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 1d9q_1_C DATA FIRST_RESID 18 DATA SEQUENCE IITLTSWLLQ QEQKGIIDAE LTIVLSSISM ACKQIASLVQ RANISNLTXX DATA SEQUENCE XXXXXXXGED QKKLDVISNE VFSNCLRSSG RTGIIASEEE DVPVAVEESY DATA SEQUENCE SGNYIVVFDP LDGSSNLDAA VSTGSIFGIY SPNDEcLPDF GXXXXDNTLG DATA SEQUENCE TEEQRcIVNV CQPGSNLLAA GYCMYSSSVI FVLTIGKGVF VFTLDPLYGE DATA SEQUENCE FVLTQENLQI PKSGKIYSFN EGNYKLWDEN LKKYIDDLKE PGPSGKPYSA DATA SEQUENCE RYIGSLVGDF HRTLLYGGIY GYPRDKKSKN GKLRLLYECA PMSFIVEQAG DATA SEQUENCE GKGSDGHQRV LDIQPTEIHQ RVPLYIGSTE EVEKVEKYLA 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.169 176.117 0.087 0.000 1.063 18 I CA 0.000 61.338 61.300 0.063 0.000 1.566 18 I CB 0.000 38.033 38.000 0.055 0.000 1.214 19 I N 5.430 126.070 120.570 0.117 0.000 2.452 19 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 19 I C 1.305 177.557 176.117 0.224 0.000 1.079 19 I CA 0.223 61.625 61.300 0.170 0.000 1.387 19 I CB 1.028 39.157 38.000 0.214 0.000 1.404 19 I HN 0.842 nan 8.210 nan 0.000 0.522 20 T N 3.159 117.840 114.554 0.211 0.000 2.881 20 T HA 0.301 4.651 4.350 -0.000 0.000 0.278 20 T C 1.092 175.947 174.700 0.260 0.000 0.982 20 T CA -0.759 61.475 62.100 0.223 0.000 0.989 20 T CB 1.686 70.634 68.868 0.133 0.000 1.058 20 T HN 0.397 nan 8.240 nan 0.000 0.529 21 L N 1.155 122.456 121.223 0.130 0.000 2.042 21 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 21 L C 2.594 179.456 176.870 -0.012 0.000 1.076 21 L CA 2.188 56.903 54.840 -0.208 0.000 0.749 21 L CB -1.560 40.172 42.059 -0.544 0.000 0.893 21 L HN 0.961 nan 8.230 nan 0.000 0.432 22 T N -0.930 113.631 114.554 0.011 0.000 2.684 22 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 22 T C 1.954 176.687 174.700 0.056 0.000 1.036 22 T CA 1.777 63.887 62.100 0.016 0.000 1.148 22 T CB -0.400 68.472 68.868 0.007 0.000 0.863 22 T HN 0.424 nan 8.240 nan 0.000 0.436 23 S N -0.048 115.709 115.700 0.096 0.000 2.382 23 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 23 S C 1.558 176.238 174.600 0.133 0.000 1.027 23 S CA 1.010 59.268 58.200 0.097 0.000 0.991 23 S CB -0.423 62.844 63.200 0.111 0.000 0.823 23 S HN 0.670 nan 8.310 nan 0.000 0.469 24 W N 2.301 123.619 121.300 0.031 0.000 2.355 24 W HA -0.018 4.644 4.660 0.002 0.000 0.309 24 W C 1.688 178.190 176.519 -0.029 0.000 1.206 24 W CA 0.998 58.365 57.345 0.037 0.000 1.284 24 W CB -0.434 29.134 29.460 0.180 0.000 1.145 24 W HN 0.169 nan 8.180 nan 0.000 0.502 25 L N 0.118 121.422 121.223 0.135 0.000 2.046 25 L HA -0.257 4.082 4.340 -0.000 0.000 0.208 25 L C 2.472 179.247 176.870 -0.157 0.000 1.077 25 L CA 1.265 56.071 54.840 -0.057 0.000 0.747 25 L CB -0.986 41.089 42.059 0.028 0.000 0.896 25 L HN 0.063 nan 8.230 nan 0.000 0.432 26 L N -0.898 120.271 121.223 -0.090 0.000 2.141 26 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 26 L C 2.608 179.399 176.870 -0.131 0.000 1.094 26 L CA 1.093 55.879 54.840 -0.090 0.000 0.763 26 L CB -0.397 41.634 42.059 -0.046 0.000 0.908 26 L HN 0.365 nan 8.230 nan 0.000 0.437 27 Q N -0.762 118.929 119.800 -0.182 0.000 2.123 27 Q HA -0.177 4.163 4.340 -0.000 0.000 0.199 27 Q C 2.268 178.096 176.000 -0.287 0.000 0.966 27 Q CA 0.952 56.629 55.803 -0.211 0.000 0.845 27 Q CB 0.067 28.676 28.738 -0.214 0.000 0.907 27 Q HN 0.468 nan 8.270 nan 0.000 0.439 28 Q N 0.435 119.970 119.800 -0.442 0.000 2.172 28 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 28 Q C 1.796 177.653 176.000 -0.240 0.000 0.964 28 Q CA 0.871 56.415 55.803 -0.431 0.000 0.855 28 Q CB -0.120 28.227 28.738 -0.650 0.000 0.918 28 Q HN 0.353 nan 8.270 nan 0.000 0.444 29 E N 1.073 121.157 120.200 -0.193 0.000 2.204 29 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 29 E C 1.848 178.395 176.600 -0.088 0.000 0.989 29 E CA 0.803 57.134 56.400 -0.114 0.000 0.824 29 E CB 0.266 29.911 29.700 -0.092 0.000 0.756 29 E HN 0.463 nan 8.360 nan 0.000 0.477 30 Q N 0.616 120.356 119.800 -0.100 0.000 2.049 30 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 30 Q C 1.788 177.747 176.000 -0.068 0.000 0.971 30 Q CA 1.204 56.964 55.803 -0.073 0.000 0.833 30 Q CB 0.090 28.784 28.738 -0.072 0.000 0.896 30 Q HN 0.032 nan 8.270 nan 0.000 0.434 31 K N -0.702 119.644 120.400 -0.089 0.000 2.519 31 K HA -0.028 4.292 4.320 -0.000 0.000 0.196 31 K C 0.866 177.434 176.600 -0.055 0.000 1.041 31 K CA 0.551 56.795 56.287 -0.072 0.000 0.954 31 K CB -0.011 32.433 32.500 -0.093 0.000 0.774 31 K HN 0.537 nan 8.250 nan 0.000 0.480 32 G N 1.130 109.897 108.800 -0.054 0.000 2.159 32 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 32 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 32 G C 0.794 175.678 174.900 -0.027 0.000 0.977 32 G CA 0.319 45.399 45.100 -0.032 0.000 0.652 32 G HN 0.305 nan 8.290 nan 0.000 0.531 33 I N 0.562 121.101 120.570 -0.051 0.000 2.394 33 I HA 0.090 4.260 4.170 -0.000 0.000 0.251 33 I C 1.592 177.699 176.117 -0.017 0.000 1.136 33 I CA 1.728 63.005 61.300 -0.038 0.000 1.425 33 I CB -0.193 37.760 38.000 -0.079 0.000 1.079 33 I HN 0.555 nan 8.210 nan 0.000 0.425 34 I N -2.081 118.467 120.570 -0.036 0.000 2.865 34 I HA 0.440 4.610 4.170 -0.000 0.000 0.302 34 I C -1.356 174.758 176.117 -0.004 0.000 1.140 34 I CA -1.141 60.154 61.300 -0.009 0.000 1.021 34 I CB 2.060 40.037 38.000 -0.039 0.000 1.233 34 I HN -0.160 nan 8.210 nan 0.000 0.427 35 D N 3.794 124.215 120.400 0.035 0.000 2.340 35 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 35 D C 1.040 177.349 176.300 0.014 0.000 1.080 35 D CA -0.292 53.732 54.000 0.040 0.000 0.971 35 D CB 1.891 42.746 40.800 0.092 0.000 1.137 35 D HN 0.755 nan 8.370 nan 0.000 0.475 36 A N 0.755 123.582 122.820 0.012 0.000 1.958 36 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 36 A C 1.974 179.556 177.584 -0.002 0.000 1.178 36 A CA 2.157 54.193 52.037 -0.002 0.000 0.642 36 A CB -0.966 18.037 19.000 0.004 0.000 0.816 36 A HN 0.820 nan 8.150 nan 0.000 0.453 37 E N -0.917 119.305 120.200 0.037 0.000 2.077 37 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 37 E C 1.843 178.400 176.600 -0.072 0.000 0.989 37 E CA 1.269 57.695 56.400 0.045 0.000 0.800 37 E CB -0.150 29.655 29.700 0.175 0.000 0.746 37 E HN 0.471 nan 8.360 nan 0.000 0.452 38 L N 0.619 121.746 121.223 -0.159 0.000 2.217 38 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 38 L C 2.141 178.905 176.870 -0.176 0.000 1.107 38 L CA 1.628 56.257 54.840 -0.352 0.000 0.783 38 L CB -0.458 41.348 42.059 -0.421 0.000 0.919 38 L HN 0.060 nan 8.230 nan 0.000 0.442 39 T N -0.270 114.222 114.554 -0.103 0.000 2.788 39 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 39 T C 1.960 176.613 174.700 -0.077 0.000 1.044 39 T CA 1.900 63.955 62.100 -0.075 0.000 1.139 39 T CB -0.232 68.600 68.868 -0.061 0.000 0.867 39 T HN 0.296 nan 8.240 nan 0.000 0.454 40 I N 0.594 121.118 120.570 -0.076 0.000 2.315 40 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 40 I C 2.419 178.475 176.117 -0.102 0.000 1.117 40 I CA 0.748 62.004 61.300 -0.075 0.000 1.404 40 I CB -0.310 37.660 38.000 -0.051 0.000 1.071 40 I HN 0.086 nan 8.210 nan 0.000 0.419 41 V N 1.025 120.864 119.914 -0.125 0.000 2.295 41 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 41 V C 2.362 178.372 176.094 -0.139 0.000 1.049 41 V CA 1.726 63.939 62.300 -0.145 0.000 1.024 41 V CB -0.424 31.292 31.823 -0.178 0.000 0.648 41 V HN 0.361 nan 8.190 nan 0.000 0.447 42 L N -0.329 120.828 121.223 -0.111 0.000 2.093 42 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 42 L C 2.694 179.497 176.870 -0.112 0.000 1.085 42 L CA 1.739 56.535 54.840 -0.073 0.000 0.755 42 L CB -0.557 41.509 42.059 0.012 0.000 0.904 42 L HN 0.380 nan 8.230 nan 0.000 0.435 43 S N -0.826 114.806 115.700 -0.113 0.000 2.368 43 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 43 S C 2.179 176.700 174.600 -0.132 0.000 1.029 43 S CA 1.689 59.814 58.200 -0.125 0.000 0.988 43 S CB -0.021 63.124 63.200 -0.091 0.000 0.838 43 S HN 0.392 nan 8.310 nan 0.000 0.462 44 S N 1.199 116.818 115.700 -0.135 0.000 2.383 44 S HA 0.088 4.558 4.470 -0.000 0.000 0.227 44 S C 1.715 176.216 174.600 -0.165 0.000 1.026 44 S CA 1.149 59.257 58.200 -0.153 0.000 0.981 44 S CB -0.360 62.728 63.200 -0.187 0.000 0.818 44 S HN 0.522 nan 8.310 nan 0.000 0.472 45 I N 1.982 122.448 120.570 -0.173 0.000 2.252 45 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 45 I C 2.717 178.799 176.117 -0.057 0.000 1.102 45 I CA 1.376 62.588 61.300 -0.147 0.000 1.385 45 I CB -0.508 37.312 38.000 -0.299 0.000 1.064 45 I HN 0.379 nan 8.210 nan 0.000 0.414 46 S N 1.012 116.608 115.700 -0.172 0.000 2.382 46 S HA -0.259 4.211 4.470 -0.000 0.000 0.228 46 S C 2.026 176.633 174.600 0.011 0.000 1.027 46 S CA 1.346 59.371 58.200 -0.293 0.000 0.991 46 S CB -0.523 62.275 63.200 -0.670 0.000 0.823 46 S HN 0.392 nan 8.310 nan 0.000 0.469 47 M N 3.082 122.667 119.600 -0.024 0.000 2.086 47 M HA 0.180 4.660 4.480 -0.000 0.000 0.261 47 M C 2.230 178.556 176.300 0.044 0.000 1.067 47 M CA 1.807 57.111 55.300 0.007 0.000 1.116 47 M CB -1.290 31.285 32.600 -0.043 0.000 1.348 47 M HN 0.348 nan 8.290 nan 0.000 0.407 48 A N -0.645 122.190 122.820 0.025 0.000 1.940 48 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 48 A C 2.349 180.049 177.584 0.193 0.000 1.176 48 A CA 2.003 54.081 52.037 0.067 0.000 0.631 48 A CB -1.650 17.362 19.000 0.020 0.000 0.814 48 A HN 0.745 nan 8.150 nan 0.000 0.446 49 C N -0.902 118.568 119.300 0.283 0.000 2.435 49 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 49 C C 2.655 177.891 174.990 0.410 0.000 1.321 49 C CA 1.100 60.394 59.018 0.460 0.000 1.752 49 C CB -1.021 27.058 27.740 0.566 0.000 1.959 49 C HN 0.612 nan 8.230 nan 0.000 0.500 50 K N 0.425 120.994 120.400 0.282 0.000 2.057 50 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 50 K C 2.231 178.880 176.600 0.082 0.000 1.050 50 K CA 1.268 57.646 56.287 0.151 0.000 0.935 50 K CB -0.181 32.346 32.500 0.045 0.000 0.715 50 K HN 0.608 nan 8.250 nan 0.000 0.439 51 Q N 0.443 120.286 119.800 0.072 0.000 2.079 51 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 51 Q C 2.166 178.169 176.000 0.005 0.000 0.974 51 Q CA 1.126 56.947 55.803 0.029 0.000 0.840 51 Q CB -0.072 28.683 28.738 0.028 0.000 0.898 51 Q HN 0.337 nan 8.270 nan 0.000 0.430 52 I N 0.857 121.443 120.570 0.025 0.000 2.286 52 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 52 I C 2.432 178.352 176.117 -0.329 0.000 1.115 52 I CA 0.807 62.056 61.300 -0.084 0.000 1.392 52 I CB -0.399 37.618 38.000 0.027 0.000 1.065 52 I HN 0.141 nan 8.210 nan 0.000 0.418 53 A N -0.150 122.498 122.820 -0.287 0.000 1.902 53 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 53 A C 2.505 179.999 177.584 -0.150 0.000 1.181 53 A CA 2.280 54.135 52.037 -0.303 0.000 0.623 53 A CB -0.804 18.269 19.000 0.120 0.000 0.818 53 A HN 0.382 nan 8.150 nan 0.000 0.443 54 S N -0.603 115.050 115.700 -0.078 0.000 2.382 54 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 54 S C 1.924 176.487 174.600 -0.061 0.000 1.027 54 S CA 1.327 59.496 58.200 -0.051 0.000 0.991 54 S CB -0.499 62.681 63.200 -0.032 0.000 0.823 54 S HN 0.491 nan 8.310 nan 0.000 0.469 55 L N 0.824 122.000 121.223 -0.078 0.000 2.046 55 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 55 L C 2.454 179.278 176.870 -0.076 0.000 1.077 55 L CA 1.051 55.852 54.840 -0.065 0.000 0.747 55 L CB -0.649 41.374 42.059 -0.060 0.000 0.896 55 L HN 0.228 nan 8.230 nan 0.000 0.432 56 V N -0.432 119.404 119.914 -0.131 0.000 2.343 56 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 56 V C 2.423 178.487 176.094 -0.051 0.000 1.051 56 V CA 1.710 63.945 62.300 -0.109 0.000 1.036 56 V CB -0.527 31.178 31.823 -0.196 0.000 0.654 56 V HN 0.508 nan 8.190 nan 0.000 0.451 57 Q N -0.318 119.454 119.800 -0.046 0.000 2.167 57 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 57 Q C 2.013 178.004 176.000 -0.015 0.000 0.970 57 Q CA 1.156 56.949 55.803 -0.017 0.000 0.855 57 Q CB -0.101 28.630 28.738 -0.012 0.000 0.911 57 Q HN 0.581 nan 8.270 nan 0.000 0.438 58 R N -0.483 120.004 120.500 -0.022 0.000 2.393 58 R HA 0.280 4.620 4.340 -0.000 0.000 0.244 58 R C 1.744 178.036 176.300 -0.013 0.000 0.920 58 R CA 0.351 56.441 56.100 -0.016 0.000 1.076 58 R CB 0.299 30.590 30.300 -0.017 0.000 1.119 58 R HN 0.111 nan 8.270 nan 0.000 0.524 59 A N 2.140 124.951 122.820 -0.015 0.000 1.903 59 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 59 A C 1.665 179.246 177.584 -0.005 0.000 1.191 59 A CA 1.842 53.873 52.037 -0.011 0.000 0.638 59 A CB -0.416 18.578 19.000 -0.010 0.000 0.823 59 A HN 0.253 nan 8.150 nan 0.000 0.451 60 N N 0.022 118.720 118.700 -0.003 0.000 2.104 60 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 60 N C 1.626 177.135 175.510 -0.001 0.000 1.024 60 N CA 1.745 54.795 53.050 -0.000 0.000 0.853 60 N CB -0.514 37.974 38.487 0.001 0.000 1.008 60 N HN 0.638 nan 8.380 nan 0.000 0.424 61 I N 0.301 120.869 120.570 -0.003 0.000 2.233 61 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 61 I C 1.959 178.074 176.117 -0.003 0.000 1.093 61 I CA 0.783 62.081 61.300 -0.003 0.000 1.380 61 I CB -0.274 37.723 38.000 -0.005 0.000 1.067 61 I HN -0.006 nan 8.210 nan 0.000 0.413 62 S N 1.025 116.722 115.700 -0.005 0.000 2.419 62 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 62 S C 1.602 176.200 174.600 -0.002 0.000 1.016 62 S CA 1.117 59.315 58.200 -0.004 0.000 0.974 62 S CB -0.350 62.847 63.200 -0.006 0.000 0.786 62 S HN 0.438 nan 8.310 nan 0.000 0.492 63 N N 1.253 119.952 118.700 -0.001 0.000 2.463 63 N HA 0.156 4.896 4.740 -0.000 0.000 0.181 63 N C 1.274 176.785 175.510 0.001 0.000 1.078 63 N CA 0.279 53.329 53.050 0.001 0.000 0.902 63 N CB -0.240 38.248 38.487 0.001 0.000 0.970 63 N HN 0.378 nan 8.380 nan 0.000 0.451 64 L N 0.385 121.608 121.223 0.000 0.000 2.217 64 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 64 L C 0.830 177.700 176.870 0.001 0.000 1.107 64 L CA 0.623 55.464 54.840 0.001 0.000 0.783 64 L CB -0.527 41.532 42.059 -0.000 0.000 0.919 64 L HN 0.036 nan 8.230 nan 0.000 0.442 76 E N -1.341 118.867 120.200 0.012 0.000 2.933 76 E HA 0.484 4.834 4.350 -0.000 0.000 0.175 76 E C 0.889 177.495 176.600 0.010 0.000 0.932 76 E CA 1.512 57.919 56.400 0.011 0.000 1.340 76 E CB -0.486 29.220 29.700 0.010 0.000 1.025 76 E HN 1.139 nan 8.360 nan 0.000 0.461 77 D N 0.045 120.451 120.400 0.010 0.000 2.234 77 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 77 D C 1.931 178.236 176.300 0.008 0.000 0.962 77 D CA 1.523 55.528 54.000 0.008 0.000 0.855 77 D CB -0.153 40.652 40.800 0.008 0.000 0.951 77 D HN 0.349 nan 8.370 nan 0.000 0.500 78 Q N 0.210 120.016 119.800 0.011 0.000 2.137 78 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 78 Q C 2.151 178.157 176.000 0.010 0.000 0.960 78 Q CA 1.443 57.253 55.803 0.012 0.000 0.847 78 Q CB -0.040 28.707 28.738 0.015 0.000 0.915 78 Q HN 0.476 nan 8.270 nan 0.000 0.448 79 K N -0.241 120.165 120.400 0.010 0.000 2.057 79 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 79 K C 2.376 178.981 176.600 0.009 0.000 1.049 79 K CA 1.824 58.116 56.287 0.008 0.000 0.931 79 K CB -0.183 32.321 32.500 0.008 0.000 0.714 79 K HN 0.224 nan 8.250 nan 0.000 0.440 80 K N 0.928 121.334 120.400 0.010 0.000 2.148 80 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 80 K C 1.867 178.475 176.600 0.013 0.000 1.050 80 K CA 1.223 57.517 56.287 0.011 0.000 0.942 80 K CB -0.688 31.817 32.500 0.009 0.000 0.724 80 K HN 0.013 nan 8.250 nan 0.000 0.446 81 L N 1.627 122.857 121.223 0.011 0.000 2.141 81 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 81 L C 1.512 178.395 176.870 0.022 0.000 1.094 81 L CA 1.620 56.466 54.840 0.011 0.000 0.763 81 L CB -0.220 41.840 42.059 0.003 0.000 0.908 81 L HN 0.409 nan 8.230 nan 0.000 0.437 82 D N -0.980 119.433 120.400 0.021 0.000 2.104 82 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 82 D C 2.310 178.634 176.300 0.041 0.000 0.994 82 D CA 1.610 55.625 54.000 0.025 0.000 0.830 82 D CB -0.189 40.616 40.800 0.008 0.000 0.959 82 D HN 0.212 nan 8.370 nan 0.000 0.452 83 V N 1.291 121.224 119.914 0.033 0.000 2.307 83 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 83 V C 2.561 178.687 176.094 0.053 0.000 1.045 83 V CA 1.084 63.408 62.300 0.040 0.000 1.024 83 V CB -0.382 31.457 31.823 0.027 0.000 0.651 83 V HN 0.180 nan 8.190 nan 0.000 0.449 84 I N 0.178 120.774 120.570 0.044 0.000 2.286 84 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 84 I C 2.561 178.721 176.117 0.071 0.000 1.115 84 I CA 1.526 62.853 61.300 0.046 0.000 1.392 84 I CB -0.477 37.541 38.000 0.029 0.000 1.065 84 I HN 0.252 nan 8.210 nan 0.000 0.418 85 S N 0.859 116.611 115.700 0.088 0.000 2.382 85 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 85 S C 1.765 176.499 174.600 0.224 0.000 1.027 85 S CA 1.252 59.539 58.200 0.146 0.000 0.991 85 S CB -0.346 62.943 63.200 0.149 0.000 0.823 85 S HN 0.442 nan 8.310 nan 0.000 0.469 86 N N 1.240 120.057 118.700 0.195 0.000 2.244 86 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 86 N C 1.595 177.227 175.510 0.204 0.000 1.016 86 N CA 0.810 53.999 53.050 0.232 0.000 0.866 86 N CB -0.198 38.385 38.487 0.159 0.000 0.980 86 N HN 0.570 nan 8.380 nan 0.000 0.430 87 E N -0.044 120.232 120.200 0.128 0.000 2.107 87 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 87 E C 1.858 178.496 176.600 0.064 0.000 0.982 87 E CA 0.547 56.996 56.400 0.082 0.000 0.809 87 E CB 0.134 29.866 29.700 0.053 0.000 0.756 87 E HN 0.054 nan 8.360 nan 0.000 0.459 88 V N 1.231 121.194 119.914 0.082 0.000 2.343 88 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 88 V C 2.000 178.109 176.094 0.025 0.000 1.051 88 V CA 1.704 64.035 62.300 0.052 0.000 1.036 88 V CB -0.471 31.397 31.823 0.074 0.000 0.654 88 V HN 0.242 nan 8.190 nan 0.000 0.451 89 F N 1.458 121.348 119.950 -0.099 0.000 2.095 89 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 89 F C 2.588 178.272 175.800 -0.194 0.000 1.104 89 F CA 2.028 59.868 58.000 -0.266 0.000 1.232 89 F CB -0.488 38.235 39.000 -0.461 0.000 0.987 89 F HN 0.105 nan 8.300 nan 0.000 0.475 90 S N 0.842 116.459 115.700 -0.137 0.000 2.370 90 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 90 S C 1.687 176.160 174.600 -0.212 0.000 1.033 90 S CA 1.522 59.607 58.200 -0.193 0.000 1.011 90 S CB -0.579 62.614 63.200 -0.012 0.000 0.852 90 S HN 0.469 nan 8.310 nan 0.000 0.457 91 N N 0.938 119.556 118.700 -0.137 0.000 2.188 91 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 91 N C 1.640 177.060 175.510 -0.150 0.000 1.018 91 N CA 0.901 53.886 53.050 -0.108 0.000 0.858 91 N CB -0.789 37.662 38.487 -0.060 0.000 0.989 91 N HN 0.377 nan 8.380 nan 0.000 0.426 92 C N -0.056 119.120 119.300 -0.207 0.000 2.448 92 C HA 0.124 4.584 4.460 -0.000 0.000 0.280 92 C C 1.858 176.677 174.990 -0.284 0.000 1.398 92 C CA 0.107 58.995 59.018 -0.216 0.000 1.774 92 C CB -0.941 26.676 27.740 -0.206 0.000 1.888 92 C HN 0.284 nan 8.230 nan 0.000 0.519 93 L N -0.066 120.909 121.223 -0.414 0.000 2.910 93 L HA 0.259 4.599 4.340 -0.000 0.000 0.252 93 L C 2.108 178.810 176.870 -0.280 0.000 1.195 93 L CA 0.380 54.970 54.840 -0.416 0.000 1.003 93 L CB -0.616 41.019 42.059 -0.706 0.000 1.328 93 L HN 0.156 nan 8.230 nan 0.000 0.540 94 R N -0.145 120.244 120.500 -0.185 0.000 2.189 94 R HA -0.111 4.229 4.340 -0.000 0.000 0.223 94 R C 2.195 178.516 176.300 0.034 0.000 1.092 94 R CA 1.385 57.438 56.100 -0.079 0.000 0.989 94 R CB 0.148 30.425 30.300 -0.037 0.000 0.876 94 R HN 0.473 nan 8.270 nan 0.000 0.457 95 S N -1.573 114.132 115.700 0.007 0.000 2.561 95 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 95 S C 1.501 176.179 174.600 0.129 0.000 0.977 95 S CA 0.753 59.006 58.200 0.089 0.000 0.926 95 S CB 0.551 63.763 63.200 0.021 0.000 0.769 95 S HN 0.145 nan 8.310 nan 0.000 0.533 96 S N 0.286 115.972 115.700 -0.023 0.000 2.499 96 S HA 0.609 5.079 4.470 -0.000 0.000 0.225 96 S C 0.864 175.227 174.600 -0.394 0.000 1.050 96 S CA 0.244 58.395 58.200 -0.082 0.000 0.928 96 S CB 0.659 63.790 63.200 -0.115 0.000 0.803 96 S HN 0.869 nan 8.310 nan 0.000 0.506 97 G N 0.159 108.540 108.800 -0.698 0.000 2.430 97 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 97 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 97 G C -1.400 173.088 174.900 -0.686 0.000 1.330 97 G CA -0.421 43.948 45.100 -1.217 0.000 0.813 97 G HN 0.379 nan 8.290 nan 0.000 0.487 98 R N -1.188 119.037 120.500 -0.460 0.000 2.500 98 R HA 0.916 5.256 4.340 -0.000 0.000 0.277 98 R C 0.311 176.563 176.300 -0.081 0.000 1.026 98 R CA 0.190 56.202 56.100 -0.148 0.000 1.058 98 R CB 1.224 31.511 30.300 -0.021 0.000 1.078 98 R HN 1.892 nan 8.270 nan 0.000 0.509 99 T N -0.372 114.170 114.554 -0.021 0.000 2.861 99 T HA 0.711 5.061 4.350 -0.000 0.000 0.287 99 T C 0.151 174.891 174.700 0.066 0.000 1.003 99 T CA 0.099 62.228 62.100 0.048 0.000 0.977 99 T CB 1.443 70.368 68.868 0.094 0.000 0.996 99 T HN 1.152 nan 8.240 nan 0.000 0.448 100 G N 2.633 111.481 108.800 0.079 0.000 2.568 100 G HA2 0.753 4.713 3.960 -0.000 0.000 0.313 100 G HA3 0.753 4.713 3.960 -0.000 0.000 0.313 100 G C -1.141 173.798 174.900 0.065 0.000 1.227 100 G CA -0.960 44.177 45.100 0.061 0.000 0.979 100 G HN 0.875 nan 8.290 nan 0.000 0.486 101 I N 0.508 121.102 120.570 0.041 0.000 2.436 101 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 101 I C -0.466 175.645 176.117 -0.010 0.000 1.010 101 I CA -0.564 60.748 61.300 0.020 0.000 1.098 101 I CB 2.313 40.329 38.000 0.026 0.000 1.266 101 I HN 0.201 nan 8.210 nan 0.000 0.434 102 I N 6.277 126.817 120.570 -0.051 0.000 2.269 102 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 102 I C 0.934 176.997 176.117 -0.090 0.000 1.106 102 I CA -0.271 60.983 61.300 -0.077 0.000 1.248 102 I CB 0.746 38.658 38.000 -0.147 0.000 1.444 102 I HN 0.645 nan 8.210 nan 0.000 0.497 103 A N 4.570 127.362 122.820 -0.047 0.000 2.586 103 A HA 0.292 4.612 4.320 -0.000 0.000 0.231 103 A C 0.968 178.523 177.584 -0.049 0.000 1.055 103 A CA 0.298 52.312 52.037 -0.038 0.000 0.756 103 A CB 0.034 19.023 19.000 -0.017 0.000 0.988 103 A HN 0.864 nan 8.150 nan 0.000 0.509 104 S N 1.278 116.953 115.700 -0.042 0.000 2.498 104 S HA 0.483 4.953 4.470 -0.000 0.000 0.314 104 S C 1.139 175.726 174.600 -0.021 0.000 1.141 104 S CA 0.534 58.711 58.200 -0.039 0.000 1.087 104 S CB -0.348 62.833 63.200 -0.032 0.000 1.178 104 S HN 1.208 nan 8.310 nan 0.000 0.533 105 E N 2.857 123.047 120.200 -0.017 0.000 2.005 105 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 105 E C 1.188 177.787 176.600 -0.001 0.000 0.987 105 E CA 1.535 57.932 56.400 -0.006 0.000 0.814 105 E CB -0.609 29.091 29.700 -0.000 0.000 0.772 105 E HN 0.899 nan 8.360 nan 0.000 0.453 106 E N -0.974 119.226 120.200 -0.000 0.000 3.553 106 E HA 0.406 4.756 4.350 -0.000 0.000 0.546 106 E C 1.626 178.227 176.600 0.003 0.000 0.242 106 E CA 0.414 56.817 56.400 0.004 0.000 3.197 106 E CB 0.023 29.727 29.700 0.007 0.000 2.344 106 E HN 0.429 nan 8.360 nan 0.000 0.359 107 E N 1.670 121.873 120.200 0.006 0.000 2.349 107 E HA 0.063 4.413 4.350 -0.000 0.000 0.201 107 E C -0.832 175.768 176.600 -0.001 0.000 1.087 107 E CA -0.003 56.402 56.400 0.008 0.000 1.128 107 E CB -0.355 29.357 29.700 0.019 0.000 1.188 107 E HN 0.169 nan 8.360 nan 0.000 0.445 108 D N -0.527 119.866 120.400 -0.012 0.000 2.229 108 D HA 0.382 5.022 4.640 -0.000 0.000 0.249 108 D C 0.056 176.333 176.300 -0.039 0.000 1.027 108 D CA -0.584 53.400 54.000 -0.026 0.000 0.923 108 D CB 2.132 42.914 40.800 -0.029 0.000 1.174 108 D HN 0.124 nan 8.370 nan 0.000 0.443 109 V N 3.506 123.388 119.914 -0.054 0.000 2.614 109 V HA 0.175 4.295 4.120 -0.000 0.000 0.291 109 V C -1.856 174.179 176.094 -0.098 0.000 1.049 109 V CA -1.161 61.101 62.300 -0.064 0.000 1.038 109 V CB 0.913 32.695 31.823 -0.069 0.000 0.980 109 V HN 0.420 nan 8.190 nan 0.000 0.481 110 P HA 0.151 nan 4.420 nan 0.000 0.271 110 P C -0.641 176.583 177.300 -0.127 0.000 1.220 110 P CA 0.049 63.091 63.100 -0.096 0.000 0.768 110 P CB 0.984 32.657 31.700 -0.045 0.000 0.848 111 V N 3.398 123.188 119.914 -0.207 0.000 2.481 111 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 111 V C 0.753 176.786 176.094 -0.101 0.000 1.042 111 V CA -0.603 61.561 62.300 -0.228 0.000 0.928 111 V CB 1.193 32.711 31.823 -0.508 0.000 0.986 111 V HN 0.700 nan 8.190 nan 0.000 0.462 112 A N 4.903 127.708 122.820 -0.025 0.000 2.274 112 A HA 0.739 5.059 4.320 -0.000 0.000 0.309 112 A C -0.619 177.025 177.584 0.099 0.000 1.226 112 A CA -0.410 51.664 52.037 0.062 0.000 0.853 112 A CB 0.862 19.915 19.000 0.087 0.000 1.146 112 A HN 0.669 nan 8.150 nan 0.000 0.518 113 V N 3.438 123.436 119.914 0.141 0.000 2.378 113 V HA 0.372 4.492 4.120 -0.000 0.000 0.288 113 V C -0.074 176.139 176.094 0.198 0.000 1.016 113 V CA -0.601 61.800 62.300 0.169 0.000 0.840 113 V CB 1.451 33.343 31.823 0.115 0.000 0.994 113 V HN 0.935 nan 8.190 nan 0.000 0.431 114 E N 4.336 124.687 120.200 0.253 0.000 2.151 114 E HA 0.370 4.720 4.350 -0.000 0.000 0.275 114 E C -1.000 175.659 176.600 0.097 0.000 0.936 114 E CA -0.438 56.059 56.400 0.163 0.000 0.777 114 E CB 1.911 31.716 29.700 0.176 0.000 1.108 114 E HN 0.826 nan 8.360 nan 0.000 0.401 115 E N 3.212 123.423 120.200 0.017 0.000 2.155 115 E HA 0.267 4.617 4.350 -0.000 0.000 0.264 115 E C -0.929 175.623 176.600 -0.080 0.000 0.886 115 E CA -0.566 55.840 56.400 0.010 0.000 0.752 115 E CB 1.120 30.832 29.700 0.019 0.000 1.133 115 E HN 0.351 nan 8.360 nan 0.000 0.414 116 S N 3.124 118.804 115.700 -0.033 0.000 2.563 116 S HA -0.055 4.415 4.470 -0.000 0.000 0.284 116 S C 0.532 175.093 174.600 -0.066 0.000 1.331 116 S CA -0.129 58.021 58.200 -0.083 0.000 1.047 116 S CB 0.180 63.430 63.200 0.084 0.000 0.859 116 S HN 0.497 nan 8.310 nan 0.000 0.514 117 Y N 1.772 122.096 120.300 0.039 0.000 2.224 117 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 117 Y C 2.847 178.760 175.900 0.021 0.000 1.146 117 Y CA 1.301 59.415 58.100 0.023 0.000 1.182 117 Y CB -0.946 37.523 38.460 0.014 0.000 0.983 117 Y HN 0.775 nan 8.280 nan 0.000 0.524 118 S N -1.300 114.508 115.700 0.180 0.000 2.453 118 S HA 0.110 4.580 4.470 -0.000 0.000 0.231 118 S C 2.010 176.637 174.600 0.045 0.000 1.005 118 S CA 0.705 58.965 58.200 0.099 0.000 0.949 118 S CB -0.582 62.671 63.200 0.088 0.000 0.774 118 S HN 0.661 nan 8.310 nan 0.000 0.510 119 G N 1.513 110.336 108.800 0.038 0.000 2.159 119 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 119 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 119 G C 0.688 175.552 174.900 -0.061 0.000 0.977 119 G CA 0.320 45.422 45.100 0.003 0.000 0.652 119 G HN 0.508 nan 8.290 nan 0.000 0.531 120 N N -0.701 117.923 118.700 -0.126 0.000 2.395 120 N HA 0.163 4.903 4.740 -0.000 0.000 0.175 120 N C 0.250 175.391 175.510 -0.614 0.000 1.029 120 N CA 0.990 53.798 53.050 -0.404 0.000 0.897 120 N CB 0.121 38.266 38.487 -0.570 0.000 0.991 120 N HN 0.596 nan 8.380 nan 0.000 0.441 121 Y N -0.587 119.743 120.300 0.050 0.000 2.553 121 Y HA 0.574 5.125 4.550 0.001 0.000 0.347 121 Y C -0.411 175.539 175.900 0.083 0.000 1.019 121 Y CA -0.868 57.276 58.100 0.073 0.000 1.032 121 Y CB 2.249 40.748 38.460 0.065 0.000 1.284 121 Y HN -0.308 nan 8.280 nan 0.000 0.466 122 I N 2.471 123.232 120.570 0.318 0.000 2.533 122 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 122 I C -1.385 174.934 176.117 0.336 0.000 1.056 122 I CA -1.015 60.440 61.300 0.257 0.000 1.057 122 I CB 2.079 40.198 38.000 0.198 0.000 1.240 122 I HN 0.261 nan 8.210 nan 0.000 0.423 123 V N 6.939 127.035 119.914 0.303 0.000 2.384 123 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 123 V C -0.116 176.196 176.094 0.363 0.000 1.020 123 V CA -0.701 61.815 62.300 0.360 0.000 0.850 123 V CB 1.910 33.951 31.823 0.364 0.000 0.987 123 V HN 0.372 nan 8.190 nan 0.000 0.436 124 V N 5.979 126.130 119.914 0.395 0.000 2.333 124 V HA 0.415 4.535 4.120 -0.000 0.000 0.274 124 V C -0.579 175.700 176.094 0.308 0.000 1.028 124 V CA -0.347 62.150 62.300 0.328 0.000 0.851 124 V CB 1.103 33.155 31.823 0.382 0.000 1.000 124 V HN 0.707 nan 8.190 nan 0.000 0.456 125 F N 4.008 123.917 119.950 -0.069 0.000 2.449 125 F HA 0.532 5.058 4.527 -0.001 0.000 0.342 125 F C -0.076 175.605 175.800 -0.199 0.000 1.127 125 F CA -0.707 57.147 58.000 -0.244 0.000 0.975 125 F CB 1.400 39.803 39.000 -0.995 0.000 1.146 125 F HN 0.429 nan 8.300 nan 0.000 0.444 126 D N 8.900 128.970 120.400 -0.550 0.000 2.428 126 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 126 D C -1.590 174.255 176.300 -0.758 0.000 1.123 126 D CA -2.359 51.372 54.000 -0.449 0.000 0.869 126 D CB 1.691 42.341 40.800 -0.250 0.000 1.032 126 D HN 0.258 nan 8.370 nan 0.000 0.506 127 P HA -0.144 nan 4.420 nan 0.000 0.215 127 P C 0.210 177.437 177.300 -0.122 0.000 1.157 127 P CA 1.021 63.942 63.100 -0.298 0.000 0.874 127 P CB 0.773 32.492 31.700 0.033 0.000 0.790 128 L N -0.751 120.420 121.223 -0.087 0.000 2.376 128 L HA 0.271 4.611 4.340 -0.000 0.000 0.258 128 L C 0.814 177.653 176.870 -0.051 0.000 1.013 128 L CA -0.757 54.079 54.840 -0.006 0.000 0.822 128 L CB 2.073 44.148 42.059 0.027 0.000 1.388 128 L HN -0.207 nan 8.230 nan 0.000 0.413 129 D N -0.558 119.824 120.400 -0.030 0.000 2.328 129 D HA 0.231 4.871 4.640 -0.000 0.000 0.226 129 D C 0.365 176.645 176.300 -0.034 0.000 1.066 129 D CA 0.192 54.157 54.000 -0.058 0.000 0.861 129 D CB 0.670 41.422 40.800 -0.080 0.000 0.912 129 D HN 0.577 nan 8.370 nan 0.000 0.521 130 G N -1.289 107.501 108.800 -0.016 0.000 2.506 130 G HA2 0.382 4.342 3.960 -0.000 0.000 0.292 130 G HA3 0.382 4.342 3.960 -0.000 0.000 0.292 130 G C -0.410 174.492 174.900 0.003 0.000 1.425 130 G CA -0.233 44.867 45.100 -0.002 0.000 0.788 130 G HN 0.156 nan 8.290 nan 0.000 0.490 131 S N -1.637 114.069 115.700 0.010 0.000 2.730 131 S HA 0.501 4.971 4.470 -0.000 0.000 0.244 131 S C 0.502 175.114 174.600 0.019 0.000 1.022 131 S CA 0.483 58.690 58.200 0.011 0.000 1.014 131 S CB 0.586 63.789 63.200 0.006 0.000 0.963 131 S HN 1.087 nan 8.310 nan 0.000 0.540 132 S N 1.139 116.854 115.700 0.025 0.000 2.451 132 S HA 0.461 4.931 4.470 -0.000 0.000 0.301 132 S C 0.656 175.271 174.600 0.026 0.000 1.116 132 S CA -0.623 57.594 58.200 0.030 0.000 1.093 132 S CB 0.758 63.983 63.200 0.042 0.000 1.017 132 S HN 0.256 nan 8.310 nan 0.000 0.482 133 N N 3.148 121.862 118.700 0.024 0.000 2.188 133 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 133 N C 1.568 177.092 175.510 0.022 0.000 1.018 133 N CA 0.878 53.941 53.050 0.021 0.000 0.858 133 N CB -0.640 37.858 38.487 0.018 0.000 0.989 133 N HN 0.638 nan 8.380 nan 0.000 0.426 134 L N 1.473 122.712 121.223 0.026 0.000 2.012 134 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 134 L C 1.007 177.892 176.870 0.025 0.000 1.073 134 L CA 1.902 56.759 54.840 0.028 0.000 0.748 134 L CB -0.551 41.530 42.059 0.037 0.000 0.891 134 L HN -0.001 nan 8.230 nan 0.000 0.431 135 D N -0.303 120.113 120.400 0.027 0.000 2.348 135 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 135 D C 1.445 177.748 176.300 0.005 0.000 0.970 135 D CA 1.079 55.087 54.000 0.013 0.000 0.889 135 D CB 0.099 40.913 40.800 0.024 0.000 0.912 135 D HN 0.503 nan 8.370 nan 0.000 0.524 136 A N -0.128 122.702 122.820 0.016 0.000 2.535 136 A HA 0.555 4.875 4.320 -0.000 0.000 0.273 136 A C 1.867 179.465 177.584 0.023 0.000 1.267 136 A CA 0.361 52.411 52.037 0.021 0.000 0.940 136 A CB 0.222 19.238 19.000 0.028 0.000 1.101 136 A HN 0.081 nan 8.150 nan 0.000 0.521 137 A N -0.038 122.793 122.820 0.018 0.000 1.933 137 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 137 A C 1.911 179.507 177.584 0.020 0.000 1.175 137 A CA 2.376 54.424 52.037 0.018 0.000 0.628 137 A CB -0.434 18.576 19.000 0.016 0.000 0.814 137 A HN 1.287 nan 8.150 nan 0.000 0.444 138 V N -4.344 115.582 119.914 0.020 0.000 3.539 138 V HA 0.389 4.509 4.120 -0.000 0.000 0.262 138 V C 0.482 176.598 176.094 0.037 0.000 1.381 138 V CA 0.863 63.178 62.300 0.025 0.000 1.060 138 V CB -0.411 31.423 31.823 0.018 0.000 0.842 138 V HN 0.893 nan 8.190 nan 0.000 0.445 139 S N -1.166 114.555 115.700 0.034 0.000 2.588 139 S HA 0.792 5.262 4.470 -0.000 0.000 0.269 139 S C -0.601 174.032 174.600 0.055 0.000 1.157 139 S CA 0.304 58.535 58.200 0.051 0.000 0.824 139 S CB 2.268 65.482 63.200 0.024 0.000 1.126 139 S HN 0.811 nan 8.310 nan 0.000 0.464 140 T N -0.903 113.709 114.554 0.096 0.000 2.658 140 T HA 0.816 5.166 4.350 -0.000 0.000 0.306 140 T C -0.725 174.047 174.700 0.120 0.000 1.544 140 T CA 0.131 62.294 62.100 0.105 0.000 0.991 140 T CB 0.816 69.769 68.868 0.141 0.000 1.774 140 T HN 2.234 nan 8.240 nan 0.000 0.479 141 G N 0.476 109.350 108.800 0.122 0.000 2.368 141 G HA2 0.517 4.477 3.960 -0.000 0.000 0.293 141 G HA3 0.517 4.477 3.960 -0.000 0.000 0.293 141 G C -1.565 173.362 174.900 0.044 0.000 1.467 141 G CA -0.346 44.737 45.100 -0.030 0.000 0.804 141 G HN 0.787 nan 8.290 nan 0.000 0.535 142 S N -0.669 115.049 115.700 0.030 0.000 2.549 142 S HA 0.796 5.266 4.470 -0.000 0.000 0.297 142 S C -0.263 174.305 174.600 -0.054 0.000 1.115 142 S CA -0.449 57.718 58.200 -0.054 0.000 1.059 142 S CB 1.251 64.506 63.200 0.092 0.000 1.046 142 S HN 0.539 nan 8.310 nan 0.000 0.506 143 I N 3.088 123.538 120.570 -0.200 0.000 2.582 143 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 143 I C -1.116 174.979 176.117 -0.037 0.000 1.066 143 I CA -0.847 60.383 61.300 -0.116 0.000 1.053 143 I CB 1.632 39.535 38.000 -0.161 0.000 1.241 143 I HN 0.690 nan 8.210 nan 0.000 0.421 144 F N 2.707 122.649 119.950 -0.013 0.000 2.626 144 F HA 0.982 5.509 4.527 -0.001 0.000 0.311 144 F C -0.411 175.444 175.800 0.092 0.000 1.088 144 F CA -1.023 57.035 58.000 0.096 0.000 0.949 144 F CB 1.725 40.895 39.000 0.283 0.000 1.322 144 F HN 0.434 nan 8.300 nan 0.000 0.461 145 G N 1.484 110.466 108.800 0.303 0.000 2.731 145 G HA2 0.657 4.617 3.960 -0.000 0.000 0.298 145 G HA3 0.657 4.617 3.960 -0.000 0.000 0.298 145 G C -2.029 172.955 174.900 0.140 0.000 1.424 145 G CA -0.921 44.228 45.100 0.081 0.000 1.029 145 G HN 0.799 nan 8.290 nan 0.000 0.518 146 I N 1.519 122.063 120.570 -0.042 0.000 2.389 146 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 146 I C -0.886 175.141 176.117 -0.151 0.000 0.999 146 I CA -0.766 60.569 61.300 0.058 0.000 1.129 146 I CB 1.524 39.600 38.000 0.127 0.000 1.288 146 I HN 0.406 nan 8.210 nan 0.000 0.444 147 Y N 2.926 123.323 120.300 0.160 0.000 2.587 147 Y HA 0.427 4.977 4.550 0.000 0.000 0.337 147 Y C 0.521 176.508 175.900 0.146 0.000 1.065 147 Y CA -0.870 57.296 58.100 0.110 0.000 1.126 147 Y CB 1.959 40.455 38.460 0.060 0.000 1.279 147 Y HN 0.369 nan 8.280 nan 0.000 0.489 148 S N 3.807 119.646 115.700 0.232 0.000 2.516 148 S HA 0.426 4.896 4.470 -0.000 0.000 0.268 148 S C -2.654 171.982 174.600 0.060 0.000 1.251 148 S CA -1.834 56.412 58.200 0.077 0.000 1.153 148 S CB -0.231 62.982 63.200 0.021 0.000 1.009 148 S HN 0.298 nan 8.310 nan 0.000 0.479 149 P HA 0.274 nan 4.420 nan 0.000 0.272 149 P C -0.316 176.981 177.300 -0.004 0.000 1.254 149 P CA -0.186 62.928 63.100 0.023 0.000 0.795 149 P CB 0.428 32.140 31.700 0.020 0.000 1.022 150 N N -0.953 117.744 118.700 -0.006 0.000 2.291 150 N HA 0.225 4.965 4.740 -0.000 0.000 0.244 150 N C -1.002 174.503 175.510 -0.009 0.000 1.216 150 N CA -0.032 53.012 53.050 -0.010 0.000 0.879 150 N CB 0.389 38.872 38.487 -0.007 0.000 1.167 150 N HN 0.434 nan 8.380 nan 0.000 0.515 151 D N -1.969 118.427 120.400 -0.007 0.000 2.804 151 D HA 0.275 4.915 4.640 -0.000 0.000 0.309 151 D C -1.427 174.874 176.300 0.002 0.000 1.311 151 D CA -0.366 53.632 54.000 -0.003 0.000 0.765 151 D CB 0.646 41.443 40.800 -0.004 0.000 1.293 151 D HN -0.017 nan 8.370 nan 0.000 0.434 152 E N -0.406 119.798 120.200 0.006 0.000 2.166 152 E HA 0.554 4.904 4.350 -0.000 0.000 0.275 152 E C -0.066 176.542 176.600 0.013 0.000 0.941 152 E CA -0.544 55.864 56.400 0.013 0.000 0.784 152 E CB 1.180 30.891 29.700 0.018 0.000 1.115 152 E HN 0.593 nan 8.360 nan 0.000 0.399 153 c N 1.010 119.620 118.600 0.016 0.000 2.735 153 c HA 0.530 5.100 4.570 -0.000 0.000 0.444 153 c C 1.439 175.542 174.090 0.022 0.000 1.331 153 c CA 0.632 56.970 56.329 0.016 0.000 2.225 153 c CB -0.391 42.127 42.510 0.013 0.000 2.917 153 c HN 1.044 nan 8.230 nan 0.000 0.567 154 L N 1.420 122.659 121.223 0.027 0.000 2.462 154 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 154 L C -0.201 176.688 176.870 0.031 0.000 1.166 154 L CA 0.361 55.219 54.840 0.030 0.000 0.880 154 L CB -1.610 40.467 42.059 0.029 0.000 1.142 154 L HN 0.346 nan 8.230 nan 0.000 0.473 155 P HA 0.435 nan 4.420 nan 0.000 0.203 155 P C 0.336 177.658 177.300 0.037 0.000 1.211 155 P CA 2.254 65.372 63.100 0.030 0.000 0.913 155 P CB 0.014 31.729 31.700 0.025 0.000 0.745 156 D N -6.414 114.009 120.400 0.038 0.000 2.783 156 D HA 0.592 5.232 4.640 -0.000 0.000 0.253 156 D C -0.623 175.702 176.300 0.041 0.000 1.206 156 D CA 0.145 54.173 54.000 0.045 0.000 0.740 156 D CB 0.017 40.840 40.800 0.039 0.000 1.313 156 D HN 0.599 nan 8.370 nan 0.000 0.427 157 F N -1.362 118.617 119.950 0.048 0.000 2.010 157 F HA 0.980 5.507 4.527 -0.000 0.000 0.218 157 F C 1.736 177.559 175.800 0.039 0.000 1.296 157 F CA 1.232 59.256 58.000 0.040 0.000 1.176 157 F CB -0.048 38.977 39.000 0.041 0.000 2.064 157 F HN 2.563 nan 8.300 nan 0.000 0.107 164 N N 0.162 118.876 118.700 0.024 0.000 2.421 164 N HA 0.330 5.070 4.740 -0.000 0.000 0.201 164 N C 1.026 176.552 175.510 0.027 0.000 1.198 164 N CA 0.787 53.854 53.050 0.028 0.000 0.838 164 N CB 0.126 38.633 38.487 0.034 0.000 1.011 164 N HN 0.616 nan 8.380 nan 0.000 0.463 165 T N 1.464 116.030 114.554 0.021 0.000 2.888 165 T HA 0.306 4.656 4.350 -0.000 0.000 0.301 165 T C 0.493 175.203 174.700 0.016 0.000 1.001 165 T CA -0.114 61.995 62.100 0.016 0.000 1.147 165 T CB 0.446 69.320 68.868 0.011 0.000 0.931 165 T HN 0.341 nan 8.240 nan 0.000 0.541 166 L N 3.009 124.241 121.223 0.015 0.000 2.349 166 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 166 L C 1.343 178.222 176.870 0.014 0.000 1.115 166 L CA -0.651 54.200 54.840 0.017 0.000 0.820 166 L CB 0.415 42.487 42.059 0.021 0.000 1.135 166 L HN 0.721 nan 8.230 nan 0.000 0.445 167 G N 1.043 109.852 108.800 0.015 0.000 2.588 167 G HA2 0.225 4.185 3.960 -0.000 0.000 0.281 167 G HA3 0.225 4.185 3.960 -0.000 0.000 0.281 167 G C 0.820 175.729 174.900 0.015 0.000 1.236 167 G CA -0.268 44.840 45.100 0.013 0.000 0.969 167 G HN 0.664 nan 8.290 nan 0.000 0.504 168 T N 0.160 114.722 114.554 0.013 0.000 2.699 168 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 168 T C 2.700 177.409 174.700 0.014 0.000 1.036 168 T CA 2.448 64.556 62.100 0.014 0.000 1.147 168 T CB -0.420 68.455 68.868 0.012 0.000 0.862 168 T HN 0.758 nan 8.240 nan 0.000 0.446 169 E N 1.628 121.836 120.200 0.012 0.000 2.072 169 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 169 E C 1.901 178.508 176.600 0.012 0.000 0.985 169 E CA 1.448 57.854 56.400 0.010 0.000 0.801 169 E CB -0.779 28.927 29.700 0.009 0.000 0.750 169 E HN 0.709 nan 8.360 nan 0.000 0.452 170 E N 0.281 120.490 120.200 0.015 0.000 2.150 170 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 170 E C 2.286 178.899 176.600 0.022 0.000 0.985 170 E CA 1.195 57.606 56.400 0.018 0.000 0.814 170 E CB -0.031 29.682 29.700 0.021 0.000 0.752 170 E HN 0.636 nan 8.360 nan 0.000 0.466 171 Q N -0.104 119.712 119.800 0.026 0.000 2.167 171 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 171 Q C 2.150 178.166 176.000 0.028 0.000 0.970 171 Q CA 0.977 56.803 55.803 0.039 0.000 0.855 171 Q CB -0.005 28.761 28.738 0.046 0.000 0.911 171 Q HN -0.006 nan 8.270 nan 0.000 0.438 172 R N 0.573 121.082 120.500 0.015 0.000 2.075 172 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 172 R C 2.240 178.536 176.300 -0.007 0.000 1.126 172 R CA 1.465 57.567 56.100 0.003 0.000 0.963 172 R CB -1.143 29.159 30.300 0.003 0.000 0.858 172 R HN 0.341 nan 8.270 nan 0.000 0.435 173 c N -0.313 118.286 118.600 -0.003 0.000 2.429 173 c HA 0.011 4.581 4.570 -0.000 0.000 0.277 173 c C 2.469 176.546 174.090 -0.022 0.000 1.262 173 c CA 0.706 57.030 56.329 -0.009 0.000 1.733 173 c CB -1.036 41.473 42.510 -0.000 0.000 2.010 173 c HN 0.619 nan 8.230 nan 0.000 0.483 174 I N 0.344 120.905 120.570 -0.015 0.000 2.252 174 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 174 I C 2.463 178.531 176.117 -0.082 0.000 1.102 174 I CA 1.379 62.659 61.300 -0.033 0.000 1.385 174 I CB -0.402 37.607 38.000 0.015 0.000 1.064 174 I HN 0.167 nan 8.210 nan 0.000 0.414 175 V N 1.188 121.066 119.914 -0.059 0.000 2.490 175 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 175 V C 2.047 178.081 176.094 -0.099 0.000 1.061 175 V CA 1.751 63.995 62.300 -0.095 0.000 1.064 175 V CB -0.776 31.011 31.823 -0.061 0.000 0.670 175 V HN 0.452 nan 8.190 nan 0.000 0.461 176 N N -0.257 118.401 118.700 -0.069 0.000 2.250 176 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 176 N C 1.698 177.167 175.510 -0.068 0.000 1.017 176 N CA 0.923 53.938 53.050 -0.058 0.000 0.866 176 N CB -0.226 38.239 38.487 -0.036 0.000 0.985 176 N HN 0.308 nan 8.380 nan 0.000 0.429 177 V N 0.592 120.460 119.914 -0.078 0.000 2.548 177 V HA -0.072 4.048 4.120 -0.000 0.000 0.249 177 V C 0.534 176.545 176.094 -0.138 0.000 1.055 177 V CA 0.688 62.941 62.300 -0.079 0.000 1.065 177 V CB -0.118 31.671 31.823 -0.057 0.000 0.681 177 V HN 0.255 nan 8.190 nan 0.000 0.462 178 C N 1.718 120.862 119.300 -0.260 0.000 2.256 178 C HA 0.460 4.920 4.460 -0.000 0.000 0.333 178 C C 0.302 175.117 174.990 -0.291 0.000 1.183 178 C CA -0.791 57.908 59.018 -0.532 0.000 1.692 178 C CB -0.938 26.214 27.740 -0.981 0.000 2.274 178 C HN 0.504 nan 8.230 nan 0.000 0.509 179 Q N 3.627 123.382 119.800 -0.074 0.000 2.456 179 Q HA 0.181 4.521 4.340 -0.000 0.000 0.252 179 Q C -1.924 174.153 176.000 0.129 0.000 1.042 179 Q CA -1.516 54.297 55.803 0.016 0.000 0.766 179 Q CB 1.718 30.462 28.738 0.010 0.000 1.196 179 Q HN 0.442 nan 8.270 nan 0.000 0.504 180 P HA -0.230 nan 4.420 nan 0.000 0.217 180 P C 1.181 178.474 177.300 -0.011 0.000 1.151 180 P CA 1.481 64.645 63.100 0.107 0.000 0.849 180 P CB 0.272 32.011 31.700 0.065 0.000 0.787 181 G N -1.477 107.329 108.800 0.010 0.000 2.650 181 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.214 181 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.214 181 G C 1.353 176.251 174.900 -0.003 0.000 1.136 181 G CA 1.020 46.122 45.100 0.003 0.000 0.789 181 G HN 0.453 nan 8.290 nan 0.000 0.536 182 S N 0.024 115.726 115.700 0.002 0.000 2.818 182 S HA 0.011 4.481 4.470 -0.000 0.000 0.251 182 S C 1.295 175.898 174.600 0.004 0.000 1.083 182 S CA 0.534 58.737 58.200 0.005 0.000 0.871 182 S CB -0.048 63.161 63.200 0.015 0.000 0.831 182 S HN 0.310 nan 8.310 nan 0.000 0.470 183 N N 1.232 119.954 118.700 0.036 0.000 2.235 183 N HA 0.282 5.022 4.740 -0.000 0.000 0.231 183 N C -0.446 175.076 175.510 0.021 0.000 1.177 183 N CA -0.455 52.630 53.050 0.058 0.000 0.874 183 N CB -0.008 38.542 38.487 0.105 0.000 1.097 183 N HN 0.413 nan 8.380 nan 0.000 0.518 184 L N 1.249 122.369 121.223 -0.172 0.000 2.325 184 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 184 L C 0.671 177.252 176.870 -0.481 0.000 1.089 184 L CA -0.133 54.371 54.840 -0.560 0.000 0.836 184 L CB 0.235 41.856 42.059 -0.730 0.000 1.184 184 L HN 0.146 nan 8.230 nan 0.000 0.444 185 L N 4.607 125.667 121.223 -0.272 0.000 2.168 185 L HA 0.392 4.732 4.340 -0.000 0.000 0.203 185 L C 0.876 177.764 176.870 0.029 0.000 1.078 185 L CA 0.656 55.455 54.840 -0.068 0.000 0.780 185 L CB -0.308 41.797 42.059 0.077 0.000 0.939 185 L HN 0.765 nan 8.230 nan 0.000 0.451 186 A N -0.689 122.138 122.820 0.012 0.000 2.556 186 A HA 0.866 5.186 4.320 -0.000 0.000 0.294 186 A C -1.376 176.281 177.584 0.122 0.000 1.091 186 A CA 0.011 52.158 52.037 0.184 0.000 0.704 186 A CB 1.669 20.790 19.000 0.202 0.000 1.300 186 A HN 0.065 nan 8.150 nan 0.000 0.406 187 A N -0.414 122.496 122.820 0.150 0.000 2.612 187 A HA 1.009 5.329 4.320 -0.000 0.000 0.293 187 A C -0.175 177.158 177.584 -0.419 0.000 1.075 187 A CA 0.019 51.980 52.037 -0.127 0.000 0.680 187 A CB 1.251 20.305 19.000 0.090 0.000 1.279 187 A HN 2.705 nan 8.150 nan 0.000 0.411 188 G N -1.121 107.083 108.800 -0.994 0.000 2.342 188 G HA2 0.695 4.655 3.960 -0.000 0.000 0.297 188 G HA3 0.695 4.655 3.960 -0.000 0.000 0.297 188 G C -1.453 172.885 174.900 -0.937 0.000 1.313 188 G CA 0.315 44.843 45.100 -0.954 0.000 0.830 188 G HN 2.224 nan 8.290 nan 0.000 0.506 189 Y N -2.916 117.035 120.300 -0.582 0.000 2.638 189 Y HA 0.767 5.316 4.550 -0.001 0.000 0.335 189 Y C -0.898 174.847 175.900 -0.258 0.000 1.155 189 Y CA -1.675 56.241 58.100 -0.306 0.000 1.046 189 Y CB 1.391 39.716 38.460 -0.224 0.000 1.303 189 Y HN 0.938 nan 8.280 nan 0.000 0.460 190 C N 4.549 123.890 119.300 0.068 0.000 2.381 190 C HA 0.656 5.116 4.460 -0.000 0.000 0.328 190 C C -0.472 174.314 174.990 -0.340 0.000 1.190 190 C CA -0.655 58.327 59.018 -0.059 0.000 1.369 190 C CB -0.003 27.831 27.740 0.157 0.000 2.029 190 C HN 0.969 nan 8.230 nan 0.000 0.448 191 M N 5.688 125.149 119.600 -0.231 0.000 2.233 191 M HA 0.482 4.962 4.480 -0.000 0.000 0.355 191 M C -1.621 174.432 176.300 -0.412 0.000 1.191 191 M CA -0.060 55.049 55.300 -0.317 0.000 1.101 191 M CB 0.799 33.291 32.600 -0.179 0.000 1.592 191 M HN 0.745 nan 8.290 nan 0.000 0.461 192 Y N 3.851 124.197 120.300 0.078 0.000 2.464 192 Y HA 0.454 5.002 4.550 -0.003 0.000 0.326 192 Y C 0.244 176.169 175.900 0.041 0.000 0.969 192 Y CA -0.525 57.619 58.100 0.073 0.000 1.270 192 Y CB 0.658 39.164 38.460 0.076 0.000 1.103 192 Y HN 0.776 nan 8.280 nan 0.000 0.491 193 S N -0.601 115.180 115.700 0.136 0.000 3.642 193 S HA 0.249 4.719 4.470 -0.000 0.000 0.312 193 S C 1.089 175.736 174.600 0.079 0.000 1.117 193 S CA -0.040 58.212 58.200 0.087 0.000 1.104 193 S CB 0.366 63.594 63.200 0.047 0.000 1.397 193 S HN 0.379 nan 8.310 nan 0.000 0.756 194 S N 0.140 115.875 115.700 0.059 0.000 2.500 194 S HA 0.185 4.655 4.470 -0.000 0.000 0.239 194 S C 0.660 175.293 174.600 0.055 0.000 0.989 194 S CA 0.831 59.062 58.200 0.051 0.000 0.951 194 S CB -0.528 62.698 63.200 0.044 0.000 0.759 194 S HN 0.822 nan 8.310 nan 0.000 0.523 195 S N -0.537 115.201 115.700 0.064 0.000 2.546 195 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 195 S C -1.238 173.415 174.600 0.087 0.000 1.121 195 S CA -0.711 57.530 58.200 0.069 0.000 0.887 195 S CB 1.943 65.182 63.200 0.066 0.000 1.094 195 S HN 0.133 nan 8.310 nan 0.000 0.474 196 V N 5.435 125.423 119.914 0.123 0.000 2.311 196 V HA 0.500 4.620 4.120 -0.000 0.000 0.275 196 V C -0.705 175.538 176.094 0.248 0.000 1.022 196 V CA -0.549 61.868 62.300 0.194 0.000 0.830 196 V CB 0.825 32.802 31.823 0.257 0.000 1.012 196 V HN 0.653 nan 8.190 nan 0.000 0.452 197 I N 5.266 125.919 120.570 0.138 0.000 2.378 197 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 197 I C -0.550 175.615 176.117 0.079 0.000 0.992 197 I CA -0.714 60.654 61.300 0.113 0.000 1.154 197 I CB 1.547 39.484 38.000 -0.105 0.000 1.315 197 I HN 0.487 nan 8.210 nan 0.000 0.448 198 F N 6.964 126.862 119.950 -0.085 0.000 2.388 198 F HA 0.539 5.065 4.527 -0.001 0.000 0.358 198 F C -0.464 175.209 175.800 -0.212 0.000 1.122 198 F CA -0.521 57.306 58.000 -0.288 0.000 1.056 198 F CB 1.183 39.712 39.000 -0.783 0.000 1.155 198 F HN 0.123 nan 8.300 nan 0.000 0.461 199 V N 7.543 127.001 119.914 -0.759 0.000 2.398 199 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 199 V C -0.852 174.844 176.094 -0.663 0.000 1.026 199 V CA -0.698 61.197 62.300 -0.675 0.000 0.868 199 V CB 1.450 32.644 31.823 -1.050 0.000 0.982 199 V HN 0.669 nan 8.190 nan 0.000 0.443 200 L N 4.339 125.407 121.223 -0.258 0.000 2.434 200 L HA 0.872 5.212 4.340 -0.000 0.000 0.260 200 L C -0.592 176.332 176.870 0.090 0.000 0.983 200 L CA 0.168 54.952 54.840 -0.095 0.000 0.820 200 L CB 2.602 44.727 42.059 0.109 0.000 1.361 200 L HN 0.686 nan 8.230 nan 0.000 0.410 201 T N 4.685 119.300 114.554 0.101 0.000 2.928 201 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 201 T C 0.194 175.040 174.700 0.242 0.000 1.000 201 T CA -0.395 61.801 62.100 0.160 0.000 0.989 201 T CB 0.625 69.453 68.868 -0.067 0.000 1.005 201 T HN 0.649 nan 8.240 nan 0.000 0.442 202 I N 2.105 122.854 120.570 0.298 0.000 3.816 202 I HA 0.634 4.804 4.170 -0.000 0.000 0.334 202 I C 1.230 177.500 176.117 0.255 0.000 1.551 202 I CA -0.287 61.176 61.300 0.271 0.000 1.153 202 I CB -0.044 38.090 38.000 0.224 0.000 1.197 202 I HN 0.856 nan 8.210 nan 0.000 0.439 203 G N 2.059 111.017 108.800 0.264 0.000 2.213 203 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 203 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 203 G C 0.289 175.283 174.900 0.157 0.000 0.992 203 G CA -0.224 45.030 45.100 0.257 0.000 0.632 203 G HN 0.464 nan 8.290 nan 0.000 0.511 204 K N 0.684 121.191 120.400 0.178 0.000 3.206 204 K HA 0.538 4.858 4.320 -0.000 0.000 0.180 204 K C 0.495 177.244 176.600 0.249 0.000 1.088 204 K CA 0.124 56.519 56.287 0.179 0.000 0.872 204 K CB 1.048 33.656 32.500 0.179 0.000 0.976 204 K HN 1.499 nan 8.250 nan 0.000 0.564 205 G N -0.019 108.855 108.800 0.125 0.000 2.619 205 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 205 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 205 G C -1.039 173.869 174.900 0.014 0.000 1.256 205 G CA -1.173 43.941 45.100 0.023 0.000 0.826 205 G HN 0.043 nan 8.290 nan 0.000 0.619 206 V N 0.841 120.606 119.914 -0.248 0.000 2.427 206 V HA 0.730 4.850 4.120 -0.000 0.000 0.286 206 V C -0.237 175.533 176.094 -0.541 0.000 1.034 206 V CA -0.360 61.800 62.300 -0.233 0.000 0.893 206 V CB 1.130 32.815 31.823 -0.229 0.000 0.982 206 V HN 0.604 nan 8.190 nan 0.000 0.452 207 F N 3.193 123.027 119.950 -0.193 0.000 2.482 207 F HA 0.643 5.169 4.527 -0.001 0.000 0.331 207 F C -0.014 175.541 175.800 -0.408 0.000 1.115 207 F CA -0.853 56.924 58.000 -0.372 0.000 0.955 207 F CB 2.046 40.713 39.000 -0.556 0.000 1.136 207 F HN 0.161 nan 8.300 nan 0.000 0.452 208 V N 4.117 123.787 119.914 -0.408 0.000 2.398 208 V HA 0.437 4.557 4.120 -0.000 0.000 0.286 208 V C -0.736 175.079 176.094 -0.466 0.000 1.026 208 V CA -0.876 61.247 62.300 -0.295 0.000 0.868 208 V CB 1.198 32.905 31.823 -0.193 0.000 0.982 208 V HN 0.488 nan 8.190 nan 0.000 0.443 209 F N 1.594 121.543 119.950 -0.002 0.000 2.507 209 F HA 0.588 5.114 4.527 -0.002 0.000 0.325 209 F C 0.581 176.516 175.800 0.225 0.000 1.116 209 F CA -0.500 57.552 58.000 0.088 0.000 0.930 209 F CB 2.229 41.263 39.000 0.056 0.000 1.146 209 F HN 0.328 nan 8.300 nan 0.000 0.447 210 T N 4.356 119.137 114.554 0.379 0.000 2.794 210 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 210 T C -0.739 174.149 174.700 0.313 0.000 0.987 210 T CA -0.499 61.791 62.100 0.317 0.000 0.993 210 T CB 1.319 70.282 68.868 0.160 0.000 0.939 210 T HN 0.370 nan 8.240 nan 0.000 0.449 211 L N 3.506 124.850 121.223 0.202 0.000 2.360 211 L HA 0.304 4.644 4.340 -0.000 0.000 0.276 211 L C 0.085 176.904 176.870 -0.084 0.000 1.121 211 L CA -0.029 54.700 54.840 -0.185 0.000 0.845 211 L CB 0.380 42.209 42.059 -0.385 0.000 1.143 211 L HN 0.493 nan 8.230 nan 0.000 0.452 212 D N 6.927 127.270 120.400 -0.093 0.000 2.380 212 D HA 0.231 4.871 4.640 -0.000 0.000 0.230 212 D C -1.827 174.396 176.300 -0.128 0.000 1.154 212 D CA -1.831 52.136 54.000 -0.054 0.000 0.859 212 D CB 1.836 42.663 40.800 0.045 0.000 1.045 212 D HN 0.397 nan 8.370 nan 0.000 0.495 213 P HA -0.114 nan 4.420 nan 0.000 0.217 213 P C 1.705 178.885 177.300 -0.200 0.000 1.148 213 P CA 0.778 63.796 63.100 -0.137 0.000 0.828 213 P CB 0.416 32.055 31.700 -0.102 0.000 0.783 214 L N -2.339 118.684 121.223 -0.333 0.000 1.976 214 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 214 L C 1.902 178.391 176.870 -0.634 0.000 1.071 214 L CA 1.808 56.270 54.840 -0.631 0.000 0.746 214 L CB -0.939 40.416 42.059 -1.172 0.000 0.890 214 L HN 0.038 nan 8.230 nan 0.000 0.432 215 Y N -0.891 119.386 120.300 -0.038 0.000 2.485 215 Y HA 0.320 4.873 4.550 0.006 0.000 0.260 215 Y C 1.557 177.420 175.900 -0.061 0.000 1.173 215 Y CA 0.037 58.114 58.100 -0.039 0.000 1.252 215 Y CB 0.190 38.635 38.460 -0.025 0.000 1.123 215 Y HN 0.278 nan 8.280 nan 0.000 0.524 216 G N 1.154 109.938 108.800 -0.026 0.000 2.283 216 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 216 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 216 G C -0.242 174.590 174.900 -0.113 0.000 1.029 216 G CA 0.320 45.369 45.100 -0.085 0.000 0.840 216 G HN 0.416 nan 8.290 nan 0.000 0.505 217 E N -1.299 118.841 120.200 -0.100 0.000 2.317 217 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 217 E C -0.725 175.798 176.600 -0.128 0.000 0.885 217 E CA -0.970 55.376 56.400 -0.089 0.000 0.760 217 E CB 1.281 31.002 29.700 0.034 0.000 1.227 217 E HN 0.042 nan 8.360 nan 0.000 0.434 218 F N 1.169 121.124 119.950 0.008 0.000 2.438 218 F HA 0.168 4.697 4.527 0.002 0.000 0.356 218 F C 0.368 176.260 175.800 0.153 0.000 1.099 218 F CA -0.299 57.732 58.000 0.052 0.000 1.185 218 F CB 0.833 39.782 39.000 -0.085 0.000 1.115 218 F HN 0.032 nan 8.300 nan 0.000 0.526 219 V N 5.419 125.565 119.914 0.386 0.000 2.459 219 V HA 0.242 4.362 4.120 -0.000 0.000 0.295 219 V C -0.387 175.878 176.094 0.286 0.000 1.029 219 V CA -1.083 61.399 62.300 0.304 0.000 0.874 219 V CB 1.762 33.693 31.823 0.181 0.000 0.985 219 V HN 0.486 nan 8.190 nan 0.000 0.438 220 L N 5.464 126.808 121.223 0.202 0.000 2.562 220 L HA 0.237 4.577 4.340 -0.000 0.000 0.271 220 L C 1.253 178.035 176.870 -0.148 0.000 1.167 220 L CA 1.315 56.016 54.840 -0.232 0.000 0.917 220 L CB 0.915 42.840 42.059 -0.223 0.000 1.187 220 L HN 0.927 nan 8.230 nan 0.000 0.482 221 T N 1.050 115.482 114.554 -0.204 0.000 3.003 221 T HA 0.243 4.593 4.350 -0.000 0.000 0.261 221 T C 0.440 175.053 174.700 -0.144 0.000 1.003 221 T CA -0.037 61.997 62.100 -0.109 0.000 0.917 221 T CB 0.026 68.870 68.868 -0.039 0.000 1.084 221 T HN 0.572 nan 8.240 nan 0.000 0.522 222 Q N 0.467 120.125 119.800 -0.237 0.000 2.313 222 Q HA 0.370 4.710 4.340 -0.000 0.000 0.260 222 Q C -2.013 173.798 176.000 -0.315 0.000 0.972 222 Q CA -0.395 55.267 55.803 -0.234 0.000 0.886 222 Q CB 1.883 30.487 28.738 -0.223 0.000 1.373 222 Q HN 0.405 nan 8.270 nan 0.000 0.416 223 E N 2.698 122.736 120.200 -0.270 0.000 2.202 223 E HA 0.353 4.703 4.350 -0.000 0.000 0.272 223 E C -0.621 175.638 176.600 -0.570 0.000 0.951 223 E CA -0.912 55.248 56.400 -0.399 0.000 0.813 223 E CB 1.007 30.699 29.700 -0.013 0.000 1.151 223 E HN 0.629 nan 8.360 nan 0.000 0.398 224 N N 1.849 119.923 118.700 -1.042 0.000 2.686 224 N HA -0.222 4.518 4.740 -0.000 0.000 0.261 224 N C -0.616 174.650 175.510 -0.407 0.000 1.001 224 N CA 0.513 53.184 53.050 -0.633 0.000 0.764 224 N CB -0.839 37.460 38.487 -0.314 0.000 0.898 224 N HN 0.536 nan 8.380 nan 0.000 0.544 225 L N 0.670 121.633 121.223 -0.432 0.000 2.490 225 L HA -0.035 4.305 4.340 -0.000 0.000 0.274 225 L C 0.341 177.065 176.870 -0.243 0.000 1.201 225 L CA 0.506 55.160 54.840 -0.309 0.000 0.869 225 L CB 0.439 42.311 42.059 -0.312 0.000 1.123 225 L HN 0.123 nan 8.230 nan 0.000 0.484 226 Q N 6.115 125.794 119.800 -0.201 0.000 2.325 226 Q HA 0.351 4.691 4.340 -0.000 0.000 0.270 226 Q C -0.626 175.280 176.000 -0.156 0.000 1.020 226 Q CA -0.494 55.215 55.803 -0.157 0.000 0.785 226 Q CB 2.553 31.217 28.738 -0.123 0.000 1.259 226 Q HN 0.699 nan 8.270 nan 0.000 0.452 227 I N 3.851 124.335 120.570 -0.144 0.000 2.441 227 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 227 I C -2.094 173.969 176.117 -0.089 0.000 1.049 227 I CA -1.750 59.467 61.300 -0.139 0.000 1.381 227 I CB 1.204 39.123 38.000 -0.134 0.000 1.409 227 I HN 0.270 nan 8.210 nan 0.000 0.523 228 P HA -0.015 nan 4.420 nan 0.000 0.265 228 P C -0.107 177.181 177.300 -0.020 0.000 1.187 228 P CA -0.075 62.998 63.100 -0.044 0.000 0.766 228 P CB 0.402 32.083 31.700 -0.032 0.000 0.820 229 K N 0.549 120.943 120.400 -0.011 0.000 2.283 229 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 229 K C 0.912 177.527 176.600 0.026 0.000 1.048 229 K CA 1.102 57.393 56.287 0.007 0.000 0.948 229 K CB -0.325 32.178 32.500 0.005 0.000 0.742 229 K HN 0.667 nan 8.250 nan 0.000 0.458 230 S N -1.683 114.031 115.700 0.023 0.000 2.579 230 S HA 0.742 5.212 4.470 -0.000 0.000 0.272 230 S C -0.509 174.104 174.600 0.022 0.000 1.141 230 S CA -0.436 57.787 58.200 0.039 0.000 0.843 230 S CB 2.623 65.844 63.200 0.035 0.000 1.122 230 S HN 0.133 nan 8.310 nan 0.000 0.468 231 G N 0.799 109.612 108.800 0.023 0.000 2.596 231 G HA2 0.438 4.398 3.960 -0.000 0.000 0.300 231 G HA3 0.438 4.398 3.960 -0.000 0.000 0.300 231 G C -1.284 173.558 174.900 -0.097 0.000 1.370 231 G CA -0.915 44.175 45.100 -0.016 0.000 1.170 231 G HN 0.647 nan 8.290 nan 0.000 0.594 232 K N 1.940 122.163 120.400 -0.295 0.000 3.006 232 K HA 0.349 4.669 4.320 -0.000 0.000 0.265 232 K C -0.142 176.233 176.600 -0.375 0.000 1.279 232 K CA 0.250 56.051 56.287 -0.810 0.000 1.229 232 K CB -0.150 31.855 32.500 -0.826 0.000 1.555 232 K HN 0.425 nan 8.250 nan 0.000 0.300 233 I N 1.080 121.673 120.570 0.039 0.000 2.569 233 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 233 I C -0.835 175.559 176.117 0.461 0.000 1.088 233 I CA -1.463 59.976 61.300 0.231 0.000 1.047 233 I CB 1.474 39.540 38.000 0.110 0.000 1.237 233 I HN 0.151 nan 8.210 nan 0.000 0.421 234 Y N 2.782 123.297 120.300 0.358 0.000 2.409 234 Y HA 0.748 5.299 4.550 0.001 0.000 0.343 234 Y C -0.577 175.556 175.900 0.389 0.000 0.973 234 Y CA -1.022 57.323 58.100 0.408 0.000 1.064 234 Y CB 1.908 40.595 38.460 0.378 0.000 1.207 234 Y HN 0.407 nan 8.280 nan 0.000 0.452 235 S N 4.892 120.825 115.700 0.388 0.000 2.622 235 S HA 0.690 5.160 4.470 -0.000 0.000 0.283 235 S C -1.685 172.944 174.600 0.047 0.000 1.197 235 S CA -0.424 57.952 58.200 0.292 0.000 1.146 235 S CB -0.560 62.899 63.200 0.431 0.000 1.007 235 S HN 0.561 nan 8.310 nan 0.000 0.478 236 F N 2.431 122.340 119.950 -0.067 0.000 2.613 236 F HA 0.440 4.967 4.527 -0.000 0.000 0.310 236 F C 0.113 175.495 175.800 -0.696 0.000 1.085 236 F CA -1.159 56.663 58.000 -0.297 0.000 0.945 236 F CB 1.394 40.436 39.000 0.071 0.000 1.298 236 F HN 0.389 nan 8.300 nan 0.000 0.455 237 N N 1.693 120.034 118.700 -0.598 0.000 2.719 237 N HA 0.076 4.816 4.740 -0.000 0.000 0.243 237 N C 0.407 175.871 175.510 -0.078 0.000 1.104 237 N CA 0.249 52.965 53.050 -0.558 0.000 0.981 237 N CB 0.136 38.346 38.487 -0.463 0.000 1.290 237 N HN 0.644 nan 8.380 nan 0.000 0.513 238 E N 1.284 121.477 120.200 -0.012 0.000 2.510 238 E HA -0.076 4.274 4.350 -0.000 0.000 0.202 238 E C 1.290 177.768 176.600 -0.204 0.000 1.072 238 E CA 0.333 56.706 56.400 -0.045 0.000 0.883 238 E CB 0.117 29.843 29.700 0.043 0.000 0.818 238 E HN 0.733 nan 8.360 nan 0.000 0.548 239 G N 1.152 109.844 108.800 -0.181 0.000 2.484 239 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 239 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 239 G C 1.135 175.883 174.900 -0.253 0.000 1.130 239 G CA 0.214 45.217 45.100 -0.160 0.000 0.784 239 G HN 0.239 nan 8.290 nan 0.000 0.543 240 N N -0.745 117.694 118.700 -0.435 0.000 2.313 240 N HA 0.110 4.850 4.740 -0.000 0.000 0.207 240 N C 1.155 175.955 175.510 -1.183 0.000 1.141 240 N CA -0.460 52.218 53.050 -0.620 0.000 0.830 240 N CB 0.020 38.216 38.487 -0.485 0.000 1.008 240 N HN 0.353 nan 8.380 nan 0.000 0.481 241 Y N 1.972 121.584 120.300 -1.147 0.000 2.114 241 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 241 Y C 1.580 177.183 175.900 -0.496 0.000 1.165 241 Y CA 1.705 59.216 58.100 -0.981 0.000 1.148 241 Y CB 0.131 38.320 38.460 -0.451 0.000 0.972 241 Y HN -0.088 nan 8.280 nan 0.000 0.504 242 K N -0.014 120.188 120.400 -0.330 0.000 2.525 242 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 242 K C 1.244 177.712 176.600 -0.219 0.000 1.029 242 K CA 0.532 56.667 56.287 -0.253 0.000 1.029 242 K CB -0.047 32.400 32.500 -0.089 0.000 0.814 242 K HN 0.413 nan 8.250 nan 0.000 0.503 243 L N -0.544 120.504 121.223 -0.291 0.000 2.616 243 L HA 0.149 4.489 4.340 -0.000 0.000 0.229 243 L C 0.351 177.232 176.870 0.019 0.000 1.110 243 L CA -0.401 54.355 54.840 -0.139 0.000 0.884 243 L CB 0.054 42.031 42.059 -0.136 0.000 1.115 243 L HN 0.120 nan 8.230 nan 0.000 0.481 244 W N 1.037 122.272 121.300 -0.109 0.000 2.253 244 W HA 0.236 4.896 4.660 -0.001 0.000 0.348 244 W C 0.345 176.799 176.519 -0.109 0.000 1.229 244 W CA -1.235 56.053 57.345 -0.094 0.000 1.335 244 W CB 0.221 29.606 29.460 -0.124 0.000 1.165 244 W HN -0.138 nan 8.180 nan 0.000 0.631 245 D N 0.763 121.273 120.400 0.182 0.000 2.357 245 D HA -0.013 4.627 4.640 -0.000 0.000 0.242 245 D C 1.339 177.664 176.300 0.042 0.000 1.153 245 D CA -0.022 54.025 54.000 0.079 0.000 0.918 245 D CB 0.739 41.578 40.800 0.066 0.000 1.181 245 D HN 0.237 nan 8.370 nan 0.000 0.435 246 E N 0.785 120.996 120.200 0.019 0.000 2.265 246 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 246 E C 1.194 177.814 176.600 0.034 0.000 0.996 246 E CA 0.696 57.102 56.400 0.010 0.000 0.832 246 E CB -0.132 29.574 29.700 0.009 0.000 0.756 246 E HN 0.448 nan 8.360 nan 0.000 0.491 247 N N 0.586 119.309 118.700 0.037 0.000 2.013 247 N HA -0.177 4.563 4.740 -0.000 0.000 0.195 247 N C 1.826 177.371 175.510 0.058 0.000 1.051 247 N CA 0.931 54.012 53.050 0.051 0.000 0.851 247 N CB -0.208 38.292 38.487 0.022 0.000 1.044 247 N HN 0.005 nan 8.380 nan 0.000 0.422 248 L N 1.797 123.015 121.223 -0.010 0.000 2.083 248 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 248 L C 1.716 178.590 176.870 0.008 0.000 1.083 248 L CA 1.686 56.480 54.840 -0.078 0.000 0.752 248 L CB -0.341 41.592 42.059 -0.209 0.000 0.899 248 L HN 0.082 nan 8.230 nan 0.000 0.433 249 K N -0.400 120.033 120.400 0.054 0.000 2.063 249 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 249 K C 2.273 178.953 176.600 0.132 0.000 1.048 249 K CA 1.949 58.288 56.287 0.087 0.000 0.928 249 K CB -0.339 32.086 32.500 -0.125 0.000 0.713 249 K HN 0.444 nan 8.250 nan 0.000 0.442 250 K N 1.019 121.482 120.400 0.106 0.000 2.057 250 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 250 K C 1.840 178.481 176.600 0.068 0.000 1.050 250 K CA 1.712 58.081 56.287 0.137 0.000 0.935 250 K CB -1.327 31.297 32.500 0.207 0.000 0.715 250 K HN 0.400 nan 8.250 nan 0.000 0.439 251 Y N 0.813 120.980 120.300 -0.221 0.000 2.145 251 Y HA -0.150 4.399 4.550 -0.000 0.000 0.286 251 Y C 2.065 177.589 175.900 -0.627 0.000 1.145 251 Y CA 1.598 59.186 58.100 -0.855 0.000 1.148 251 Y CB 0.052 37.941 38.460 -0.952 0.000 0.981 251 Y HN 0.140 nan 8.280 nan 0.000 0.507 252 I N 0.860 121.108 120.570 -0.537 0.000 2.286 252 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 252 I C 1.766 177.594 176.117 -0.481 0.000 1.115 252 I CA 1.580 62.515 61.300 -0.608 0.000 1.392 252 I CB -1.248 36.669 38.000 -0.137 0.000 1.065 252 I HN 0.349 nan 8.210 nan 0.000 0.418 253 D N 0.935 121.196 120.400 -0.233 0.000 2.117 253 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 253 D C 1.666 177.829 176.300 -0.229 0.000 0.987 253 D CA 1.156 55.057 54.000 -0.165 0.000 0.829 253 D CB -0.243 40.541 40.800 -0.026 0.000 0.961 253 D HN 0.280 nan 8.370 nan 0.000 0.460 254 D N -0.035 120.203 120.400 -0.270 0.000 2.310 254 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 254 D C 2.122 178.199 176.300 -0.372 0.000 0.965 254 D CA 0.145 54.004 54.000 -0.236 0.000 0.879 254 D CB -0.069 40.663 40.800 -0.114 0.000 0.921 254 D HN 0.260 nan 8.370 nan 0.000 0.510 255 L N 0.115 120.947 121.223 -0.652 0.000 2.291 255 L HA -0.047 4.293 4.340 -0.000 0.000 0.214 255 L C 1.911 178.555 176.870 -0.377 0.000 1.120 255 L CA 0.852 55.189 54.840 -0.838 0.000 0.799 255 L CB -0.122 41.093 42.059 -1.407 0.000 0.925 255 L HN -0.083 nan 8.230 nan 0.000 0.446 256 K N -0.391 119.842 120.400 -0.279 0.000 2.459 256 K HA 0.016 4.336 4.320 -0.000 0.000 0.193 256 K C 0.225 176.795 176.600 -0.049 0.000 1.030 256 K CA 0.088 56.311 56.287 -0.108 0.000 1.026 256 K CB 0.209 32.641 32.500 -0.113 0.000 0.809 256 K HN 0.113 nan 8.250 nan 0.000 0.504 257 E N 2.780 122.942 120.200 -0.063 0.000 2.217 257 E HA 0.053 4.403 4.350 -0.000 0.000 0.279 257 E C -2.352 174.258 176.600 0.018 0.000 1.068 257 E CA -2.026 54.361 56.400 -0.023 0.000 0.882 257 E CB 0.671 30.354 29.700 -0.028 0.000 1.039 257 E HN 0.104 nan 8.360 nan 0.000 0.418 258 P HA 0.036 nan 4.420 nan 0.000 0.270 258 P C 0.526 177.844 177.300 0.029 0.000 1.242 258 P CA -0.055 63.063 63.100 0.031 0.000 0.768 258 P CB 0.702 32.413 31.700 0.019 0.000 0.820 259 G N 5.245 114.070 108.800 0.041 0.000 2.332 259 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.311 259 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.311 259 G C -1.423 173.490 174.900 0.022 0.000 1.392 259 G CA -0.417 44.704 45.100 0.036 0.000 1.110 259 G HN 0.329 nan 8.290 nan 0.000 0.594 260 P HA 0.100 nan 4.420 nan 0.000 0.249 260 P C 1.592 178.896 177.300 0.008 0.000 1.229 260 P CA 1.062 64.169 63.100 0.012 0.000 0.788 260 P CB 0.375 32.081 31.700 0.011 0.000 1.072 261 S N -2.082 113.623 115.700 0.008 0.000 2.558 261 S HA 0.256 4.726 4.470 -0.000 0.000 0.217 261 S C 1.727 176.329 174.600 0.003 0.000 0.975 261 S CA 0.406 58.608 58.200 0.003 0.000 0.912 261 S CB -0.936 62.263 63.200 -0.002 0.000 0.776 261 S HN 0.223 nan 8.310 nan 0.000 0.526 262 G N 1.209 110.013 108.800 0.007 0.000 2.148 262 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 262 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 262 G C -0.222 174.683 174.900 0.009 0.000 0.981 262 G CA 0.261 45.365 45.100 0.007 0.000 0.670 262 G HN 0.593 nan 8.290 nan 0.000 0.528 263 K N 1.256 121.663 120.400 0.011 0.000 2.483 263 K HA 0.482 4.802 4.320 -0.000 0.000 0.256 263 K C -2.274 174.345 176.600 0.032 0.000 0.961 263 K CA -1.822 54.473 56.287 0.012 0.000 0.873 263 K CB 2.997 35.494 32.500 -0.006 0.000 1.107 263 K HN 0.130 nan 8.250 nan 0.000 0.432 264 P HA 0.095 nan 4.420 nan 0.000 0.302 264 P C -0.640 176.764 177.300 0.174 0.000 1.307 264 P CA -0.489 62.685 63.100 0.123 0.000 0.754 264 P CB 0.479 32.237 31.700 0.097 0.000 1.298 265 Y N -0.747 119.581 120.300 0.047 0.000 2.379 265 Y HA 0.117 4.667 4.550 0.000 0.000 0.337 265 Y C 1.369 177.371 175.900 0.171 0.000 1.238 265 Y CA 0.769 58.946 58.100 0.128 0.000 1.405 265 Y CB 0.204 38.777 38.460 0.189 0.000 1.310 265 Y HN 0.173 nan 8.280 nan 0.000 0.569 266 S N 1.215 117.053 115.700 0.230 0.000 2.554 266 S HA 0.733 5.203 4.470 -0.000 0.000 0.278 266 S C -0.534 174.082 174.600 0.028 0.000 1.242 266 S CA -0.762 57.501 58.200 0.106 0.000 1.051 266 S CB 0.908 64.120 63.200 0.020 0.000 0.986 266 S HN 0.700 nan 8.310 nan 0.000 0.502 267 A N 3.581 126.332 122.820 -0.114 0.000 2.303 267 A HA 0.799 5.119 4.320 -0.000 0.000 0.320 267 A C -0.454 177.029 177.584 -0.168 0.000 1.192 267 A CA -0.806 50.988 52.037 -0.404 0.000 0.821 267 A CB 0.599 19.345 19.000 -0.424 0.000 1.188 267 A HN 0.611 nan 8.150 nan 0.000 0.492 268 R N 1.303 121.735 120.500 -0.113 0.000 2.533 268 R HA 0.398 4.738 4.340 -0.000 0.000 0.288 268 R C -2.277 174.110 176.300 0.144 0.000 1.039 268 R CA -0.434 55.675 56.100 0.015 0.000 0.909 268 R CB 1.470 31.779 30.300 0.016 0.000 1.195 268 R HN 0.760 nan 8.270 nan 0.000 0.438 269 Y N 3.345 123.646 120.300 0.001 0.000 2.317 269 Y HA 0.314 4.864 4.550 0.001 0.000 0.329 269 Y C 0.466 176.395 175.900 0.048 0.000 1.101 269 Y CA -0.473 57.656 58.100 0.048 0.000 1.228 269 Y CB 0.832 39.320 38.460 0.048 0.000 1.123 269 Y HN 0.623 nan 8.280 nan 0.000 0.457 270 I N 3.020 123.443 120.570 -0.245 0.000 2.333 270 I HA 0.035 4.205 4.170 -0.000 0.000 0.246 270 I C 1.844 177.782 176.117 -0.297 0.000 1.106 270 I CA 1.648 62.832 61.300 -0.193 0.000 1.411 270 I CB -0.117 37.803 38.000 -0.133 0.000 1.082 270 I HN 0.946 nan 8.210 nan 0.000 0.420 271 G N 0.246 108.677 108.800 -0.615 0.000 2.218 271 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 271 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 271 G C 0.575 175.356 174.900 -0.198 0.000 0.994 271 G CA 0.144 44.982 45.100 -0.437 0.000 0.637 271 G HN 0.353 nan 8.290 nan 0.000 0.505 272 S N 0.637 116.222 115.700 -0.191 0.000 2.422 272 S HA 0.541 5.011 4.470 -0.000 0.000 0.298 272 S C 1.511 176.017 174.600 -0.155 0.000 1.118 272 S CA 0.088 58.219 58.200 -0.116 0.000 1.083 272 S CB 1.106 64.254 63.200 -0.087 0.000 0.971 272 S HN 1.037 nan 8.310 nan 0.000 0.478 273 L N 7.150 128.297 121.223 -0.126 0.000 2.012 273 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 273 L C 2.081 178.774 176.870 -0.295 0.000 1.073 273 L CA 2.068 56.782 54.840 -0.209 0.000 0.748 273 L CB -0.802 41.172 42.059 -0.143 0.000 0.891 273 L HN 0.628 nan 8.230 nan 0.000 0.431 274 V N 0.023 119.786 119.914 -0.251 0.000 2.358 274 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 274 V C 2.591 178.546 176.094 -0.232 0.000 1.047 274 V CA 1.707 63.813 62.300 -0.324 0.000 1.035 274 V CB -1.483 30.163 31.823 -0.295 0.000 0.658 274 V HN 0.644 nan 8.190 nan 0.000 0.452 275 G N -0.548 108.162 108.800 -0.151 0.000 2.402 275 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 275 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 275 G C 1.295 176.151 174.900 -0.074 0.000 1.162 275 G CA 0.931 45.984 45.100 -0.078 0.000 0.777 275 G HN 0.481 nan 8.290 nan 0.000 0.539 276 D N -0.148 120.158 120.400 -0.156 0.000 2.144 276 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 276 D C 1.996 178.181 176.300 -0.191 0.000 0.978 276 D CA 0.475 54.378 54.000 -0.161 0.000 0.833 276 D CB -0.211 40.457 40.800 -0.220 0.000 0.961 276 D HN 0.273 nan 8.370 nan 0.000 0.470 277 F N 1.217 120.892 119.950 -0.458 0.000 2.113 277 F HA -0.166 4.361 4.527 0.000 0.000 0.297 277 F C 2.409 178.078 175.800 -0.218 0.000 1.103 277 F CA 1.483 59.240 58.000 -0.406 0.000 1.248 277 F CB -0.558 38.139 39.000 -0.506 0.000 0.999 277 F HN -0.015 nan 8.300 nan 0.000 0.475 278 H N 0.190 119.049 119.070 -0.351 0.000 2.352 278 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 278 H C 2.588 177.790 175.328 -0.210 0.000 1.097 278 H CA 2.355 58.248 56.048 -0.258 0.000 1.311 278 H CB -0.297 29.430 29.762 -0.058 0.000 1.377 278 H HN 0.215 nan 8.280 nan 0.000 0.504 279 R N -0.576 119.857 120.500 -0.111 0.000 2.096 279 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 279 R C 1.772 178.033 176.300 -0.066 0.000 1.127 279 R CA 1.790 57.885 56.100 -0.009 0.000 0.968 279 R CB -0.203 30.154 30.300 0.093 0.000 0.861 279 R HN 0.383 nan 8.270 nan 0.000 0.440 280 T N 1.526 115.988 114.554 -0.154 0.000 2.777 280 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 280 T C 1.645 176.179 174.700 -0.276 0.000 1.040 280 T CA 0.969 62.987 62.100 -0.137 0.000 1.141 280 T CB -0.155 68.655 68.868 -0.096 0.000 0.868 280 T HN 0.117 nan 8.240 nan 0.000 0.444 281 L N 0.690 121.606 121.223 -0.512 0.000 2.083 281 L HA 0.080 4.420 4.340 -0.000 0.000 0.209 281 L C 2.069 178.660 176.870 -0.465 0.000 1.083 281 L CA 1.543 56.062 54.840 -0.535 0.000 0.752 281 L CB -0.481 41.168 42.059 -0.683 0.000 0.899 281 L HN 0.258 nan 8.230 nan 0.000 0.433 282 L N -2.460 118.411 121.223 -0.587 0.000 2.127 282 L HA -0.125 4.215 4.340 -0.000 0.000 0.203 282 L C 1.652 178.073 176.870 -0.748 0.000 1.080 282 L CA 1.001 55.389 54.840 -0.753 0.000 0.768 282 L CB -0.396 41.006 42.059 -1.094 0.000 0.924 282 L HN 0.243 nan 8.230 nan 0.000 0.444 283 Y N -0.292 119.909 120.300 -0.165 0.000 2.467 283 Y HA 0.419 4.967 4.550 -0.002 0.000 0.250 283 Y C 1.340 177.190 175.900 -0.083 0.000 1.155 283 Y CA 0.098 58.134 58.100 -0.107 0.000 1.249 283 Y CB 0.379 38.788 38.460 -0.085 0.000 1.146 283 Y HN 0.198 nan 8.280 nan 0.000 0.524 284 G N 0.055 108.853 108.800 -0.004 0.000 2.795 284 G HA2 0.287 4.247 3.960 -0.000 0.000 0.664 284 G HA3 0.287 4.247 3.960 -0.000 0.000 0.664 284 G C 0.049 174.988 174.900 0.066 0.000 1.381 284 G CA -0.433 44.674 45.100 0.011 0.000 0.853 284 G HN 1.124 nan 8.290 nan 0.000 0.545 285 G N -1.254 107.603 108.800 0.096 0.000 2.342 285 G HA2 0.458 4.418 3.960 -0.000 0.000 0.220 285 G HA3 0.458 4.418 3.960 -0.000 0.000 0.220 285 G C -0.635 174.399 174.900 0.224 0.000 1.243 285 G CA 0.097 45.303 45.100 0.176 0.000 1.083 285 G HN 2.259 nan 8.290 nan 0.000 0.500 286 I N -0.338 120.420 120.570 0.315 0.000 2.619 286 I HA 0.738 4.908 4.170 -0.000 0.000 0.292 286 I C -1.499 174.809 176.117 0.318 0.000 1.100 286 I CA -1.273 60.225 61.300 0.330 0.000 1.043 286 I CB 2.067 40.315 38.000 0.412 0.000 1.239 286 I HN 0.925 nan 8.210 nan 0.000 0.420 287 Y N 6.218 126.559 120.300 0.069 0.000 2.409 287 Y HA 0.821 5.372 4.550 0.001 0.000 0.343 287 Y C -0.522 175.157 175.900 -0.368 0.000 0.973 287 Y CA -0.558 57.482 58.100 -0.100 0.000 1.064 287 Y CB 2.051 40.525 38.460 0.024 0.000 1.207 287 Y HN 0.565 nan 8.280 nan 0.000 0.452 288 G N 3.843 111.673 108.800 -1.617 0.000 2.682 288 G HA2 0.402 4.362 3.960 -0.000 0.000 0.300 288 G HA3 0.402 4.362 3.960 -0.000 0.000 0.300 288 G C -2.665 171.428 174.900 -1.345 0.000 1.391 288 G CA -0.599 43.552 45.100 -1.582 0.000 0.990 288 G HN 0.521 nan 8.290 nan 0.000 0.501 289 Y N 3.815 123.566 120.300 -0.915 0.000 2.662 289 Y HA 0.424 4.974 4.550 -0.000 0.000 0.358 289 Y C -2.229 173.424 175.900 -0.412 0.000 1.041 289 Y CA -2.621 55.190 58.100 -0.481 0.000 1.184 289 Y CB 1.727 40.033 38.460 -0.257 0.000 1.114 289 Y HN 0.433 nan 8.280 nan 0.000 0.650 290 P HA 0.209 nan 4.420 nan 0.000 0.275 290 P C -0.565 176.798 177.300 0.105 0.000 1.266 290 P CA -0.424 62.590 63.100 -0.144 0.000 0.793 290 P CB 1.398 32.942 31.700 -0.261 0.000 1.074 291 R N 0.414 120.978 120.500 0.106 0.000 2.528 291 R HA 0.541 4.881 4.340 -0.000 0.000 0.271 291 R C -0.570 175.870 176.300 0.233 0.000 1.056 291 R CA -0.511 55.686 56.100 0.161 0.000 1.117 291 R CB 0.243 30.616 30.300 0.122 0.000 1.085 291 R HN 0.463 nan 8.270 nan 0.000 0.530 292 D N -0.640 119.903 120.400 0.238 0.000 2.752 292 D HA 0.189 4.829 4.640 -0.000 0.000 0.313 292 D C -0.095 176.296 176.300 0.150 0.000 1.225 292 D CA -1.039 53.118 54.000 0.263 0.000 0.976 292 D CB 0.975 41.967 40.800 0.318 0.000 1.443 292 D HN 0.430 nan 8.370 nan 0.000 0.515 293 K N -0.631 119.835 120.400 0.110 0.000 2.103 293 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 293 K C 2.189 178.826 176.600 0.061 0.000 1.048 293 K CA 2.113 58.441 56.287 0.068 0.000 0.930 293 K CB -0.402 32.121 32.500 0.039 0.000 0.716 293 K HN 0.500 nan 8.250 nan 0.000 0.444 294 K N 0.841 121.281 120.400 0.067 0.000 2.076 294 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 294 K C 1.205 177.847 176.600 0.070 0.000 1.051 294 K CA 1.204 57.528 56.287 0.060 0.000 0.949 294 K CB -0.002 32.533 32.500 0.058 0.000 0.726 294 K HN 0.037 nan 8.250 nan 0.000 0.443 295 S N 1.316 117.073 115.700 0.096 0.000 2.328 295 S HA 0.305 4.775 4.470 -0.000 0.000 0.204 295 S C 0.091 174.747 174.600 0.094 0.000 1.475 295 S CA -0.567 57.688 58.200 0.092 0.000 1.148 295 S CB 1.222 64.493 63.200 0.118 0.000 1.077 295 S HN 0.435 nan 8.310 nan 0.000 0.479 296 K N 1.526 121.970 120.400 0.072 0.000 2.442 296 K HA 0.037 4.357 4.320 -0.000 0.000 0.199 296 K C 0.876 177.514 176.600 0.064 0.000 1.044 296 K CA 0.806 57.134 56.287 0.068 0.000 0.941 296 K CB -0.001 32.530 32.500 0.051 0.000 0.759 296 K HN 0.245 nan 8.250 nan 0.000 0.472 297 N N -0.206 118.527 118.700 0.056 0.000 2.194 297 N HA 0.145 4.885 4.740 -0.000 0.000 0.231 297 N C -0.275 175.254 175.510 0.032 0.000 1.247 297 N CA 0.655 53.731 53.050 0.043 0.000 0.884 297 N CB 1.380 39.882 38.487 0.026 0.000 1.146 297 N HN 0.231 nan 8.380 nan 0.000 0.516 298 G N 1.329 110.159 108.800 0.050 0.000 2.746 298 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.685 298 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.685 298 G C 0.201 175.068 174.900 -0.055 0.000 1.350 298 G CA -0.121 44.994 45.100 0.024 0.000 0.837 298 G HN 0.210 nan 8.290 nan 0.000 0.564 299 K N -0.662 119.602 120.400 -0.227 0.000 2.313 299 K HA 0.258 4.578 4.320 -0.000 0.000 0.197 299 K C 1.242 177.649 176.600 -0.321 0.000 1.061 299 K CA -0.098 55.998 56.287 -0.320 0.000 0.980 299 K CB -0.034 32.155 32.500 -0.518 0.000 0.888 299 K HN 0.513 nan 8.250 nan 0.000 0.502 300 L N 3.473 124.460 121.223 -0.395 0.000 2.453 300 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 300 L C 0.145 176.940 176.870 -0.124 0.000 1.182 300 L CA -0.187 54.511 54.840 -0.237 0.000 0.858 300 L CB 0.532 42.467 42.059 -0.206 0.000 1.120 300 L HN 0.100 nan 8.230 nan 0.000 0.474 301 R N 2.026 122.487 120.500 -0.064 0.000 2.389 301 R HA 0.070 4.410 4.340 -0.000 0.000 0.295 301 R C 0.892 177.141 176.300 -0.086 0.000 1.075 301 R CA -0.647 55.435 56.100 -0.030 0.000 1.005 301 R CB 0.889 31.260 30.300 0.119 0.000 0.987 301 R HN 0.491 nan 8.270 nan 0.000 0.452 302 L N 4.046 125.196 121.223 -0.121 0.000 1.970 302 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 302 L C 1.737 178.498 176.870 -0.182 0.000 1.071 302 L CA 1.840 56.602 54.840 -0.131 0.000 0.751 302 L CB -0.538 41.454 42.059 -0.112 0.000 0.889 302 L HN 0.680 nan 8.230 nan 0.000 0.432 303 L N -1.607 119.407 121.223 -0.349 0.000 2.044 303 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 303 L C 2.214 178.878 176.870 -0.344 0.000 1.075 303 L CA 1.724 56.304 54.840 -0.433 0.000 0.747 303 L CB -0.730 40.898 42.059 -0.717 0.000 0.903 303 L HN 0.370 nan 8.230 nan 0.000 0.435 304 Y N -0.797 119.491 120.300 -0.019 0.000 2.420 304 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 304 Y C 2.243 178.105 175.900 -0.063 0.000 1.119 304 Y CA 0.947 59.030 58.100 -0.028 0.000 1.229 304 Y CB -0.297 38.136 38.460 -0.044 0.000 1.026 304 Y HN 0.287 nan 8.280 nan 0.000 0.554 305 E N -1.970 118.243 120.200 0.021 0.000 2.419 305 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 305 E C 1.974 178.500 176.600 -0.123 0.000 0.920 305 E CA 0.685 57.047 56.400 -0.065 0.000 1.085 305 E CB -0.424 29.232 29.700 -0.073 0.000 1.084 305 E HN 0.187 nan 8.360 nan 0.000 0.490 306 C N 1.495 120.732 119.300 -0.105 0.000 2.425 306 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 306 C C 2.775 177.716 174.990 -0.082 0.000 1.280 306 C CA 0.966 59.921 59.018 -0.105 0.000 1.744 306 C CB -0.902 26.792 27.740 -0.076 0.000 1.989 306 C HN 0.524 nan 8.230 nan 0.000 0.491 307 A N 1.836 124.624 122.820 -0.055 0.000 1.858 307 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 307 A C 0.245 177.831 177.584 0.003 0.000 1.190 307 A CA 1.862 53.893 52.037 -0.011 0.000 0.617 307 A CB -1.882 17.128 19.000 0.016 0.000 0.827 307 A HN 0.427 nan 8.150 nan 0.000 0.443 308 P HA -0.148 nan 4.420 nan 0.000 0.216 308 P C 1.682 178.946 177.300 -0.060 0.000 1.153 308 P CA 1.211 64.293 63.100 -0.031 0.000 0.848 308 P CB -0.139 31.508 31.700 -0.088 0.000 0.787 309 M N -1.031 118.446 119.600 -0.204 0.000 2.117 309 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 309 M C 2.034 178.221 176.300 -0.189 0.000 1.065 309 M CA 1.775 56.813 55.300 -0.436 0.000 1.114 309 M CB -1.796 30.346 32.600 -0.762 0.000 1.361 309 M HN -0.091 nan 8.290 nan 0.000 0.408 310 S N 0.494 116.156 115.700 -0.063 0.000 2.383 310 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 310 S C 1.669 176.344 174.600 0.125 0.000 1.026 310 S CA 0.825 59.052 58.200 0.045 0.000 0.981 310 S CB -0.454 62.775 63.200 0.049 0.000 0.818 310 S HN 0.381 nan 8.310 nan 0.000 0.472 311 F N 2.390 122.326 119.950 -0.023 0.000 2.134 311 F HA -0.004 4.523 4.527 0.000 0.000 0.299 311 F C 1.763 177.574 175.800 0.017 0.000 1.097 311 F CA 0.797 58.792 58.000 -0.010 0.000 1.264 311 F CB -0.503 38.472 39.000 -0.042 0.000 1.001 311 F HN 0.117 nan 8.300 nan 0.000 0.479 312 I N -1.052 119.491 120.570 -0.046 0.000 2.202 312 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 312 I C 2.523 178.641 176.117 0.002 0.000 1.091 312 I CA 1.203 62.459 61.300 -0.073 0.000 1.368 312 I CB -0.744 37.340 38.000 0.139 0.000 1.058 312 I HN 0.015 nan 8.210 nan 0.000 0.410 313 V N 0.910 120.918 119.914 0.158 0.000 2.407 313 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 313 V C 2.325 178.428 176.094 0.016 0.000 1.055 313 V CA 2.079 64.462 62.300 0.138 0.000 1.049 313 V CB -0.352 31.621 31.823 0.251 0.000 0.662 313 V HN 0.426 nan 8.190 nan 0.000 0.455 314 E N -1.080 119.115 120.200 -0.008 0.000 2.150 314 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 314 E C 2.247 178.790 176.600 -0.096 0.000 0.985 314 E CA 1.017 57.400 56.400 -0.029 0.000 0.814 314 E CB -0.070 29.639 29.700 0.015 0.000 0.752 314 E HN 0.579 nan 8.360 nan 0.000 0.466 315 Q N -0.448 119.231 119.800 -0.202 0.000 2.297 315 Q HA -0.018 4.322 4.340 -0.000 0.000 0.204 315 Q C 1.677 177.586 176.000 -0.153 0.000 0.962 315 Q CA 0.895 56.566 55.803 -0.220 0.000 0.879 315 Q CB 0.217 28.736 28.738 -0.364 0.000 0.947 315 Q HN 0.182 nan 8.270 nan 0.000 0.462 316 A N -0.469 122.271 122.820 -0.135 0.000 2.275 316 A HA 0.391 4.711 4.320 -0.000 0.000 0.212 316 A C 1.230 178.752 177.584 -0.103 0.000 1.201 316 A CA 0.740 52.695 52.037 -0.136 0.000 0.843 316 A CB 0.055 18.966 19.000 -0.148 0.000 0.873 316 A HN 0.345 nan 8.150 nan 0.000 0.492 317 G N -1.865 106.891 108.800 -0.073 0.000 2.142 317 G HA2 0.082 4.042 3.960 -0.000 0.000 0.225 317 G HA3 0.082 4.042 3.960 -0.000 0.000 0.225 317 G C 0.550 175.435 174.900 -0.026 0.000 1.015 317 G CA 0.279 45.350 45.100 -0.047 0.000 0.716 317 G HN 1.327 nan 8.290 nan 0.000 0.508 318 G N -1.019 107.773 108.800 -0.013 0.000 3.107 318 G HA2 0.769 4.729 3.960 -0.000 0.000 0.232 318 G HA3 0.769 4.729 3.960 -0.000 0.000 0.232 318 G C -0.565 174.359 174.900 0.040 0.000 1.339 318 G CA -0.193 44.916 45.100 0.015 0.000 1.033 318 G HN 0.510 nan 8.290 nan 0.000 0.567 319 K N -1.234 119.205 120.400 0.065 0.000 2.464 319 K HA 0.591 4.911 4.320 -0.000 0.000 0.253 319 K C -1.030 175.631 176.600 0.101 0.000 0.933 319 K CA -0.753 55.578 56.287 0.074 0.000 0.801 319 K CB 2.115 34.653 32.500 0.062 0.000 1.271 319 K HN 0.723 nan 8.250 nan 0.000 0.430 320 G N 1.152 110.007 108.800 0.092 0.000 2.675 320 G HA2 0.441 4.401 3.960 -0.000 0.000 0.297 320 G HA3 0.441 4.401 3.960 -0.000 0.000 0.297 320 G C -1.358 173.593 174.900 0.085 0.000 1.399 320 G CA -0.338 44.819 45.100 0.096 0.000 0.981 320 G HN 0.410 nan 8.290 nan 0.000 0.519 321 S N 0.784 116.548 115.700 0.106 0.000 2.632 321 S HA 0.521 4.991 4.470 -0.000 0.000 0.289 321 S C 0.161 174.852 174.600 0.152 0.000 1.115 321 S CA -0.469 57.794 58.200 0.104 0.000 0.889 321 S CB 1.989 65.234 63.200 0.074 0.000 1.116 321 S HN 0.613 nan 8.310 nan 0.000 0.486 322 D N 0.683 121.162 120.400 0.131 0.000 2.340 322 D HA 0.264 4.904 4.640 -0.000 0.000 0.217 322 D C 1.207 177.633 176.300 0.211 0.000 1.081 322 D CA 0.761 54.856 54.000 0.160 0.000 0.842 322 D CB -0.033 40.831 40.800 0.106 0.000 0.934 322 D HN 1.065 nan 8.370 nan 0.000 0.511 323 G N 0.249 109.094 108.800 0.074 0.000 2.259 323 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 323 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 323 G C 0.851 175.366 174.900 -0.642 0.000 1.001 323 G CA 0.211 45.067 45.100 -0.406 0.000 0.627 323 G HN 0.518 nan 8.290 nan 0.000 0.501 324 H N -0.043 119.019 119.070 -0.013 0.000 3.583 324 H HA 0.395 4.951 4.556 0.000 0.000 0.251 324 H C 0.949 176.276 175.328 -0.003 0.000 1.060 324 H CA 0.638 56.674 56.048 -0.020 0.000 1.159 324 H CB 0.758 30.513 29.762 -0.012 0.000 1.496 324 H HN 0.690 nan 8.280 nan 0.000 0.540 325 Q N 0.022 119.887 119.800 0.108 0.000 2.590 325 Q HA 0.346 4.686 4.340 -0.000 0.000 0.295 325 Q C -0.977 175.060 176.000 0.061 0.000 0.973 325 Q CA -1.240 54.608 55.803 0.075 0.000 0.768 325 Q CB 2.117 30.899 28.738 0.073 0.000 1.479 325 Q HN 0.055 nan 8.270 nan 0.000 0.419 326 R N 0.845 121.376 120.500 0.052 0.000 2.421 326 R HA 0.105 4.445 4.340 -0.000 0.000 0.305 326 R C 0.554 176.884 176.300 0.049 0.000 1.039 326 R CA 0.143 56.274 56.100 0.052 0.000 1.003 326 R CB 0.578 30.907 30.300 0.049 0.000 0.959 326 R HN 0.646 nan 8.270 nan 0.000 0.427 327 V N 5.927 125.871 119.914 0.050 0.000 2.324 327 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 327 V C 1.993 178.106 176.094 0.031 0.000 1.060 327 V CA 1.773 64.095 62.300 0.037 0.000 1.042 327 V CB -0.426 31.414 31.823 0.029 0.000 0.650 327 V HN 0.777 nan 8.190 nan 0.000 0.450 328 L N -0.183 121.066 121.223 0.045 0.000 2.622 328 L HA -0.070 4.270 4.340 -0.000 0.000 0.233 328 L C 1.712 178.602 176.870 0.033 0.000 1.156 328 L CA 0.641 55.507 54.840 0.043 0.000 0.866 328 L CB -0.462 41.638 42.059 0.069 0.000 0.980 328 L HN 0.339 nan 8.230 nan 0.000 0.448 329 D N -0.056 120.363 120.400 0.032 0.000 2.327 329 D HA 0.161 4.801 4.640 -0.000 0.000 0.205 329 D C 0.886 177.196 176.300 0.017 0.000 0.989 329 D CA 0.431 54.447 54.000 0.026 0.000 0.873 329 D CB 0.419 41.237 40.800 0.030 0.000 0.955 329 D HN 0.202 nan 8.370 nan 0.000 0.515 330 I N 1.837 122.416 120.570 0.014 0.000 2.396 330 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 330 I C 0.422 176.535 176.117 -0.008 0.000 1.056 330 I CA -0.408 60.895 61.300 0.004 0.000 1.365 330 I CB 0.762 38.764 38.000 0.004 0.000 1.407 330 I HN -0.247 nan 8.210 nan 0.000 0.509 331 Q N 9.781 129.574 119.800 -0.012 0.000 2.314 331 Q HA 0.342 4.682 4.340 -0.000 0.000 0.257 331 Q C -2.471 173.507 176.000 -0.037 0.000 0.975 331 Q CA -1.825 53.965 55.803 -0.023 0.000 0.933 331 Q CB 1.030 29.757 28.738 -0.017 0.000 1.195 331 Q HN 0.262 nan 8.270 nan 0.000 0.426 332 P HA 0.006 nan 4.420 nan 0.000 0.262 332 P C -0.327 176.936 177.300 -0.062 0.000 1.199 332 P CA 0.393 63.446 63.100 -0.078 0.000 0.763 332 P CB 0.782 32.406 31.700 -0.126 0.000 0.790 333 T N -1.219 113.306 114.554 -0.048 0.000 2.975 333 T HA 0.199 4.549 4.350 -0.000 0.000 0.257 333 T C 0.429 175.111 174.700 -0.030 0.000 1.003 333 T CA -0.060 62.019 62.100 -0.035 0.000 0.932 333 T CB 0.298 69.152 68.868 -0.024 0.000 1.087 333 T HN 0.165 nan 8.240 nan 0.000 0.512 334 E N 0.567 120.747 120.200 -0.034 0.000 2.359 334 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 334 E C 0.801 177.390 176.600 -0.019 0.000 0.920 334 E CA -0.990 55.398 56.400 -0.020 0.000 0.788 334 E CB 1.617 31.310 29.700 -0.012 0.000 1.279 334 E HN -0.086 nan 8.360 nan 0.000 0.438 335 I N 0.381 120.954 120.570 0.004 0.000 2.233 335 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 335 I C 1.816 177.972 176.117 0.066 0.000 1.093 335 I CA 1.831 63.152 61.300 0.035 0.000 1.380 335 I CB -1.402 36.622 38.000 0.040 0.000 1.067 335 I HN 0.699 nan 8.210 nan 0.000 0.413 336 H N 1.040 120.138 119.070 0.047 0.000 2.539 336 H HA 0.434 4.990 4.556 -0.000 0.000 0.293 336 H C 0.726 176.069 175.328 0.025 0.000 1.156 336 H CA -0.446 55.637 56.048 0.058 0.000 1.012 336 H CB -0.682 29.106 29.762 0.043 0.000 1.600 336 H HN 0.356 nan 8.280 nan 0.000 0.538 337 Q N 1.654 121.452 119.800 -0.004 0.000 2.286 337 Q HA 0.273 4.613 4.340 -0.000 0.000 0.267 337 Q C -0.283 175.695 176.000 -0.037 0.000 1.028 337 Q CA -0.132 55.655 55.803 -0.027 0.000 0.901 337 Q CB 0.370 29.078 28.738 -0.049 0.000 1.183 337 Q HN 0.747 nan 8.270 nan 0.000 0.392 338 R N 1.842 122.326 120.500 -0.028 0.000 2.828 338 R HA 0.790 5.130 4.340 -0.000 0.000 0.264 338 R C -1.363 174.917 176.300 -0.034 0.000 1.022 338 R CA -0.948 55.128 56.100 -0.040 0.000 1.021 338 R CB 2.151 32.427 30.300 -0.040 0.000 1.163 338 R HN 0.430 nan 8.270 nan 0.000 0.494 339 V N 1.517 121.404 119.914 -0.046 0.000 3.077 339 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 339 V C -2.630 173.441 176.094 -0.039 0.000 1.276 339 V CA -2.171 60.115 62.300 -0.024 0.000 0.993 339 V CB 2.854 34.666 31.823 -0.020 0.000 1.076 339 V HN 0.558 nan 8.190 nan 0.000 0.434 340 P HA 0.457 nan 4.420 nan 0.000 0.274 340 P C -1.593 175.628 177.300 -0.131 0.000 1.231 340 P CA -0.197 62.867 63.100 -0.060 0.000 0.790 340 P CB 0.693 32.409 31.700 0.026 0.000 0.951 341 L N 3.212 124.239 121.223 -0.326 0.000 2.436 341 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 341 L C -1.866 174.644 176.870 -0.601 0.000 0.974 341 L CA -0.506 54.165 54.840 -0.283 0.000 0.826 341 L CB 1.189 43.186 42.059 -0.103 0.000 1.291 341 L HN 0.271 nan 8.230 nan 0.000 0.406 342 Y N 6.039 126.317 120.300 -0.037 0.000 2.332 342 Y HA 0.682 5.232 4.550 0.000 0.000 0.326 342 Y C -0.418 175.503 175.900 0.035 0.000 0.978 342 Y CA -0.469 57.603 58.100 -0.046 0.000 1.205 342 Y CB 1.830 40.243 38.460 -0.077 0.000 1.131 342 Y HN 0.532 nan 8.280 nan 0.000 0.462 343 I N 2.284 122.973 120.570 0.199 0.000 2.769 343 I HA 0.913 5.083 4.170 -0.000 0.000 0.298 343 I C -0.010 176.255 176.117 0.246 0.000 1.128 343 I CA -0.090 61.346 61.300 0.226 0.000 1.031 343 I CB 2.029 40.172 38.000 0.240 0.000 1.235 343 I HN 0.726 nan 8.210 nan 0.000 0.423 344 G N 3.321 112.239 108.800 0.196 0.000 2.366 344 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.190 344 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.190 344 G C -1.162 173.793 174.900 0.092 0.000 1.299 344 G CA -0.423 44.760 45.100 0.139 0.000 1.056 344 G HN 0.623 nan 8.290 nan 0.000 0.468 345 S N 0.844 116.594 115.700 0.084 0.000 2.549 345 S HA 0.362 4.832 4.470 -0.000 0.000 0.286 345 S C 1.697 176.341 174.600 0.073 0.000 1.314 345 S CA 0.651 58.888 58.200 0.062 0.000 1.062 345 S CB 1.276 64.517 63.200 0.068 0.000 0.865 345 S HN 0.732 nan 8.310 nan 0.000 0.498 346 T N 3.517 118.101 114.554 0.050 0.000 2.635 346 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 346 T C 1.628 176.362 174.700 0.057 0.000 1.040 346 T CA 1.649 63.778 62.100 0.048 0.000 1.156 346 T CB -0.325 68.563 68.868 0.032 0.000 0.863 346 T HN 0.684 nan 8.240 nan 0.000 0.430 347 E N 0.326 120.562 120.200 0.061 0.000 2.153 347 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 347 E C 2.442 179.104 176.600 0.104 0.000 0.988 347 E CA 0.740 57.184 56.400 0.073 0.000 0.811 347 E CB -0.005 29.737 29.700 0.070 0.000 0.746 347 E HN 0.449 nan 8.360 nan 0.000 0.466 348 E N 0.270 120.547 120.200 0.129 0.000 2.072 348 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 348 E C 2.318 178.999 176.600 0.134 0.000 0.982 348 E CA 0.623 57.134 56.400 0.185 0.000 0.803 348 E CB -0.166 29.677 29.700 0.238 0.000 0.755 348 E HN 0.131 nan 8.360 nan 0.000 0.453 349 V N 1.683 121.656 119.914 0.099 0.000 2.427 349 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 349 V C 2.091 178.172 176.094 -0.021 0.000 1.051 349 V CA 1.566 63.893 62.300 0.046 0.000 1.048 349 V CB -0.463 31.405 31.823 0.075 0.000 0.666 349 V HN 0.224 nan 8.190 nan 0.000 0.456 350 E N 0.026 120.234 120.200 0.013 0.000 2.204 350 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 350 E C 2.218 178.819 176.600 0.002 0.000 0.989 350 E CA 1.025 57.426 56.400 0.001 0.000 0.824 350 E CB -0.077 29.637 29.700 0.025 0.000 0.756 350 E HN 0.535 nan 8.360 nan 0.000 0.477 351 K N 0.833 121.255 120.400 0.037 0.000 2.057 351 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 351 K C 2.125 178.728 176.600 0.006 0.000 1.050 351 K CA 0.784 57.131 56.287 0.100 0.000 0.935 351 K CB -0.006 32.600 32.500 0.176 0.000 0.715 351 K HN 0.001 nan 8.250 nan 0.000 0.439 352 V N 1.432 121.170 119.914 -0.292 0.000 2.548 352 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 352 V C 1.527 177.320 176.094 -0.501 0.000 1.055 352 V CA 1.758 63.587 62.300 -0.785 0.000 1.065 352 V CB -0.189 30.953 31.823 -1.134 0.000 0.681 352 V HN 0.366 nan 8.190 nan 0.000 0.462 353 E N 0.014 120.015 120.200 -0.331 0.000 2.106 353 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 353 E C 2.163 178.685 176.600 -0.131 0.000 0.984 353 E CA 1.396 57.637 56.400 -0.265 0.000 0.806 353 E CB -0.166 29.434 29.700 -0.167 0.000 0.750 353 E HN 0.658 nan 8.360 nan 0.000 0.458 354 K N 0.237 120.610 120.400 -0.044 0.000 2.283 354 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 354 K C 1.346 177.939 176.600 -0.013 0.000 1.048 354 K CA 1.094 57.377 56.287 -0.007 0.000 0.948 354 K CB -0.006 32.508 32.500 0.024 0.000 0.742 354 K HN 0.114 nan 8.250 nan 0.000 0.458 355 Y N 0.856 121.068 120.300 -0.146 0.000 2.397 355 Y HA 0.086 4.636 4.550 0.001 0.000 0.292 355 Y C 1.781 177.602 175.900 -0.132 0.000 1.115 355 Y CA 0.658 58.688 58.100 -0.117 0.000 1.208 355 Y CB 0.239 38.633 38.460 -0.111 0.000 1.046 355 Y HN -0.059 nan 8.280 nan 0.000 0.552 356 L N -0.957 120.235 121.223 -0.053 0.000 2.492 356 L HA 0.153 4.493 4.340 -0.000 0.000 0.223 356 L C 1.479 178.379 176.870 0.050 0.000 1.132 356 L CA -0.054 54.735 54.840 -0.084 0.000 0.850 356 L CB -0.689 41.168 42.059 -0.337 0.000 0.966 356 L HN 0.046 nan 8.230 nan 0.000 0.454 357 A N 0.000 122.838 122.820 0.029 0.000 2.254 357 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 357 A CA 0.000 52.080 52.037 0.072 0.000 0.836 357 A CB 0.000 19.016 19.000 0.027 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486