.538 4.740 -0.003 0.000 0.249 221 N C 0.990 176.471 175.510 -0.049 0.000 1.048 221 N CA 1.309 54.295 53.050 -0.107 0.000 0.714 221 N CB -0.912 37.493 38.487 -0.135 0.000 0.959 221 N HN 1.113 nan 8.380 nan 0.000 0.544 222 G N -2.780 106.014 108.800 -0.010 0.000 2.205 222 G HA2 0.078 4.036 3.960 -0.003 0.000 0.261 222 G HA3 0.078 4.036 3.960 -0.003 0.000 0.261 222 G C 0.221 175.187 174.900 0.109 0.000 0.980 222 G CA 0.958 46.106 45.100 0.080 0.000 0.632 222 G HN 1.607 nan 8.290 nan 0.000 0.533 223 A N -1.490 121.350 122.820 0.033 0.000 2.608 223 A HA 0.744 5.062 4.320 -0.003 0.000 0.292 223 A C -0.212 177.353 177.584 -0.031 0.000 1.066 223 A CA 0.108 52.148 52.037 0.006 0.000 0.676 223 A CB 0.964 19.938 19.000 -0.042 0.000 1.277 223 A HN 1.451 nan 8.150 nan 0.000 0.413 224 V N 1.469 121.369 119.914 -0.023 0.000 2.617 224 V HA 0.384 4.502 4.120 -0.003 0.000 0.304 224 V C 1.720 177.773 176.094 -0.069 0.000 1.040 224 V CA 2.003 64.271 62.300 -0.054 0.000 1.149 224 V CB 0.387 32.203 31.823 -0.011 0.000 0.914 224 V HN 2.484 nan 8.190 nan 0.000 0.487 225 G N 3.908 112.644 108.800 -0.106 0.000 2.168 225 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.263 225 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.263 225 G C 1.035 175.881 174.900 -0.089 0.000 0.977 225 G CA 0.614 45.651 45.100 -0.105 0.000 0.659 225 G HN 1.415 nan 8.290 nan 0.000 0.533 226 A N -0.487 122.280 122.820 -0.088 0.000 1.978 226 A HA 0.235 4.553 4.320 -0.003 0.000 0.220 226 A C 1.856 179.382 177.584 -0.097 0.000 1.170 226 A CA 1.632 53.604 52.037 -0.109 0.000 0.636 226 A CB -0.150 18.792 19.000 -0.097 0.000 0.810 226 A HN 0.947 nan 8.150 nan 0.000 0.448 227 L N 0.971 122.146 121.223 -0.081 0.000 3.073 227 L HA 0.213 4.551 4.340 -0.003 0.000 0.242 227 L C 0.320 177.115 176.870 -0.125 0.000 1.317 227 L CA -0.038 54.740 54.840 -0.104 0.000 1.081 227 L CB -0.339 41.644 42.059 -0.128 0.000 1.456 227 L HN 0.475 nan 8.230 nan 0.000 0.525 228 T N -4.502 109.995 114.554 -0.096 0.000 2.864 228 T HA 0.789 5.137 4.350 -0.003 0.000 0.289 228 T C 0.676 175.402 174.700 0.044 0.000 1.082 228 T CA 0.037 62.058 62.100 -0.132 0.000 1.009 228 T CB 2.524 71.188 68.868 -0.340 0.000 1.234 228 T HN 0.298 nan 8.240 nan 0.000 0.526 229 G N 1.353 110.222 108.800 0.116 0.000 2.622 229 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.307 229 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.307 229 G C 0.521 175.449 174.900 0.047 0.000 1.226 229 G CA 0.726 45.886 45.100 0.100 0.000 0.997 229 G HN 0.851 nan 8.290 nan 0.000 0.551 230 D N 0.498 120.890 120.400 -0.013 0.000 2.309 230 D HA -0.009 4.629 4.640 -0.003 0.000 0.212 230 D C 1.661 177.799 176.300 -0.269 0.000 0.968 230 D CA 1.512 55.423 54.000 -0.148 0.000 0.882 230 D CB -0.160 40.500 40.800 -0.233 0.000 0.918 230 D HN 0.641 nan 8.370 nan 0.000 0.503 231 H N -0.395 118.684 119.070 0.015 0.000 2.505 231 H HA 0.436 4.990 4.556 -0.003 0.000 0.289 231 H C 0.476 175.756 175.328 -0.081 0.000 1.052 231 H CA -0.273 55.771 56.048 -0.007 0.000 1.156 231 H CB 0.365 30.118 29.762 -0.016 0.000 1.507 231 H HN -0.004 nan 8.280 nan 0.000 0.548 232 A N 1.021 123.845 122.820 0.006 0.000 2.425 232 A HA 0.257 4.575 4.320 -0.003 0.000 0.242 232 A C 0.272 177.733 177.584 -0.206 0.000 1.077 232 A CA -0.405 51.594 52.037 -0.063 0.000 0.781 232 A CB 0.193 19.227 19.000 0.057 0.000 1.020 232 A HN 0.370 nan 8.150 nan 0.000 0.494 233 L N 0.881 121.809 121.223 -0.491 0.000 2.464 233 L HA 0.467 4.805 4.340 -0.003 0.000 0.264 233 L C 0.993 177.686 176.870 -0.296 0.000 1.199 233 L CA -0.066 54.277 54.840 -0.828 0.000 0.818 233 L CB 0.736 41.694 42.059 -1.836 0.000 1.102 233 L HN 0.937 nan 8.230 nan 0.000 0.473 234 T N -1.179 113.405 114.554 0.050 0.000 2.896 234 T HA 0.895 5.243 4.350 -0.003 0.000 0.297 234 T C -0.705 174.169 174.700 0.289 0.000 1.108 234 T CA -0.514 61.708 62.100 0.204 0.000 1.004 234 T CB 2.380 71.344 68.868 0.159 0.000 1.159 234 T HN 0.920 nan 8.240 nan 0.000 0.499 235 A N 0.320 123.180 122.820 0.067 0.000 2.511 235 A HA 0.967 5.285 4.320 -0.003 0.000 0.293 235 A C -1.333 176.178 177.584 -0.122 0.000 1.098 235 A CA -0.651 51.344 52.037 -0.069 0.000 0.643 235 A CB 0.699 19.463 19.000 -0.393 0.000 1.302 235 A HN 1.940 nan 8.150 nan 0.000 0.446 236 A N -0.433 122.339 122.820 -0.081 0.000 2.454 236 A HA 0.716 5.034 4.320 -0.003 0.000 0.302 236 A C -0.477 177.111 177.584 0.007 0.000 1.079 236 A CA -0.489 51.533 52.037 -0.025 0.000 0.731 236 A CB 1.061 20.072 19.000 0.017 0.000 1.299 236 A HN 1.716 nan 8.150 nan 0.000 0.413 237 V N 1.444 121.383 119.914 0.042 0.000 2.617 237 V HA 0.375 4.493 4.120 -0.003 0.000 0.304 237 V C 1.613 177.736 176.094 0.050 0.000 1.040 237 V CA 2.284 64.628 62.300 0.074 0.000 1.149 237 V CB 0.374 32.237 31.823 0.067 0.000 0.914 237 V HN 2.160 nan 8.190 nan 0.000 0.487 238 G N 3.590 112.414 108.800 0.040 0.000 2.234 238 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.235 238 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.235 238 G C 0.128 175.039 174.900 0.019 0.000 0.997 238 G CA 0.093 45.203 45.100 0.015 0.000 0.623 238 G HN 0.647 nan 8.290 nan 0.000 0.514 239 E N 0.893 121.121 120.200 0.048 0.000 2.338 239 E HA 0.420 4.768 4.350 -0.003 0.000 0.272 239 E C 0.311 176.918 176.600 0.012 0.000 1.029 239 E CA -0.328 56.102 56.400 0.049 0.000 0.872 239 E CB 0.551 30.296 29.700 0.075 0.000 1.015 239 E HN 0.341 nan 8.360 nan 0.000 0.417 240 R N 1.766 122.240 120.500 -0.043 0.000 2.207 240 R HA 0.321 4.659 4.340 -0.003 0.000 0.334 240 R C -0.847 175.289 176.300 -0.273 0.000 1.013 240 R CA -0.439 55.520 56.100 -0.235 0.000 0.858 240 R CB 1.037 31.270 30.300 -0.112 0.000 1.094 240 R HN 0.185 nan 8.270 nan 0.000 0.457 241 V N 4.780 124.476 119.914 -0.362 0.000 2.495 241 V HA 0.347 4.465 4.120 -0.003 0.000 0.298 241 V C -0.738 175.184 176.094 -0.287 0.000 1.031 241 V CA -0.969 61.225 62.300 -0.176 0.000 0.871 241 V CB 1.873 33.783 31.823 0.145 0.000 0.988 241 V HN 0.502 nan 8.190 nan 0.000 0.432 242 L N 5.856 126.933 121.223 -0.244 0.000 2.296 242 L HA 0.692 5.029 4.340 -0.003 0.000 0.286 242 L C -0.575 176.268 176.870 -0.045 0.000 1.023 242 L CA 0.053 54.792 54.840 -0.169 0.000 0.812 242 L CB 1.676 43.486 42.059 -0.415 0.000 1.223 242 L HN 0.468 nan 8.230 nan 0.000 0.421 243 V N 6.187 126.159 119.914 0.097 0.000 2.350 243 V HA 0.395 4.513 4.120 -0.003 0.000 0.285 243 V C -0.205 176.012 176.094 0.205 0.000 1.014 243 V CA -0.718 61.667 62.300 0.141 0.000 0.831 243 V CB 1.590 33.484 31.823 0.118 0.000 1.000 243 V HN 0.506 nan 8.190 nan 0.000 0.433 244 V N 4.778 124.804 119.914 0.186 0.000 2.498 244 V HA 0.375 4.493 4.120 -0.003 0.000 0.279 244 V C -0.261 176.044 176.094 0.352 0.000 1.048 244 V CA -0.348 62.098 62.300 0.244 0.000 0.967 244 V CB 1.088 32.997 31.823 0.143 0.000 0.988 244 V HN 0.940 nan 8.190 nan 0.000 0.473 245 H N 2.923 122.149 119.070 0.261 0.000 2.689 245 H HA 0.654 5.208 4.556 -0.004 0.000 0.346 245 H C -0.259 175.191 175.328 0.203 0.000 1.037 245 H CA -0.222 55.957 56.048 0.218 0.000 1.234 245 H CB 1.518 31.442 29.762 0.270 0.000 1.572 245 H HN 0.790 nan 8.280 nan 0.000 0.524 246 S N 4.540 120.442 115.700 0.338 0.000 2.599 246 S HA 0.457 4.925 4.470 -0.003 0.000 0.294 246 S C -1.092 173.633 174.600 0.208 0.000 1.094 246 S CA -0.965 57.396 58.200 0.268 0.000 0.931 246 S CB 2.460 65.792 63.200 0.221 0.000 1.093 246 S HN 0.619 nan 8.310 nan 0.000 0.488 247 Q N 0.552 120.443 119.800 0.151 0.000 2.526 247 Q HA 0.481 4.818 4.340 -0.003 0.000 0.238 247 Q C 0.032 176.066 176.000 0.058 0.000 0.866 247 Q CA -0.327 55.534 55.803 0.097 0.000 0.801 247 Q CB 1.552 30.363 28.738 0.121 0.000 1.380 247 Q HN 0.981 nan 8.270 nan 0.000 0.446 248 A N 3.072 125.898 122.820 0.011 0.000 2.167 248 A HA -0.032 4.286 4.320 -0.003 0.000 0.214 248 A C 1.163 178.720 177.584 -0.044 0.000 1.151 248 A CA 1.575 53.596 52.037 -0.027 0.000 0.735 248 A CB 0.114 19.066 19.000 -0.079 0.000 0.802 248 A HN 0.632 nan 8.150 nan 0.000 0.467 249 N N -1.922 116.774 118.700 -0.007 0.000 2.104 249 N HA 0.130 4.868 4.740 -0.003 0.000 0.227 249 N C 0.064 175.600 175.510 0.043 0.000 1.321 249 N CA -0.061 52.993 53.050 0.007 0.000 0.877 249 N CB 0.561 39.056 38.487 0.015 0.000 1.117 249 N HN 0.331 nan 8.380 nan 0.000 0.486 250 R N 0.217 120.747 120.500 0.049 0.000 2.668 250 R HA 0.270 4.608 4.340 -0.003 0.000 0.272 250 R C -1.477 174.849 176.300 0.045 0.000 1.019 250 R CA -0.612 55.521 56.100 0.055 0.000 0.894 250 R CB 0.934 31.277 30.300 0.071 0.000 1.228 250 R HN 0.008 nan 8.270 nan 0.000 0.460 251 D N 1.185 121.607 120.400 0.036 0.000 2.400 251 D HA 0.122 4.760 4.640 -0.003 0.000 0.238 251 D C -0.151 176.154 176.300 0.008 0.000 1.157 251 D CA 0.800 54.814 54.000 0.024 0.000 0.889 251 D CB 1.440 42.249 40.800 0.016 0.000 1.199 251 D HN 0.447 nan 8.370 nan 0.000 0.436 252 T N -0.458 114.087 114.554 -0.015 0.000 2.816 252 T HA 0.593 4.941 4.350 -0.003 0.000 0.299 252 T C -1.555 173.063 174.700 -0.138 0.000 1.230 252 T CA -0.991 61.073 62.100 -0.060 0.000 1.007 252 T CB 1.061 69.912 68.868 -0.027 0.000 1.289 252 T HN 0.522 nan 8.240 nan 0.000 0.508 253 R N 1.894 122.268 120.500 -0.211 0.000 2.734 253 R HA 0.394 4.732 4.340 -0.003 0.000 0.268 253 R C -3.246 172.759 176.300 -0.491 0.000 1.785 253 R CA -1.753 54.165 56.100 -0.304 0.000 1.461 253 R CB 0.738 30.935 30.300 -0.172 0.000 1.308 253 R HN 0.322 nan 8.270 nan 0.000 0.586 254 P HA -0.008 nan 4.420 nan 0.000 0.267 254 P C -1.024 175.564 177.300 -1.187 0.000 1.200 254 P CA 0.279 62.755 63.100 -1.040 0.000 0.772 254 P CB 0.381 31.451 31.700 -1.049 0.000 0.855 255 H N 1.178 119.718 119.070 -0.883 0.000 3.129 255 H HA 0.488 5.043 4.556 -0.003 0.000 0.342 255 H C -1.971 173.248 175.328 -0.182 0.000 1.092 255 H CA -0.809 54.940 56.048 -0.498 0.000 1.310 255 H CB 0.588 30.258 29.762 -0.153 0.000 1.932 255 H HN 0.173 nan 8.280 nan 0.000 0.507 256 L N 6.629 127.537 121.223 -0.524 0.000 2.264 256 L HA 0.437 4.775 4.340 -0.003 0.000 0.287 256 L C -0.858 175.801 176.870 -0.353 0.000 1.039 256 L CA -0.246 54.508 54.840 -0.142 0.000 0.829 256 L CB 0.025 42.048 42.059 -0.059 0.000 1.211 256 L HN 0.658 nan 8.230 nan 0.000 0.427 257 I N 6.590 127.189 120.570 0.048 0.000 2.664 257 I HA 0.197 4.365 4.170 -0.003 0.000 0.284 257 I C 1.422 177.637 176.117 0.162 0.000 1.154 257 I CA 1.086 62.512 61.300 0.209 0.000 1.402 257 I CB -0.062 38.128 38.000 0.317 0.000 1.395 257 I HN 0.934 nan 8.210 nan 0.000 0.545 258 G N 4.114 112.955 108.800 0.069 0.000 2.194 258 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.236 258 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.236 258 G C 0.289 175.268 174.900 0.133 0.000 0.987 258 G CA -0.223 44.900 45.100 0.039 0.000 0.635 258 G HN 0.969 nan 8.290 nan 0.000 0.520 259 G N -1.404 107.366 108.800 -0.051 0.000 3.243 259 G HA2 0.784 4.742 3.960 -0.003 0.000 0.248 259 G HA3 0.784 4.742 3.960 -0.003 0.000 0.248 259 G C -0.841 173.555 174.900 -0.839 0.000 1.267 259 G CA -0.083 44.806 45.100 -0.351 0.000 0.906 259 G HN 0.623 nan 8.290 nan 0.000 0.592 260 H N -2.570 115.991 119.070 -0.849 0.000 2.928 260 H HA 0.568 5.122 4.556 -0.003 0.000 0.285 260 H C -0.143 174.937 175.328 -0.414 0.000 1.438 260 H CA -0.148 55.672 56.048 -0.380 0.000 1.176 260 H CB 1.623 31.310 29.762 -0.125 0.000 1.864 260 H HN 0.801 nan 8.280 nan 0.000 0.567 261 G N 0.211 109.021 108.800 0.016 0.000 2.873 261 G HA2 0.163 4.121 3.960 -0.003 0.000 0.340 261 G HA3 0.163 4.121 3.960 -0.003 0.000 0.340 261 G C -0.268 174.544 174.900 -0.146 0.000 1.171 261 G CA -0.394 44.563 45.100 -0.239 0.000 1.113 261 G HN 0.543 nan 8.290 nan 0.000 0.471 262 D N 1.078 121.489 120.400 0.018 0.000 2.123 262 D HA -0.090 4.548 4.640 -0.003 0.000 0.196 262 D C -0.152 175.768 176.300 -0.633 0.000 0.992 262 D CA 1.641 55.510 54.000 -0.219 0.000 0.833 262 D CB 0.107 40.867 40.800 -0.066 0.000 0.954 262 D HN 0.480 nan 8.370 nan 0.000 0.455 263 Y N -0.844 119.383 120.300 -0.121 0.000 2.346 263 Y HA 0.448 4.996 4.550 -0.003 0.000 0.332 263 Y C -0.441 175.168 175.900 -0.485 0.000 0.985 263 Y CA -0.819 57.058 58.100 -0.372 0.000 1.112 263 Y CB 2.193 40.388 38.460 -0.441 0.000 1.170 263 Y HN -0.403 nan 8.280 nan 0.000 0.447 264 V N 2.631 122.230 119.914 -0.525 0.000 2.638 264 V HA 0.325 4.442 4.120 -0.003 0.000 0.306 264 V C -1.111 174.704 176.094 -0.464 0.000 1.052 264 V CA -1.146 60.848 62.300 -0.511 0.000 0.885 264 V CB 2.273 33.663 31.823 -0.721 0.000 0.999 264 V HN 0.760 nan 8.190 nan 0.000 0.424 265 W N 3.457 124.721 121.300 -0.060 0.000 2.313 265 W HA 0.418 5.075 4.660 -0.004 0.000 0.315 265 W C 1.010 177.505 176.519 -0.039 0.000 0.917 265 W CA -0.330 57.011 57.345 -0.006 0.000 1.626 265 W CB 1.233 30.737 29.460 0.073 0.000 1.574 265 W HN 0.861 nan 8.180 nan 0.000 0.395 266 A N 1.830 124.710 122.820 0.099 0.000 1.917 266 A HA -0.237 4.081 4.320 -0.003 0.000 0.219 266 A C 1.911 179.588 177.584 0.154 0.000 1.182 266 A CA 2.660 54.791 52.037 0.157 0.000 0.633 266 A CB -0.658 18.443 19.000 0.168 0.000 0.819 266 A HN 0.420 nan 8.150 nan 0.000 0.448 267 T N -4.165 110.450 114.554 0.103 0.000 3.163 267 T HA 0.431 4.779 4.350 -0.003 0.000 0.252 267 T C 1.190 175.864 174.700 -0.044 0.000 1.056 267 T CA 0.906 63.032 62.100 0.045 0.000 0.947 267 T CB -0.140 68.747 68.868 0.033 0.000 1.016 267 T HN 1.716 nan 8.240 nan 0.000 0.554 268 G N 2.127 110.918 108.800 -0.015 0.000 2.258 268 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.274 268 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.274 268 G C -0.156 174.379 174.900 -0.608 0.000 1.021 268 G CA -0.029 44.933 45.100 -0.229 0.000 0.798 268 G HN 0.555 nan 8.290 nan 0.000 0.507 269 K N -0.089 120.086 120.400 -0.374 0.000 2.367 269 K HA 0.476 4.794 4.320 -0.003 0.000 0.263 269 K C 0.658 177.118 176.600 -0.234 0.000 1.000 269 K CA -1.290 54.730 56.287 -0.444 0.000 0.891 269 K CB 0.657 33.030 32.500 -0.211 0.000 1.117 269 K HN -0.007 nan 8.250 nan 0.000 0.443 270 F N 1.000 120.813 119.950 -0.230 0.000 2.494 270 F HA -0.021 4.504 4.527 -0.003 0.000 0.298 270 F C 1.751 177.553 175.800 0.003 0.000 1.106 270 F CA 0.634 58.478 58.000 -0.259 0.000 1.452 270 F CB -0.363 38.416 39.000 -0.369 0.000 1.085 270 F HN 0.330 nan 8.300 nan 0.000 0.569 271 R N 0.096 120.702 120.500 0.175 0.000 2.307 271 R HA 0.011 4.349 4.340 -0.003 0.000 0.199 271 R C 0.015 176.416 176.300 0.168 0.000 1.000 271 R CA 0.235 56.426 56.100 0.152 0.000 1.023 271 R CB -0.285 30.077 30.300 0.104 0.000 0.908 271 R HN 0.218 nan 8.270 nan 0.000 0.473 272 N N 1.670 120.507 118.700 0.228 0.000 2.443 272 N HA 0.232 4.970 4.740 -0.003 0.000 0.295 272 N C -2.522 173.176 175.510 0.313 0.000 1.076 272 N CA -1.536 51.647 53.050 0.220 0.000 0.919 272 N CB 1.507 40.110 38.487 0.193 0.000 1.176 272 N HN -0.059 nan 8.380 nan 0.000 0.487 273 P HA 0.179 nan 4.420 nan 0.000 0.272 273 P C -2.567 174.698 177.300 -0.059 0.000 1.223 273 P CA -0.859 62.309 63.100 0.113 0.000 0.784 273 P CB 0.090 31.815 31.700 0.043 0.000 0.923 274 P HA 0.165 nan 4.420 nan 0.000 0.274 274 P C -0.513 176.558 177.300 -0.382 0.000 1.237 274 P CA -0.036 62.582 63.100 -0.803 0.000 0.793 274 P CB 0.770 31.620 31.700 -1.417 0.000 0.977 275 D N 1.056 121.243 120.400 -0.355 0.000 2.302 275 D HA 0.309 4.947 4.640 -0.003 0.000 0.248 275 D C 0.294 176.440 176.300 -0.258 0.000 1.094 275 D CA -0.021 53.849 54.000 -0.217 0.000 0.897 275 D CB 0.916 41.625 40.800 -0.151 0.000 1.200 275 D HN 0.236 nan 8.370 nan 0.000 0.429 276 L N 1.103 122.198 121.223 -0.213 0.000 2.352 276 L HA 0.236 4.574 4.340 -0.003 0.000 0.269 276 L C 0.440 177.176 176.870 -0.224 0.000 1.034 276 L CA -0.865 53.801 54.840 -0.289 0.000 0.806 276 L CB 0.872 42.770 42.059 -0.269 0.000 1.244 276 L HN 0.286 nan 8.230 nan 0.000 0.447 277 D N 0.424 120.663 120.400 -0.267 0.000 2.737 277 D HA -0.155 4.483 4.640 -0.003 0.000 0.233 277 D C 0.031 176.306 176.300 -0.041 0.000 1.155 277 D CA 0.844 54.733 54.000 -0.184 0.000 0.667 277 D CB -0.683 39.999 40.800 -0.197 0.000 1.060 277 D HN 0.483 nan 8.370 nan 0.000 0.427 278 Q N 0.172 119.969 119.800 -0.006 0.000 2.337 278 Q HA 0.065 4.403 4.340 -0.003 0.000 0.270 278 Q C 1.795 177.999 176.000 0.340 0.000 1.002 278 Q CA 0.356 56.254 55.803 0.157 0.000 0.888 278 Q CB 0.773 29.617 28.738 0.178 0.000 1.222 278 Q HN 0.601 nan 8.270 nan 0.000 0.400 279 E N 0.732 121.131 120.200 0.331 0.000 2.127 279 E HA 0.051 4.399 4.350 -0.003 0.000 0.191 279 E C -0.259 176.570 176.600 0.381 0.000 0.964 279 E CA 0.565 57.165 56.400 0.332 0.000 0.832 279 E CB 0.426 30.261 29.700 0.226 0.000 0.790 279 E HN 0.400 nan 8.360 nan 0.000 0.465 280 T N 0.455 115.180 114.554 0.285 0.000 2.923 280 T HA 0.474 4.822 4.350 -0.003 0.000 0.311 280 T C -1.848 172.978 174.700 0.210 0.000 1.183 280 T CA -0.806 61.314 62.100 0.033 0.000 1.020 280 T CB 1.319 70.110 68.868 -0.128 0.000 1.165 280 T HN 0.399 nan 8.240 nan 0.000 0.482 281 W N 1.801 123.106 121.300 0.008 0.000 3.032 281 W HA 0.792 5.450 4.660 -0.003 0.000 0.335 281 W C -1.721 174.787 176.519 -0.019 0.000 1.154 281 W CA -1.294 56.049 57.345 -0.003 0.000 1.204 281 W CB 0.946 30.412 29.460 0.010 0.000 1.416 281 W HN 0.451 nan 8.180 nan 0.000 0.521 282 L N 4.565 125.875 121.223 0.145 0.000 2.265 282 L HA 0.530 4.867 4.340 -0.003 0.000 0.288 282 L C -0.815 176.117 176.870 0.104 0.000 1.058 282 L CA -0.845 54.027 54.840 0.053 0.000 0.809 282 L CB 0.664 42.749 42.059 0.042 0.000 1.179 282 L HN 0.699 nan 8.230 nan 0.000 0.429 283 I N 7.672 128.273 120.570 0.053 0.000 2.359 283 I HA 0.281 4.449 4.170 -0.003 0.000 0.284 283 I C -2.113 174.039 176.117 0.058 0.000 1.018 283 I CA -1.900 59.451 61.300 0.086 0.000 1.173 283 I CB 1.773 39.823 38.000 0.083 0.000 1.326 283 I HN 0.428 nan 8.210 nan 0.000 0.462 284 P HA 0.050 nan 4.420 nan 0.000 0.269 284 P C 0.321 177.661 177.300 0.068 0.000 1.209 284 P CA -0.163 62.971 63.100 0.057 0.000 0.776 284 P CB 0.560 32.294 31.700 0.055 0.000 0.876 285 G N 1.501 110.337 108.800 0.059 0.000 2.321 285 G HA2 0.306 4.264 3.960 -0.003 0.000 0.237 285 G HA3 0.306 4.264 3.960 -0.003 0.000 0.237 285 G C 0.947 175.898 174.900 0.085 0.000 1.282 285 G CA 0.318 45.456 45.100 0.064 0.000 0.886 285 G HN 0.902 nan 8.290 nan 0.000 0.528 286 G N 1.022 109.885 108.800 0.106 0.000 2.132 286 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.234 286 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.234 286 G C 0.281 175.333 174.900 0.253 0.000 0.989 286 G CA 0.522 45.743 45.100 0.202 0.000 0.676 286 G HN 1.257 nan 8.290 nan 0.000 0.522 287 T N -0.572 114.078 114.554 0.159 0.000 2.896 287 T HA 0.839 5.187 4.350 -0.003 0.000 0.297 287 T C -0.185 174.580 174.700 0.107 0.000 1.108 287 T CA 0.161 62.343 62.100 0.136 0.000 1.004 287 T CB 2.228 71.154 68.868 0.095 0.000 1.159 287 T HN 1.546 nan 8.240 nan 0.000 0.499 288 A N 0.664 123.520 122.820 0.060 0.000 2.365 288 A HA 0.945 5.263 4.320 -0.003 0.000 0.318 288 A C 0.069 177.679 177.584 0.044 0.000 1.091 288 A CA -0.590 51.486 52.037 0.066 0.000 0.763 288 A CB 1.425 20.425 19.000 0.001 0.000 1.248 288 A HN 1.118 nan 8.150 nan 0.000 0.442 289 G N -0.572 108.318 108.800 0.150 0.000 2.714 289 G HA2 0.844 4.802 3.960 -0.003 0.000 0.292 289 G HA3 0.844 4.802 3.960 -0.003 0.000 0.292 289 G C -0.810 174.234 174.900 0.240 0.000 1.308 289 G CA -0.131 45.077 45.100 0.179 0.000 0.964 289 G HN 1.787 nan 8.290 nan 0.000 0.484 290 A N -1.026 121.963 122.820 0.282 0.000 2.455 290 A HA 0.907 5.225 4.320 -0.003 0.000 0.300 290 A C -0.476 177.307 177.584 0.333 0.000 1.040 290 A CA -0.015 52.227 52.037 0.341 0.000 0.697 290 A CB 1.605 20.831 19.000 0.377 0.000 1.265 290 A HN 2.123 nan 8.150 nan 0.000 0.407 291 A N 1.261 124.226 122.820 0.242 0.000 2.371 291 A HA 0.782 5.100 4.320 -0.003 0.000 0.311 291 A C -1.346 176.382 177.584 0.241 0.000 1.068 291 A CA -0.393 51.674 52.037 0.050 0.000 0.744 291 A CB 0.822 19.682 19.000 -0.233 0.000 1.239 291 A HN 1.463 nan 8.150 nan 0.000 0.435 292 F N 2.540 122.563 119.950 0.121 0.000 2.458 292 F HA 0.706 5.231 4.527 -0.004 0.000 0.336 292 F C -1.182 174.725 175.800 0.178 0.000 1.114 292 F CA -0.624 57.497 58.000 0.202 0.000 0.987 292 F CB 1.332 40.523 39.000 0.318 0.000 1.130 292 F HN 0.606 nan 8.300 nan 0.000 0.458 293 Y N 3.254 123.429 120.300 -0.208 0.000 2.513 293 Y HA 0.495 5.043 4.550 -0.003 0.000 0.340 293 Y C -1.201 174.467 175.900 -0.386 0.000 1.055 293 Y CA -1.021 56.934 58.100 -0.243 0.000 1.020 293 Y CB 2.096 40.295 38.460 -0.436 0.000 1.301 293 Y HN 0.524 nan 8.280 nan 0.000 0.453 294 T N 6.744 120.731 114.554 -0.946 0.000 2.772 294 T HA 0.402 4.750 4.350 -0.003 0.000 0.288 294 T C -0.812 173.212 174.700 -1.127 0.000 0.994 294 T CA -0.293 61.383 62.100 -0.707 0.000 0.951 294 T CB -0.265 68.432 68.868 -0.284 0.000 0.933 294 T HN 0.346 nan 8.240 nan 0.000 0.447 295 F N 2.474 122.049 119.950 -0.625 0.000 2.529 295 F HA 0.260 4.785 4.527 -0.004 0.000 0.365 295 F C 1.797 177.463 175.800 -0.225 0.000 1.102 295 F CA -0.064 57.694 58.000 -0.404 0.000 1.271 295 F CB 0.696 39.550 39.000 -0.243 0.000 1.120 295 F HN 0.462 nan 8.300 nan 0.000 0.579 296 R N 0.502 121.041 120.500 0.066 0.000 2.521 296 R HA 0.187 4.525 4.340 -0.003 0.000 0.289 296 R C -0.481 175.836 176.300 0.028 0.000 0.936 296 R CA -0.127 55.985 56.100 0.019 0.000 1.089 296 R CB 0.696 30.975 30.300 -0.036 0.000 1.348 296 R HN 0.513 nan 8.270 nan 0.000 0.536 297 Q N 0.937 120.843 119.800 0.176 0.000 2.372 297 Q HA 0.406 4.744 4.340 -0.003 0.000 0.273 297 Q C -2.660 173.548 176.000 0.346 0.000 1.078 297 Q CA -2.021 53.837 55.803 0.092 0.000 0.806 297 Q CB 3.071 31.777 28.738 -0.052 0.000 1.332 297 Q HN -0.069 nan 8.270 nan 0.000 0.435 298 P HA 0.558 nan 4.420 nan 0.000 0.282 298 P C 0.018 177.550 177.300 0.385 0.000 1.287 298 P CA 0.199 63.497 63.100 0.330 0.000 0.792 298 P CB 1.152 33.010 31.700 0.263 0.000 1.163 299 G N -1.725 107.247 108.800 0.286 0.000 2.422 299 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.607 299 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.607 299 G C -1.309 173.728 174.900 0.229 0.000 1.270 299 G CA -0.560 44.662 45.100 0.203 0.000 0.992 299 G HN 0.444 nan 8.290 nan 0.000 0.499 300 V N 0.769 120.752 119.914 0.114 0.000 2.509 300 V HA 0.637 4.754 4.120 -0.003 0.000 0.284 300 V C -0.376 175.793 176.094 0.124 0.000 1.047 300 V CA -0.173 62.212 62.300 0.142 0.000 0.952 300 V CB 0.949 32.772 31.823 0.001 0.000 0.988 300 V HN 0.626 nan 8.190 nan 0.000 0.469 301 Y N 1.825 122.242 120.300 0.195 0.000 2.485 301 Y HA 0.733 5.281 4.550 -0.003 0.000 0.345 301 Y C 0.301 176.389 175.900 0.315 0.000 0.998 301 Y CA -0.855 57.406 58.100 0.269 0.000 1.059 301 Y CB 2.037 40.722 38.460 0.375 0.000 1.234 301 Y HN 0.673 nan 8.280 nan 0.000 0.461 302 A N 2.361 125.459 122.820 0.463 0.000 2.288 302 A HA 0.537 4.855 4.320 -0.003 0.000 0.320 302 A C -2.007 175.876 177.584 0.499 0.000 1.217 302 A CA -0.566 51.760 52.037 0.481 0.000 0.840 302 A CB 0.140 19.389 19.000 0.415 0.000 1.179 302 A HN 0.674 nan 8.150 nan 0.000 0.504 303 Y N 3.690 124.224 120.300 0.389 0.000 2.353 303 Y HA 0.517 5.065 4.550 -0.003 0.000 0.340 303 Y C -0.150 175.950 175.900 0.333 0.000 0.972 303 Y CA -0.498 57.806 58.100 0.339 0.000 1.157 303 Y CB 1.217 39.883 38.460 0.344 0.000 1.157 303 Y HN 0.841 nan 8.280 nan 0.000 0.495 304 V N 3.215 123.036 119.914 -0.155 0.000 3.181 304 V HA 0.553 4.671 4.120 -0.003 0.000 0.308 304 V C -1.062 174.909 176.094 -0.205 0.000 1.214 304 V CA -1.252 60.968 62.300 -0.134 0.000 1.053 304 V CB 2.013 33.665 31.823 -0.284 0.000 1.069 304 V HN 0.783 nan 8.190 nan 0.000 0.441 305 N N 1.171 119.784 118.700 -0.145 0.000 2.411 305 N HA 0.155 4.893 4.740 -0.003 0.000 0.259 305 N C 0.394 175.786 175.510 -0.198 0.000 1.103 305 N CA 0.022 52.984 53.050 -0.146 0.000 0.954 305 N CB 0.399 38.818 38.487 -0.113 0.000 1.085 305 N HN 0.957 nan 8.380 nan 0.000 0.485 306 H N 3.073 122.010 119.070 -0.221 0.000 2.611 306 H HA 0.004 4.557 4.556 -0.004 0.000 0.283 306 H C -0.425 174.817 175.328 -0.143 0.000 1.075 306 H CA 0.278 56.209 56.048 -0.195 0.000 1.184 306 H CB -0.249 29.361 29.762 -0.253 0.000 1.294 306 H HN 0.622 nan 8.280 nan 0.000 0.619 307 N N 0.747 119.405 118.700 -0.071 0.000 2.558 307 N HA 0.054 4.792 4.740 -0.003 0.000 0.233 307 N C 1.125 176.571 175.510 -0.107 0.000 1.038 307 N CA -0.316 52.708 53.050 -0.044 0.000 0.934 307 N CB 0.425 38.882 38.487 -0.051 0.000 1.175 307 N HN 0.165 nan 8.380 nan 0.000 0.512 308 L N 3.053 124.219 121.223 -0.096 0.000 2.263 308 L HA -0.209 4.129 4.340 -0.003 0.000 0.216 308 L C 1.647 178.530 176.870 0.021 0.000 1.111 308 L CA 0.966 55.779 54.840 -0.044 0.000 0.773 308 L CB -0.387 41.697 42.059 0.041 0.000 0.906 308 L HN 0.726 nan 8.230 nan 0.000 0.439 309 I N -0.447 120.113 120.570 -0.017 0.000 2.277 309 I HA -0.200 3.968 4.170 -0.003 0.000 0.243 309 I C 2.394 178.469 176.117 -0.070 0.000 1.094 309 I CA 1.096 62.386 61.300 -0.017 0.000 1.393 309 I CB -0.256 37.730 38.000 -0.022 0.000 1.078 309 I HN 0.226 nan 8.210 nan 0.000 0.417 310 E N 1.169 121.306 120.200 -0.105 0.000 2.153 310 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 310 E C 2.245 178.701 176.600 -0.239 0.000 0.988 310 E CA 1.302 57.612 56.400 -0.150 0.000 0.811 310 E CB -0.126 29.494 29.700 -0.134 0.000 0.746 310 E HN 0.527 nan 8.360 nan 0.000 0.466 311 A N 0.760 123.395 122.820 -0.309 0.000 1.835 311 A HA -0.070 4.248 4.320 -0.003 0.000 0.213 311 A C 1.719 178.962 177.584 -0.568 0.000 1.210 311 A CA 0.894 52.604 52.037 -0.546 0.000 0.605 311 A CB -0.571 17.976 19.000 -0.755 0.000 0.860 311 A HN 0.154 nan 8.150 nan 0.000 0.447 312 F N -0.218 119.649 119.950 -0.138 0.000 2.615 312 F HA 0.126 4.651 4.527 -0.004 0.000 0.297 312 F C 2.319 178.065 175.800 -0.091 0.000 1.124 312 F CA 0.832 58.771 58.000 -0.102 0.000 1.451 312 F CB 0.222 39.173 39.000 -0.082 0.000 1.103 312 F HN 0.178 nan 8.300 nan 0.000 0.569 313 E N -0.345 119.869 120.200 0.024 0.000 2.228 313 E HA 0.193 4.541 4.350 -0.003 0.000 0.197 313 E C 2.249 178.805 176.600 -0.074 0.000 0.909 313 E CA 0.481 56.873 56.400 -0.013 0.000 0.911 313 E CB -0.229 29.460 29.700 -0.017 0.000 0.887 313 E HN 0.292 nan 8.360 nan 0.000 0.481 314 L N -0.510 120.644 121.223 -0.115 0.000 2.418 314 L HA 0.179 4.517 4.340 -0.003 0.000 0.218 314 L C 1.392 178.170 176.870 -0.154 0.000 1.125 314 L CA 0.884 55.636 54.840 -0.146 0.000 0.835 314 L CB 0.053 42.024 42.059 -0.147 0.000 0.953 314 L HN 0.315 nan 8.230 nan 0.000 0.454 315 G N -0.371 108.305 108.800 -0.207 0.000 2.205 315 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.180 315 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.180 315 G C 0.454 175.063 174.900 -0.484 0.000 1.004 315 G CA -0.138 44.809 45.100 -0.255 0.000 0.670 315 G HN 0.333 nan 8.290 nan 0.000 0.496 316 A N 0.260 122.718 122.820 -0.604 0.000 3.063 316 A HA 0.844 5.162 4.320 -0.003 0.000 0.263 316 A C 0.705 177.567 177.584 -1.203 0.000 1.736 316 A CA 1.237 52.618 52.037 -1.094 0.000 1.408 316 A CB -0.736 17.876 19.000 -0.648 0.000 1.108 316 A HN 2.066 nan 8.150 nan 0.000 0.621 317 A N 0.205 122.399 122.820 -1.042 0.000 2.459 317 A HA 0.800 5.118 4.320 -0.003 0.000 0.296 317 A C -0.021 177.474 177.584 -0.148 0.000 1.039 317 A CA 0.101 51.847 52.037 -0.486 0.000 0.698 317 A CB 1.109 19.785 19.000 -0.540 0.000 1.261 317 A HN 1.380 nan 8.150 nan 0.000 0.405 318 G N 0.060 109.004 108.800 0.241 0.000 2.730 318 G HA2 0.709 4.667 3.960 -0.003 0.000 0.289 318 G HA3 0.709 4.667 3.960 -0.003 0.000 0.289 318 G C -1.175 173.882 174.900 0.262 0.000 1.341 318 G CA -0.543 44.662 45.100 0.174 0.000 0.932 318 G HN 0.837 nan 8.290 nan 0.000 0.481 319 H N -1.410 117.710 119.070 0.084 0.000 2.797 319 H HA 0.559 5.113 4.556 -0.004 0.000 0.372 319 H C -1.542 173.778 175.328 -0.014 0.000 1.168 319 H CA -0.584 55.537 56.048 0.123 0.000 1.163 319 H CB 2.859 32.688 29.762 0.111 0.000 1.778 319 H HN 0.269 nan 8.280 nan 0.000 0.551 320 F N 1.440 121.547 119.950 0.261 0.000 2.518 320 F HA 0.320 4.845 4.527 -0.004 0.000 0.323 320 F C -0.407 175.466 175.800 0.122 0.000 1.129 320 F CA -0.762 57.304 58.000 0.110 0.000 0.920 320 F CB 1.598 40.653 39.000 0.091 0.000 1.160 320 F HN 0.221 nan 8.300 nan 0.000 0.440 321 K N 4.243 124.787 120.400 0.240 0.000 2.316 321 K HA 0.600 4.918 4.320 -0.003 0.000 0.267 321 K C -1.234 175.434 176.600 0.113 0.000 1.025 321 K CA -0.588 55.802 56.287 0.171 0.000 0.896 321 K CB 1.845 34.413 32.500 0.114 0.000 1.124 321 K HN 0.288 nan 8.250 nan 0.000 0.451 322 V N 2.740 122.722 119.914 0.113 0.000 2.417 322 V HA 0.253 4.371 4.120 -0.003 0.000 0.291 322 V C 0.454 176.594 176.094 0.076 0.000 1.024 322 V CA -0.858 61.441 62.300 -0.001 0.000 0.861 322 V CB 1.494 33.247 31.823 -0.116 0.000 0.985 322 V HN 0.865 nan 8.190 nan 0.000 0.436 323 T N 1.262 115.843 114.554 0.044 0.000 2.902 323 T HA 0.899 5.247 4.350 -0.003 0.000 0.280 323 T C 0.241 174.988 174.700 0.078 0.000 0.992 323 T CA 0.136 62.278 62.100 0.069 0.000 1.015 323 T CB 1.720 70.620 68.868 0.053 0.000 1.044 323 T HN 1.802 nan 8.240 nan 0.000 0.520 324 G N 0.058 108.912 108.800 0.090 0.000 2.353 324 G HA2 0.171 4.129 3.960 -0.003 0.000 0.424 324 G HA3 0.171 4.129 3.960 -0.003 0.000 0.424 324 G C -1.324 173.648 174.900 0.120 0.000 1.320 324 G CA -0.740 44.415 45.100 0.091 0.000 0.995 324 G HN 1.006 nan 8.290 nan 0.000 0.580 325 E N -0.005 120.259 120.200 0.107 0.000 2.283 325 E HA 0.327 4.675 4.350 -0.003 0.000 0.278 325 E C 0.014 176.712 176.600 0.163 0.000 1.027 325 E CA -0.890 55.590 56.400 0.132 0.000 0.843 325 E CB 0.756 30.510 29.700 0.090 0.000 1.062 325 E HN 0.565 nan 8.360 nan 0.000 0.401 326 W N 5.159 126.489 121.300 0.050 0.000 2.181 326 W HA 0.078 4.736 4.660 -0.003 0.000 0.335 326 W C -0.534 176.015 176.519 0.051 0.000 1.310 326 W CA -0.224 57.154 57.345 0.054 0.000 1.226 326 W CB 0.835 30.320 29.460 0.042 0.000 1.155 326 W HN 0.502 nan 8.180 nan 0.000 0.565 327 N N 4.458 122.667 118.700 -0.817 0.000 2.609 327 N HA 0.017 4.755 4.740 -0.003 0.000 0.234 327 N C 0.302 175.517 175.510 -0.492 0.000 1.001 327 N CA -0.038 52.718 53.050 -0.490 0.000 0.926 327 N CB 0.446 38.700 38.487 -0.388 0.000 1.130 327 N HN 0.375 nan 8.380 nan 0.000 0.510 328 D N 1.517 121.896 120.400 -0.034 0.000 2.348 328 D HA -0.143 4.495 4.640 -0.003 0.000 0.216 328 D C 0.831 177.179 176.300 0.080 0.000 0.970 328 D CA 0.771 54.884 54.000 0.188 0.000 0.889 328 D CB 0.466 41.414 40.800 0.247 0.000 0.912 328 D HN 0.656 nan 8.370 nan 0.000 0.524 329 D N 0.345 120.745 120.400 -0.001 0.000 2.123 329 D HA -0.058 4.580 4.640 -0.003 0.000 0.200 329 D C 2.259 178.552 176.300 -0.012 0.000 0.976 329 D CA 0.569 54.569 54.000 0.001 0.000 0.831 329 D CB 0.037 40.829 40.800 -0.014 0.000 0.974 329 D HN 0.085 nan 8.370 nan 0.000 0.469 330 L N -0.891 120.290 121.223 -0.069 0.000 2.093 330 L HA 0.068 4.406 4.340 -0.003 0.000 0.208 330 L C 1.165 178.029 176.870 -0.009 0.000 1.085 330 L CA 0.529 55.332 54.840 -0.063 0.000 0.755 330 L CB -0.125 41.853 42.059 -0.134 0.000 0.904 330 L HN 0.240 nan 8.230 nan 0.000 0.435 331 M N -1.475 118.134 119.600 0.015 0.000 2.426 331 M HA 0.343 4.821 4.480 -0.003 0.000 0.289 331 M C -1.495 175.027 176.300 0.371 0.000 1.168 331 M CA -0.175 55.231 55.300 0.177 0.000 0.933 331 M CB 2.485 35.225 32.600 0.233 0.000 1.750 331 M HN -0.209 nan 8.290 nan 0.000 0.494 332 T N 1.340 116.069 114.554 0.292 0.000 2.977 332 T HA 0.340 4.688 4.350 -0.003 0.000 0.345 332 T C -1.781 173.000 174.700 0.136 0.000 1.562 332 T CA -0.386 61.877 62.100 0.271 0.000 1.090 332 T CB 1.833 70.841 68.868 0.232 0.000 1.383 332 T HN 0.741 nan 8.240 nan 0.000 0.484 333 S N 2.367 118.110 115.700 0.072 0.000 2.499 333 S HA 0.557 5.025 4.470 -0.003 0.000 0.275 333 S C -0.171 174.447 174.600 0.030 0.000 1.257 333 S CA -0.496 57.721 58.200 0.028 0.000 1.050 333 S CB 0.081 63.269 63.200 -0.020 0.000 0.937 333 S HN 0.567 nan 8.310 nan 0.000 0.490 334 V N 7.068 126.999 119.914 0.029 0.000 2.385 334 V HA 0.291 4.409 4.120 -0.003 0.000 0.269 334 V C 0.540 176.643 176.094 0.014 0.000 1.043 334 V CA -0.545 61.771 62.300 0.026 0.000 0.906 334 V CB 1.040 32.880 31.823 0.028 0.000 0.995 334 V HN 0.759 nan 8.190 nan 0.000 0.467 335 V N 0.000 119.921 119.914 0.011 0.000 2.409 335 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 335 V CA 0.000 62.303 62.300 0.005 0.000 1.235 335 V CB 0.000 31.825 31.823 0.003 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556