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 3m99_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIcPHIQQVF QNEKSKDGVL KTCNAARYIL NHSVPKEKFL NTMKCGTCHE DATA SEQUENCE INSGATFMCL QCGFCGCWNH SHFLSHSKQI GHIFGINSNN GLLFcFKcED DATA SEQUENCE YIGNIDLIND AILAKYWDDV CTKTMVPSME RRDGLSGLIN MGSTCFMSSI DATA SEQUENCE LQCLIHNPYF IRHSMSQIHS NNcKVXXXDK CFScALDKIV HELYGALXXX DATA SEQUENCE XXXXXXXSTN RQTGFIYLLT CAWKINXXXX XXXQQDAHEF WQFIINQIHQ DATA SEQUENCE SYVLDLPNAK XXXXXNNKQC ECIVHTVFEG SLESSIVCPG CQNNSKTTID DATA SEQUENCE PFLDLSLDIK DKKKLYECLD SFHKKEQLKD FNXXXXXXXX XXXAIKQLGI DATA SEQUENCE HKLPSVLVLQ LKRFEHLLNG SNRKLDDFIE FPTYLNMKNY CSXXXXXXXX DATA SEQUENCE XXXXVPDIIY ELIGIVSHKG TVNEGHYIAF CKISGGQWFK FNDSMVSSIS DATA SEQUENCE QEEVLKEQAY LLFYTIRQVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 I N -0.875 119.699 120.570 0.007 0.000 3.626 3 I HA 0.588 4.756 4.170 -0.003 0.000 0.256 3 I C 1.103 177.224 176.117 0.007 0.000 1.105 3 I CA 0.119 61.420 61.300 0.002 0.000 1.656 3 I CB -0.327 37.673 38.000 -0.000 0.000 1.672 3 I HN 0.208 nan 8.210 nan 0.000 0.421 4 c N 4.192 122.818 118.600 0.043 0.000 2.735 4 c HA -0.067 4.501 4.570 -0.003 0.000 0.256 4 c C -0.888 173.256 174.090 0.088 0.000 1.159 4 c CA 0.153 56.573 56.329 0.151 0.000 2.626 4 c CB -1.726 40.853 42.510 0.115 0.000 1.597 4 c HN 0.576 nan 8.230 nan 0.000 0.412 5 P HA -0.129 nan 4.420 nan 0.000 0.225 5 P C 1.108 178.337 177.300 -0.119 0.000 1.148 5 P CA 1.853 64.879 63.100 -0.124 0.000 0.779 5 P CB -0.061 31.521 31.700 -0.197 0.000 0.780 6 H N 1.263 120.352 119.070 0.032 0.000 2.251 6 H HA -0.152 4.402 4.556 -0.003 0.000 0.294 6 H C 2.003 177.391 175.328 0.100 0.000 1.078 6 H CA 1.942 58.057 56.048 0.113 0.000 1.246 6 H CB -1.568 28.314 29.762 0.200 0.000 1.358 6 H HN 0.141 nan 8.280 nan 0.000 0.488 7 I N 0.779 121.414 120.570 0.109 0.000 2.454 7 I HA -0.225 3.943 4.170 -0.003 0.000 0.254 7 I C 2.115 177.975 176.117 -0.429 0.000 1.156 7 I CA 1.267 62.344 61.300 -0.372 0.000 1.433 7 I CB -0.614 36.943 38.000 -0.738 0.000 1.082 7 I HN 0.275 nan 8.210 nan 0.000 0.432 8 Q N 0.841 120.521 119.800 -0.199 0.000 2.050 8 Q HA -0.241 4.097 4.340 -0.003 0.000 0.202 8 Q C 2.314 178.324 176.000 0.018 0.000 0.980 8 Q CA 1.594 57.347 55.803 -0.083 0.000 0.840 8 Q CB -0.351 28.361 28.738 -0.044 0.000 0.898 8 Q HN 0.660 nan 8.270 nan 0.000 0.424 9 Q N 0.116 119.927 119.800 0.018 0.000 2.050 9 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 9 Q C 2.279 178.340 176.000 0.102 0.000 0.980 9 Q CA 1.570 57.404 55.803 0.052 0.000 0.840 9 Q CB -0.067 28.696 28.738 0.042 0.000 0.898 9 Q HN 0.208 nan 8.270 nan 0.000 0.424 10 V N 0.182 120.170 119.914 0.124 0.000 2.490 10 V HA -0.218 3.900 4.120 -0.003 0.000 0.250 10 V C 1.704 177.992 176.094 0.324 0.000 1.061 10 V CA 1.600 64.013 62.300 0.189 0.000 1.064 10 V CB -0.555 31.376 31.823 0.179 0.000 0.670 10 V HN 0.345 nan 8.190 nan 0.000 0.461 11 F N -0.458 119.490 119.950 -0.004 0.000 2.780 11 F HA -0.013 4.512 4.527 -0.003 0.000 0.299 11 F C 2.432 178.231 175.800 -0.002 0.000 1.146 11 F CA 0.005 57.994 58.000 -0.018 0.000 1.428 11 F CB 0.127 39.107 39.000 -0.032 0.000 1.115 11 F HN 0.228 nan 8.300 nan 0.000 0.583 12 Q N 0.413 120.322 119.800 0.183 0.000 2.020 12 Q HA -0.167 4.171 4.340 -0.003 0.000 0.198 12 Q C 0.814 176.856 176.000 0.070 0.000 0.974 12 Q CA 0.685 56.549 55.803 0.102 0.000 0.829 12 Q CB -0.355 28.429 28.738 0.076 0.000 0.894 12 Q HN 0.332 nan 8.270 nan 0.000 0.433 13 N N 2.170 120.914 118.700 0.074 0.000 2.423 13 N HA -0.109 4.629 4.740 -0.003 0.000 0.275 13 N C 0.677 176.201 175.510 0.024 0.000 1.283 13 N CA -0.197 52.882 53.050 0.048 0.000 0.932 13 N CB 0.450 38.971 38.487 0.056 0.000 1.185 13 N HN 0.190 nan 8.380 nan 0.000 0.483 14 E N 3.766 123.964 120.200 -0.004 0.000 2.511 14 E HA -0.121 4.227 4.350 -0.003 0.000 0.196 14 E C 0.725 177.291 176.600 -0.057 0.000 1.066 14 E CA 0.682 57.055 56.400 -0.046 0.000 0.871 14 E CB 0.252 29.931 29.700 -0.035 0.000 0.863 14 E HN 0.597 nan 8.360 nan 0.000 0.520 15 K N -0.678 119.705 120.400 -0.028 0.000 2.352 15 K HA 0.131 4.449 4.320 -0.003 0.000 0.194 15 K C 1.851 178.439 176.600 -0.020 0.000 1.038 15 K CA 0.306 56.577 56.287 -0.026 0.000 1.023 15 K CB 0.406 32.901 32.500 -0.009 0.000 0.840 15 K HN -0.075 nan 8.250 nan 0.000 0.519 16 S N 1.296 116.994 115.700 -0.003 0.000 2.371 16 S HA -0.097 4.371 4.470 -0.003 0.000 0.221 16 S C 1.624 176.220 174.600 -0.006 0.000 1.036 16 S CA 1.096 59.313 58.200 0.028 0.000 0.965 16 S CB -0.001 63.252 63.200 0.087 0.000 0.845 16 S HN 0.388 nan 8.310 nan 0.000 0.475 17 K N 1.452 121.788 120.400 -0.106 0.000 2.097 17 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 17 K C 0.536 176.962 176.600 -0.290 0.000 1.049 17 K CA 1.930 57.975 56.287 -0.404 0.000 0.933 17 K CB -0.403 31.450 32.500 -1.078 0.000 0.717 17 K HN 0.060 nan 8.250 nan 0.000 0.442 18 D N 0.354 120.638 120.400 -0.194 0.000 2.390 18 D HA 0.003 4.641 4.640 -0.003 0.000 0.235 18 D C 1.276 177.525 176.300 -0.084 0.000 1.040 18 D CA 0.945 54.863 54.000 -0.137 0.000 0.923 18 D CB 0.491 41.229 40.800 -0.103 0.000 0.886 18 D HN 0.577 nan 8.370 nan 0.000 0.532 19 G N -1.144 107.619 108.800 -0.061 0.000 2.709 19 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.197 19 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.197 19 G C 1.516 176.416 174.900 0.000 0.000 1.111 19 G CA -0.115 44.972 45.100 -0.021 0.000 0.716 19 G HN 0.186 nan 8.290 nan 0.000 0.754 20 V N 1.572 121.492 119.914 0.010 0.000 2.407 20 V HA -0.040 4.078 4.120 -0.003 0.000 0.248 20 V C 2.523 178.628 176.094 0.017 0.000 1.055 20 V CA 1.272 63.599 62.300 0.044 0.000 1.049 20 V CB -0.314 31.584 31.823 0.125 0.000 0.662 20 V HN 0.291 nan 8.190 nan 0.000 0.455 21 L N -0.624 120.574 121.223 -0.042 0.000 2.599 21 L HA 0.052 4.391 4.340 -0.003 0.000 0.230 21 L C 2.133 178.980 176.870 -0.038 0.000 1.141 21 L CA 0.562 55.365 54.840 -0.061 0.000 0.877 21 L CB -0.280 41.694 42.059 -0.142 0.000 1.009 21 L HN 0.241 nan 8.230 nan 0.000 0.447 22 K N -1.012 119.376 120.400 -0.021 0.000 2.335 22 K HA 0.148 4.466 4.320 -0.003 0.000 0.195 22 K C 1.847 178.453 176.600 0.010 0.000 1.058 22 K CA 0.648 56.927 56.287 -0.013 0.000 0.988 22 K CB 0.293 32.782 32.500 -0.019 0.000 0.880 22 K HN 0.130 nan 8.250 nan 0.000 0.513 23 T N 0.964 115.536 114.554 0.030 0.000 2.978 23 T HA -0.058 4.290 4.350 -0.003 0.000 0.262 23 T C 2.186 176.927 174.700 0.069 0.000 1.063 23 T CA 0.697 62.831 62.100 0.057 0.000 1.140 23 T CB -0.262 68.654 68.868 0.080 0.000 0.886 23 T HN 0.129 nan 8.240 nan 0.000 0.470 24 C N 2.202 121.537 119.300 0.060 0.000 2.496 24 C HA -0.045 4.413 4.460 -0.003 0.000 0.281 24 C C 2.765 177.793 174.990 0.064 0.000 1.250 24 C CA 0.364 59.421 59.018 0.064 0.000 1.717 24 C CB -1.171 26.597 27.740 0.046 0.000 2.082 24 C HN 0.536 nan 8.230 nan 0.000 0.472 25 N N 1.329 120.057 118.700 0.047 0.000 2.184 25 N HA -0.145 4.593 4.740 -0.003 0.000 0.190 25 N C 1.623 177.186 175.510 0.088 0.000 1.011 25 N CA 1.832 54.919 53.050 0.061 0.000 0.867 25 N CB -0.466 38.040 38.487 0.032 0.000 0.993 25 N HN 0.635 nan 8.380 nan 0.000 0.433 26 A N 0.315 123.173 122.820 0.063 0.000 1.935 26 A HA 0.264 4.582 4.320 -0.003 0.000 0.214 26 A C 2.324 179.982 177.584 0.123 0.000 1.178 26 A CA 1.348 53.426 52.037 0.068 0.000 0.640 26 A CB -0.541 18.476 19.000 0.029 0.000 0.825 26 A HN 0.287 nan 8.150 nan 0.000 0.447 27 A N 0.125 123.010 122.820 0.107 0.000 1.897 27 A HA -0.094 4.224 4.320 -0.003 0.000 0.215 27 A C 2.233 179.880 177.584 0.105 0.000 1.181 27 A CA 1.193 53.294 52.037 0.106 0.000 0.620 27 A CB -0.435 18.626 19.000 0.102 0.000 0.821 27 A HN 0.420 nan 8.150 nan 0.000 0.443 28 R N -1.355 119.208 120.500 0.104 0.000 2.103 28 R HA -0.218 4.120 4.340 -0.003 0.000 0.234 28 R C 2.082 178.462 176.300 0.133 0.000 1.132 28 R CA 1.927 58.082 56.100 0.092 0.000 0.925 28 R CB -1.396 28.956 30.300 0.087 0.000 0.842 28 R HN 0.677 nan 8.270 nan 0.000 0.430 29 Y N 1.564 121.904 120.300 0.066 0.000 2.030 29 Y HA -0.285 4.263 4.550 -0.003 0.000 0.272 29 Y C 2.445 178.440 175.900 0.158 0.000 1.185 29 Y CA 2.024 60.192 58.100 0.113 0.000 1.120 29 Y CB -0.517 37.949 38.460 0.011 0.000 0.955 29 Y HN -0.018 nan 8.280 nan 0.000 0.495 30 I N -0.135 120.628 120.570 0.322 0.000 2.315 30 I HA -0.365 3.803 4.170 -0.003 0.000 0.251 30 I C 2.287 178.445 176.117 0.069 0.000 1.125 30 I CA 1.271 62.692 61.300 0.201 0.000 1.392 30 I CB -0.353 37.741 38.000 0.156 0.000 1.065 30 I HN 0.362 nan 8.210 nan 0.000 0.424 31 L N 0.099 121.344 121.223 0.037 0.000 2.156 31 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 31 L C 1.709 178.522 176.870 -0.096 0.000 1.095 31 L CA 1.021 55.839 54.840 -0.036 0.000 0.770 31 L CB -0.460 41.578 42.059 -0.035 0.000 0.914 31 L HN 0.304 nan 8.230 nan 0.000 0.439 32 N N -1.296 117.338 118.700 -0.111 0.000 2.398 32 N HA -0.029 4.709 4.740 -0.003 0.000 0.188 32 N C 0.589 175.752 175.510 -0.578 0.000 1.122 32 N CA 0.665 53.541 53.050 -0.291 0.000 0.866 32 N CB 0.149 38.464 38.487 -0.287 0.000 0.970 32 N HN 0.393 nan 8.380 nan 0.000 0.462 33 H N -1.890 117.015 119.070 -0.274 0.000 2.750 33 H HA 0.222 4.776 4.556 -0.003 0.000 0.239 33 H C -0.441 174.810 175.328 -0.129 0.000 1.210 33 H CA -0.142 55.760 56.048 -0.243 0.000 0.936 33 H CB 0.620 30.146 29.762 -0.393 0.000 2.074 33 H HN -0.088 nan 8.280 nan 0.000 0.622 34 S N 1.556 117.222 115.700 -0.056 0.000 2.449 34 S HA 0.333 4.801 4.470 -0.003 0.000 0.310 34 S C 0.278 174.827 174.600 -0.085 0.000 1.096 34 S CA -0.470 57.701 58.200 -0.048 0.000 1.095 34 S CB 1.184 64.348 63.200 -0.060 0.000 1.007 34 S HN 0.070 nan 8.310 nan 0.000 0.474 35 V N 8.060 127.940 119.914 -0.056 0.000 2.655 35 V HA 0.142 4.260 4.120 -0.003 0.000 0.300 35 V C -1.283 174.754 176.094 -0.096 0.000 1.044 35 V CA -1.108 61.156 62.300 -0.059 0.000 1.095 35 V CB 0.736 32.546 31.823 -0.022 0.000 0.952 35 V HN 0.790 nan 8.190 nan 0.000 0.485 36 P HA -0.248 nan 4.420 nan 0.000 0.219 36 P C 1.675 178.911 177.300 -0.105 0.000 1.158 36 P CA 1.629 64.621 63.100 -0.181 0.000 0.895 36 P CB 0.189 31.868 31.700 -0.034 0.000 0.792 37 K N -0.182 120.246 120.400 0.046 0.000 2.025 37 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 37 K C 1.971 178.628 176.600 0.094 0.000 1.049 37 K CA 1.497 57.865 56.287 0.136 0.000 0.933 37 K CB -0.243 32.311 32.500 0.089 0.000 0.714 37 K HN 0.083 nan 8.250 nan 0.000 0.438 38 E N -0.206 120.008 120.200 0.023 0.000 2.427 38 E HA -0.118 4.230 4.350 -0.003 0.000 0.196 38 E C 1.476 178.063 176.600 -0.022 0.000 1.028 38 E CA 0.483 56.893 56.400 0.016 0.000 0.864 38 E CB 0.283 29.990 29.700 0.012 0.000 0.813 38 E HN 0.201 nan 8.360 nan 0.000 0.514 39 K N -0.186 120.147 120.400 -0.112 0.000 2.361 39 K HA 0.006 4.324 4.320 -0.003 0.000 0.196 39 K C 1.193 177.643 176.600 -0.250 0.000 1.039 39 K CA 0.471 56.629 56.287 -0.214 0.000 1.001 39 K CB 0.207 32.503 32.500 -0.341 0.000 0.795 39 K HN 0.021 nan 8.250 nan 0.000 0.495 40 F N 0.221 120.165 119.950 -0.010 0.000 2.188 40 F HA 0.068 4.593 4.527 -0.003 0.000 0.289 40 F C 1.483 177.280 175.800 -0.004 0.000 1.082 40 F CA 0.326 58.320 58.000 -0.010 0.000 1.282 40 F CB 0.158 39.153 39.000 -0.008 0.000 1.060 40 F HN -0.142 nan 8.300 nan 0.000 0.493 41 L N 0.231 121.571 121.223 0.195 0.000 2.610 41 L HA -0.004 4.334 4.340 -0.003 0.000 0.232 41 L C 0.958 177.872 176.870 0.072 0.000 1.149 41 L CA 0.366 55.276 54.840 0.116 0.000 0.872 41 L CB -0.414 41.701 42.059 0.094 0.000 0.992 41 L HN 0.255 nan 8.230 nan 0.000 0.447 42 N N -1.581 117.152 118.700 0.055 0.000 2.380 42 N HA 0.018 4.756 4.740 -0.003 0.000 0.227 42 N C 1.537 177.055 175.510 0.014 0.000 1.139 42 N CA 1.216 54.285 53.050 0.031 0.000 0.843 42 N CB 0.772 39.275 38.487 0.027 0.000 1.327 42 N HN 0.218 nan 8.380 nan 0.000 0.470 43 T N -2.571 111.988 114.554 0.008 0.000 3.043 43 T HA 0.398 4.746 4.350 -0.003 0.000 0.272 43 T C 0.937 175.634 174.700 -0.005 0.000 0.990 43 T CA -0.121 61.975 62.100 -0.007 0.000 0.897 43 T CB 0.195 69.047 68.868 -0.026 0.000 1.111 43 T HN -0.080 nan 8.240 nan 0.000 0.529 44 M N 0.647 120.268 119.600 0.035 0.000 2.848 44 M HA 0.405 4.883 4.480 -0.003 0.000 0.420 44 M C -0.292 176.056 176.300 0.079 0.000 1.304 44 M CA -0.335 55.006 55.300 0.067 0.000 0.844 44 M CB 1.112 33.803 32.600 0.152 0.000 1.451 44 M HN 0.004 nan 8.290 nan 0.000 0.511 45 K N 1.383 121.808 120.400 0.043 0.000 2.339 45 K HA 0.376 4.694 4.320 -0.003 0.000 0.264 45 K C -0.821 175.750 176.600 -0.048 0.000 0.986 45 K CA -0.365 55.940 56.287 0.030 0.000 0.866 45 K CB 1.779 34.309 32.500 0.049 0.000 1.103 45 K HN 0.279 nan 8.250 nan 0.000 0.441 46 C N 4.310 123.578 119.300 -0.053 0.000 2.648 46 C HA 0.198 4.656 4.460 -0.003 0.000 0.419 46 C C 1.930 176.736 174.990 -0.307 0.000 1.352 46 C CA 0.264 59.185 59.018 -0.162 0.000 1.816 46 C CB -0.603 27.095 27.740 -0.070 0.000 2.598 46 C HN 1.060 nan 8.230 nan 0.000 0.598 47 G N 4.249 112.788 108.800 -0.435 0.000 2.443 47 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.219 47 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.219 47 G C 1.292 175.975 174.900 -0.363 0.000 1.131 47 G CA 1.496 46.401 45.100 -0.326 0.000 0.775 47 G HN 0.763 nan 8.290 nan 0.000 0.547 48 T N 0.374 114.729 114.554 -0.331 0.000 2.967 48 T HA -0.120 4.228 4.350 -0.003 0.000 0.238 48 T C 2.580 176.932 174.700 -0.579 0.000 1.024 48 T CA 1.237 63.077 62.100 -0.433 0.000 1.234 48 T CB -0.837 67.712 68.868 -0.531 0.000 0.931 48 T HN 0.520 nan 8.240 nan 0.000 0.417 49 C N 1.082 119.986 119.300 -0.659 0.000 2.432 49 C HA 0.034 4.492 4.460 -0.003 0.000 0.282 49 C C 1.491 176.431 174.990 -0.083 0.000 1.388 49 C CA 0.415 59.235 59.018 -0.329 0.000 1.777 49 C CB -1.585 26.012 27.740 -0.237 0.000 1.882 49 C HN 0.710 nan 8.230 nan 0.000 0.520 50 H N -0.088 118.922 119.070 -0.100 0.000 3.641 50 H HA -0.128 4.426 4.556 -0.003 0.000 0.193 50 H C 0.154 175.473 175.328 -0.014 0.000 1.013 50 H CA 1.662 57.682 56.048 -0.048 0.000 1.212 50 H CB -1.851 27.886 29.762 -0.041 0.000 1.089 50 H HN 0.738 nan 8.280 nan 0.000 0.339 51 E N 1.014 121.270 120.200 0.094 0.000 2.373 51 E HA 0.381 4.729 4.350 -0.003 0.000 0.263 51 E C 1.212 177.865 176.600 0.089 0.000 1.073 51 E CA -0.013 56.447 56.400 0.100 0.000 0.894 51 E CB 1.219 31.006 29.700 0.145 0.000 1.008 51 E HN 0.385 nan 8.360 nan 0.000 0.420 52 I N -0.404 120.207 120.570 0.068 0.000 2.525 52 I HA 0.329 4.497 4.170 -0.003 0.000 0.301 52 I C -0.281 175.870 176.117 0.057 0.000 0.992 52 I CA -0.940 60.398 61.300 0.062 0.000 1.162 52 I CB 1.376 39.397 38.000 0.035 0.000 1.332 52 I HN 0.417 nan 8.210 nan 0.000 0.458 53 N N 3.071 121.817 118.700 0.077 0.000 2.716 53 N HA -0.220 4.518 4.740 -0.003 0.000 0.250 53 N C 0.926 176.480 175.510 0.074 0.000 1.033 53 N CA 1.041 54.130 53.050 0.065 0.000 0.727 53 N CB -0.978 37.530 38.487 0.035 0.000 0.950 53 N HN 0.885 nan 8.380 nan 0.000 0.541 54 S N -0.764 115.007 115.700 0.119 0.000 2.502 54 S HA -0.020 4.449 4.470 -0.003 0.000 0.219 54 S C 1.331 175.997 174.600 0.110 0.000 1.064 54 S CA 1.525 59.816 58.200 0.153 0.000 1.173 54 S CB -0.154 63.200 63.200 0.257 0.000 1.118 54 S HN 0.671 nan 8.310 nan 0.000 0.406 55 G N -0.217 108.677 108.800 0.158 0.000 3.099 55 G HA2 0.662 4.620 3.960 -0.003 0.000 0.151 55 G HA3 0.662 4.620 3.960 -0.003 0.000 0.151 55 G C -0.299 174.623 174.900 0.038 0.000 1.265 55 G CA -0.031 45.136 45.100 0.112 0.000 0.981 55 G HN 0.845 nan 8.290 nan 0.000 0.601 56 A N -0.671 122.104 122.820 -0.075 0.000 2.498 56 A HA 0.545 4.863 4.320 -0.003 0.000 0.239 56 A C 0.356 177.876 177.584 -0.108 0.000 1.068 56 A CA 0.445 52.354 52.037 -0.213 0.000 0.766 56 A CB -0.165 18.559 19.000 -0.460 0.000 1.003 56 A HN 0.495 nan 8.150 nan 0.000 0.497 57 T N 1.839 116.263 114.554 -0.217 0.000 2.888 57 T HA 0.656 5.004 4.350 -0.003 0.000 0.284 57 T C -0.835 173.689 174.700 -0.293 0.000 1.017 57 T CA 0.132 62.197 62.100 -0.059 0.000 1.022 57 T CB 0.533 69.405 68.868 0.007 0.000 1.013 57 T HN 0.366 nan 8.240 nan 0.000 0.465 58 F N 1.237 121.214 119.950 0.045 0.000 2.561 58 F HA 0.622 5.147 4.527 -0.003 0.000 0.321 58 F C 0.120 175.957 175.800 0.062 0.000 1.065 58 F CA -1.241 56.743 58.000 -0.026 0.000 0.934 58 F CB 1.688 40.504 39.000 -0.307 0.000 1.215 58 F HN 0.214 nan 8.300 nan 0.000 0.471 59 M N 2.613 122.372 119.600 0.265 0.000 2.114 59 M HA 0.298 4.776 4.480 -0.003 0.000 0.332 59 M C -0.665 175.881 176.300 0.409 0.000 1.014 59 M CA -0.541 54.919 55.300 0.267 0.000 0.956 59 M CB 1.536 34.235 32.600 0.164 0.000 1.551 59 M HN 0.657 nan 8.290 nan 0.000 0.427 60 C N 3.555 123.176 119.300 0.534 0.000 2.634 60 C HA 0.041 4.499 4.460 -0.003 0.000 0.417 60 C C 1.817 177.063 174.990 0.426 0.000 1.334 60 C CA -0.041 59.349 59.018 0.621 0.000 1.829 60 C CB -0.095 27.938 27.740 0.488 0.000 2.665 60 C HN 1.041 nan 8.230 nan 0.000 0.614 61 L N 3.037 124.519 121.223 0.432 0.000 2.446 61 L HA 0.010 4.348 4.340 -0.003 0.000 0.219 61 L C 2.279 179.284 176.870 0.226 0.000 1.116 61 L CA 1.152 56.175 54.840 0.304 0.000 0.844 61 L CB -0.225 42.034 42.059 0.333 0.000 0.970 61 L HN 0.843 nan 8.230 nan 0.000 0.457 62 Q N -1.338 118.595 119.800 0.222 0.000 2.387 62 Q HA 0.010 4.348 4.340 -0.003 0.000 0.208 62 Q C 1.533 177.655 176.000 0.203 0.000 0.935 62 Q CA 0.878 56.747 55.803 0.110 0.000 0.891 62 Q CB 0.376 28.976 28.738 -0.230 0.000 1.007 62 Q HN 0.660 nan 8.270 nan 0.000 0.548 63 C N -1.985 117.515 119.300 0.333 0.000 1.709 63 C HA 0.789 5.247 4.460 -0.003 0.000 0.229 63 C C 1.550 176.682 174.990 0.237 0.000 3.002 63 C CA 0.154 59.352 59.018 0.301 0.000 1.897 63 C CB -0.114 27.844 27.740 0.364 0.000 2.506 63 C HN 0.420 nan 8.230 nan 0.000 0.288 64 G N -1.240 107.696 108.800 0.227 0.000 3.815 64 G HA2 0.312 4.271 3.960 -0.003 0.000 0.265 64 G HA3 0.312 4.271 3.960 -0.003 0.000 0.265 64 G C -0.190 174.820 174.900 0.185 0.000 1.026 64 G CA 0.077 45.286 45.100 0.181 0.000 0.868 64 G HN 0.610 nan 8.290 nan 0.000 0.476 65 F N 1.373 121.339 119.950 0.027 0.000 2.450 65 F HA 0.550 5.075 4.527 -0.003 0.000 0.339 65 F C -0.099 175.710 175.800 0.015 0.000 1.146 65 F CA -0.688 57.270 58.000 -0.071 0.000 1.267 65 F CB 0.951 39.747 39.000 -0.340 0.000 1.178 65 F HN -0.009 nan 8.300 nan 0.000 0.585 66 C N 4.164 122.934 119.300 -0.884 0.000 2.381 66 C HA 0.715 5.173 4.460 -0.003 0.000 0.328 66 C C 0.253 174.721 174.990 -0.871 0.000 1.190 66 C CA -0.728 57.973 59.018 -0.528 0.000 1.369 66 C CB 0.254 27.849 27.740 -0.241 0.000 2.029 66 C HN 1.041 nan 8.230 nan 0.000 0.448 67 G N 1.794 110.458 108.800 -0.227 0.000 2.513 67 G HA2 0.613 4.571 3.960 -0.003 0.000 0.317 67 G HA3 0.613 4.571 3.960 -0.003 0.000 0.317 67 G C 0.154 175.292 174.900 0.397 0.000 1.277 67 G CA -0.398 44.750 45.100 0.080 0.000 0.955 67 G HN 1.098 nan 8.290 nan 0.000 0.484 68 C N 1.817 121.332 119.300 0.359 0.000 2.894 68 C HA 0.517 4.975 4.460 -0.003 0.000 0.266 68 C C 1.333 176.671 174.990 0.579 0.000 1.773 68 C CA 0.019 59.294 59.018 0.428 0.000 1.953 68 C CB 0.284 28.268 27.740 0.406 0.000 1.978 68 C HN 0.848 nan 8.230 nan 0.000 0.615 69 W N -0.161 121.300 121.300 0.268 0.000 4.301 69 W HA 0.188 4.846 4.660 -0.003 0.000 0.191 69 W C 1.582 178.144 176.519 0.072 0.000 1.108 69 W CA 0.555 58.026 57.345 0.211 0.000 1.676 69 W CB -0.847 28.759 29.460 0.242 0.000 0.650 69 W HN 0.610 nan 8.180 nan 0.000 0.943 70 N N 1.096 119.947 118.700 0.251 0.000 2.289 70 N HA -0.149 4.589 4.740 -0.003 0.000 0.184 70 N C 0.475 175.798 175.510 -0.312 0.000 1.016 70 N CA 1.639 54.660 53.050 -0.050 0.000 0.872 70 N CB -0.677 37.705 38.487 -0.175 0.000 0.973 70 N HN 0.411 nan 8.380 nan 0.000 0.433 71 H N -0.754 118.331 119.070 0.026 0.000 2.505 71 H HA 0.239 4.793 4.556 -0.003 0.000 0.286 71 H C 0.095 175.197 175.328 -0.376 0.000 1.072 71 H CA 0.086 56.039 56.048 -0.159 0.000 1.141 71 H CB 0.028 29.740 29.762 -0.084 0.000 1.550 71 H HN 0.053 nan 8.280 nan 0.000 0.547 72 S N -0.444 115.152 115.700 -0.174 0.000 3.427 72 S HA -0.343 4.125 4.470 -0.003 0.000 0.373 72 S C 0.485 175.011 174.600 -0.123 0.000 0.973 72 S CA 1.184 59.259 58.200 -0.209 0.000 1.218 72 S CB -2.132 60.899 63.200 -0.282 0.000 0.912 72 S HN 0.710 nan 8.310 nan 0.000 0.483 73 H N -0.748 118.402 119.070 0.133 0.000 2.415 73 H HA 0.242 4.796 4.556 -0.003 0.000 0.297 73 H C 1.481 176.919 175.328 0.184 0.000 1.048 73 H CA 1.419 57.561 56.048 0.158 0.000 1.365 73 H CB -0.141 29.751 29.762 0.216 0.000 1.421 73 H HN 0.577 nan 8.280 nan 0.000 0.533 74 F N 0.377 120.446 119.950 0.198 0.000 2.186 74 F HA -0.153 4.372 4.527 -0.003 0.000 0.299 74 F C 2.059 177.659 175.800 -0.333 0.000 1.090 74 F CA 0.463 58.472 58.000 0.014 0.000 1.307 74 F CB 0.016 38.936 39.000 -0.133 0.000 1.019 74 F HN 0.112 nan 8.300 nan 0.000 0.489 75 L N -0.134 121.033 121.223 -0.094 0.000 2.017 75 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 75 L C 2.671 179.456 176.870 -0.142 0.000 1.073 75 L CA 2.179 56.931 54.840 -0.146 0.000 0.745 75 L CB -1.394 40.656 42.059 -0.015 0.000 0.894 75 L HN 0.275 nan 8.230 nan 0.000 0.432 76 S N -0.916 114.724 115.700 -0.099 0.000 2.377 76 S HA -0.410 4.058 4.470 -0.003 0.000 0.224 76 S C 2.257 176.738 174.600 -0.198 0.000 1.042 76 S CA 1.909 60.042 58.200 -0.111 0.000 1.086 76 S CB -0.809 62.365 63.200 -0.043 0.000 0.995 76 S HN 0.811 nan 8.310 nan 0.000 0.428 77 H N 0.555 119.399 119.070 -0.377 0.000 2.466 77 H HA -0.081 4.473 4.556 -0.003 0.000 0.297 77 H C 2.097 177.082 175.328 -0.571 0.000 1.113 77 H CA 2.153 57.825 56.048 -0.628 0.000 1.273 77 H CB -0.414 28.729 29.762 -1.032 0.000 1.371 77 H HN 0.524 nan 8.280 nan 0.000 0.528 78 S N -1.044 114.405 115.700 -0.420 0.000 2.527 78 S HA 0.032 4.500 4.470 -0.003 0.000 0.222 78 S C 1.591 176.044 174.600 -0.245 0.000 0.985 78 S CA 0.459 58.470 58.200 -0.316 0.000 0.921 78 S CB 0.202 63.281 63.200 -0.203 0.000 0.772 78 S HN 0.544 nan 8.310 nan 0.000 0.529 79 K N -0.045 120.210 120.400 -0.241 0.000 2.399 79 K HA 0.246 4.564 4.320 -0.003 0.000 0.196 79 K C 1.887 178.366 176.600 -0.202 0.000 1.103 79 K CA 0.071 56.252 56.287 -0.176 0.000 0.986 79 K CB 0.084 32.510 32.500 -0.123 0.000 0.952 79 K HN 0.323 nan 8.250 nan 0.000 0.541 80 Q N 0.662 120.300 119.800 -0.270 0.000 2.360 80 Q HA 0.106 4.444 4.340 -0.003 0.000 0.202 80 Q C 0.756 176.547 176.000 -0.348 0.000 0.915 80 Q CA 0.514 56.157 55.803 -0.266 0.000 0.943 80 Q CB 0.668 29.252 28.738 -0.255 0.000 1.064 80 Q HN 0.198 nan 8.270 nan 0.000 0.511 81 I N -2.455 117.847 120.570 -0.448 0.000 5.144 81 I HA 0.127 4.295 4.170 -0.003 0.000 0.368 81 I C 0.727 176.615 176.117 -0.381 0.000 1.191 81 I CA 0.835 61.812 61.300 -0.539 0.000 1.502 81 I CB 0.725 38.122 38.000 -1.004 0.000 1.842 81 I HN 0.138 nan 8.210 nan 0.000 0.617 82 G N 2.940 111.573 108.800 -0.279 0.000 2.289 82 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.280 82 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.280 82 G C -0.121 174.839 174.900 0.101 0.000 1.089 82 G CA 0.052 45.100 45.100 -0.087 0.000 0.939 82 G HN 0.602 nan 8.290 nan 0.000 0.499 83 H N -0.747 118.182 119.070 -0.236 0.000 2.727 83 H HA 0.424 4.978 4.556 -0.003 0.000 0.330 83 H C 1.321 176.603 175.328 -0.076 0.000 0.986 83 H CA -0.497 55.481 56.048 -0.115 0.000 1.251 83 H CB 1.219 30.962 29.762 -0.033 0.000 1.493 83 H HN 0.324 nan 8.280 nan 0.000 0.515 84 I N -0.576 119.916 120.570 -0.129 0.000 4.025 84 I HA 0.306 4.474 4.170 -0.003 0.000 0.336 84 I C -0.817 175.193 176.117 -0.178 0.000 1.390 84 I CA 0.034 61.185 61.300 -0.249 0.000 1.099 84 I CB 0.272 37.913 38.000 -0.599 0.000 1.049 84 I HN 0.149 nan 8.210 nan 0.000 0.394 85 F N 2.106 122.302 119.950 0.410 0.000 2.496 85 F HA 0.760 5.285 4.527 -0.003 0.000 0.341 85 F C 0.612 176.673 175.800 0.436 0.000 1.134 85 F CA -0.976 57.232 58.000 0.348 0.000 0.968 85 F CB 1.855 40.970 39.000 0.191 0.000 1.205 85 F HN -0.033 nan 8.300 nan 0.000 0.436 86 G N 3.157 112.264 108.800 0.511 0.000 2.498 86 G HA2 0.771 4.729 3.960 -0.003 0.000 0.312 86 G HA3 0.771 4.729 3.960 -0.003 0.000 0.312 86 G C -1.474 173.668 174.900 0.403 0.000 1.230 86 G CA -0.751 44.506 45.100 0.263 0.000 0.968 86 G HN 0.541 nan 8.290 nan 0.000 0.481 87 I N 0.933 121.715 120.570 0.354 0.000 2.404 87 I HA 0.174 4.342 4.170 -0.003 0.000 0.293 87 I C -0.259 175.960 176.117 0.170 0.000 0.992 87 I CA -0.857 60.615 61.300 0.287 0.000 1.149 87 I CB 1.962 40.075 38.000 0.189 0.000 1.315 87 I HN 0.418 nan 8.210 nan 0.000 0.446 88 N N 3.552 122.309 118.700 0.095 0.000 2.468 88 N HA -0.020 4.718 4.740 -0.003 0.000 0.265 88 N C 0.934 176.329 175.510 -0.191 0.000 1.199 88 N CA 0.590 53.484 53.050 -0.259 0.000 0.928 88 N CB 1.141 39.530 38.487 -0.163 0.000 1.059 88 N HN 0.543 nan 8.380 nan 0.000 0.467 89 S N 2.899 118.439 115.700 -0.266 0.000 2.423 89 S HA -0.023 4.445 4.470 -0.003 0.000 0.231 89 S C 1.199 175.713 174.600 -0.143 0.000 1.014 89 S CA 0.909 59.014 58.200 -0.158 0.000 0.965 89 S CB -0.198 62.912 63.200 -0.149 0.000 0.785 89 S HN 0.631 nan 8.310 nan 0.000 0.495 90 N N 1.814 120.412 118.700 -0.171 0.000 2.424 90 N HA 0.071 4.810 4.740 -0.003 0.000 0.178 90 N C 0.913 176.346 175.510 -0.127 0.000 1.060 90 N CA 0.984 53.948 53.050 -0.143 0.000 0.901 90 N CB -0.087 38.310 38.487 -0.150 0.000 0.979 90 N HN 0.833 nan 8.380 nan 0.000 0.451 91 N N -2.523 116.104 118.700 -0.121 0.000 1.952 91 N HA 0.039 4.777 4.740 -0.003 0.000 0.228 91 N C 0.726 176.197 175.510 -0.066 0.000 1.398 91 N CA 0.442 53.429 53.050 -0.105 0.000 0.817 91 N CB 1.070 39.471 38.487 -0.143 0.000 1.101 91 N HN -0.030 nan 8.380 nan 0.000 0.498 92 G N 1.839 110.617 108.800 -0.037 0.000 2.160 92 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.251 92 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.251 92 G C -0.204 174.725 174.900 0.048 0.000 1.008 92 G CA 0.345 45.452 45.100 0.013 0.000 0.724 92 G HN 0.298 nan 8.290 nan 0.000 0.514 93 L N -0.106 121.153 121.223 0.060 0.000 2.349 93 L HA 0.538 4.876 4.340 -0.003 0.000 0.275 93 L C 0.730 177.803 176.870 0.340 0.000 1.115 93 L CA -1.174 53.751 54.840 0.141 0.000 0.820 93 L CB 1.115 43.156 42.059 -0.030 0.000 1.135 93 L HN 0.121 nan 8.230 nan 0.000 0.445 94 L N 3.836 125.236 121.223 0.295 0.000 2.313 94 L HA 0.312 4.650 4.340 -0.003 0.000 0.282 94 L C -0.742 176.322 176.870 0.323 0.000 1.092 94 L CA 0.400 55.405 54.840 0.276 0.000 0.831 94 L CB 0.426 42.556 42.059 0.118 0.000 1.159 94 L HN 0.287 nan 8.230 nan 0.000 0.442 95 F N 5.276 125.280 119.950 0.090 0.000 2.427 95 F HA 0.351 4.876 4.527 -0.003 0.000 0.346 95 F C -0.117 175.618 175.800 -0.108 0.000 1.120 95 F CA -0.470 57.373 58.000 -0.262 0.000 1.033 95 F CB 1.038 39.650 39.000 -0.646 0.000 1.126 95 F HN 0.515 nan 8.300 nan 0.000 0.462 96 c N 7.511 125.705 118.600 -0.677 0.000 2.281 96 c HA 0.299 4.867 4.570 -0.003 0.000 0.336 96 c C 1.109 174.772 174.090 -0.712 0.000 1.217 96 c CA -0.462 55.648 56.329 -0.366 0.000 1.730 96 c CB -1.608 40.751 42.510 -0.251 0.000 2.338 96 c HN 0.920 nan 8.230 nan 0.000 0.521 97 F N 3.067 122.838 119.950 -0.300 0.000 2.811 97 F HA 0.113 4.638 4.527 -0.003 0.000 0.301 97 F C 2.063 177.751 175.800 -0.187 0.000 1.151 97 F CA 0.724 58.659 58.000 -0.108 0.000 1.412 97 F CB 0.036 39.089 39.000 0.087 0.000 1.113 97 F HN 0.637 nan 8.300 nan 0.000 0.579 98 K N -0.866 119.394 120.400 -0.233 0.000 2.121 98 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 98 K C 2.029 178.506 176.600 -0.205 0.000 1.041 98 K CA 1.151 57.282 56.287 -0.259 0.000 0.969 98 K CB -0.459 31.733 32.500 -0.513 0.000 0.799 98 K HN 0.179 nan 8.250 nan 0.000 0.456 99 c N 1.059 119.484 118.600 -0.292 0.000 2.413 99 c HA -0.080 4.488 4.570 -0.003 0.000 0.277 99 c C 0.986 174.962 174.090 -0.190 0.000 1.265 99 c CA 0.548 56.781 56.329 -0.160 0.000 1.752 99 c CB -0.694 41.715 42.510 -0.168 0.000 1.998 99 c HN 0.664 nan 8.230 nan 0.000 0.489 100 E N -0.159 119.836 120.200 -0.342 0.000 2.759 100 E HA -0.184 4.165 4.350 -0.003 0.000 0.280 100 E C -0.721 175.720 176.600 -0.264 0.000 1.009 100 E CA 0.551 56.814 56.400 -0.228 0.000 0.849 100 E CB -0.843 28.857 29.700 0.000 0.000 1.415 100 E HN 0.711 nan 8.360 nan 0.000 0.412 101 D N -2.106 117.841 120.400 -0.756 0.000 2.626 101 D HA 0.333 4.971 4.640 -0.003 0.000 0.278 101 D C -0.974 174.888 176.300 -0.729 0.000 1.211 101 D CA -0.469 53.275 54.000 -0.426 0.000 0.903 101 D CB 0.754 41.478 40.800 -0.126 0.000 1.408 101 D HN 0.005 nan 8.370 nan 0.000 0.454 102 Y N 0.004 120.244 120.300 -0.101 0.000 2.295 102 Y HA 0.434 4.982 4.550 -0.003 0.000 0.331 102 Y C 0.588 176.439 175.900 -0.081 0.000 1.311 102 Y CA -0.058 58.031 58.100 -0.019 0.000 1.430 102 Y CB 0.716 39.246 38.460 0.117 0.000 1.339 102 Y HN 0.150 nan 8.280 nan 0.000 0.552 103 I N 2.154 122.804 120.570 0.134 0.000 2.442 103 I HA 0.244 4.412 4.170 -0.003 0.000 0.279 103 I C 0.758 176.909 176.117 0.058 0.000 1.081 103 I CA -0.050 61.273 61.300 0.038 0.000 1.197 103 I CB 0.266 38.242 38.000 -0.039 0.000 1.394 103 I HN 0.850 nan 8.210 nan 0.000 0.488 104 G N 4.193 113.029 108.800 0.059 0.000 2.648 104 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.217 104 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.217 104 G C 1.295 176.212 174.900 0.028 0.000 1.386 104 G CA 0.518 45.642 45.100 0.040 0.000 0.920 104 G HN 0.623 nan 8.290 nan 0.000 0.540 105 N N 0.851 119.570 118.700 0.031 0.000 2.403 105 N HA -0.240 4.498 4.740 -0.003 0.000 0.197 105 N C 0.848 176.383 175.510 0.042 0.000 0.865 105 N CA 1.433 54.505 53.050 0.036 0.000 0.965 105 N CB -0.922 37.583 38.487 0.031 0.000 1.052 105 N HN 0.235 nan 8.380 nan 0.000 0.792 106 I N 2.956 123.540 120.570 0.022 0.000 2.483 106 I HA 0.023 4.191 4.170 -0.003 0.000 0.291 106 I C 1.130 177.262 176.117 0.025 0.000 1.112 106 I CA -0.027 61.288 61.300 0.025 0.000 1.350 106 I CB 0.277 38.268 38.000 -0.015 0.000 1.419 106 I HN 0.029 nan 8.210 nan 0.000 0.523 107 D N 4.902 125.352 120.400 0.082 0.000 2.144 107 D HA -0.178 4.460 4.640 -0.003 0.000 0.199 107 D C 2.154 178.357 176.300 -0.162 0.000 0.984 107 D CA 1.105 55.176 54.000 0.119 0.000 0.834 107 D CB 0.503 41.535 40.800 0.386 0.000 0.955 107 D HN 0.526 nan 8.370 nan 0.000 0.465 108 L N 0.824 121.790 121.223 -0.428 0.000 2.012 108 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 108 L C 2.505 179.091 176.870 -0.473 0.000 1.073 108 L CA 0.974 55.229 54.840 -0.975 0.000 0.748 108 L CB -0.167 41.410 42.059 -0.803 0.000 0.891 108 L HN 0.012 nan 8.230 nan 0.000 0.431 109 I N -0.253 120.203 120.570 -0.190 0.000 2.226 109 I HA -0.313 3.855 4.170 -0.003 0.000 0.245 109 I C 2.116 178.189 176.117 -0.073 0.000 1.100 109 I CA 1.062 62.313 61.300 -0.082 0.000 1.374 109 I CB -0.490 37.498 38.000 -0.021 0.000 1.057 109 I HN 0.394 nan 8.210 nan 0.000 0.413 110 N N 0.947 119.610 118.700 -0.063 0.000 2.084 110 N HA -0.136 4.603 4.740 -0.003 0.000 0.190 110 N C 0.757 176.254 175.510 -0.022 0.000 1.030 110 N CA 1.263 54.299 53.050 -0.022 0.000 0.849 110 N CB -0.341 38.153 38.487 0.011 0.000 1.012 110 N HN 0.289 nan 8.380 nan 0.000 0.423 111 D N 0.370 120.738 120.400 -0.054 0.000 2.706 111 D HA 0.221 4.859 4.640 -0.003 0.000 0.236 111 D C 0.960 177.218 176.300 -0.069 0.000 1.231 111 D CA -0.108 53.899 54.000 0.011 0.000 0.828 111 D CB -0.109 40.831 40.800 0.233 0.000 1.015 111 D HN 0.121 nan 8.370 nan 0.000 0.484 112 A N 0.343 123.105 122.820 -0.097 0.000 2.084 112 A HA -0.182 4.136 4.320 -0.003 0.000 0.221 112 A C 2.017 179.590 177.584 -0.018 0.000 1.161 112 A CA 0.777 52.755 52.037 -0.098 0.000 0.653 112 A CB -0.531 18.435 19.000 -0.056 0.000 0.802 112 A HN 0.370 nan 8.150 nan 0.000 0.457 113 I N -0.867 119.724 120.570 0.035 0.000 3.001 113 I HA -0.099 4.069 4.170 -0.003 0.000 0.268 113 I C 1.313 177.510 176.117 0.132 0.000 1.267 113 I CA 0.627 61.972 61.300 0.075 0.000 1.472 113 I CB -0.156 37.887 38.000 0.072 0.000 1.089 113 I HN 0.268 nan 8.210 nan 0.000 0.468 114 L N 0.710 122.035 121.223 0.170 0.000 2.640 114 L HA 0.321 4.659 4.340 -0.003 0.000 0.230 114 L C 1.311 178.385 176.870 0.341 0.000 1.123 114 L CA -0.446 54.580 54.840 0.310 0.000 0.900 114 L CB -0.222 42.093 42.059 0.428 0.000 1.146 114 L HN 0.089 nan 8.230 nan 0.000 0.484 115 A N 0.579 123.480 122.820 0.136 0.000 2.520 115 A HA 0.120 4.438 4.320 -0.003 0.000 0.235 115 A C 0.999 178.628 177.584 0.075 0.000 1.065 115 A CA 0.285 52.349 52.037 0.045 0.000 0.764 115 A CB 0.017 18.968 19.000 -0.083 0.000 1.002 115 A HN 0.502 nan 8.150 nan 0.000 0.502 116 K N -0.636 119.771 120.400 0.012 0.000 3.339 116 K HA -0.232 4.087 4.320 -0.003 0.000 0.299 116 K C -0.430 175.987 176.600 -0.306 0.000 1.270 116 K CA 2.008 58.215 56.287 -0.134 0.000 0.875 116 K CB -1.838 30.553 32.500 -0.181 0.000 1.298 116 K HN 0.794 nan 8.250 nan 0.000 0.485 117 Y N -3.488 116.876 120.300 0.108 0.000 2.580 117 Y HA 0.039 4.587 4.550 -0.003 0.000 0.290 117 Y C 1.556 177.533 175.900 0.128 0.000 0.981 117 Y CA -0.702 57.452 58.100 0.090 0.000 1.120 117 Y CB 0.089 38.594 38.460 0.076 0.000 1.415 117 Y HN 0.303 nan 8.280 nan 0.000 0.588 118 W N 2.482 123.840 121.300 0.098 0.000 2.313 118 W HA -0.276 4.382 4.660 -0.003 0.000 0.293 118 W C 0.919 177.457 176.519 0.031 0.000 1.216 118 W CA 2.295 59.670 57.345 0.051 0.000 1.223 118 W CB 0.025 29.492 29.460 0.012 0.000 1.138 118 W HN 0.204 nan 8.180 nan 0.000 0.535 119 D N 0.456 120.927 120.400 0.117 0.000 2.119 119 D HA -0.234 4.404 4.640 -0.003 0.000 0.199 119 D C 1.725 177.988 176.300 -0.061 0.000 0.987 119 D CA 2.260 56.268 54.000 0.012 0.000 0.858 119 D CB -0.978 39.842 40.800 0.033 0.000 1.008 119 D HN 0.314 nan 8.370 nan 0.000 0.450 120 D N 0.786 121.176 120.400 -0.016 0.000 2.392 120 D HA -0.087 4.551 4.640 -0.003 0.000 0.228 120 D C 1.952 178.204 176.300 -0.080 0.000 1.003 120 D CA 0.258 54.238 54.000 -0.033 0.000 0.917 120 D CB -0.059 40.746 40.800 0.009 0.000 0.890 120 D HN 0.109 nan 8.370 nan 0.000 0.532 121 V N 0.576 120.412 119.914 -0.130 0.000 2.300 121 V HA -0.205 3.913 4.120 -0.003 0.000 0.241 121 V C 2.915 178.791 176.094 -0.364 0.000 1.034 121 V CA 1.158 63.318 62.300 -0.234 0.000 1.021 121 V CB -0.554 31.115 31.823 -0.257 0.000 0.662 121 V HN 0.363 nan 8.190 nan 0.000 0.458 122 C N 0.033 119.010 119.300 -0.538 0.000 2.411 122 C HA -0.177 4.282 4.460 -0.003 0.000 0.279 122 C C 2.938 177.781 174.990 -0.245 0.000 1.288 122 C CA 1.851 60.582 59.018 -0.479 0.000 1.764 122 C CB -1.235 26.223 27.740 -0.471 0.000 1.974 122 C HN 0.665 nan 8.230 nan 0.000 0.498 123 T N 0.130 114.575 114.554 -0.181 0.000 2.668 123 T HA -0.097 4.252 4.350 -0.003 0.000 0.258 123 T C 0.880 175.519 174.700 -0.102 0.000 1.051 123 T CA 1.053 63.086 62.100 -0.111 0.000 1.155 123 T CB -0.126 68.695 68.868 -0.078 0.000 0.864 123 T HN 0.558 nan 8.240 nan 0.000 0.413 124 K N 1.891 122.228 120.400 -0.105 0.000 2.265 124 K HA 0.468 4.786 4.320 -0.003 0.000 0.242 124 K C -0.377 176.156 176.600 -0.112 0.000 1.137 124 K CA -0.100 56.133 56.287 -0.091 0.000 1.082 124 K CB 0.661 33.117 32.500 -0.072 0.000 1.731 124 K HN 0.138 nan 8.250 nan 0.000 0.392 125 T N 0.583 115.067 114.554 -0.116 0.000 2.632 125 T HA 0.438 4.786 4.350 -0.003 0.000 0.290 125 T C -2.137 172.501 174.700 -0.103 0.000 1.899 125 T CA -0.759 61.267 62.100 -0.122 0.000 0.946 125 T CB 0.960 69.725 68.868 -0.172 0.000 2.024 125 T HN 0.473 nan 8.240 nan 0.000 0.471 126 M N 2.336 121.883 119.600 -0.090 0.000 2.342 126 M HA 0.483 4.961 4.480 -0.003 0.000 0.276 126 M C -1.611 174.666 176.300 -0.039 0.000 1.054 126 M CA -0.595 54.669 55.300 -0.059 0.000 0.930 126 M CB 1.439 34.012 32.600 -0.044 0.000 1.929 126 M HN 0.482 nan 8.290 nan 0.000 0.492 127 V N 6.000 125.902 119.914 -0.021 0.000 2.740 127 V HA 0.221 4.339 4.120 -0.003 0.000 0.303 127 V C -1.764 174.335 176.094 0.009 0.000 1.054 127 V CA -0.524 61.779 62.300 0.005 0.000 1.106 127 V CB 0.541 32.377 31.823 0.023 0.000 0.957 127 V HN 0.726 nan 8.190 nan 0.000 0.486 128 P HA 0.045 nan 4.420 nan 0.000 0.269 128 P C -0.543 176.770 177.300 0.022 0.000 1.211 128 P CA 0.023 63.140 63.100 0.029 0.000 0.781 128 P CB 0.199 31.929 31.700 0.049 0.000 0.877 129 S N 1.833 117.543 115.700 0.018 0.000 2.695 129 S HA 0.223 4.691 4.470 -0.003 0.000 0.275 129 S C 1.198 175.801 174.600 0.005 0.000 1.203 129 S CA -0.664 57.542 58.200 0.010 0.000 1.061 129 S CB -0.277 62.927 63.200 0.006 0.000 1.152 129 S HN 0.575 nan 8.310 nan 0.000 0.495 130 M N 1.594 121.199 119.600 0.009 0.000 2.449 130 M HA -0.438 4.040 4.480 -0.003 0.000 0.270 130 M C 1.650 177.945 176.300 -0.009 0.000 0.687 130 M CA 2.816 58.119 55.300 0.005 0.000 0.873 130 M CB -0.814 31.790 32.600 0.006 0.000 1.658 130 M HN 0.717 nan 8.290 nan 0.000 0.433 131 E N -0.289 119.901 120.200 -0.017 0.000 2.058 131 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 131 E C 1.738 178.304 176.600 -0.057 0.000 0.997 131 E CA 1.464 57.843 56.400 -0.035 0.000 0.801 131 E CB -0.552 29.130 29.700 -0.030 0.000 0.746 131 E HN 0.631 nan 8.360 nan 0.000 0.450 132 R N 1.035 121.507 120.500 -0.048 0.000 2.310 132 R HA 0.062 4.400 4.340 -0.003 0.000 0.202 132 R C 2.105 178.356 176.300 -0.082 0.000 0.933 132 R CA 0.155 56.208 56.100 -0.079 0.000 1.054 132 R CB -0.184 30.092 30.300 -0.040 0.000 0.985 132 R HN 0.311 nan 8.270 nan 0.000 0.489 133 R N -0.087 120.395 120.500 -0.031 0.000 2.235 133 R HA -0.015 4.323 4.340 -0.003 0.000 0.213 133 R C -0.111 176.219 176.300 0.050 0.000 1.059 133 R CA 1.272 57.390 56.100 0.030 0.000 0.997 133 R CB 0.169 30.491 30.300 0.036 0.000 0.884 133 R HN -0.119 nan 8.270 nan 0.000 0.462 134 D N -0.046 120.329 120.400 -0.041 0.000 2.469 134 D HA 0.150 4.788 4.640 -0.003 0.000 0.215 134 D C 0.468 176.676 176.300 -0.153 0.000 1.154 134 D CA 0.611 54.614 54.000 0.004 0.000 0.832 134 D CB 1.036 41.840 40.800 0.006 0.000 1.008 134 D HN 0.429 nan 8.370 nan 0.000 0.506 135 G N 1.618 110.077 108.800 -0.568 0.000 2.321 135 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.287 135 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.287 135 G C 0.175 174.905 174.900 -0.283 0.000 1.018 135 G CA 0.049 44.561 45.100 -0.980 0.000 0.855 135 G HN 0.351 nan 8.290 nan 0.000 0.507 136 L N 0.831 121.974 121.223 -0.135 0.000 2.278 136 L HA 0.624 4.962 4.340 -0.003 0.000 0.287 136 L C 0.591 177.429 176.870 -0.054 0.000 1.072 136 L CA 0.175 54.984 54.840 -0.052 0.000 0.819 136 L CB 1.503 43.364 42.059 -0.330 0.000 1.176 136 L HN 0.303 nan 8.230 nan 0.000 0.435 137 S N 2.164 117.914 115.700 0.083 0.000 2.565 137 S HA 0.730 5.198 4.470 -0.003 0.000 0.269 137 S C -0.531 174.135 174.600 0.110 0.000 1.153 137 S CA -0.344 57.875 58.200 0.033 0.000 0.835 137 S CB 1.650 64.842 63.200 -0.013 0.000 1.122 137 S HN 0.631 nan 8.310 nan 0.000 0.462 138 G N 1.098 109.924 108.800 0.044 0.000 2.451 138 G HA2 0.658 4.617 3.960 -0.003 0.000 0.303 138 G HA3 0.658 4.617 3.960 -0.003 0.000 0.303 138 G C -1.356 173.549 174.900 0.009 0.000 1.166 138 G CA -0.666 44.468 45.100 0.056 0.000 0.884 138 G HN 0.734 nan 8.290 nan 0.000 0.514 139 L N 2.285 123.496 121.223 -0.020 0.000 2.345 139 L HA 0.280 4.618 4.340 -0.003 0.000 0.274 139 L C -0.062 176.813 176.870 0.007 0.000 0.999 139 L CA -0.977 53.795 54.840 -0.112 0.000 0.849 139 L CB 1.477 43.285 42.059 -0.417 0.000 1.220 139 L HN 0.286 nan 8.230 nan 0.000 0.422 140 I N 2.786 123.408 120.570 0.086 0.000 2.948 140 I HA -0.140 4.028 4.170 -0.003 0.000 0.303 140 I C 0.741 176.963 176.117 0.176 0.000 1.224 140 I CA 0.601 61.974 61.300 0.123 0.000 1.442 140 I CB -0.059 38.016 38.000 0.125 0.000 1.328 140 I HN 0.652 nan 8.210 nan 0.000 0.578 141 N N 6.531 125.318 118.700 0.144 0.000 2.444 141 N HA 0.236 4.974 4.740 -0.003 0.000 0.271 141 N C -0.253 175.337 175.510 0.133 0.000 1.069 141 N CA -0.129 53.017 53.050 0.160 0.000 0.965 141 N CB 0.951 39.528 38.487 0.150 0.000 1.092 141 N HN 0.469 nan 8.380 nan 0.000 0.476 142 M N 1.990 121.670 119.600 0.133 0.000 2.692 142 M HA 0.290 4.768 4.480 -0.003 0.000 0.372 142 M C 0.371 176.708 176.300 0.061 0.000 1.192 142 M CA -0.360 54.986 55.300 0.075 0.000 0.928 142 M CB 0.912 33.532 32.600 0.032 0.000 1.366 142 M HN 0.664 nan 8.290 nan 0.000 0.517 143 G N 0.630 109.483 108.800 0.088 0.000 2.720 143 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.207 143 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.207 143 G C 0.115 175.090 174.900 0.125 0.000 1.068 143 G CA -0.189 44.961 45.100 0.084 0.000 1.077 143 G HN 0.278 nan 8.290 nan 0.000 0.597 144 S N -0.810 114.982 115.700 0.153 0.000 3.628 144 S HA -0.216 4.252 4.470 -0.003 0.000 0.373 144 S C 1.552 176.344 174.600 0.319 0.000 0.968 144 S CA 2.217 60.549 58.200 0.219 0.000 1.215 144 S CB -1.299 62.003 63.200 0.170 0.000 0.912 144 S HN 2.469 nan 8.310 nan 0.000 0.495 145 T N -2.520 112.178 114.554 0.240 0.000 3.186 145 T HA 0.242 4.590 4.350 -0.003 0.000 0.257 145 T C 1.772 176.524 174.700 0.086 0.000 1.029 145 T CA 0.387 62.573 62.100 0.144 0.000 0.916 145 T CB -0.694 68.249 68.868 0.126 0.000 1.041 145 T HN 0.888 nan 8.240 nan 0.000 0.562 146 C N 0.462 119.891 119.300 0.215 0.000 2.514 146 C HA 0.298 4.756 4.460 -0.003 0.000 0.271 146 C C 2.156 177.261 174.990 0.192 0.000 1.399 146 C CA -0.579 58.542 59.018 0.172 0.000 1.765 146 C CB -2.264 25.576 27.740 0.167 0.000 1.893 146 C HN 0.674 nan 8.230 nan 0.000 0.531 147 F N 0.971 121.014 119.950 0.154 0.000 2.604 147 F HA 0.290 4.818 4.527 0.002 0.000 0.298 147 F C 1.884 177.616 175.800 -0.113 0.000 1.131 147 F CA 0.702 58.688 58.000 -0.022 0.000 1.457 147 F CB -0.678 38.371 39.000 0.082 0.000 1.095 147 F HN 0.133 nan 8.300 nan 0.000 0.574 148 M N -0.375 118.699 119.600 -0.877 0.000 2.940 148 M HA 0.056 4.534 4.480 -0.003 0.000 0.248 148 M C 2.476 178.697 176.300 -0.132 0.000 1.379 148 M CA 0.798 55.598 55.300 -0.833 0.000 1.262 148 M CB -0.622 31.130 32.600 -1.414 0.000 1.201 148 M HN 0.160 nan 8.290 nan 0.000 0.553 149 S N 1.140 116.755 115.700 -0.143 0.000 2.378 149 S HA -0.218 4.250 4.470 -0.003 0.000 0.229 149 S C 2.054 176.592 174.600 -0.104 0.000 1.052 149 S CA 2.551 60.641 58.200 -0.183 0.000 1.084 149 S CB -0.469 62.649 63.200 -0.137 0.000 0.950 149 S HN 0.592 nan 8.310 nan 0.000 0.440 150 S N 0.554 116.241 115.700 -0.021 0.000 2.423 150 S HA 0.021 4.489 4.470 -0.003 0.000 0.231 150 S C 1.819 176.426 174.600 0.012 0.000 1.014 150 S CA 0.939 59.152 58.200 0.022 0.000 0.965 150 S CB -0.454 62.817 63.200 0.119 0.000 0.785 150 S HN 0.504 nan 8.310 nan 0.000 0.495 151 I N 1.600 122.211 120.570 0.069 0.000 2.480 151 I HA 0.101 4.269 4.170 -0.003 0.000 0.251 151 I C 2.347 178.520 176.117 0.093 0.000 1.124 151 I CA 0.555 61.941 61.300 0.144 0.000 1.444 151 I CB -1.118 37.102 38.000 0.367 0.000 1.098 151 I HN 0.337 nan 8.210 nan 0.000 0.428 152 L N 0.040 121.314 121.223 0.085 0.000 2.012 152 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 152 L C 2.643 179.444 176.870 -0.115 0.000 1.073 152 L CA 1.279 56.115 54.840 -0.006 0.000 0.748 152 L CB -0.816 41.233 42.059 -0.018 0.000 0.891 152 L HN 0.264 nan 8.230 nan 0.000 0.431 153 Q N -0.520 119.161 119.800 -0.198 0.000 2.152 153 Q HA -0.242 4.096 4.340 -0.003 0.000 0.206 153 Q C 2.435 178.293 176.000 -0.236 0.000 0.985 153 Q CA 1.812 57.418 55.803 -0.328 0.000 0.863 153 Q CB -0.811 27.480 28.738 -0.745 0.000 0.904 153 Q HN 0.588 nan 8.270 nan 0.000 0.422 154 C N 0.398 119.542 119.300 -0.260 0.000 2.435 154 C HA -0.043 4.415 4.460 -0.003 0.000 0.279 154 C C 2.653 177.470 174.990 -0.287 0.000 1.321 154 C CA 0.178 58.965 59.018 -0.384 0.000 1.752 154 C CB -1.003 26.291 27.740 -0.743 0.000 1.959 154 C HN 0.475 nan 8.230 nan 0.000 0.500 155 L N 0.295 121.432 121.223 -0.145 0.000 2.102 155 L HA 0.070 4.408 4.340 -0.003 0.000 0.202 155 L C 2.148 178.993 176.870 -0.041 0.000 1.076 155 L CA 1.780 56.582 54.840 -0.064 0.000 0.761 155 L CB -0.873 41.098 42.059 -0.146 0.000 0.921 155 L HN 0.191 nan 8.230 nan 0.000 0.444 156 I N -0.015 120.518 120.570 -0.061 0.000 2.850 156 I HA -0.240 3.928 4.170 -0.003 0.000 0.266 156 I C 1.666 177.746 176.117 -0.063 0.000 1.257 156 I CA 1.099 62.405 61.300 0.010 0.000 1.465 156 I CB -0.346 37.618 38.000 -0.061 0.000 1.091 156 I HN 0.297 nan 8.210 nan 0.000 0.467 157 H N -0.949 118.154 119.070 0.055 0.000 2.512 157 H HA 0.289 4.843 4.556 -0.003 0.000 0.276 157 H C 0.156 175.537 175.328 0.088 0.000 1.126 157 H CA -0.182 55.917 56.048 0.085 0.000 1.060 157 H CB 0.090 29.856 29.762 0.007 0.000 1.646 157 H HN 0.238 nan 8.280 nan 0.000 0.571 158 N N 2.102 120.926 118.700 0.207 0.000 2.422 158 N HA 0.064 4.802 4.740 -0.003 0.000 0.266 158 N C -1.985 173.669 175.510 0.240 0.000 1.007 158 N CA -1.713 51.482 53.050 0.242 0.000 0.941 158 N CB 2.302 40.984 38.487 0.325 0.000 1.115 158 N HN -0.071 nan 8.380 nan 0.000 0.492 159 P HA -0.163 nan 4.420 nan 0.000 0.215 159 P C 0.623 177.884 177.300 -0.064 0.000 1.163 159 P CA 1.576 64.677 63.100 0.002 0.000 0.894 159 P CB 0.025 31.672 31.700 -0.088 0.000 0.791 160 Y N -2.384 117.958 120.300 0.070 0.000 2.181 160 Y HA -0.156 4.392 4.550 -0.003 0.000 0.288 160 Y C 2.437 178.394 175.900 0.095 0.000 1.146 160 Y CA 1.195 59.319 58.100 0.040 0.000 1.164 160 Y CB -1.379 37.060 38.460 -0.034 0.000 0.982 160 Y HN -0.099 nan 8.280 nan 0.000 0.515 161 F N 0.165 120.246 119.950 0.218 0.000 2.146 161 F HA -0.177 4.348 4.527 -0.002 0.000 0.298 161 F C 2.006 177.869 175.800 0.104 0.000 1.096 161 F CA 0.956 59.066 58.000 0.182 0.000 1.275 161 F CB -0.291 38.830 39.000 0.201 0.000 1.008 161 F HN -0.105 nan 8.300 nan 0.000 0.480 162 I N 0.575 121.184 120.570 0.064 0.000 2.163 162 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 162 I C 2.541 178.521 176.117 -0.228 0.000 1.085 162 I CA 1.539 62.751 61.300 -0.147 0.000 1.347 162 I CB -1.495 36.411 38.000 -0.157 0.000 1.044 162 I HN 0.206 nan 8.210 nan 0.000 0.408 163 R N 0.039 120.450 120.500 -0.147 0.000 2.083 163 R HA -0.251 4.087 4.340 -0.003 0.000 0.237 163 R C 2.577 178.791 176.300 -0.142 0.000 1.137 163 R CA 1.940 57.956 56.100 -0.141 0.000 0.951 163 R CB -0.412 29.819 30.300 -0.115 0.000 0.851 163 R HN 0.409 nan 8.270 nan 0.000 0.434 164 H N -0.307 118.627 119.070 -0.227 0.000 2.290 164 H HA -0.084 4.470 4.556 -0.003 0.000 0.298 164 H C 2.207 177.349 175.328 -0.309 0.000 1.087 164 H CA 2.348 58.251 56.048 -0.242 0.000 1.291 164 H CB -0.406 29.208 29.762 -0.247 0.000 1.369 164 H HN 0.186 nan 8.280 nan 0.000 0.492 165 S N -0.543 114.810 115.700 -0.578 0.000 2.353 165 S HA -0.187 4.282 4.470 -0.003 0.000 0.222 165 S C 2.198 176.595 174.600 -0.338 0.000 1.035 165 S CA 1.794 59.687 58.200 -0.512 0.000 1.025 165 S CB -0.295 62.607 63.200 -0.497 0.000 0.902 165 S HN 0.547 nan 8.310 nan 0.000 0.440 166 M N 0.800 120.220 119.600 -0.301 0.000 2.394 166 M HA 0.036 4.514 4.480 -0.003 0.000 0.264 166 M C 2.006 178.186 176.300 -0.199 0.000 1.073 166 M CA 0.696 55.855 55.300 -0.236 0.000 1.111 166 M CB -0.225 32.228 32.600 -0.245 0.000 1.401 166 M HN 0.227 nan 8.290 nan 0.000 0.448 167 S N 0.182 115.755 115.700 -0.212 0.000 2.595 167 S HA -0.076 4.392 4.470 -0.003 0.000 0.235 167 S C 0.716 175.212 174.600 -0.174 0.000 0.974 167 S CA 0.364 58.461 58.200 -0.171 0.000 0.942 167 S CB -0.124 62.986 63.200 -0.151 0.000 0.766 167 S HN 0.433 nan 8.310 nan 0.000 0.536 168 Q N -0.593 119.086 119.800 -0.202 0.000 2.422 168 Q HA -0.216 4.122 4.340 -0.003 0.000 0.245 168 Q C 0.971 176.874 176.000 -0.160 0.000 0.922 168 Q CA 0.620 56.326 55.803 -0.162 0.000 1.192 168 Q CB -2.283 26.384 28.738 -0.118 0.000 1.641 168 Q HN 0.457 nan 8.270 nan 0.000 0.552 169 I N -0.584 119.844 120.570 -0.236 0.000 2.194 169 I HA -0.279 3.889 4.170 -0.003 0.000 0.246 169 I C 2.363 178.441 176.117 -0.065 0.000 1.093 169 I CA 2.512 63.716 61.300 -0.160 0.000 1.355 169 I CB -0.998 36.880 38.000 -0.203 0.000 1.046 169 I HN 0.461 nan 8.210 nan 0.000 0.413 170 H N 0.075 119.035 119.070 -0.184 0.000 2.355 170 H HA -0.023 4.531 4.556 -0.003 0.000 0.303 170 H C 2.481 177.795 175.328 -0.024 0.000 1.061 170 H CA 1.689 57.723 56.048 -0.024 0.000 1.368 170 H CB 0.041 29.832 29.762 0.048 0.000 1.412 170 H HN 0.114 nan 8.280 nan 0.000 0.523 171 S N -0.242 115.417 115.700 -0.067 0.000 2.419 171 S HA -0.138 4.331 4.470 -0.003 0.000 0.233 171 S C 1.619 176.135 174.600 -0.140 0.000 1.016 171 S CA 1.217 59.361 58.200 -0.093 0.000 0.974 171 S CB -0.391 62.812 63.200 0.005 0.000 0.786 171 S HN 0.520 nan 8.310 nan 0.000 0.492 172 N N 2.583 121.206 118.700 -0.128 0.000 2.519 172 N HA -0.035 4.703 4.740 -0.003 0.000 0.186 172 N C -0.532 174.906 175.510 -0.119 0.000 1.062 172 N CA 0.849 53.836 53.050 -0.105 0.000 0.910 172 N CB -0.256 38.179 38.487 -0.086 0.000 0.958 172 N HN 0.709 nan 8.380 nan 0.000 0.445 173 N N -1.660 116.933 118.700 -0.180 0.000 2.679 173 N HA 0.039 4.777 4.740 -0.003 0.000 0.240 173 N C -1.456 173.901 175.510 -0.254 0.000 1.537 173 N CA -0.399 52.548 53.050 -0.171 0.000 0.793 173 N CB -0.564 37.844 38.487 -0.132 0.000 1.391 173 N HN -0.076 nan 8.380 nan 0.000 0.524 174 c N 1.538 119.977 118.600 -0.269 0.000 2.615 174 c HA 0.247 4.815 4.570 -0.003 0.000 0.503 174 c C 1.859 175.906 174.090 -0.072 0.000 1.039 174 c CA -0.389 55.798 56.329 -0.237 0.000 1.226 174 c CB -1.714 40.708 42.510 -0.147 0.000 1.447 174 c HN 0.679 nan 8.230 nan 0.000 0.572 175 K N 1.644 122.006 120.400 -0.064 0.000 2.184 175 K HA -0.206 4.112 4.320 -0.003 0.000 0.210 175 K C 1.315 177.917 176.600 0.003 0.000 1.048 175 K CA 2.040 58.309 56.287 -0.030 0.000 0.931 175 K CB -0.204 32.279 32.500 -0.028 0.000 0.718 175 K HN 0.805 nan 8.250 nan 0.000 0.465 181 K N 0.309 120.835 120.400 0.211 0.000 2.644 181 K HA 0.363 4.681 4.320 -0.003 0.000 0.198 181 K C -0.255 176.403 176.600 0.097 0.000 1.113 181 K CA -0.285 56.054 56.287 0.088 0.000 1.073 181 K CB 0.845 33.401 32.500 0.093 0.000 0.811 181 K HN 0.197 nan 8.250 nan 0.000 0.508 182 C N 1.085 120.505 119.300 0.200 0.000 2.499 182 C HA 0.300 4.758 4.460 -0.003 0.000 0.386 182 C C 1.649 176.775 174.990 0.226 0.000 1.293 182 C CA -0.864 58.290 59.018 0.226 0.000 1.884 182 C CB -1.143 26.759 27.740 0.270 0.000 2.509 182 C HN 0.677 nan 8.230 nan 0.000 0.566 183 F N 3.694 123.679 119.950 0.058 0.000 2.102 183 F HA -0.076 4.449 4.527 -0.003 0.000 0.298 183 F C 2.455 178.289 175.800 0.057 0.000 1.105 183 F CA 2.458 60.480 58.000 0.037 0.000 1.239 183 F CB -0.095 38.888 39.000 -0.028 0.000 0.991 183 F HN 0.695 nan 8.300 nan 0.000 0.474 184 S N -0.956 114.838 115.700 0.157 0.000 2.368 184 S HA -0.210 4.258 4.470 -0.003 0.000 0.224 184 S C 2.218 176.785 174.600 -0.055 0.000 1.029 184 S CA 1.297 59.450 58.200 -0.079 0.000 0.988 184 S CB -0.942 61.981 63.200 -0.461 0.000 0.838 184 S HN 0.518 nan 8.310 nan 0.000 0.462 185 c N 1.806 120.512 118.600 0.177 0.000 2.411 185 c HA -0.027 4.541 4.570 -0.003 0.000 0.279 185 c C 2.973 177.185 174.090 0.204 0.000 1.288 185 c CA 0.444 56.926 56.329 0.255 0.000 1.764 185 c CB -1.610 41.081 42.510 0.302 0.000 1.974 185 c HN 0.673 nan 8.230 nan 0.000 0.498 186 A N 0.751 123.724 122.820 0.256 0.000 1.858 186 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 186 A C 2.062 179.708 177.584 0.103 0.000 1.190 186 A CA 1.490 53.692 52.037 0.274 0.000 0.617 186 A CB -0.689 18.381 19.000 0.117 0.000 0.827 186 A HN 0.581 nan 8.150 nan 0.000 0.443 187 L N -0.555 120.670 121.223 0.003 0.000 2.081 187 L HA -0.272 4.066 4.340 -0.003 0.000 0.212 187 L C 2.070 179.048 176.870 0.181 0.000 1.080 187 L CA 1.884 56.775 54.840 0.084 0.000 0.754 187 L CB -0.810 41.335 42.059 0.143 0.000 0.893 187 L HN 0.339 nan 8.230 nan 0.000 0.433 188 D N -0.441 120.050 120.400 0.151 0.000 2.219 188 D HA -0.162 4.477 4.640 -0.003 0.000 0.205 188 D C 2.194 178.582 176.300 0.146 0.000 0.970 188 D CA 0.826 54.907 54.000 0.135 0.000 0.851 188 D CB 0.101 40.968 40.800 0.113 0.000 0.943 188 D HN 0.179 nan 8.370 nan 0.000 0.488 189 K N 0.148 120.612 120.400 0.108 0.000 2.167 189 K HA 0.006 4.324 4.320 -0.003 0.000 0.203 189 K C 1.827 178.473 176.600 0.076 0.000 1.052 189 K CA 0.572 56.886 56.287 0.045 0.000 0.956 189 K CB 0.091 32.553 32.500 -0.063 0.000 0.735 189 K HN 0.094 nan 8.250 nan 0.000 0.451 190 I N 0.460 121.098 120.570 0.113 0.000 2.142 190 I HA -0.287 3.881 4.170 -0.003 0.000 0.240 190 I C 2.086 178.294 176.117 0.151 0.000 1.078 190 I CA 1.130 62.500 61.300 0.117 0.000 1.343 190 I CB -0.359 37.707 38.000 0.110 0.000 1.046 190 I HN -0.010 nan 8.210 nan 0.000 0.405 191 V N 0.691 120.726 119.914 0.201 0.000 2.287 191 V HA -0.352 3.766 4.120 -0.003 0.000 0.248 191 V C 2.582 178.854 176.094 0.297 0.000 1.053 191 V CA 2.358 64.821 62.300 0.273 0.000 1.027 191 V CB -1.113 30.818 31.823 0.179 0.000 0.646 191 V HN 0.509 nan 8.190 nan 0.000 0.447 192 H N 1.523 120.651 119.070 0.097 0.000 2.289 192 H HA -0.173 4.381 4.556 -0.003 0.000 0.296 192 H C 1.740 177.106 175.328 0.063 0.000 1.091 192 H CA 2.147 58.232 56.048 0.062 0.000 1.274 192 H CB -0.172 29.603 29.762 0.023 0.000 1.364 192 H HN 0.559 nan 8.280 nan 0.000 0.490 193 E N 0.040 120.391 120.200 0.250 0.000 2.303 193 E HA 0.050 4.398 4.350 -0.003 0.000 0.211 193 E C 0.785 177.435 176.600 0.084 0.000 1.223 193 E CA -0.282 56.194 56.400 0.126 0.000 1.344 193 E CB 0.471 30.170 29.700 -0.001 0.000 1.299 193 E HN 0.257 nan 8.360 nan 0.000 0.441 194 L N -1.384 119.899 121.223 0.100 0.000 3.195 194 L HA 0.122 4.460 4.340 -0.003 0.000 0.290 194 L C 0.390 177.145 176.870 -0.191 0.000 1.092 194 L CA 0.758 55.569 54.840 -0.047 0.000 1.094 194 L CB 0.244 42.274 42.059 -0.049 0.000 1.743 194 L HN 0.229 nan 8.230 nan 0.000 0.579 195 Y N -0.754 119.553 120.300 0.011 0.000 2.430 195 Y HA 0.524 5.072 4.550 -0.003 0.000 0.248 195 Y C 1.364 177.258 175.900 -0.011 0.000 1.108 195 Y CA 0.408 58.501 58.100 -0.012 0.000 1.264 195 Y CB 1.193 39.633 38.460 -0.033 0.000 1.172 195 Y HN 0.107 nan 8.280 nan 0.000 0.520 196 G N -0.266 108.620 108.800 0.143 0.000 3.137 196 G HA2 0.705 4.663 3.960 -0.003 0.000 0.196 196 G HA3 0.705 4.663 3.960 -0.003 0.000 0.196 196 G C -1.500 173.470 174.900 0.118 0.000 1.135 196 G CA -0.283 44.865 45.100 0.081 0.000 0.803 196 G HN 0.057 nan 8.290 nan 0.000 0.619 197 A N -0.766 122.145 122.820 0.151 0.000 2.408 197 A HA 0.734 5.053 4.320 -0.003 0.000 0.295 197 A C -1.502 176.265 177.584 0.304 0.000 1.040 197 A CA -0.300 51.834 52.037 0.162 0.000 0.707 197 A CB 1.820 20.867 19.000 0.077 0.000 1.235 197 A HN 1.041 nan 8.150 nan 0.000 0.418 210 T N 3.186 117.751 114.554 0.019 0.000 2.576 210 T HA 0.051 4.400 4.350 -0.003 0.000 0.251 210 T C 0.488 175.202 174.700 0.023 0.000 1.050 210 T CA 0.814 62.930 62.100 0.027 0.000 1.286 210 T CB -0.919 67.966 68.868 0.030 0.000 1.028 210 T HN 0.418 nan 8.240 nan 0.000 0.509 211 N N 2.734 121.448 118.700 0.024 0.000 1.828 211 N HA 0.170 4.908 4.740 -0.003 0.000 0.179 211 N C 0.362 175.887 175.510 0.025 0.000 1.289 211 N CA -0.583 52.478 53.050 0.018 0.000 1.010 211 N CB 0.438 38.931 38.487 0.009 0.000 1.248 211 N HN 0.388 nan 8.380 nan 0.000 0.352 212 R N 1.639 122.151 120.500 0.019 0.000 3.072 212 R HA -0.016 4.322 4.340 -0.003 0.000 0.220 212 R C 0.273 176.602 176.300 0.048 0.000 1.627 212 R CA 0.565 56.678 56.100 0.022 0.000 1.079 212 R CB -0.033 30.271 30.300 0.007 0.000 1.217 212 R HN 0.397 nan 8.270 nan 0.000 0.615 213 Q N -0.820 119.025 119.800 0.073 0.000 2.123 213 Q HA 0.019 4.358 4.340 -0.003 0.000 0.244 213 Q C 1.325 177.414 176.000 0.149 0.000 0.769 213 Q CA 0.227 56.117 55.803 0.146 0.000 0.938 213 Q CB 0.492 29.320 28.738 0.149 0.000 1.170 213 Q HN 0.386 nan 8.270 nan 0.000 0.469 214 T N 1.258 115.858 114.554 0.077 0.000 2.620 214 T HA -0.207 4.141 4.350 -0.003 0.000 0.267 214 T C 1.788 176.537 174.700 0.081 0.000 1.044 214 T CA 2.114 64.244 62.100 0.049 0.000 1.161 214 T CB -0.490 68.374 68.868 -0.007 0.000 0.862 214 T HN 0.537 nan 8.240 nan 0.000 0.438 215 G N 0.164 109.016 108.800 0.087 0.000 2.443 215 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.219 215 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.219 215 G C 1.321 176.362 174.900 0.234 0.000 1.131 215 G CA 0.257 45.435 45.100 0.130 0.000 0.775 215 G HN 0.458 nan 8.290 nan 0.000 0.547 216 F N 1.483 121.465 119.950 0.053 0.000 2.186 216 F HA 0.109 4.634 4.527 -0.004 0.000 0.299 216 F C 2.313 178.141 175.800 0.046 0.000 1.090 216 F CA 0.398 58.422 58.000 0.039 0.000 1.307 216 F CB -0.231 38.783 39.000 0.023 0.000 1.019 216 F HN 0.107 nan 8.300 nan 0.000 0.489 217 I N -0.928 119.604 120.570 -0.062 0.000 2.179 217 I HA -0.329 3.839 4.170 -0.003 0.000 0.242 217 I C 2.287 178.376 176.117 -0.046 0.000 1.088 217 I CA 1.641 62.856 61.300 -0.142 0.000 1.357 217 I CB -0.854 37.126 38.000 -0.033 0.000 1.051 217 I HN 0.157 nan 8.210 nan 0.000 0.409 218 Y N 1.315 121.580 120.300 -0.058 0.000 2.241 218 Y HA -0.282 4.266 4.550 -0.002 0.000 0.286 218 Y C 2.257 178.145 175.900 -0.021 0.000 1.166 218 Y CA 1.589 59.673 58.100 -0.026 0.000 1.203 218 Y CB -0.166 38.288 38.460 -0.010 0.000 0.977 218 Y HN 0.137 nan 8.280 nan 0.000 0.529 219 L N -0.954 120.233 121.223 -0.059 0.000 2.109 219 L HA -0.131 4.208 4.340 -0.003 0.000 0.207 219 L C 2.111 178.942 176.870 -0.065 0.000 1.086 219 L CA 1.024 55.782 54.840 -0.137 0.000 0.760 219 L CB -0.272 41.753 42.059 -0.056 0.000 0.910 219 L HN 0.299 nan 8.230 nan 0.000 0.437 220 L N -0.623 120.509 121.223 -0.151 0.000 1.994 220 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 220 L C 2.502 179.375 176.870 0.004 0.000 1.071 220 L CA 1.938 56.716 54.840 -0.103 0.000 0.745 220 L CB -1.022 40.900 42.059 -0.229 0.000 0.892 220 L HN 0.240 nan 8.230 nan 0.000 0.431 221 T N -1.135 113.387 114.554 -0.055 0.000 2.778 221 T HA -0.221 4.127 4.350 -0.003 0.000 0.269 221 T C 1.950 176.682 174.700 0.053 0.000 1.050 221 T CA 1.529 63.617 62.100 -0.019 0.000 1.137 221 T CB -0.433 68.395 68.868 -0.066 0.000 0.860 221 T HN 0.402 nan 8.240 nan 0.000 0.468 222 C N 1.306 120.578 119.300 -0.046 0.000 2.486 222 C HA 0.292 4.750 4.460 -0.003 0.000 0.279 222 C C 3.239 178.384 174.990 0.259 0.000 1.302 222 C CA 0.007 59.049 59.018 0.041 0.000 1.720 222 C CB -1.339 26.348 27.740 -0.089 0.000 2.030 222 C HN 0.652 nan 8.230 nan 0.000 0.490 223 A N -0.529 122.492 122.820 0.336 0.000 1.978 223 A HA -0.280 4.038 4.320 -0.003 0.000 0.220 223 A C 1.911 179.628 177.584 0.221 0.000 1.170 223 A CA 1.752 54.016 52.037 0.377 0.000 0.636 223 A CB -0.942 18.264 19.000 0.344 0.000 0.810 223 A HN 0.818 nan 8.150 nan 0.000 0.448 224 W N 0.741 122.071 121.300 0.050 0.000 2.379 224 W HA -0.129 4.529 4.660 -0.004 0.000 0.307 224 W C 1.909 178.447 176.519 0.031 0.000 1.200 224 W CA 1.935 59.291 57.345 0.019 0.000 1.297 224 W CB -0.089 29.370 29.460 -0.002 0.000 1.140 224 W HN 0.189 nan 8.180 nan 0.000 0.507 225 K N -0.193 120.262 120.400 0.092 0.000 2.360 225 K HA -0.170 4.148 4.320 -0.003 0.000 0.201 225 K C 1.534 177.996 176.600 -0.230 0.000 1.046 225 K CA 1.527 57.705 56.287 -0.182 0.000 0.940 225 K CB -0.242 32.328 32.500 0.116 0.000 0.748 225 K HN 0.377 nan 8.250 nan 0.000 0.465 226 I N -0.165 120.337 120.570 -0.114 0.000 3.196 226 I HA -0.097 4.071 4.170 -0.003 0.000 0.248 226 I C 0.625 176.681 176.117 -0.101 0.000 1.105 226 I CA -0.136 61.138 61.300 -0.043 0.000 1.482 226 I CB -0.592 37.493 38.000 0.141 0.000 1.400 226 I HN 0.255 nan 8.210 nan 0.000 0.464 236 Q N 0.937 120.449 119.800 -0.479 0.000 2.652 236 Q HA 0.076 4.414 4.340 -0.003 0.000 0.211 236 Q C -0.457 175.549 176.000 0.009 0.000 0.858 236 Q CA 0.510 56.186 55.803 -0.211 0.000 0.895 236 Q CB 0.561 29.201 28.738 -0.163 0.000 1.194 236 Q HN 0.108 nan 8.270 nan 0.000 0.645 237 D N 0.353 120.792 120.400 0.065 0.000 2.425 237 D HA 0.226 4.864 4.640 -0.003 0.000 0.247 237 D C 0.363 176.878 176.300 0.359 0.000 1.147 237 D CA 0.640 54.843 54.000 0.339 0.000 0.879 237 D CB 1.457 42.468 40.800 0.351 0.000 1.179 237 D HN 0.351 nan 8.370 nan 0.000 0.456 238 A N 3.274 126.298 122.820 0.340 0.000 1.984 238 A HA -0.099 4.219 4.320 -0.003 0.000 0.214 238 A C 1.818 179.623 177.584 0.369 0.000 1.173 238 A CA 0.911 53.060 52.037 0.186 0.000 0.673 238 A CB -0.618 18.084 19.000 -0.496 0.000 0.830 238 A HN 0.827 nan 8.150 nan 0.000 0.453 239 H N 0.424 119.659 119.070 0.276 0.000 2.489 239 H HA -0.037 4.517 4.556 -0.004 0.000 0.293 239 H C 1.685 177.168 175.328 0.257 0.000 1.066 239 H CA 1.680 57.830 56.048 0.171 0.000 1.305 239 H CB 0.167 29.942 29.762 0.022 0.000 1.386 239 H HN 0.445 nan 8.280 nan 0.000 0.551 240 E N -0.556 119.782 120.200 0.229 0.000 2.107 240 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 240 E C 1.719 178.470 176.600 0.252 0.000 0.982 240 E CA 0.587 57.084 56.400 0.162 0.000 0.809 240 E CB -0.343 29.483 29.700 0.210 0.000 0.756 240 E HN 0.506 nan 8.360 nan 0.000 0.459 241 F N 1.020 121.110 119.950 0.234 0.000 2.293 241 F HA -0.079 4.446 4.527 -0.003 0.000 0.297 241 F C 2.105 178.046 175.800 0.235 0.000 1.089 241 F CA 0.731 58.889 58.000 0.264 0.000 1.377 241 F CB -0.217 38.949 39.000 0.277 0.000 1.051 241 F HN 0.101 nan 8.300 nan 0.000 0.511 242 W N 1.472 122.743 121.300 -0.049 0.000 2.315 242 W HA -0.300 4.357 4.660 -0.005 0.000 0.323 242 W C 1.979 178.327 176.519 -0.284 0.000 1.233 242 W CA 2.204 59.425 57.345 -0.206 0.000 1.267 242 W CB -0.646 28.731 29.460 -0.138 0.000 1.160 242 W HN 0.123 nan 8.180 nan 0.000 0.474 243 Q N -0.811 118.853 119.800 -0.228 0.000 2.226 243 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 243 Q C 2.067 177.889 176.000 -0.295 0.000 0.975 243 Q CA 1.786 57.395 55.803 -0.324 0.000 0.866 243 Q CB -0.572 28.035 28.738 -0.217 0.000 0.915 243 Q HN 0.348 nan 8.270 nan 0.000 0.440 244 F N 0.944 120.685 119.950 -0.349 0.000 2.163 244 F HA -0.170 4.356 4.527 -0.002 0.000 0.297 244 F C 1.782 177.238 175.800 -0.574 0.000 1.094 244 F CA 0.812 58.587 58.000 -0.375 0.000 1.290 244 F CB 0.033 38.904 39.000 -0.215 0.000 1.017 244 F HN -0.061 nan 8.300 nan 0.000 0.483 245 I N 0.473 120.659 120.570 -0.639 0.000 2.076 245 I HA -0.321 3.847 4.170 -0.003 0.000 0.237 245 I C 2.455 178.192 176.117 -0.633 0.000 1.059 245 I CA 1.124 62.054 61.300 -0.616 0.000 1.317 245 I CB -1.315 36.303 38.000 -0.637 0.000 1.037 245 I HN 0.119 nan 8.210 nan 0.000 0.398 246 I N 1.225 121.329 120.570 -0.776 0.000 2.094 246 I HA -0.432 3.736 4.170 -0.003 0.000 0.236 246 I C 2.477 178.316 176.117 -0.464 0.000 1.016 246 I CA 1.727 62.619 61.300 -0.680 0.000 1.294 246 I CB -1.771 35.777 38.000 -0.754 0.000 1.006 246 I HN 0.465 nan 8.210 nan 0.000 0.397 247 N N 0.071 118.491 118.700 -0.467 0.000 2.132 247 N HA -0.250 4.488 4.740 -0.003 0.000 0.191 247 N C 1.730 177.058 175.510 -0.303 0.000 1.015 247 N CA 1.393 54.229 53.050 -0.357 0.000 0.864 247 N CB 0.139 38.410 38.487 -0.360 0.000 1.006 247 N HN 0.478 nan 8.380 nan 0.000 0.430 248 Q N 0.606 120.113 119.800 -0.487 0.000 2.020 248 Q HA -0.044 4.294 4.340 -0.003 0.000 0.198 248 Q C 2.339 178.278 176.000 -0.103 0.000 0.974 248 Q CA 0.439 56.011 55.803 -0.385 0.000 0.829 248 Q CB -0.370 27.943 28.738 -0.708 0.000 0.894 248 Q HN 0.446 nan 8.270 nan 0.000 0.433 249 I N 0.727 121.249 120.570 -0.081 0.000 2.113 249 I HA -0.348 3.820 4.170 -0.003 0.000 0.242 249 I C 2.433 178.591 176.117 0.069 0.000 1.057 249 I CA 2.104 63.410 61.300 0.009 0.000 1.314 249 I CB -1.278 36.707 38.000 -0.024 0.000 1.022 249 I HN 0.380 nan 8.210 nan 0.000 0.408 250 H N 0.432 119.461 119.070 -0.069 0.000 2.423 250 H HA -0.181 4.374 4.556 -0.003 0.000 0.297 250 H C 2.357 177.748 175.328 0.106 0.000 1.075 250 H CA 1.899 57.951 56.048 0.007 0.000 1.342 250 H CB 0.054 29.793 29.762 -0.037 0.000 1.395 250 H HN 0.382 nan 8.280 nan 0.000 0.530 251 Q N 0.168 120.064 119.800 0.159 0.000 2.083 251 Q HA -0.118 4.221 4.340 -0.003 0.000 0.198 251 Q C 2.298 178.341 176.000 0.072 0.000 0.969 251 Q CA 1.556 57.427 55.803 0.113 0.000 0.838 251 Q CB 0.046 28.813 28.738 0.049 0.000 0.900 251 Q HN 0.626 nan 8.270 nan 0.000 0.436 252 S N -0.665 115.099 115.700 0.106 0.000 2.481 252 S HA -0.154 4.314 4.470 -0.003 0.000 0.231 252 S C 1.684 176.388 174.600 0.173 0.000 0.996 252 S CA 0.593 58.887 58.200 0.157 0.000 0.942 252 S CB -0.506 62.844 63.200 0.250 0.000 0.768 252 S HN 0.592 nan 8.310 nan 0.000 0.520 253 Y N 2.376 122.696 120.300 0.033 0.000 2.263 253 Y HA 0.056 4.604 4.550 -0.003 0.000 0.292 253 Y C 2.034 177.899 175.900 -0.059 0.000 1.130 253 Y CA 1.092 59.194 58.100 0.003 0.000 1.179 253 Y CB -0.233 38.194 38.460 -0.055 0.000 0.998 253 Y HN 0.142 nan 8.280 nan 0.000 0.532 254 V N 0.961 120.850 119.914 -0.042 0.000 3.041 254 V HA -0.232 3.886 4.120 -0.003 0.000 0.260 254 V C 2.077 178.104 176.094 -0.113 0.000 1.105 254 V CA 1.420 63.657 62.300 -0.105 0.000 1.125 254 V CB -0.489 31.311 31.823 -0.039 0.000 0.730 254 V HN 0.460 nan 8.190 nan 0.000 0.479 255 L N -0.084 121.095 121.223 -0.074 0.000 2.209 255 L HA -0.039 4.299 4.340 -0.003 0.000 0.207 255 L C 2.313 179.124 176.870 -0.098 0.000 1.094 255 L CA 1.502 56.308 54.840 -0.057 0.000 0.790 255 L CB -0.710 41.343 42.059 -0.010 0.000 0.932 255 L HN 0.356 nan 8.230 nan 0.000 0.447 256 D N 0.965 121.277 120.400 -0.147 0.000 2.123 256 D HA -0.128 4.510 4.640 -0.003 0.000 0.196 256 D C 0.984 177.156 176.300 -0.213 0.000 0.992 256 D CA 0.725 54.615 54.000 -0.183 0.000 0.833 256 D CB -0.115 40.553 40.800 -0.219 0.000 0.954 256 D HN 0.102 nan 8.370 nan 0.000 0.455 257 L N 0.711 121.755 121.223 -0.298 0.000 2.525 257 L HA 0.124 4.462 4.340 -0.003 0.000 0.278 257 L C -1.255 175.535 176.870 -0.132 0.000 1.218 257 L CA -0.950 53.748 54.840 -0.237 0.000 0.878 257 L CB 0.227 42.131 42.059 -0.258 0.000 1.127 257 L HN 0.122 nan 8.230 nan 0.000 0.492 258 P HA -0.014 nan 4.420 nan 0.000 0.239 258 P C -0.188 177.082 177.300 -0.050 0.000 1.188 258 P CA 0.168 63.230 63.100 -0.063 0.000 0.794 258 P CB -0.080 31.589 31.700 -0.051 0.000 0.937 259 N N 1.577 120.245 118.700 -0.052 0.000 2.326 259 N HA 0.176 4.914 4.740 -0.003 0.000 0.239 259 N C -0.519 174.976 175.510 -0.025 0.000 1.301 259 N CA -0.418 52.612 53.050 -0.033 0.000 0.909 259 N CB -0.045 38.427 38.487 -0.026 0.000 1.156 259 N HN -0.067 nan 8.380 nan 0.000 0.462 260 A N -0.084 122.728 122.820 -0.014 0.000 2.267 260 A HA 0.605 4.923 4.320 -0.003 0.000 0.315 260 A C 0.044 177.628 177.584 -0.001 0.000 1.297 260 A CA -0.539 51.493 52.037 -0.008 0.000 0.865 260 A CB -0.082 18.914 19.000 -0.006 0.000 1.165 260 A HN 0.899 nan 8.150 nan 0.000 0.513 268 N N -0.226 118.475 118.700 0.002 0.000 2.994 268 N HA 0.178 4.917 4.740 -0.003 0.000 0.287 268 N C -0.737 174.769 175.510 -0.006 0.000 0.846 268 N CA 0.238 53.288 53.050 -0.000 0.000 1.256 268 N CB 1.478 39.965 38.487 -0.001 0.000 1.330 268 N HN 0.158 nan 8.380 nan 0.000 1.205 269 K N 1.124 121.513 120.400 -0.019 0.000 3.301 269 K HA 0.293 4.611 4.320 -0.003 0.000 0.170 269 K C -1.122 175.438 176.600 -0.068 0.000 1.061 269 K CA -0.030 56.232 56.287 -0.041 0.000 0.807 269 K CB 1.101 33.568 32.500 -0.054 0.000 0.889 269 K HN 0.003 nan 8.250 nan 0.000 0.564 270 Q N 1.033 120.808 119.800 -0.041 0.000 2.340 270 Q HA 0.279 4.617 4.340 -0.003 0.000 0.259 270 Q C -0.906 175.071 176.000 -0.038 0.000 0.964 270 Q CA -0.098 55.678 55.803 -0.045 0.000 0.900 270 Q CB 0.961 29.690 28.738 -0.016 0.000 1.228 270 Q HN 0.368 nan 8.270 nan 0.000 0.449 271 C N 1.965 121.220 119.300 -0.075 0.000 2.382 271 C HA 0.314 4.772 4.460 -0.003 0.000 0.363 271 C C 1.517 176.472 174.990 -0.057 0.000 1.213 271 C CA -0.463 58.522 59.018 -0.054 0.000 2.363 271 C CB 1.067 28.782 27.740 -0.042 0.000 2.397 271 C HN 0.906 nan 8.230 nan 0.000 0.573 272 E N -0.120 120.008 120.200 -0.120 0.000 2.489 272 E HA 0.047 4.395 4.350 -0.003 0.000 0.204 272 E C 0.731 177.156 176.600 -0.291 0.000 1.006 272 E CA -0.043 56.295 56.400 -0.102 0.000 0.936 272 E CB 0.482 30.218 29.700 0.060 0.000 1.002 272 E HN 0.923 nan 8.360 nan 0.000 0.488 273 C N 0.241 119.109 119.300 -0.720 0.000 2.702 273 C HA 0.059 4.517 4.460 -0.003 0.000 0.411 273 C C 1.982 176.784 174.990 -0.314 0.000 1.286 273 C CA -0.769 57.796 59.018 -0.754 0.000 1.979 273 C CB -0.256 26.939 27.740 -0.909 0.000 2.728 273 C HN 0.268 nan 8.230 nan 0.000 0.652 274 I N 3.137 123.523 120.570 -0.307 0.000 2.264 274 I HA -0.145 4.023 4.170 -0.003 0.000 0.248 274 I C 2.449 178.466 176.117 -0.166 0.000 1.111 274 I CA 1.486 62.637 61.300 -0.249 0.000 1.382 274 I CB -1.315 36.453 38.000 -0.385 0.000 1.060 274 I HN 0.690 nan 8.210 nan 0.000 0.418 275 V N 0.819 120.656 119.914 -0.130 0.000 2.252 275 V HA -0.345 3.773 4.120 -0.003 0.000 0.249 275 V C 2.410 178.409 176.094 -0.157 0.000 1.056 275 V CA 2.520 64.783 62.300 -0.063 0.000 1.022 275 V CB -1.198 30.459 31.823 -0.276 0.000 0.641 275 V HN 0.507 nan 8.190 nan 0.000 0.445 276 H N -0.732 118.313 119.070 -0.041 0.000 2.547 276 H HA -0.012 4.542 4.556 -0.003 0.000 0.272 276 H C 2.183 177.448 175.328 -0.105 0.000 0.989 276 H CA 1.264 57.273 56.048 -0.065 0.000 1.214 276 H CB -0.014 29.718 29.762 -0.051 0.000 1.389 276 H HN 0.379 nan 8.280 nan 0.000 0.577 277 T N -0.940 113.583 114.554 -0.051 0.000 3.035 277 T HA 0.008 4.356 4.350 -0.003 0.000 0.259 277 T C 1.860 176.442 174.700 -0.195 0.000 1.078 277 T CA 0.668 62.710 62.100 -0.097 0.000 1.132 277 T CB 0.222 69.036 68.868 -0.090 0.000 0.900 277 T HN 0.117 nan 8.240 nan 0.000 0.480 278 V N -0.499 119.228 119.914 -0.312 0.000 2.911 278 V HA 0.254 4.372 4.120 -0.003 0.000 0.237 278 V C 1.463 177.197 176.094 -0.600 0.000 1.156 278 V CA 0.639 62.570 62.300 -0.614 0.000 1.180 278 V CB -0.151 31.121 31.823 -0.918 0.000 0.932 278 V HN 0.383 nan 8.190 nan 0.000 0.483 279 F N 0.192 120.068 119.950 -0.123 0.000 2.530 279 F HA 0.243 4.769 4.527 -0.002 0.000 0.292 279 F C 1.290 176.993 175.800 -0.162 0.000 1.109 279 F CA 0.170 58.126 58.000 -0.073 0.000 1.450 279 F CB 0.364 39.367 39.000 0.006 0.000 1.114 279 F HN 0.053 nan 8.300 nan 0.000 0.560 280 E N 1.403 121.574 120.200 -0.048 0.000 2.257 280 E HA 0.345 4.693 4.350 -0.003 0.000 0.278 280 E C 0.198 176.569 176.600 -0.381 0.000 1.049 280 E CA -0.164 56.124 56.400 -0.188 0.000 0.876 280 E CB 0.590 30.280 29.700 -0.017 0.000 1.035 280 E HN 0.264 nan 8.360 nan 0.000 0.419 281 G N 2.193 110.423 108.800 -0.950 0.000 2.938 281 G HA2 0.531 4.489 3.960 -0.003 0.000 0.258 281 G HA3 0.531 4.489 3.960 -0.003 0.000 0.258 281 G C -0.987 173.490 174.900 -0.704 0.000 1.356 281 G CA -0.342 44.166 45.100 -0.986 0.000 1.052 281 G HN 0.563 nan 8.290 nan 0.000 0.550 282 S N -1.179 114.549 115.700 0.048 0.000 2.562 282 S HA 0.571 5.039 4.470 -0.003 0.000 0.274 282 S C -1.031 173.900 174.600 0.552 0.000 1.160 282 S CA -0.749 57.677 58.200 0.377 0.000 0.933 282 S CB 1.166 64.498 63.200 0.219 0.000 1.100 282 S HN 0.537 nan 8.310 nan 0.000 0.468 283 L N 2.334 123.836 121.223 0.466 0.000 2.379 283 L HA 0.572 4.910 4.340 -0.003 0.000 0.269 283 L C 0.496 177.471 176.870 0.175 0.000 1.084 283 L CA -0.556 54.457 54.840 0.287 0.000 0.802 283 L CB 1.343 43.523 42.059 0.202 0.000 1.175 283 L HN 0.863 nan 8.230 nan 0.000 0.448 284 E N 1.457 121.732 120.200 0.125 0.000 2.092 284 E HA 0.227 4.575 4.350 -0.003 0.000 0.271 284 E C -1.223 175.379 176.600 0.004 0.000 0.919 284 E CA -0.499 55.918 56.400 0.028 0.000 0.760 284 E CB 1.188 30.900 29.700 0.020 0.000 1.106 284 E HN 0.480 nan 8.360 nan 0.000 0.408 285 S N 3.104 118.796 115.700 -0.012 0.000 2.399 285 S HA 0.194 4.662 4.470 -0.003 0.000 0.301 285 S C -0.487 174.093 174.600 -0.034 0.000 1.093 285 S CA -0.442 57.741 58.200 -0.027 0.000 1.077 285 S CB 1.146 64.337 63.200 -0.015 0.000 0.980 285 S HN 0.410 nan 8.310 nan 0.000 0.494 286 S N 3.128 118.802 115.700 -0.043 0.000 2.478 286 S HA 0.680 5.148 4.470 -0.003 0.000 0.312 286 S C -0.873 173.700 174.600 -0.044 0.000 1.094 286 S CA -0.737 57.439 58.200 -0.039 0.000 1.081 286 S CB 0.094 63.273 63.200 -0.034 0.000 1.007 286 S HN 0.495 nan 8.310 nan 0.000 0.475 287 I N 5.201 125.749 120.570 -0.036 0.000 2.448 287 I HA 0.363 4.531 4.170 -0.003 0.000 0.281 287 I C -0.421 175.677 176.117 -0.032 0.000 1.027 287 I CA -0.552 60.726 61.300 -0.037 0.000 1.111 287 I CB 1.615 39.596 38.000 -0.032 0.000 1.236 287 I HN 0.285 nan 8.210 nan 0.000 0.452 288 V N 4.038 123.931 119.914 -0.035 0.000 2.644 288 V HA 0.279 4.397 4.120 -0.003 0.000 0.295 288 V C -0.059 176.016 176.094 -0.030 0.000 1.053 288 V CA -0.421 61.861 62.300 -0.030 0.000 0.987 288 V CB 1.593 33.397 31.823 -0.031 0.000 1.006 288 V HN 0.816 nan 8.190 nan 0.000 0.472 289 C N 6.210 125.494 119.300 -0.026 0.000 2.621 289 C HA 0.354 4.812 4.460 -0.003 0.000 0.272 289 C C -0.691 174.284 174.990 -0.024 0.000 1.119 289 C CA -0.778 58.225 59.018 -0.026 0.000 1.593 289 C CB 0.394 28.120 27.740 -0.024 0.000 1.749 289 C HN 0.791 nan 8.230 nan 0.000 0.420 290 P HA 0.026 nan 4.420 nan 0.000 0.234 290 P C 1.123 178.409 177.300 -0.022 0.000 1.167 290 P CA 1.097 64.184 63.100 -0.023 0.000 0.763 290 P CB 0.503 32.188 31.700 -0.025 0.000 0.835 291 G N -0.701 108.084 108.800 -0.024 0.000 2.850 291 G HA2 0.031 3.989 3.960 -0.003 0.000 0.207 291 G HA3 0.031 3.989 3.960 -0.003 0.000 0.207 291 G C 0.193 175.080 174.900 -0.021 0.000 1.174 291 G CA 0.127 45.213 45.100 -0.024 0.000 0.844 291 G HN 0.247 nan 8.290 nan 0.000 0.635 292 C N 0.503 119.790 119.300 -0.022 0.000 2.595 292 C HA 0.468 4.926 4.460 -0.003 0.000 0.384 292 C C 0.874 175.854 174.990 -0.017 0.000 1.289 292 C CA 0.032 59.038 59.018 -0.019 0.000 2.372 292 C CB 1.261 28.988 27.740 -0.020 0.000 2.593 292 C HN 0.520 nan 8.230 nan 0.000 0.639 293 Q N 2.056 121.848 119.800 -0.014 0.000 3.041 293 Q HA 0.263 4.601 4.340 -0.003 0.000 0.372 293 Q C -0.791 175.202 176.000 -0.011 0.000 1.241 293 Q CA 0.328 56.124 55.803 -0.012 0.000 1.010 293 Q CB -0.703 28.029 28.738 -0.010 0.000 1.467 293 Q HN 0.700 nan 8.270 nan 0.000 0.462 294 N N -0.378 118.314 118.700 -0.013 0.000 2.432 294 N HA 0.441 5.179 4.740 -0.003 0.000 0.292 294 N C -0.646 174.856 175.510 -0.013 0.000 1.193 294 N CA -0.756 52.287 53.050 -0.012 0.000 0.878 294 N CB 0.918 39.397 38.487 -0.012 0.000 1.252 294 N HN 0.146 nan 8.380 nan 0.000 0.520 295 N N -0.812 117.881 118.700 -0.012 0.000 2.538 295 N HA 0.168 4.906 4.740 -0.003 0.000 0.292 295 N C -0.356 175.145 175.510 -0.015 0.000 1.262 295 N CA -0.416 52.626 53.050 -0.013 0.000 0.976 295 N CB 0.273 38.754 38.487 -0.010 0.000 1.161 295 N HN 0.594 nan 8.380 nan 0.000 0.598 296 S N 0.519 116.210 115.700 -0.016 0.000 3.716 296 S HA 0.047 4.515 4.470 -0.003 0.000 0.254 296 S C 0.127 174.716 174.600 -0.019 0.000 1.209 296 S CA -0.541 57.647 58.200 -0.019 0.000 1.026 296 S CB -0.764 62.425 63.200 -0.018 0.000 1.625 296 S HN 0.160 nan 8.310 nan 0.000 0.500 297 K N 2.668 123.057 120.400 -0.019 0.000 2.524 297 K HA 0.112 4.430 4.320 -0.003 0.000 0.279 297 K C 0.088 176.674 176.600 -0.023 0.000 0.993 297 K CA 0.474 56.749 56.287 -0.019 0.000 1.030 297 K CB 0.050 32.539 32.500 -0.017 0.000 0.891 297 K HN 0.556 nan 8.250 nan 0.000 0.488 298 T N 1.627 116.166 114.554 -0.026 0.000 2.881 298 T HA 0.384 4.732 4.350 -0.003 0.000 0.290 298 T C -0.512 174.165 174.700 -0.039 0.000 1.000 298 T CA -0.839 61.240 62.100 -0.035 0.000 0.978 298 T CB 1.614 70.457 68.868 -0.042 0.000 0.997 298 T HN 0.629 nan 8.240 nan 0.000 0.443 299 T N 0.503 115.032 114.554 -0.040 0.000 2.876 299 T HA 0.752 5.100 4.350 -0.003 0.000 0.289 299 T C -0.507 174.166 174.700 -0.045 0.000 1.014 299 T CA -0.837 61.242 62.100 -0.035 0.000 0.986 299 T CB 0.761 69.620 68.868 -0.014 0.000 1.021 299 T HN 0.470 nan 8.240 nan 0.000 0.458 300 I N 2.881 123.422 120.570 -0.049 0.000 2.304 300 I HA 0.376 4.545 4.170 -0.003 0.000 0.291 300 I C -0.706 175.431 176.117 0.033 0.000 1.018 300 I CA -0.651 60.626 61.300 -0.038 0.000 1.260 300 I CB 0.899 38.851 38.000 -0.079 0.000 1.390 300 I HN 0.603 nan 8.210 nan 0.000 0.475 301 D N 8.234 128.684 120.400 0.083 0.000 2.492 301 D HA 0.374 5.012 4.640 -0.003 0.000 0.248 301 D C -2.504 173.909 176.300 0.189 0.000 1.101 301 D CA -1.551 52.516 54.000 0.111 0.000 0.840 301 D CB 1.862 42.723 40.800 0.102 0.000 1.209 301 D HN 0.127 nan 8.370 nan 0.000 0.524 302 P HA 0.289 nan 4.420 nan 0.000 0.272 302 P C -0.660 176.785 177.300 0.241 0.000 1.223 302 P CA -0.330 62.850 63.100 0.133 0.000 0.784 302 P CB 0.319 32.054 31.700 0.059 0.000 0.923 303 F N -0.713 119.282 119.950 0.075 0.000 2.641 303 F HA 0.490 5.015 4.527 -0.003 0.000 0.308 303 F C -0.623 175.219 175.800 0.070 0.000 1.105 303 F CA -0.911 57.127 58.000 0.063 0.000 0.964 303 F CB 0.762 39.793 39.000 0.052 0.000 1.294 303 F HN 0.016 nan 8.300 nan 0.000 0.442 304 L N 1.465 122.802 121.223 0.189 0.000 2.693 304 L HA 0.348 4.686 4.340 -0.003 0.000 0.235 304 L C -1.241 175.786 176.870 0.262 0.000 1.127 304 L CA 0.024 54.937 54.840 0.122 0.000 0.914 304 L CB -0.242 41.839 42.059 0.038 0.000 1.193 304 L HN 0.874 nan 8.230 nan 0.000 0.502 305 D N -1.507 119.140 120.400 0.412 0.000 2.842 305 D HA 0.228 4.866 4.640 -0.003 0.000 0.248 305 D C -0.993 175.347 176.300 0.066 0.000 1.140 305 D CA -0.626 53.518 54.000 0.240 0.000 0.728 305 D CB 0.507 41.381 40.800 0.123 0.000 1.595 305 D HN -0.216 nan 8.370 nan 0.000 0.450 306 L N 0.477 121.570 121.223 -0.217 0.000 2.379 306 L HA 0.675 5.013 4.340 -0.003 0.000 0.269 306 L C 0.080 176.698 176.870 -0.420 0.000 1.084 306 L CA -0.859 53.688 54.840 -0.488 0.000 0.802 306 L CB 1.655 43.250 42.059 -0.773 0.000 1.175 306 L HN 0.469 nan 8.230 nan 0.000 0.448 307 S N 2.324 117.779 115.700 -0.409 0.000 2.596 307 S HA 0.657 5.125 4.470 -0.003 0.000 0.318 307 S C -0.596 173.823 174.600 -0.301 0.000 1.097 307 S CA -0.556 57.450 58.200 -0.323 0.000 1.080 307 S CB 0.595 63.675 63.200 -0.201 0.000 0.991 307 S HN 0.331 nan 8.310 nan 0.000 0.471 308 L N 3.018 124.063 121.223 -0.296 0.000 2.342 308 L HA 0.633 4.971 4.340 -0.003 0.000 0.271 308 L C -0.756 176.020 176.870 -0.157 0.000 1.008 308 L CA -1.136 53.563 54.840 -0.235 0.000 0.818 308 L CB 1.664 43.549 42.059 -0.290 0.000 1.296 308 L HN 0.430 nan 8.230 nan 0.000 0.427 309 D N 2.799 123.140 120.400 -0.099 0.000 2.233 309 D HA 0.322 4.960 4.640 -0.003 0.000 0.240 309 D C -0.091 176.170 176.300 -0.064 0.000 1.074 309 D CA -0.252 53.708 54.000 -0.067 0.000 0.838 309 D CB 2.300 43.083 40.800 -0.029 0.000 1.124 309 D HN 0.164 nan 8.370 nan 0.000 0.475 310 I N 2.747 123.281 120.570 -0.060 0.000 2.243 310 I HA 0.126 4.294 4.170 -0.003 0.000 0.289 310 I C 1.093 177.196 176.117 -0.025 0.000 1.140 310 I CA -0.264 61.006 61.300 -0.050 0.000 1.289 310 I CB -0.745 37.224 38.000 -0.052 0.000 1.498 310 I HN 0.028 nan 8.210 nan 0.000 0.561 311 K N 2.315 122.704 120.400 -0.017 0.000 2.863 311 K HA 0.161 4.479 4.320 -0.003 0.000 0.304 311 K C 0.349 176.949 176.600 0.001 0.000 1.015 311 K CA -0.696 55.589 56.287 -0.003 0.000 1.093 311 K CB 0.598 33.099 32.500 0.002 0.000 1.345 311 K HN 0.208 nan 8.250 nan 0.000 0.500 312 D N 2.078 122.483 120.400 0.008 0.000 2.813 312 D HA -0.027 4.611 4.640 -0.003 0.000 0.248 312 D C -0.515 175.792 176.300 0.012 0.000 1.254 312 D CA 0.719 54.727 54.000 0.014 0.000 0.921 312 D CB -0.236 40.574 40.800 0.017 0.000 1.118 312 D HN 0.189 nan 8.370 nan 0.000 0.450 313 K N 1.108 121.509 120.400 0.001 0.000 2.778 313 K HA 0.112 4.430 4.320 -0.003 0.000 0.238 313 K C 1.254 177.846 176.600 -0.015 0.000 1.233 313 K CA -0.603 55.683 56.287 -0.002 0.000 1.195 313 K CB 0.864 33.358 32.500 -0.010 0.000 1.743 313 K HN -0.237 nan 8.250 nan 0.000 0.418 314 K N 1.294 121.694 120.400 0.000 0.000 2.169 314 K HA -0.199 4.119 4.320 -0.003 0.000 0.213 314 K C 0.445 177.011 176.600 -0.057 0.000 1.050 314 K CA 1.667 57.950 56.287 -0.006 0.000 0.935 314 K CB -0.141 32.382 32.500 0.038 0.000 0.722 314 K HN 0.404 nan 8.250 nan 0.000 0.468 315 K N 0.322 120.712 120.400 -0.015 0.000 2.123 315 K HA 0.157 4.475 4.320 -0.003 0.000 0.259 315 K C 1.033 177.626 176.600 -0.011 0.000 0.960 315 K CA -0.453 55.834 56.287 0.000 0.000 0.872 315 K CB 1.433 33.984 32.500 0.086 0.000 1.079 315 K HN -0.179 nan 8.250 nan 0.000 0.440 316 L N 1.999 123.198 121.223 -0.041 0.000 2.201 316 L HA -0.127 4.211 4.340 -0.003 0.000 0.212 316 L C 1.604 178.377 176.870 -0.162 0.000 1.105 316 L CA 1.736 56.498 54.840 -0.130 0.000 0.775 316 L CB -0.355 41.601 42.059 -0.172 0.000 0.913 316 L HN 0.637 nan 8.230 nan 0.000 0.440 317 Y N 0.024 120.314 120.300 -0.017 0.000 2.352 317 Y HA -0.201 4.347 4.550 -0.003 0.000 0.292 317 Y C 2.438 178.357 175.900 0.032 0.000 1.136 317 Y CA 1.542 59.665 58.100 0.039 0.000 1.227 317 Y CB -0.165 38.363 38.460 0.113 0.000 0.991 317 Y HN 0.324 nan 8.280 nan 0.000 0.545 318 E N -1.121 119.165 120.200 0.143 0.000 2.106 318 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 318 E C 2.078 178.694 176.600 0.027 0.000 0.984 318 E CA 1.340 57.792 56.400 0.087 0.000 0.806 318 E CB -0.269 29.466 29.700 0.058 0.000 0.750 318 E HN 0.435 nan 8.360 nan 0.000 0.458 319 C N 0.393 119.669 119.300 -0.039 0.000 2.435 319 C HA -0.024 4.434 4.460 -0.003 0.000 0.279 319 C C 2.421 177.344 174.990 -0.110 0.000 1.321 319 C CA 0.326 59.295 59.018 -0.082 0.000 1.752 319 C CB -0.716 26.939 27.740 -0.141 0.000 1.959 319 C HN 0.365 nan 8.230 nan 0.000 0.500 320 L N 0.236 121.333 121.223 -0.209 0.000 2.249 320 L HA -0.015 4.323 4.340 -0.003 0.000 0.207 320 L C 2.242 179.027 176.870 -0.143 0.000 1.090 320 L CA 1.025 55.615 54.840 -0.416 0.000 0.802 320 L CB -0.546 40.860 42.059 -1.087 0.000 0.947 320 L HN 0.227 nan 8.230 nan 0.000 0.453 321 D N -0.132 120.330 120.400 0.104 0.000 2.104 321 D HA -0.164 4.474 4.640 -0.003 0.000 0.194 321 D C 2.304 178.715 176.300 0.185 0.000 0.994 321 D CA 1.602 55.773 54.000 0.285 0.000 0.830 321 D CB 0.001 40.937 40.800 0.226 0.000 0.959 321 D HN 0.161 nan 8.370 nan 0.000 0.452 322 S N 0.467 116.230 115.700 0.106 0.000 2.344 322 S HA -0.181 4.288 4.470 -0.003 0.000 0.217 322 S C 1.802 176.447 174.600 0.076 0.000 1.033 322 S CA 0.799 59.040 58.200 0.069 0.000 1.017 322 S CB -0.741 62.486 63.200 0.046 0.000 0.941 322 S HN 0.360 nan 8.310 nan 0.000 0.430 323 F N 1.947 121.868 119.950 -0.049 0.000 2.323 323 F HA -0.228 4.297 4.527 -0.004 0.000 0.301 323 F C 1.955 177.770 175.800 0.025 0.000 1.060 323 F CA 2.007 59.973 58.000 -0.057 0.000 1.398 323 F CB -0.219 38.698 39.000 -0.138 0.000 1.075 323 F HN 0.348 nan 8.300 nan 0.000 0.540 324 H N 0.061 119.068 119.070 -0.105 0.000 2.740 324 H HA 0.220 4.774 4.556 -0.003 0.000 0.265 324 H C 0.491 175.780 175.328 -0.066 0.000 0.978 324 H CA -0.081 55.899 56.048 -0.114 0.000 1.198 324 H CB -0.013 29.876 29.762 0.211 0.000 1.467 324 H HN 0.212 nan 8.280 nan 0.000 0.511 325 K N 0.942 121.270 120.400 -0.120 0.000 2.237 325 K HA 0.158 4.476 4.320 -0.003 0.000 0.270 325 K C -0.490 176.004 176.600 -0.177 0.000 1.015 325 K CA -0.490 55.707 56.287 -0.150 0.000 0.949 325 K CB 0.773 33.249 32.500 -0.040 0.000 0.976 325 K HN 0.048 nan 8.250 nan 0.000 0.472 326 K N 1.837 122.140 120.400 -0.162 0.000 2.326 326 K HA 0.044 4.362 4.320 -0.003 0.000 0.275 326 K C -0.490 176.054 176.600 -0.093 0.000 1.018 326 K CA -0.164 56.043 56.287 -0.134 0.000 0.962 326 K CB 0.366 32.798 32.500 -0.112 0.000 0.953 326 K HN 0.808 nan 8.250 nan 0.000 0.475 327 E N 2.245 122.393 120.200 -0.086 0.000 2.241 327 E HA 0.133 4.481 4.350 -0.003 0.000 0.263 327 E C -1.206 175.360 176.600 -0.056 0.000 0.882 327 E CA -0.992 55.370 56.400 -0.063 0.000 0.769 327 E CB 1.250 30.915 29.700 -0.059 0.000 1.185 327 E HN 0.307 nan 8.360 nan 0.000 0.415 328 Q N 2.154 121.924 119.800 -0.049 0.000 2.275 328 Q HA 0.009 4.347 4.340 -0.003 0.000 0.293 328 Q C -0.439 175.530 176.000 -0.052 0.000 1.129 328 Q CA 0.028 55.800 55.803 -0.052 0.000 0.971 328 Q CB 0.257 28.964 28.738 -0.051 0.000 1.098 328 Q HN 0.487 nan 8.270 nan 0.000 0.386 329 L N 3.780 124.971 121.223 -0.054 0.000 2.562 329 L HA 0.003 4.342 4.340 -0.003 0.000 0.271 329 L C -0.359 176.469 176.870 -0.070 0.000 1.167 329 L CA 0.543 55.354 54.840 -0.049 0.000 0.917 329 L CB 0.151 42.183 42.059 -0.045 0.000 1.187 329 L HN 0.293 nan 8.230 nan 0.000 0.482 330 K N 3.497 123.861 120.400 -0.062 0.000 2.285 330 K HA 0.248 4.566 4.320 -0.003 0.000 0.286 330 K C -1.005 175.486 176.600 -0.182 0.000 1.072 330 K CA -0.146 56.061 56.287 -0.133 0.000 0.913 330 K CB 0.415 32.893 32.500 -0.037 0.000 1.067 330 K HN 0.566 nan 8.250 nan 0.000 0.479 331 D N 3.541 123.738 120.400 -0.338 0.000 2.425 331 D HA 0.230 4.868 4.640 -0.003 0.000 0.240 331 D C -1.272 174.769 176.300 -0.432 0.000 1.080 331 D CA -0.475 53.376 54.000 -0.249 0.000 0.836 331 D CB 0.333 41.046 40.800 -0.144 0.000 1.125 331 D HN 0.280 nan 8.370 nan 0.000 0.525 332 F N 4.066 124.012 119.950 -0.007 0.000 2.319 332 F HA 0.301 4.828 4.527 -0.001 0.000 0.356 332 F C 0.963 176.760 175.800 -0.006 0.000 1.100 332 F CA -0.907 57.090 58.000 -0.006 0.000 1.220 332 F CB -0.144 38.853 39.000 -0.005 0.000 1.506 332 F HN 0.329 nan 8.300 nan 0.000 0.512 346 I N -0.182 120.359 120.570 -0.049 0.000 2.731 346 I HA 0.490 4.658 4.170 -0.003 0.000 0.286 346 I C -1.559 174.524 176.117 -0.057 0.000 1.421 346 I CA -0.197 61.071 61.300 -0.053 0.000 1.071 346 I CB 1.428 39.398 38.000 -0.050 0.000 1.375 346 I HN 0.810 nan 8.210 nan 0.000 0.425 347 K N 6.751 127.112 120.400 -0.066 0.000 2.375 347 K HA 0.602 4.921 4.320 -0.003 0.000 0.249 347 K C -1.682 174.856 176.600 -0.104 0.000 0.942 347 K CA -0.517 55.725 56.287 -0.074 0.000 0.806 347 K CB 2.306 34.767 32.500 -0.064 0.000 1.227 347 K HN 0.721 nan 8.250 nan 0.000 0.430 348 Q N 3.798 123.528 119.800 -0.118 0.000 2.379 348 Q HA 0.403 4.742 4.340 -0.003 0.000 0.278 348 Q C -1.785 174.107 176.000 -0.181 0.000 1.068 348 Q CA -0.791 54.910 55.803 -0.171 0.000 0.816 348 Q CB 1.734 30.364 28.738 -0.179 0.000 1.387 348 Q HN 0.592 nan 8.270 nan 0.000 0.413 349 L N 1.911 122.962 121.223 -0.287 0.000 2.317 349 L HA 0.883 5.221 4.340 -0.003 0.000 0.281 349 L C 0.122 176.873 176.870 -0.198 0.000 1.024 349 L CA -0.599 54.031 54.840 -0.349 0.000 0.810 349 L CB 1.953 43.553 42.059 -0.764 0.000 1.240 349 L HN 0.767 nan 8.230 nan 0.000 0.427 350 G N 2.935 111.731 108.800 -0.007 0.000 2.696 350 G HA2 0.619 4.577 3.960 -0.003 0.000 0.295 350 G HA3 0.619 4.577 3.960 -0.003 0.000 0.295 350 G C -1.163 173.859 174.900 0.203 0.000 1.398 350 G CA -0.627 44.587 45.100 0.191 0.000 0.920 350 G HN 0.394 nan 8.290 nan 0.000 0.492 351 I N 1.366 122.075 120.570 0.232 0.000 2.441 351 I HA 0.164 4.332 4.170 -0.003 0.000 0.287 351 I C 1.320 177.600 176.117 0.272 0.000 1.049 351 I CA -0.471 60.984 61.300 0.258 0.000 1.381 351 I CB 1.354 39.492 38.000 0.229 0.000 1.409 351 I HN 0.763 nan 8.210 nan 0.000 0.523 352 H N 6.508 125.691 119.070 0.188 0.000 2.422 352 H HA 0.276 4.830 4.556 -0.003 0.000 0.303 352 H C -0.056 175.349 175.328 0.128 0.000 1.033 352 H CA 0.303 56.433 56.048 0.137 0.000 1.335 352 H CB 0.882 30.716 29.762 0.121 0.000 1.458 352 H HN 0.389 nan 8.280 nan 0.000 0.556 353 K N 1.653 122.133 120.400 0.133 0.000 2.345 353 K HA 0.321 4.639 4.320 -0.003 0.000 0.255 353 K C -0.809 175.877 176.600 0.144 0.000 0.934 353 K CA -0.545 55.768 56.287 0.044 0.000 0.801 353 K CB 3.112 35.615 32.500 0.005 0.000 1.137 353 K HN 0.120 nan 8.250 nan 0.000 0.424 354 L N 3.863 125.161 121.223 0.126 0.000 2.421 354 L HA 0.412 4.750 4.340 -0.003 0.000 0.263 354 L C -1.725 175.205 176.870 0.100 0.000 1.122 354 L CA -1.632 53.325 54.840 0.195 0.000 0.804 354 L CB 0.633 42.841 42.059 0.248 0.000 1.150 354 L HN 0.427 nan 8.230 nan 0.000 0.457 355 P HA 0.306 nan 4.420 nan 0.000 0.283 355 P C -0.298 177.043 177.300 0.070 0.000 1.278 355 P CA -0.611 62.497 63.100 0.013 0.000 0.834 355 P CB 1.591 33.289 31.700 -0.004 0.000 1.150 356 S N -0.614 115.020 115.700 -0.110 0.000 2.345 356 S HA 0.014 4.482 4.470 -0.003 0.000 0.219 356 S C 0.946 175.524 174.600 -0.036 0.000 1.031 356 S CA 0.701 58.792 58.200 -0.180 0.000 0.984 356 S CB -0.299 62.550 63.200 -0.585 0.000 0.874 356 S HN 0.321 nan 8.310 nan 0.000 0.451 357 V N 3.428 123.250 119.914 -0.154 0.000 2.333 357 V HA 0.370 4.488 4.120 -0.003 0.000 0.274 357 V C -0.562 175.677 176.094 0.242 0.000 1.028 357 V CA -0.608 61.763 62.300 0.118 0.000 0.851 357 V CB 0.969 32.833 31.823 0.070 0.000 1.000 357 V HN 0.300 nan 8.190 nan 0.000 0.456 358 L N 7.803 129.135 121.223 0.183 0.000 2.295 358 L HA 0.459 4.797 4.340 -0.003 0.000 0.288 358 L C -0.160 176.693 176.870 -0.028 0.000 1.079 358 L CA 0.475 55.307 54.840 -0.012 0.000 0.830 358 L CB 1.005 42.769 42.059 -0.492 0.000 1.200 358 L HN 0.416 nan 8.230 nan 0.000 0.438 359 V N 6.961 126.858 119.914 -0.029 0.000 2.406 359 V HA 0.324 4.442 4.120 -0.003 0.000 0.272 359 V C 0.256 176.134 176.094 -0.360 0.000 1.043 359 V CA -0.414 61.692 62.300 -0.324 0.000 0.915 359 V CB 1.113 32.694 31.823 -0.403 0.000 0.988 359 V HN 0.579 nan 8.190 nan 0.000 0.466 360 L N 5.200 126.147 121.223 -0.460 0.000 2.313 360 L HA 0.539 4.878 4.340 -0.003 0.000 0.283 360 L C -0.014 176.539 176.870 -0.528 0.000 1.013 360 L CA -0.255 54.316 54.840 -0.448 0.000 0.816 360 L CB 1.564 43.381 42.059 -0.404 0.000 1.236 360 L HN 0.582 nan 8.230 nan 0.000 0.419 361 Q N 4.956 124.435 119.800 -0.535 0.000 2.372 361 Q HA 0.416 4.754 4.340 -0.003 0.000 0.259 361 Q C -1.306 174.387 176.000 -0.513 0.000 0.993 361 Q CA -0.607 54.803 55.803 -0.655 0.000 0.854 361 Q CB 1.532 29.716 28.738 -0.923 0.000 1.231 361 Q HN 0.639 nan 8.270 nan 0.000 0.462 362 L N 4.214 125.175 121.223 -0.437 0.000 2.313 362 L HA 0.314 4.652 4.340 -0.003 0.000 0.282 362 L C 0.287 177.038 176.870 -0.199 0.000 1.092 362 L CA -0.253 54.425 54.840 -0.270 0.000 0.831 362 L CB 0.636 42.584 42.059 -0.185 0.000 1.159 362 L HN 0.393 nan 8.230 nan 0.000 0.442 363 K N 3.618 123.898 120.400 -0.200 0.000 2.338 363 K HA 0.111 4.429 4.320 -0.003 0.000 0.290 363 K C 0.434 176.897 176.600 -0.229 0.000 1.069 363 K CA -0.197 55.964 56.287 -0.210 0.000 0.941 363 K CB 0.860 33.273 32.500 -0.146 0.000 1.023 363 K HN 0.340 nan 8.250 nan 0.000 0.477 364 R N 1.697 121.921 120.500 -0.459 0.000 2.365 364 R HA 0.187 4.525 4.340 -0.003 0.000 0.223 364 R C -0.509 175.682 176.300 -0.182 0.000 0.899 364 R CA 0.328 56.201 56.100 -0.378 0.000 1.059 364 R CB 0.388 30.424 30.300 -0.440 0.000 1.086 364 R HN 0.359 nan 8.270 nan 0.000 0.522 365 F N -0.304 119.606 119.950 -0.068 0.000 2.557 365 F HA 0.597 5.126 4.527 0.003 0.000 0.336 365 F C 0.426 176.186 175.800 -0.067 0.000 1.058 365 F CA -1.635 56.307 58.000 -0.097 0.000 0.988 365 F CB 0.967 39.891 39.000 -0.126 0.000 1.275 365 F HN -0.192 nan 8.300 nan 0.000 0.488 366 E N -0.991 119.266 120.200 0.095 0.000 2.456 366 E HA 0.292 4.641 4.350 -0.003 0.000 0.278 366 E C -1.576 174.945 176.600 -0.132 0.000 1.034 366 E CA -0.869 55.557 56.400 0.043 0.000 0.846 366 E CB 2.481 32.211 29.700 0.049 0.000 1.460 366 E HN 0.551 nan 8.360 nan 0.000 0.463 367 H N 1.366 120.466 119.070 0.049 0.000 2.541 367 H HA 0.265 4.814 4.556 -0.011 0.000 0.246 367 H C 0.584 175.924 175.328 0.020 0.000 1.341 367 H CA -0.001 56.064 56.048 0.029 0.000 1.469 367 H CB 0.558 30.336 29.762 0.026 0.000 1.472 367 H HN 0.312 nan 8.280 nan 0.000 0.503 368 L N 0.629 121.892 121.223 0.068 0.000 2.102 368 L HA -0.025 4.313 4.340 -0.003 0.000 0.202 368 L C 1.646 178.540 176.870 0.041 0.000 1.076 368 L CA 1.033 55.902 54.840 0.048 0.000 0.761 368 L CB 0.242 42.316 42.059 0.024 0.000 0.921 368 L HN 0.346 nan 8.230 nan 0.000 0.444 369 L N -1.755 119.488 121.223 0.034 0.000 2.864 369 L HA 0.111 4.449 4.340 -0.003 0.000 0.177 369 L C 1.841 178.729 176.870 0.030 0.000 1.341 369 L CA 0.042 54.898 54.840 0.026 0.000 0.892 369 L CB -0.385 41.683 42.059 0.015 0.000 1.290 369 L HN 0.106 nan 8.230 nan 0.000 0.545 370 N N -0.088 118.629 118.700 0.028 0.000 2.288 370 N HA 0.027 4.765 4.740 -0.003 0.000 0.199 370 N C 0.917 176.460 175.510 0.055 0.000 1.043 370 N CA 1.491 54.559 53.050 0.030 0.000 0.947 370 N CB -0.237 38.261 38.487 0.019 0.000 1.140 370 N HN 0.307 nan 8.380 nan 0.000 0.490 371 G N 0.171 109.008 108.800 0.061 0.000 4.683 371 G HA2 0.120 4.078 3.960 -0.003 0.000 0.273 371 G HA3 0.120 4.078 3.960 -0.003 0.000 0.273 371 G C -0.441 174.500 174.900 0.068 0.000 1.065 371 G CA -0.193 44.976 45.100 0.115 0.000 0.837 371 G HN 0.300 nan 8.290 nan 0.000 0.526 372 S N 0.854 116.571 115.700 0.028 0.000 2.533 372 S HA 0.157 4.625 4.470 -0.003 0.000 0.282 372 S C 0.148 174.696 174.600 -0.086 0.000 1.304 372 S CA -0.402 57.785 58.200 -0.021 0.000 1.063 372 S CB 0.382 63.575 63.200 -0.011 0.000 0.881 372 S HN 0.266 nan 8.310 nan 0.000 0.493 373 N N 5.083 123.717 118.700 -0.111 0.000 2.521 373 N HA 0.205 4.943 4.740 -0.003 0.000 0.236 373 N C -0.340 175.098 175.510 -0.120 0.000 1.067 373 N CA -0.109 52.834 53.050 -0.177 0.000 0.939 373 N CB 0.567 38.938 38.487 -0.194 0.000 1.201 373 N HN 0.589 nan 8.380 nan 0.000 0.511 374 R N 1.258 121.705 120.500 -0.087 0.000 2.643 374 R HA 0.401 4.740 4.340 -0.003 0.000 0.272 374 R C -0.047 176.271 176.300 0.030 0.000 0.995 374 R CA -0.814 55.271 56.100 -0.025 0.000 1.032 374 R CB 1.315 31.612 30.300 -0.005 0.000 1.126 374 R HN 0.345 nan 8.270 nan 0.000 0.505 375 K N 0.810 121.241 120.400 0.052 0.000 2.259 375 K HA 0.458 4.776 4.320 -0.003 0.000 0.252 375 K C -0.849 175.800 176.600 0.082 0.000 0.936 375 K CA -0.581 55.774 56.287 0.114 0.000 0.810 375 K CB 1.215 33.780 32.500 0.110 0.000 1.143 375 K HN 0.359 nan 8.250 nan 0.000 0.427 376 L N 2.491 123.761 121.223 0.078 0.000 2.287 376 L HA 0.349 4.687 4.340 -0.003 0.000 0.287 376 L C -0.381 176.523 176.870 0.056 0.000 1.022 376 L CA -0.487 54.380 54.840 0.045 0.000 0.814 376 L CB 1.473 43.540 42.059 0.013 0.000 1.217 376 L HN 0.769 nan 8.230 nan 0.000 0.420 377 D N 0.194 120.630 120.400 0.060 0.000 2.440 377 D HA 0.046 4.684 4.640 -0.003 0.000 0.216 377 D C -0.309 176.044 176.300 0.089 0.000 1.150 377 D CA -0.046 54.000 54.000 0.077 0.000 0.832 377 D CB 0.458 41.299 40.800 0.068 0.000 0.992 377 D HN 0.418 nan 8.370 nan 0.000 0.502 378 D N 1.249 121.691 120.400 0.070 0.000 2.426 378 D HA -0.093 4.546 4.640 -0.003 0.000 0.261 378 D C 0.363 176.727 176.300 0.107 0.000 1.245 378 D CA 0.121 54.169 54.000 0.079 0.000 0.917 378 D CB 0.163 40.986 40.800 0.038 0.000 1.123 378 D HN 0.122 nan 8.370 nan 0.000 0.508 379 F N 3.528 123.488 119.950 0.017 0.000 2.543 379 F HA 0.189 4.714 4.527 -0.004 0.000 0.375 379 F C -0.151 175.661 175.800 0.020 0.000 1.075 379 F CA -0.121 57.892 58.000 0.021 0.000 1.225 379 F CB 0.302 39.301 39.000 -0.000 0.000 1.099 379 F HN 0.210 nan 8.300 nan 0.000 0.561 380 I N 6.439 126.544 120.570 -0.775 0.000 2.436 380 I HA 0.176 4.344 4.170 -0.003 0.000 0.289 380 I C -0.707 174.799 176.117 -1.019 0.000 1.010 380 I CA -0.885 60.014 61.300 -0.669 0.000 1.098 380 I CB 1.948 39.790 38.000 -0.264 0.000 1.266 380 I HN 0.611 nan 8.210 nan 0.000 0.434 381 E N 6.940 126.652 120.200 -0.814 0.000 2.223 381 E HA 0.340 4.688 4.350 -0.003 0.000 0.282 381 E C -1.344 175.064 176.600 -0.320 0.000 1.046 381 E CA -0.497 55.518 56.400 -0.642 0.000 0.857 381 E CB 0.598 30.161 29.700 -0.228 0.000 1.055 381 E HN 0.378 nan 8.360 nan 0.000 0.409 382 F N 1.677 121.537 119.950 -0.149 0.000 2.422 382 F HA 0.600 5.125 4.527 -0.003 0.000 0.333 382 F C -2.234 173.589 175.800 0.039 0.000 1.095 382 F CA -3.446 54.520 58.000 -0.057 0.000 1.038 382 F CB 0.322 39.296 39.000 -0.044 0.000 1.156 382 F HN 0.279 nan 8.300 nan 0.000 0.483 383 P HA 0.164 nan 4.420 nan 0.000 0.279 383 P C 0.259 177.727 177.300 0.280 0.000 1.252 383 P CA -0.390 62.851 63.100 0.235 0.000 0.811 383 P CB 1.833 33.721 31.700 0.313 0.000 1.035 384 T N 0.116 114.775 114.554 0.174 0.000 2.904 384 T HA -0.002 4.346 4.350 -0.003 0.000 0.267 384 T C -0.081 174.529 174.700 -0.149 0.000 1.059 384 T CA 1.337 63.455 62.100 0.029 0.000 1.137 384 T CB -0.493 68.368 68.868 -0.012 0.000 0.879 384 T HN 0.360 nan 8.240 nan 0.000 0.467 385 Y N 0.133 120.612 120.300 0.299 0.000 2.391 385 Y HA 0.600 5.148 4.550 -0.003 0.000 0.341 385 Y C -0.600 175.507 175.900 0.345 0.000 0.965 385 Y CA -1.409 56.884 58.100 0.322 0.000 1.067 385 Y CB 1.550 40.147 38.460 0.227 0.000 1.199 385 Y HN -0.038 nan 8.280 nan 0.000 0.450 386 L N 4.370 125.903 121.223 0.517 0.000 2.313 386 L HA 0.553 4.891 4.340 -0.003 0.000 0.283 386 L C -1.002 176.061 176.870 0.322 0.000 1.013 386 L CA -0.377 54.633 54.840 0.284 0.000 0.816 386 L CB 0.967 42.919 42.059 -0.179 0.000 1.236 386 L HN 0.601 nan 8.230 nan 0.000 0.419 387 N N 4.877 123.798 118.700 0.368 0.000 2.430 387 N HA 0.393 5.131 4.740 -0.003 0.000 0.292 387 N C -0.137 175.562 175.510 0.316 0.000 1.051 387 N CA -0.345 52.893 53.050 0.313 0.000 0.917 387 N CB 1.478 40.115 38.487 0.250 0.000 1.164 387 N HN 0.679 nan 8.380 nan 0.000 0.484 388 M N 2.535 122.284 119.600 0.248 0.000 2.347 388 M HA 0.042 4.520 4.480 -0.003 0.000 0.302 388 M C 1.322 177.663 176.300 0.068 0.000 1.051 388 M CA 0.099 55.548 55.300 0.248 0.000 0.988 388 M CB -0.052 32.713 32.600 0.274 0.000 1.475 388 M HN 0.574 nan 8.290 nan 0.000 0.530 389 K N 0.029 120.434 120.400 0.010 0.000 2.211 389 K HA -0.110 4.209 4.320 -0.003 0.000 0.204 389 K C 0.981 177.474 176.600 -0.178 0.000 1.047 389 K CA 1.562 57.818 56.287 -0.052 0.000 0.935 389 K CB -0.227 32.253 32.500 -0.033 0.000 0.728 389 K HN 0.136 nan 8.250 nan 0.000 0.452 390 N N -0.222 118.235 118.700 -0.404 0.000 2.412 390 N HA 0.005 4.743 4.740 -0.003 0.000 0.184 390 N C 0.080 175.065 175.510 -0.875 0.000 1.101 390 N CA 0.622 53.299 53.050 -0.622 0.000 0.881 390 N CB 0.190 38.245 38.487 -0.721 0.000 0.969 390 N HN 0.443 nan 8.380 nan 0.000 0.459 391 Y N -1.298 118.866 120.300 -0.227 0.000 2.481 391 Y HA 0.337 4.886 4.550 -0.002 0.000 0.247 391 Y C 0.629 176.329 175.900 -0.334 0.000 1.151 391 Y CA -0.811 56.994 58.100 -0.491 0.000 1.238 391 Y CB 0.258 38.597 38.460 -0.201 0.000 1.179 391 Y HN -0.123 nan 8.280 nan 0.000 0.524 392 C N 0.418 119.667 119.300 -0.086 0.000 2.443 392 C HA 0.501 4.959 4.460 -0.003 0.000 0.369 392 C C 1.074 176.101 174.990 0.062 0.000 1.241 392 C CA -0.442 58.595 59.018 0.032 0.000 2.413 392 C CB 0.948 28.715 27.740 0.047 0.000 2.451 392 C HN 0.319 nan 8.230 nan 0.000 0.595 407 P HA 0.290 nan 4.420 nan 0.000 0.281 407 P C -0.857 176.443 177.300 -0.000 0.000 1.252 407 P CA -0.083 63.015 63.100 -0.004 0.000 0.778 407 P CB 0.309 32.007 31.700 -0.003 0.000 0.895 408 D N 2.953 123.353 120.400 -0.000 0.000 2.658 408 D HA -0.025 4.613 4.640 -0.003 0.000 0.230 408 D C 0.291 176.600 176.300 0.014 0.000 1.118 408 D CA 1.009 55.016 54.000 0.011 0.000 0.848 408 D CB 0.665 41.469 40.800 0.006 0.000 1.160 408 D HN 0.332 nan 8.370 nan 0.000 0.497 409 I N 3.802 124.395 120.570 0.039 0.000 2.448 409 I HA 0.311 4.479 4.170 -0.003 0.000 0.281 409 I C 0.001 176.160 176.117 0.071 0.000 1.027 409 I CA -0.601 60.715 61.300 0.027 0.000 1.111 409 I CB 1.012 39.043 38.000 0.052 0.000 1.236 409 I HN 0.053 nan 8.210 nan 0.000 0.452 410 I N 5.683 126.264 120.570 0.019 0.000 2.404 410 I HA 0.399 4.567 4.170 -0.003 0.000 0.293 410 I C -0.747 175.419 176.117 0.080 0.000 0.992 410 I CA -0.559 60.811 61.300 0.118 0.000 1.149 410 I CB 1.491 39.547 38.000 0.094 0.000 1.315 410 I HN 0.353 nan 8.210 nan 0.000 0.446 411 Y N 3.412 123.862 120.300 0.250 0.000 2.534 411 Y HA 0.460 5.008 4.550 -0.002 0.000 0.329 411 Y C 0.089 176.281 175.900 0.487 0.000 1.154 411 Y CA -0.607 57.689 58.100 0.326 0.000 1.192 411 Y CB 1.543 40.184 38.460 0.302 0.000 1.275 411 Y HN 0.454 nan 8.280 nan 0.000 0.491 412 E N 1.617 122.170 120.200 0.589 0.000 2.187 412 E HA 0.330 4.678 4.350 -0.003 0.000 0.268 412 E C -1.644 175.023 176.600 0.112 0.000 0.896 412 E CA -1.121 55.497 56.400 0.363 0.000 0.766 412 E CB 1.308 31.196 29.700 0.314 0.000 1.142 412 E HN 0.546 nan 8.360 nan 0.000 0.408 413 L N 6.220 127.343 121.223 -0.166 0.000 2.562 413 L HA 0.025 4.363 4.340 -0.003 0.000 0.271 413 L C 0.046 176.871 176.870 -0.076 0.000 1.167 413 L CA 0.545 55.126 54.840 -0.433 0.000 0.917 413 L CB 0.374 42.284 42.059 -0.248 0.000 1.187 413 L HN 0.754 nan 8.230 nan 0.000 0.482 414 I N 3.542 124.086 120.570 -0.044 0.000 3.718 414 I HA 0.374 4.542 4.170 -0.003 0.000 0.297 414 I C 0.997 177.184 176.117 0.117 0.000 1.220 414 I CA 0.528 61.841 61.300 0.021 0.000 1.381 414 I CB -0.354 37.697 38.000 0.084 0.000 1.238 414 I HN 0.649 nan 8.210 nan 0.000 0.448 415 G N 1.115 110.031 108.800 0.193 0.000 2.706 415 G HA2 0.700 4.658 3.960 -0.003 0.000 0.297 415 G HA3 0.700 4.658 3.960 -0.003 0.000 0.297 415 G C -1.410 173.657 174.900 0.278 0.000 1.403 415 G CA -0.195 45.031 45.100 0.210 0.000 0.954 415 G HN -0.081 nan 8.290 nan 0.000 0.500 416 I N 0.985 121.707 120.570 0.253 0.000 2.607 416 I HA 0.362 4.530 4.170 -0.003 0.000 0.290 416 I C -0.836 175.412 176.117 0.217 0.000 1.129 416 I CA -1.039 60.330 61.300 0.114 0.000 1.042 416 I CB 2.691 40.615 38.000 -0.127 0.000 1.242 416 I HN 0.177 nan 8.210 nan 0.000 0.421 417 V N 4.796 124.817 119.914 0.178 0.000 2.378 417 V HA 0.380 4.498 4.120 -0.003 0.000 0.288 417 V C 0.080 176.349 176.094 0.291 0.000 1.016 417 V CA -0.469 61.994 62.300 0.272 0.000 0.840 417 V CB 1.723 33.708 31.823 0.270 0.000 0.994 417 V HN 0.822 nan 8.190 nan 0.000 0.431 418 S N 4.351 120.247 115.700 0.326 0.000 2.509 418 S HA 0.542 5.010 4.470 -0.003 0.000 0.297 418 S C -0.634 174.176 174.600 0.351 0.000 1.118 418 S CA -0.619 57.749 58.200 0.280 0.000 1.074 418 S CB 1.416 64.709 63.200 0.154 0.000 1.038 418 S HN 0.825 nan 8.310 nan 0.000 0.498 419 H N 2.270 121.439 119.070 0.164 0.000 2.457 419 H HA 0.519 5.072 4.556 -0.004 0.000 0.335 419 H C -0.923 174.387 175.328 -0.029 0.000 1.115 419 H CA -0.541 55.485 56.048 -0.037 0.000 1.219 419 H CB 0.989 30.626 29.762 -0.208 0.000 1.471 419 H HN 0.717 nan 8.280 nan 0.000 0.491 420 K N 2.992 122.968 120.400 -0.707 0.000 2.422 420 K HA 0.518 4.837 4.320 -0.003 0.000 0.251 420 K C -0.287 175.982 176.600 -0.551 0.000 0.933 420 K CA -0.441 55.596 56.287 -0.416 0.000 0.798 420 K CB 2.770 35.199 32.500 -0.118 0.000 1.238 420 K HN 0.951 nan 8.250 nan 0.000 0.428 421 G N 0.801 109.448 108.800 -0.254 0.000 2.472 421 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.205 421 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.205 421 G C -0.442 174.436 174.900 -0.037 0.000 1.270 421 G CA -0.398 44.616 45.100 -0.145 0.000 0.974 421 G HN 0.808 nan 8.290 nan 0.000 0.542 422 T N -1.544 112.998 114.554 -0.020 0.000 2.899 422 T HA 0.610 4.959 4.350 -0.003 0.000 0.284 422 T C 1.832 176.535 174.700 0.005 0.000 1.004 422 T CA 0.512 62.613 62.100 0.001 0.000 1.043 422 T CB 1.497 70.346 68.868 -0.031 0.000 1.013 422 T HN 1.543 nan 8.240 nan 0.000 0.518 423 V N 2.291 122.159 119.914 -0.076 0.000 2.218 423 V HA -0.268 3.850 4.120 -0.003 0.000 0.251 423 V C 2.529 178.426 176.094 -0.329 0.000 1.057 423 V CA 2.301 64.430 62.300 -0.286 0.000 1.022 423 V CB -0.908 30.714 31.823 -0.334 0.000 0.645 423 V HN 0.890 nan 8.190 nan 0.000 0.451 424 N N -0.014 118.550 118.700 -0.228 0.000 2.494 424 N HA -0.029 4.709 4.740 -0.003 0.000 0.182 424 N C 0.610 176.051 175.510 -0.115 0.000 1.076 424 N CA 0.578 53.513 53.050 -0.191 0.000 0.908 424 N CB 0.064 38.463 38.487 -0.145 0.000 0.967 424 N HN 0.687 nan 8.380 nan 0.000 0.449 425 E N 0.108 120.262 120.200 -0.077 0.000 3.935 425 E HA 0.336 4.684 4.350 -0.003 0.000 0.226 425 E C 0.162 176.750 176.600 -0.020 0.000 1.220 425 E CA -0.442 55.936 56.400 -0.038 0.000 1.226 425 E CB 0.891 30.569 29.700 -0.036 0.000 1.237 425 E HN 0.109 nan 8.360 nan 0.000 0.417 426 G N 0.398 109.198 108.800 0.001 0.000 2.641 426 G HA2 0.321 4.279 3.960 -0.003 0.000 0.239 426 G HA3 0.321 4.279 3.960 -0.003 0.000 0.239 426 G C -0.961 173.903 174.900 -0.060 0.000 1.402 426 G CA -0.236 44.824 45.100 -0.067 0.000 1.046 426 G HN 0.350 nan 8.290 nan 0.000 0.565 427 H N -2.120 116.714 119.070 -0.393 0.000 3.042 427 H HA 0.485 5.038 4.556 -0.004 0.000 0.345 427 H C -1.959 173.221 175.328 -0.248 0.000 1.052 427 H CA -0.734 55.190 56.048 -0.207 0.000 1.311 427 H CB 1.006 30.698 29.762 -0.117 0.000 1.810 427 H HN 0.388 nan 8.280 nan 0.000 0.505 428 Y N 4.997 125.115 120.300 -0.303 0.000 2.330 428 Y HA 0.450 4.998 4.550 -0.004 0.000 0.336 428 Y C -0.167 175.623 175.900 -0.182 0.000 1.036 428 Y CA -0.780 57.266 58.100 -0.090 0.000 1.125 428 Y CB 1.164 39.699 38.460 0.125 0.000 1.194 428 Y HN 0.419 nan 8.280 nan 0.000 0.469 429 I N 2.588 123.283 120.570 0.209 0.000 2.646 429 I HA 0.617 4.785 4.170 -0.003 0.000 0.299 429 I C -0.285 176.040 176.117 0.347 0.000 1.036 429 I CA -1.009 60.427 61.300 0.228 0.000 1.074 429 I CB 1.610 39.795 38.000 0.309 0.000 1.258 429 I HN 0.638 nan 8.210 nan 0.000 0.430 430 A N 5.322 128.310 122.820 0.279 0.000 2.340 430 A HA 0.870 5.188 4.320 -0.003 0.000 0.331 430 A C -1.502 176.284 177.584 0.335 0.000 1.140 430 A CA -0.316 51.910 52.037 0.315 0.000 0.801 430 A CB 0.951 20.020 19.000 0.115 0.000 1.234 430 A HN 0.419 nan 8.150 nan 0.000 0.469 431 F N 0.739 120.841 119.950 0.252 0.000 2.536 431 F HA 0.504 5.029 4.527 -0.004 0.000 0.322 431 F C -0.165 175.906 175.800 0.451 0.000 1.144 431 F CA -0.686 57.525 58.000 0.352 0.000 0.924 431 F CB 1.935 41.033 39.000 0.162 0.000 1.181 431 F HN 0.564 nan 8.300 nan 0.000 0.438 432 C N 2.701 122.381 119.300 0.633 0.000 2.507 432 C HA 0.547 5.005 4.460 -0.003 0.000 0.319 432 C C -0.166 174.915 174.990 0.152 0.000 1.208 432 C CA -1.333 57.898 59.018 0.356 0.000 1.619 432 C CB 1.840 29.618 27.740 0.063 0.000 2.230 432 C HN 0.747 nan 8.230 nan 0.000 0.492 433 K N 2.568 122.754 120.400 -0.355 0.000 2.213 433 K HA 0.586 4.904 4.320 -0.003 0.000 0.270 433 K C -0.762 175.656 176.600 -0.304 0.000 1.002 433 K CA -0.363 55.417 56.287 -0.846 0.000 0.868 433 K CB 0.534 32.169 32.500 -1.442 0.000 1.093 433 K HN 0.543 nan 8.250 nan 0.000 0.454 434 I N 1.792 122.255 120.570 -0.178 0.000 2.707 434 I HA 0.099 4.268 4.170 -0.003 0.000 0.309 434 I C 0.592 176.691 176.117 -0.031 0.000 1.001 434 I CA -0.388 60.932 61.300 0.034 0.000 1.129 434 I CB 1.857 40.023 38.000 0.277 0.000 1.308 434 I HN 0.657 nan 8.210 nan 0.000 0.466 435 S N 2.625 118.338 115.700 0.022 0.000 2.593 435 S HA 0.228 4.696 4.470 -0.003 0.000 0.300 435 S C 0.967 175.568 174.600 0.001 0.000 1.267 435 S CA 1.151 59.354 58.200 0.005 0.000 1.065 435 S CB -0.071 63.145 63.200 0.026 0.000 0.807 435 S HN 1.062 nan 8.310 nan 0.000 0.499 436 G N 2.951 111.739 108.800 -0.020 0.000 2.253 436 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.209 436 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.209 436 G C 1.102 175.975 174.900 -0.044 0.000 0.997 436 G CA 0.412 45.502 45.100 -0.016 0.000 0.640 436 G HN 2.152 nan 8.290 nan 0.000 0.496 437 G N -1.120 107.617 108.800 -0.106 0.000 2.159 437 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.227 437 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.227 437 G C 0.077 174.842 174.900 -0.226 0.000 0.986 437 G CA 0.876 45.884 45.100 -0.154 0.000 0.651 437 G HN 1.391 nan 8.290 nan 0.000 0.523 438 Q N -0.312 119.337 119.800 -0.251 0.000 2.288 438 Q HA 0.579 4.917 4.340 -0.003 0.000 0.258 438 Q C -0.086 175.547 176.000 -0.612 0.000 0.957 438 Q CA -0.104 55.480 55.803 -0.366 0.000 0.919 438 Q CB 0.692 29.217 28.738 -0.354 0.000 1.185 438 Q HN 0.474 nan 8.270 nan 0.000 0.408 439 W N 2.297 123.308 121.300 -0.482 0.000 2.375 439 W HA 0.607 5.265 4.660 -0.003 0.000 0.336 439 W C -0.610 175.443 176.519 -0.778 0.000 1.160 439 W CA -0.303 56.814 57.345 -0.380 0.000 1.266 439 W CB 0.839 30.247 29.460 -0.087 0.000 1.195 439 W HN 0.493 nan 8.180 nan 0.000 0.599 440 F N 1.329 121.433 119.950 0.257 0.000 2.578 440 F HA 0.324 4.849 4.527 -0.004 0.000 0.311 440 F C -0.088 175.565 175.800 -0.244 0.000 1.094 440 F CA -1.449 56.503 58.000 -0.080 0.000 0.923 440 F CB 1.781 40.611 39.000 -0.284 0.000 1.230 440 F HN 0.077 nan 8.300 nan 0.000 0.450 441 K N 2.572 122.759 120.400 -0.355 0.000 2.185 441 K HA 0.562 4.880 4.320 -0.003 0.000 0.269 441 K C -1.769 174.500 176.600 -0.551 0.000 0.987 441 K CA -0.323 55.535 56.287 -0.715 0.000 0.865 441 K CB 0.656 32.695 32.500 -0.767 0.000 1.090 441 K HN 0.541 nan 8.250 nan 0.000 0.450 442 F N 4.628 124.404 119.950 -0.290 0.000 2.366 442 F HA 0.220 4.745 4.527 -0.004 0.000 0.357 442 F C 0.990 176.740 175.800 -0.083 0.000 1.107 442 F CA -0.878 57.042 58.000 -0.134 0.000 1.208 442 F CB 0.440 39.383 39.000 -0.094 0.000 1.464 442 F HN 0.705 nan 8.300 nan 0.000 0.501 443 N N 1.305 120.030 118.700 0.041 0.000 2.020 443 N HA -0.157 4.581 4.740 -0.003 0.000 0.191 443 N C 1.158 176.746 175.510 0.130 0.000 1.089 443 N CA 2.025 55.134 53.050 0.099 0.000 0.879 443 N CB 0.179 38.719 38.487 0.088 0.000 1.057 443 N HN 0.431 nan 8.380 nan 0.000 0.428 444 D N -1.975 118.499 120.400 0.123 0.000 3.074 444 D HA 0.155 4.793 4.640 -0.003 0.000 0.227 444 D C 1.151 177.499 176.300 0.079 0.000 1.553 444 D CA 0.827 54.896 54.000 0.114 0.000 1.347 444 D CB -0.251 40.634 40.800 0.142 0.000 1.021 444 D HN 0.379 nan 8.370 nan 0.000 0.260 445 S N -0.313 115.425 115.700 0.063 0.000 2.540 445 S HA 0.260 4.728 4.470 -0.003 0.000 0.218 445 S C 0.781 175.389 174.600 0.014 0.000 0.977 445 S CA -0.190 58.034 58.200 0.040 0.000 0.918 445 S CB 0.457 63.681 63.200 0.041 0.000 0.806 445 S HN 0.073 nan 8.310 nan 0.000 0.496 446 M N 3.299 122.902 119.600 0.006 0.000 2.080 446 M HA 0.387 4.865 4.480 -0.003 0.000 0.350 446 M C -1.018 175.215 176.300 -0.111 0.000 1.143 446 M CA -0.346 54.933 55.300 -0.036 0.000 1.064 446 M CB 0.956 33.546 32.600 -0.018 0.000 1.429 446 M HN -0.018 nan 8.290 nan 0.000 0.418 447 V N 3.373 123.182 119.914 -0.176 0.000 2.465 447 V HA 0.631 4.749 4.120 -0.003 0.000 0.279 447 V C 0.320 176.262 176.094 -0.254 0.000 1.045 447 V CA -0.413 61.662 62.300 -0.375 0.000 0.938 447 V CB 1.163 32.726 31.823 -0.435 0.000 0.986 447 V HN 0.924 nan 8.190 nan 0.000 0.467 448 S N 2.193 117.751 115.700 -0.235 0.000 2.543 448 S HA 0.563 5.031 4.470 -0.003 0.000 0.271 448 S C -0.410 174.209 174.600 0.033 0.000 1.148 448 S CA -0.558 57.600 58.200 -0.070 0.000 0.914 448 S CB 1.620 64.781 63.200 -0.066 0.000 1.096 448 S HN 1.027 nan 8.310 nan 0.000 0.471 449 S N 2.753 118.529 115.700 0.127 0.000 2.584 449 S HA 0.664 5.132 4.470 -0.003 0.000 0.270 449 S C 0.058 174.652 174.600 -0.011 0.000 1.346 449 S CA -0.589 57.642 58.200 0.051 0.000 1.018 449 S CB 0.286 63.506 63.200 0.034 0.000 0.899 449 S HN 1.453 nan 8.310 nan 0.000 0.542 450 I N 0.571 121.122 120.570 -0.032 0.000 2.743 450 I HA 0.342 4.510 4.170 -0.003 0.000 0.292 450 I C -0.410 175.742 176.117 0.059 0.000 1.343 450 I CA -0.638 60.684 61.300 0.036 0.000 1.038 450 I CB 2.007 40.065 38.000 0.097 0.000 1.311 450 I HN 0.989 nan 8.210 nan 0.000 0.426 451 S N 4.877 120.604 115.700 0.044 0.000 2.568 451 S HA 0.049 4.517 4.470 -0.003 0.000 0.282 451 S C 0.919 175.537 174.600 0.031 0.000 1.338 451 S CA 0.296 58.525 58.200 0.048 0.000 1.045 451 S CB 1.519 64.734 63.200 0.024 0.000 0.873 451 S HN 0.884 nan 8.310 nan 0.000 0.516 452 Q N 1.090 120.941 119.800 0.086 0.000 2.135 452 Q HA -0.258 4.080 4.340 -0.003 0.000 0.204 452 Q C 1.960 177.895 176.000 -0.108 0.000 0.981 452 Q CA 1.990 57.784 55.803 -0.015 0.000 0.856 452 Q CB -0.320 28.541 28.738 0.205 0.000 0.902 452 Q HN 0.944 nan 8.270 nan 0.000 0.425 453 E N 0.105 120.280 120.200 -0.040 0.000 2.160 453 E HA -0.274 4.074 4.350 -0.003 0.000 0.195 453 E C 1.758 178.304 176.600 -0.091 0.000 0.991 453 E CA 1.441 57.806 56.400 -0.058 0.000 0.810 453 E CB -0.021 29.662 29.700 -0.029 0.000 0.742 453 E HN 0.589 nan 8.360 nan 0.000 0.466 454 E N -0.474 119.679 120.200 -0.079 0.000 2.230 454 E HA -0.073 4.275 4.350 -0.003 0.000 0.192 454 E C 1.869 178.395 176.600 -0.123 0.000 0.987 454 E CA 0.433 56.790 56.400 -0.072 0.000 0.841 454 E CB 0.404 30.098 29.700 -0.011 0.000 0.783 454 E HN 0.131 nan 8.360 nan 0.000 0.481 455 V N 1.209 120.996 119.914 -0.212 0.000 2.809 455 V HA -0.159 3.959 4.120 -0.003 0.000 0.256 455 V C 2.042 177.956 176.094 -0.299 0.000 1.080 455 V CA 1.015 63.069 62.300 -0.410 0.000 1.102 455 V CB -0.212 31.154 31.823 -0.761 0.000 0.705 455 V HN 0.368 nan 8.190 nan 0.000 0.475 456 L N -0.409 120.670 121.223 -0.241 0.000 2.599 456 L HA 0.068 4.406 4.340 -0.003 0.000 0.230 456 L C 1.047 177.805 176.870 -0.187 0.000 1.141 456 L CA 0.793 55.469 54.840 -0.273 0.000 0.877 456 L CB -0.190 41.727 42.059 -0.236 0.000 1.009 456 L HN 0.263 nan 8.230 nan 0.000 0.447 457 K N 0.732 121.072 120.400 -0.101 0.000 3.147 457 K HA 0.297 4.615 4.320 -0.003 0.000 0.214 457 K C -0.458 176.145 176.600 0.005 0.000 1.221 457 K CA -0.038 56.172 56.287 -0.127 0.000 1.117 457 K CB 0.589 32.950 32.500 -0.233 0.000 1.278 457 K HN 0.146 nan 8.250 nan 0.000 0.479 458 E N 0.669 121.054 120.200 0.309 0.000 2.343 458 E HA 0.130 4.479 4.350 -0.003 0.000 0.270 458 E C -0.938 175.892 176.600 0.382 0.000 0.895 458 E CA -1.101 55.437 56.400 0.230 0.000 0.767 458 E CB 1.887 31.566 29.700 -0.034 0.000 1.248 458 E HN -0.017 nan 8.360 nan 0.000 0.440 459 Q N 1.351 121.292 119.800 0.235 0.000 2.388 459 Q HA 0.161 4.499 4.340 -0.003 0.000 0.246 459 Q C -0.995 175.088 176.000 0.139 0.000 1.246 459 Q CA -0.001 55.922 55.803 0.199 0.000 0.895 459 Q CB 0.002 28.831 28.738 0.152 0.000 1.510 459 Q HN 0.480 nan 8.270 nan 0.000 0.503 460 A N 3.958 126.837 122.820 0.099 0.000 2.350 460 A HA 0.158 4.476 4.320 -0.003 0.000 0.293 460 A C -0.372 177.216 177.584 0.006 0.000 1.231 460 A CA -0.424 51.569 52.037 -0.073 0.000 0.883 460 A CB 0.085 18.883 19.000 -0.336 0.000 1.133 460 A HN 0.886 nan 8.150 nan 0.000 0.533 461 Y N 3.529 123.779 120.300 -0.084 0.000 2.284 461 Y HA 0.403 4.952 4.550 -0.002 0.000 0.293 461 Y C 0.194 175.993 175.900 -0.170 0.000 1.140 461 Y CA 0.635 58.688 58.100 -0.079 0.000 1.153 461 Y CB 0.069 38.584 38.460 0.092 0.000 1.114 461 Y HN 0.465 nan 8.280 nan 0.000 0.521 462 L N 1.699 122.729 121.223 -0.321 0.000 2.334 462 L HA 0.452 4.790 4.340 -0.003 0.000 0.273 462 L C -1.176 175.453 176.870 -0.401 0.000 1.013 462 L CA -0.677 53.860 54.840 -0.505 0.000 0.816 462 L CB 2.251 44.021 42.059 -0.482 0.000 1.278 462 L HN -0.053 nan 8.230 nan 0.000 0.431 463 L N 2.399 123.298 121.223 -0.541 0.000 2.386 463 L HA 0.531 4.869 4.340 -0.003 0.000 0.271 463 L C -1.419 175.174 176.870 -0.462 0.000 0.993 463 L CA -0.402 54.224 54.840 -0.357 0.000 0.819 463 L CB 2.147 44.097 42.059 -0.182 0.000 1.294 463 L HN 0.383 nan 8.230 nan 0.000 0.414 464 F N 2.042 121.897 119.950 -0.159 0.000 2.460 464 F HA 0.473 4.998 4.527 -0.004 0.000 0.341 464 F C -0.605 175.161 175.800 -0.056 0.000 1.130 464 F CA -0.563 57.398 58.000 -0.065 0.000 0.962 464 F CB 1.252 40.202 39.000 -0.084 0.000 1.171 464 F HN 0.179 nan 8.300 nan 0.000 0.436 465 Y N 0.955 121.339 120.300 0.140 0.000 2.341 465 Y HA 0.474 5.022 4.550 -0.004 0.000 0.338 465 Y C 0.412 176.527 175.900 0.358 0.000 0.965 465 Y CA -1.257 56.963 58.100 0.200 0.000 1.108 465 Y CB 1.962 40.446 38.460 0.040 0.000 1.180 465 Y HN 0.555 nan 8.280 nan 0.000 0.458 466 T N 1.052 115.903 114.554 0.494 0.000 2.875 466 T HA 0.474 4.822 4.350 -0.003 0.000 0.284 466 T C -0.211 174.738 174.700 0.414 0.000 0.995 466 T CA -0.725 61.650 62.100 0.458 0.000 1.060 466 T CB 1.493 70.589 68.868 0.379 0.000 0.967 466 T HN 0.434 nan 8.240 nan 0.000 0.476 467 I N 1.671 122.353 120.570 0.186 0.000 2.692 467 I HA 0.287 4.455 4.170 -0.003 0.000 0.284 467 I C 1.145 177.224 176.117 -0.063 0.000 1.159 467 I CA -0.118 61.013 61.300 -0.283 0.000 1.423 467 I CB 0.544 38.352 38.000 -0.320 0.000 1.380 467 I HN 0.841 nan 8.210 nan 0.000 0.580 468 R N 3.269 123.704 120.500 -0.110 0.000 2.622 468 R HA 0.235 4.573 4.340 -0.003 0.000 0.180 468 R C -0.272 176.003 176.300 -0.042 0.000 0.813 468 R CA -0.089 56.008 56.100 -0.005 0.000 1.049 468 R CB 0.364 30.725 30.300 0.100 0.000 1.438 468 R HN 0.739 nan 8.270 nan 0.000 0.636 469 Q N 1.221 120.981 119.800 -0.067 0.000 2.292 469 Q HA 0.364 4.702 4.340 -0.003 0.000 0.270 469 Q C -1.846 174.113 176.000 -0.068 0.000 1.024 469 Q CA -0.504 55.262 55.803 -0.062 0.000 0.768 469 Q CB 2.552 31.258 28.738 -0.053 0.000 1.250 469 Q HN -0.017 nan 8.270 nan 0.000 0.447 470 V N 5.158 125.035 119.914 -0.061 0.000 2.347 470 V HA 0.521 4.639 4.120 -0.003 0.000 0.280 470 V C -0.386 175.690 176.094 -0.030 0.000 1.021 470 V CA -0.438 61.833 62.300 -0.049 0.000 0.847 470 V CB 0.787 32.578 31.823 -0.053 0.000 0.990 470 V HN 1.041 nan 8.190 nan 0.000 0.444 471 N N 0.000 118.688 118.700 -0.020 0.000 1.763 471 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 471 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 471 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 471 N HN 0.000 nan 8.380 nan 0.000 0.667