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 3fa5_1_A DATA FIRST_RESID 6 DATA SEQUENCE GKPCIICVAI TGSLPTKENN PAVPITLAEQ VESTHEAFEA GASIAHCHVR DATA SEQUENCE DDEGRPTSDP DRFAALKEGL ERHCPGXIVQ LSTGGRSGAG QARGAXLPLC DATA SEQUENCE PDXASLSVGS NNFPTRVYEN PPDLVDWLAA EXLKYDIKPE IEAFDLSHIL DATA SEQUENCE QAKRXAGDGR LAGTPYVQFV XGVRNAXPAD RDVFDYYIHT VRRLFGEDAP DATA SEQUENCE WCAAGIGPSQ IVLNEWAISS GGHARTGLED NVRLDRDRLA PSNAALVGRA DATA SEQUENCE VELCEKYERP VATWRQARQI LGLRXV 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.907 174.900 0.012 0.000 0.946 6 G CA 0.000 45.112 45.100 0.020 0.000 0.502 7 K N 1.502 121.908 120.400 0.009 0.000 2.234 7 K HA 0.612 4.932 4.320 -0.000 0.000 0.282 7 K C -2.497 174.101 176.600 -0.002 0.000 1.039 7 K CA -1.492 54.794 56.287 -0.002 0.000 0.928 7 K CB 1.395 33.884 32.500 -0.018 0.000 1.039 7 K HN 0.166 nan 8.250 nan 0.000 0.470 8 P HA 0.187 nan 4.420 nan 0.000 0.271 8 P C -0.687 176.660 177.300 0.078 0.000 1.216 8 P CA -0.388 62.733 63.100 0.036 0.000 0.776 8 P CB 0.547 32.265 31.700 0.031 0.000 0.881 9 C N 5.556 124.903 119.300 0.079 0.000 2.281 9 C HA 0.521 4.980 4.460 -0.000 0.000 0.323 9 C C -0.020 175.086 174.990 0.194 0.000 1.270 9 C CA -0.725 58.373 59.018 0.134 0.000 1.559 9 C CB -1.461 26.298 27.740 0.031 0.000 2.239 9 C HN 0.469 nan 8.230 nan 0.000 0.488 10 I N 6.949 127.726 120.570 0.345 0.000 2.441 10 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 10 I C 0.080 176.263 176.117 0.111 0.000 1.049 10 I CA 0.262 61.616 61.300 0.090 0.000 1.381 10 I CB 0.808 38.711 38.000 -0.162 0.000 1.409 10 I HN 0.492 nan 8.210 nan 0.000 0.523 11 I N 6.051 126.672 120.570 0.085 0.000 2.378 11 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 11 I C -0.344 175.827 176.117 0.090 0.000 0.992 11 I CA -0.437 60.913 61.300 0.083 0.000 1.154 11 I CB 1.721 39.762 38.000 0.068 0.000 1.315 11 I HN 0.590 nan 8.210 nan 0.000 0.448 12 C N 7.108 126.461 119.300 0.088 0.000 2.355 12 C HA 0.725 5.185 4.460 -0.000 0.000 0.332 12 C C -0.351 174.692 174.990 0.088 0.000 1.255 12 C CA -0.388 58.689 59.018 0.098 0.000 1.792 12 C CB 1.167 28.967 27.740 0.100 0.000 2.300 12 C HN 0.637 nan 8.230 nan 0.000 0.515 13 V N 6.711 126.688 119.914 0.105 0.000 2.407 13 V HA 0.753 4.873 4.120 -0.000 0.000 0.291 13 V C 0.228 176.399 176.094 0.128 0.000 1.018 13 V CA -0.006 62.351 62.300 0.094 0.000 0.842 13 V CB 1.317 33.192 31.823 0.086 0.000 0.996 13 V HN 1.253 nan 8.190 nan 0.000 0.426 14 A N 6.963 129.852 122.820 0.115 0.000 2.391 14 A HA 0.480 4.800 4.320 -0.000 0.000 0.316 14 A C 0.929 178.588 177.584 0.125 0.000 1.381 14 A CA -0.290 51.858 52.037 0.184 0.000 0.998 14 A CB 0.096 19.161 19.000 0.108 0.000 1.147 14 A HN 1.217 nan 8.150 nan 0.000 0.545 15 I N -0.186 120.461 120.570 0.129 0.000 2.716 15 I HA 0.033 4.203 4.170 -0.000 0.000 0.259 15 I C 1.049 177.184 176.117 0.030 0.000 1.172 15 I CA 1.721 63.062 61.300 0.068 0.000 1.478 15 I CB 0.077 38.114 38.000 0.062 0.000 1.104 15 I HN 0.389 nan 8.210 nan 0.000 0.439 16 T N -0.504 114.060 114.554 0.017 0.000 3.340 16 T HA 0.425 4.775 4.350 -0.000 0.000 0.272 16 T C 0.930 175.551 174.700 -0.132 0.000 0.965 16 T CA 0.471 62.551 62.100 -0.034 0.000 1.040 16 T CB 0.156 69.017 68.868 -0.011 0.000 1.183 16 T HN 0.652 nan 8.240 nan 0.000 0.478 17 G N 1.372 109.986 108.800 -0.310 0.000 2.641 17 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 17 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 17 G C 0.760 175.372 174.900 -0.479 0.000 1.315 17 G CA 0.282 44.936 45.100 -0.745 0.000 0.907 17 G HN 0.372 nan 8.290 nan 0.000 0.572 18 S N -1.012 114.516 115.700 -0.285 0.000 2.545 18 S HA 0.281 4.751 4.470 -0.000 0.000 0.232 18 S C 2.325 176.917 174.600 -0.012 0.000 1.070 18 S CA 0.902 59.097 58.200 -0.007 0.000 0.923 18 S CB 0.071 63.357 63.200 0.143 0.000 0.806 18 S HN 0.458 nan 8.310 nan 0.000 0.506 19 L N 1.171 122.367 121.223 -0.046 0.000 2.316 19 L HA 0.198 4.538 4.340 -0.000 0.000 0.207 19 L C -1.889 174.957 176.870 -0.040 0.000 1.070 19 L CA 0.022 54.841 54.840 -0.035 0.000 0.820 19 L CB -1.486 40.544 42.059 -0.048 0.000 0.992 19 L HN 0.098 nan 8.230 nan 0.000 0.466 20 P HA 0.056 nan 4.420 nan 0.000 0.268 20 P C -0.241 177.039 177.300 -0.033 0.000 1.205 20 P CA 0.493 63.567 63.100 -0.043 0.000 0.771 20 P CB 0.694 32.365 31.700 -0.049 0.000 0.858 21 T N -1.181 113.358 114.554 -0.025 0.000 2.888 21 T HA 0.348 4.698 4.350 -0.000 0.000 0.288 21 T C 0.999 175.688 174.700 -0.018 0.000 1.063 21 T CA -0.844 61.244 62.100 -0.020 0.000 1.010 21 T CB 1.312 70.170 68.868 -0.016 0.000 1.214 21 T HN 0.056 nan 8.240 nan 0.000 0.533 22 K N 0.355 120.746 120.400 -0.015 0.000 2.152 22 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 22 K C 1.912 178.505 176.600 -0.012 0.000 1.048 22 K CA 1.174 57.453 56.287 -0.013 0.000 0.933 22 K CB -0.180 32.313 32.500 -0.011 0.000 0.721 22 K HN 0.617 nan 8.250 nan 0.000 0.447 23 E N 0.733 120.926 120.200 -0.012 0.000 2.150 23 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 23 E C 1.664 178.257 176.600 -0.012 0.000 0.985 23 E CA 0.917 57.310 56.400 -0.011 0.000 0.814 23 E CB -0.503 29.191 29.700 -0.010 0.000 0.752 23 E HN 0.456 nan 8.360 nan 0.000 0.466 24 N N 0.733 119.424 118.700 -0.015 0.000 2.142 24 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 24 N C 0.484 175.984 175.510 -0.016 0.000 1.023 24 N CA 0.976 54.016 53.050 -0.017 0.000 0.852 24 N CB 0.119 38.593 38.487 -0.022 0.000 0.998 24 N HN -0.027 nan 8.380 nan 0.000 0.424 25 N N -1.613 117.078 118.700 -0.015 0.000 2.600 25 N HA 0.108 4.848 4.740 -0.000 0.000 0.272 25 N C -2.583 172.920 175.510 -0.011 0.000 1.095 25 N CA -1.445 51.598 53.050 -0.013 0.000 0.993 25 N CB 1.605 40.084 38.487 -0.014 0.000 1.603 25 N HN -0.202 nan 8.380 nan 0.000 0.526 26 P HA -0.010 nan 4.420 nan 0.000 0.226 26 P C 0.854 178.150 177.300 -0.006 0.000 1.153 26 P CA 0.607 63.703 63.100 -0.008 0.000 0.777 26 P CB 0.257 31.954 31.700 -0.006 0.000 0.794 27 A N 0.067 122.884 122.820 -0.005 0.000 2.121 27 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 27 A C 1.206 178.787 177.584 -0.005 0.000 1.154 27 A CA 0.399 52.435 52.037 -0.003 0.000 0.679 27 A CB -1.145 17.854 19.000 -0.001 0.000 0.795 27 A HN 0.072 nan 8.150 nan 0.000 0.458 28 V N 3.000 122.908 119.914 -0.009 0.000 2.458 28 V HA 0.110 4.230 4.120 -0.000 0.000 0.287 28 V C -2.176 173.910 176.094 -0.013 0.000 1.009 28 V CA -0.979 61.313 62.300 -0.013 0.000 1.091 28 V CB 0.331 32.143 31.823 -0.019 0.000 0.960 28 V HN 0.314 nan 8.190 nan 0.000 0.476 29 P HA 0.307 nan 4.420 nan 0.000 0.282 29 P C 0.235 177.522 177.300 -0.023 0.000 1.262 29 P CA -0.057 63.034 63.100 -0.015 0.000 0.773 29 P CB 1.499 33.193 31.700 -0.010 0.000 0.879 30 I N 0.807 121.360 120.570 -0.027 0.000 4.033 30 I HA 0.046 4.216 4.170 -0.000 0.000 0.296 30 I C 1.342 177.434 176.117 -0.042 0.000 1.210 30 I CA 0.818 62.098 61.300 -0.033 0.000 1.341 30 I CB -0.525 37.459 38.000 -0.027 0.000 1.369 30 I HN 0.299 nan 8.210 nan 0.000 0.453 31 T N -0.630 113.900 114.554 -0.039 0.000 2.874 31 T HA 0.297 4.647 4.350 -0.000 0.000 0.281 31 T C 1.104 175.772 174.700 -0.055 0.000 0.994 31 T CA -0.464 61.609 62.100 -0.045 0.000 1.015 31 T CB 1.974 70.820 68.868 -0.037 0.000 1.028 31 T HN 0.012 nan 8.240 nan 0.000 0.523 32 L N 1.883 123.069 121.223 -0.062 0.000 2.013 32 L HA 0.035 4.375 4.340 -0.000 0.000 0.212 32 L C 2.753 179.574 176.870 -0.082 0.000 1.073 32 L CA 2.592 57.388 54.840 -0.073 0.000 0.753 32 L CB -1.495 40.523 42.059 -0.069 0.000 0.890 32 L HN 0.937 nan 8.230 nan 0.000 0.432 33 A N -0.858 121.919 122.820 -0.072 0.000 1.902 33 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 33 A C 2.150 179.693 177.584 -0.069 0.000 1.181 33 A CA 1.852 53.842 52.037 -0.078 0.000 0.623 33 A CB -0.678 18.290 19.000 -0.053 0.000 0.818 33 A HN 0.646 nan 8.150 nan 0.000 0.443 34 E N -0.393 119.778 120.200 -0.048 0.000 2.077 34 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 34 E C 2.314 178.894 176.600 -0.032 0.000 0.989 34 E CA 1.377 57.757 56.400 -0.033 0.000 0.800 34 E CB -0.223 29.462 29.700 -0.024 0.000 0.746 34 E HN 0.729 nan 8.360 nan 0.000 0.452 35 Q N 0.385 120.159 119.800 -0.043 0.000 2.084 35 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 35 Q C 2.457 178.431 176.000 -0.043 0.000 0.978 35 Q CA 1.361 57.143 55.803 -0.035 0.000 0.844 35 Q CB -0.068 28.644 28.738 -0.042 0.000 0.898 35 Q HN 0.156 nan 8.270 nan 0.000 0.426 36 V N 1.308 121.167 119.914 -0.091 0.000 2.233 36 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 36 V C 2.222 178.279 176.094 -0.062 0.000 1.050 36 V CA 2.302 64.514 62.300 -0.146 0.000 1.010 36 V CB -0.723 30.898 31.823 -0.337 0.000 0.637 36 V HN 0.433 nan 8.190 nan 0.000 0.444 37 E N -0.017 120.155 120.200 -0.046 0.000 2.038 37 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 37 E C 2.462 179.109 176.600 0.079 0.000 1.000 37 E CA 1.764 58.187 56.400 0.039 0.000 0.803 37 E CB -0.282 29.430 29.700 0.020 0.000 0.750 37 E HN 0.507 nan 8.360 nan 0.000 0.448 38 S N -0.843 114.882 115.700 0.040 0.000 2.370 38 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 38 S C 1.984 176.620 174.600 0.061 0.000 1.033 38 S CA 1.965 60.191 58.200 0.043 0.000 1.011 38 S CB -0.467 62.747 63.200 0.023 0.000 0.852 38 S HN 0.391 nan 8.310 nan 0.000 0.457 39 T N 0.056 114.646 114.554 0.059 0.000 2.821 39 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 39 T C 1.635 176.408 174.700 0.122 0.000 1.046 39 T CA 1.679 63.821 62.100 0.070 0.000 1.139 39 T CB -0.616 68.272 68.868 0.033 0.000 0.871 39 T HN 0.674 nan 8.240 nan 0.000 0.454 40 H N 1.421 120.534 119.070 0.071 0.000 2.319 40 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 40 H C 2.243 177.681 175.328 0.183 0.000 1.092 40 H CA 1.817 57.956 56.048 0.153 0.000 1.302 40 H CB -0.146 29.694 29.762 0.130 0.000 1.373 40 H HN 0.415 nan 8.280 nan 0.000 0.497 41 E N -0.382 119.848 120.200 0.050 0.000 2.070 41 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 41 E C 2.321 178.911 176.600 -0.018 0.000 1.004 41 E CA 1.033 57.431 56.400 -0.003 0.000 0.805 41 E CB -0.212 29.517 29.700 0.048 0.000 0.744 41 E HN 0.624 nan 8.360 nan 0.000 0.451 42 A N 0.683 123.525 122.820 0.037 0.000 1.898 42 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 42 A C 1.939 179.572 177.584 0.082 0.000 1.181 42 A CA 0.912 52.980 52.037 0.052 0.000 0.620 42 A CB -0.682 18.360 19.000 0.070 0.000 0.819 42 A HN 0.334 nan 8.150 nan 0.000 0.442 43 F N 1.339 121.244 119.950 -0.076 0.000 2.065 43 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 43 F C 2.254 177.990 175.800 -0.107 0.000 1.112 43 F CA 2.274 60.226 58.000 -0.080 0.000 1.212 43 F CB -0.215 38.731 39.000 -0.090 0.000 0.975 43 F HN 0.254 nan 8.300 nan 0.000 0.476 44 E N 0.329 120.373 120.200 -0.260 0.000 2.153 44 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 44 E C 2.295 178.787 176.600 -0.180 0.000 0.988 44 E CA 1.136 57.354 56.400 -0.304 0.000 0.811 44 E CB -0.782 28.766 29.700 -0.253 0.000 0.746 44 E HN 0.494 nan 8.360 nan 0.000 0.466 45 A N -0.112 122.646 122.820 -0.104 0.000 2.168 45 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 45 A C 1.745 179.297 177.584 -0.054 0.000 1.152 45 A CA 1.456 53.458 52.037 -0.059 0.000 0.716 45 A CB -0.009 18.977 19.000 -0.024 0.000 0.794 45 A HN 0.336 nan 8.150 nan 0.000 0.465 46 G N -2.912 105.843 108.800 -0.074 0.000 2.273 46 G HA2 0.256 4.216 3.960 -0.000 0.000 0.162 46 G HA3 0.256 4.216 3.960 -0.000 0.000 0.162 46 G C 0.286 175.194 174.900 0.014 0.000 1.006 46 G CA -0.018 45.050 45.100 -0.053 0.000 0.704 46 G HN 1.325 nan 8.290 nan 0.000 0.487 47 A N 0.434 123.291 122.820 0.061 0.000 2.440 47 A HA 0.727 5.047 4.320 -0.000 0.000 0.251 47 A C 1.176 178.900 177.584 0.234 0.000 1.089 47 A CA 1.125 53.239 52.037 0.128 0.000 0.779 47 A CB 0.673 19.752 19.000 0.131 0.000 1.022 47 A HN 0.827 nan 8.150 nan 0.000 0.492 48 S N 0.976 116.803 115.700 0.211 0.000 2.578 48 S HA 0.294 4.764 4.470 -0.000 0.000 0.228 48 S C 0.171 174.880 174.600 0.181 0.000 1.022 48 S CA 0.035 58.403 58.200 0.281 0.000 0.967 48 S CB -0.044 63.306 63.200 0.249 0.000 0.914 48 S HN 0.631 nan 8.310 nan 0.000 0.515 49 I N 1.623 122.272 120.570 0.131 0.000 2.465 49 I HA 0.603 4.773 4.170 -0.000 0.000 0.291 49 I C -0.484 175.697 176.117 0.107 0.000 1.014 49 I CA -0.923 60.434 61.300 0.096 0.000 1.093 49 I CB 1.862 39.920 38.000 0.096 0.000 1.267 49 I HN 0.025 nan 8.210 nan 0.000 0.431 50 A N 4.220 127.088 122.820 0.080 0.000 2.256 50 A HA 0.426 4.746 4.320 -0.000 0.000 0.317 50 A C -0.824 176.840 177.584 0.134 0.000 1.318 50 A CA -0.345 51.748 52.037 0.093 0.000 0.894 50 A CB -0.051 18.968 19.000 0.033 0.000 1.165 50 A HN 0.810 nan 8.150 nan 0.000 0.525 51 H N 1.701 120.827 119.070 0.093 0.000 2.705 51 H HA 0.451 5.007 4.556 -0.000 0.000 0.291 51 H C -0.810 174.627 175.328 0.183 0.000 1.085 51 H CA -0.297 55.829 56.048 0.129 0.000 1.357 51 H CB 0.342 30.188 29.762 0.138 0.000 1.419 51 H HN 0.582 nan 8.280 nan 0.000 0.462 52 C N 6.562 125.788 119.300 -0.124 0.000 2.295 52 C HA 0.343 4.803 4.460 -0.000 0.000 0.331 52 C C 0.070 175.151 174.990 0.151 0.000 1.280 52 C CA -0.636 58.416 59.018 0.057 0.000 1.746 52 C CB -0.422 27.402 27.740 0.140 0.000 2.328 52 C HN 0.881 nan 8.230 nan 0.000 0.521 53 H N 0.695 119.779 119.070 0.024 0.000 2.595 53 H HA 0.697 5.253 4.556 0.000 0.000 0.346 53 H C -0.276 174.923 175.328 -0.214 0.000 1.181 53 H CA -0.633 55.428 56.048 0.022 0.000 1.242 53 H CB 2.009 31.801 29.762 0.049 0.000 1.652 53 H HN 0.563 nan 8.280 nan 0.000 0.548 54 V N -0.428 119.297 119.914 -0.315 0.000 2.960 54 V HA 0.652 4.772 4.120 -0.000 0.000 0.315 54 V C -0.389 175.601 176.094 -0.173 0.000 1.087 54 V CA -1.092 60.990 62.300 -0.363 0.000 0.982 54 V CB 2.301 33.704 31.823 -0.701 0.000 1.039 54 V HN 0.636 nan 8.190 nan 0.000 0.437 55 R N 1.375 121.798 120.500 -0.128 0.000 2.807 55 R HA 0.510 4.850 4.340 -0.000 0.000 0.276 55 R C -0.932 175.326 176.300 -0.070 0.000 0.979 55 R CA -0.485 55.574 56.100 -0.069 0.000 0.928 55 R CB 1.922 32.196 30.300 -0.044 0.000 1.191 55 R HN 1.097 nan 8.270 nan 0.000 0.471 56 D N -0.295 120.078 120.400 -0.044 0.000 2.398 56 D HA 0.008 4.648 4.640 -0.000 0.000 0.264 56 D C 0.292 176.573 176.300 -0.032 0.000 1.263 56 D CA -0.275 53.703 54.000 -0.037 0.000 1.037 56 D CB 0.445 41.233 40.800 -0.022 0.000 1.101 56 D HN 0.244 nan 8.370 nan 0.000 0.551 57 D N -1.086 119.299 120.400 -0.025 0.000 2.263 57 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 57 D C 1.014 177.304 176.300 -0.017 0.000 0.971 57 D CA 0.877 54.864 54.000 -0.022 0.000 0.867 57 D CB 0.050 40.839 40.800 -0.017 0.000 0.929 57 D HN 0.412 nan 8.370 nan 0.000 0.492 58 E N -0.763 119.428 120.200 -0.014 0.000 2.474 58 E HA 0.218 4.568 4.350 -0.000 0.000 0.195 58 E C 1.391 177.985 176.600 -0.011 0.000 1.039 58 E CA 0.364 56.758 56.400 -0.011 0.000 0.881 58 E CB 0.409 30.105 29.700 -0.006 0.000 0.970 58 E HN 0.220 nan 8.360 nan 0.000 0.486 59 G N 2.103 110.894 108.800 -0.016 0.000 2.136 59 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.242 59 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.242 59 G C 0.152 175.046 174.900 -0.011 0.000 0.989 59 G CA 0.071 45.160 45.100 -0.017 0.000 0.682 59 G HN 0.221 nan 8.290 nan 0.000 0.522 60 R N 0.995 121.491 120.500 -0.007 0.000 2.486 60 R HA 0.496 4.836 4.340 -0.000 0.000 0.286 60 R C -2.201 174.105 176.300 0.010 0.000 0.999 60 R CA -1.908 54.194 56.100 0.004 0.000 0.993 60 R CB 1.203 31.508 30.300 0.008 0.000 1.084 60 R HN 0.101 nan 8.270 nan 0.000 0.487 61 P HA -0.064 nan 4.420 nan 0.000 0.266 61 P C -0.450 176.878 177.300 0.046 0.000 1.195 61 P CA 0.283 63.416 63.100 0.056 0.000 0.768 61 P CB 0.982 32.741 31.700 0.099 0.000 0.838 62 T N 0.294 114.870 114.554 0.036 0.000 2.840 62 T HA 0.322 4.671 4.350 -0.000 0.000 0.317 62 T C 0.266 174.995 174.700 0.048 0.000 1.401 62 T CA -0.401 61.715 62.100 0.027 0.000 1.028 62 T CB 0.604 69.464 68.868 -0.013 0.000 1.317 62 T HN 0.146 nan 8.240 nan 0.000 0.495 63 S N 1.654 117.418 115.700 0.105 0.000 2.568 63 S HA 0.189 4.659 4.470 -0.000 0.000 0.232 63 S C 0.066 174.817 174.600 0.253 0.000 0.975 63 S CA -0.437 57.912 58.200 0.248 0.000 0.949 63 S CB -0.050 63.276 63.200 0.210 0.000 0.829 63 S HN 0.794 nan 8.310 nan 0.000 0.479 64 D N 3.434 123.893 120.400 0.098 0.000 2.570 64 D HA -0.001 4.639 4.640 -0.000 0.000 0.243 64 D C -1.687 174.711 176.300 0.164 0.000 1.171 64 D CA -1.183 52.865 54.000 0.080 0.000 0.879 64 D CB 0.895 41.698 40.800 0.005 0.000 1.143 64 D HN 0.077 nan 8.370 nan 0.000 0.511 65 P HA -0.048 nan 4.420 nan 0.000 0.221 65 P C 0.633 178.018 177.300 0.141 0.000 1.150 65 P CA 0.528 63.749 63.100 0.203 0.000 0.800 65 P CB 0.345 32.100 31.700 0.091 0.000 0.787 66 D N -0.617 119.827 120.400 0.073 0.000 2.144 66 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 66 D C 2.062 178.375 176.300 0.021 0.000 0.978 66 D CA 0.922 54.944 54.000 0.037 0.000 0.833 66 D CB -0.385 40.424 40.800 0.016 0.000 0.961 66 D HN 0.125 nan 8.370 nan 0.000 0.470 67 R N -0.452 120.041 120.500 -0.011 0.000 2.081 67 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 67 R C 2.284 178.536 176.300 -0.080 0.000 1.131 67 R CA 0.825 56.875 56.100 -0.084 0.000 0.960 67 R CB -0.357 29.840 30.300 -0.171 0.000 0.856 67 R HN 0.152 nan 8.270 nan 0.000 0.436 68 F N 0.663 120.594 119.950 -0.032 0.000 2.134 68 F HA -0.176 4.351 4.527 0.000 0.000 0.299 68 F C 2.552 178.322 175.800 -0.050 0.000 1.097 68 F CA 1.380 59.354 58.000 -0.044 0.000 1.264 68 F CB -0.714 38.256 39.000 -0.051 0.000 1.001 68 F HN 0.071 nan 8.300 nan 0.000 0.479 69 A N -0.192 122.714 122.820 0.143 0.000 1.908 69 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 69 A C 2.418 180.018 177.584 0.027 0.000 1.181 69 A CA 1.941 54.011 52.037 0.055 0.000 0.627 69 A CB -1.315 17.701 19.000 0.027 0.000 0.818 69 A HN 0.325 nan 8.150 nan 0.000 0.445 70 A N -0.695 122.134 122.820 0.015 0.000 1.898 70 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 70 A C 2.129 179.703 177.584 -0.017 0.000 1.181 70 A CA 1.660 53.691 52.037 -0.009 0.000 0.620 70 A CB -0.580 18.406 19.000 -0.023 0.000 0.819 70 A HN 0.688 nan 8.150 nan 0.000 0.442 71 L N 0.161 121.376 121.223 -0.014 0.000 2.056 71 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 71 L C 2.286 179.151 176.870 -0.007 0.000 1.078 71 L CA 2.657 57.484 54.840 -0.022 0.000 0.749 71 L CB -0.630 41.416 42.059 -0.022 0.000 0.901 71 L HN 0.471 nan 8.230 nan 0.000 0.433 72 K N -0.494 119.920 120.400 0.023 0.000 2.063 72 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 72 K C 2.156 178.741 176.600 -0.026 0.000 1.048 72 K CA 2.001 58.288 56.287 -0.001 0.000 0.928 72 K CB -0.253 32.249 32.500 0.004 0.000 0.713 72 K HN 0.547 nan 8.250 nan 0.000 0.442 73 E N -0.653 119.537 120.200 -0.016 0.000 2.051 73 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 73 E C 1.958 178.557 176.600 -0.001 0.000 0.991 73 E CA 1.197 57.587 56.400 -0.016 0.000 0.799 73 E CB -0.261 29.434 29.700 -0.008 0.000 0.748 73 E HN 0.531 nan 8.360 nan 0.000 0.449 74 G N 1.316 110.112 108.800 -0.006 0.000 2.476 74 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 74 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 74 G C 1.559 176.462 174.900 0.006 0.000 1.164 74 G CA 0.884 45.983 45.100 -0.002 0.000 0.768 74 G HN 0.211 nan 8.290 nan 0.000 0.560 75 L N -0.135 121.059 121.223 -0.049 0.000 2.156 75 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 75 L C 2.731 179.528 176.870 -0.122 0.000 1.095 75 L CA 0.811 55.598 54.840 -0.088 0.000 0.770 75 L CB -0.351 41.642 42.059 -0.110 0.000 0.914 75 L HN 0.272 nan 8.230 nan 0.000 0.439 76 E N -0.057 120.085 120.200 -0.096 0.000 2.208 76 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 76 E C 2.235 178.771 176.600 -0.106 0.000 0.988 76 E CA 0.563 56.888 56.400 -0.126 0.000 0.828 76 E CB 0.126 29.768 29.700 -0.096 0.000 0.763 76 E HN 0.329 nan 8.360 nan 0.000 0.478 77 R N -0.138 120.339 120.500 -0.039 0.000 2.090 77 R HA -0.018 4.322 4.340 -0.000 0.000 0.219 77 R C 1.961 178.202 176.300 -0.098 0.000 1.100 77 R CA 0.865 56.934 56.100 -0.051 0.000 0.991 77 R CB 0.154 30.450 30.300 -0.007 0.000 0.893 77 R HN 0.263 nan 8.270 nan 0.000 0.443 78 H N -1.964 117.033 119.070 -0.122 0.000 2.525 78 H HA 0.114 4.670 4.556 0.000 0.000 0.275 78 H C 0.171 175.443 175.328 -0.093 0.000 0.984 78 H CA 0.579 56.546 56.048 -0.135 0.000 1.264 78 H CB 0.637 30.314 29.762 -0.140 0.000 1.432 78 H HN 0.193 nan 8.280 nan 0.000 0.549 79 C N 2.975 122.221 119.300 -0.091 0.000 3.290 79 C HA 0.235 4.695 4.460 -0.000 0.000 0.206 79 C C -2.280 172.352 174.990 -0.597 0.000 1.639 79 C CA -1.439 57.314 59.018 -0.442 0.000 1.408 79 C CB 0.032 27.290 27.740 -0.804 0.000 2.197 79 C HN 0.222 nan 8.230 nan 0.000 0.508 80 P HA 0.402 nan 4.420 nan 0.000 0.268 80 P C 0.529 177.394 177.300 -0.724 0.000 1.204 80 P CA 1.682 64.552 63.100 -0.383 0.000 0.768 80 P CB 0.614 32.199 31.700 -0.192 0.000 0.842 84 V N 5.813 125.693 119.914 -0.056 0.000 2.406 84 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 84 V C 0.022 176.102 176.094 -0.023 0.000 1.043 84 V CA -0.207 62.067 62.300 -0.044 0.000 0.915 84 V CB 1.394 33.180 31.823 -0.062 0.000 0.988 84 V HN 0.722 nan 8.190 nan 0.000 0.466 85 Q N 5.264 125.065 119.800 0.001 0.000 2.357 85 Q HA 0.556 4.896 4.340 -0.000 0.000 0.266 85 Q C -1.443 174.514 176.000 -0.071 0.000 1.021 85 Q CA -0.574 55.233 55.803 0.006 0.000 0.784 85 Q CB 1.431 30.233 28.738 0.107 0.000 1.243 85 Q HN 0.715 nan 8.270 nan 0.000 0.465 86 L N 1.990 123.129 121.223 -0.141 0.000 2.325 86 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 86 L C 0.350 177.040 176.870 -0.300 0.000 1.054 86 L CA -0.663 54.008 54.840 -0.281 0.000 0.804 86 L CB 1.721 43.474 42.059 -0.511 0.000 1.200 86 L HN 0.543 nan 8.230 nan 0.000 0.436 87 S N 0.435 115.926 115.700 -0.349 0.000 2.528 87 S HA 0.135 4.605 4.470 -0.000 0.000 0.277 87 S C 0.820 175.312 174.600 -0.180 0.000 1.297 87 S CA -0.490 57.540 58.200 -0.282 0.000 1.052 87 S CB 0.531 63.343 63.200 -0.646 0.000 0.917 87 S HN 0.741 nan 8.310 nan 0.000 0.492 88 T N 2.246 116.775 114.554 -0.040 0.000 3.251 88 T HA 0.380 4.730 4.350 -0.000 0.000 0.259 88 T C 0.810 175.574 174.700 0.107 0.000 0.998 88 T CA -0.228 61.884 62.100 0.021 0.000 0.905 88 T CB -0.312 68.583 68.868 0.045 0.000 1.067 88 T HN 0.641 nan 8.240 nan 0.000 0.569 89 G N 0.021 108.895 108.800 0.123 0.000 2.491 89 G HA2 0.432 4.392 3.960 -0.000 0.000 0.238 89 G HA3 0.432 4.392 3.960 -0.000 0.000 0.238 89 G C 0.962 176.022 174.900 0.266 0.000 1.277 89 G CA -0.357 44.908 45.100 0.275 0.000 0.851 89 G HN 0.424 nan 8.290 nan 0.000 0.573 90 G N 0.337 109.366 108.800 0.380 0.000 2.985 90 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.209 90 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.209 90 G C 1.572 176.638 174.900 0.277 0.000 1.165 90 G CA -0.164 45.092 45.100 0.259 0.000 0.776 90 G HN 0.569 nan 8.290 nan 0.000 0.541 91 R N 0.394 121.095 120.500 0.335 0.000 2.153 91 R HA 0.047 4.387 4.340 -0.000 0.000 0.218 91 R C 1.777 178.194 176.300 0.194 0.000 1.072 91 R CA 0.974 57.227 56.100 0.256 0.000 0.990 91 R CB 0.115 30.573 30.300 0.263 0.000 0.889 91 R HN 0.242 nan 8.270 nan 0.000 0.452 92 S N -0.506 115.316 115.700 0.202 0.000 2.556 92 S HA 0.237 4.707 4.470 -0.000 0.000 0.216 92 S C 0.411 175.086 174.600 0.123 0.000 0.970 92 S CA 0.103 58.400 58.200 0.161 0.000 0.912 92 S CB 1.414 64.726 63.200 0.187 0.000 0.790 92 S HN 0.479 nan 8.310 nan 0.000 0.504 93 G N 0.253 109.122 108.800 0.114 0.000 2.489 93 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 93 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 93 G C -1.998 172.938 174.900 0.060 0.000 1.487 93 G CA -0.217 44.932 45.100 0.081 0.000 0.795 93 G HN 0.297 nan 8.290 nan 0.000 0.513 94 A N -0.404 122.431 122.820 0.026 0.000 2.386 94 A HA 1.059 5.379 4.320 -0.000 0.000 0.311 94 A C 0.947 178.507 177.584 -0.040 0.000 1.068 94 A CA 0.679 52.713 52.037 -0.005 0.000 0.743 94 A CB 1.212 20.206 19.000 -0.010 0.000 1.258 94 A HN 2.812 nan 8.150 nan 0.000 0.429 95 G N 1.122 109.883 108.800 -0.066 0.000 2.566 95 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 95 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 95 G C 0.714 175.515 174.900 -0.165 0.000 1.225 95 G CA 0.785 45.808 45.100 -0.128 0.000 0.966 95 G HN 0.941 nan 8.290 nan 0.000 0.560 96 Q N 0.386 119.980 119.800 -0.343 0.000 2.437 96 Q HA 0.173 4.513 4.340 -0.000 0.000 0.210 96 Q C 3.040 178.963 176.000 -0.128 0.000 0.972 96 Q CA 1.380 56.861 55.803 -0.538 0.000 0.903 96 Q CB -0.260 27.849 28.738 -1.049 0.000 0.967 96 Q HN 0.891 nan 8.270 nan 0.000 0.486 97 A N 1.424 124.204 122.820 -0.066 0.000 1.986 97 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 97 A C 1.849 179.479 177.584 0.077 0.000 1.171 97 A CA 1.246 53.295 52.037 0.020 0.000 0.640 97 A CB -0.316 18.693 19.000 0.014 0.000 0.811 97 A HN 0.257 nan 8.150 nan 0.000 0.451 98 R N -1.041 119.507 120.500 0.081 0.000 2.316 98 R HA 0.002 4.342 4.340 -0.000 0.000 0.202 98 R C 1.506 177.883 176.300 0.129 0.000 1.029 98 R CA 0.642 56.804 56.100 0.104 0.000 1.018 98 R CB -0.114 30.243 30.300 0.094 0.000 0.888 98 R HN 0.478 nan 8.270 nan 0.000 0.471 99 G N -0.420 108.522 108.800 0.236 0.000 3.441 99 G HA2 0.342 4.302 3.960 -0.000 0.000 0.263 99 G HA3 0.342 4.302 3.960 -0.000 0.000 0.263 99 G C 0.237 175.254 174.900 0.195 0.000 1.014 99 G CA -0.021 45.236 45.100 0.263 0.000 0.833 99 G HN 0.261 nan 8.290 nan 0.000 0.514 103 P HA 0.007 nan 4.420 nan 0.000 0.234 103 P C 1.588 178.516 177.300 -0.619 0.000 1.167 103 P CA 0.948 63.294 63.100 -1.256 0.000 0.763 103 P CB 0.148 31.412 31.700 -0.726 0.000 0.835 104 L N -1.789 119.213 121.223 -0.369 0.000 2.456 104 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 104 L C 0.450 177.208 176.870 -0.187 0.000 1.148 104 L CA 0.284 54.993 54.840 -0.218 0.000 0.825 104 L CB -1.009 40.960 42.059 -0.150 0.000 0.937 104 L HN 0.002 nan 8.230 nan 0.000 0.450 105 C N -0.074 119.092 119.300 -0.223 0.000 4.354 105 C HA -0.079 4.381 4.460 -0.000 0.000 0.307 105 C C -1.355 173.587 174.990 -0.079 0.000 1.318 105 C CA -1.260 57.694 59.018 -0.107 0.000 2.060 105 C CB -2.574 25.133 27.740 -0.054 0.000 1.283 105 C HN 0.366 nan 8.230 nan 0.000 0.723 106 P HA 0.245 nan 4.420 nan 0.000 0.274 106 P C 0.494 177.763 177.300 -0.051 0.000 1.246 106 P CA 0.365 63.419 63.100 -0.078 0.000 0.795 106 P CB 0.676 32.313 31.700 -0.104 0.000 1.006 110 S N 0.393 116.157 115.700 0.107 0.000 2.576 110 S HA 0.639 5.109 4.470 -0.000 0.000 0.276 110 S C -0.318 174.357 174.600 0.125 0.000 1.339 110 S CA -0.054 58.249 58.200 0.171 0.000 1.039 110 S CB 1.110 64.507 63.200 0.329 0.000 0.902 110 S HN 2.004 nan 8.310 nan 0.000 0.516 111 L N 1.735 123.032 121.223 0.125 0.000 2.505 111 L HA 0.559 4.899 4.340 -0.000 0.000 0.266 111 L C -0.741 176.206 176.870 0.129 0.000 0.954 111 L CA -0.050 54.854 54.840 0.106 0.000 0.852 111 L CB 2.231 44.326 42.059 0.060 0.000 1.282 111 L HN 0.804 nan 8.230 nan 0.000 0.403 112 S N 2.514 118.299 115.700 0.141 0.000 2.480 112 S HA 0.498 4.968 4.470 -0.000 0.000 0.286 112 S C 0.519 175.122 174.600 0.005 0.000 1.180 112 S CA -0.168 58.115 58.200 0.139 0.000 1.075 112 S CB 1.459 64.772 63.200 0.188 0.000 0.996 112 S HN 0.673 nan 8.310 nan 0.000 0.487 113 V N 0.792 120.673 119.914 -0.055 0.000 3.276 113 V HA 0.678 4.798 4.120 -0.000 0.000 0.319 113 V C 0.517 176.470 176.094 -0.235 0.000 1.427 113 V CA 0.289 62.532 62.300 -0.095 0.000 1.102 113 V CB -0.174 31.639 31.823 -0.018 0.000 1.020 113 V HN 0.746 nan 8.190 nan 0.000 0.456 114 G N -0.704 107.803 108.800 -0.487 0.000 2.687 114 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 114 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 114 G C -1.327 173.323 174.900 -0.417 0.000 1.420 114 G CA -0.339 44.389 45.100 -0.621 0.000 0.796 114 G HN 0.194 nan 8.290 nan 0.000 0.485 115 S N 0.099 115.716 115.700 -0.138 0.000 2.664 115 S HA 0.824 5.294 4.470 -0.000 0.000 0.304 115 S C -0.338 174.354 174.600 0.153 0.000 1.099 115 S CA -0.842 57.318 58.200 -0.066 0.000 1.003 115 S CB 1.651 64.785 63.200 -0.110 0.000 1.092 115 S HN 0.990 nan 8.310 nan 0.000 0.525 116 N N 0.432 119.165 118.700 0.055 0.000 3.355 116 N HA 0.183 4.923 4.740 -0.000 0.000 0.238 116 N C -2.121 173.389 175.510 -0.000 0.000 1.466 116 N CA -0.712 52.395 53.050 0.094 0.000 0.882 116 N CB 0.478 39.081 38.487 0.194 0.000 1.406 116 N HN 0.379 nan 8.380 nan 0.000 0.500 117 N N -0.743 117.997 118.700 0.067 0.000 2.463 117 N HA 0.568 5.308 4.740 -0.000 0.000 0.270 117 N C -1.099 174.551 175.510 0.234 0.000 1.205 117 N CA 0.125 53.231 53.050 0.094 0.000 0.974 117 N CB 0.354 38.902 38.487 0.102 0.000 1.197 117 N HN 0.342 nan 8.380 nan 0.000 0.504 118 F N 0.122 120.069 119.950 -0.004 0.000 2.679 118 F HA 0.445 4.972 4.527 0.000 0.000 0.341 118 F C -1.332 174.461 175.800 -0.011 0.000 1.095 118 F CA -1.999 55.974 58.000 -0.045 0.000 1.004 118 F CB 0.859 39.810 39.000 -0.081 0.000 1.388 118 F HN 0.269 nan 8.300 nan 0.000 0.505 119 P HA -0.119 nan 4.420 nan 0.000 0.216 119 P C 0.945 178.281 177.300 0.060 0.000 1.150 119 P CA 2.500 65.618 63.100 0.031 0.000 0.843 119 P CB 0.116 31.786 31.700 -0.049 0.000 0.787 120 T N -5.121 109.485 114.554 0.087 0.000 3.043 120 T HA 0.326 4.676 4.350 -0.000 0.000 0.272 120 T C 0.383 175.138 174.700 0.091 0.000 0.990 120 T CA -0.491 61.653 62.100 0.074 0.000 0.897 120 T CB 0.074 68.975 68.868 0.054 0.000 1.111 120 T HN 0.193 nan 8.240 nan 0.000 0.529 121 R N -0.859 119.719 120.500 0.131 0.000 2.752 121 R HA 0.680 5.020 4.340 -0.000 0.000 0.277 121 R C -1.925 174.440 176.300 0.109 0.000 1.024 121 R CA -1.086 55.081 56.100 0.111 0.000 0.866 121 R CB 0.717 31.087 30.300 0.116 0.000 1.278 121 R HN -0.063 nan 8.270 nan 0.000 0.473 122 V N 1.510 121.456 119.914 0.053 0.000 2.614 122 V HA 0.117 4.237 4.120 -0.000 0.000 0.291 122 V C -0.730 175.334 176.094 -0.050 0.000 1.049 122 V CA -0.139 62.163 62.300 0.004 0.000 1.038 122 V CB 0.625 32.440 31.823 -0.012 0.000 0.980 122 V HN 0.592 nan 8.190 nan 0.000 0.481 123 Y N 4.521 124.585 120.300 -0.393 0.000 2.595 123 Y HA 0.371 4.921 4.550 0.000 0.000 0.347 123 Y C 0.461 176.136 175.900 -0.375 0.000 1.025 123 Y CA -1.208 56.494 58.100 -0.663 0.000 1.295 123 Y CB 0.174 37.690 38.460 -1.573 0.000 1.147 123 Y HN 0.707 nan 8.280 nan 0.000 0.515 124 E N 4.765 124.731 120.200 -0.391 0.000 2.229 124 E HA 0.246 4.596 4.350 -0.000 0.000 0.283 124 E C -0.644 175.688 176.600 -0.447 0.000 1.030 124 E CA -0.296 55.904 56.400 -0.333 0.000 0.836 124 E CB 0.532 30.126 29.700 -0.176 0.000 1.068 124 E HN 0.500 nan 8.360 nan 0.000 0.401 125 N N 4.385 122.871 118.700 -0.356 0.000 2.750 125 N HA 0.200 4.940 4.740 -0.000 0.000 0.253 125 N C -2.716 172.695 175.510 -0.165 0.000 1.408 125 N CA -1.243 51.635 53.050 -0.287 0.000 0.780 125 N CB 1.363 39.642 38.487 -0.348 0.000 1.191 125 N HN 0.274 nan 8.380 nan 0.000 0.511 126 P HA 0.221 nan 4.420 nan 0.000 0.271 126 P C -1.819 175.451 177.300 -0.049 0.000 1.218 126 P CA -0.951 62.103 63.100 -0.076 0.000 0.780 126 P CB 0.762 32.423 31.700 -0.065 0.000 0.901 127 P HA -0.213 nan 4.420 nan 0.000 0.216 127 P C 1.110 178.415 177.300 0.009 0.000 1.153 127 P CA 1.671 64.763 63.100 -0.014 0.000 0.858 127 P CB -0.167 31.529 31.700 -0.007 0.000 0.789 128 D N -0.519 119.887 120.400 0.009 0.000 2.144 128 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 128 D C 1.920 178.266 176.300 0.077 0.000 0.978 128 D CA 0.926 54.947 54.000 0.036 0.000 0.833 128 D CB -1.244 39.566 40.800 0.016 0.000 0.961 128 D HN 0.090 nan 8.370 nan 0.000 0.470 129 L N 0.716 121.964 121.223 0.041 0.000 2.056 129 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 129 L C 2.395 179.355 176.870 0.149 0.000 1.078 129 L CA 1.148 56.038 54.840 0.084 0.000 0.749 129 L CB -0.456 41.604 42.059 0.001 0.000 0.901 129 L HN -0.076 nan 8.230 nan 0.000 0.433 130 V N 0.046 120.001 119.914 0.067 0.000 2.324 130 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 130 V C 2.224 178.360 176.094 0.069 0.000 1.060 130 V CA 2.125 64.454 62.300 0.048 0.000 1.042 130 V CB -0.778 31.045 31.823 0.001 0.000 0.650 130 V HN 0.483 nan 8.190 nan 0.000 0.450 131 D N -1.836 118.613 120.400 0.082 0.000 2.162 131 D HA -0.154 4.486 4.640 -0.000 0.000 0.203 131 D C 1.671 178.024 176.300 0.088 0.000 0.967 131 D CA 0.936 54.975 54.000 0.065 0.000 0.840 131 D CB -0.253 40.583 40.800 0.060 0.000 0.972 131 D HN 0.644 nan 8.370 nan 0.000 0.482 132 W N 1.559 122.848 121.300 -0.017 0.000 2.358 132 W HA -0.112 4.548 4.660 -0.000 0.000 0.303 132 W C 1.890 178.404 176.519 -0.007 0.000 1.208 132 W CA 1.182 58.519 57.345 -0.013 0.000 1.274 132 W CB -0.345 29.107 29.460 -0.012 0.000 1.138 132 W HN -0.097 nan 8.180 nan 0.000 0.515 133 L N 0.377 121.669 121.223 0.116 0.000 2.056 133 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 133 L C 2.784 179.567 176.870 -0.145 0.000 1.078 133 L CA 1.374 56.179 54.840 -0.058 0.000 0.749 133 L CB -1.447 40.680 42.059 0.113 0.000 0.901 133 L HN 0.078 nan 8.230 nan 0.000 0.433 134 A N 0.213 122.990 122.820 -0.072 0.000 1.917 134 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 134 A C 2.531 180.033 177.584 -0.136 0.000 1.182 134 A CA 2.035 54.026 52.037 -0.076 0.000 0.633 134 A CB -0.828 18.152 19.000 -0.034 0.000 0.819 134 A HN 0.421 nan 8.150 nan 0.000 0.448 135 A N -0.514 122.194 122.820 -0.187 0.000 1.902 135 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 135 A C 1.366 178.754 177.584 -0.326 0.000 1.181 135 A CA 1.096 52.993 52.037 -0.234 0.000 0.623 135 A CB -0.346 18.511 19.000 -0.237 0.000 0.818 135 A HN 0.548 nan 8.150 nan 0.000 0.443 139 K N 0.691 120.916 120.400 -0.291 0.000 2.147 139 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 139 K C 0.973 177.251 176.600 -0.536 0.000 1.049 139 K CA 1.807 57.812 56.287 -0.469 0.000 0.936 139 K CB 0.089 32.169 32.500 -0.700 0.000 0.722 139 K HN 0.293 nan 8.250 nan 0.000 0.446 140 Y N 0.609 120.850 120.300 -0.098 0.000 2.607 140 Y HA 0.134 4.684 4.550 0.000 0.000 0.266 140 Y C -0.345 175.514 175.900 -0.069 0.000 1.178 140 Y CA -0.685 57.367 58.100 -0.081 0.000 1.226 140 Y CB 0.108 38.512 38.460 -0.093 0.000 1.144 140 Y HN 0.160 nan 8.280 nan 0.000 0.528 141 D N 1.160 121.566 120.400 0.011 0.000 2.697 141 D HA -0.235 4.405 4.640 -0.000 0.000 0.235 141 D C -0.570 175.735 176.300 0.009 0.000 1.167 141 D CA 0.534 54.533 54.000 -0.002 0.000 0.656 141 D CB -1.056 39.744 40.800 -0.001 0.000 1.025 141 D HN 0.386 nan 8.370 nan 0.000 0.419 142 I N 0.264 120.841 120.570 0.011 0.000 2.353 142 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 142 I C 0.851 176.962 176.117 -0.010 0.000 0.992 142 I CA -0.998 60.302 61.300 0.000 0.000 1.268 142 I CB 1.305 39.305 38.000 0.001 0.000 1.387 142 I HN -0.054 nan 8.210 nan 0.000 0.478 143 K N 8.729 129.123 120.400 -0.011 0.000 2.312 143 K HA 0.369 4.689 4.320 -0.000 0.000 0.287 143 K C -2.560 174.051 176.600 0.018 0.000 1.062 143 K CA -1.284 54.998 56.287 -0.007 0.000 0.934 143 K CB 0.755 33.240 32.500 -0.024 0.000 1.027 143 K HN 0.137 nan 8.250 nan 0.000 0.478 144 P HA 0.142 nan 4.420 nan 0.000 0.278 144 P C -1.404 175.958 177.300 0.104 0.000 1.238 144 P CA -0.414 62.715 63.100 0.048 0.000 0.794 144 P CB 0.950 32.665 31.700 0.026 0.000 0.955 145 E N 2.576 122.846 120.200 0.117 0.000 2.129 145 E HA 0.282 4.632 4.350 -0.000 0.000 0.268 145 E C -0.658 175.953 176.600 0.019 0.000 0.900 145 E CA -0.640 55.821 56.400 0.101 0.000 0.755 145 E CB 0.463 30.246 29.700 0.138 0.000 1.117 145 E HN 0.232 nan 8.360 nan 0.000 0.410 146 I N 4.496 125.042 120.570 -0.040 0.000 2.379 146 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 146 I C 0.198 176.299 176.117 -0.028 0.000 1.063 146 I CA 0.055 61.351 61.300 -0.007 0.000 1.351 146 I CB 0.710 38.706 38.000 -0.007 0.000 1.410 146 I HN 0.600 nan 8.210 nan 0.000 0.505 147 E N 5.515 125.739 120.200 0.040 0.000 1.941 147 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 147 E C -0.062 176.544 176.600 0.010 0.000 1.113 147 E CA -0.393 55.990 56.400 -0.027 0.000 0.878 147 E CB 0.885 30.629 29.700 0.074 0.000 1.070 147 E HN 0.639 nan 8.360 nan 0.000 0.399 148 A N 3.501 126.300 122.820 -0.035 0.000 2.415 148 A HA 0.247 4.567 4.320 -0.000 0.000 0.309 148 A C -0.016 177.556 177.584 -0.020 0.000 1.356 148 A CA -0.383 51.717 52.037 0.105 0.000 0.998 148 A CB -0.346 18.681 19.000 0.046 0.000 1.145 148 A HN 0.605 nan 8.150 nan 0.000 0.545 149 F N 0.494 120.623 119.950 0.300 0.000 2.743 149 F HA 0.161 4.688 4.527 -0.000 0.000 0.297 149 F C 0.815 176.600 175.800 -0.025 0.000 1.131 149 F CA 0.601 58.717 58.000 0.193 0.000 1.426 149 F CB 0.492 39.691 39.000 0.331 0.000 1.116 149 F HN 0.460 nan 8.300 nan 0.000 0.583 150 D N -1.741 118.515 120.400 -0.239 0.000 2.599 150 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 150 D C 0.560 176.788 176.300 -0.120 0.000 1.232 150 D CA -0.528 53.365 54.000 -0.177 0.000 0.819 150 D CB 1.488 42.099 40.800 -0.315 0.000 1.401 150 D HN -0.103 nan 8.370 nan 0.000 0.429 151 L N 2.116 123.412 121.223 0.122 0.000 1.990 151 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 151 L C 2.182 179.107 176.870 0.093 0.000 1.072 151 L CA 2.968 57.914 54.840 0.177 0.000 0.755 151 L CB -0.994 41.221 42.059 0.261 0.000 0.889 151 L HN 0.553 nan 8.230 nan 0.000 0.432 152 S N -2.104 113.658 115.700 0.103 0.000 2.442 152 S HA -0.237 4.233 4.470 -0.000 0.000 0.236 152 S C 1.882 176.630 174.600 0.246 0.000 1.007 152 S CA 1.168 59.461 58.200 0.156 0.000 0.965 152 S CB -1.154 62.145 63.200 0.164 0.000 0.773 152 S HN 0.731 nan 8.310 nan 0.000 0.504 153 H N 0.905 120.027 119.070 0.087 0.000 2.387 153 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 153 H C 1.970 177.345 175.328 0.078 0.000 1.090 153 H CA 1.502 57.604 56.048 0.090 0.000 1.332 153 H CB -0.188 29.645 29.762 0.120 0.000 1.386 153 H HN 0.451 nan 8.280 nan 0.000 0.516 154 I N 0.354 121.027 120.570 0.170 0.000 2.233 154 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 154 I C 1.921 178.127 176.117 0.148 0.000 1.093 154 I CA 0.714 62.103 61.300 0.149 0.000 1.380 154 I CB -0.142 37.879 38.000 0.034 0.000 1.067 154 I HN 0.120 nan 8.210 nan 0.000 0.413 155 L N 0.354 121.627 121.223 0.082 0.000 2.083 155 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 155 L C 2.610 179.524 176.870 0.074 0.000 1.083 155 L CA 1.674 56.538 54.840 0.040 0.000 0.752 155 L CB -0.856 41.223 42.059 0.034 0.000 0.899 155 L HN 0.263 nan 8.230 nan 0.000 0.433 156 Q N -0.843 119.021 119.800 0.107 0.000 2.119 156 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 156 Q C 2.466 178.534 176.000 0.112 0.000 0.972 156 Q CA 1.469 57.328 55.803 0.092 0.000 0.847 156 Q CB -0.513 28.272 28.738 0.078 0.000 0.903 156 Q HN 0.539 nan 8.270 nan 0.000 0.433 157 A N 1.466 124.384 122.820 0.163 0.000 1.908 157 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 157 A C 2.165 179.926 177.584 0.296 0.000 1.181 157 A CA 2.117 54.279 52.037 0.208 0.000 0.627 157 A CB -0.390 18.758 19.000 0.247 0.000 0.818 157 A HN 0.255 nan 8.150 nan 0.000 0.445 158 K N 0.312 120.905 120.400 0.322 0.000 2.026 158 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 158 K C 1.594 178.258 176.600 0.108 0.000 1.048 158 K CA 1.293 57.695 56.287 0.191 0.000 0.929 158 K CB -0.375 32.046 32.500 -0.132 0.000 0.713 158 K HN 0.345 nan 8.250 nan 0.000 0.439 162 G N 1.559 110.400 108.800 0.067 0.000 2.476 162 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 162 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 162 G C 0.868 175.785 174.900 0.028 0.000 1.164 162 G CA 1.966 47.091 45.100 0.041 0.000 0.768 162 G HN 0.773 nan 8.290 nan 0.000 0.560 163 D N -1.479 118.937 120.400 0.027 0.000 2.340 163 D HA 0.327 4.967 4.640 -0.000 0.000 0.217 163 D C 1.560 177.867 176.300 0.013 0.000 1.081 163 D CA 0.541 54.551 54.000 0.017 0.000 0.842 163 D CB -0.238 40.571 40.800 0.015 0.000 0.934 163 D HN 0.542 nan 8.370 nan 0.000 0.511 164 G N 0.556 109.365 108.800 0.016 0.000 2.175 164 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.244 164 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.244 164 G C 1.246 176.145 174.900 -0.001 0.000 0.982 164 G CA 0.218 45.322 45.100 0.006 0.000 0.641 164 G HN 0.383 nan 8.290 nan 0.000 0.527 165 R N -0.654 119.848 120.500 0.005 0.000 2.073 165 R HA 0.221 4.561 4.340 -0.000 0.000 0.229 165 R C 1.172 177.466 176.300 -0.008 0.000 1.120 165 R CA 0.787 56.884 56.100 -0.005 0.000 0.967 165 R CB -0.061 30.241 30.300 0.004 0.000 0.862 165 R HN 0.405 nan 8.270 nan 0.000 0.436 166 L N 1.206 122.434 121.223 0.008 0.000 2.289 166 L HA 0.355 4.695 4.340 -0.000 0.000 0.285 166 L C -0.081 176.791 176.870 0.004 0.000 1.049 166 L CA -0.853 53.990 54.840 0.005 0.000 0.804 166 L CB 1.548 43.619 42.059 0.020 0.000 1.195 166 L HN 0.131 nan 8.230 nan 0.000 0.428 167 A N 2.691 125.505 122.820 -0.009 0.000 2.340 167 A HA 0.689 5.009 4.320 -0.000 0.000 0.268 167 A C 0.732 178.312 177.584 -0.006 0.000 1.100 167 A CA 0.546 52.577 52.037 -0.009 0.000 0.803 167 A CB 0.587 19.576 19.000 -0.019 0.000 1.043 167 A HN 1.000 nan 8.150 nan 0.000 0.488 168 G N 0.612 109.413 108.800 0.002 0.000 2.547 168 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.271 168 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.271 168 G C 0.127 175.032 174.900 0.009 0.000 1.209 168 G CA 0.235 45.337 45.100 0.002 0.000 0.959 168 G HN 1.482 nan 8.290 nan 0.000 0.563 169 T N 3.850 118.396 114.554 -0.014 0.000 2.744 169 T HA 0.576 4.926 4.350 -0.000 0.000 0.291 169 T C -2.278 172.318 174.700 -0.173 0.000 0.957 169 T CA -0.448 61.619 62.100 -0.055 0.000 1.002 169 T CB 1.677 70.534 68.868 -0.018 0.000 0.919 169 T HN 0.480 nan 8.240 nan 0.000 0.468 170 P HA 0.051 nan 4.420 nan 0.000 0.264 170 P C -1.112 175.996 177.300 -0.322 0.000 1.193 170 P CA -0.272 62.600 63.100 -0.380 0.000 0.763 170 P CB 0.169 31.541 31.700 -0.547 0.000 0.810 171 Y N 4.950 125.107 120.300 -0.240 0.000 2.454 171 Y HA 0.371 4.921 4.550 -0.000 0.000 0.345 171 Y C -0.781 175.042 175.900 -0.127 0.000 0.970 171 Y CA -0.805 57.198 58.100 -0.161 0.000 1.204 171 Y CB 0.395 38.791 38.460 -0.106 0.000 1.122 171 Y HN 0.053 nan 8.280 nan 0.000 0.514 172 V N 6.772 126.443 119.914 -0.406 0.000 2.483 172 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 172 V C -0.391 175.361 176.094 -0.571 0.000 1.035 172 V CA -0.854 61.235 62.300 -0.351 0.000 0.896 172 V CB 1.648 33.400 31.823 -0.118 0.000 0.986 172 V HN 0.677 nan 8.190 nan 0.000 0.447 173 Q N 3.551 123.090 119.800 -0.435 0.000 2.325 173 Q HA 0.424 4.764 4.340 -0.000 0.000 0.262 173 Q C -1.560 174.330 176.000 -0.184 0.000 0.968 173 Q CA -0.697 54.870 55.803 -0.394 0.000 0.877 173 Q CB 1.033 29.605 28.738 -0.276 0.000 1.253 173 Q HN 0.592 nan 8.270 nan 0.000 0.448 174 F N 3.690 123.641 119.950 0.001 0.000 2.466 174 F HA 0.191 4.718 4.527 -0.000 0.000 0.363 174 F C 0.391 176.230 175.800 0.065 0.000 1.109 174 F CA -0.523 57.505 58.000 0.046 0.000 1.161 174 F CB -0.002 39.166 39.000 0.279 0.000 1.117 174 F HN 0.170 nan 8.300 nan 0.000 0.539 178 V N 1.555 121.527 119.914 0.097 0.000 2.406 178 V HA 0.422 4.542 4.120 -0.000 0.000 0.272 178 V C 0.962 177.100 176.094 0.073 0.000 1.043 178 V CA -0.821 61.522 62.300 0.073 0.000 0.915 178 V CB 1.203 33.130 31.823 0.174 0.000 0.988 178 V HN 0.399 nan 8.190 nan 0.000 0.466 179 R N 5.014 125.527 120.500 0.021 0.000 2.522 179 R HA 0.051 4.391 4.340 -0.000 0.000 0.284 179 R C 0.831 177.173 176.300 0.070 0.000 1.032 179 R CA 0.553 56.674 56.100 0.035 0.000 1.049 179 R CB -0.026 30.280 30.300 0.010 0.000 0.956 179 R HN 0.898 nan 8.270 nan 0.000 0.422 180 N N -0.296 118.451 118.700 0.079 0.000 2.967 180 N HA -0.204 4.536 4.740 -0.000 0.000 0.212 180 N C -0.869 174.716 175.510 0.126 0.000 0.884 180 N CA 1.599 54.706 53.050 0.095 0.000 1.030 180 N CB -1.183 37.363 38.487 0.099 0.000 1.018 180 N HN 0.609 nan 8.380 nan 0.000 0.596 184 A N 1.207 124.087 122.820 0.101 0.000 2.770 184 A HA 0.376 4.696 4.320 -0.000 0.000 0.292 184 A C 0.052 177.816 177.584 0.300 0.000 1.604 184 A CA 0.397 52.520 52.037 0.143 0.000 1.271 184 A CB -0.745 18.218 19.000 -0.062 0.000 1.075 184 A HN 0.426 nan 8.150 nan 0.000 0.573 185 D N 1.964 122.552 120.400 0.314 0.000 2.391 185 D HA 0.296 4.936 4.640 -0.000 0.000 0.245 185 D C 0.974 177.325 176.300 0.086 0.000 1.069 185 D CA -0.611 53.507 54.000 0.196 0.000 0.831 185 D CB 1.290 42.119 40.800 0.049 0.000 1.204 185 D HN 0.317 nan 8.370 nan 0.000 0.503 186 R N 3.061 123.471 120.500 -0.150 0.000 2.075 186 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 186 R C 1.537 177.673 176.300 -0.273 0.000 1.126 186 R CA 1.474 57.215 56.100 -0.597 0.000 0.963 186 R CB -0.512 29.355 30.300 -0.721 0.000 0.858 186 R HN 0.567 nan 8.270 nan 0.000 0.435 187 D N -0.610 119.685 120.400 -0.176 0.000 2.106 187 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 187 D C 1.669 177.883 176.300 -0.143 0.000 0.997 187 D CA 1.952 55.869 54.000 -0.139 0.000 0.834 187 D CB 0.128 40.856 40.800 -0.120 0.000 0.956 187 D HN 0.147 nan 8.370 nan 0.000 0.448 188 V N 0.757 120.565 119.914 -0.177 0.000 2.358 188 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 188 V C 2.333 178.153 176.094 -0.456 0.000 1.047 188 V CA 1.539 63.648 62.300 -0.318 0.000 1.035 188 V CB -0.785 30.812 31.823 -0.378 0.000 0.658 188 V HN 0.192 nan 8.190 nan 0.000 0.452 189 F N 1.727 121.438 119.950 -0.399 0.000 2.095 189 F HA -0.224 4.303 4.527 0.000 0.000 0.298 189 F C 2.183 177.820 175.800 -0.271 0.000 1.104 189 F CA 2.160 59.986 58.000 -0.290 0.000 1.232 189 F CB -0.355 38.612 39.000 -0.055 0.000 0.987 189 F HN 0.206 nan 8.300 nan 0.000 0.475 190 D N -1.007 119.277 120.400 -0.193 0.000 2.178 190 D HA -0.217 4.423 4.640 -0.000 0.000 0.201 190 D C 1.933 178.110 176.300 -0.206 0.000 0.980 190 D CA 1.267 55.136 54.000 -0.217 0.000 0.842 190 D CB -0.630 40.115 40.800 -0.091 0.000 0.948 190 D HN 0.437 nan 8.370 nan 0.000 0.472 191 Y N 0.291 120.428 120.300 -0.273 0.000 2.263 191 Y HA -0.233 4.317 4.550 -0.000 0.000 0.292 191 Y C 1.939 177.747 175.900 -0.152 0.000 1.130 191 Y CA 1.143 59.138 58.100 -0.174 0.000 1.179 191 Y CB -0.234 38.120 38.460 -0.178 0.000 0.998 191 Y HN -0.080 nan 8.280 nan 0.000 0.532 192 Y N 0.034 120.025 120.300 -0.514 0.000 2.165 192 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 192 Y C 2.433 177.773 175.900 -0.932 0.000 1.155 192 Y CA 1.189 58.730 58.100 -0.933 0.000 1.164 192 Y CB -1.027 36.433 38.460 -1.668 0.000 0.978 192 Y HN 0.160 nan 8.280 nan 0.000 0.513 193 I N -0.979 119.152 120.570 -0.731 0.000 2.113 193 I HA -0.367 3.803 4.170 -0.000 0.000 0.238 193 I C 2.504 178.409 176.117 -0.353 0.000 1.070 193 I CA 1.883 62.806 61.300 -0.629 0.000 1.332 193 I CB -0.678 36.967 38.000 -0.591 0.000 1.044 193 I HN 0.183 nan 8.210 nan 0.000 0.402 194 H N 1.020 119.866 119.070 -0.373 0.000 2.325 194 H HA -0.224 4.332 4.556 -0.000 0.000 0.293 194 H C 2.157 177.259 175.328 -0.376 0.000 1.106 194 H CA 2.712 58.560 56.048 -0.335 0.000 1.247 194 H CB -0.368 29.172 29.762 -0.371 0.000 1.359 194 H HN 0.208 nan 8.280 nan 0.000 0.488 195 T N -0.301 113.908 114.554 -0.576 0.000 2.674 195 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 195 T C 2.292 176.788 174.700 -0.341 0.000 1.039 195 T CA 1.500 63.284 62.100 -0.528 0.000 1.150 195 T CB -0.626 67.985 68.868 -0.428 0.000 0.864 195 T HN 0.178 nan 8.240 nan 0.000 0.427 196 V N 1.445 121.256 119.914 -0.171 0.000 2.332 196 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 196 V C 2.654 178.781 176.094 0.056 0.000 1.055 196 V CA 1.712 64.082 62.300 0.118 0.000 1.038 196 V CB -0.567 31.378 31.823 0.204 0.000 0.651 196 V HN 0.376 nan 8.190 nan 0.000 0.450 197 R N 0.056 120.507 120.500 -0.081 0.000 2.075 197 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 197 R C 2.528 178.753 176.300 -0.125 0.000 1.126 197 R CA 1.814 57.885 56.100 -0.047 0.000 0.963 197 R CB -0.392 29.870 30.300 -0.064 0.000 0.858 197 R HN 0.648 nan 8.270 nan 0.000 0.435 198 R N 0.463 120.787 120.500 -0.294 0.000 2.090 198 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 198 R C 1.906 178.042 176.300 -0.273 0.000 1.110 198 R CA 1.248 57.166 56.100 -0.304 0.000 0.973 198 R CB -0.436 29.583 30.300 -0.469 0.000 0.869 198 R HN 0.201 nan 8.270 nan 0.000 0.440 199 L N -0.732 120.259 121.223 -0.387 0.000 2.249 199 L HA 0.158 4.498 4.340 -0.000 0.000 0.207 199 L C 1.260 177.788 176.870 -0.570 0.000 1.090 199 L CA 0.617 55.110 54.840 -0.579 0.000 0.802 199 L CB 0.092 41.578 42.059 -0.956 0.000 0.947 199 L HN 0.113 nan 8.230 nan 0.000 0.453 200 F N -0.693 119.241 119.950 -0.027 0.000 2.740 200 F HA 0.478 5.005 4.527 -0.000 0.000 0.304 200 F C 1.000 176.813 175.800 0.021 0.000 1.098 200 F CA -0.061 57.946 58.000 0.011 0.000 1.258 200 F CB 0.540 39.564 39.000 0.041 0.000 1.061 200 F HN -0.044 nan 8.300 nan 0.000 0.598 201 G N 0.612 109.505 108.800 0.155 0.000 2.528 201 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.681 201 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.681 201 G C 0.175 175.142 174.900 0.112 0.000 1.340 201 G CA -0.803 44.361 45.100 0.106 0.000 0.855 201 G HN -0.120 nan 8.290 nan 0.000 0.649 202 E N 0.022 120.268 120.200 0.076 0.000 2.267 202 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 202 E C 1.019 177.692 176.600 0.122 0.000 0.998 202 E CA 1.503 57.954 56.400 0.085 0.000 0.830 202 E CB 0.196 29.932 29.700 0.059 0.000 0.751 202 E HN 0.584 nan 8.360 nan 0.000 0.491 203 D N -0.555 119.916 120.400 0.118 0.000 2.469 203 D HA 0.153 4.793 4.640 -0.000 0.000 0.215 203 D C 0.087 176.469 176.300 0.136 0.000 1.154 203 D CA -0.061 54.008 54.000 0.115 0.000 0.832 203 D CB 0.444 41.289 40.800 0.075 0.000 1.008 203 D HN -0.041 nan 8.370 nan 0.000 0.506 204 A N 2.653 125.581 122.820 0.180 0.000 2.520 204 A HA 0.329 4.649 4.320 -0.000 0.000 0.245 204 A C -2.109 175.629 177.584 0.257 0.000 1.072 204 A CA -0.596 51.558 52.037 0.195 0.000 0.761 204 A CB -0.035 19.108 19.000 0.238 0.000 1.004 204 A HN -0.079 nan 8.150 nan 0.000 0.499 205 P HA 0.333 nan 4.420 nan 0.000 0.274 205 P C -0.368 177.182 177.300 0.417 0.000 1.231 205 P CA -0.012 63.235 63.100 0.245 0.000 0.790 205 P CB 0.477 32.269 31.700 0.153 0.000 0.951 206 W N 0.206 121.672 121.300 0.276 0.000 3.025 206 W HA 0.592 5.252 4.660 -0.000 0.000 0.343 206 W C -1.930 174.524 176.519 -0.109 0.000 1.246 206 W CA -0.864 56.411 57.345 -0.118 0.000 1.178 206 W CB 0.537 29.793 29.460 -0.340 0.000 1.463 206 W HN 0.463 nan 8.180 nan 0.000 0.578 207 C N 1.109 120.312 119.300 -0.162 0.000 3.154 207 C HA 0.958 5.418 4.460 -0.000 0.000 0.312 207 C C -0.591 174.376 174.990 -0.039 0.000 1.349 207 C CA 0.194 59.151 59.018 -0.101 0.000 1.518 207 C CB 1.089 28.703 27.740 -0.209 0.000 1.934 207 C HN 1.037 nan 8.230 nan 0.000 0.462 208 A N 1.486 124.390 122.820 0.139 0.000 2.549 208 A HA 0.948 5.268 4.320 -0.000 0.000 0.297 208 A C -1.118 176.556 177.584 0.150 0.000 1.061 208 A CA 0.138 52.342 52.037 0.278 0.000 0.690 208 A CB 1.375 20.807 19.000 0.720 0.000 1.287 208 A HN 2.152 nan 8.150 nan 0.000 0.402 209 A N 0.695 123.585 122.820 0.117 0.000 2.398 209 A HA 0.813 5.133 4.320 -0.000 0.000 0.301 209 A C 0.022 177.625 177.584 0.032 0.000 1.041 209 A CA 0.059 52.118 52.037 0.036 0.000 0.711 209 A CB 1.348 20.335 19.000 -0.021 0.000 1.240 209 A HN 2.036 nan 8.150 nan 0.000 0.420 210 G N 0.877 109.665 108.800 -0.020 0.000 2.389 210 G HA2 0.565 4.525 3.960 -0.000 0.000 0.328 210 G HA3 0.565 4.525 3.960 -0.000 0.000 0.328 210 G C -0.821 174.051 174.900 -0.048 0.000 1.133 210 G CA -0.400 44.670 45.100 -0.050 0.000 0.891 210 G HN 0.491 nan 8.290 nan 0.000 0.485 211 I N 1.396 121.943 120.570 -0.038 0.000 2.440 211 I HA 0.578 4.748 4.170 -0.000 0.000 0.294 211 I C 1.233 177.317 176.117 -0.054 0.000 0.995 211 I CA 1.031 62.305 61.300 -0.043 0.000 1.306 211 I CB 1.046 39.025 38.000 -0.034 0.000 1.407 211 I HN 1.065 nan 8.210 nan 0.000 0.501 212 G N 7.230 115.998 108.800 -0.054 0.000 2.574 212 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.286 212 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.286 212 G C -1.769 173.095 174.900 -0.060 0.000 1.212 212 G CA 0.020 45.089 45.100 -0.052 0.000 0.979 212 G HN 0.465 nan 8.290 nan 0.000 0.557 213 P HA 0.030 nan 4.420 nan 0.000 0.225 213 P C 2.032 179.268 177.300 -0.106 0.000 1.148 213 P CA 2.351 65.409 63.100 -0.070 0.000 0.779 213 P CB -0.182 31.484 31.700 -0.056 0.000 0.780 214 S N -1.280 114.347 115.700 -0.121 0.000 2.522 214 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 214 S C 2.054 176.526 174.600 -0.213 0.000 0.986 214 S CA 0.346 58.428 58.200 -0.197 0.000 0.929 214 S CB -0.887 62.208 63.200 -0.175 0.000 0.769 214 S HN 0.155 nan 8.310 nan 0.000 0.529 215 Q N 0.736 120.453 119.800 -0.138 0.000 2.045 215 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 215 Q C 2.010 177.928 176.000 -0.137 0.000 0.991 215 Q CA 1.931 57.665 55.803 -0.114 0.000 0.851 215 Q CB -0.349 28.345 28.738 -0.073 0.000 0.911 215 Q HN 0.588 nan 8.270 nan 0.000 0.418 216 I N -0.074 120.418 120.570 -0.131 0.000 2.493 216 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 216 I C 1.834 177.830 176.117 -0.202 0.000 1.160 216 I CA 0.792 62.020 61.300 -0.120 0.000 1.445 216 I CB -0.010 37.941 38.000 -0.081 0.000 1.086 216 I HN 0.114 nan 8.210 nan 0.000 0.433 217 V N -0.010 119.708 119.914 -0.327 0.000 2.307 217 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 217 V C 2.379 177.917 176.094 -0.926 0.000 1.045 217 V CA 1.288 63.220 62.300 -0.612 0.000 1.024 217 V CB -0.693 30.697 31.823 -0.721 0.000 0.651 217 V HN 0.313 nan 8.190 nan 0.000 0.449 218 L N 0.436 121.242 121.223 -0.696 0.000 2.201 218 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 218 L C 2.315 179.077 176.870 -0.181 0.000 1.105 218 L CA 1.579 56.137 54.840 -0.471 0.000 0.775 218 L CB -1.652 40.285 42.059 -0.202 0.000 0.913 218 L HN 0.426 nan 8.230 nan 0.000 0.440 219 N N 0.327 118.939 118.700 -0.147 0.000 2.069 219 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 219 N C 1.806 177.300 175.510 -0.028 0.000 1.031 219 N CA 1.294 54.316 53.050 -0.047 0.000 0.852 219 N CB -0.087 38.379 38.487 -0.036 0.000 1.018 219 N HN 0.378 nan 8.380 nan 0.000 0.423 220 E N -0.511 119.651 120.200 -0.064 0.000 2.051 220 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 220 E C 1.494 178.125 176.600 0.052 0.000 0.991 220 E CA 1.156 57.564 56.400 0.014 0.000 0.799 220 E CB -0.060 29.686 29.700 0.076 0.000 0.748 220 E HN 0.328 nan 8.360 nan 0.000 0.449 221 W N 0.461 121.638 121.300 -0.206 0.000 2.354 221 W HA -0.015 4.645 4.660 0.000 0.000 0.315 221 W C 2.487 179.028 176.519 0.037 0.000 1.206 221 W CA 1.006 58.170 57.345 -0.302 0.000 1.290 221 W CB -1.367 27.518 29.460 -0.957 0.000 1.152 221 W HN 0.222 nan 8.180 nan 0.000 0.489 222 A N 0.287 123.344 122.820 0.394 0.000 1.865 222 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 222 A C 2.068 179.747 177.584 0.158 0.000 1.191 222 A CA 2.239 54.596 52.037 0.533 0.000 0.623 222 A CB -1.087 18.134 19.000 0.368 0.000 0.826 222 A HN 0.228 nan 8.150 nan 0.000 0.444 223 I N 0.709 121.286 120.570 0.011 0.000 2.252 223 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 223 I C 2.662 178.652 176.117 -0.211 0.000 1.102 223 I CA 1.561 62.805 61.300 -0.094 0.000 1.385 223 I CB -0.197 37.780 38.000 -0.039 0.000 1.064 223 I HN 0.482 nan 8.210 nan 0.000 0.414 224 S N -1.174 114.266 115.700 -0.434 0.000 2.555 224 S HA -0.002 4.468 4.470 -0.000 0.000 0.230 224 S C 1.614 176.146 174.600 -0.113 0.000 0.978 224 S CA 0.782 58.615 58.200 -0.611 0.000 0.934 224 S CB -0.105 62.552 63.200 -0.905 0.000 0.766 224 S HN 0.275 nan 8.310 nan 0.000 0.533 225 S N -0.009 115.739 115.700 0.080 0.000 2.578 225 S HA 0.541 5.011 4.470 -0.000 0.000 0.231 225 S C 1.270 176.018 174.600 0.246 0.000 0.994 225 S CA 0.090 58.449 58.200 0.265 0.000 0.956 225 S CB 0.600 64.145 63.200 0.575 0.000 0.870 225 S HN 0.947 nan 8.310 nan 0.000 0.494 226 G N 1.265 110.081 108.800 0.026 0.000 2.176 226 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.232 226 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.232 226 G C 0.384 174.969 174.900 -0.525 0.000 0.986 226 G CA -0.261 44.767 45.100 -0.120 0.000 0.643 226 G HN 0.781 nan 8.290 nan 0.000 0.522 227 G N -0.823 107.504 108.800 -0.789 0.000 2.588 227 G HA2 0.568 4.528 3.960 -0.000 0.000 0.281 227 G HA3 0.568 4.528 3.960 -0.000 0.000 0.281 227 G C -0.193 174.091 174.900 -1.027 0.000 1.236 227 G CA -0.448 43.642 45.100 -1.684 0.000 0.969 227 G HN 0.398 nan 8.290 nan 0.000 0.504 228 H N -0.875 117.871 119.070 -0.539 0.000 2.496 228 H HA 0.581 5.137 4.556 -0.000 0.000 0.342 228 H C 0.015 175.287 175.328 -0.093 0.000 1.170 228 H CA -0.142 55.784 56.048 -0.204 0.000 1.274 228 H CB 1.788 31.497 29.762 -0.088 0.000 1.538 228 H HN 0.601 nan 8.280 nan 0.000 0.542 229 A N 2.124 125.000 122.820 0.092 0.000 2.318 229 A HA 0.486 4.806 4.320 -0.000 0.000 0.324 229 A C 0.124 177.749 177.584 0.067 0.000 1.170 229 A CA -0.708 51.369 52.037 0.067 0.000 0.810 229 A CB 0.960 19.989 19.000 0.048 0.000 1.198 229 A HN 0.749 nan 8.150 nan 0.000 0.484 230 R N 1.267 121.796 120.500 0.048 0.000 2.532 230 R HA 0.710 5.050 4.340 -0.000 0.000 0.295 230 R C -0.400 175.911 176.300 0.017 0.000 0.968 230 R CA 0.056 56.174 56.100 0.030 0.000 0.916 230 R CB 1.613 31.913 30.300 -0.000 0.000 1.124 230 R HN 0.782 nan 8.270 nan 0.000 0.463 231 T N 1.236 115.803 114.554 0.020 0.000 2.681 231 T HA 0.802 5.152 4.350 -0.000 0.000 0.296 231 T C -1.270 173.440 174.700 0.017 0.000 1.157 231 T CA 0.096 62.202 62.100 0.010 0.000 1.025 231 T CB 1.534 70.408 68.868 0.010 0.000 1.441 231 T HN 0.980 nan 8.240 nan 0.000 0.504 232 G N 0.084 108.890 108.800 0.010 0.000 2.334 232 G HA2 0.094 4.054 3.960 -0.000 0.000 0.566 232 G HA3 0.094 4.054 3.960 -0.000 0.000 0.566 232 G C 0.167 175.068 174.900 0.001 0.000 1.413 232 G CA -0.311 44.799 45.100 0.017 0.000 0.993 232 G HN 0.821 nan 8.290 nan 0.000 0.642 233 L N 0.106 121.330 121.223 0.002 0.000 2.376 233 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 233 L C 2.640 179.493 176.870 -0.027 0.000 1.133 233 L CA 1.600 56.432 54.840 -0.013 0.000 0.816 233 L CB -0.102 41.951 42.059 -0.010 0.000 0.933 233 L HN 0.883 nan 8.230 nan 0.000 0.449 234 E N 0.501 120.687 120.200 -0.023 0.000 2.118 234 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 234 E C 1.122 177.689 176.600 -0.056 0.000 0.992 234 E CA 1.752 58.120 56.400 -0.053 0.000 0.804 234 E CB 0.211 29.893 29.700 -0.030 0.000 0.741 234 E HN 0.454 nan 8.360 nan 0.000 0.458 235 D N -0.708 119.668 120.400 -0.041 0.000 2.388 235 D HA 0.085 4.725 4.640 -0.000 0.000 0.208 235 D C -0.208 176.064 176.300 -0.047 0.000 1.035 235 D CA 0.307 54.279 54.000 -0.046 0.000 0.875 235 D CB 0.385 41.162 40.800 -0.039 0.000 0.984 235 D HN 0.084 nan 8.370 nan 0.000 0.508 236 N N -0.431 118.244 118.700 -0.040 0.000 2.635 236 N HA 0.038 4.778 4.740 -0.000 0.000 0.260 236 N C -0.275 175.216 175.510 -0.031 0.000 1.078 236 N CA -0.428 52.599 53.050 -0.039 0.000 1.012 236 N CB 1.548 40.010 38.487 -0.041 0.000 1.677 236 N HN -0.219 nan 8.380 nan 0.000 0.514 237 V N 0.125 120.021 119.914 -0.030 0.000 3.578 237 V HA 0.559 4.679 4.120 -0.000 0.000 0.290 237 V C 0.200 176.282 176.094 -0.020 0.000 1.376 237 V CA 0.161 62.447 62.300 -0.023 0.000 1.083 237 V CB -0.480 31.329 31.823 -0.024 0.000 0.911 237 V HN 0.486 nan 8.190 nan 0.000 0.433 238 R N -0.162 120.324 120.500 -0.023 0.000 2.604 238 R HA 0.601 4.941 4.340 -0.000 0.000 0.287 238 R C 0.426 176.714 176.300 -0.020 0.000 0.970 238 R CA -0.717 55.370 56.100 -0.020 0.000 0.946 238 R CB 2.490 32.777 30.300 -0.022 0.000 1.127 238 R HN 0.142 nan 8.270 nan 0.000 0.473 239 L N 0.632 121.846 121.223 -0.016 0.000 2.131 239 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 239 L C 0.135 176.994 176.870 -0.018 0.000 1.087 239 L CA 1.506 56.337 54.840 -0.015 0.000 0.767 239 L CB -0.128 41.924 42.059 -0.011 0.000 0.917 239 L HN 0.838 nan 8.230 nan 0.000 0.441 240 D N -5.436 114.954 120.400 -0.017 0.000 2.792 240 D HA 0.224 4.864 4.640 -0.000 0.000 0.335 240 D C 0.852 177.142 176.300 -0.017 0.000 1.353 240 D CA -0.061 53.929 54.000 -0.018 0.000 0.839 240 D CB 0.670 41.462 40.800 -0.014 0.000 1.396 240 D HN -0.234 nan 8.370 nan 0.000 0.479 241 R N 0.243 120.733 120.500 -0.016 0.000 2.159 241 R HA -0.200 4.140 4.340 -0.000 0.000 0.252 241 R C 1.355 177.648 176.300 -0.011 0.000 1.144 241 R CA 2.841 58.933 56.100 -0.013 0.000 0.961 241 R CB -1.894 28.399 30.300 -0.011 0.000 0.877 241 R HN 0.662 nan 8.270 nan 0.000 0.444 242 D N -1.130 119.264 120.400 -0.010 0.000 2.327 242 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 242 D C 0.132 176.427 176.300 -0.008 0.000 0.989 242 D CA 0.430 54.425 54.000 -0.008 0.000 0.873 242 D CB 0.334 41.130 40.800 -0.007 0.000 0.955 242 D HN 0.500 nan 8.370 nan 0.000 0.515 243 R N 0.104 120.598 120.500 -0.009 0.000 2.673 243 R HA 0.489 4.829 4.340 -0.000 0.000 0.281 243 R C -0.633 175.661 176.300 -0.010 0.000 0.991 243 R CA -0.714 55.381 56.100 -0.009 0.000 0.896 243 R CB 2.351 32.647 30.300 -0.007 0.000 1.201 243 R HN -0.126 nan 8.270 nan 0.000 0.457 244 L N 2.008 123.225 121.223 -0.009 0.000 2.439 244 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 244 L C 0.644 177.509 176.870 -0.008 0.000 1.179 244 L CA -0.348 54.486 54.840 -0.010 0.000 0.828 244 L CB 0.946 43.000 42.059 -0.009 0.000 1.106 244 L HN 0.715 nan 8.230 nan 0.000 0.467 245 A N 5.047 127.862 122.820 -0.009 0.000 2.488 245 A HA 0.291 4.611 4.320 -0.000 0.000 0.249 245 A C -1.481 176.101 177.584 -0.004 0.000 1.083 245 A CA -0.986 51.047 52.037 -0.006 0.000 0.768 245 A CB -0.050 18.945 19.000 -0.007 0.000 1.017 245 A HN 0.639 nan 8.150 nan 0.000 0.496 246 P HA 0.029 nan 4.420 nan 0.000 0.245 246 P C 0.002 177.304 177.300 0.004 0.000 1.206 246 P CA 1.033 64.134 63.100 0.001 0.000 0.781 246 P CB 0.078 31.780 31.700 0.002 0.000 0.994 247 S N -2.460 113.243 115.700 0.005 0.000 2.597 247 S HA 0.252 4.722 4.470 -0.000 0.000 0.274 247 S C 0.566 175.172 174.600 0.010 0.000 1.132 247 S CA -0.816 57.389 58.200 0.009 0.000 0.835 247 S CB 0.214 63.422 63.200 0.013 0.000 1.092 247 S HN -0.275 nan 8.310 nan 0.000 0.457 248 N N 1.027 119.736 118.700 0.015 0.000 2.149 248 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 248 N C 2.028 177.551 175.510 0.021 0.000 1.019 248 N CA 1.843 54.905 53.050 0.020 0.000 0.857 248 N CB -0.898 37.606 38.487 0.030 0.000 0.997 248 N HN 0.825 nan 8.380 nan 0.000 0.426 249 A N 0.999 123.831 122.820 0.020 0.000 1.908 249 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 249 A C 2.364 179.954 177.584 0.010 0.000 1.181 249 A CA 1.994 54.040 52.037 0.015 0.000 0.627 249 A CB -0.763 18.244 19.000 0.011 0.000 0.818 249 A HN 0.339 nan 8.150 nan 0.000 0.445 250 A N -0.575 122.249 122.820 0.008 0.000 2.019 250 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 250 A C 2.133 179.719 177.584 0.004 0.000 1.164 250 A CA 1.375 53.414 52.037 0.004 0.000 0.644 250 A CB -0.458 18.544 19.000 0.002 0.000 0.805 250 A HN 0.489 nan 8.150 nan 0.000 0.449 251 L N -0.894 120.333 121.223 0.005 0.000 2.068 251 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 251 L C 2.506 179.382 176.870 0.009 0.000 1.076 251 L CA 0.842 55.684 54.840 0.004 0.000 0.753 251 L CB -0.661 41.399 42.059 0.003 0.000 0.910 251 L HN 0.216 nan 8.230 nan 0.000 0.439 252 V N 0.662 120.585 119.914 0.016 0.000 2.282 252 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 252 V C 2.679 178.781 176.094 0.014 0.000 1.057 252 V CA 2.146 64.459 62.300 0.020 0.000 1.032 252 V CB -1.469 30.369 31.823 0.025 0.000 0.645 252 V HN 0.603 nan 8.190 nan 0.000 0.447 253 G N -0.135 108.670 108.800 0.008 0.000 2.469 253 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 253 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 253 G C 1.704 176.609 174.900 0.009 0.000 1.136 253 G CA 0.661 45.764 45.100 0.005 0.000 0.759 253 G HN 0.358 nan 8.290 nan 0.000 0.562 254 R N 0.623 121.128 120.500 0.009 0.000 2.092 254 R HA 0.091 4.431 4.340 -0.000 0.000 0.231 254 R C 2.956 179.268 176.300 0.020 0.000 1.119 254 R CA 1.172 57.278 56.100 0.010 0.000 0.970 254 R CB -1.046 29.255 30.300 0.003 0.000 0.864 254 R HN 0.360 nan 8.270 nan 0.000 0.440 255 A N 0.739 123.572 122.820 0.021 0.000 1.902 255 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 255 A C 2.464 180.072 177.584 0.040 0.000 1.181 255 A CA 1.499 53.554 52.037 0.031 0.000 0.623 255 A CB -0.551 18.466 19.000 0.029 0.000 0.818 255 A HN 0.093 nan 8.150 nan 0.000 0.443 256 V N 0.037 119.969 119.914 0.029 0.000 2.343 256 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 256 V C 2.382 178.494 176.094 0.031 0.000 1.051 256 V CA 2.305 64.621 62.300 0.026 0.000 1.036 256 V CB -0.863 30.966 31.823 0.012 0.000 0.654 256 V HN 0.652 nan 8.190 nan 0.000 0.451 257 E N -0.004 120.212 120.200 0.026 0.000 2.118 257 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 257 E C 2.196 178.824 176.600 0.045 0.000 0.992 257 E CA 1.257 57.672 56.400 0.025 0.000 0.804 257 E CB -0.212 29.497 29.700 0.016 0.000 0.741 257 E HN 0.503 nan 8.360 nan 0.000 0.458 258 L N 0.200 121.469 121.223 0.077 0.000 2.093 258 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 258 L C 2.487 179.491 176.870 0.222 0.000 1.085 258 L CA 0.624 55.560 54.840 0.160 0.000 0.755 258 L CB -0.318 41.840 42.059 0.165 0.000 0.904 258 L HN 0.334 nan 8.230 nan 0.000 0.435 259 C N -0.056 119.327 119.300 0.139 0.000 2.413 259 C HA -0.176 4.284 4.460 -0.000 0.000 0.276 259 C C 2.616 177.665 174.990 0.099 0.000 1.248 259 C CA 0.760 59.854 59.018 0.126 0.000 1.742 259 C CB -0.794 26.988 27.740 0.071 0.000 2.017 259 C HN 0.520 nan 8.230 nan 0.000 0.481 260 E N 0.714 120.947 120.200 0.054 0.000 2.051 260 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 260 E C 2.222 178.811 176.600 -0.019 0.000 0.991 260 E CA 1.170 57.580 56.400 0.016 0.000 0.799 260 E CB -0.204 29.496 29.700 0.001 0.000 0.748 260 E HN 0.555 nan 8.360 nan 0.000 0.449 261 K N -0.055 120.316 120.400 -0.048 0.000 2.089 261 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 261 K C 0.874 177.241 176.600 -0.389 0.000 1.048 261 K CA 1.456 57.609 56.287 -0.224 0.000 0.926 261 K CB -0.065 32.264 32.500 -0.285 0.000 0.714 261 K HN 0.190 nan 8.250 nan 0.000 0.448 262 Y N 0.927 121.241 120.300 0.023 0.000 2.571 262 Y HA 0.169 4.719 4.550 -0.000 0.000 0.275 262 Y C -0.462 175.449 175.900 0.019 0.000 1.179 262 Y CA -0.150 57.967 58.100 0.027 0.000 1.242 262 Y CB 0.294 38.777 38.460 0.037 0.000 1.126 262 Y HN 0.122 nan 8.280 nan 0.000 0.524 263 E N 0.632 120.874 120.200 0.071 0.000 2.228 263 E HA -0.275 4.075 4.350 -0.000 0.000 0.213 263 E C -0.306 176.332 176.600 0.063 0.000 1.282 263 E CA 0.360 56.789 56.400 0.049 0.000 0.707 263 E CB -0.923 28.797 29.700 0.033 0.000 1.150 263 E HN 0.500 nan 8.360 nan 0.000 0.362 264 R N 0.613 121.156 120.500 0.073 0.000 2.599 264 R HA 0.390 4.730 4.340 -0.000 0.000 0.295 264 R C -2.473 173.849 176.300 0.037 0.000 0.963 264 R CA -2.006 54.126 56.100 0.052 0.000 0.883 264 R CB 1.687 32.020 30.300 0.055 0.000 1.171 264 R HN -0.074 nan 8.270 nan 0.000 0.450 265 P HA 0.089 nan 4.420 nan 0.000 0.285 265 P C -0.248 177.063 177.300 0.017 0.000 1.259 265 P CA -0.419 62.689 63.100 0.013 0.000 0.794 265 P CB 1.043 32.745 31.700 0.003 0.000 0.940 266 V N 2.991 122.913 119.914 0.014 0.000 2.493 266 V HA 0.094 4.214 4.120 -0.000 0.000 0.292 266 V C 1.290 177.392 176.094 0.013 0.000 1.016 266 V CA -0.090 62.222 62.300 0.019 0.000 1.097 266 V CB -0.479 31.349 31.823 0.009 0.000 0.947 266 V HN 0.740 nan 8.190 nan 0.000 0.479 267 A N 5.047 127.884 122.820 0.029 0.000 2.540 267 A HA 0.401 4.721 4.320 -0.000 0.000 0.239 267 A C 0.992 178.578 177.584 0.004 0.000 1.061 267 A CA 0.316 52.362 52.037 0.015 0.000 0.758 267 A CB -0.142 18.872 19.000 0.024 0.000 0.991 267 A HN 1.084 nan 8.150 nan 0.000 0.502 268 T N 0.666 115.199 114.554 -0.035 0.000 2.766 268 T HA 0.152 4.502 4.350 -0.000 0.000 0.295 268 T C 1.350 176.058 174.700 0.012 0.000 1.024 268 T CA 0.165 62.227 62.100 -0.062 0.000 1.018 268 T CB 0.418 69.172 68.868 -0.190 0.000 1.002 268 T HN 0.976 nan 8.240 nan 0.000 0.532 269 W N 1.016 122.338 121.300 0.036 0.000 2.374 269 W HA -0.085 4.575 4.660 0.000 0.000 0.288 269 W C 1.666 178.203 176.519 0.030 0.000 1.218 269 W CA 0.401 57.791 57.345 0.074 0.000 1.245 269 W CB -0.842 28.731 29.460 0.188 0.000 1.126 269 W HN 0.641 nan 8.180 nan 0.000 0.545 270 R N 0.862 121.114 120.500 -0.412 0.000 2.075 270 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 270 R C 2.574 178.787 176.300 -0.146 0.000 1.126 270 R CA 1.971 57.855 56.100 -0.361 0.000 0.963 270 R CB -0.597 29.336 30.300 -0.612 0.000 0.858 270 R HN 0.264 nan 8.270 nan 0.000 0.435 271 Q N 0.094 119.810 119.800 -0.141 0.000 2.084 271 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 271 Q C 2.244 178.205 176.000 -0.066 0.000 0.978 271 Q CA 1.660 57.410 55.803 -0.087 0.000 0.844 271 Q CB -0.175 28.519 28.738 -0.073 0.000 0.898 271 Q HN 0.377 nan 8.270 nan 0.000 0.426 272 A N 1.323 124.121 122.820 -0.038 0.000 1.865 272 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 272 A C 2.001 179.545 177.584 -0.066 0.000 1.191 272 A CA 1.641 53.639 52.037 -0.066 0.000 0.623 272 A CB -0.549 18.453 19.000 0.003 0.000 0.826 272 A HN 0.240 nan 8.150 nan 0.000 0.444 273 R N -0.690 119.823 120.500 0.022 0.000 2.103 273 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 273 R C 2.530 178.810 176.300 -0.035 0.000 1.142 273 R CA 2.019 58.130 56.100 0.019 0.000 0.960 273 R CB -0.412 29.956 30.300 0.113 0.000 0.858 273 R HN 0.724 nan 8.270 nan 0.000 0.439 274 Q N 0.245 120.019 119.800 -0.043 0.000 2.050 274 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 274 Q C 2.148 178.102 176.000 -0.076 0.000 0.980 274 Q CA 1.515 57.285 55.803 -0.054 0.000 0.840 274 Q CB -0.159 28.547 28.738 -0.055 0.000 0.898 274 Q HN 0.361 nan 8.270 nan 0.000 0.424 275 I N 0.107 120.615 120.570 -0.104 0.000 2.361 275 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 275 I C 1.513 177.520 176.117 -0.183 0.000 1.133 275 I CA 1.055 62.276 61.300 -0.131 0.000 1.413 275 I CB 0.072 37.967 38.000 -0.175 0.000 1.073 275 I HN 0.169 nan 8.210 nan 0.000 0.424 276 L N 0.035 121.126 121.223 -0.219 0.000 2.667 276 L HA 0.328 4.668 4.340 -0.000 0.000 0.232 276 L C 1.251 178.023 176.870 -0.163 0.000 1.138 276 L CA 0.114 54.789 54.840 -0.275 0.000 0.921 276 L CB 0.044 41.874 42.059 -0.382 0.000 1.180 276 L HN 0.390 nan 8.230 nan 0.000 0.487 277 G N 1.046 109.783 108.800 -0.106 0.000 2.198 277 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 277 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 277 G C 0.135 175.005 174.900 -0.051 0.000 1.025 277 G CA 0.097 45.158 45.100 -0.066 0.000 0.769 277 G HN 0.259 nan 8.290 nan 0.000 0.507 278 L N -0.800 120.394 121.223 -0.048 0.000 2.439 278 L HA 0.544 4.884 4.340 -0.000 0.000 0.259 278 L C 1.717 178.587 176.870 -0.001 0.000 1.129 278 L CA -1.185 53.640 54.840 -0.025 0.000 0.803 278 L CB 0.424 42.470 42.059 -0.022 0.000 1.161 278 L HN 0.147 nan 8.230 nan 0.000 0.462 281 V N 0.000 120.021 119.914 0.179 0.000 2.409 281 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 281 V CA 0.000 62.360 62.300 0.100 0.000 1.235 281 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556