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 3cus_1_B DATA FIRST_RESID 3 DATA SEQUENCE AKHRPSVVWL HNAECTGCTE AAIRTIKPYI DALILDTISL DYQETIMAAA DATA SEQUENCE GEAAEAALHQ ALEGKDGYYL VVEGGLPTID GGQWGMVAGH PMIETTKKAA DATA SEQUENCE AKAKGIICIG TCSAYGGVQK AKPNPSQAKG VSEALGVKTI NIPGCPPNPI DATA SEQUENCE NFVGAVVHVL TKGIPDLDEN GRPKLFYGEL VHDNCPRLPH FEASEFAPSF DATA SEQUENCE DSEEAKKGFC LYELGCKGPV TYNNCPKVLF NQVNWPVQAG HPCLGCSEPD DATA SEQUENCE FWDTMTPFYE QG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.611 177.584 0.046 0.000 1.274 3 A CA 0.000 52.056 52.037 0.031 0.000 0.836 3 A CB 0.000 19.018 19.000 0.031 0.000 0.831 4 K N 2.740 123.166 120.400 0.042 0.000 2.298 4 K HA 0.409 4.729 4.320 -0.001 0.000 0.280 4 K C 0.164 176.811 176.600 0.078 0.000 1.032 4 K CA -0.249 56.076 56.287 0.063 0.000 0.958 4 K CB 0.519 33.048 32.500 0.049 0.000 0.978 4 K HN 0.649 nan 8.250 nan 0.000 0.472 5 H N 3.440 122.527 119.070 0.028 0.000 3.034 5 H HA 0.021 4.576 4.556 -0.001 0.000 0.324 5 H C -0.591 174.762 175.328 0.042 0.000 1.015 5 H CA 0.568 56.638 56.048 0.036 0.000 1.429 5 H CB 0.546 30.330 29.762 0.037 0.000 1.429 5 H HN 0.530 nan 8.280 nan 0.000 0.585 6 R N 5.881 126.141 120.500 -0.399 0.000 2.393 6 R HA 0.251 4.590 4.340 -0.001 0.000 0.310 6 R C -2.399 173.772 176.300 -0.215 0.000 0.968 6 R CA -1.895 54.084 56.100 -0.202 0.000 0.867 6 R CB 1.154 31.374 30.300 -0.132 0.000 1.124 6 R HN 0.529 nan 8.270 nan 0.000 0.450 7 P HA -0.083 nan 4.420 nan 0.000 0.262 7 P C -0.410 176.987 177.300 0.161 0.000 1.182 7 P CA 0.276 63.476 63.100 0.168 0.000 0.761 7 P CB 0.731 32.527 31.700 0.161 0.000 0.795 8 S N 2.803 118.652 115.700 0.248 0.000 2.531 8 S HA 0.253 4.723 4.470 -0.001 0.000 0.279 8 S C -0.300 174.491 174.600 0.319 0.000 1.305 8 S CA -0.371 57.977 58.200 0.247 0.000 1.058 8 S CB -0.209 63.159 63.200 0.279 0.000 0.899 8 S HN 0.158 nan 8.310 nan 0.000 0.493 9 V N 6.286 126.360 119.914 0.267 0.000 2.483 9 V HA 0.435 4.555 4.120 -0.001 0.000 0.297 9 V C -0.456 175.818 176.094 0.299 0.000 1.027 9 V CA -0.758 61.722 62.300 0.301 0.000 0.855 9 V CB 1.836 33.814 31.823 0.259 0.000 0.995 9 V HN 0.719 nan 8.190 nan 0.000 0.424 10 V N 4.429 124.525 119.914 0.304 0.000 2.398 10 V HA 0.437 4.557 4.120 -0.001 0.000 0.286 10 V C -0.765 175.535 176.094 0.344 0.000 1.026 10 V CA -0.520 61.942 62.300 0.269 0.000 0.868 10 V CB 1.781 33.628 31.823 0.040 0.000 0.982 10 V HN 0.880 nan 8.190 nan 0.000 0.443 11 W N 7.187 128.621 121.300 0.224 0.000 2.362 11 W HA 0.619 5.278 4.660 -0.001 0.000 0.316 11 W C -1.499 175.130 176.519 0.183 0.000 1.024 11 W CA -1.261 56.172 57.345 0.147 0.000 1.270 11 W CB 1.423 30.943 29.460 0.100 0.000 1.273 11 W HN 0.398 nan 8.180 nan 0.000 0.424 12 L N 5.975 127.428 121.223 0.384 0.000 2.309 12 L HA 0.302 4.641 4.340 -0.001 0.000 0.282 12 L C -0.445 176.546 176.870 0.202 0.000 1.036 12 L CA -0.962 54.079 54.840 0.334 0.000 0.806 12 L CB 1.459 43.630 42.059 0.187 0.000 1.220 12 L HN 0.281 nan 8.230 nan 0.000 0.429 13 H N 1.602 120.864 119.070 0.319 0.000 2.504 13 H HA 0.391 4.947 4.556 -0.001 0.000 0.322 13 H C -0.525 174.901 175.328 0.163 0.000 1.055 13 H CA -0.300 55.886 56.048 0.229 0.000 1.231 13 H CB 1.230 31.091 29.762 0.164 0.000 1.417 13 H HN 0.590 nan 8.280 nan 0.000 0.472 14 N N 1.097 119.929 118.700 0.221 0.000 2.191 14 N HA 0.483 5.222 4.740 -0.001 0.000 0.183 14 N C -0.421 175.173 175.510 0.141 0.000 1.474 14 N CA -0.746 52.399 53.050 0.158 0.000 1.043 14 N CB 0.480 39.035 38.487 0.113 0.000 1.332 14 N HN 0.495 nan 8.380 nan 0.000 0.321 15 A N 0.912 123.798 122.820 0.111 0.000 2.527 15 A HA 0.426 4.745 4.320 -0.001 0.000 0.313 15 A C -0.903 176.738 177.584 0.095 0.000 1.410 15 A CA 0.188 52.282 52.037 0.095 0.000 1.060 15 A CB -0.833 18.215 19.000 0.080 0.000 1.137 15 A HN 0.562 nan 8.150 nan 0.000 0.542 16 E N 0.067 120.329 120.200 0.104 0.000 2.447 16 E HA 0.430 4.780 4.350 -0.001 0.000 0.279 16 E C -0.058 176.600 176.600 0.097 0.000 1.053 16 E CA -0.181 56.289 56.400 0.117 0.000 0.840 16 E CB 0.185 29.985 29.700 0.167 0.000 1.409 16 E HN 0.609 nan 8.360 nan 0.000 0.461 17 C N -1.252 118.106 119.300 0.097 0.000 3.183 17 C HA 0.476 4.936 4.460 -0.001 0.000 0.285 17 C C 0.619 175.649 174.990 0.068 0.000 1.313 17 C CA 0.478 59.537 59.018 0.068 0.000 1.711 17 C CB -1.287 26.490 27.740 0.062 0.000 2.135 17 C HN 0.815 nan 8.230 nan 0.000 0.651 18 T N 0.238 114.858 114.554 0.109 0.000 6.157 18 T HA -0.192 4.157 4.350 -0.001 0.000 0.281 18 T C 1.230 175.981 174.700 0.085 0.000 2.039 18 T CA 1.401 63.567 62.100 0.110 0.000 3.312 18 T CB -1.996 66.881 68.868 0.015 0.000 1.589 18 T HN 0.945 nan 8.240 nan 0.000 1.129 19 G N -0.411 108.441 108.800 0.086 0.000 2.443 19 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.219 19 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.219 19 G C 1.683 176.631 174.900 0.078 0.000 1.131 19 G CA 1.247 46.390 45.100 0.071 0.000 0.775 19 G HN 0.703 nan 8.290 nan 0.000 0.547 20 C N 0.126 119.487 119.300 0.102 0.000 2.457 20 C HA 0.049 4.509 4.460 -0.001 0.000 0.278 20 C C 3.182 178.244 174.990 0.119 0.000 1.309 20 C CA 1.311 60.380 59.018 0.085 0.000 1.735 20 C CB -0.810 26.969 27.740 0.065 0.000 1.992 20 C HN 0.411 nan 8.230 nan 0.000 0.493 21 T N 0.762 115.418 114.554 0.171 0.000 2.708 21 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 21 T C 1.792 176.496 174.700 0.008 0.000 1.037 21 T CA 1.361 63.493 62.100 0.053 0.000 1.146 21 T CB -0.264 68.580 68.868 -0.039 0.000 0.865 21 T HN 0.553 nan 8.240 nan 0.000 0.435 22 E N 1.063 121.278 120.200 0.024 0.000 2.085 22 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 22 E C 2.551 179.179 176.600 0.047 0.000 0.994 22 E CA 1.186 57.599 56.400 0.022 0.000 0.801 22 E CB -0.449 29.263 29.700 0.021 0.000 0.743 22 E HN 0.508 nan 8.360 nan 0.000 0.453 23 A N 1.729 124.587 122.820 0.063 0.000 1.858 23 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 23 A C 2.495 180.142 177.584 0.104 0.000 1.190 23 A CA 2.300 54.390 52.037 0.087 0.000 0.617 23 A CB -0.784 18.272 19.000 0.094 0.000 0.827 23 A HN 0.282 nan 8.150 nan 0.000 0.443 24 A N 0.696 123.582 122.820 0.110 0.000 1.903 24 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 24 A C 2.062 179.749 177.584 0.172 0.000 1.191 24 A CA 1.851 54.012 52.037 0.207 0.000 0.638 24 A CB -0.951 18.232 19.000 0.304 0.000 0.823 24 A HN 1.178 nan 8.150 nan 0.000 0.451 25 I N -4.111 116.521 120.570 0.103 0.000 3.444 25 I HA 0.033 4.203 4.170 -0.001 0.000 0.287 25 I C 1.213 177.376 176.117 0.078 0.000 1.302 25 I CA 0.434 61.783 61.300 0.082 0.000 1.368 25 I CB -0.079 37.945 38.000 0.041 0.000 1.048 25 I HN 0.005 nan 8.210 nan 0.000 0.487 26 R N 1.112 121.654 120.500 0.070 0.000 2.310 26 R HA 0.169 4.508 4.340 -0.001 0.000 0.202 26 R C 0.820 177.111 176.300 -0.016 0.000 0.933 26 R CA 0.072 56.202 56.100 0.049 0.000 1.054 26 R CB -0.883 29.458 30.300 0.068 0.000 0.985 26 R HN 0.341 nan 8.270 nan 0.000 0.489 27 T N 1.355 115.897 114.554 -0.019 0.000 2.940 27 T HA 0.152 4.502 4.350 -0.001 0.000 0.309 27 T C 1.361 175.847 174.700 -0.356 0.000 1.056 27 T CA 0.028 62.066 62.100 -0.103 0.000 1.137 27 T CB 0.391 69.250 68.868 -0.015 0.000 0.976 27 T HN 0.408 nan 8.240 nan 0.000 0.547 28 I N 1.142 121.440 120.570 -0.453 0.000 4.338 28 I HA 0.551 4.720 4.170 -0.001 0.000 0.329 28 I C 0.431 176.281 176.117 -0.446 0.000 1.378 28 I CA -0.388 60.372 61.300 -0.900 0.000 1.170 28 I CB 0.343 37.914 38.000 -0.715 0.000 1.206 28 I HN 0.377 nan 8.210 nan 0.000 0.432 29 K N 3.764 124.030 120.400 -0.224 0.000 2.827 29 K HA 0.471 4.791 4.320 -0.001 0.000 0.186 29 K C -2.641 173.928 176.600 -0.053 0.000 1.093 29 K CA -1.392 54.838 56.287 -0.095 0.000 0.993 29 K CB 1.096 33.553 32.500 -0.072 0.000 1.199 29 K HN 0.132 nan 8.250 nan 0.000 0.598 30 P HA 0.192 nan 4.420 nan 0.000 0.284 30 P C -0.489 176.801 177.300 -0.017 0.000 1.292 30 P CA -0.464 62.644 63.100 0.014 0.000 0.800 30 P CB 0.667 32.404 31.700 0.063 0.000 1.188 31 Y N -0.571 119.744 120.300 0.025 0.000 2.426 31 Y HA -0.030 4.520 4.550 -0.001 0.000 0.344 31 Y C 2.114 178.036 175.900 0.037 0.000 1.256 31 Y CA 0.128 58.247 58.100 0.031 0.000 1.451 31 Y CB -0.018 38.456 38.460 0.023 0.000 1.342 31 Y HN 0.183 nan 8.280 nan 0.000 0.600 32 I N 1.655 122.347 120.570 0.203 0.000 2.335 32 I HA -0.290 3.880 4.170 -0.001 0.000 0.251 32 I C 1.986 178.172 176.117 0.115 0.000 1.129 32 I CA 1.725 63.108 61.300 0.139 0.000 1.402 32 I CB -0.587 37.484 38.000 0.119 0.000 1.069 32 I HN 0.829 nan 8.210 nan 0.000 0.424 33 D N 0.771 121.242 120.400 0.118 0.000 2.097 33 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 33 D C 2.060 178.400 176.300 0.066 0.000 0.984 33 D CA 1.479 55.521 54.000 0.071 0.000 0.826 33 D CB -0.967 39.858 40.800 0.043 0.000 0.973 33 D HN 0.373 nan 8.370 nan 0.000 0.460 34 A N 0.799 123.671 122.820 0.087 0.000 1.883 34 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 34 A C 2.341 179.960 177.584 0.060 0.000 1.186 34 A CA 1.704 53.783 52.037 0.071 0.000 0.624 34 A CB -1.033 18.021 19.000 0.090 0.000 0.822 34 A HN 0.279 nan 8.150 nan 0.000 0.444 35 L N 0.493 121.759 121.223 0.071 0.000 1.990 35 L HA -0.189 4.150 4.340 -0.001 0.000 0.213 35 L C 2.369 179.271 176.870 0.054 0.000 1.072 35 L CA 2.528 57.403 54.840 0.058 0.000 0.755 35 L CB -0.437 41.665 42.059 0.072 0.000 0.889 35 L HN 0.625 nan 8.230 nan 0.000 0.432 36 I N -4.029 116.579 120.570 0.063 0.000 2.876 36 I HA -0.102 4.067 4.170 -0.001 0.000 0.264 36 I C 1.822 177.961 176.117 0.036 0.000 1.204 36 I CA 0.994 62.327 61.300 0.056 0.000 1.485 36 I CB -0.233 37.805 38.000 0.063 0.000 1.103 36 I HN 0.200 nan 8.210 nan 0.000 0.446 37 L N 0.561 121.803 121.223 0.031 0.000 2.354 37 L HA 0.123 4.463 4.340 -0.001 0.000 0.212 37 L C 1.567 178.446 176.870 0.014 0.000 1.091 37 L CA 0.579 55.431 54.840 0.020 0.000 0.828 37 L CB -0.263 41.807 42.059 0.019 0.000 0.973 37 L HN 0.198 nan 8.230 nan 0.000 0.461 38 D N -1.800 118.611 120.400 0.018 0.000 2.470 38 D HA 0.030 4.670 4.640 -0.001 0.000 0.238 38 D C 1.831 178.135 176.300 0.007 0.000 1.054 38 D CA 0.903 54.911 54.000 0.012 0.000 0.896 38 D CB 0.547 41.358 40.800 0.017 0.000 1.118 38 D HN 0.112 nan 8.370 nan 0.000 0.497 39 T N 0.807 115.366 114.554 0.009 0.000 3.056 39 T HA 0.241 4.591 4.350 -0.001 0.000 0.241 39 T C 1.216 175.913 174.700 -0.005 0.000 1.006 39 T CA 0.037 62.137 62.100 -0.000 0.000 1.115 39 T CB 0.849 69.715 68.868 -0.003 0.000 0.939 39 T HN 0.153 nan 8.240 nan 0.000 0.462 40 I N -1.392 119.184 120.570 0.009 0.000 2.957 40 I HA 0.779 4.948 4.170 -0.001 0.000 0.310 40 I C -0.820 175.310 176.117 0.023 0.000 1.063 40 I CA -1.104 60.208 61.300 0.019 0.000 1.033 40 I CB 2.404 40.431 38.000 0.044 0.000 1.230 40 I HN -0.168 nan 8.210 nan 0.000 0.447 41 S N 3.901 119.617 115.700 0.028 0.000 2.488 41 S HA 0.413 4.882 4.470 -0.001 0.000 0.310 41 S C -0.626 174.032 174.600 0.096 0.000 1.093 41 S CA -0.585 57.635 58.200 0.032 0.000 1.129 41 S CB 0.154 63.341 63.200 -0.021 0.000 0.989 41 S HN 0.516 nan 8.310 nan 0.000 0.479 42 L N 5.328 126.617 121.223 0.109 0.000 2.433 42 L HA 0.416 4.755 4.340 -0.001 0.000 0.284 42 L C 0.290 177.242 176.870 0.136 0.000 1.120 42 L CA 0.620 55.554 54.840 0.157 0.000 0.879 42 L CB 0.384 42.534 42.059 0.153 0.000 1.232 42 L HN 0.539 nan 8.230 nan 0.000 0.454 43 D N 3.827 124.329 120.400 0.170 0.000 2.389 43 D HA 0.056 4.695 4.640 -0.001 0.000 0.206 43 D C -0.853 175.583 176.300 0.226 0.000 1.055 43 D CA 0.692 54.786 54.000 0.157 0.000 0.856 43 D CB 0.315 41.196 40.800 0.134 0.000 0.957 43 D HN 0.464 nan 8.370 nan 0.000 0.509 44 Y N 0.672 121.032 120.300 0.100 0.000 2.390 44 Y HA 0.339 4.888 4.550 -0.001 0.000 0.324 44 Y C -1.660 174.325 175.900 0.141 0.000 1.151 44 Y CA -0.577 57.582 58.100 0.097 0.000 1.053 44 Y CB 1.473 39.983 38.460 0.083 0.000 1.277 44 Y HN -0.361 nan 8.280 nan 0.000 0.432 45 Q N 5.341 124.902 119.800 -0.398 0.000 3.088 45 Q HA 0.132 4.471 4.340 -0.001 0.000 0.205 45 Q C -0.276 175.492 176.000 -0.387 0.000 0.782 45 Q CA -0.053 55.584 55.803 -0.277 0.000 0.897 45 Q CB 1.312 29.922 28.738 -0.213 0.000 1.495 45 Q HN 1.084 nan 8.270 nan 0.000 0.459 46 E N -0.136 119.814 120.200 -0.416 0.000 2.171 46 E HA -0.183 4.167 4.350 -0.001 0.000 0.197 46 E C 1.047 177.448 176.600 -0.331 0.000 0.997 46 E CA 2.229 58.402 56.400 -0.378 0.000 0.810 46 E CB 0.393 29.934 29.700 -0.265 0.000 0.738 46 E HN 0.559 nan 8.360 nan 0.000 0.467 47 T N 0.875 115.194 114.554 -0.392 0.000 2.821 47 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 47 T C 1.992 176.559 174.700 -0.222 0.000 1.046 47 T CA 1.476 63.381 62.100 -0.326 0.000 1.139 47 T CB -0.132 68.531 68.868 -0.343 0.000 0.871 47 T HN 0.383 nan 8.240 nan 0.000 0.454 48 I N -1.579 118.862 120.570 -0.215 0.000 4.327 48 I HA 0.407 4.577 4.170 -0.001 0.000 0.331 48 I C 0.628 176.668 176.117 -0.129 0.000 1.348 48 I CA -0.699 60.509 61.300 -0.154 0.000 1.152 48 I CB -0.122 37.793 38.000 -0.141 0.000 1.151 48 I HN 0.090 nan 8.210 nan 0.000 0.410 49 M N 1.117 120.622 119.600 -0.159 0.000 2.248 49 M HA 0.521 5.000 4.480 -0.001 0.000 0.337 49 M C 1.128 177.374 176.300 -0.090 0.000 1.121 49 M CA 0.683 55.907 55.300 -0.126 0.000 1.155 49 M CB 1.274 33.769 32.600 -0.176 0.000 1.514 49 M HN 0.078 nan 8.290 nan 0.000 0.452 50 A N 3.303 126.090 122.820 -0.055 0.000 1.872 50 A HA 0.320 4.639 4.320 -0.001 0.000 0.214 50 A C 1.354 178.921 177.584 -0.027 0.000 1.187 50 A CA 1.073 53.089 52.037 -0.036 0.000 0.614 50 A CB -0.893 18.095 19.000 -0.020 0.000 0.826 50 A HN 1.041 nan 8.150 nan 0.000 0.442 51 A N -0.640 122.171 122.820 -0.015 0.000 2.466 51 A HA 0.551 4.871 4.320 -0.001 0.000 0.238 51 A C 0.353 177.934 177.584 -0.005 0.000 1.074 51 A CA 0.410 52.449 52.037 0.004 0.000 0.774 51 A CB -0.143 18.877 19.000 0.033 0.000 1.015 51 A HN 1.573 nan 8.150 nan 0.000 0.498 52 A N 0.373 123.199 122.820 0.009 0.000 2.479 52 A HA 0.851 5.171 4.320 -0.001 0.000 0.296 52 A C 0.913 178.516 177.584 0.032 0.000 1.121 52 A CA 0.291 52.334 52.037 0.010 0.000 0.743 52 A CB 0.559 19.556 19.000 -0.005 0.000 1.323 52 A HN 2.834 nan 8.150 nan 0.000 0.415 53 G N 0.530 109.353 108.800 0.038 0.000 2.634 53 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.309 53 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.309 53 G C 0.836 175.771 174.900 0.060 0.000 1.265 53 G CA 0.992 46.118 45.100 0.043 0.000 0.998 53 G HN 0.938 nan 8.290 nan 0.000 0.551 54 E N 0.463 120.689 120.200 0.043 0.000 2.130 54 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 54 E C 3.008 179.639 176.600 0.053 0.000 0.998 54 E CA 1.539 57.964 56.400 0.042 0.000 0.806 54 E CB -0.314 29.400 29.700 0.025 0.000 0.738 54 E HN 0.694 nan 8.360 nan 0.000 0.459 55 A N 1.397 124.248 122.820 0.051 0.000 1.898 55 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 55 A C 2.387 180.025 177.584 0.090 0.000 1.181 55 A CA 1.584 53.655 52.037 0.058 0.000 0.620 55 A CB -0.508 18.516 19.000 0.041 0.000 0.819 55 A HN 0.292 nan 8.150 nan 0.000 0.442 56 A N -0.372 122.512 122.820 0.107 0.000 1.898 56 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 56 A C 2.029 179.774 177.584 0.269 0.000 1.181 56 A CA 1.780 53.929 52.037 0.187 0.000 0.620 56 A CB -0.564 18.534 19.000 0.162 0.000 0.819 56 A HN 0.650 nan 8.150 nan 0.000 0.442 57 E N -0.177 120.132 120.200 0.182 0.000 2.077 57 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 57 E C 2.137 178.792 176.600 0.093 0.000 0.989 57 E CA 1.042 57.516 56.400 0.123 0.000 0.800 57 E CB -0.248 29.511 29.700 0.099 0.000 0.746 57 E HN 0.546 nan 8.360 nan 0.000 0.452 58 A N 1.159 124.035 122.820 0.093 0.000 1.902 58 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 58 A C 2.399 180.067 177.584 0.141 0.000 1.181 58 A CA 1.805 53.906 52.037 0.106 0.000 0.623 58 A CB -0.797 18.249 19.000 0.077 0.000 0.818 58 A HN 0.415 nan 8.150 nan 0.000 0.443 59 A N -0.419 122.485 122.820 0.141 0.000 1.908 59 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 59 A C 2.142 179.802 177.584 0.127 0.000 1.181 59 A CA 1.816 53.943 52.037 0.150 0.000 0.627 59 A CB -0.656 18.456 19.000 0.187 0.000 0.818 59 A HN 0.726 nan 8.150 nan 0.000 0.445 60 L N -0.668 120.603 121.223 0.080 0.000 1.970 60 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 60 L C 2.363 179.157 176.870 -0.127 0.000 1.071 60 L CA 3.023 57.746 54.840 -0.195 0.000 0.751 60 L CB -1.069 40.636 42.059 -0.589 0.000 0.889 60 L HN 0.630 nan 8.230 nan 0.000 0.432 61 H N -0.666 118.326 119.070 -0.129 0.000 2.321 61 H HA -0.249 4.307 4.556 -0.001 0.000 0.295 61 H C 2.247 177.537 175.328 -0.062 0.000 1.102 61 H CA 2.573 58.566 56.048 -0.092 0.000 1.266 61 H CB -0.114 29.617 29.762 -0.051 0.000 1.363 61 H HN 0.561 nan 8.280 nan 0.000 0.492 62 Q N -0.525 119.231 119.800 -0.074 0.000 2.084 62 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 62 Q C 2.605 178.544 176.000 -0.101 0.000 0.978 62 Q CA 1.358 57.104 55.803 -0.095 0.000 0.844 62 Q CB -0.163 28.587 28.738 0.021 0.000 0.898 62 Q HN 0.641 nan 8.270 nan 0.000 0.426 63 A N 0.700 123.468 122.820 -0.087 0.000 1.877 63 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 63 A C 2.022 179.467 177.584 -0.231 0.000 1.186 63 A CA 1.138 53.113 52.037 -0.104 0.000 0.620 63 A CB -0.706 18.238 19.000 -0.092 0.000 0.822 63 A HN 0.313 nan 8.150 nan 0.000 0.443 64 L N -0.512 120.500 121.223 -0.352 0.000 2.201 64 L HA -0.104 4.236 4.340 -0.001 0.000 0.212 64 L C 1.629 178.427 176.870 -0.120 0.000 1.105 64 L CA 0.869 55.465 54.840 -0.406 0.000 0.775 64 L CB -0.339 41.522 42.059 -0.329 0.000 0.913 64 L HN 0.325 nan 8.230 nan 0.000 0.440 65 E N 0.398 120.493 120.200 -0.175 0.000 2.463 65 E HA 0.135 4.485 4.350 -0.001 0.000 0.193 65 E C 0.928 177.500 176.600 -0.047 0.000 1.041 65 E CA 0.015 56.336 56.400 -0.131 0.000 0.879 65 E CB 0.193 29.728 29.700 -0.275 0.000 0.997 65 E HN 0.264 nan 8.360 nan 0.000 0.478 66 G N 1.460 110.263 108.800 0.005 0.000 2.340 66 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.245 66 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.245 66 G C 0.791 175.721 174.900 0.050 0.000 1.294 66 G CA -0.242 44.888 45.100 0.050 0.000 0.896 66 G HN -0.063 nan 8.290 nan 0.000 0.522 67 K N 0.850 121.262 120.400 0.020 0.000 2.209 67 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 67 K C 1.603 178.187 176.600 -0.026 0.000 1.048 67 K CA 1.084 57.366 56.287 -0.008 0.000 0.940 67 K CB 0.268 32.755 32.500 -0.021 0.000 0.729 67 K HN 0.481 nan 8.250 nan 0.000 0.451 68 D N -0.172 120.213 120.400 -0.024 0.000 2.339 68 D HA 0.115 4.755 4.640 -0.001 0.000 0.217 68 D C 0.768 177.070 176.300 0.002 0.000 1.050 68 D CA 0.753 54.723 54.000 -0.051 0.000 0.856 68 D CB 0.225 40.931 40.800 -0.157 0.000 0.922 68 D HN 0.241 nan 8.370 nan 0.000 0.518 69 G N 1.112 109.931 108.800 0.033 0.000 2.750 69 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.228 69 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.228 69 G C -0.703 174.264 174.900 0.111 0.000 1.367 69 G CA -0.190 44.907 45.100 -0.005 0.000 0.871 69 G HN 0.312 nan 8.290 nan 0.000 0.560 70 Y N -3.553 116.703 120.300 -0.073 0.000 2.656 70 Y HA 0.756 5.305 4.550 -0.001 0.000 0.334 70 Y C -0.906 174.930 175.900 -0.107 0.000 1.179 70 Y CA -2.201 55.902 58.100 0.006 0.000 1.050 70 Y CB 0.536 39.027 38.460 0.052 0.000 1.308 70 Y HN 0.791 nan 8.280 nan 0.000 0.456 71 Y N 1.704 122.093 120.300 0.148 0.000 2.419 71 Y HA 0.639 5.188 4.550 -0.001 0.000 0.328 71 Y C -0.664 175.369 175.900 0.222 0.000 1.162 71 Y CA -1.065 57.083 58.100 0.080 0.000 1.174 71 Y CB 1.868 40.355 38.460 0.044 0.000 1.228 71 Y HN 0.678 nan 8.280 nan 0.000 0.473 72 L N 2.712 124.113 121.223 0.296 0.000 2.313 72 L HA 0.689 5.029 4.340 -0.001 0.000 0.283 72 L C -1.312 175.612 176.870 0.091 0.000 1.013 72 L CA -0.649 54.329 54.840 0.230 0.000 0.816 72 L CB 1.229 43.413 42.059 0.209 0.000 1.236 72 L HN 0.417 nan 8.230 nan 0.000 0.419 73 V N 5.804 125.714 119.914 -0.007 0.000 2.435 73 V HA 0.564 4.684 4.120 -0.001 0.000 0.290 73 V C -0.424 175.475 176.094 -0.326 0.000 1.030 73 V CA -0.646 61.496 62.300 -0.264 0.000 0.881 73 V CB 1.763 33.216 31.823 -0.617 0.000 0.983 73 V HN 0.524 nan 8.190 nan 0.000 0.445 74 V N 4.253 124.000 119.914 -0.277 0.000 2.448 74 V HA 0.476 4.596 4.120 -0.001 0.000 0.295 74 V C -0.196 175.771 176.094 -0.211 0.000 1.025 74 V CA -0.624 61.568 62.300 -0.181 0.000 0.859 74 V CB 1.722 33.503 31.823 -0.069 0.000 0.988 74 V HN 0.959 nan 8.190 nan 0.000 0.431 75 E N 3.275 123.391 120.200 -0.140 0.000 2.158 75 E HA 0.644 4.994 4.350 -0.001 0.000 0.271 75 E C 0.039 176.667 176.600 0.046 0.000 0.911 75 E CA 0.222 56.600 56.400 -0.035 0.000 0.767 75 E CB 1.684 31.435 29.700 0.084 0.000 1.120 75 E HN 1.167 nan 8.360 nan 0.000 0.405 76 G N 2.081 110.914 108.800 0.055 0.000 2.675 76 G HA2 0.028 3.988 3.960 -0.001 0.000 0.686 76 G HA3 0.028 3.988 3.960 -0.001 0.000 0.686 76 G C 0.078 175.014 174.900 0.061 0.000 1.215 76 G CA -0.648 44.501 45.100 0.082 0.000 0.777 76 G HN 0.774 nan 8.290 nan 0.000 0.638 77 G N -1.065 107.776 108.800 0.068 0.000 2.588 77 G HA2 0.665 4.624 3.960 -0.001 0.000 0.281 77 G HA3 0.665 4.624 3.960 -0.001 0.000 0.281 77 G C -0.066 174.868 174.900 0.057 0.000 1.236 77 G CA -0.865 44.269 45.100 0.058 0.000 0.969 77 G HN 1.074 nan 8.290 nan 0.000 0.504 78 L N 1.736 122.987 121.223 0.046 0.000 2.316 78 L HA 0.333 4.673 4.340 -0.001 0.000 0.280 78 L C -2.137 174.751 176.870 0.030 0.000 1.006 78 L CA -1.874 52.992 54.840 0.043 0.000 0.836 78 L CB 2.571 44.651 42.059 0.034 0.000 1.221 78 L HN 0.321 nan 8.230 nan 0.000 0.418 79 P HA 0.131 nan 4.420 nan 0.000 0.282 79 P C 0.391 177.674 177.300 -0.028 0.000 1.274 79 P CA -0.316 62.792 63.100 0.015 0.000 0.770 79 P CB 1.285 33.035 31.700 0.083 0.000 0.867 80 T N 0.466 114.969 114.554 -0.086 0.000 3.023 80 T HA 0.172 4.522 4.350 -0.001 0.000 0.253 80 T C 0.942 175.536 174.700 -0.177 0.000 1.038 80 T CA -0.161 61.882 62.100 -0.096 0.000 0.962 80 T CB -0.208 68.620 68.868 -0.066 0.000 1.018 80 T HN 0.257 nan 8.240 nan 0.000 0.521 81 I N 2.448 122.820 120.570 -0.331 0.000 2.892 81 I HA 0.086 4.255 4.170 -0.001 0.000 0.287 81 I C -0.368 175.475 176.117 -0.456 0.000 1.205 81 I CA 0.499 61.501 61.300 -0.496 0.000 1.409 81 I CB 0.251 37.715 38.000 -0.892 0.000 1.367 81 I HN 0.224 nan 8.210 nan 0.000 0.597 82 D N 5.417 125.640 120.400 -0.295 0.000 2.708 82 D HA -0.190 4.450 4.640 -0.001 0.000 0.236 82 D C 0.708 176.989 176.300 -0.032 0.000 1.146 82 D CA 1.429 55.366 54.000 -0.106 0.000 0.662 82 D CB -1.536 39.281 40.800 0.029 0.000 1.059 82 D HN 1.109 nan 8.370 nan 0.000 0.428 83 G N -1.456 107.315 108.800 -0.048 0.000 2.160 83 G HA2 0.027 3.986 3.960 -0.001 0.000 0.251 83 G HA3 0.027 3.986 3.960 -0.001 0.000 0.251 83 G C 1.182 176.088 174.900 0.010 0.000 1.008 83 G CA 0.887 45.981 45.100 -0.008 0.000 0.724 83 G HN 1.646 nan 8.290 nan 0.000 0.514 84 G N -1.396 107.396 108.800 -0.013 0.000 2.143 84 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.249 84 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.249 84 G C 0.870 175.826 174.900 0.093 0.000 0.981 84 G CA 1.253 46.368 45.100 0.025 0.000 0.665 84 G HN 0.936 nan 8.290 nan 0.000 0.528 85 Q N -1.485 118.396 119.800 0.135 0.000 2.435 85 Q HA 0.037 4.377 4.340 -0.001 0.000 0.207 85 Q C 1.778 177.982 176.000 0.341 0.000 0.956 85 Q CA 0.855 56.785 55.803 0.213 0.000 0.917 85 Q CB -0.039 28.822 28.738 0.204 0.000 0.997 85 Q HN 0.743 nan 8.270 nan 0.000 0.497 86 W N 0.234 121.542 121.300 0.014 0.000 3.047 86 W HA 0.201 4.861 4.660 -0.000 0.000 0.250 86 W C 0.718 177.247 176.519 0.016 0.000 1.314 86 W CA 0.186 57.538 57.345 0.011 0.000 1.540 86 W CB 0.191 29.655 29.460 0.007 0.000 1.127 86 W HN -0.105 nan 8.180 nan 0.000 0.679 87 G N 0.596 109.533 108.800 0.228 0.000 2.782 87 G HA2 0.596 4.556 3.960 -0.001 0.000 0.280 87 G HA3 0.596 4.556 3.960 -0.001 0.000 0.280 87 G C -0.928 174.046 174.900 0.124 0.000 1.526 87 G CA -0.620 44.570 45.100 0.150 0.000 1.083 87 G HN -0.223 nan 8.290 nan 0.000 0.552 88 M N 1.895 121.556 119.600 0.103 0.000 2.518 88 M HA 0.539 5.019 4.480 -0.001 0.000 0.300 88 M C -1.095 175.259 176.300 0.091 0.000 1.175 88 M CA -1.013 54.343 55.300 0.093 0.000 0.890 88 M CB 2.786 35.426 32.600 0.066 0.000 1.710 88 M HN 0.161 nan 8.290 nan 0.000 0.453 89 V N 1.400 121.381 119.914 0.112 0.000 2.638 89 V HA 0.615 4.734 4.120 -0.001 0.000 0.306 89 V C 0.487 176.653 176.094 0.120 0.000 1.052 89 V CA -0.346 62.028 62.300 0.122 0.000 0.885 89 V CB 1.615 33.539 31.823 0.169 0.000 0.999 89 V HN 1.121 nan 8.190 nan 0.000 0.424 90 A N 3.556 126.420 122.820 0.073 0.000 2.832 90 A HA 0.024 4.344 4.320 -0.001 0.000 0.280 90 A C 1.733 179.209 177.584 -0.180 0.000 1.464 90 A CA 1.445 53.500 52.037 0.029 0.000 0.804 90 A CB -1.586 17.503 19.000 0.149 0.000 1.020 90 A HN 2.788 nan 8.150 nan 0.000 0.563 91 G N -2.392 106.306 108.800 -0.169 0.000 2.148 91 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 91 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 91 G C -0.106 174.565 174.900 -0.382 0.000 0.981 91 G CA 0.740 45.678 45.100 -0.270 0.000 0.670 91 G HN 1.682 nan 8.290 nan 0.000 0.528 92 H N 0.134 119.225 119.070 0.035 0.000 2.495 92 H HA 0.401 4.957 4.556 -0.001 0.000 0.348 92 H C -2.536 172.820 175.328 0.046 0.000 1.113 92 H CA -2.132 53.937 56.048 0.035 0.000 1.195 92 H CB 1.792 31.570 29.762 0.026 0.000 1.521 92 H HN 0.039 nan 8.280 nan 0.000 0.509 93 P HA 0.022 nan 4.420 nan 0.000 0.265 93 P C 1.000 178.369 177.300 0.114 0.000 1.193 93 P CA 0.175 63.347 63.100 0.119 0.000 0.765 93 P CB 0.725 32.480 31.700 0.093 0.000 0.823 94 M N 2.949 122.612 119.600 0.106 0.000 2.144 94 M HA -0.199 4.280 4.480 -0.001 0.000 0.260 94 M C 1.935 178.278 176.300 0.072 0.000 1.067 94 M CA 1.928 57.287 55.300 0.098 0.000 1.095 94 M CB -0.628 32.033 32.600 0.103 0.000 1.365 94 M HN 0.395 nan 8.290 nan 0.000 0.406 95 I N 0.499 121.105 120.570 0.060 0.000 2.226 95 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 95 I C 2.146 178.284 176.117 0.035 0.000 1.100 95 I CA 1.733 63.058 61.300 0.041 0.000 1.374 95 I CB -0.079 37.938 38.000 0.029 0.000 1.057 95 I HN 0.302 nan 8.210 nan 0.000 0.413 96 E N -0.217 120.008 120.200 0.040 0.000 2.051 96 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 96 E C 2.078 178.680 176.600 0.003 0.000 0.991 96 E CA 1.978 58.393 56.400 0.025 0.000 0.799 96 E CB -0.294 29.431 29.700 0.041 0.000 0.748 96 E HN 0.534 nan 8.360 nan 0.000 0.449 97 T N 0.574 115.133 114.554 0.008 0.000 2.777 97 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 97 T C 2.070 176.768 174.700 -0.003 0.000 1.040 97 T CA 1.530 63.617 62.100 -0.021 0.000 1.141 97 T CB -0.341 68.524 68.868 -0.004 0.000 0.868 97 T HN 0.132 nan 8.240 nan 0.000 0.444 98 T N 1.473 116.041 114.554 0.023 0.000 2.821 98 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 98 T C 1.978 176.694 174.700 0.027 0.000 1.046 98 T CA 1.135 63.254 62.100 0.031 0.000 1.139 98 T CB -0.136 68.755 68.868 0.040 0.000 0.871 98 T HN 0.359 nan 8.240 nan 0.000 0.454 99 K N 0.869 121.281 120.400 0.020 0.000 2.009 99 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 99 K C 2.281 178.891 176.600 0.017 0.000 1.049 99 K CA 1.495 57.792 56.287 0.016 0.000 0.929 99 K CB -0.005 32.501 32.500 0.011 0.000 0.714 99 K HN 0.073 nan 8.250 nan 0.000 0.440 100 K N 0.031 120.435 120.400 0.008 0.000 2.009 100 K HA -0.116 4.203 4.320 -0.001 0.000 0.210 100 K C 2.000 178.626 176.600 0.044 0.000 1.049 100 K CA 1.626 57.918 56.287 0.009 0.000 0.929 100 K CB -0.341 32.147 32.500 -0.020 0.000 0.714 100 K HN 0.277 nan 8.250 nan 0.000 0.440 101 A N 0.843 123.689 122.820 0.043 0.000 1.908 101 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 101 A C 2.330 180.031 177.584 0.195 0.000 1.181 101 A CA 2.067 54.174 52.037 0.117 0.000 0.627 101 A CB -0.989 18.038 19.000 0.045 0.000 0.818 101 A HN 0.354 nan 8.150 nan 0.000 0.445 102 A N -0.254 122.625 122.820 0.099 0.000 1.972 102 A HA 0.172 4.492 4.320 -0.001 0.000 0.219 102 A C 2.425 180.025 177.584 0.026 0.000 1.169 102 A CA 1.916 53.989 52.037 0.059 0.000 0.635 102 A CB -0.881 18.138 19.000 0.032 0.000 0.810 102 A HN 1.100 nan 8.150 nan 0.000 0.446 103 A N -0.731 122.108 122.820 0.031 0.000 2.019 103 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 103 A C 1.937 179.511 177.584 -0.018 0.000 1.164 103 A CA 1.592 53.632 52.037 0.006 0.000 0.644 103 A CB -0.190 18.817 19.000 0.011 0.000 0.805 103 A HN 0.489 nan 8.150 nan 0.000 0.449 104 K N -0.910 119.487 120.400 -0.005 0.000 2.374 104 K HA 0.365 4.685 4.320 -0.001 0.000 0.202 104 K C 0.356 176.740 176.600 -0.360 0.000 1.040 104 K CA 0.304 56.540 56.287 -0.086 0.000 1.085 104 K CB 0.623 33.152 32.500 0.049 0.000 0.873 104 K HN 0.371 nan 8.250 nan 0.000 0.539 105 A N 1.659 124.268 122.820 -0.352 0.000 2.462 105 A HA 0.082 4.402 4.320 -0.001 0.000 0.243 105 A C 0.825 178.125 177.584 -0.474 0.000 1.076 105 A CA 0.004 51.688 52.037 -0.588 0.000 0.773 105 A CB 0.430 19.306 19.000 -0.205 0.000 1.010 105 A HN 0.155 nan 8.150 nan 0.000 0.493 106 K N 0.953 120.968 120.400 -0.642 0.000 2.217 106 K HA 0.103 4.423 4.320 -0.001 0.000 0.202 106 K C 0.882 177.271 176.600 -0.352 0.000 1.051 106 K CA 1.137 57.064 56.287 -0.599 0.000 0.952 106 K CB 0.060 31.892 32.500 -1.113 0.000 0.736 106 K HN 0.873 nan 8.250 nan 0.000 0.453 107 G N 0.194 108.865 108.800 -0.215 0.000 2.601 107 G HA2 0.509 4.469 3.960 -0.001 0.000 0.291 107 G HA3 0.509 4.469 3.960 -0.001 0.000 0.291 107 G C -1.728 173.219 174.900 0.079 0.000 1.456 107 G CA -0.873 44.251 45.100 0.039 0.000 0.804 107 G HN -0.002 nan 8.290 nan 0.000 0.499 108 I N 0.898 121.505 120.570 0.061 0.000 2.447 108 I HA 0.420 4.590 4.170 -0.001 0.000 0.287 108 I C -0.579 175.556 176.117 0.030 0.000 1.023 108 I CA -0.620 60.707 61.300 0.045 0.000 1.083 108 I CB 2.064 40.074 38.000 0.016 0.000 1.245 108 I HN 0.209 nan 8.210 nan 0.000 0.434 109 I N 5.315 125.898 120.570 0.022 0.000 2.339 109 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 109 I C -0.471 175.621 176.117 -0.042 0.000 0.994 109 I CA -0.412 60.892 61.300 0.007 0.000 1.191 109 I CB 1.467 39.484 38.000 0.028 0.000 1.343 109 I HN 0.560 nan 8.210 nan 0.000 0.458 110 C N 7.295 126.559 119.300 -0.059 0.000 2.246 110 C HA 0.390 4.850 4.460 -0.001 0.000 0.329 110 C C 0.527 175.450 174.990 -0.111 0.000 1.221 110 C CA -0.694 58.258 59.018 -0.111 0.000 1.697 110 C CB -0.420 27.236 27.740 -0.140 0.000 2.312 110 C HN 0.595 nan 8.230 nan 0.000 0.509 111 I N 4.780 125.244 120.570 -0.176 0.000 2.322 111 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 111 I C 0.613 176.658 176.117 -0.120 0.000 1.060 111 I CA 1.394 62.571 61.300 -0.206 0.000 1.309 111 I CB -0.067 37.583 38.000 -0.584 0.000 1.415 111 I HN 0.951 nan 8.210 nan 0.000 0.492 112 G N 3.953 112.722 108.800 -0.051 0.000 2.663 112 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.686 112 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.686 112 G C 0.213 175.118 174.900 0.009 0.000 1.246 112 G CA -0.256 44.855 45.100 0.019 0.000 0.795 112 G HN 0.594 nan 8.290 nan 0.000 0.627 113 T N 0.197 114.824 114.554 0.121 0.000 2.778 113 T HA -0.223 4.127 4.350 -0.001 0.000 0.269 113 T C 2.581 177.406 174.700 0.208 0.000 1.050 113 T CA 2.379 64.616 62.100 0.227 0.000 1.137 113 T CB -0.385 68.748 68.868 0.442 0.000 0.860 113 T HN 0.736 nan 8.240 nan 0.000 0.468 114 C N 1.837 121.251 119.300 0.190 0.000 2.442 114 C HA -0.103 4.357 4.460 -0.001 0.000 0.279 114 C C 3.261 178.287 174.990 0.060 0.000 1.237 114 C CA 1.306 60.414 59.018 0.149 0.000 1.722 114 C CB -1.303 26.520 27.740 0.138 0.000 2.056 114 C HN 0.748 nan 8.230 nan 0.000 0.469 115 S N 1.707 117.408 115.700 0.001 0.000 2.383 115 S HA -0.028 4.441 4.470 -0.001 0.000 0.227 115 S C 1.962 176.490 174.600 -0.120 0.000 1.026 115 S CA 1.271 59.444 58.200 -0.044 0.000 0.981 115 S CB -0.613 62.548 63.200 -0.066 0.000 0.818 115 S HN 0.630 nan 8.310 nan 0.000 0.472 116 A N 0.871 123.537 122.820 -0.257 0.000 1.855 116 A HA 0.080 4.399 4.320 -0.001 0.000 0.215 116 A C 1.705 178.973 177.584 -0.527 0.000 1.191 116 A CA 1.368 53.053 52.037 -0.587 0.000 0.613 116 A CB -0.671 17.668 19.000 -1.103 0.000 0.829 116 A HN 0.664 nan 8.150 nan 0.000 0.442 117 Y N -2.982 117.361 120.300 0.072 0.000 2.499 117 Y HA 0.441 4.991 4.550 -0.001 0.000 0.253 117 Y C 1.711 177.666 175.900 0.092 0.000 1.105 117 Y CA -0.172 57.976 58.100 0.081 0.000 1.240 117 Y CB 0.525 39.047 38.460 0.103 0.000 1.289 117 Y HN 0.473 nan 8.280 nan 0.000 0.534 118 G N -0.617 108.300 108.800 0.194 0.000 2.491 118 G HA2 0.077 4.037 3.960 -0.001 0.000 0.203 118 G HA3 0.077 4.037 3.960 -0.001 0.000 0.203 118 G C 0.941 175.939 174.900 0.163 0.000 1.052 118 G CA 0.044 45.234 45.100 0.150 0.000 0.675 118 G HN 1.057 nan 8.290 nan 0.000 0.504 119 G N -1.092 107.870 108.800 0.269 0.000 2.598 119 G HA2 0.017 3.977 3.960 -0.001 0.000 0.244 119 G HA3 0.017 3.977 3.960 -0.001 0.000 0.244 119 G C 1.288 176.260 174.900 0.120 0.000 1.302 119 G CA 1.745 47.056 45.100 0.351 0.000 0.903 119 G HN 1.712 nan 8.290 nan 0.000 0.575 120 V N 1.598 121.445 119.914 -0.112 0.000 2.324 120 V HA -0.220 3.900 4.120 -0.001 0.000 0.250 120 V C 3.012 178.820 176.094 -0.476 0.000 1.060 120 V CA 3.427 65.216 62.300 -0.852 0.000 1.042 120 V CB -0.523 30.779 31.823 -0.868 0.000 0.650 120 V HN 0.896 nan 8.190 nan 0.000 0.450 121 Q N 0.150 119.829 119.800 -0.202 0.000 2.369 121 Q HA -0.236 4.103 4.340 -0.001 0.000 0.206 121 Q C 2.059 178.018 176.000 -0.069 0.000 0.963 121 Q CA 1.815 57.552 55.803 -0.110 0.000 0.894 121 Q CB -0.512 28.209 28.738 -0.029 0.000 0.965 121 Q HN 0.702 nan 8.270 nan 0.000 0.475 122 K N 0.999 121.371 120.400 -0.048 0.000 2.365 122 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 122 K C 0.449 177.038 176.600 -0.018 0.000 1.042 122 K CA 0.471 56.755 56.287 -0.006 0.000 0.987 122 K CB 0.098 32.628 32.500 0.050 0.000 0.779 122 K HN 0.207 nan 8.250 nan 0.000 0.484 123 A N 2.162 124.938 122.820 -0.073 0.000 2.520 123 A HA 0.019 4.339 4.320 -0.001 0.000 0.235 123 A C -0.556 177.003 177.584 -0.042 0.000 1.065 123 A CA 0.106 52.111 52.037 -0.053 0.000 0.764 123 A CB 0.076 18.994 19.000 -0.137 0.000 1.002 123 A HN 0.346 nan 8.150 nan 0.000 0.502 124 K N 1.993 122.382 120.400 -0.017 0.000 2.485 124 K HA 0.141 4.461 4.320 -0.001 0.000 0.277 124 K C -1.592 174.996 176.600 -0.020 0.000 0.990 124 K CA -0.462 55.816 56.287 -0.015 0.000 0.994 124 K CB 0.343 32.838 32.500 -0.009 0.000 0.906 124 K HN 0.565 nan 8.250 nan 0.000 0.488 125 P HA 0.025 nan 4.420 nan 0.000 0.254 125 P C -0.863 176.431 177.300 -0.010 0.000 1.494 125 P CA -0.084 63.012 63.100 -0.008 0.000 0.961 125 P CB 0.055 31.754 31.700 -0.001 0.000 1.493 126 N N 1.575 120.266 118.700 -0.015 0.000 2.671 126 N HA -0.117 4.622 4.740 -0.001 0.000 0.261 126 N C -1.293 174.208 175.510 -0.015 0.000 1.053 126 N CA 0.514 53.554 53.050 -0.017 0.000 0.732 126 N CB -0.783 37.691 38.487 -0.021 0.000 0.887 126 N HN 0.194 nan 8.380 nan 0.000 0.546 127 P HA -0.109 nan 4.420 nan 0.000 0.220 127 P C 1.033 178.319 177.300 -0.024 0.000 1.148 127 P CA 1.493 64.631 63.100 0.063 0.000 0.803 127 P CB -0.155 31.652 31.700 0.177 0.000 0.782 128 S N -1.650 114.052 115.700 0.003 0.000 2.593 128 S HA 0.029 4.498 4.470 -0.001 0.000 0.217 128 S C 0.839 175.305 174.600 -0.223 0.000 0.966 128 S CA -0.268 57.856 58.200 -0.127 0.000 0.914 128 S CB -0.940 62.357 63.200 0.162 0.000 0.776 128 S HN 0.124 nan 8.310 nan 0.000 0.523 129 Q N 0.496 120.198 119.800 -0.162 0.000 2.439 129 Q HA -0.182 4.158 4.340 -0.001 0.000 0.325 129 Q C 0.152 176.107 176.000 -0.075 0.000 1.372 129 Q CA 0.365 56.094 55.803 -0.123 0.000 0.909 129 Q CB -2.256 26.382 28.738 -0.167 0.000 1.167 129 Q HN 0.822 nan 8.270 nan 0.000 0.418 130 A N 1.080 123.879 122.820 -0.036 0.000 2.425 130 A HA 0.496 4.816 4.320 -0.001 0.000 0.249 130 A C 0.239 177.829 177.584 0.011 0.000 1.084 130 A CA 0.279 52.315 52.037 -0.002 0.000 0.781 130 A CB 0.640 19.649 19.000 0.016 0.000 1.019 130 A HN 0.301 nan 8.150 nan 0.000 0.490 131 K N 0.887 121.300 120.400 0.022 0.000 2.443 131 K HA 0.559 4.878 4.320 -0.001 0.000 0.251 131 K C 0.361 176.989 176.600 0.047 0.000 0.972 131 K CA -0.497 55.810 56.287 0.034 0.000 0.833 131 K CB 2.183 34.695 32.500 0.020 0.000 1.317 131 K HN 0.840 nan 8.250 nan 0.000 0.441 132 G N 0.049 108.886 108.800 0.062 0.000 2.634 132 G HA2 0.161 4.120 3.960 -0.001 0.000 0.255 132 G HA3 0.161 4.120 3.960 -0.001 0.000 0.255 132 G C 1.007 175.921 174.900 0.024 0.000 1.205 132 G CA -0.598 44.531 45.100 0.048 0.000 0.884 132 G HN 0.307 nan 8.290 nan 0.000 0.549 133 V N 1.055 120.969 119.914 -0.001 0.000 2.261 133 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 133 V C 3.257 179.354 176.094 0.005 0.000 1.047 133 V CA 2.743 65.042 62.300 -0.002 0.000 1.015 133 V CB -0.801 31.011 31.823 -0.018 0.000 0.642 133 V HN 0.900 nan 8.190 nan 0.000 0.446 134 S N 0.003 115.705 115.700 0.003 0.000 2.356 134 S HA -0.305 4.164 4.470 -0.001 0.000 0.223 134 S C 1.973 176.587 174.600 0.024 0.000 1.032 134 S CA 1.808 60.016 58.200 0.014 0.000 1.005 134 S CB -0.613 62.598 63.200 0.019 0.000 0.867 134 S HN 0.722 nan 8.310 nan 0.000 0.449 135 E N 1.880 122.102 120.200 0.037 0.000 2.070 135 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 135 E C 2.130 178.745 176.600 0.024 0.000 1.004 135 E CA 1.398 57.821 56.400 0.039 0.000 0.805 135 E CB -0.561 29.172 29.700 0.055 0.000 0.744 135 E HN 0.694 nan 8.360 nan 0.000 0.451 136 A N 0.294 123.126 122.820 0.020 0.000 1.929 136 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 136 A C 2.062 179.652 177.584 0.010 0.000 1.176 136 A CA 1.006 53.050 52.037 0.013 0.000 0.628 136 A CB -0.120 18.888 19.000 0.013 0.000 0.816 136 A HN 0.329 nan 8.150 nan 0.000 0.444 137 L N -2.371 118.858 121.223 0.011 0.000 2.642 137 L HA 0.282 4.622 4.340 -0.001 0.000 0.233 137 L C 1.503 178.377 176.870 0.007 0.000 1.077 137 L CA 0.507 55.352 54.840 0.008 0.000 0.879 137 L CB 0.030 42.095 42.059 0.009 0.000 1.151 137 L HN 0.526 nan 8.230 nan 0.000 0.495 138 G N 2.009 110.814 108.800 0.008 0.000 2.198 138 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 138 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 138 G C 0.090 174.992 174.900 0.004 0.000 1.042 138 G CA 0.361 45.465 45.100 0.007 0.000 0.791 138 G HN 0.264 nan 8.290 nan 0.000 0.502 139 V N -3.771 116.145 119.914 0.004 0.000 2.769 139 V HA 0.803 4.922 4.120 -0.001 0.000 0.312 139 V C 0.387 176.481 176.094 0.000 0.000 1.058 139 V CA -1.830 60.470 62.300 0.000 0.000 0.952 139 V CB 1.800 33.623 31.823 -0.001 0.000 1.019 139 V HN 0.228 nan 8.190 nan 0.000 0.445 140 K N 2.606 123.005 120.400 -0.002 0.000 2.276 140 K HA 0.532 4.851 4.320 -0.001 0.000 0.283 140 K C 0.065 176.664 176.600 -0.003 0.000 1.044 140 K CA -0.002 56.285 56.287 0.000 0.000 0.944 140 K CB 1.335 33.836 32.500 0.001 0.000 1.012 140 K HN 1.069 nan 8.250 nan 0.000 0.472 141 T N -0.343 114.207 114.554 -0.007 0.000 2.893 141 T HA 0.506 4.856 4.350 -0.001 0.000 0.291 141 T C 0.044 174.734 174.700 -0.017 0.000 1.028 141 T CA -0.895 61.195 62.100 -0.017 0.000 0.995 141 T CB 0.903 69.747 68.868 -0.040 0.000 1.051 141 T HN 0.338 nan 8.240 nan 0.000 0.470 142 I N 3.329 123.893 120.570 -0.010 0.000 2.301 142 I HA 0.256 4.425 4.170 -0.001 0.000 0.292 142 I C -0.109 175.990 176.117 -0.028 0.000 1.046 142 I CA -0.745 60.553 61.300 -0.004 0.000 1.282 142 I CB 0.401 38.413 38.000 0.020 0.000 1.409 142 I HN 0.534 nan 8.210 nan 0.000 0.484 143 N N 7.914 126.578 118.700 -0.061 0.000 2.419 143 N HA 0.338 5.077 4.740 -0.001 0.000 0.264 143 N C -0.446 174.992 175.510 -0.120 0.000 1.031 143 N CA -0.310 52.654 53.050 -0.143 0.000 0.951 143 N CB 1.818 40.164 38.487 -0.235 0.000 1.101 143 N HN 0.381 nan 8.380 nan 0.000 0.488 144 I N 4.116 124.643 120.570 -0.072 0.000 2.620 144 I HA 0.278 4.447 4.170 -0.001 0.000 0.280 144 I C -2.212 173.910 176.117 0.008 0.000 1.143 144 I CA -1.959 59.367 61.300 0.043 0.000 1.163 144 I CB 0.104 38.221 38.000 0.196 0.000 1.461 144 I HN 0.149 nan 8.210 nan 0.000 0.530 145 P HA 0.652 nan 4.420 nan 0.000 0.306 145 P C 0.044 177.436 177.300 0.153 0.000 1.309 145 P CA -0.176 62.923 63.100 -0.002 0.000 0.759 145 P CB 1.756 33.486 31.700 0.050 0.000 1.314 146 G N -2.330 106.555 108.800 0.141 0.000 2.525 146 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.685 146 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.685 146 G C -1.286 173.679 174.900 0.108 0.000 1.285 146 G CA -0.481 44.692 45.100 0.122 0.000 0.849 146 G HN 0.698 nan 8.290 nan 0.000 0.653 147 C N 4.068 123.403 119.300 0.058 0.000 3.273 147 C HA 0.678 5.137 4.460 -0.001 0.000 0.227 147 C C -1.159 173.874 174.990 0.072 0.000 1.409 147 C CA -0.925 58.175 59.018 0.135 0.000 1.516 147 C CB -1.080 26.817 27.740 0.262 0.000 1.853 147 C HN 0.810 nan 8.230 nan 0.000 0.472 148 P HA 0.534 nan 4.420 nan 0.000 0.280 148 P C -2.837 174.545 177.300 0.135 0.000 1.272 148 P CA -1.410 61.745 63.100 0.091 0.000 0.819 148 P CB 0.569 32.315 31.700 0.078 0.000 1.122 149 P HA 0.021 nan 4.420 nan 0.000 0.272 149 P C -0.073 177.379 177.300 0.253 0.000 1.240 149 P CA -0.234 63.001 63.100 0.224 0.000 0.791 149 P CB 0.454 32.270 31.700 0.194 0.000 0.978 150 N N 1.717 120.545 118.700 0.213 0.000 2.492 150 N HA 0.027 4.766 4.740 -0.001 0.000 0.262 150 N C -1.247 174.281 175.510 0.030 0.000 1.202 150 N CA -1.474 51.626 53.050 0.083 0.000 0.926 150 N CB 0.448 38.777 38.487 -0.264 0.000 1.078 150 N HN 0.244 nan 8.380 nan 0.000 0.454 151 P HA -0.103 nan 4.420 nan 0.000 0.222 151 P C 1.541 178.826 177.300 -0.026 0.000 1.147 151 P CA 1.001 64.152 63.100 0.085 0.000 0.790 151 P CB 0.357 32.105 31.700 0.081 0.000 0.780 152 I N 0.057 120.540 120.570 -0.145 0.000 2.226 152 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 152 I C 2.074 177.879 176.117 -0.520 0.000 1.100 152 I CA 1.408 62.562 61.300 -0.243 0.000 1.374 152 I CB -0.681 37.180 38.000 -0.231 0.000 1.057 152 I HN -0.049 nan 8.210 nan 0.000 0.413 153 N N 0.746 119.046 118.700 -0.667 0.000 2.135 153 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 153 N C 1.697 176.859 175.510 -0.580 0.000 1.027 153 N CA 1.209 53.537 53.050 -1.204 0.000 0.849 153 N CB -0.652 37.419 38.487 -0.692 0.000 1.002 153 N HN 0.275 nan 8.380 nan 0.000 0.425 154 F N 1.827 121.595 119.950 -0.303 0.000 2.084 154 F HA -0.069 4.457 4.527 -0.001 0.000 0.296 154 F C 2.047 177.778 175.800 -0.114 0.000 1.111 154 F CA 0.963 58.877 58.000 -0.144 0.000 1.224 154 F CB -0.524 38.440 39.000 -0.060 0.000 0.991 154 F HN -0.208 nan 8.300 nan 0.000 0.471 155 V N 0.733 120.488 119.914 -0.265 0.000 2.427 155 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 155 V C 2.786 178.741 176.094 -0.231 0.000 1.051 155 V CA 1.814 63.924 62.300 -0.316 0.000 1.048 155 V CB -1.708 30.062 31.823 -0.088 0.000 0.666 155 V HN 0.575 nan 8.190 nan 0.000 0.456 156 G N -0.144 108.554 108.800 -0.170 0.000 2.440 156 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 156 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 156 G C 1.757 176.734 174.900 0.128 0.000 1.154 156 G CA 1.154 46.280 45.100 0.044 0.000 0.767 156 G HN 0.613 nan 8.290 nan 0.000 0.552 157 A N -0.091 122.750 122.820 0.035 0.000 1.930 157 A HA 0.142 4.462 4.320 -0.001 0.000 0.217 157 A C 2.615 180.152 177.584 -0.079 0.000 1.175 157 A CA 1.732 53.806 52.037 0.062 0.000 0.627 157 A CB -0.543 18.490 19.000 0.056 0.000 0.815 157 A HN 0.254 nan 8.150 nan 0.000 0.443 158 V N -0.347 119.393 119.914 -0.289 0.000 2.261 158 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 158 V C 2.591 178.558 176.094 -0.213 0.000 1.047 158 V CA 2.039 64.133 62.300 -0.343 0.000 1.015 158 V CB -0.868 30.629 31.823 -0.543 0.000 0.642 158 V HN 0.365 nan 8.190 nan 0.000 0.446 159 V N -0.037 119.789 119.914 -0.146 0.000 2.255 159 V HA -0.334 3.786 4.120 -0.001 0.000 0.247 159 V C 2.502 178.569 176.094 -0.044 0.000 1.051 159 V CA 2.540 64.789 62.300 -0.085 0.000 1.018 159 V CB -0.991 30.806 31.823 -0.044 0.000 0.641 159 V HN 0.682 nan 8.190 nan 0.000 0.445 160 H N -0.114 118.915 119.070 -0.068 0.000 2.352 160 H HA -0.135 4.420 4.556 -0.001 0.000 0.299 160 H C 2.234 177.524 175.328 -0.064 0.000 1.097 160 H CA 2.201 58.223 56.048 -0.044 0.000 1.311 160 H CB -0.021 29.738 29.762 -0.005 0.000 1.377 160 H HN 0.280 nan 8.280 nan 0.000 0.504 161 V N 1.083 121.049 119.914 0.086 0.000 2.515 161 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 161 V C 2.922 178.928 176.094 -0.147 0.000 1.058 161 V CA 1.122 63.424 62.300 0.003 0.000 1.064 161 V CB -0.396 31.392 31.823 -0.058 0.000 0.675 161 V HN 0.318 nan 8.190 nan 0.000 0.461 162 L N 0.154 121.239 121.223 -0.229 0.000 2.179 162 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 162 L C 2.556 179.357 176.870 -0.114 0.000 1.096 162 L CA 1.959 56.654 54.840 -0.242 0.000 0.779 162 L CB -0.471 41.441 42.059 -0.245 0.000 0.922 162 L HN 0.598 nan 8.230 nan 0.000 0.443 163 T N -4.922 109.558 114.554 -0.123 0.000 3.018 163 T HA 0.057 4.407 4.350 -0.001 0.000 0.246 163 T C 1.757 176.368 174.700 -0.147 0.000 1.026 163 T CA 0.001 62.035 62.100 -0.111 0.000 1.081 163 T CB 0.342 69.147 68.868 -0.105 0.000 0.970 163 T HN 0.056 nan 8.240 nan 0.000 0.475 164 K N 0.292 120.536 120.400 -0.260 0.000 2.387 164 K HA 0.565 4.885 4.320 -0.001 0.000 0.197 164 K C 0.910 177.376 176.600 -0.224 0.000 1.127 164 K CA 0.410 56.492 56.287 -0.342 0.000 0.950 164 K CB 1.166 33.250 32.500 -0.693 0.000 1.017 164 K HN 0.550 nan 8.250 nan 0.000 0.519 165 G N 0.933 109.648 108.800 -0.142 0.000 2.331 165 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.402 165 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.402 165 G C -1.289 173.725 174.900 0.190 0.000 1.275 165 G CA -1.095 44.025 45.100 0.034 0.000 1.003 165 G HN 0.008 nan 8.290 nan 0.000 0.500 166 I N 3.212 123.876 120.570 0.156 0.000 2.517 166 I HA 0.223 4.392 4.170 -0.001 0.000 0.285 166 I C -1.229 174.968 176.117 0.134 0.000 1.106 166 I CA -1.154 60.228 61.300 0.137 0.000 1.402 166 I CB 0.790 38.834 38.000 0.074 0.000 1.399 166 I HN 0.306 nan 8.210 nan 0.000 0.535 167 P HA 0.114 nan 4.420 nan 0.000 0.274 167 P C -0.976 176.260 177.300 -0.106 0.000 1.237 167 P CA -0.451 62.497 63.100 -0.253 0.000 0.793 167 P CB 0.536 31.878 31.700 -0.597 0.000 0.977 168 D N 0.666 121.003 120.400 -0.104 0.000 2.450 168 D HA 0.185 4.825 4.640 -0.001 0.000 0.247 168 D C 0.036 176.300 176.300 -0.060 0.000 1.162 168 D CA 0.620 54.582 54.000 -0.063 0.000 0.879 168 D CB -0.099 40.665 40.800 -0.061 0.000 1.163 168 D HN 0.195 nan 8.370 nan 0.000 0.472 169 L N 2.176 123.379 121.223 -0.034 0.000 2.342 169 L HA 0.375 4.715 4.340 -0.001 0.000 0.271 169 L C 0.438 177.291 176.870 -0.029 0.000 1.008 169 L CA -1.252 53.575 54.840 -0.022 0.000 0.818 169 L CB 1.522 43.575 42.059 -0.011 0.000 1.296 169 L HN 0.325 nan 8.230 nan 0.000 0.427 170 D N -0.177 120.202 120.400 -0.035 0.000 2.447 170 D HA 0.017 4.656 4.640 -0.001 0.000 0.265 170 D C 0.823 177.093 176.300 -0.050 0.000 1.250 170 D CA -0.496 53.466 54.000 -0.063 0.000 1.046 170 D CB 0.594 41.325 40.800 -0.116 0.000 1.095 170 D HN 0.554 nan 8.370 nan 0.000 0.555 171 E N -0.831 119.330 120.200 -0.065 0.000 2.187 171 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 171 E C 0.647 177.236 176.600 -0.018 0.000 1.004 171 E CA 1.563 57.938 56.400 -0.043 0.000 0.813 171 E CB -0.311 29.355 29.700 -0.056 0.000 0.736 171 E HN 0.533 nan 8.360 nan 0.000 0.468 172 N N -1.448 117.240 118.700 -0.020 0.000 2.295 172 N HA 0.191 4.930 4.740 -0.001 0.000 0.221 172 N C 0.212 175.787 175.510 0.109 0.000 1.129 172 N CA 0.370 53.449 53.050 0.048 0.000 0.836 172 N CB 0.978 39.459 38.487 -0.011 0.000 1.040 172 N HN 0.237 nan 8.380 nan 0.000 0.494 173 G N 1.158 109.981 108.800 0.039 0.000 2.168 173 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.257 173 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.257 173 G C -0.050 174.846 174.900 -0.007 0.000 0.997 173 G CA 0.010 45.122 45.100 0.019 0.000 0.708 173 G HN 0.338 nan 8.290 nan 0.000 0.520 174 R N 0.416 120.902 120.500 -0.023 0.000 2.297 174 R HA 0.436 4.776 4.340 -0.001 0.000 0.308 174 R C -2.629 173.718 176.300 0.079 0.000 1.029 174 R CA -2.069 53.996 56.100 -0.058 0.000 0.929 174 R CB 0.920 31.064 30.300 -0.260 0.000 1.046 174 R HN 0.038 nan 8.270 nan 0.000 0.461 175 P HA -0.069 nan 4.420 nan 0.000 0.260 175 P C -0.191 177.182 177.300 0.121 0.000 1.185 175 P CA 0.400 63.578 63.100 0.130 0.000 0.763 175 P CB 0.498 32.332 31.700 0.224 0.000 0.776 176 K N 2.549 122.934 120.400 -0.025 0.000 2.209 176 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 176 K C 1.700 178.206 176.600 -0.157 0.000 1.048 176 K CA 1.069 57.326 56.287 -0.051 0.000 0.940 176 K CB -0.349 32.108 32.500 -0.071 0.000 0.729 176 K HN 0.413 nan 8.250 nan 0.000 0.451 177 L N -0.412 120.596 121.223 -0.359 0.000 2.079 177 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 177 L C 1.595 178.047 176.870 -0.698 0.000 1.081 177 L CA 1.404 55.856 54.840 -0.645 0.000 0.752 177 L CB -0.155 41.283 42.059 -1.036 0.000 0.896 177 L HN 0.149 nan 8.230 nan 0.000 0.433 178 F N -3.575 116.297 119.950 -0.130 0.000 2.680 178 F HA 0.087 4.614 4.527 -0.001 0.000 0.290 178 F C 1.188 176.704 175.800 -0.472 0.000 1.114 178 F CA -0.156 57.630 58.000 -0.356 0.000 1.333 178 F CB -0.137 38.544 39.000 -0.531 0.000 1.091 178 F HN -0.132 nan 8.300 nan 0.000 0.606 179 Y N -0.547 119.842 120.300 0.148 0.000 2.584 179 Y HA 0.403 4.953 4.550 -0.001 0.000 0.254 179 Y C 2.015 178.000 175.900 0.142 0.000 1.177 179 Y CA -0.320 57.872 58.100 0.154 0.000 1.216 179 Y CB -0.028 38.518 38.460 0.145 0.000 1.172 179 Y HN 0.027 nan 8.280 nan 0.000 0.529 180 G N -0.108 108.790 108.800 0.164 0.000 2.572 180 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.216 180 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.216 180 G C 0.369 175.416 174.900 0.245 0.000 1.133 180 G CA 0.188 45.363 45.100 0.125 0.000 0.791 180 G HN 0.287 nan 8.290 nan 0.000 0.538 181 E N -0.400 119.947 120.200 0.245 0.000 2.256 181 E HA 0.471 4.821 4.350 -0.001 0.000 0.267 181 E C -0.831 175.795 176.600 0.044 0.000 0.892 181 E CA -0.836 55.655 56.400 0.152 0.000 0.775 181 E CB 2.294 32.005 29.700 0.019 0.000 1.207 181 E HN -0.027 nan 8.360 nan 0.000 0.420 182 L N 2.281 123.393 121.223 -0.185 0.000 2.416 182 L HA 0.015 4.355 4.340 -0.001 0.000 0.272 182 L C 1.637 178.417 176.870 -0.151 0.000 1.161 182 L CA -0.280 54.350 54.840 -0.350 0.000 0.845 182 L CB 0.514 42.357 42.059 -0.360 0.000 1.119 182 L HN 0.540 nan 8.230 nan 0.000 0.464 183 V N 1.672 121.522 119.914 -0.107 0.000 2.277 183 V HA -0.379 3.741 4.120 -0.001 0.000 0.253 183 V C 2.302 178.389 176.094 -0.012 0.000 1.067 183 V CA 2.488 64.755 62.300 -0.055 0.000 1.047 183 V CB -0.878 30.986 31.823 0.068 0.000 0.649 183 V HN 0.956 nan 8.190 nan 0.000 0.447 184 H N 0.553 119.570 119.070 -0.088 0.000 2.319 184 H HA -0.188 4.368 4.556 -0.001 0.000 0.297 184 H C 2.006 177.262 175.328 -0.120 0.000 1.097 184 H CA 2.184 58.170 56.048 -0.103 0.000 1.285 184 H CB -0.372 29.268 29.762 -0.202 0.000 1.368 184 H HN 0.424 nan 8.280 nan 0.000 0.495 185 D N -0.351 119.949 120.400 -0.166 0.000 2.265 185 D HA -0.111 4.529 4.640 -0.001 0.000 0.208 185 D C 0.749 176.940 176.300 -0.181 0.000 0.977 185 D CA 0.882 54.762 54.000 -0.199 0.000 0.871 185 D CB -0.121 40.613 40.800 -0.110 0.000 0.925 185 D HN 0.493 nan 8.370 nan 0.000 0.485 186 N N -0.387 118.212 118.700 -0.168 0.000 2.204 186 N HA 0.014 4.753 4.740 -0.001 0.000 0.219 186 N C -0.365 175.063 175.510 -0.136 0.000 1.151 186 N CA -0.160 52.794 53.050 -0.161 0.000 0.867 186 N CB 0.573 38.945 38.487 -0.191 0.000 1.043 186 N HN 0.062 nan 8.380 nan 0.000 0.516 187 C N 2.565 121.817 119.300 -0.079 0.000 2.576 187 C HA 0.258 4.718 4.460 -0.001 0.000 0.401 187 C C -0.897 174.162 174.990 0.114 0.000 1.314 187 C CA -1.344 57.747 59.018 0.122 0.000 1.855 187 C CB 0.477 28.362 27.740 0.242 0.000 2.537 187 C HN 0.241 nan 8.230 nan 0.000 0.578 188 P HA -0.042 nan 4.420 nan 0.000 0.228 188 P C 1.030 178.430 177.300 0.166 0.000 1.151 188 P CA 1.169 64.361 63.100 0.153 0.000 0.770 188 P CB -0.091 31.726 31.700 0.195 0.000 0.786 189 R N -1.218 119.415 120.500 0.221 0.000 2.310 189 R HA 0.113 4.453 4.340 -0.001 0.000 0.202 189 R C 1.780 178.210 176.300 0.215 0.000 0.933 189 R CA -0.114 56.153 56.100 0.278 0.000 1.054 189 R CB -0.721 29.745 30.300 0.277 0.000 0.985 189 R HN 0.169 nan 8.270 nan 0.000 0.489 190 L N 2.530 123.807 121.223 0.091 0.000 2.051 190 L HA -0.130 4.210 4.340 -0.001 0.000 0.214 190 L C -1.018 175.883 176.870 0.052 0.000 1.076 190 L CA 2.097 56.943 54.840 0.010 0.000 0.758 190 L CB -0.887 41.071 42.059 -0.169 0.000 0.890 190 L HN 0.015 nan 8.230 nan 0.000 0.433 191 P HA -0.146 nan 4.420 nan 0.000 0.218 191 P C 1.290 178.459 177.300 -0.219 0.000 1.148 191 P CA 1.506 64.518 63.100 -0.146 0.000 0.822 191 P CB -0.251 31.304 31.700 -0.242 0.000 0.784 192 H N -2.054 116.947 119.070 -0.115 0.000 2.357 192 H HA -0.075 4.480 4.556 -0.001 0.000 0.301 192 H C 1.941 177.085 175.328 -0.306 0.000 1.082 192 H CA 1.132 57.006 56.048 -0.289 0.000 1.342 192 H CB -1.025 28.560 29.762 -0.296 0.000 1.389 192 H HN 0.144 nan 8.280 nan 0.000 0.511 193 F N 2.180 122.092 119.950 -0.064 0.000 2.069 193 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 193 F C 2.262 178.017 175.800 -0.074 0.000 1.113 193 F CA 1.694 59.702 58.000 0.013 0.000 1.214 193 F CB -0.076 39.067 39.000 0.239 0.000 0.978 193 F HN 0.067 nan 8.300 nan 0.000 0.474 194 E N -0.058 120.176 120.200 0.057 0.000 2.150 194 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 194 E C 1.992 178.478 176.600 -0.189 0.000 0.985 194 E CA 0.802 57.175 56.400 -0.044 0.000 0.814 194 E CB -0.306 29.437 29.700 0.071 0.000 0.752 194 E HN 0.475 nan 8.360 nan 0.000 0.466 195 A N 0.366 123.042 122.820 -0.239 0.000 2.238 195 A HA 0.077 4.396 4.320 -0.001 0.000 0.208 195 A C 0.817 178.184 177.584 -0.362 0.000 1.177 195 A CA 0.211 52.090 52.037 -0.263 0.000 0.804 195 A CB -0.003 18.840 19.000 -0.261 0.000 0.823 195 A HN 0.051 nan 8.150 nan 0.000 0.482 196 S N -0.350 115.016 115.700 -0.557 0.000 3.641 196 S HA -0.149 4.320 4.470 -0.001 0.000 0.346 196 S C -0.276 173.756 174.600 -0.946 0.000 1.074 196 S CA 1.112 58.838 58.200 -0.789 0.000 1.026 196 S CB -1.467 61.593 63.200 -0.233 0.000 0.908 196 S HN 0.817 nan 8.310 nan 0.000 0.479 197 E N 0.460 120.042 120.200 -1.029 0.000 2.042 197 E HA 0.454 4.803 4.350 -0.001 0.000 0.260 197 E C -0.531 175.684 176.600 -0.641 0.000 0.975 197 E CA -0.160 55.780 56.400 -0.767 0.000 0.799 197 E CB 0.460 29.584 29.700 -0.959 0.000 1.131 197 E HN 0.323 nan 8.360 nan 0.000 0.423 198 F N 0.889 120.933 119.950 0.157 0.000 2.522 198 F HA 0.528 5.055 4.527 -0.001 0.000 0.324 198 F C 0.464 176.409 175.800 0.241 0.000 1.077 198 F CA -1.378 56.736 58.000 0.190 0.000 0.944 198 F CB 1.302 40.380 39.000 0.129 0.000 1.175 198 F HN 0.249 nan 8.300 nan 0.000 0.468 199 A N 3.554 126.576 122.820 0.336 0.000 2.409 199 A HA 0.449 4.769 4.320 -0.001 0.000 0.267 199 A C -1.780 175.816 177.584 0.020 0.000 1.127 199 A CA -1.089 51.010 52.037 0.103 0.000 0.795 199 A CB -0.036 18.957 19.000 -0.011 0.000 1.061 199 A HN 0.571 nan 8.150 nan 0.000 0.502 200 P HA 0.035 nan 4.420 nan 0.000 0.235 200 P C 0.146 177.369 177.300 -0.128 0.000 1.177 200 P CA 1.024 64.097 63.100 -0.045 0.000 0.785 200 P CB 0.213 31.906 31.700 -0.011 0.000 0.885 201 S N -2.443 113.146 115.700 -0.185 0.000 2.611 201 S HA 0.378 4.848 4.470 -0.001 0.000 0.268 201 S C 0.013 174.452 174.600 -0.269 0.000 1.156 201 S CA -0.636 57.423 58.200 -0.235 0.000 0.817 201 S CB -0.161 62.984 63.200 -0.090 0.000 1.122 201 S HN -0.219 nan 8.310 nan 0.000 0.466 202 F N 1.836 121.769 119.950 -0.028 0.000 2.558 202 F HA 0.098 4.625 4.527 -0.001 0.000 0.298 202 F C 2.256 178.038 175.800 -0.030 0.000 1.119 202 F CA 1.015 58.999 58.000 -0.026 0.000 1.451 202 F CB -0.045 38.937 39.000 -0.030 0.000 1.091 202 F HN 0.799 nan 8.300 nan 0.000 0.563 203 D N -0.422 120.041 120.400 0.104 0.000 2.333 203 D HA -0.033 4.607 4.640 -0.001 0.000 0.208 203 D C 0.914 177.214 176.300 -0.000 0.000 0.984 203 D CA 0.464 54.493 54.000 0.048 0.000 0.873 203 D CB -0.593 40.226 40.800 0.031 0.000 0.935 203 D HN 0.256 nan 8.370 nan 0.000 0.521 204 S N 0.326 116.009 115.700 -0.029 0.000 2.576 204 S HA 0.005 4.474 4.470 -0.001 0.000 0.272 204 S C 1.094 175.635 174.600 -0.099 0.000 1.352 204 S CA -0.477 57.682 58.200 -0.069 0.000 1.021 204 S CB 1.789 64.934 63.200 -0.091 0.000 0.887 204 S HN -0.075 nan 8.310 nan 0.000 0.542 205 E N 1.446 121.569 120.200 -0.128 0.000 2.153 205 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 205 E C 1.828 178.242 176.600 -0.311 0.000 0.988 205 E CA 1.293 57.591 56.400 -0.170 0.000 0.811 205 E CB -0.372 29.238 29.700 -0.151 0.000 0.746 205 E HN 0.813 nan 8.360 nan 0.000 0.466 206 E N 0.938 120.887 120.200 -0.419 0.000 2.085 206 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 206 E C 1.953 178.297 176.600 -0.427 0.000 0.994 206 E CA 1.365 57.298 56.400 -0.778 0.000 0.801 206 E CB -0.267 29.119 29.700 -0.524 0.000 0.743 206 E HN 0.263 nan 8.360 nan 0.000 0.453 207 A N 1.280 123.986 122.820 -0.190 0.000 1.877 207 A HA -0.241 4.079 4.320 -0.001 0.000 0.216 207 A C 1.895 179.451 177.584 -0.047 0.000 1.186 207 A CA 1.712 53.711 52.037 -0.062 0.000 0.620 207 A CB -0.386 18.610 19.000 -0.007 0.000 0.822 207 A HN 0.099 nan 8.150 nan 0.000 0.443 208 K N -0.124 120.233 120.400 -0.071 0.000 2.160 208 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 208 K C 1.688 178.259 176.600 -0.048 0.000 1.047 208 K CA 1.691 57.950 56.287 -0.046 0.000 0.930 208 K CB -0.178 32.290 32.500 -0.053 0.000 0.720 208 K HN 0.398 nan 8.250 nan 0.000 0.450 209 K N -0.321 120.008 120.400 -0.120 0.000 2.487 209 K HA 0.011 4.331 4.320 -0.001 0.000 0.192 209 K C 0.647 177.286 176.600 0.065 0.000 1.027 209 K CA 0.467 56.720 56.287 -0.057 0.000 1.054 209 K CB 0.430 32.807 32.500 -0.205 0.000 0.824 209 K HN 0.366 nan 8.250 nan 0.000 0.510 210 G N 1.522 110.343 108.800 0.036 0.000 2.182 210 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.248 210 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.248 210 G C -0.115 174.777 174.900 -0.014 0.000 1.042 210 G CA -0.445 44.689 45.100 0.058 0.000 0.775 210 G HN 0.089 nan 8.290 nan 0.000 0.501 211 F N -0.166 119.575 119.950 -0.347 0.000 2.490 211 F HA 0.446 4.973 4.527 -0.001 0.000 0.336 211 F C 1.830 177.546 175.800 -0.140 0.000 1.178 211 F CA -1.019 56.704 58.000 -0.462 0.000 1.301 211 F CB 0.197 39.051 39.000 -0.243 0.000 1.175 211 F HN 0.346 nan 8.300 nan 0.000 0.593 212 C N 3.947 123.313 119.300 0.111 0.000 2.665 212 C HA 0.160 4.620 4.460 -0.001 0.000 0.416 212 C C 1.307 176.526 174.990 0.381 0.000 1.305 212 C CA -0.498 58.712 59.018 0.320 0.000 1.903 212 C CB -1.020 27.006 27.740 0.476 0.000 2.704 212 C HN 0.688 nan 8.230 nan 0.000 0.629 213 L N 4.907 126.323 121.223 0.321 0.000 2.818 213 L HA 0.144 4.483 4.340 -0.001 0.000 0.243 213 L C 1.299 178.274 176.870 0.175 0.000 1.185 213 L CA -0.080 54.872 54.840 0.187 0.000 0.988 213 L CB -0.734 41.392 42.059 0.112 0.000 1.292 213 L HN 0.873 nan 8.230 nan 0.000 0.519 214 Y N 1.559 121.958 120.300 0.164 0.000 2.224 214 Y HA -0.228 4.322 4.550 -0.001 0.000 0.289 214 Y C 2.197 178.022 175.900 -0.125 0.000 1.146 214 Y CA 1.691 59.810 58.100 0.031 0.000 1.182 214 Y CB 0.167 38.675 38.460 0.080 0.000 0.983 214 Y HN 0.256 nan 8.280 nan 0.000 0.524 215 E N -0.336 119.757 120.200 -0.178 0.000 2.427 215 E HA -0.053 4.296 4.350 -0.001 0.000 0.196 215 E C 1.219 177.712 176.600 -0.177 0.000 1.028 215 E CA 0.436 56.691 56.400 -0.241 0.000 0.864 215 E CB -0.040 29.554 29.700 -0.176 0.000 0.813 215 E HN 0.488 nan 8.360 nan 0.000 0.514 216 L N -0.553 120.581 121.223 -0.148 0.000 2.700 216 L HA 0.245 4.585 4.340 -0.001 0.000 0.234 216 L C 1.064 177.928 176.870 -0.010 0.000 1.156 216 L CA 0.115 54.889 54.840 -0.111 0.000 0.946 216 L CB 0.624 42.495 42.059 -0.313 0.000 1.216 216 L HN 0.213 nan 8.230 nan 0.000 0.493 217 G N -0.726 107.996 108.800 -0.131 0.000 2.163 217 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.213 217 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.213 217 G C 0.345 175.166 174.900 -0.131 0.000 0.991 217 G CA -0.115 44.901 45.100 -0.140 0.000 0.653 217 G HN 0.297 nan 8.290 nan 0.000 0.518 218 C N 1.551 120.794 119.300 -0.094 0.000 2.538 218 C HA 0.478 4.937 4.460 -0.001 0.000 0.408 218 C C 1.528 176.538 174.990 0.034 0.000 1.421 218 C CA 0.487 59.516 59.018 0.018 0.000 1.642 218 C CB 0.164 27.981 27.740 0.129 0.000 2.553 218 C HN 0.365 nan 8.230 nan 0.000 0.604 219 K N 4.139 124.572 120.400 0.055 0.000 2.399 219 K HA 0.154 4.474 4.320 -0.001 0.000 0.204 219 K C 1.817 178.447 176.600 0.051 0.000 1.023 219 K CA 0.659 56.978 56.287 0.053 0.000 1.127 219 K CB -0.137 32.397 32.500 0.056 0.000 0.856 219 K HN 0.980 nan 8.250 nan 0.000 0.514 220 G N 2.975 111.829 108.800 0.089 0.000 2.505 220 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 220 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 220 G C -1.078 173.811 174.900 -0.019 0.000 1.145 220 G CA 0.615 45.773 45.100 0.095 0.000 0.761 220 G HN 0.262 nan 8.290 nan 0.000 0.571 221 P HA 0.016 nan 4.420 nan 0.000 0.228 221 P C 1.285 178.475 177.300 -0.184 0.000 1.151 221 P CA 1.349 64.231 63.100 -0.364 0.000 0.770 221 P CB 0.022 31.377 31.700 -0.574 0.000 0.786 222 V N -6.888 112.965 119.914 -0.101 0.000 3.252 222 V HA 0.334 4.453 4.120 -0.001 0.000 0.320 222 V C 0.028 176.090 176.094 -0.053 0.000 1.459 222 V CA -0.136 62.127 62.300 -0.062 0.000 1.095 222 V CB -0.303 31.526 31.823 0.010 0.000 0.997 222 V HN -0.195 nan 8.190 nan 0.000 0.469 223 T N 1.339 115.828 114.554 -0.109 0.000 2.792 223 T HA 0.631 4.981 4.350 -0.001 0.000 0.280 223 T C -1.115 173.507 174.700 -0.130 0.000 0.990 223 T CA -0.046 62.029 62.100 -0.040 0.000 0.960 223 T CB 1.152 70.021 68.868 0.002 0.000 0.939 223 T HN 0.274 nan 8.240 nan 0.000 0.439 224 Y N 3.473 123.823 120.300 0.085 0.000 2.383 224 Y HA 0.580 5.129 4.550 -0.001 0.000 0.344 224 Y C 0.862 176.897 175.900 0.225 0.000 0.986 224 Y CA -0.223 57.956 58.100 0.131 0.000 1.175 224 Y CB 0.657 39.202 38.460 0.142 0.000 1.152 224 Y HN 0.547 nan 8.280 nan 0.000 0.511 225 N N 1.393 120.227 118.700 0.223 0.000 3.521 225 N HA 0.022 4.762 4.740 -0.001 0.000 0.228 225 N C -1.114 174.358 175.510 -0.064 0.000 1.328 225 N CA -0.600 52.515 53.050 0.109 0.000 0.907 225 N CB 0.822 39.403 38.487 0.157 0.000 1.487 225 N HN 0.585 nan 8.380 nan 0.000 0.503 226 N N -0.095 118.498 118.700 -0.178 0.000 2.279 226 N HA 0.116 4.855 4.740 -0.001 0.000 0.226 226 N C 0.931 176.246 175.510 -0.325 0.000 1.126 226 N CA -0.137 52.777 53.050 -0.227 0.000 0.846 226 N CB -0.929 37.436 38.487 -0.202 0.000 1.050 226 N HN 0.450 nan 8.380 nan 0.000 0.502 227 C N 1.115 120.231 119.300 -0.305 0.000 2.393 227 C HA -0.071 4.389 4.460 -0.001 0.000 0.276 227 C C -0.053 174.495 174.990 -0.736 0.000 1.215 227 C CA 0.981 59.784 59.018 -0.358 0.000 1.743 227 C CB -1.287 26.519 27.740 0.109 0.000 2.044 227 C HN 0.433 nan 8.230 nan 0.000 0.464 228 P HA -0.089 nan 4.420 nan 0.000 0.225 228 P C 1.230 178.150 177.300 -0.634 0.000 1.156 228 P CA 1.580 63.813 63.100 -1.445 0.000 0.787 228 P CB -0.089 30.821 31.700 -1.317 0.000 0.802 229 K N 0.751 120.876 120.400 -0.458 0.000 2.067 229 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 229 K C 1.861 178.317 176.600 -0.239 0.000 1.048 229 K CA 1.350 57.469 56.287 -0.280 0.000 0.954 229 K CB -0.147 32.221 32.500 -0.221 0.000 0.737 229 K HN 0.016 nan 8.250 nan 0.000 0.444 230 V N -0.947 118.796 119.914 -0.286 0.000 3.307 230 V HA 0.261 4.381 4.120 -0.001 0.000 0.253 230 V C 0.694 176.631 176.094 -0.262 0.000 1.149 230 V CA -0.281 61.868 62.300 -0.251 0.000 1.112 230 V CB -0.782 30.882 31.823 -0.266 0.000 0.777 230 V HN 0.268 nan 8.190 nan 0.000 0.464 231 L N -1.653 119.377 121.223 -0.320 0.000 0.598 231 L HA -0.202 4.137 4.340 -0.001 0.000 0.356 231 L C -0.476 176.190 176.870 -0.340 0.000 1.008 231 L CA 0.431 55.162 54.840 -0.183 0.000 1.223 231 L CB -1.032 41.026 42.059 -0.002 0.000 0.045 231 L HN 0.279 nan 8.230 nan 0.000 0.093 232 F N -0.161 119.829 119.950 0.067 0.000 2.492 232 F HA 0.384 4.910 4.527 -0.001 0.000 0.327 232 F C 0.984 176.809 175.800 0.041 0.000 1.079 232 F CA -0.068 57.959 58.000 0.046 0.000 0.967 232 F CB 1.377 40.415 39.000 0.064 0.000 1.169 232 F HN 0.601 nan 8.300 nan 0.000 0.472 233 N N 0.711 119.527 118.700 0.192 0.000 2.708 233 N HA -0.296 4.443 4.740 -0.001 0.000 0.251 233 N C -0.132 175.426 175.510 0.081 0.000 1.123 233 N CA 0.787 53.910 53.050 0.121 0.000 0.739 233 N CB -1.235 37.329 38.487 0.130 0.000 1.113 233 N HN 0.645 nan 8.380 nan 0.000 0.561 234 Q N -3.561 116.271 119.800 0.053 0.000 2.439 234 Q HA -0.229 4.111 4.340 -0.001 0.000 0.247 234 Q C 0.879 176.914 176.000 0.058 0.000 0.899 234 Q CA 1.570 57.393 55.803 0.033 0.000 1.201 234 Q CB -1.854 26.897 28.738 0.022 0.000 1.608 234 Q HN 0.847 nan 8.270 nan 0.000 0.563 235 V N -6.788 113.183 119.914 0.093 0.000 3.294 235 V HA 0.499 4.619 4.120 -0.001 0.000 0.255 235 V C 0.467 176.647 176.094 0.143 0.000 1.528 235 V CA 0.512 62.873 62.300 0.102 0.000 1.086 235 V CB 0.994 32.869 31.823 0.086 0.000 0.906 235 V HN 0.210 nan 8.190 nan 0.000 0.433 236 N N -0.110 118.712 118.700 0.204 0.000 3.046 236 N HA 0.477 5.217 4.740 -0.001 0.000 0.243 236 N C -2.296 173.489 175.510 0.458 0.000 1.452 236 N CA 0.026 53.236 53.050 0.266 0.000 0.882 236 N CB 2.559 41.145 38.487 0.165 0.000 1.425 236 N HN 0.511 nan 8.380 nan 0.000 0.517 237 W N 0.285 121.684 121.300 0.165 0.000 3.075 237 W HA 0.513 5.172 4.660 -0.001 0.000 0.334 237 W C -2.549 174.043 176.519 0.122 0.000 1.243 237 W CA -1.330 56.150 57.345 0.226 0.000 1.170 237 W CB -0.465 29.155 29.460 0.266 0.000 1.452 237 W HN 0.331 nan 8.180 nan 0.000 0.572 238 P HA -0.216 nan 4.420 nan 0.000 0.216 238 P C 1.790 178.820 177.300 -0.451 0.000 1.153 238 P CA 2.205 65.173 63.100 -0.219 0.000 0.858 238 P CB 0.290 31.927 31.700 -0.106 0.000 0.789 239 V N -0.504 118.766 119.914 -1.072 0.000 2.453 239 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 239 V C 2.636 178.336 176.094 -0.656 0.000 1.048 239 V CA 1.688 63.441 62.300 -0.912 0.000 1.049 239 V CB -1.172 29.976 31.823 -1.125 0.000 0.672 239 V HN 0.184 nan 8.190 nan 0.000 0.457 240 Q N 0.160 119.426 119.800 -0.889 0.000 2.170 240 Q HA -0.154 4.186 4.340 -0.001 0.000 0.203 240 Q C 1.858 177.765 176.000 -0.154 0.000 0.976 240 Q CA 1.652 57.270 55.803 -0.308 0.000 0.858 240 Q CB -0.167 28.505 28.738 -0.109 0.000 0.907 240 Q HN 0.643 nan 8.270 nan 0.000 0.433 241 A N -0.616 122.093 122.820 -0.185 0.000 2.302 241 A HA 0.338 4.658 4.320 -0.001 0.000 0.219 241 A C 1.237 178.803 177.584 -0.030 0.000 1.243 241 A CA 0.644 52.635 52.037 -0.076 0.000 0.856 241 A CB -0.366 18.592 19.000 -0.069 0.000 0.893 241 A HN 0.564 nan 8.150 nan 0.000 0.491 242 G N -1.126 107.652 108.800 -0.037 0.000 2.143 242 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.249 242 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.249 242 G C 0.034 175.028 174.900 0.155 0.000 0.981 242 G CA 0.430 45.566 45.100 0.060 0.000 0.665 242 G HN 0.824 nan 8.290 nan 0.000 0.528 243 H N 1.036 120.098 119.070 -0.014 0.000 2.495 243 H HA 0.478 5.034 4.556 -0.001 0.000 0.348 243 H C -2.394 172.938 175.328 0.006 0.000 1.113 243 H CA -1.512 54.561 56.048 0.042 0.000 1.195 243 H CB 2.671 32.386 29.762 -0.078 0.000 1.521 243 H HN 0.106 nan 8.280 nan 0.000 0.509 244 P HA -0.084 nan 4.420 nan 0.000 0.267 244 P C 0.235 177.598 177.300 0.104 0.000 1.200 244 P CA -0.054 63.057 63.100 0.017 0.000 0.772 244 P CB 0.674 32.331 31.700 -0.073 0.000 0.855 245 C N 4.040 123.379 119.300 0.065 0.000 2.653 245 C HA 0.116 4.576 4.460 -0.001 0.000 0.421 245 C C 2.096 177.080 174.990 -0.011 0.000 1.334 245 C CA -0.156 58.895 59.018 0.055 0.000 1.885 245 C CB -1.655 26.163 27.740 0.130 0.000 2.645 245 C HN 0.519 nan 8.230 nan 0.000 0.601 246 L N 4.767 125.920 121.223 -0.117 0.000 2.509 246 L HA 0.252 4.591 4.340 -0.001 0.000 0.222 246 L C 1.984 178.826 176.870 -0.046 0.000 1.123 246 L CA 0.869 55.600 54.840 -0.180 0.000 0.856 246 L CB -0.677 41.049 42.059 -0.554 0.000 0.985 246 L HN 1.105 nan 8.230 nan 0.000 0.456 247 G N 0.309 109.020 108.800 -0.149 0.000 2.171 247 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.238 247 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.238 247 G C 0.845 175.386 174.900 -0.598 0.000 1.039 247 G CA 0.243 45.235 45.100 -0.179 0.000 0.759 247 G HN 0.531 nan 8.290 nan 0.000 0.501 248 C N -0.361 118.413 119.300 -0.877 0.000 2.472 248 C HA 0.380 4.840 4.460 -0.001 0.000 0.278 248 C C 2.703 177.210 174.990 -0.804 0.000 1.447 248 C CA 1.293 59.316 59.018 -1.659 0.000 1.773 248 C CB -1.008 26.118 27.740 -1.023 0.000 1.793 248 C HN 1.187 nan 8.230 nan 0.000 0.544 249 S N -0.673 114.844 115.700 -0.306 0.000 2.575 249 S HA 0.170 4.640 4.470 -0.001 0.000 0.215 249 S C 0.169 174.797 174.600 0.048 0.000 0.966 249 S CA 0.040 58.237 58.200 -0.006 0.000 0.911 249 S CB -0.322 62.984 63.200 0.176 0.000 0.780 249 S HN 0.674 nan 8.310 nan 0.000 0.514 250 E N 2.911 123.092 120.200 -0.032 0.000 2.266 250 E HA 0.395 4.745 4.350 -0.001 0.000 0.277 250 E C -2.822 173.770 176.600 -0.014 0.000 1.018 250 E CA -2.855 53.539 56.400 -0.010 0.000 0.840 250 E CB 0.522 30.238 29.700 0.028 0.000 1.082 250 E HN 0.134 nan 8.360 nan 0.000 0.395 251 P HA -0.037 nan 4.420 nan 0.000 0.264 251 P C -0.553 176.732 177.300 -0.024 0.000 1.183 251 P CA 0.383 63.216 63.100 -0.446 0.000 0.763 251 P CB 0.289 31.567 31.700 -0.702 0.000 0.807 252 D N 0.902 121.380 120.400 0.130 0.000 2.911 252 D HA -0.235 4.405 4.640 -0.001 0.000 0.227 252 D C 0.708 177.056 176.300 0.081 0.000 1.164 252 D CA 0.871 54.947 54.000 0.126 0.000 0.782 252 D CB -1.893 38.946 40.800 0.065 0.000 1.094 252 D HN 0.530 nan 8.370 nan 0.000 0.425 253 F N -1.747 118.183 119.950 -0.032 0.000 2.250 253 F HA -0.082 4.444 4.527 -0.001 0.000 0.301 253 F C 2.095 177.828 175.800 -0.111 0.000 1.077 253 F CA 0.599 58.532 58.000 -0.112 0.000 1.348 253 F CB -0.999 37.896 39.000 -0.175 0.000 1.040 253 F HN 0.079 nan 8.300 nan 0.000 0.509 254 W N 1.391 122.285 121.300 -0.676 0.000 2.341 254 W HA -0.179 4.480 4.660 -0.001 0.000 0.283 254 W C 1.722 178.068 176.519 -0.287 0.000 1.215 254 W CA 1.293 58.341 57.345 -0.494 0.000 1.211 254 W CB -0.313 28.893 29.460 -0.423 0.000 1.131 254 W HN 0.115 nan 8.180 nan 0.000 0.552 255 D N -2.177 118.220 120.400 -0.005 0.000 2.455 255 D HA -0.032 4.607 4.640 -0.001 0.000 0.228 255 D C 2.173 178.445 176.300 -0.047 0.000 1.070 255 D CA 1.686 55.670 54.000 -0.026 0.000 0.881 255 D CB -0.291 40.514 40.800 0.009 0.000 1.087 255 D HN 0.174 nan 8.370 nan 0.000 0.498 256 T N -1.629 112.911 114.554 -0.023 0.000 3.035 256 T HA 0.043 4.393 4.350 -0.001 0.000 0.259 256 T C 1.633 176.322 174.700 -0.018 0.000 1.078 256 T CA 0.341 62.436 62.100 -0.008 0.000 1.132 256 T CB 0.119 69.000 68.868 0.022 0.000 0.900 256 T HN -0.125 nan 8.240 nan 0.000 0.480 257 M N 2.732 122.319 119.600 -0.022 0.000 2.428 257 M HA 0.253 4.733 4.480 -0.001 0.000 0.239 257 M C 0.632 176.806 176.300 -0.210 0.000 1.121 257 M CA 0.245 55.546 55.300 0.000 0.000 1.019 257 M CB -0.406 32.332 32.600 0.230 0.000 1.485 257 M HN 0.408 nan 8.290 nan 0.000 0.484 258 T N -0.314 114.011 114.554 -0.381 0.000 2.907 258 T HA 0.626 4.976 4.350 -0.001 0.000 0.284 258 T C -2.532 172.033 174.700 -0.226 0.000 1.004 258 T CA -1.633 60.154 62.100 -0.522 0.000 1.063 258 T CB 1.009 69.517 68.868 -0.601 0.000 0.992 258 T HN -0.020 nan 8.240 nan 0.000 0.483 259 P HA 0.212 nan 4.420 nan 0.000 0.268 259 P C 0.074 177.319 177.300 -0.092 0.000 1.204 259 P CA -0.479 62.546 63.100 -0.124 0.000 0.768 259 P CB 0.210 31.911 31.700 0.002 0.000 0.842 260 F N 0.320 120.282 119.950 0.019 0.000 2.234 260 F HA -0.076 4.451 4.527 -0.001 0.000 0.299 260 F C 1.545 177.185 175.800 -0.266 0.000 1.087 260 F CA 1.298 59.216 58.000 -0.137 0.000 1.340 260 F CB -0.838 38.037 39.000 -0.209 0.000 1.031 260 F HN 0.386 nan 8.300 nan 0.000 0.500 261 Y N -0.419 120.011 120.300 0.217 0.000 2.470 261 Y HA 0.174 4.724 4.550 -0.001 0.000 0.284 261 Y C 0.530 176.439 175.900 0.016 0.000 1.188 261 Y CA -0.262 57.910 58.100 0.121 0.000 1.269 261 Y CB -0.310 38.240 38.460 0.150 0.000 1.094 261 Y HN -0.141 nan 8.280 nan 0.000 0.518 262 E N -0.038 120.206 120.200 0.074 0.000 2.320 262 E HA 0.326 4.676 4.350 -0.001 0.000 0.264 262 E C -0.602 175.936 176.600 -0.103 0.000 0.923 262 E CA -0.803 55.585 56.400 -0.020 0.000 0.796 262 E CB 1.572 31.269 29.700 -0.005 0.000 1.262 262 E HN 0.037 nan 8.360 nan 0.000 0.428 263 Q N 0.105 119.806 119.800 -0.165 0.000 2.205 263 Q HA 0.505 4.845 4.340 -0.001 0.000 0.249 263 Q C 0.397 176.345 176.000 -0.086 0.000 0.948 263 Q CA -0.613 55.081 55.803 -0.180 0.000 0.895 263 Q CB 1.329 29.894 28.738 -0.289 0.000 1.249 263 Q HN 0.683 nan 8.270 nan 0.000 0.458 264 G N 0.000 108.768 108.800 -0.053 0.000 5.446 264 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 264 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 264 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925