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 2wyn_1_D DATA FIRST_RESID 33 DATA SEQUENCE TPVTPQPPDI LLGPLFNDVQ NAKLFPDQKT FADAVPNSDP LMILADYRMQ DATA SEQUENCE QNQSGFDLRH FVNVNFTLPK XXXKYVPPEG QSLREHIDGL WPVLTRSTEN DATA SEQUENCE TEKWDSLLPL PEPYVVPGGR FREVYYWDSY FTMLGLAESG HWDKVADMVA DATA SEQUENCE NFAHEIDTYG HIPNGNRSYY LSRSQPPFFA LMVELLAQHE GDAALKQYLP DATA SEQUENCE QMQKEYAYWM DGVENLQAGQ QEKRVVKLQD GTLLNRYWDD RDTPRPESWV DATA SEQUENCE EDIATAKSNP NRPATEIYRD LRSAAASGWD FSSRWMDNPQ QLNTLRTTSI DATA SEQUENCE VPVDLNSLMF KMEKILARAS KAAGDNAMAN QYETLANARQ KGIEKYLWND DATA SEQUENCE QQGWYADYDL KSHKVRNQLT AAALFPLYVN AAAKDRANKM ATATKTHLLQ DATA SEQUENCE PGGLNTTSVK SGQQWDAPNG WAPLQWVATE GLQNYGQKEV AMDISWHFLT DATA SEQUENCE NVQHTYDREK KLVEKYDVST TXXXXXXXXY PLQDGFGWTN GVTLKMLDLI DATA SEQUENCE cPKEQPcDNV PATR 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.667 174.700 -0.055 0.000 1.109 33 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 33 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 34 P HA 0.436 nan 4.420 nan 0.000 0.268 34 P C -0.630 176.641 177.300 -0.049 0.000 1.205 34 P CA -0.622 62.451 63.100 -0.045 0.000 0.771 34 P CB 0.539 32.219 31.700 -0.033 0.000 0.858 35 V N 2.344 122.225 119.914 -0.055 0.000 2.509 35 V HA 0.285 4.404 4.120 -0.000 0.000 0.284 35 V C -0.214 175.868 176.094 -0.019 0.000 1.047 35 V CA -0.155 62.113 62.300 -0.053 0.000 0.952 35 V CB 1.300 33.077 31.823 -0.078 0.000 0.988 35 V HN 0.716 nan 8.190 nan 0.000 0.469 36 T N 8.459 123.008 114.554 -0.008 0.000 3.029 36 T HA 0.387 4.737 4.350 -0.000 0.000 0.346 36 T C -2.589 172.118 174.700 0.011 0.000 1.211 36 T CA -0.922 61.185 62.100 0.011 0.000 1.009 36 T CB 0.727 69.605 68.868 0.016 0.000 1.084 36 T HN 0.616 nan 8.240 nan 0.000 0.536 37 P HA 0.127 nan 4.420 nan 0.000 0.260 37 P C -0.292 176.999 177.300 -0.015 0.000 1.185 37 P CA -0.044 63.049 63.100 -0.013 0.000 0.763 37 P CB 0.437 32.115 31.700 -0.037 0.000 0.776 38 Q N 4.259 124.055 119.800 -0.006 0.000 2.353 38 Q HA 0.460 4.800 4.340 -0.000 0.000 0.268 38 Q C -2.430 173.547 176.000 -0.040 0.000 1.045 38 Q CA -2.409 53.387 55.803 -0.010 0.000 0.811 38 Q CB 1.494 30.241 28.738 0.014 0.000 1.305 38 Q HN 0.266 nan 8.270 nan 0.000 0.447 39 P HA 0.156 nan 4.420 nan 0.000 0.272 39 P C -1.974 175.209 177.300 -0.195 0.000 1.230 39 P CA -1.264 61.781 63.100 -0.093 0.000 0.788 39 P CB 0.179 31.845 31.700 -0.057 0.000 0.949 40 P HA -0.203 nan 4.420 nan 0.000 0.216 40 P C 1.105 177.922 177.300 -0.806 0.000 1.150 40 P CA 1.606 64.373 63.100 -0.555 0.000 0.837 40 P CB -0.282 30.967 31.700 -0.752 0.000 0.786 41 D N -0.589 119.178 120.400 -1.056 0.000 2.144 41 D HA -0.161 4.478 4.640 -0.000 0.000 0.199 41 D C 1.689 177.852 176.300 -0.229 0.000 0.984 41 D CA 1.276 54.855 54.000 -0.701 0.000 0.834 41 D CB -0.883 39.632 40.800 -0.475 0.000 0.955 41 D HN 0.104 nan 8.370 nan 0.000 0.465 42 I N 0.726 121.198 120.570 -0.162 0.000 2.333 42 I HA -0.061 4.109 4.170 -0.000 0.000 0.246 42 I C 2.756 178.854 176.117 -0.032 0.000 1.106 42 I CA 0.257 61.527 61.300 -0.050 0.000 1.411 42 I CB -1.020 36.965 38.000 -0.025 0.000 1.082 42 I HN 0.051 nan 8.210 nan 0.000 0.420 43 L N -0.046 121.144 121.223 -0.056 0.000 2.042 43 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 43 L C 2.314 179.184 176.870 0.000 0.000 1.076 43 L CA 1.463 56.297 54.840 -0.010 0.000 0.749 43 L CB -0.304 41.751 42.059 -0.006 0.000 0.893 43 L HN 0.216 nan 8.230 nan 0.000 0.432 44 L N -1.605 119.616 121.223 -0.003 0.000 2.590 44 L HA 0.236 4.576 4.340 -0.000 0.000 0.227 44 L C 1.315 178.237 176.870 0.087 0.000 1.099 44 L CA 0.245 55.130 54.840 0.076 0.000 0.872 44 L CB -0.083 42.075 42.059 0.164 0.000 1.088 44 L HN 0.421 nan 8.230 nan 0.000 0.479 45 G N 1.287 110.122 108.800 0.057 0.000 2.575 45 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 45 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 45 G C -1.922 173.042 174.900 0.107 0.000 1.264 45 G CA -0.019 45.131 45.100 0.082 0.000 0.935 45 G HN 0.129 nan 8.290 nan 0.000 0.568 46 P HA 0.035 nan 4.420 nan 0.000 0.225 46 P C 2.109 179.470 177.300 0.103 0.000 1.148 46 P CA 1.018 64.203 63.100 0.142 0.000 0.779 46 P CB -0.018 31.778 31.700 0.160 0.000 0.780 47 L N -1.187 120.068 121.223 0.054 0.000 2.042 47 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 47 L C 2.131 178.938 176.870 -0.104 0.000 1.076 47 L CA 1.799 56.512 54.840 -0.211 0.000 0.749 47 L CB -1.361 40.529 42.059 -0.283 0.000 0.893 47 L HN -0.116 nan 8.230 nan 0.000 0.432 48 F N 0.750 120.628 119.950 -0.119 0.000 2.075 48 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 48 F C 2.460 178.037 175.800 -0.371 0.000 1.113 48 F CA 2.084 59.985 58.000 -0.164 0.000 1.218 48 F CB -0.672 38.148 39.000 -0.301 0.000 0.984 48 F HN 0.400 nan 8.300 nan 0.000 0.472 49 N N 0.287 118.814 118.700 -0.289 0.000 2.094 49 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 49 N C 1.465 176.900 175.510 -0.125 0.000 1.023 49 N CA 2.213 55.150 53.050 -0.189 0.000 0.857 49 N CB -0.464 38.170 38.487 0.245 0.000 1.013 49 N HN 0.270 nan 8.380 nan 0.000 0.426 50 D N -0.782 119.554 120.400 -0.108 0.000 2.117 50 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 50 D C 2.023 178.202 176.300 -0.202 0.000 0.982 50 D CA 0.700 54.657 54.000 -0.072 0.000 0.828 50 D CB -0.331 40.483 40.800 0.022 0.000 0.967 50 D HN 0.137 nan 8.370 nan 0.000 0.464 51 V N 1.225 120.901 119.914 -0.397 0.000 2.358 51 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 51 V C 2.472 178.283 176.094 -0.471 0.000 1.047 51 V CA 1.292 63.254 62.300 -0.564 0.000 1.035 51 V CB -0.325 30.826 31.823 -1.121 0.000 0.658 51 V HN 0.165 nan 8.190 nan 0.000 0.452 52 Q N 0.160 119.652 119.800 -0.513 0.000 2.050 52 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 52 Q C 2.154 178.105 176.000 -0.082 0.000 0.980 52 Q CA 1.402 57.015 55.803 -0.317 0.000 0.840 52 Q CB -0.656 27.799 28.738 -0.471 0.000 0.898 52 Q HN 0.617 nan 8.270 nan 0.000 0.424 53 N N 0.884 119.571 118.700 -0.022 0.000 2.223 53 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 53 N C 1.487 176.983 175.510 -0.022 0.000 1.016 53 N CA 1.217 54.291 53.050 0.040 0.000 0.863 53 N CB -0.212 38.324 38.487 0.082 0.000 0.983 53 N HN 0.245 nan 8.380 nan 0.000 0.429 54 A N 0.846 123.615 122.820 -0.086 0.000 2.167 54 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 54 A C 0.531 178.038 177.584 -0.129 0.000 1.151 54 A CA 0.178 52.152 52.037 -0.105 0.000 0.735 54 A CB -0.314 18.599 19.000 -0.145 0.000 0.802 54 A HN 0.288 nan 8.150 nan 0.000 0.467 55 K N -0.656 119.670 120.400 -0.123 0.000 3.451 55 K HA -0.187 4.133 4.320 -0.000 0.000 0.273 55 K C 0.368 176.842 176.600 -0.210 0.000 0.944 55 K CA 0.525 56.748 56.287 -0.106 0.000 0.734 55 K CB -1.848 30.626 32.500 -0.043 0.000 1.437 55 K HN 0.558 nan 8.250 nan 0.000 0.454 56 L N -0.598 120.385 121.223 -0.401 0.000 2.275 56 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 56 L C 0.702 177.047 176.870 -0.874 0.000 1.119 56 L CA 1.138 55.549 54.840 -0.714 0.000 0.790 56 L CB -0.186 41.214 42.059 -1.099 0.000 0.919 56 L HN 0.181 nan 8.230 nan 0.000 0.443 57 F N -1.120 118.783 119.950 -0.077 0.000 2.532 57 F HA 0.360 4.887 4.527 -0.000 0.000 0.321 57 F C -1.381 174.410 175.800 -0.014 0.000 1.089 57 F CA -2.239 55.740 58.000 -0.034 0.000 0.926 57 F CB 0.329 39.318 39.000 -0.020 0.000 1.168 57 F HN -0.295 nan 8.300 nan 0.000 0.459 58 P HA -0.085 nan 4.420 nan 0.000 0.226 58 P C -0.271 177.103 177.300 0.122 0.000 1.153 58 P CA 1.011 64.175 63.100 0.106 0.000 0.777 58 P CB 0.436 32.187 31.700 0.085 0.000 0.794 59 D N -0.044 120.441 120.400 0.141 0.000 2.308 59 D HA 0.076 4.716 4.640 -0.000 0.000 0.242 59 D C 1.184 177.557 176.300 0.121 0.000 1.059 59 D CA -0.426 53.645 54.000 0.119 0.000 0.830 59 D CB 1.300 42.143 40.800 0.072 0.000 1.161 59 D HN -0.205 nan 8.370 nan 0.000 0.494 60 Q N 2.675 122.550 119.800 0.124 0.000 2.234 60 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 60 Q C 1.360 177.404 176.000 0.072 0.000 0.980 60 Q CA 0.906 56.778 55.803 0.115 0.000 0.869 60 Q CB 0.141 28.970 28.738 0.153 0.000 0.912 60 Q HN 0.547 nan 8.270 nan 0.000 0.436 61 K N 0.307 120.732 120.400 0.040 0.000 2.211 61 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 61 K C 1.873 178.452 176.600 -0.035 0.000 1.050 61 K CA 1.150 57.425 56.287 -0.020 0.000 0.945 61 K CB 0.185 32.678 32.500 -0.011 0.000 0.732 61 K HN 0.066 nan 8.250 nan 0.000 0.451 62 T N 0.838 115.368 114.554 -0.040 0.000 2.607 62 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 62 T C 1.339 175.921 174.700 -0.196 0.000 1.049 62 T CA 1.693 63.707 62.100 -0.143 0.000 1.162 62 T CB -0.411 68.329 68.868 -0.214 0.000 0.863 62 T HN 0.259 nan 8.240 nan 0.000 0.424 63 F N 1.862 121.621 119.950 -0.318 0.000 2.293 63 F HA 0.179 4.706 4.527 -0.000 0.000 0.300 63 F C 2.370 178.130 175.800 -0.067 0.000 1.086 63 F CA 0.306 58.132 58.000 -0.290 0.000 1.375 63 F CB -0.668 38.194 39.000 -0.230 0.000 1.045 63 F HN 0.141 nan 8.300 nan 0.000 0.516 64 A N -0.576 122.239 122.820 -0.007 0.000 2.076 64 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 64 A C 1.539 179.105 177.584 -0.030 0.000 1.160 64 A CA 2.005 54.015 52.037 -0.044 0.000 0.653 64 A CB -0.628 18.179 19.000 -0.322 0.000 0.801 64 A HN 0.374 nan 8.150 nan 0.000 0.455 65 D N -0.659 119.706 120.400 -0.059 0.000 2.363 65 D HA 0.371 5.011 4.640 -0.000 0.000 0.214 65 D C 0.569 176.813 176.300 -0.094 0.000 1.093 65 D CA 0.544 54.536 54.000 -0.014 0.000 0.837 65 D CB 0.088 40.900 40.800 0.019 0.000 0.948 65 D HN 0.413 nan 8.370 nan 0.000 0.507 66 A N 0.545 123.229 122.820 -0.228 0.000 2.462 66 A HA 0.337 4.657 4.320 -0.000 0.000 0.243 66 A C 0.284 177.845 177.584 -0.038 0.000 1.076 66 A CA -0.142 51.783 52.037 -0.187 0.000 0.773 66 A CB 0.596 19.343 19.000 -0.423 0.000 1.010 66 A HN -0.003 nan 8.150 nan 0.000 0.493 67 V N 4.925 124.887 119.914 0.080 0.000 2.350 67 V HA 0.299 4.419 4.120 -0.000 0.000 0.276 67 V C -2.262 173.927 176.094 0.159 0.000 1.028 67 V CA -1.571 60.796 62.300 0.112 0.000 0.860 67 V CB 1.196 33.065 31.823 0.077 0.000 0.990 67 V HN 0.757 nan 8.190 nan 0.000 0.453 68 P HA 0.187 nan 4.420 nan 0.000 0.268 68 P C 0.334 177.491 177.300 -0.239 0.000 1.204 68 P CA -0.069 62.868 63.100 -0.271 0.000 0.768 68 P CB 0.568 32.052 31.700 -0.361 0.000 0.842 69 N N -0.015 118.461 118.700 -0.374 0.000 2.459 69 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 69 N C 0.561 175.960 175.510 -0.185 0.000 1.046 69 N CA 0.725 53.655 53.050 -0.201 0.000 0.904 69 N CB -0.060 38.304 38.487 -0.205 0.000 0.964 69 N HN 0.524 nan 8.380 nan 0.000 0.444 70 S N -1.494 113.967 115.700 -0.400 0.000 2.752 70 S HA 0.176 4.646 4.470 -0.000 0.000 0.284 70 S C -1.096 172.802 174.600 -1.171 0.000 1.189 70 S CA -1.019 56.898 58.200 -0.470 0.000 0.835 70 S CB 1.765 64.785 63.200 -0.301 0.000 1.192 70 S HN -0.056 nan 8.310 nan 0.000 0.506 71 D N 1.743 121.422 120.400 -1.202 0.000 2.502 71 D HA 0.161 4.801 4.640 -0.000 0.000 0.249 71 D C -1.480 174.292 176.300 -0.879 0.000 1.188 71 D CA -1.194 52.002 54.000 -1.339 0.000 0.890 71 D CB 0.905 41.544 40.800 -0.268 0.000 1.140 71 D HN 0.158 nan 8.370 nan 0.000 0.505 72 P HA -0.125 nan 4.420 nan 0.000 0.219 72 P C 1.683 178.865 177.300 -0.198 0.000 1.146 72 P CA 0.551 63.373 63.100 -0.463 0.000 0.808 72 P CB 0.150 31.645 31.700 -0.342 0.000 0.779 73 L N -1.892 119.240 121.223 -0.152 0.000 2.093 73 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 73 L C 2.081 178.931 176.870 -0.033 0.000 1.085 73 L CA 1.623 56.438 54.840 -0.042 0.000 0.755 73 L CB -0.447 41.612 42.059 0.000 0.000 0.904 73 L HN -0.104 nan 8.230 nan 0.000 0.435 74 M N -0.671 118.880 119.600 -0.082 0.000 2.288 74 M HA -0.104 4.376 4.480 -0.000 0.000 0.266 74 M C 2.289 178.574 176.300 -0.025 0.000 1.072 74 M CA 1.460 56.729 55.300 -0.052 0.000 1.132 74 M CB -0.761 31.794 32.600 -0.075 0.000 1.386 74 M HN 0.301 nan 8.290 nan 0.000 0.432 75 I N -0.018 120.505 120.570 -0.078 0.000 2.226 75 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 75 I C 2.467 178.725 176.117 0.235 0.000 1.100 75 I CA 0.963 62.277 61.300 0.023 0.000 1.374 75 I CB -0.339 37.590 38.000 -0.118 0.000 1.057 75 I HN 0.246 nan 8.210 nan 0.000 0.413 76 L N 0.705 122.017 121.223 0.148 0.000 2.056 76 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 76 L C 2.750 179.729 176.870 0.181 0.000 1.078 76 L CA 1.800 56.756 54.840 0.194 0.000 0.749 76 L CB -0.409 41.722 42.059 0.119 0.000 0.901 76 L HN 0.241 nan 8.230 nan 0.000 0.433 77 A N -0.453 122.433 122.820 0.111 0.000 1.902 77 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 77 A C 1.943 179.575 177.584 0.081 0.000 1.181 77 A CA 1.897 53.976 52.037 0.070 0.000 0.623 77 A CB -0.681 18.345 19.000 0.043 0.000 0.818 77 A HN 0.523 nan 8.150 nan 0.000 0.443 78 D N -1.693 118.796 120.400 0.149 0.000 2.117 78 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 78 D C 1.714 178.137 176.300 0.205 0.000 0.987 78 D CA 1.507 55.630 54.000 0.206 0.000 0.829 78 D CB -0.360 40.603 40.800 0.272 0.000 0.961 78 D HN 0.473 nan 8.370 nan 0.000 0.460 79 Y N 1.393 121.719 120.300 0.044 0.000 2.128 79 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 79 Y C 2.128 177.792 175.900 -0.392 0.000 1.154 79 Y CA 1.733 59.569 58.100 -0.441 0.000 1.149 79 Y CB -0.226 37.999 38.460 -0.390 0.000 0.976 79 Y HN -0.127 nan 8.280 nan 0.000 0.505 80 R N -0.194 120.139 120.500 -0.277 0.000 2.081 80 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 80 R C 2.426 178.541 176.300 -0.308 0.000 1.131 80 R CA 1.576 57.466 56.100 -0.350 0.000 0.960 80 R CB -1.217 28.990 30.300 -0.155 0.000 0.856 80 R HN 0.451 nan 8.270 nan 0.000 0.436 81 M N 1.137 120.626 119.600 -0.185 0.000 2.086 81 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 81 M C 1.759 177.950 176.300 -0.182 0.000 1.067 81 M CA 1.795 57.017 55.300 -0.130 0.000 1.116 81 M CB -0.330 32.245 32.600 -0.043 0.000 1.348 81 M HN 0.159 nan 8.290 nan 0.000 0.407 82 Q N -0.431 119.227 119.800 -0.237 0.000 2.167 82 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 82 Q C 1.963 177.649 176.000 -0.524 0.000 0.970 82 Q CA 1.319 56.970 55.803 -0.252 0.000 0.855 82 Q CB -0.184 28.505 28.738 -0.081 0.000 0.911 82 Q HN 0.661 nan 8.270 nan 0.000 0.438 83 Q N 0.390 119.662 119.800 -0.881 0.000 2.181 83 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 83 Q C 1.232 177.014 176.000 -0.363 0.000 0.980 83 Q CA 0.769 56.100 55.803 -0.786 0.000 0.862 83 Q CB 0.021 28.245 28.738 -0.856 0.000 0.905 83 Q HN 0.362 nan 8.270 nan 0.000 0.429 84 N N -0.130 118.401 118.700 -0.282 0.000 2.383 84 N HA -0.011 4.729 4.740 -0.000 0.000 0.192 84 N C -0.237 175.216 175.510 -0.096 0.000 1.141 84 N CA 0.159 53.113 53.050 -0.159 0.000 0.851 84 N CB 0.650 39.055 38.487 -0.136 0.000 0.976 84 N HN 0.059 nan 8.380 nan 0.000 0.465 85 Q N -0.878 118.871 119.800 -0.086 0.000 2.486 85 Q HA 0.284 4.624 4.340 -0.000 0.000 0.274 85 Q C 0.980 176.990 176.000 0.016 0.000 1.076 85 Q CA -0.706 55.083 55.803 -0.023 0.000 0.872 85 Q CB 1.773 30.510 28.738 -0.000 0.000 1.383 85 Q HN 0.165 nan 8.270 nan 0.000 0.478 86 S N 0.122 115.845 115.700 0.037 0.000 2.415 86 S HA -0.087 4.382 4.470 -0.000 0.000 0.236 86 S C 1.097 175.743 174.600 0.076 0.000 1.295 86 S CA 1.627 59.855 58.200 0.046 0.000 2.080 86 S CB -0.961 62.263 63.200 0.041 0.000 0.831 86 S HN 0.985 nan 8.310 nan 0.000 0.368 87 G N 1.164 110.015 108.800 0.085 0.000 3.209 87 G HA2 0.406 4.366 3.960 -0.000 0.000 0.274 87 G HA3 0.406 4.366 3.960 -0.000 0.000 0.274 87 G C -0.416 174.563 174.900 0.131 0.000 0.850 87 G CA -0.522 44.629 45.100 0.084 0.000 1.907 87 G HN 0.459 nan 8.290 nan 0.000 0.591 88 F N 1.929 121.888 119.950 0.014 0.000 2.484 88 F HA 0.297 4.824 4.527 -0.000 0.000 0.360 88 F C 0.090 175.919 175.800 0.049 0.000 1.101 88 F CA -0.530 57.489 58.000 0.032 0.000 1.251 88 F CB 1.132 40.120 39.000 -0.019 0.000 1.132 88 F HN 0.225 nan 8.300 nan 0.000 0.570 89 D N 7.074 126.940 120.400 -0.890 0.000 2.469 89 D HA 0.070 4.710 4.640 -0.000 0.000 0.251 89 D C 0.622 176.402 176.300 -0.867 0.000 1.173 89 D CA -0.412 53.191 54.000 -0.662 0.000 0.882 89 D CB 1.545 42.208 40.800 -0.228 0.000 1.129 89 D HN 0.672 nan 8.370 nan 0.000 0.549 90 L N 5.544 126.338 121.223 -0.715 0.000 2.012 90 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 90 L C 2.437 179.242 176.870 -0.107 0.000 1.073 90 L CA 1.874 56.540 54.840 -0.290 0.000 0.748 90 L CB -0.512 41.520 42.059 -0.044 0.000 0.891 90 L HN 0.466 nan 8.230 nan 0.000 0.431 91 R N -1.816 118.602 120.500 -0.136 0.000 2.083 91 R HA -0.275 4.065 4.340 -0.000 0.000 0.237 91 R C 2.479 178.794 176.300 0.025 0.000 1.137 91 R CA 1.846 57.892 56.100 -0.089 0.000 0.951 91 R CB -0.503 29.726 30.300 -0.118 0.000 0.851 91 R HN 0.604 nan 8.270 nan 0.000 0.434 92 H N -0.394 118.639 119.070 -0.061 0.000 2.352 92 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 92 H C 1.679 177.061 175.328 0.089 0.000 1.097 92 H CA 2.221 58.268 56.048 -0.002 0.000 1.311 92 H CB -0.538 29.205 29.762 -0.031 0.000 1.377 92 H HN 0.293 nan 8.280 nan 0.000 0.504 93 F N 0.067 119.927 119.950 -0.149 0.000 2.095 93 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 93 F C 2.348 178.192 175.800 0.073 0.000 1.104 93 F CA 1.672 59.663 58.000 -0.015 0.000 1.232 93 F CB -0.576 38.582 39.000 0.262 0.000 0.987 93 F HN 0.072 nan 8.300 nan 0.000 0.475 94 V N 0.737 120.814 119.914 0.272 0.000 2.295 94 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 94 V C 2.174 178.432 176.094 0.274 0.000 1.049 94 V CA 2.140 64.642 62.300 0.337 0.000 1.024 94 V CB -0.833 31.092 31.823 0.170 0.000 0.648 94 V HN 0.362 nan 8.190 nan 0.000 0.447 95 N N 0.656 119.430 118.700 0.124 0.000 2.149 95 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 95 N C 1.801 177.312 175.510 0.001 0.000 1.019 95 N CA 1.874 54.980 53.050 0.094 0.000 0.857 95 N CB -0.488 38.051 38.487 0.087 0.000 0.997 95 N HN 0.586 nan 8.380 nan 0.000 0.426 96 V N -2.035 117.786 119.914 -0.156 0.000 3.129 96 V HA 0.172 4.292 4.120 -0.000 0.000 0.259 96 V C 1.281 177.230 176.094 -0.241 0.000 1.116 96 V CA 1.172 63.349 62.300 -0.205 0.000 1.127 96 V CB -0.163 31.480 31.823 -0.300 0.000 0.742 96 V HN 0.127 nan 8.190 nan 0.000 0.474 97 N N -0.566 117.961 118.700 -0.289 0.000 2.254 97 N HA 0.303 5.043 4.740 -0.000 0.000 0.190 97 N C -0.546 174.556 175.510 -0.679 0.000 1.107 97 N CA 0.342 53.072 53.050 -0.532 0.000 0.869 97 N CB 0.675 38.670 38.487 -0.821 0.000 0.983 97 N HN 0.562 nan 8.380 nan 0.000 0.487 98 F N -0.382 119.532 119.950 -0.059 0.000 2.599 98 F HA 0.317 4.844 4.527 -0.000 0.000 0.311 98 F C 0.176 175.977 175.800 0.001 0.000 1.076 98 F CA -0.813 57.183 58.000 -0.007 0.000 0.937 98 F CB 1.756 40.814 39.000 0.096 0.000 1.282 98 F HN -0.420 nan 8.300 nan 0.000 0.460 99 T N 3.465 118.126 114.554 0.179 0.000 2.795 99 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 99 T C -0.328 174.420 174.700 0.081 0.000 0.980 99 T CA -0.419 61.742 62.100 0.103 0.000 1.012 99 T CB 0.611 69.513 68.868 0.057 0.000 0.936 99 T HN 0.279 nan 8.240 nan 0.000 0.457 100 L N 4.395 125.643 121.223 0.042 0.000 2.352 100 L HA 0.499 4.839 4.340 -0.000 0.000 0.269 100 L C -1.838 175.009 176.870 -0.038 0.000 1.034 100 L CA -2.387 52.430 54.840 -0.038 0.000 0.806 100 L CB 0.495 42.501 42.059 -0.090 0.000 1.244 100 L HN 0.398 nan 8.230 nan 0.000 0.447 101 P HA 0.056 nan 4.420 nan 0.000 0.264 101 P C -0.304 176.984 177.300 -0.020 0.000 1.193 101 P CA -0.307 62.771 63.100 -0.036 0.000 0.763 101 P CB 0.423 32.096 31.700 -0.045 0.000 0.810 107 Y N 1.410 121.718 120.300 0.012 0.000 2.544 107 Y HA 0.473 5.023 4.550 -0.000 0.000 0.330 107 Y C -0.031 175.879 175.900 0.017 0.000 1.136 107 Y CA -0.222 57.881 58.100 0.005 0.000 1.417 107 Y CB 1.171 39.629 38.460 -0.004 0.000 1.229 107 Y HN 0.325 nan 8.280 nan 0.000 0.532 108 V N 9.708 129.327 119.914 -0.491 0.000 2.284 108 V HA 0.297 4.417 4.120 -0.000 0.000 0.274 108 V C -2.011 173.671 176.094 -0.687 0.000 1.023 108 V CA -1.625 60.394 62.300 -0.468 0.000 0.808 108 V CB 0.616 32.318 31.823 -0.202 0.000 1.035 108 V HN 0.734 nan 8.190 nan 0.000 0.445 109 P HA 0.373 nan 4.420 nan 0.000 0.274 109 P C -2.462 174.728 177.300 -0.183 0.000 1.237 109 P CA -1.233 61.578 63.100 -0.481 0.000 0.793 109 P CB 0.197 31.781 31.700 -0.193 0.000 0.977 110 P HA 0.133 nan 4.420 nan 0.000 0.271 110 P C -0.126 177.169 177.300 -0.009 0.000 1.233 110 P CA 0.075 63.154 63.100 -0.034 0.000 0.789 110 P CB 0.709 32.407 31.700 -0.003 0.000 0.951 111 E N -0.531 119.666 120.200 -0.006 0.000 2.373 111 E HA 0.363 4.713 4.350 -0.000 0.000 0.263 111 E C 0.897 177.511 176.600 0.023 0.000 1.073 111 E CA 0.122 56.523 56.400 0.002 0.000 0.894 111 E CB 0.046 29.741 29.700 -0.010 0.000 1.008 111 E HN 0.773 nan 8.360 nan 0.000 0.420 112 G N 1.910 110.726 108.800 0.028 0.000 2.153 112 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 112 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 112 G C 0.024 174.971 174.900 0.079 0.000 0.994 112 G CA 0.064 45.188 45.100 0.040 0.000 0.698 112 G HN 0.484 nan 8.290 nan 0.000 0.521 113 Q N 0.813 120.687 119.800 0.123 0.000 2.364 113 Q HA 0.458 4.798 4.340 -0.000 0.000 0.267 113 Q C 1.307 177.428 176.000 0.202 0.000 0.999 113 Q CA 0.354 56.250 55.803 0.155 0.000 0.886 113 Q CB 0.789 29.646 28.738 0.199 0.000 1.243 113 Q HN 0.702 nan 8.270 nan 0.000 0.415 114 S N 1.353 117.127 115.700 0.123 0.000 2.598 114 S HA -0.026 4.444 4.470 -0.000 0.000 0.256 114 S C 0.977 175.554 174.600 -0.039 0.000 1.350 114 S CA -0.631 57.624 58.200 0.092 0.000 0.984 114 S CB 0.416 63.633 63.200 0.028 0.000 0.930 114 S HN 0.655 nan 8.310 nan 0.000 0.577 115 L N 0.809 121.901 121.223 -0.219 0.000 2.012 115 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 115 L C 2.813 179.488 176.870 -0.326 0.000 1.073 115 L CA 2.050 56.529 54.840 -0.602 0.000 0.748 115 L CB -0.944 40.874 42.059 -0.402 0.000 0.891 115 L HN 0.883 nan 8.230 nan 0.000 0.431 116 R N -0.501 119.897 120.500 -0.171 0.000 2.073 116 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 116 R C 2.203 178.451 176.300 -0.086 0.000 1.134 116 R CA 2.002 58.034 56.100 -0.113 0.000 0.952 116 R CB -0.269 29.993 30.300 -0.064 0.000 0.850 116 R HN 0.539 nan 8.270 nan 0.000 0.433 117 E N -1.119 119.056 120.200 -0.043 0.000 2.085 117 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 117 E C 1.919 178.502 176.600 -0.028 0.000 0.994 117 E CA 1.696 58.089 56.400 -0.011 0.000 0.801 117 E CB -0.242 29.477 29.700 0.033 0.000 0.743 117 E HN 0.490 nan 8.360 nan 0.000 0.453 118 H N 0.585 119.585 119.070 -0.116 0.000 2.319 118 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 118 H C 1.948 177.145 175.328 -0.217 0.000 1.092 118 H CA 1.938 57.927 56.048 -0.098 0.000 1.302 118 H CB -0.110 29.558 29.762 -0.157 0.000 1.373 118 H HN 0.078 nan 8.280 nan 0.000 0.497 119 I N 0.303 120.717 120.570 -0.260 0.000 2.179 119 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 119 I C 1.781 177.455 176.117 -0.738 0.000 1.088 119 I CA 1.548 62.557 61.300 -0.485 0.000 1.357 119 I CB -0.210 37.574 38.000 -0.360 0.000 1.051 119 I HN 0.355 nan 8.210 nan 0.000 0.409 120 D N 0.664 120.824 120.400 -0.400 0.000 2.178 120 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 120 D C 2.106 178.247 176.300 -0.265 0.000 0.974 120 D CA 1.388 55.240 54.000 -0.245 0.000 0.841 120 D CB -0.362 40.460 40.800 0.036 0.000 0.953 120 D HN 0.407 nan 8.370 nan 0.000 0.478 121 G N -0.141 108.497 108.800 -0.270 0.000 2.813 121 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.209 121 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.209 121 G C 1.515 176.188 174.900 -0.378 0.000 1.150 121 G CA -0.161 44.824 45.100 -0.190 0.000 0.785 121 G HN 0.238 nan 8.290 nan 0.000 0.535 122 L N -1.117 119.715 121.223 -0.652 0.000 2.509 122 L HA 0.165 4.505 4.340 -0.000 0.000 0.222 122 L C 2.318 178.892 176.870 -0.494 0.000 1.123 122 L CA -0.080 54.311 54.840 -0.748 0.000 0.856 122 L CB -0.118 41.475 42.059 -0.776 0.000 0.985 122 L HN 0.376 nan 8.230 nan 0.000 0.456 123 W N 0.953 122.071 121.300 -0.304 0.000 2.318 123 W HA -0.187 4.473 4.660 -0.000 0.000 0.313 123 W C -0.372 175.983 176.519 -0.272 0.000 1.221 123 W CA 0.429 57.595 57.345 -0.298 0.000 1.266 123 W CB -1.785 27.436 29.460 -0.399 0.000 1.150 123 W HN 0.122 nan 8.180 nan 0.000 0.496 124 P HA -0.168 nan 4.420 nan 0.000 0.217 124 P C 1.543 178.774 177.300 -0.115 0.000 1.150 124 P CA 1.637 64.691 63.100 -0.076 0.000 0.832 124 P CB -0.205 31.458 31.700 -0.062 0.000 0.787 125 V N -0.689 119.104 119.914 -0.202 0.000 2.490 125 V HA -0.181 3.938 4.120 -0.000 0.000 0.250 125 V C 2.063 178.066 176.094 -0.151 0.000 1.061 125 V CA 1.572 63.741 62.300 -0.219 0.000 1.064 125 V CB -1.157 30.397 31.823 -0.449 0.000 0.670 125 V HN 0.115 nan 8.190 nan 0.000 0.461 126 L N -0.641 120.504 121.223 -0.130 0.000 2.611 126 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 126 L C 0.619 177.444 176.870 -0.076 0.000 1.137 126 L CA 0.111 54.905 54.840 -0.076 0.000 0.901 126 L CB -0.264 41.774 42.059 -0.036 0.000 1.098 126 L HN 0.209 nan 8.230 nan 0.000 0.456 127 T N 1.349 115.839 114.554 -0.107 0.000 2.799 127 T HA 0.449 4.799 4.350 -0.000 0.000 0.286 127 T C 0.161 174.708 174.700 -0.255 0.000 0.973 127 T CA -0.369 61.630 62.100 -0.170 0.000 1.035 127 T CB 1.340 70.128 68.868 -0.134 0.000 0.932 127 T HN 0.138 nan 8.240 nan 0.000 0.469 128 R N 1.382 121.593 120.500 -0.481 0.000 2.778 128 R HA 0.689 5.029 4.340 -0.000 0.000 0.277 128 R C -0.685 175.255 176.300 -0.600 0.000 0.977 128 R CA -0.805 54.960 56.100 -0.558 0.000 0.950 128 R CB 1.989 31.875 30.300 -0.690 0.000 1.165 128 R HN 0.539 nan 8.270 nan 0.000 0.474 129 S N 0.624 116.132 115.700 -0.319 0.000 2.774 129 S HA 0.246 4.716 4.470 -0.000 0.000 0.297 129 S C -0.819 173.741 174.600 -0.068 0.000 1.143 129 S CA -0.509 57.592 58.200 -0.165 0.000 1.090 129 S CB 0.674 63.811 63.200 -0.105 0.000 1.019 129 S HN 0.655 nan 8.310 nan 0.000 0.482 130 T N 1.778 116.355 114.554 0.039 0.000 3.418 130 T HA 0.419 4.769 4.350 -0.000 0.000 0.315 130 T C 0.437 175.165 174.700 0.046 0.000 1.447 130 T CA -0.648 61.490 62.100 0.063 0.000 1.641 130 T CB 0.529 69.473 68.868 0.127 0.000 0.904 130 T HN 0.580 nan 8.240 nan 0.000 0.640 131 E N 1.783 121.985 120.200 0.003 0.000 2.285 131 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 131 E C 0.203 176.783 176.600 -0.034 0.000 0.997 131 E CA 0.326 56.709 56.400 -0.028 0.000 0.845 131 E CB 0.191 29.868 29.700 -0.038 0.000 0.782 131 E HN 0.581 nan 8.360 nan 0.000 0.491 132 N N 0.963 119.649 118.700 -0.024 0.000 2.310 132 N HA 0.166 4.906 4.740 -0.000 0.000 0.292 132 N C -0.818 174.678 175.510 -0.022 0.000 1.049 132 N CA -0.213 52.820 53.050 -0.029 0.000 0.849 132 N CB 2.162 40.630 38.487 -0.033 0.000 1.532 132 N HN -0.069 nan 8.380 nan 0.000 0.479 133 T N -2.464 112.073 114.554 -0.028 0.000 2.932 133 T HA 0.406 4.756 4.350 -0.000 0.000 0.289 133 T C 0.154 174.834 174.700 -0.034 0.000 1.039 133 T CA -0.611 61.476 62.100 -0.022 0.000 1.024 133 T CB 1.577 70.434 68.868 -0.017 0.000 1.090 133 T HN 0.175 nan 8.240 nan 0.000 0.496 134 E N 0.828 121.019 120.200 -0.015 0.000 2.437 134 E HA 0.109 4.459 4.350 -0.000 0.000 0.263 134 E C 0.351 176.922 176.600 -0.048 0.000 1.030 134 E CA -0.379 56.014 56.400 -0.012 0.000 0.934 134 E CB 0.386 30.113 29.700 0.044 0.000 0.943 134 E HN 0.664 nan 8.360 nan 0.000 0.444 135 K N 0.922 121.236 120.400 -0.144 0.000 2.489 135 K HA -0.115 4.205 4.320 -0.000 0.000 0.278 135 K C 0.110 176.662 176.600 -0.080 0.000 1.000 135 K CA 0.413 56.465 56.287 -0.392 0.000 1.012 135 K CB 0.118 32.070 32.500 -0.914 0.000 0.903 135 K HN 0.705 nan 8.250 nan 0.000 0.485 136 W N -0.275 121.003 121.300 -0.036 0.000 1.440 136 W HA -0.246 4.414 4.660 -0.000 0.000 0.242 136 W C 0.143 176.635 176.519 -0.044 0.000 0.991 136 W CA 0.585 57.906 57.345 -0.040 0.000 0.407 136 W CB -1.998 27.438 29.460 -0.040 0.000 1.999 136 W HN 0.647 nan 8.180 nan 0.000 1.219 137 D N 1.389 121.869 120.400 0.133 0.000 2.443 137 D HA 0.168 4.808 4.640 -0.000 0.000 0.239 137 D C 1.528 177.832 176.300 0.007 0.000 1.136 137 D CA 1.357 55.393 54.000 0.060 0.000 0.879 137 D CB 1.219 42.033 40.800 0.023 0.000 1.195 137 D HN 0.037 nan 8.370 nan 0.000 0.443 138 S N 3.378 119.064 115.700 -0.022 0.000 2.447 138 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 138 S C 1.120 175.617 174.600 -0.173 0.000 1.006 138 S CA -0.179 57.962 58.200 -0.098 0.000 0.957 138 S CB -0.106 63.057 63.200 -0.062 0.000 0.773 138 S HN 0.443 nan 8.310 nan 0.000 0.507 139 L N 2.565 123.724 121.223 -0.108 0.000 2.462 139 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 139 L C -0.528 176.289 176.870 -0.090 0.000 1.166 139 L CA -0.058 54.720 54.840 -0.104 0.000 0.880 139 L CB 0.210 42.251 42.059 -0.030 0.000 1.142 139 L HN 0.285 nan 8.230 nan 0.000 0.473 140 L N 7.725 128.880 121.223 -0.113 0.000 2.307 140 L HA 0.527 4.867 4.340 -0.000 0.000 0.282 140 L C -1.940 174.909 176.870 -0.035 0.000 1.051 140 L CA -1.970 52.831 54.840 -0.066 0.000 0.804 140 L CB 1.196 43.203 42.059 -0.086 0.000 1.197 140 L HN 0.553 nan 8.230 nan 0.000 0.431 141 P HA 0.264 nan 4.420 nan 0.000 0.272 141 P C -1.104 176.159 177.300 -0.061 0.000 1.230 141 P CA -0.198 62.891 63.100 -0.018 0.000 0.788 141 P CB 1.302 32.991 31.700 -0.019 0.000 0.949 142 L N 2.285 123.445 121.223 -0.105 0.000 2.445 142 L HA 0.329 4.669 4.340 -0.000 0.000 0.262 142 L C -1.531 175.208 176.870 -0.218 0.000 0.974 142 L CA -2.023 52.678 54.840 -0.230 0.000 0.822 142 L CB 3.083 44.965 42.059 -0.294 0.000 1.339 142 L HN 0.166 nan 8.230 nan 0.000 0.409 143 P HA -0.027 nan 4.420 nan 0.000 0.225 143 P C -0.180 177.053 177.300 -0.110 0.000 1.156 143 P CA 1.062 64.016 63.100 -0.243 0.000 0.787 143 P CB 0.584 32.097 31.700 -0.312 0.000 0.802 144 E N -0.541 119.614 120.200 -0.074 0.000 2.359 144 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 144 E C -2.701 173.939 176.600 0.066 0.000 0.920 144 E CA -2.917 53.475 56.400 -0.012 0.000 0.788 144 E CB 0.433 30.125 29.700 -0.014 0.000 1.279 144 E HN -0.068 nan 8.360 nan 0.000 0.438 145 P HA 0.034 nan 4.420 nan 0.000 0.268 145 P C -1.052 176.289 177.300 0.068 0.000 1.208 145 P CA 0.482 63.570 63.100 -0.020 0.000 0.777 145 P CB 0.022 31.680 31.700 -0.070 0.000 0.875 146 Y N -1.815 118.430 120.300 -0.090 0.000 2.544 146 Y HA 0.613 5.163 4.550 -0.000 0.000 0.342 146 Y C -1.235 174.629 175.900 -0.059 0.000 1.062 146 Y CA -1.684 56.359 58.100 -0.096 0.000 1.023 146 Y CB 0.552 38.934 38.460 -0.130 0.000 1.308 146 Y HN -0.029 nan 8.280 nan 0.000 0.457 147 V N 4.210 124.173 119.914 0.081 0.000 2.498 147 V HA 0.485 4.605 4.120 -0.000 0.000 0.279 147 V C 0.399 176.581 176.094 0.146 0.000 1.048 147 V CA -0.535 61.795 62.300 0.050 0.000 0.967 147 V CB 0.856 32.700 31.823 0.034 0.000 0.988 147 V HN 0.824 nan 8.190 nan 0.000 0.473 148 V N 3.484 123.456 119.914 0.096 0.000 2.966 148 V HA 0.543 4.663 4.120 -0.000 0.000 0.317 148 V C -1.925 174.150 176.094 -0.033 0.000 1.070 148 V CA -1.798 60.582 62.300 0.133 0.000 1.008 148 V CB 1.357 33.286 31.823 0.178 0.000 1.070 148 V HN 0.578 nan 8.190 nan 0.000 0.457 149 P HA 0.218 nan 4.420 nan 0.000 0.216 149 P C 0.653 177.573 177.300 -0.633 0.000 1.153 149 P CA 2.007 64.695 63.100 -0.686 0.000 0.848 149 P CB -0.175 30.912 31.700 -1.022 0.000 0.787 150 G N -3.787 104.907 108.800 -0.176 0.000 2.340 150 G HA2 0.387 4.347 3.960 -0.000 0.000 0.527 150 G HA3 0.387 4.347 3.960 -0.000 0.000 0.527 150 G C 0.145 175.159 174.900 0.190 0.000 1.381 150 G CA -0.220 44.893 45.100 0.022 0.000 1.001 150 G HN 0.434 nan 8.290 nan 0.000 0.626 151 G N 0.705 109.585 108.800 0.133 0.000 2.611 151 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.301 151 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.301 151 G C 1.527 176.397 174.900 -0.051 0.000 1.233 151 G CA 2.106 47.246 45.100 0.066 0.000 0.993 151 G HN 2.253 nan 8.290 nan 0.000 0.553 152 R N 0.178 120.520 120.500 -0.264 0.000 2.285 152 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 152 R C 0.583 176.673 176.300 -0.350 0.000 1.068 152 R CA 1.174 57.055 56.100 -0.364 0.000 1.004 152 R CB -0.251 29.726 30.300 -0.539 0.000 0.873 152 R HN 0.295 nan 8.270 nan 0.000 0.467 153 F N 2.451 122.457 119.950 0.093 0.000 2.515 153 F HA 0.345 4.872 4.527 -0.000 0.000 0.353 153 F C 0.560 176.475 175.800 0.191 0.000 1.213 153 F CA -0.821 57.279 58.000 0.167 0.000 1.194 153 F CB 0.807 39.806 39.000 -0.003 0.000 1.488 153 F HN -0.152 nan 8.300 nan 0.000 0.619 154 R N 2.148 122.833 120.500 0.310 0.000 2.702 154 R HA 0.178 4.518 4.340 -0.000 0.000 0.314 154 R C -0.153 176.297 176.300 0.249 0.000 1.152 154 R CA -0.137 56.087 56.100 0.207 0.000 1.097 154 R CB 0.003 30.373 30.300 0.117 0.000 1.343 154 R HN 0.467 nan 8.270 nan 0.000 0.575 155 E N -0.880 119.531 120.200 0.352 0.000 2.445 155 E HA 0.160 4.510 4.350 -0.000 0.000 0.279 155 E C -0.979 175.789 176.600 0.280 0.000 1.018 155 E CA -0.954 55.610 56.400 0.275 0.000 0.816 155 E CB 1.030 30.785 29.700 0.093 0.000 1.356 155 E HN -0.142 nan 8.360 nan 0.000 0.462 156 V N 1.248 121.222 119.914 0.101 0.000 2.715 156 V HA 0.190 4.310 4.120 -0.000 0.000 0.299 156 V C -1.134 174.929 176.094 -0.052 0.000 1.054 156 V CA 0.140 62.498 62.300 0.097 0.000 1.077 156 V CB -0.143 31.576 31.823 -0.173 0.000 0.972 156 V HN 0.546 nan 8.190 nan 0.000 0.484 157 Y N 5.942 126.351 120.300 0.181 0.000 2.393 157 Y HA 0.328 4.878 4.550 -0.000 0.000 0.341 157 Y C 0.424 176.534 175.900 0.351 0.000 0.988 157 Y CA -0.353 57.851 58.100 0.172 0.000 1.078 157 Y CB 1.166 39.617 38.460 -0.015 0.000 1.203 157 Y HN 0.698 nan 8.280 nan 0.000 0.453 158 Y N 3.845 124.306 120.300 0.268 0.000 2.036 158 Y HA -0.285 4.265 4.550 -0.000 0.000 0.273 158 Y C 2.048 178.136 175.900 0.315 0.000 1.135 158 Y CA 2.141 60.343 58.100 0.169 0.000 1.106 158 Y CB -0.714 37.823 38.460 0.128 0.000 0.976 158 Y HN 0.807 nan 8.280 nan 0.000 0.483 159 W N 1.257 122.650 121.300 0.155 0.000 2.418 159 W HA -0.062 4.598 4.660 -0.000 0.000 0.292 159 W C 1.438 178.146 176.519 0.314 0.000 1.213 159 W CA 1.164 58.563 57.345 0.091 0.000 1.283 159 W CB -1.517 28.056 29.460 0.187 0.000 1.119 159 W HN 0.147 nan 8.180 nan 0.000 0.542 160 D N 1.355 121.895 120.400 0.234 0.000 2.158 160 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 160 D C 2.327 178.789 176.300 0.270 0.000 0.995 160 D CA 2.775 56.843 54.000 0.113 0.000 0.846 160 D CB -0.518 40.085 40.800 -0.328 0.000 0.941 160 D HN 0.063 nan 8.370 nan 0.000 0.456 161 S N -0.642 115.238 115.700 0.299 0.000 2.382 161 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 161 S C 1.681 176.403 174.600 0.203 0.000 1.027 161 S CA 0.616 58.998 58.200 0.304 0.000 0.991 161 S CB -0.380 63.142 63.200 0.537 0.000 0.823 161 S HN 0.382 nan 8.310 nan 0.000 0.469 162 Y N 1.511 121.817 120.300 0.009 0.000 2.145 162 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 162 Y C 1.657 177.383 175.900 -0.290 0.000 1.145 162 Y CA 1.397 59.377 58.100 -0.201 0.000 1.148 162 Y CB -0.571 37.591 38.460 -0.497 0.000 0.981 162 Y HN 0.232 nan 8.280 nan 0.000 0.507 163 F N -0.520 119.385 119.950 -0.074 0.000 2.206 163 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 163 F C 2.443 178.168 175.800 -0.125 0.000 1.090 163 F CA 1.688 59.599 58.000 -0.147 0.000 1.323 163 F CB -1.114 37.892 39.000 0.010 0.000 1.028 163 F HN -0.088 nan 8.300 nan 0.000 0.492 164 T N 0.172 114.806 114.554 0.132 0.000 2.746 164 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 164 T C 1.985 176.587 174.700 -0.164 0.000 1.039 164 T CA 1.512 63.657 62.100 0.075 0.000 1.142 164 T CB -0.330 68.600 68.868 0.104 0.000 0.866 164 T HN 0.186 nan 8.240 nan 0.000 0.444 165 M N 0.425 119.900 119.600 -0.209 0.000 2.229 165 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 165 M C 2.080 178.133 176.300 -0.412 0.000 1.063 165 M CA 1.131 56.248 55.300 -0.306 0.000 1.114 165 M CB -0.564 31.937 32.600 -0.165 0.000 1.387 165 M HN 0.155 nan 8.290 nan 0.000 0.420 166 L N -0.413 120.536 121.223 -0.457 0.000 2.042 166 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 166 L C 2.609 179.274 176.870 -0.343 0.000 1.076 166 L CA 1.447 56.026 54.840 -0.435 0.000 0.749 166 L CB -1.225 40.526 42.059 -0.513 0.000 0.893 166 L HN 0.440 nan 8.230 nan 0.000 0.432 167 G N -0.384 108.267 108.800 -0.249 0.000 2.403 167 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 167 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 167 G C 1.633 176.391 174.900 -0.237 0.000 1.154 167 G CA 0.284 45.338 45.100 -0.077 0.000 0.784 167 G HN 0.192 nan 8.290 nan 0.000 0.538 168 L N 0.754 121.584 121.223 -0.656 0.000 1.994 168 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 168 L C 3.438 179.891 176.870 -0.695 0.000 1.071 168 L CA 1.193 55.523 54.840 -0.850 0.000 0.745 168 L CB -0.477 41.050 42.059 -0.887 0.000 0.892 168 L HN 0.294 nan 8.230 nan 0.000 0.431 169 A N -0.463 121.864 122.820 -0.822 0.000 1.865 169 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 169 A C 2.300 179.424 177.584 -0.768 0.000 1.191 169 A CA 1.923 53.181 52.037 -1.298 0.000 0.623 169 A CB -0.692 17.597 19.000 -1.185 0.000 0.826 169 A HN 0.436 nan 8.150 nan 0.000 0.444 170 E N 0.680 120.640 120.200 -0.401 0.000 2.147 170 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 170 E C 1.744 178.257 176.600 -0.145 0.000 1.005 170 E CA 1.773 58.061 56.400 -0.186 0.000 0.810 170 E CB -0.207 29.420 29.700 -0.122 0.000 0.736 170 E HN 0.663 nan 8.360 nan 0.000 0.460 171 S N -1.536 114.070 115.700 -0.157 0.000 2.614 171 S HA 0.349 4.819 4.470 -0.000 0.000 0.230 171 S C 1.205 175.603 174.600 -0.338 0.000 0.952 171 S CA 0.436 58.582 58.200 -0.091 0.000 0.949 171 S CB 0.461 63.776 63.200 0.192 0.000 0.786 171 S HN 0.386 nan 8.310 nan 0.000 0.478 172 G N 1.856 110.401 108.800 -0.424 0.000 2.143 172 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.249 172 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.249 172 G C -0.057 174.491 174.900 -0.587 0.000 0.981 172 G CA 0.066 44.914 45.100 -0.421 0.000 0.665 172 G HN 0.692 nan 8.290 nan 0.000 0.528 173 H N -0.812 117.971 119.070 -0.478 0.000 2.588 173 H HA 0.318 4.874 4.556 -0.000 0.000 0.223 173 H C 0.984 176.067 175.328 -0.408 0.000 1.804 173 H CA -0.644 55.175 56.048 -0.380 0.000 1.269 173 H CB -0.355 29.142 29.762 -0.441 0.000 1.670 173 H HN 0.616 nan 8.280 nan 0.000 0.539 174 W N 0.610 121.783 121.300 -0.212 0.000 2.467 174 W HA -0.085 4.575 4.660 -0.000 0.000 0.275 174 W C 1.538 177.972 176.519 -0.141 0.000 1.239 174 W CA 0.043 57.219 57.345 -0.282 0.000 1.266 174 W CB 0.323 29.375 29.460 -0.681 0.000 1.112 174 W HN 0.316 nan 8.180 nan 0.000 0.576 175 D N 0.332 120.804 120.400 0.121 0.000 2.123 175 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 175 D C 1.897 178.224 176.300 0.044 0.000 0.992 175 D CA 1.353 55.407 54.000 0.090 0.000 0.833 175 D CB -0.302 40.540 40.800 0.070 0.000 0.954 175 D HN -0.002 nan 8.370 nan 0.000 0.455 176 K N 0.603 120.994 120.400 -0.016 0.000 2.103 176 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 176 K C 1.925 178.484 176.600 -0.068 0.000 1.052 176 K CA 0.476 56.718 56.287 -0.077 0.000 0.945 176 K CB -0.409 31.979 32.500 -0.187 0.000 0.722 176 K HN -0.048 nan 8.250 nan 0.000 0.443 177 V N 0.867 120.733 119.914 -0.080 0.000 2.295 177 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 177 V C 2.319 178.469 176.094 0.094 0.000 1.049 177 V CA 2.086 64.374 62.300 -0.021 0.000 1.024 177 V CB -0.950 30.855 31.823 -0.030 0.000 0.648 177 V HN 0.446 nan 8.190 nan 0.000 0.447 178 A N -0.300 122.606 122.820 0.144 0.000 1.902 178 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 178 A C 1.994 179.651 177.584 0.123 0.000 1.181 178 A CA 1.938 54.076 52.037 0.168 0.000 0.623 178 A CB -0.667 18.447 19.000 0.191 0.000 0.818 178 A HN 0.538 nan 8.150 nan 0.000 0.443 179 D N -0.282 120.164 120.400 0.076 0.000 2.106 179 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 179 D C 1.995 178.303 176.300 0.014 0.000 0.997 179 D CA 1.720 55.745 54.000 0.042 0.000 0.834 179 D CB -0.358 40.452 40.800 0.015 0.000 0.956 179 D HN 0.502 nan 8.370 nan 0.000 0.448 180 M N -0.070 119.539 119.600 0.015 0.000 2.132 180 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 180 M C 2.338 178.671 176.300 0.055 0.000 1.065 180 M CA 0.739 56.021 55.300 -0.030 0.000 1.122 180 M CB -0.024 32.611 32.600 0.057 0.000 1.365 180 M HN -0.109 nan 8.290 nan 0.000 0.411 181 V N 0.392 120.401 119.914 0.160 0.000 2.332 181 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 181 V C 2.610 178.766 176.094 0.104 0.000 1.055 181 V CA 2.014 64.422 62.300 0.180 0.000 1.038 181 V CB -1.369 30.432 31.823 -0.037 0.000 0.651 181 V HN 0.531 nan 8.190 nan 0.000 0.450 182 A N 0.314 123.199 122.820 0.108 0.000 1.902 182 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 182 A C 2.109 179.735 177.584 0.071 0.000 1.181 182 A CA 2.025 54.165 52.037 0.173 0.000 0.623 182 A CB -0.668 18.434 19.000 0.171 0.000 0.818 182 A HN 0.578 nan 8.150 nan 0.000 0.443 183 N N -0.542 118.109 118.700 -0.081 0.000 2.084 183 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 183 N C 1.385 176.764 175.510 -0.219 0.000 1.030 183 N CA 1.526 54.437 53.050 -0.231 0.000 0.849 183 N CB -0.617 37.594 38.487 -0.459 0.000 1.012 183 N HN 0.460 nan 8.380 nan 0.000 0.423 184 F N 1.401 121.334 119.950 -0.028 0.000 2.134 184 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 184 F C 2.435 178.025 175.800 -0.349 0.000 1.097 184 F CA 0.773 58.663 58.000 -0.184 0.000 1.264 184 F CB -1.082 37.864 39.000 -0.089 0.000 1.001 184 F HN 0.008 nan 8.300 nan 0.000 0.479 185 A N -0.603 122.186 122.820 -0.050 0.000 1.908 185 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 185 A C 2.046 179.621 177.584 -0.015 0.000 1.181 185 A CA 2.165 54.174 52.037 -0.047 0.000 0.627 185 A CB -1.396 17.806 19.000 0.336 0.000 0.818 185 A HN 0.566 nan 8.150 nan 0.000 0.445 186 H N -0.262 118.770 119.070 -0.064 0.000 2.387 186 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 186 H C 1.905 177.109 175.328 -0.207 0.000 1.090 186 H CA 2.011 57.991 56.048 -0.113 0.000 1.332 186 H CB -0.089 29.608 29.762 -0.108 0.000 1.386 186 H HN 0.614 nan 8.280 nan 0.000 0.516 187 E N 0.035 120.131 120.200 -0.173 0.000 2.106 187 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 187 E C 2.312 178.737 176.600 -0.292 0.000 0.984 187 E CA 1.147 57.422 56.400 -0.208 0.000 0.806 187 E CB 0.023 29.724 29.700 0.002 0.000 0.750 187 E HN 0.563 nan 8.360 nan 0.000 0.458 188 I N 1.355 121.756 120.570 -0.283 0.000 2.208 188 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 188 I C 2.245 178.222 176.117 -0.233 0.000 1.097 188 I CA 1.338 62.478 61.300 -0.265 0.000 1.363 188 I CB -0.154 37.682 38.000 -0.273 0.000 1.051 188 I HN 0.060 nan 8.210 nan 0.000 0.413 189 D N 0.131 120.375 120.400 -0.260 0.000 2.144 189 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 189 D C 2.166 178.252 176.300 -0.356 0.000 0.978 189 D CA 1.918 55.768 54.000 -0.250 0.000 0.833 189 D CB 0.120 40.789 40.800 -0.219 0.000 0.961 189 D HN 0.385 nan 8.370 nan 0.000 0.470 190 T N -3.014 111.181 114.554 -0.599 0.000 3.031 190 T HA -0.030 4.320 4.350 -0.000 0.000 0.254 190 T C 1.406 175.699 174.700 -0.677 0.000 1.060 190 T CA 0.504 62.160 62.100 -0.741 0.000 1.135 190 T CB -0.358 67.821 68.868 -1.149 0.000 0.896 190 T HN 0.130 nan 8.240 nan 0.000 0.472 191 Y N 0.948 121.084 120.300 -0.274 0.000 2.444 191 Y HA 0.558 5.108 4.550 -0.000 0.000 0.252 191 Y C 2.175 177.956 175.900 -0.199 0.000 1.091 191 Y CA -0.579 57.362 58.100 -0.264 0.000 1.276 191 Y CB 0.224 38.431 38.460 -0.421 0.000 1.170 191 Y HN 0.387 nan 8.280 nan 0.000 0.517 192 G N -0.018 108.725 108.800 -0.095 0.000 2.213 192 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 192 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 192 G C 0.080 174.943 174.900 -0.063 0.000 0.991 192 G CA 0.213 45.304 45.100 -0.014 0.000 0.629 192 G HN 0.603 nan 8.290 nan 0.000 0.517 193 H N -1.472 117.405 119.070 -0.323 0.000 2.932 193 H HA 0.549 5.105 4.556 -0.000 0.000 0.307 193 H C -1.169 173.905 175.328 -0.424 0.000 1.391 193 H CA -1.106 54.575 56.048 -0.611 0.000 1.130 193 H CB 0.541 29.354 29.762 -1.582 0.000 1.836 193 H HN 0.199 nan 8.280 nan 0.000 0.522 194 I N 3.326 123.629 120.570 -0.446 0.000 2.312 194 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 194 I C -2.189 173.776 176.117 -0.253 0.000 1.031 194 I CA -1.819 59.209 61.300 -0.452 0.000 1.293 194 I CB 1.494 38.959 38.000 -0.893 0.000 1.403 194 I HN 0.232 nan 8.210 nan 0.000 0.484 195 P HA 0.028 nan 4.420 nan 0.000 0.274 195 P C 0.323 177.612 177.300 -0.018 0.000 1.231 195 P CA -0.239 62.805 63.100 -0.092 0.000 0.790 195 P CB 0.780 32.340 31.700 -0.232 0.000 0.951 196 N N 0.982 119.674 118.700 -0.013 0.000 2.111 196 N HA -0.165 4.575 4.740 -0.000 0.000 0.197 196 N C 0.768 176.078 175.510 -0.334 0.000 1.011 196 N CA 2.207 55.157 53.050 -0.166 0.000 0.880 196 N CB -0.425 37.800 38.487 -0.436 0.000 1.031 196 N HN 0.697 nan 8.380 nan 0.000 0.444 197 G N -1.438 107.169 108.800 -0.321 0.000 2.606 197 G HA2 0.177 4.137 3.960 -0.000 0.000 0.300 197 G HA3 0.177 4.137 3.960 -0.000 0.000 0.300 197 G C -1.285 173.567 174.900 -0.080 0.000 1.360 197 G CA -0.359 44.587 45.100 -0.258 0.000 0.783 197 G HN 0.356 nan 8.290 nan 0.000 0.484 198 N N 1.049 119.644 118.700 -0.175 0.000 3.254 198 N HA 0.149 4.889 4.740 -0.000 0.000 0.308 198 N C -0.249 175.105 175.510 -0.261 0.000 1.281 198 N CA -0.031 52.889 53.050 -0.216 0.000 1.212 198 N CB 0.280 38.609 38.487 -0.263 0.000 1.478 198 N HN 0.266 nan 8.380 nan 0.000 0.548 199 R N -0.113 120.171 120.500 -0.360 0.000 2.750 199 R HA 0.227 4.567 4.340 -0.000 0.000 0.281 199 R C 1.076 176.995 176.300 -0.635 0.000 0.972 199 R CA -0.488 55.196 56.100 -0.694 0.000 0.912 199 R CB 1.615 30.985 30.300 -1.551 0.000 1.187 199 R HN 0.400 nan 8.270 nan 0.000 0.464 200 S N 1.042 116.421 115.700 -0.535 0.000 2.383 200 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 200 S C 1.661 176.105 174.600 -0.260 0.000 1.030 200 S CA 1.513 59.517 58.200 -0.327 0.000 1.002 200 S CB -0.578 62.506 63.200 -0.193 0.000 0.829 200 S HN 0.745 nan 8.310 nan 0.000 0.467 201 Y N -1.029 119.130 120.300 -0.235 0.000 2.578 201 Y HA 0.384 4.933 4.550 -0.000 0.000 0.297 201 Y C 1.122 176.985 175.900 -0.062 0.000 1.176 201 Y CA -0.568 57.419 58.100 -0.189 0.000 1.315 201 Y CB -0.764 37.555 38.460 -0.236 0.000 1.031 201 Y HN 0.169 nan 8.280 nan 0.000 0.524 202 Y N -0.198 120.022 120.300 -0.133 0.000 2.467 202 Y HA 0.298 4.848 4.550 -0.000 0.000 0.250 202 Y C 1.631 177.481 175.900 -0.084 0.000 1.155 202 Y CA -1.089 56.970 58.100 -0.068 0.000 1.249 202 Y CB -0.186 38.177 38.460 -0.162 0.000 1.146 202 Y HN 0.237 nan 8.280 nan 0.000 0.524 203 L N -0.217 121.008 121.223 0.004 0.000 2.201 203 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 203 L C 2.229 179.170 176.870 0.120 0.000 1.105 203 L CA 1.613 56.421 54.840 -0.054 0.000 0.775 203 L CB -0.383 41.557 42.059 -0.198 0.000 0.913 203 L HN 0.204 nan 8.230 nan 0.000 0.440 204 S N -0.003 115.753 115.700 0.093 0.000 2.603 204 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 204 S C 0.743 175.373 174.600 0.051 0.000 0.972 204 S CA -0.282 57.960 58.200 0.070 0.000 0.935 204 S CB -0.290 62.934 63.200 0.041 0.000 0.769 204 S HN 0.535 nan 8.310 nan 0.000 0.536 205 R N -1.493 119.065 120.500 0.096 0.000 2.795 205 R HA 0.760 5.100 4.340 -0.000 0.000 0.268 205 R C -0.348 176.023 176.300 0.118 0.000 1.041 205 R CA -0.725 55.415 56.100 0.066 0.000 0.927 205 R CB 0.879 31.211 30.300 0.054 0.000 1.235 205 R HN -0.005 nan 8.270 nan 0.000 0.463 206 S N -1.149 114.631 115.700 0.133 0.000 3.617 206 S HA 0.487 4.957 4.470 -0.000 0.000 0.220 206 S C -0.753 174.040 174.600 0.322 0.000 1.040 206 S CA -0.471 57.885 58.200 0.260 0.000 1.454 206 S CB 1.055 64.413 63.200 0.264 0.000 1.045 206 S HN 0.614 nan 8.310 nan 0.000 0.658 207 Q N -0.395 119.732 119.800 0.545 0.000 2.782 207 Q HA 0.367 4.707 4.340 -0.000 0.000 0.308 207 Q C -2.958 173.221 176.000 0.299 0.000 0.883 207 Q CA -1.880 54.084 55.803 0.269 0.000 0.755 207 Q CB 1.784 30.627 28.738 0.174 0.000 1.454 207 Q HN 0.296 nan 8.270 nan 0.000 0.452 208 P HA 0.022 nan 4.420 nan 0.000 0.260 208 P C -2.512 174.788 177.300 0.001 0.000 1.185 208 P CA -0.436 62.697 63.100 0.054 0.000 0.763 208 P CB -0.031 31.634 31.700 -0.058 0.000 0.776 209 P HA 0.154 nan 4.420 nan 0.000 0.279 209 P C -0.542 176.630 177.300 -0.214 0.000 1.318 209 P CA 0.145 63.186 63.100 -0.097 0.000 0.819 209 P CB 0.107 31.693 31.700 -0.190 0.000 0.927 210 F N 1.336 121.146 119.950 -0.234 0.000 2.682 210 F HA 0.188 4.715 4.527 -0.000 0.000 0.308 210 F C 1.851 177.712 175.800 0.102 0.000 1.093 210 F CA -0.307 57.626 58.000 -0.113 0.000 1.244 210 F CB -0.038 38.849 39.000 -0.188 0.000 1.052 210 F HN 0.130 nan 8.300 nan 0.000 0.573 211 F N 1.576 121.746 119.950 0.367 0.000 2.095 211 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 211 F C 2.293 178.174 175.800 0.135 0.000 1.104 211 F CA 1.710 59.865 58.000 0.260 0.000 1.232 211 F CB -0.518 38.612 39.000 0.216 0.000 0.987 211 F HN -0.047 nan 8.300 nan 0.000 0.475 212 A N 0.350 123.155 122.820 -0.025 0.000 1.940 212 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 212 A C 2.069 179.550 177.584 -0.171 0.000 1.176 212 A CA 1.937 53.868 52.037 -0.177 0.000 0.631 212 A CB -1.186 17.759 19.000 -0.092 0.000 0.814 212 A HN 0.433 nan 8.150 nan 0.000 0.446 213 L N -0.862 120.283 121.223 -0.130 0.000 2.083 213 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 213 L C 2.723 179.663 176.870 0.117 0.000 1.083 213 L CA 1.818 56.599 54.840 -0.097 0.000 0.752 213 L CB -0.614 41.221 42.059 -0.374 0.000 0.899 213 L HN 0.399 nan 8.230 nan 0.000 0.433 214 M N -1.850 117.822 119.600 0.120 0.000 2.175 214 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 214 M C 2.222 178.527 176.300 0.010 0.000 1.063 214 M CA 1.110 56.527 55.300 0.196 0.000 1.119 214 M CB -0.464 32.250 32.600 0.190 0.000 1.377 214 M HN 0.055 nan 8.290 nan 0.000 0.415 215 V N 0.378 120.157 119.914 -0.225 0.000 2.343 215 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 215 V C 2.387 178.469 176.094 -0.019 0.000 1.051 215 V CA 1.652 63.836 62.300 -0.194 0.000 1.036 215 V CB -0.735 30.893 31.823 -0.326 0.000 0.654 215 V HN 0.415 nan 8.190 nan 0.000 0.451 216 E N -0.091 120.106 120.200 -0.005 0.000 2.110 216 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 216 E C 2.209 178.880 176.600 0.118 0.000 0.988 216 E CA 0.972 57.398 56.400 0.043 0.000 0.804 216 E CB -0.348 29.369 29.700 0.027 0.000 0.745 216 E HN 0.505 nan 8.360 nan 0.000 0.458 217 L N 0.514 121.848 121.223 0.185 0.000 2.012 217 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 217 L C 2.501 179.560 176.870 0.316 0.000 1.073 217 L CA 1.036 56.029 54.840 0.255 0.000 0.748 217 L CB -0.236 41.968 42.059 0.242 0.000 0.891 217 L HN 0.173 nan 8.230 nan 0.000 0.431 218 L N 0.226 121.603 121.223 0.256 0.000 2.083 218 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 218 L C 2.579 179.519 176.870 0.116 0.000 1.083 218 L CA 1.980 56.974 54.840 0.257 0.000 0.752 218 L CB -0.798 41.383 42.059 0.203 0.000 0.899 218 L HN 0.239 nan 8.230 nan 0.000 0.433 219 A N -1.393 121.478 122.820 0.085 0.000 2.019 219 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 219 A C 2.174 179.748 177.584 -0.017 0.000 1.164 219 A CA 1.606 53.657 52.037 0.023 0.000 0.644 219 A CB -0.506 18.508 19.000 0.024 0.000 0.805 219 A HN 0.649 nan 8.150 nan 0.000 0.449 220 Q N -1.980 117.835 119.800 0.025 0.000 2.226 220 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 220 Q C 1.913 177.819 176.000 -0.157 0.000 0.975 220 Q CA 1.747 57.556 55.803 0.009 0.000 0.866 220 Q CB -0.156 28.679 28.738 0.161 0.000 0.915 220 Q HN 0.956 nan 8.270 nan 0.000 0.440 221 H N -0.179 118.587 119.070 -0.506 0.000 2.439 221 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 221 H C 1.120 176.174 175.328 -0.458 0.000 1.033 221 H CA 0.933 56.474 56.048 -0.845 0.000 1.348 221 H CB 0.592 29.215 29.762 -1.898 0.000 1.449 221 H HN 0.105 nan 8.280 nan 0.000 0.544 222 E N -0.090 119.917 120.200 -0.320 0.000 2.452 222 E HA 0.230 4.580 4.350 -0.000 0.000 0.197 222 E C 0.734 177.234 176.600 -0.167 0.000 1.022 222 E CA 0.202 56.453 56.400 -0.247 0.000 0.890 222 E CB 0.853 30.504 29.700 -0.082 0.000 0.918 222 E HN 0.575 nan 8.360 nan 0.000 0.496 223 G N 1.958 110.678 108.800 -0.134 0.000 2.693 223 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 223 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 223 G C -0.009 174.861 174.900 -0.050 0.000 1.354 223 G CA -0.134 44.913 45.100 -0.087 0.000 0.873 223 G HN 0.122 nan 8.290 nan 0.000 0.562 224 D N 0.233 120.609 120.400 -0.040 0.000 2.271 224 D HA 0.037 4.677 4.640 -0.000 0.000 0.207 224 D C 2.686 178.974 176.300 -0.020 0.000 0.983 224 D CA 2.167 56.152 54.000 -0.026 0.000 0.878 224 D CB -0.578 40.206 40.800 -0.027 0.000 0.920 224 D HN 0.969 nan 8.370 nan 0.000 0.479 225 A N 0.882 123.684 122.820 -0.030 0.000 1.917 225 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 225 A C 2.342 179.919 177.584 -0.011 0.000 1.182 225 A CA 2.360 54.379 52.037 -0.030 0.000 0.633 225 A CB -0.785 18.190 19.000 -0.042 0.000 0.819 225 A HN 0.270 nan 8.150 nan 0.000 0.448 226 A N -0.351 122.483 122.820 0.024 0.000 1.902 226 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 226 A C 2.172 179.829 177.584 0.121 0.000 1.181 226 A CA 1.536 53.636 52.037 0.106 0.000 0.623 226 A CB -0.600 18.473 19.000 0.121 0.000 0.818 226 A HN 0.501 nan 8.150 nan 0.000 0.443 227 L N -0.865 120.391 121.223 0.055 0.000 2.046 227 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 227 L C 2.589 179.479 176.870 0.034 0.000 1.077 227 L CA 1.748 56.611 54.840 0.039 0.000 0.747 227 L CB -0.459 41.601 42.059 0.002 0.000 0.896 227 L HN 0.379 nan 8.230 nan 0.000 0.432 228 K N -0.413 119.988 120.400 0.003 0.000 2.103 228 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 228 K C 2.132 178.698 176.600 -0.057 0.000 1.052 228 K CA 0.920 57.196 56.287 -0.018 0.000 0.945 228 K CB -0.080 32.403 32.500 -0.027 0.000 0.722 228 K HN 0.338 nan 8.250 nan 0.000 0.443 229 Q N -0.506 119.222 119.800 -0.121 0.000 2.170 229 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 229 Q C 0.527 176.240 176.000 -0.478 0.000 0.976 229 Q CA 1.438 57.033 55.803 -0.346 0.000 0.858 229 Q CB 0.182 28.607 28.738 -0.522 0.000 0.907 229 Q HN 0.379 nan 8.270 nan 0.000 0.433 230 Y N -1.401 118.943 120.300 0.074 0.000 2.660 230 Y HA 0.060 4.610 4.550 -0.000 0.000 0.254 230 Y C 1.028 177.005 175.900 0.129 0.000 1.176 230 Y CA -0.424 57.756 58.100 0.134 0.000 1.195 230 Y CB 0.369 38.925 38.460 0.160 0.000 1.190 230 Y HN 0.066 nan 8.280 nan 0.000 0.535 231 L N 2.072 123.392 121.223 0.161 0.000 2.012 231 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 231 L C -0.966 175.989 176.870 0.140 0.000 1.073 231 L CA 2.143 57.051 54.840 0.113 0.000 0.748 231 L CB -1.296 40.797 42.059 0.056 0.000 0.891 231 L HN -0.043 nan 8.230 nan 0.000 0.431 232 P HA -0.123 nan 4.420 nan 0.000 0.219 232 P C 1.364 178.765 177.300 0.168 0.000 1.150 232 P CA 1.239 64.418 63.100 0.131 0.000 0.814 232 P CB 0.045 31.800 31.700 0.093 0.000 0.787 233 Q N -1.307 118.633 119.800 0.234 0.000 2.083 233 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 233 Q C 2.233 178.418 176.000 0.308 0.000 0.969 233 Q CA 1.435 57.384 55.803 0.244 0.000 0.838 233 Q CB -0.846 28.099 28.738 0.344 0.000 0.900 233 Q HN 0.243 nan 8.270 nan 0.000 0.436 234 M N -0.044 119.807 119.600 0.417 0.000 2.159 234 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 234 M C 2.018 178.469 176.300 0.251 0.000 1.063 234 M CA 1.548 57.071 55.300 0.370 0.000 1.110 234 M CB -0.218 32.510 32.600 0.212 0.000 1.374 234 M HN 0.256 nan 8.290 nan 0.000 0.411 235 Q N -0.158 119.760 119.800 0.196 0.000 2.167 235 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 235 Q C 2.003 178.169 176.000 0.276 0.000 0.970 235 Q CA 1.175 57.113 55.803 0.224 0.000 0.855 235 Q CB -0.117 28.745 28.738 0.206 0.000 0.911 235 Q HN 0.258 nan 8.270 nan 0.000 0.438 236 K N 1.314 121.843 120.400 0.215 0.000 2.103 236 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 236 K C 1.778 178.510 176.600 0.220 0.000 1.052 236 K CA 1.151 57.544 56.287 0.177 0.000 0.945 236 K CB 0.037 32.599 32.500 0.104 0.000 0.722 236 K HN 0.126 nan 8.250 nan 0.000 0.443 237 E N -0.909 119.442 120.200 0.252 0.000 2.058 237 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 237 E C 1.758 178.693 176.600 0.558 0.000 0.997 237 E CA 1.300 57.915 56.400 0.358 0.000 0.801 237 E CB -0.265 29.666 29.700 0.385 0.000 0.746 237 E HN 0.405 nan 8.360 nan 0.000 0.450 238 Y N 0.852 121.364 120.300 0.354 0.000 2.165 238 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 238 Y C 2.046 178.124 175.900 0.298 0.000 1.155 238 Y CA 1.648 59.947 58.100 0.333 0.000 1.164 238 Y CB -0.694 37.888 38.460 0.204 0.000 0.978 238 Y HN 0.102 nan 8.280 nan 0.000 0.513 239 A N -0.687 122.263 122.820 0.218 0.000 1.978 239 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 239 A C 2.159 179.769 177.584 0.042 0.000 1.170 239 A CA 1.701 53.775 52.037 0.063 0.000 0.636 239 A CB -1.543 17.527 19.000 0.117 0.000 0.810 239 A HN 0.745 nan 8.150 nan 0.000 0.448 240 Y N -1.248 119.047 120.300 -0.008 0.000 2.163 240 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 240 Y C 2.054 177.829 175.900 -0.207 0.000 1.136 240 Y CA 1.761 59.784 58.100 -0.128 0.000 1.147 240 Y CB -0.594 37.763 38.460 -0.171 0.000 0.987 240 Y HN 0.401 nan 8.280 nan 0.000 0.509 241 W N -0.145 121.068 121.300 -0.145 0.000 2.358 241 W HA -0.213 4.447 4.660 -0.000 0.000 0.303 241 W C 1.934 178.247 176.519 -0.343 0.000 1.208 241 W CA 1.096 58.274 57.345 -0.279 0.000 1.274 241 W CB -0.231 29.200 29.460 -0.048 0.000 1.138 241 W HN 0.064 nan 8.180 nan 0.000 0.515 242 M N 0.100 119.606 119.600 -0.157 0.000 2.561 242 M HA 0.072 4.552 4.480 -0.000 0.000 0.238 242 M C -0.269 175.908 176.300 -0.205 0.000 1.131 242 M CA 0.285 55.443 55.300 -0.237 0.000 1.046 242 M CB -1.790 30.563 32.600 -0.413 0.000 1.532 242 M HN -0.151 nan 8.290 nan 0.000 0.497 243 D N 1.177 121.445 120.400 -0.219 0.000 2.581 243 D HA 0.225 4.865 4.640 -0.000 0.000 0.238 243 D C 1.405 177.598 176.300 -0.178 0.000 1.145 243 D CA 2.092 55.983 54.000 -0.182 0.000 0.866 243 D CB 0.351 41.029 40.800 -0.204 0.000 1.151 243 D HN 0.577 nan 8.370 nan 0.000 0.500 244 G N 2.194 110.915 108.800 -0.132 0.000 2.213 244 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.236 244 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.236 244 G C 1.161 175.993 174.900 -0.113 0.000 0.991 244 G CA 0.227 45.253 45.100 -0.124 0.000 0.629 244 G HN 0.748 nan 8.290 nan 0.000 0.517 245 V N 2.061 121.905 119.914 -0.117 0.000 2.392 245 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 245 V C 2.693 178.742 176.094 -0.075 0.000 1.059 245 V CA 3.016 65.255 62.300 -0.101 0.000 1.051 245 V CB -0.117 31.644 31.823 -0.102 0.000 0.658 245 V HN 0.705 nan 8.190 nan 0.000 0.455 246 E N -0.558 119.604 120.200 -0.063 0.000 2.427 246 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 246 E C 0.956 177.529 176.600 -0.044 0.000 1.028 246 E CA 0.776 57.148 56.400 -0.046 0.000 0.864 246 E CB -0.476 29.204 29.700 -0.035 0.000 0.813 246 E HN 0.677 nan 8.360 nan 0.000 0.514 247 N N 0.687 119.355 118.700 -0.053 0.000 2.187 247 N HA 0.095 4.834 4.740 -0.000 0.000 0.212 247 N C -0.226 175.252 175.510 -0.054 0.000 1.152 247 N CA -0.245 52.776 53.050 -0.047 0.000 0.872 247 N CB 0.774 39.234 38.487 -0.044 0.000 1.025 247 N HN 0.119 nan 8.380 nan 0.000 0.514 248 L N 2.602 123.787 121.223 -0.064 0.000 2.313 248 L HA 0.183 4.523 4.340 -0.000 0.000 0.282 248 L C 0.138 176.973 176.870 -0.057 0.000 1.092 248 L CA -0.058 54.739 54.840 -0.071 0.000 0.831 248 L CB 0.578 42.583 42.059 -0.090 0.000 1.159 248 L HN -0.067 nan 8.230 nan 0.000 0.442 249 Q N 3.617 123.386 119.800 -0.051 0.000 2.354 249 Q HA 0.410 4.750 4.340 -0.000 0.000 0.244 249 Q C -0.074 175.900 176.000 -0.043 0.000 0.969 249 Q CA -0.092 55.687 55.803 -0.041 0.000 0.885 249 Q CB 1.158 29.876 28.738 -0.033 0.000 1.241 249 Q HN 0.837 nan 8.270 nan 0.000 0.461 250 A N 0.523 123.320 122.820 -0.038 0.000 2.531 250 A HA 0.402 4.722 4.320 -0.000 0.000 0.236 250 A C 1.175 178.739 177.584 -0.034 0.000 1.062 250 A CA 0.854 52.866 52.037 -0.041 0.000 0.760 250 A CB -0.418 18.561 19.000 -0.036 0.000 0.995 250 A HN 1.002 nan 8.150 nan 0.000 0.501 251 G N 0.881 109.662 108.800 -0.033 0.000 2.176 251 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 251 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 251 G C 0.147 175.047 174.900 0.000 0.000 0.979 251 G CA 0.713 45.808 45.100 -0.008 0.000 0.641 251 G HN 0.961 nan 8.290 nan 0.000 0.530 252 Q N -0.877 118.907 119.800 -0.026 0.000 2.445 252 Q HA 0.710 5.050 4.340 -0.000 0.000 0.281 252 Q C -0.584 175.377 176.000 -0.065 0.000 1.101 252 Q CA -0.829 54.951 55.803 -0.038 0.000 0.833 252 Q CB 1.445 30.155 28.738 -0.047 0.000 1.416 252 Q HN 0.344 nan 8.270 nan 0.000 0.451 253 Q N 0.431 120.177 119.800 -0.089 0.000 2.451 253 Q HA 0.512 4.852 4.340 -0.000 0.000 0.281 253 Q C -1.712 174.157 176.000 -0.218 0.000 1.099 253 Q CA -0.868 54.848 55.803 -0.144 0.000 0.806 253 Q CB 2.368 31.027 28.738 -0.132 0.000 1.419 253 Q HN 0.524 nan 8.270 nan 0.000 0.427 254 E N -0.390 119.624 120.200 -0.309 0.000 2.347 254 E HA 0.482 4.832 4.350 -0.000 0.000 0.285 254 E C -0.798 175.435 176.600 -0.613 0.000 0.925 254 E CA -0.980 55.166 56.400 -0.423 0.000 0.779 254 E CB 1.407 30.941 29.700 -0.277 0.000 1.233 254 E HN 0.478 nan 8.360 nan 0.000 0.414 255 K N 1.296 121.059 120.400 -1.062 0.000 1.673 255 K HA -0.359 3.961 4.320 -0.000 0.000 0.127 255 K C 0.578 176.613 176.600 -0.943 0.000 1.035 255 K CA 2.134 57.573 56.287 -1.414 0.000 0.314 255 K CB -0.821 31.258 32.500 -0.701 0.000 0.670 255 K HN 0.701 nan 8.250 nan 0.000 0.842 256 R N 0.903 121.105 120.500 -0.497 0.000 2.388 256 R HA 0.213 4.553 4.340 -0.000 0.000 0.247 256 R C -0.345 175.861 176.300 -0.158 0.000 0.931 256 R CA -0.119 55.853 56.100 -0.214 0.000 1.082 256 R CB 0.539 30.734 30.300 -0.175 0.000 1.135 256 R HN 0.068 nan 8.270 nan 0.000 0.525 257 V N 1.180 120.957 119.914 -0.229 0.000 2.628 257 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 257 V C -0.119 175.879 176.094 -0.161 0.000 1.045 257 V CA -1.092 61.108 62.300 -0.167 0.000 0.905 257 V CB 1.955 33.676 31.823 -0.169 0.000 0.997 257 V HN -0.039 nan 8.190 nan 0.000 0.436 258 V N 1.644 121.486 119.914 -0.120 0.000 2.680 258 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 258 V C -0.715 175.314 176.094 -0.108 0.000 1.052 258 V CA -0.804 61.432 62.300 -0.106 0.000 0.908 258 V CB 1.815 33.592 31.823 -0.076 0.000 1.001 258 V HN 0.910 nan 8.190 nan 0.000 0.431 259 K N 4.807 125.146 120.400 -0.101 0.000 2.483 259 K HA 0.596 4.916 4.320 -0.000 0.000 0.256 259 K C -0.932 175.602 176.600 -0.110 0.000 0.961 259 K CA -0.738 55.486 56.287 -0.104 0.000 0.873 259 K CB 1.514 33.964 32.500 -0.083 0.000 1.107 259 K HN 0.906 nan 8.250 nan 0.000 0.432 260 L N 2.951 124.070 121.223 -0.174 0.000 2.476 260 L HA 0.075 4.415 4.340 -0.000 0.000 0.255 260 L C 1.827 178.623 176.870 -0.123 0.000 1.218 260 L CA -0.587 54.130 54.840 -0.205 0.000 0.819 260 L CB 0.531 42.289 42.059 -0.502 0.000 1.119 260 L HN 0.689 nan 8.230 nan 0.000 0.485 261 Q N 1.135 120.888 119.800 -0.079 0.000 2.112 261 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 261 Q C 1.252 177.235 176.000 -0.029 0.000 0.987 261 Q CA 1.949 57.728 55.803 -0.039 0.000 0.858 261 Q CB -0.399 28.327 28.738 -0.020 0.000 0.905 261 Q HN 0.780 nan 8.270 nan 0.000 0.420 262 D N -1.704 118.684 120.400 -0.021 0.000 2.336 262 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 262 D C 1.014 177.308 176.300 -0.009 0.000 1.061 262 D CA 0.799 54.806 54.000 0.011 0.000 0.875 262 D CB -0.187 40.658 40.800 0.075 0.000 0.904 262 D HN 0.314 nan 8.370 nan 0.000 0.525 263 G N -0.502 108.271 108.800 -0.044 0.000 2.176 263 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 263 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 263 G C 0.418 175.285 174.900 -0.055 0.000 0.979 263 G CA 0.232 45.306 45.100 -0.044 0.000 0.641 263 G HN 0.448 nan 8.290 nan 0.000 0.530 264 T N 1.556 116.058 114.554 -0.087 0.000 2.902 264 T HA 0.435 4.784 4.350 -0.000 0.000 0.301 264 T C 0.680 175.307 174.700 -0.122 0.000 1.012 264 T CA 0.353 62.396 62.100 -0.095 0.000 1.151 264 T CB 0.823 69.600 68.868 -0.152 0.000 0.946 264 T HN 0.338 nan 8.240 nan 0.000 0.542 265 L N 5.055 126.238 121.223 -0.066 0.000 2.272 265 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 265 L C -0.163 176.674 176.870 -0.056 0.000 1.032 265 L CA -0.515 54.287 54.840 -0.063 0.000 0.810 265 L CB 0.697 42.738 42.059 -0.030 0.000 1.205 265 L HN 0.421 nan 8.230 nan 0.000 0.422 266 L N 2.869 124.043 121.223 -0.081 0.000 2.322 266 L HA 0.537 4.877 4.340 -0.000 0.000 0.252 266 L C -0.859 175.963 176.870 -0.079 0.000 1.055 266 L CA -0.839 53.959 54.840 -0.071 0.000 0.849 266 L CB 2.506 44.514 42.059 -0.086 0.000 1.446 266 L HN 0.491 nan 8.230 nan 0.000 0.416 267 N N -0.540 118.105 118.700 -0.092 0.000 2.402 267 N HA 0.745 5.485 4.740 -0.000 0.000 0.294 267 N C -1.400 174.024 175.510 -0.143 0.000 1.203 267 N CA -0.877 52.112 53.050 -0.102 0.000 0.838 267 N CB 1.821 40.247 38.487 -0.101 0.000 1.306 267 N HN 0.477 nan 8.380 nan 0.000 0.510 268 R N -0.559 119.870 120.500 -0.119 0.000 2.855 268 R HA 0.491 4.830 4.340 -0.000 0.000 0.266 268 R C -1.456 174.780 176.300 -0.107 0.000 1.034 268 R CA -0.794 55.223 56.100 -0.138 0.000 0.944 268 R CB 0.581 30.869 30.300 -0.020 0.000 1.219 268 R HN 0.345 nan 8.270 nan 0.000 0.474 269 Y N 0.443 120.790 120.300 0.078 0.000 2.299 269 Y HA 0.378 4.928 4.550 -0.000 0.000 0.326 269 Y C -0.231 175.767 175.900 0.164 0.000 1.164 269 Y CA 0.037 58.200 58.100 0.104 0.000 1.234 269 Y CB 1.208 39.618 38.460 -0.083 0.000 1.219 269 Y HN 0.440 nan 8.280 nan 0.000 0.497 270 W N 4.559 125.915 121.300 0.092 0.000 3.372 270 W HA 0.265 4.925 4.660 -0.000 0.000 0.315 270 W C -2.175 174.337 176.519 -0.012 0.000 1.223 270 W CA -0.691 56.651 57.345 -0.005 0.000 1.202 270 W CB 2.284 31.707 29.460 -0.061 0.000 1.367 270 W HN 0.522 nan 8.180 nan 0.000 0.531 271 D N 2.864 122.909 120.400 -0.592 0.000 2.362 271 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 271 D C 0.256 176.131 176.300 -0.707 0.000 1.050 271 D CA -0.150 53.595 54.000 -0.424 0.000 0.839 271 D CB 1.860 42.505 40.800 -0.259 0.000 1.283 271 D HN 0.308 nan 8.370 nan 0.000 0.477 272 D N 1.965 122.212 120.400 -0.255 0.000 2.371 272 D HA 0.013 4.652 4.640 -0.000 0.000 0.221 272 D C 0.413 176.655 176.300 -0.097 0.000 0.986 272 D CA 0.625 54.581 54.000 -0.073 0.000 0.899 272 D CB 0.509 41.360 40.800 0.085 0.000 0.902 272 D HN 0.197 nan 8.370 nan 0.000 0.530 273 R N 0.555 120.967 120.500 -0.147 0.000 2.828 273 R HA 0.259 4.599 4.340 -0.000 0.000 0.264 273 R C -0.253 175.982 176.300 -0.108 0.000 1.022 273 R CA -0.558 55.496 56.100 -0.076 0.000 1.021 273 R CB 1.085 31.373 30.300 -0.021 0.000 1.163 273 R HN -0.101 nan 8.270 nan 0.000 0.494 274 D N -0.525 119.857 120.400 -0.031 0.000 2.819 274 D HA 0.059 4.699 4.640 -0.000 0.000 0.326 274 D C -0.482 175.890 176.300 0.120 0.000 1.408 274 D CA -0.371 53.643 54.000 0.022 0.000 0.811 274 D CB 0.397 41.208 40.800 0.019 0.000 1.148 274 D HN 0.504 nan 8.370 nan 0.000 0.457 275 T N -4.159 110.395 114.554 0.000 0.000 2.888 275 T HA 0.695 5.045 4.350 -0.000 0.000 0.288 275 T C -3.022 171.346 174.700 -0.553 0.000 1.063 275 T CA -2.329 59.628 62.100 -0.239 0.000 1.010 275 T CB 1.618 70.431 68.868 -0.092 0.000 1.214 275 T HN -0.289 nan 8.240 nan 0.000 0.533 276 P HA 0.292 nan 4.420 nan 0.000 0.271 276 P C -0.462 176.731 177.300 -0.178 0.000 1.218 276 P CA -0.458 62.132 63.100 -0.850 0.000 0.780 276 P CB 0.303 31.201 31.700 -1.335 0.000 0.901 277 R N 4.740 125.246 120.500 0.011 0.000 2.421 277 R HA 0.059 4.399 4.340 -0.000 0.000 0.305 277 R C -1.543 174.956 176.300 0.331 0.000 1.039 277 R CA -1.022 55.182 56.100 0.173 0.000 1.003 277 R CB -0.408 30.010 30.300 0.198 0.000 0.959 277 R HN 0.433 nan 8.270 nan 0.000 0.427 278 P HA -0.271 nan 4.420 nan 0.000 0.216 278 P C 0.964 178.395 177.300 0.218 0.000 1.157 278 P CA 1.332 64.626 63.100 0.323 0.000 0.880 278 P CB 0.177 31.761 31.700 -0.194 0.000 0.791 279 E N -0.686 119.433 120.200 -0.136 0.000 2.516 279 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 279 E C 0.099 176.767 176.600 0.115 0.000 1.069 279 E CA 0.943 57.259 56.400 -0.139 0.000 0.876 279 E CB -0.555 28.937 29.700 -0.347 0.000 0.843 279 E HN 0.122 nan 8.360 nan 0.000 0.530 280 S N 0.544 116.371 115.700 0.212 0.000 2.825 280 S HA 0.107 4.577 4.470 -0.000 0.000 0.242 280 S C 0.237 174.990 174.600 0.254 0.000 0.980 280 S CA -0.795 57.552 58.200 0.246 0.000 1.107 280 S CB -0.489 62.876 63.200 0.274 0.000 1.172 280 S HN 0.358 nan 8.310 nan 0.000 0.483 281 W N 2.450 123.799 121.300 0.082 0.000 2.332 281 W HA -0.237 4.423 4.660 -0.000 0.000 0.321 281 W C 1.882 178.430 176.519 0.048 0.000 1.219 281 W CA 2.385 59.769 57.345 0.066 0.000 1.277 281 W CB -0.423 29.077 29.460 0.066 0.000 1.161 281 W HN 0.349 nan 8.180 nan 0.000 0.476 282 V N -0.461 119.580 119.914 0.212 0.000 2.515 282 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 282 V C 1.854 177.976 176.094 0.047 0.000 1.058 282 V CA 2.305 64.659 62.300 0.090 0.000 1.064 282 V CB -0.982 30.915 31.823 0.125 0.000 0.675 282 V HN 0.048 nan 8.190 nan 0.000 0.461 283 E N 1.092 121.349 120.200 0.094 0.000 2.031 283 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 283 E C 1.992 178.634 176.600 0.070 0.000 0.994 283 E CA 1.821 58.280 56.400 0.099 0.000 0.800 283 E CB -0.447 29.351 29.700 0.163 0.000 0.752 283 E HN 0.632 nan 8.360 nan 0.000 0.447 284 D N 0.173 120.612 120.400 0.065 0.000 2.123 284 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 284 D C 1.929 178.297 176.300 0.113 0.000 0.992 284 D CA 0.873 54.920 54.000 0.078 0.000 0.833 284 D CB -0.197 40.621 40.800 0.030 0.000 0.954 284 D HN 0.183 nan 8.370 nan 0.000 0.455 285 I N 0.940 121.486 120.570 -0.040 0.000 2.179 285 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 285 I C 2.453 178.586 176.117 0.026 0.000 1.088 285 I CA 1.082 62.380 61.300 -0.004 0.000 1.357 285 I CB -0.247 37.647 38.000 -0.176 0.000 1.051 285 I HN -0.064 nan 8.210 nan 0.000 0.409 286 A N 0.423 123.249 122.820 0.011 0.000 1.902 286 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 286 A C 2.395 179.980 177.584 0.001 0.000 1.181 286 A CA 2.525 54.569 52.037 0.011 0.000 0.623 286 A CB -1.172 17.840 19.000 0.020 0.000 0.818 286 A HN 0.392 nan 8.150 nan 0.000 0.443 287 T N 0.355 114.910 114.554 0.002 0.000 2.684 287 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 287 T C 2.209 176.872 174.700 -0.063 0.000 1.036 287 T CA 1.917 63.997 62.100 -0.033 0.000 1.148 287 T CB -0.493 68.341 68.868 -0.055 0.000 0.863 287 T HN 0.618 nan 8.240 nan 0.000 0.436 288 A N 1.233 124.010 122.820 -0.071 0.000 1.898 288 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 288 A C 2.208 179.720 177.584 -0.121 0.000 1.181 288 A CA 1.713 53.641 52.037 -0.181 0.000 0.620 288 A CB -0.507 18.223 19.000 -0.449 0.000 0.819 288 A HN 0.460 nan 8.150 nan 0.000 0.442 289 K N 0.601 120.964 120.400 -0.062 0.000 2.209 289 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 289 K C 1.935 178.512 176.600 -0.039 0.000 1.048 289 K CA 1.585 57.847 56.287 -0.042 0.000 0.940 289 K CB -0.160 32.331 32.500 -0.015 0.000 0.729 289 K HN 0.609 nan 8.250 nan 0.000 0.451 290 S N 0.066 115.743 115.700 -0.038 0.000 2.603 290 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 290 S C 0.513 175.091 174.600 -0.037 0.000 0.972 290 S CA 0.177 58.359 58.200 -0.030 0.000 0.935 290 S CB -0.039 63.147 63.200 -0.024 0.000 0.769 290 S HN 0.209 nan 8.310 nan 0.000 0.536 291 N N 1.656 120.323 118.700 -0.054 0.000 2.804 291 N HA 0.400 5.140 4.740 -0.000 0.000 0.251 291 N C -2.614 172.861 175.510 -0.059 0.000 1.250 291 N CA -2.200 50.817 53.050 -0.054 0.000 0.820 291 N CB 1.525 39.973 38.487 -0.065 0.000 1.156 291 N HN 0.008 nan 8.380 nan 0.000 0.512 292 P HA 0.039 nan 4.420 nan 0.000 0.226 292 P C 0.470 177.747 177.300 -0.039 0.000 1.153 292 P CA 0.829 63.904 63.100 -0.042 0.000 0.777 292 P CB 0.218 31.902 31.700 -0.028 0.000 0.794 293 N N -0.426 118.253 118.700 -0.036 0.000 2.585 293 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 293 N C 0.376 175.863 175.510 -0.038 0.000 1.102 293 N CA 0.379 53.411 53.050 -0.031 0.000 0.920 293 N CB -0.048 38.424 38.487 -0.025 0.000 0.963 293 N HN 0.219 nan 8.380 nan 0.000 0.447 294 R N 0.547 121.014 120.500 -0.056 0.000 2.686 294 R HA 0.362 4.702 4.340 -0.000 0.000 0.283 294 R C -2.771 173.477 176.300 -0.087 0.000 0.978 294 R CA -1.901 54.160 56.100 -0.065 0.000 0.897 294 R CB 1.476 31.730 30.300 -0.075 0.000 1.192 294 R HN -0.136 nan 8.270 nan 0.000 0.457 295 P HA -0.054 nan 4.420 nan 0.000 0.264 295 P C 0.120 177.316 177.300 -0.173 0.000 1.183 295 P CA 0.249 63.294 63.100 -0.092 0.000 0.763 295 P CB 0.744 32.409 31.700 -0.058 0.000 0.807 296 A N 3.400 126.083 122.820 -0.227 0.000 1.940 296 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 296 A C 2.034 179.239 177.584 -0.633 0.000 1.176 296 A CA 2.439 54.174 52.037 -0.504 0.000 0.631 296 A CB -1.945 16.776 19.000 -0.466 0.000 0.814 296 A HN 0.635 nan 8.150 nan 0.000 0.446 297 T N -1.793 112.621 114.554 -0.233 0.000 2.759 297 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 297 T C 1.730 176.381 174.700 -0.080 0.000 1.042 297 T CA 1.615 63.692 62.100 -0.038 0.000 1.140 297 T CB -0.392 68.496 68.868 0.033 0.000 0.864 297 T HN 0.668 nan 8.240 nan 0.000 0.455 298 E N 0.871 121.001 120.200 -0.117 0.000 2.072 298 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 298 E C 2.209 178.739 176.600 -0.118 0.000 0.985 298 E CA 1.065 57.413 56.400 -0.088 0.000 0.801 298 E CB -0.273 29.387 29.700 -0.066 0.000 0.750 298 E HN 0.640 nan 8.360 nan 0.000 0.452 299 I N 0.304 120.750 120.570 -0.207 0.000 2.252 299 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 299 I C 2.031 178.070 176.117 -0.129 0.000 1.102 299 I CA 0.869 62.045 61.300 -0.207 0.000 1.385 299 I CB -0.345 37.478 38.000 -0.294 0.000 1.064 299 I HN 0.193 nan 8.210 nan 0.000 0.414 300 Y N 0.775 121.029 120.300 -0.077 0.000 2.181 300 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 300 Y C 2.733 178.579 175.900 -0.090 0.000 1.146 300 Y CA 1.330 59.384 58.100 -0.076 0.000 1.164 300 Y CB -1.011 37.400 38.460 -0.082 0.000 0.982 300 Y HN 0.103 nan 8.280 nan 0.000 0.515 301 R N 0.671 121.186 120.500 0.025 0.000 2.091 301 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 301 R C 1.662 177.878 176.300 -0.140 0.000 1.136 301 R CA 2.033 58.051 56.100 -0.136 0.000 0.959 301 R CB -0.454 29.708 30.300 -0.229 0.000 0.856 301 R HN 0.192 nan 8.270 nan 0.000 0.437 302 D N -0.022 120.328 120.400 -0.083 0.000 2.183 302 D HA -0.097 4.542 4.640 -0.000 0.000 0.203 302 D C 1.892 178.175 176.300 -0.028 0.000 0.969 302 D CA 1.043 54.998 54.000 -0.074 0.000 0.842 302 D CB 0.016 40.784 40.800 -0.052 0.000 0.957 302 D HN 0.286 nan 8.370 nan 0.000 0.484 303 L N 0.409 121.658 121.223 0.044 0.000 2.027 303 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 303 L C 2.627 179.632 176.870 0.225 0.000 1.074 303 L CA 1.055 56.019 54.840 0.206 0.000 0.745 303 L CB -0.205 41.969 42.059 0.191 0.000 0.898 303 L HN -0.108 nan 8.230 nan 0.000 0.433 304 R N -0.556 120.003 120.500 0.098 0.000 2.091 304 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 304 R C 2.425 178.698 176.300 -0.045 0.000 1.136 304 R CA 1.657 57.781 56.100 0.040 0.000 0.959 304 R CB -0.369 29.922 30.300 -0.016 0.000 0.856 304 R HN 0.274 nan 8.270 nan 0.000 0.437 305 S N 0.500 116.134 115.700 -0.111 0.000 2.406 305 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 305 S C 1.996 176.433 174.600 -0.271 0.000 1.020 305 S CA 0.964 59.072 58.200 -0.153 0.000 0.965 305 S CB 0.038 63.151 63.200 -0.145 0.000 0.798 305 S HN 0.455 nan 8.310 nan 0.000 0.488 306 A N 1.616 124.269 122.820 -0.279 0.000 1.969 306 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 306 A C 2.326 179.727 177.584 -0.305 0.000 1.169 306 A CA 1.445 53.231 52.037 -0.417 0.000 0.635 306 A CB -0.926 17.986 19.000 -0.147 0.000 0.810 306 A HN 0.492 nan 8.150 nan 0.000 0.445 307 A N 0.058 122.768 122.820 -0.182 0.000 1.902 307 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 307 A C 2.460 179.903 177.584 -0.234 0.000 1.181 307 A CA 1.951 53.878 52.037 -0.184 0.000 0.623 307 A CB -0.970 18.013 19.000 -0.029 0.000 0.818 307 A HN 1.076 nan 8.150 nan 0.000 0.443 308 A N 0.281 122.967 122.820 -0.223 0.000 2.024 308 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 308 A C 2.391 179.592 177.584 -0.639 0.000 1.164 308 A CA 2.182 54.080 52.037 -0.232 0.000 0.643 308 A CB -0.807 18.177 19.000 -0.026 0.000 0.806 308 A HN 1.041 nan 8.150 nan 0.000 0.451 309 S N -2.291 112.832 115.700 -0.962 0.000 2.527 309 S HA 0.335 4.805 4.470 -0.000 0.000 0.222 309 S C 1.643 175.661 174.600 -0.970 0.000 0.985 309 S CA 1.171 58.425 58.200 -1.577 0.000 0.921 309 S CB -0.238 62.358 63.200 -1.008 0.000 0.772 309 S HN 1.871 nan 8.310 nan 0.000 0.529 310 G N 0.268 108.641 108.800 -0.710 0.000 2.284 310 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.247 310 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.247 310 G C -0.094 174.341 174.900 -0.774 0.000 1.012 310 G CA 0.136 44.853 45.100 -0.639 0.000 0.618 310 G HN 0.541 nan 8.290 nan 0.000 0.521 311 W N 3.868 124.590 121.300 -0.964 0.000 1.603 311 W HA 0.489 5.149 4.660 -0.000 0.000 0.392 311 W C 0.005 176.329 176.519 -0.324 0.000 0.661 311 W CA -0.873 55.899 57.345 -0.954 0.000 2.021 311 W CB -0.072 29.263 29.460 -0.209 0.000 1.759 311 W HN 0.331 nan 8.180 nan 0.000 0.334 312 D N 0.525 120.697 120.400 -0.382 0.000 2.428 312 D HA 0.284 4.924 4.640 -0.000 0.000 0.221 312 D C -0.425 175.678 176.300 -0.328 0.000 1.123 312 D CA -0.216 53.327 54.000 -0.762 0.000 0.869 312 D CB 0.379 40.520 40.800 -1.098 0.000 1.032 312 D HN -0.048 nan 8.370 nan 0.000 0.506 313 F N 0.325 120.551 119.950 0.459 0.000 2.764 313 F HA 0.628 5.155 4.527 -0.000 0.000 0.347 313 F C 0.331 176.422 175.800 0.486 0.000 1.151 313 F CA -1.111 57.156 58.000 0.445 0.000 1.021 313 F CB 2.062 41.266 39.000 0.339 0.000 1.438 313 F HN 0.265 nan 8.300 nan 0.000 0.516 314 S N -1.091 115.011 115.700 0.671 0.000 2.542 314 S HA 0.311 4.781 4.470 -0.000 0.000 0.276 314 S C 0.347 175.087 174.600 0.234 0.000 1.148 314 S CA -0.040 58.410 58.200 0.417 0.000 0.886 314 S CB 1.110 64.557 63.200 0.411 0.000 1.109 314 S HN 0.830 nan 8.310 nan 0.000 0.458 315 S N 3.692 119.491 115.700 0.165 0.000 2.420 315 S HA -0.208 4.262 4.470 -0.000 0.000 0.237 315 S C 1.830 176.430 174.600 0.000 0.000 1.023 315 S CA 1.419 59.675 58.200 0.094 0.000 0.991 315 S CB -0.609 62.638 63.200 0.079 0.000 0.792 315 S HN 0.799 nan 8.310 nan 0.000 0.488 316 R N 0.313 120.731 120.500 -0.138 0.000 2.154 316 R HA -0.160 4.180 4.340 -0.000 0.000 0.248 316 R C 1.331 177.406 176.300 -0.375 0.000 1.155 316 R CA 2.071 57.918 56.100 -0.420 0.000 0.979 316 R CB -0.356 29.440 30.300 -0.840 0.000 0.869 316 R HN 0.727 nan 8.270 nan 0.000 0.452 317 W N -0.441 120.924 121.300 0.108 0.000 3.177 317 W HA 0.295 4.955 4.660 -0.000 0.000 0.309 317 W C 0.100 176.655 176.519 0.060 0.000 1.224 317 W CA -0.921 56.471 57.345 0.077 0.000 1.718 317 W CB 0.366 29.893 29.460 0.111 0.000 1.078 317 W HN -0.101 nan 8.180 nan 0.000 0.618 318 M N 0.966 120.698 119.600 0.220 0.000 2.363 318 M HA 0.187 4.667 4.480 -0.000 0.000 0.343 318 M C 0.491 176.844 176.300 0.088 0.000 1.165 318 M CA -0.408 54.981 55.300 0.147 0.000 1.046 318 M CB 1.561 34.236 32.600 0.125 0.000 1.648 318 M HN -0.195 nan 8.290 nan 0.000 0.452 319 D N 0.854 121.293 120.400 0.064 0.000 2.123 319 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 319 D C 0.367 176.687 176.300 0.033 0.000 0.976 319 D CA 1.450 55.474 54.000 0.039 0.000 0.831 319 D CB 0.071 40.886 40.800 0.024 0.000 0.974 319 D HN 0.464 nan 8.370 nan 0.000 0.469 320 N N 0.900 119.621 118.700 0.035 0.000 2.485 320 N HA 0.094 4.834 4.740 -0.000 0.000 0.243 320 N C -2.096 173.440 175.510 0.043 0.000 0.987 320 N CA -1.963 51.106 53.050 0.032 0.000 0.940 320 N CB 1.916 40.416 38.487 0.022 0.000 1.122 320 N HN -0.187 nan 8.380 nan 0.000 0.509 321 P HA -0.091 nan 4.420 nan 0.000 0.228 321 P C 0.179 177.515 177.300 0.060 0.000 1.151 321 P CA 1.133 64.268 63.100 0.057 0.000 0.770 321 P CB 0.516 32.245 31.700 0.048 0.000 0.786 322 Q N -1.164 118.664 119.800 0.047 0.000 2.247 322 Q HA 0.158 4.498 4.340 -0.000 0.000 0.211 322 Q C 0.283 176.306 176.000 0.038 0.000 0.861 322 Q CA 0.430 56.260 55.803 0.045 0.000 0.949 322 Q CB 0.719 29.478 28.738 0.035 0.000 1.115 322 Q HN 0.394 nan 8.270 nan 0.000 0.507 323 Q N 1.156 120.976 119.800 0.034 0.000 2.394 323 Q HA 0.159 4.499 4.340 -0.000 0.000 0.261 323 Q C 0.734 176.740 176.000 0.011 0.000 1.023 323 Q CA -0.277 55.537 55.803 0.018 0.000 0.720 323 Q CB 2.054 30.797 28.738 0.008 0.000 1.241 323 Q HN 0.105 nan 8.270 nan 0.000 0.483 324 L N 4.271 125.490 121.223 -0.006 0.000 2.081 324 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 324 L C 1.452 178.272 176.870 -0.083 0.000 1.080 324 L CA 2.534 57.340 54.840 -0.057 0.000 0.754 324 L CB -0.349 41.624 42.059 -0.144 0.000 0.893 324 L HN 0.641 nan 8.230 nan 0.000 0.433 325 N N -1.490 117.168 118.700 -0.070 0.000 2.609 325 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 325 N C 1.179 176.659 175.510 -0.050 0.000 1.157 325 N CA 1.206 54.210 53.050 -0.076 0.000 0.918 325 N CB -1.196 37.250 38.487 -0.068 0.000 0.978 325 N HN 0.593 nan 8.380 nan 0.000 0.448 326 T N -2.454 112.087 114.554 -0.020 0.000 3.122 326 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 326 T C 0.752 175.468 174.700 0.026 0.000 1.067 326 T CA -0.820 61.279 62.100 -0.000 0.000 0.966 326 T CB -0.726 68.150 68.868 0.013 0.000 1.002 326 T HN 0.381 nan 8.240 nan 0.000 0.542 327 L N 0.790 122.030 121.223 0.029 0.000 2.467 327 L HA 0.518 4.858 4.340 -0.000 0.000 0.270 327 L C 0.281 177.189 176.870 0.063 0.000 1.205 327 L CA -0.853 54.043 54.840 0.093 0.000 0.828 327 L CB 0.523 42.660 42.059 0.129 0.000 1.101 327 L HN 0.305 nan 8.230 nan 0.000 0.479 328 R N 0.594 121.157 120.500 0.106 0.000 2.583 328 R HA 0.222 4.562 4.340 -0.000 0.000 0.282 328 R C 0.175 176.515 176.300 0.068 0.000 1.288 328 R CA -0.196 55.942 56.100 0.063 0.000 1.415 328 R CB -0.347 29.983 30.300 0.051 0.000 1.331 328 R HN 0.772 nan 8.270 nan 0.000 0.719 329 T N 0.242 114.789 114.554 -0.012 0.000 2.685 329 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 329 T C 1.908 176.557 174.700 -0.085 0.000 1.034 329 T CA 2.599 64.579 62.100 -0.200 0.000 1.149 329 T CB -0.235 68.321 68.868 -0.521 0.000 0.860 329 T HN 0.644 nan 8.240 nan 0.000 0.449 330 T N 0.621 115.173 114.554 -0.004 0.000 3.113 330 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 330 T C 1.727 176.489 174.700 0.103 0.000 1.143 330 T CA 0.962 63.128 62.100 0.110 0.000 1.090 330 T CB -0.427 68.583 68.868 0.237 0.000 0.922 330 T HN 0.488 nan 8.240 nan 0.000 0.521 331 S N 0.086 115.829 115.700 0.073 0.000 2.582 331 S HA 0.455 4.925 4.470 -0.000 0.000 0.234 331 S C 0.103 174.739 174.600 0.059 0.000 0.961 331 S CA -0.863 57.369 58.200 0.053 0.000 0.953 331 S CB -0.520 62.695 63.200 0.026 0.000 0.800 331 S HN 0.546 nan 8.310 nan 0.000 0.471 332 I N 1.617 122.248 120.570 0.102 0.000 2.466 332 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 332 I C -0.994 175.219 176.117 0.160 0.000 1.026 332 I CA -1.069 60.323 61.300 0.154 0.000 1.078 332 I CB 2.375 40.548 38.000 0.290 0.000 1.249 332 I HN -0.083 nan 8.210 nan 0.000 0.429 333 V N 8.259 128.272 119.914 0.165 0.000 2.385 333 V HA 0.295 4.415 4.120 -0.000 0.000 0.269 333 V C -2.269 173.892 176.094 0.112 0.000 1.043 333 V CA -1.625 60.746 62.300 0.119 0.000 0.906 333 V CB 0.854 32.767 31.823 0.149 0.000 0.995 333 V HN 0.522 nan 8.190 nan 0.000 0.467 334 P HA 0.211 nan 4.420 nan 0.000 0.285 334 P C 0.629 177.899 177.300 -0.050 0.000 1.259 334 P CA -0.133 62.991 63.100 0.039 0.000 0.794 334 P CB 1.776 33.526 31.700 0.083 0.000 0.940 335 V N 2.675 122.564 119.914 -0.042 0.000 2.719 335 V HA -0.164 3.956 4.120 -0.000 0.000 0.252 335 V C 1.369 177.392 176.094 -0.117 0.000 1.065 335 V CA 2.284 64.570 62.300 -0.023 0.000 1.086 335 V CB -0.887 30.984 31.823 0.080 0.000 0.700 335 V HN 0.542 nan 8.190 nan 0.000 0.467 336 D N 0.335 120.560 120.400 -0.292 0.000 2.084 336 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 336 D C 2.027 178.055 176.300 -0.453 0.000 0.985 336 D CA 1.780 55.370 54.000 -0.683 0.000 0.826 336 D CB -0.997 38.953 40.800 -1.417 0.000 0.978 336 D HN 0.428 nan 8.370 nan 0.000 0.456 337 L N 0.870 121.881 121.223 -0.353 0.000 2.042 337 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 337 L C 1.618 178.298 176.870 -0.317 0.000 1.076 337 L CA 1.848 56.451 54.840 -0.396 0.000 0.749 337 L CB -0.930 40.708 42.059 -0.702 0.000 0.893 337 L HN -0.016 nan 8.230 nan 0.000 0.432 338 N N -0.927 117.644 118.700 -0.216 0.000 2.331 338 N HA -0.104 4.636 4.740 -0.000 0.000 0.180 338 N C 1.775 177.262 175.510 -0.038 0.000 1.019 338 N CA 1.276 54.253 53.050 -0.122 0.000 0.881 338 N CB 0.018 38.462 38.487 -0.070 0.000 0.972 338 N HN 0.407 nan 8.380 nan 0.000 0.435 339 S N 1.362 117.050 115.700 -0.020 0.000 2.368 339 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 339 S C 2.134 176.798 174.600 0.106 0.000 1.030 339 S CA 0.616 58.864 58.200 0.080 0.000 0.999 339 S CB -0.126 63.182 63.200 0.181 0.000 0.844 339 S HN 0.258 nan 8.310 nan 0.000 0.459 340 L N 0.797 122.013 121.223 -0.011 0.000 2.141 340 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 340 L C 2.454 179.225 176.870 -0.164 0.000 1.094 340 L CA 0.744 55.506 54.840 -0.130 0.000 0.763 340 L CB -0.438 41.443 42.059 -0.296 0.000 0.908 340 L HN 0.325 nan 8.230 nan 0.000 0.437 341 M N -1.093 118.414 119.600 -0.155 0.000 2.175 341 M HA -0.194 4.285 4.480 -0.000 0.000 0.264 341 M C 2.357 178.658 176.300 0.001 0.000 1.063 341 M CA 1.640 56.877 55.300 -0.105 0.000 1.119 341 M CB -1.068 31.474 32.600 -0.096 0.000 1.377 341 M HN 0.204 nan 8.290 nan 0.000 0.415 342 F N 1.707 121.609 119.950 -0.080 0.000 2.095 342 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 342 F C 2.402 178.148 175.800 -0.090 0.000 1.104 342 F CA 1.949 59.914 58.000 -0.058 0.000 1.232 342 F CB -0.316 38.659 39.000 -0.042 0.000 0.987 342 F HN 0.007 nan 8.300 nan 0.000 0.475 343 K N 0.545 120.887 120.400 -0.097 0.000 2.063 343 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 343 K C 2.336 178.764 176.600 -0.288 0.000 1.048 343 K CA 2.040 58.188 56.287 -0.231 0.000 0.928 343 K CB -0.620 31.801 32.500 -0.132 0.000 0.713 343 K HN 0.488 nan 8.250 nan 0.000 0.442 344 M N 0.332 119.794 119.600 -0.230 0.000 2.065 344 M HA -0.246 4.234 4.480 -0.000 0.000 0.259 344 M C 1.662 177.752 176.300 -0.350 0.000 1.069 344 M CA 1.983 57.147 55.300 -0.227 0.000 1.110 344 M CB -0.150 32.374 32.600 -0.127 0.000 1.328 344 M HN 0.199 nan 8.290 nan 0.000 0.405 345 E N -0.082 119.892 120.200 -0.375 0.000 2.085 345 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 345 E C 2.004 178.370 176.600 -0.390 0.000 0.994 345 E CA 1.201 57.347 56.400 -0.424 0.000 0.801 345 E CB -0.046 29.500 29.700 -0.257 0.000 0.743 345 E HN 0.381 nan 8.360 nan 0.000 0.453 346 K N 0.502 120.616 120.400 -0.476 0.000 2.097 346 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 346 K C 2.105 178.528 176.600 -0.295 0.000 1.049 346 K CA 1.013 57.051 56.287 -0.416 0.000 0.933 346 K CB -0.250 31.916 32.500 -0.556 0.000 0.717 346 K HN 0.255 nan 8.250 nan 0.000 0.442 347 I N 0.776 121.169 120.570 -0.296 0.000 2.439 347 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 347 I C 2.244 178.206 176.117 -0.258 0.000 1.139 347 I CA 0.559 61.721 61.300 -0.230 0.000 1.438 347 I CB -0.177 37.705 38.000 -0.196 0.000 1.085 347 I HN 0.013 nan 8.210 nan 0.000 0.427 348 L N 0.606 121.588 121.223 -0.402 0.000 2.042 348 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 348 L C 2.883 179.492 176.870 -0.434 0.000 1.076 348 L CA 1.428 55.900 54.840 -0.613 0.000 0.749 348 L CB -0.675 40.627 42.059 -1.262 0.000 0.893 348 L HN 0.260 nan 8.230 nan 0.000 0.432 349 A N 0.432 123.104 122.820 -0.247 0.000 1.883 349 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 349 A C 2.679 180.235 177.584 -0.046 0.000 1.186 349 A CA 2.501 54.526 52.037 -0.020 0.000 0.624 349 A CB -0.875 18.119 19.000 -0.010 0.000 0.822 349 A HN 0.406 nan 8.150 nan 0.000 0.444 350 R N -0.785 119.660 120.500 -0.092 0.000 2.096 350 R HA 0.198 4.538 4.340 -0.000 0.000 0.235 350 R C 2.488 178.757 176.300 -0.052 0.000 1.127 350 R CA 2.141 58.201 56.100 -0.067 0.000 0.968 350 R CB -1.621 28.631 30.300 -0.078 0.000 0.861 350 R HN 0.923 nan 8.270 nan 0.000 0.440 351 A N 0.329 123.105 122.820 -0.073 0.000 1.929 351 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 351 A C 2.577 180.150 177.584 -0.017 0.000 1.176 351 A CA 1.595 53.604 52.037 -0.046 0.000 0.628 351 A CB -0.359 18.606 19.000 -0.058 0.000 0.816 351 A HN 0.499 nan 8.150 nan 0.000 0.444 352 S N -0.059 115.638 115.700 -0.005 0.000 2.353 352 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 352 S C 2.011 176.630 174.600 0.032 0.000 1.035 352 S CA 1.935 60.166 58.200 0.052 0.000 1.025 352 S CB -0.297 62.989 63.200 0.142 0.000 0.902 352 S HN 0.682 nan 8.310 nan 0.000 0.440 353 K N 1.590 122.001 120.400 0.019 0.000 2.032 353 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 353 K C 2.105 178.705 176.600 -0.000 0.000 1.048 353 K CA 1.368 57.660 56.287 0.007 0.000 0.927 353 K CB -0.476 32.023 32.500 -0.002 0.000 0.712 353 K HN 0.285 nan 8.250 nan 0.000 0.441 354 A N 0.394 123.210 122.820 -0.007 0.000 2.019 354 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 354 A C 2.141 179.722 177.584 -0.006 0.000 1.164 354 A CA 1.709 53.740 52.037 -0.010 0.000 0.644 354 A CB -0.671 18.320 19.000 -0.014 0.000 0.805 354 A HN 0.472 nan 8.150 nan 0.000 0.449 355 A N -1.758 121.063 122.820 0.002 0.000 2.238 355 A HA 0.411 4.731 4.320 -0.000 0.000 0.208 355 A C 1.711 179.299 177.584 0.006 0.000 1.177 355 A CA 1.147 53.187 52.037 0.005 0.000 0.804 355 A CB -0.875 18.134 19.000 0.015 0.000 0.823 355 A HN 1.871 nan 8.150 nan 0.000 0.482 356 G N -0.298 108.506 108.800 0.005 0.000 2.137 356 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.237 356 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.237 356 G C -0.558 174.348 174.900 0.010 0.000 1.002 356 G CA 0.151 45.254 45.100 0.004 0.000 0.702 356 G HN 0.458 nan 8.290 nan 0.000 0.515 357 D N 0.203 120.614 120.400 0.018 0.000 2.485 357 D HA 0.279 4.919 4.640 -0.000 0.000 0.256 357 D C 1.215 177.529 176.300 0.024 0.000 1.141 357 D CA -0.515 53.499 54.000 0.024 0.000 0.942 357 D CB 0.282 41.106 40.800 0.040 0.000 1.003 357 D HN 0.369 nan 8.370 nan 0.000 0.507 358 N N 0.847 119.554 118.700 0.012 0.000 2.171 358 N HA -0.115 4.624 4.740 -0.000 0.000 0.184 358 N C 1.924 177.437 175.510 0.005 0.000 1.021 358 N CA 0.947 54.003 53.050 0.009 0.000 0.854 358 N CB 0.260 38.749 38.487 0.003 0.000 0.994 358 N HN 0.291 nan 8.380 nan 0.000 0.426 359 A N 0.952 123.771 122.820 -0.001 0.000 1.902 359 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 359 A C 2.145 179.715 177.584 -0.024 0.000 1.181 359 A CA 1.142 53.171 52.037 -0.013 0.000 0.623 359 A CB -0.569 18.421 19.000 -0.015 0.000 0.818 359 A HN 0.288 nan 8.150 nan 0.000 0.443 360 M N -0.383 119.210 119.600 -0.011 0.000 2.117 360 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 360 M C 2.256 178.567 176.300 0.018 0.000 1.065 360 M CA 1.598 56.883 55.300 -0.025 0.000 1.114 360 M CB -0.220 32.404 32.600 0.040 0.000 1.361 360 M HN 0.433 nan 8.290 nan 0.000 0.408 361 A N 0.731 123.593 122.820 0.071 0.000 1.908 361 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 361 A C 1.741 179.357 177.584 0.054 0.000 1.181 361 A CA 2.081 54.179 52.037 0.102 0.000 0.627 361 A CB -1.002 18.030 19.000 0.053 0.000 0.818 361 A HN 0.617 nan 8.150 nan 0.000 0.445 362 N N 0.076 118.781 118.700 0.008 0.000 2.149 362 N HA -0.155 4.584 4.740 -0.000 0.000 0.188 362 N C 1.852 177.339 175.510 -0.039 0.000 1.019 362 N CA 1.431 54.475 53.050 -0.010 0.000 0.857 362 N CB -0.406 38.072 38.487 -0.015 0.000 0.997 362 N HN 0.567 nan 8.380 nan 0.000 0.426 363 Q N -0.121 119.620 119.800 -0.097 0.000 2.050 363 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 363 Q C 1.792 177.670 176.000 -0.202 0.000 0.980 363 Q CA 1.180 56.874 55.803 -0.182 0.000 0.840 363 Q CB -0.499 28.056 28.738 -0.305 0.000 0.898 363 Q HN 0.517 nan 8.270 nan 0.000 0.424 364 Y N 1.557 121.826 120.300 -0.051 0.000 2.242 364 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 364 Y C 2.387 178.226 175.900 -0.101 0.000 1.137 364 Y CA 0.900 58.940 58.100 -0.101 0.000 1.181 364 Y CB -0.134 38.237 38.460 -0.150 0.000 0.989 364 Y HN 0.104 nan 8.280 nan 0.000 0.527 365 E N -0.463 119.770 120.200 0.056 0.000 2.077 365 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 365 E C 2.176 178.790 176.600 0.023 0.000 0.989 365 E CA 1.731 58.139 56.400 0.013 0.000 0.800 365 E CB -0.664 29.041 29.700 0.008 0.000 0.746 365 E HN 0.417 nan 8.360 nan 0.000 0.452 366 T N 2.258 116.821 114.554 0.014 0.000 2.684 366 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 366 T C 2.175 176.900 174.700 0.042 0.000 1.036 366 T CA 0.933 63.045 62.100 0.020 0.000 1.148 366 T CB -0.343 68.524 68.868 -0.002 0.000 0.863 366 T HN 0.085 nan 8.240 nan 0.000 0.436 367 L N 0.677 121.925 121.223 0.042 0.000 2.043 367 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 367 L C 3.004 179.937 176.870 0.105 0.000 1.075 367 L CA 1.458 56.350 54.840 0.086 0.000 0.752 367 L CB -0.635 41.499 42.059 0.126 0.000 0.891 367 L HN 0.272 nan 8.230 nan 0.000 0.432 368 A N -0.316 122.546 122.820 0.069 0.000 1.969 368 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 368 A C 2.016 179.760 177.584 0.266 0.000 1.169 368 A CA 1.540 53.629 52.037 0.087 0.000 0.635 368 A CB -0.460 18.430 19.000 -0.184 0.000 0.810 368 A HN 0.423 nan 8.150 nan 0.000 0.445 369 N N 0.663 119.465 118.700 0.169 0.000 2.166 369 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 369 N C 1.857 177.444 175.510 0.129 0.000 1.019 369 N CA 1.541 54.686 53.050 0.158 0.000 0.856 369 N CB -0.531 38.011 38.487 0.092 0.000 0.993 369 N HN 0.462 nan 8.380 nan 0.000 0.426 370 A N 1.000 123.886 122.820 0.111 0.000 1.930 370 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 370 A C 2.286 179.933 177.584 0.105 0.000 1.175 370 A CA 1.396 53.486 52.037 0.090 0.000 0.627 370 A CB -0.391 18.654 19.000 0.075 0.000 0.815 370 A HN 0.176 nan 8.150 nan 0.000 0.443 371 R N 0.124 120.715 120.500 0.152 0.000 2.073 371 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 371 R C 2.342 178.702 176.300 0.101 0.000 1.134 371 R CA 2.227 58.422 56.100 0.159 0.000 0.952 371 R CB -0.661 29.793 30.300 0.257 0.000 0.850 371 R HN 0.693 nan 8.270 nan 0.000 0.433 372 Q N 0.299 120.157 119.800 0.097 0.000 2.084 372 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 372 Q C 1.675 177.650 176.000 -0.042 0.000 0.978 372 Q CA 1.903 57.638 55.803 -0.114 0.000 0.844 372 Q CB -0.025 28.617 28.738 -0.161 0.000 0.898 372 Q HN 0.343 nan 8.270 nan 0.000 0.426 373 K N -0.349 120.061 120.400 0.016 0.000 2.063 373 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 373 K C 2.089 178.720 176.600 0.051 0.000 1.048 373 K CA 1.199 57.499 56.287 0.021 0.000 0.928 373 K CB -0.420 32.100 32.500 0.033 0.000 0.713 373 K HN 0.418 nan 8.250 nan 0.000 0.442 374 G N 1.515 110.366 108.800 0.086 0.000 2.440 374 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 374 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 374 G C 1.515 176.505 174.900 0.150 0.000 1.154 374 G CA 0.789 45.981 45.100 0.154 0.000 0.767 374 G HN 0.151 nan 8.290 nan 0.000 0.552 375 I N 0.492 121.112 120.570 0.082 0.000 2.179 375 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 375 I C 2.683 178.910 176.117 0.183 0.000 1.088 375 I CA 1.033 62.395 61.300 0.104 0.000 1.357 375 I CB -0.150 37.846 38.000 -0.006 0.000 1.051 375 I HN 0.094 nan 8.210 nan 0.000 0.409 376 E N 0.763 121.025 120.200 0.103 0.000 2.204 376 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 376 E C 1.992 178.612 176.600 0.034 0.000 0.990 376 E CA 1.108 57.550 56.400 0.070 0.000 0.821 376 E CB -0.136 29.535 29.700 -0.047 0.000 0.750 376 E HN 0.491 nan 8.360 nan 0.000 0.477 377 K N -0.517 119.869 120.400 -0.023 0.000 2.099 377 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 377 K C 1.340 177.766 176.600 -0.290 0.000 1.047 377 K CA 0.595 56.748 56.287 -0.223 0.000 0.963 377 K CB 0.147 32.393 32.500 -0.423 0.000 0.759 377 K HN 0.024 nan 8.250 nan 0.000 0.451 378 Y N -0.201 120.121 120.300 0.036 0.000 2.449 378 Y HA 0.245 4.795 4.550 -0.000 0.000 0.254 378 Y C 0.908 176.890 175.900 0.138 0.000 1.140 378 Y CA 0.085 58.171 58.100 -0.023 0.000 1.272 378 Y CB 0.776 39.037 38.460 -0.332 0.000 1.114 378 Y HN -0.060 nan 8.280 nan 0.000 0.525 379 L N -0.521 120.890 121.223 0.313 0.000 3.122 379 L HA 0.181 4.521 4.340 -0.000 0.000 0.274 379 L C -0.567 176.585 176.870 0.469 0.000 1.222 379 L CA -0.059 54.992 54.840 0.350 0.000 1.028 379 L CB 0.737 42.971 42.059 0.291 0.000 1.386 379 L HN 0.231 nan 8.230 nan 0.000 0.578 380 W N 1.592 122.969 121.300 0.129 0.000 2.656 380 W HA 0.346 5.006 4.660 -0.000 0.000 0.327 380 W C -1.283 175.189 176.519 -0.078 0.000 1.041 380 W CA -0.588 56.717 57.345 -0.065 0.000 1.229 380 W CB 1.568 30.878 29.460 -0.251 0.000 1.397 380 W HN -0.111 nan 8.180 nan 0.000 0.479 381 N N 4.427 122.653 118.700 -0.790 0.000 2.462 381 N HA -0.004 4.736 4.740 -0.000 0.000 0.242 381 N C 0.570 175.441 175.510 -1.064 0.000 1.010 381 N CA 0.181 52.805 53.050 -0.710 0.000 0.939 381 N CB 1.009 39.155 38.487 -0.569 0.000 1.127 381 N HN 0.463 nan 8.380 nan 0.000 0.509 382 D N 2.926 122.980 120.400 -0.576 0.000 2.234 382 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 382 D C 1.700 177.805 176.300 -0.326 0.000 0.962 382 D CA 1.260 55.064 54.000 -0.326 0.000 0.855 382 D CB -0.468 40.376 40.800 0.073 0.000 0.951 382 D HN 0.546 nan 8.370 nan 0.000 0.500 383 Q N 0.774 120.372 119.800 -0.335 0.000 2.030 383 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 383 Q C 2.219 177.945 176.000 -0.457 0.000 0.986 383 Q CA 1.798 57.417 55.803 -0.307 0.000 0.843 383 Q CB -1.074 27.520 28.738 -0.240 0.000 0.904 383 Q HN 0.364 nan 8.270 nan 0.000 0.420 384 Q N -1.667 117.684 119.800 -0.748 0.000 2.269 384 Q HA 0.216 4.556 4.340 -0.000 0.000 0.201 384 Q C 1.353 176.602 176.000 -1.250 0.000 0.946 384 Q CA 0.927 56.013 55.803 -1.195 0.000 0.877 384 Q CB 0.513 28.055 28.738 -1.994 0.000 0.963 384 Q HN 1.089 nan 8.270 nan 0.000 0.472 385 G N 1.157 109.313 108.800 -1.074 0.000 2.204 385 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 385 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 385 G C -0.653 173.762 174.900 -0.809 0.000 1.062 385 G CA 0.341 44.986 45.100 -0.757 0.000 0.798 385 G HN 0.264 nan 8.290 nan 0.000 0.496 386 W N -2.382 118.220 121.300 -1.165 0.000 3.066 386 W HA 0.763 5.423 4.660 -0.000 0.000 0.330 386 W C -0.561 175.491 176.519 -0.777 0.000 1.253 386 W CA -3.280 53.594 57.345 -0.786 0.000 1.187 386 W CB 0.459 29.768 29.460 -0.251 0.000 1.434 386 W HN 0.098 nan 8.180 nan 0.000 0.572 387 Y N 1.950 122.418 120.300 0.280 0.000 2.457 387 Y HA 0.482 5.032 4.550 -0.000 0.000 0.341 387 Y C 0.897 176.939 175.900 0.238 0.000 1.240 387 Y CA 1.220 59.509 58.100 0.315 0.000 1.437 387 Y CB 0.696 39.367 38.460 0.352 0.000 1.328 387 Y HN 0.778 nan 8.280 nan 0.000 0.588 388 A N 1.338 124.359 122.820 0.336 0.000 2.586 388 A HA 0.458 4.778 4.320 -0.000 0.000 0.290 388 A C -1.502 176.184 177.584 0.170 0.000 1.086 388 A CA -1.109 51.052 52.037 0.206 0.000 0.665 388 A CB 0.942 20.059 19.000 0.196 0.000 1.279 388 A HN 0.577 nan 8.150 nan 0.000 0.423 389 D N -0.182 120.274 120.400 0.093 0.000 2.358 389 D HA 0.376 5.016 4.640 -0.000 0.000 0.244 389 D C -0.981 175.430 176.300 0.185 0.000 1.163 389 D CA 0.779 54.847 54.000 0.113 0.000 0.945 389 D CB 0.681 41.511 40.800 0.051 0.000 1.152 389 D HN 0.451 nan 8.370 nan 0.000 0.451 390 Y N 0.522 120.872 120.300 0.083 0.000 2.342 390 Y HA 0.152 4.702 4.550 -0.000 0.000 0.334 390 Y C -0.293 175.643 175.900 0.059 0.000 1.067 390 Y CA -0.708 57.445 58.100 0.089 0.000 1.128 390 Y CB 1.202 39.733 38.460 0.118 0.000 1.200 390 Y HN 0.125 nan 8.280 nan 0.000 0.464 391 D N 5.973 126.052 120.400 -0.535 0.000 2.313 391 D HA 0.141 4.781 4.640 -0.000 0.000 0.239 391 D C 0.419 176.417 176.300 -0.503 0.000 1.142 391 D CA 0.106 53.879 54.000 -0.379 0.000 0.847 391 D CB 1.186 41.808 40.800 -0.297 0.000 1.082 391 D HN 0.860 nan 8.370 nan 0.000 0.480 392 L N 3.599 124.691 121.223 -0.218 0.000 2.418 392 L HA -0.035 4.305 4.340 -0.000 0.000 0.218 392 L C 2.317 178.950 176.870 -0.396 0.000 1.125 392 L CA 0.401 55.141 54.840 -0.167 0.000 0.835 392 L CB 0.028 42.089 42.059 0.004 0.000 0.953 392 L HN 0.230 nan 8.230 nan 0.000 0.454 393 K N 0.106 120.299 120.400 -0.345 0.000 2.021 393 K HA -0.017 4.302 4.320 -0.000 0.000 0.205 393 K C 2.197 178.471 176.600 -0.543 0.000 1.047 393 K CA 1.642 57.717 56.287 -0.353 0.000 0.943 393 K CB -0.373 32.029 32.500 -0.164 0.000 0.725 393 K HN 0.323 nan 8.250 nan 0.000 0.439 394 S N 0.225 115.682 115.700 -0.405 0.000 2.558 394 S HA -0.034 4.436 4.470 -0.000 0.000 0.217 394 S C 0.196 174.666 174.600 -0.216 0.000 0.975 394 S CA -0.166 57.885 58.200 -0.249 0.000 0.912 394 S CB -0.529 62.583 63.200 -0.146 0.000 0.776 394 S HN 0.295 nan 8.310 nan 0.000 0.526 395 H N -0.168 118.800 119.070 -0.170 0.000 2.791 395 H HA -0.092 4.464 4.556 -0.000 0.000 0.302 395 H C -0.550 174.679 175.328 -0.165 0.000 1.198 395 H CA 1.107 57.080 56.048 -0.125 0.000 1.145 395 H CB -2.294 27.510 29.762 0.069 0.000 1.385 395 H HN 0.409 nan 8.280 nan 0.000 0.409 396 K N -0.250 119.922 120.400 -0.380 0.000 2.435 396 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 396 K C 0.309 176.743 176.600 -0.276 0.000 0.954 396 K CA -0.458 55.730 56.287 -0.164 0.000 0.820 396 K CB 3.016 35.466 32.500 -0.083 0.000 1.292 396 K HN 0.106 nan 8.250 nan 0.000 0.436 397 V N 2.733 122.680 119.914 0.055 0.000 2.673 397 V HA 0.143 4.263 4.120 -0.000 0.000 0.303 397 V C 0.971 177.057 176.094 -0.012 0.000 1.046 397 V CA 0.052 62.412 62.300 0.099 0.000 1.126 397 V CB 0.032 31.927 31.823 0.120 0.000 0.934 397 V HN 0.606 nan 8.190 nan 0.000 0.487 398 R N 3.085 123.586 120.500 0.001 0.000 2.679 398 R HA 0.134 4.474 4.340 -0.000 0.000 0.269 398 R C 0.851 177.167 176.300 0.027 0.000 1.076 398 R CA -0.331 55.766 56.100 -0.005 0.000 1.160 398 R CB 0.239 30.538 30.300 -0.002 0.000 1.054 398 R HN 0.649 nan 8.270 nan 0.000 0.507 399 N N 0.386 119.106 118.700 0.033 0.000 2.251 399 N HA -0.104 4.636 4.740 -0.000 0.000 0.181 399 N C -0.023 175.624 175.510 0.230 0.000 1.019 399 N CA 0.632 53.731 53.050 0.082 0.000 0.862 399 N CB 0.203 38.717 38.487 0.045 0.000 0.992 399 N HN 0.425 nan 8.380 nan 0.000 0.429 400 Q N 1.017 120.884 119.800 0.113 0.000 2.330 400 Q HA 0.046 4.386 4.340 -0.000 0.000 0.279 400 Q C -0.804 175.171 176.000 -0.042 0.000 1.024 400 Q CA -0.255 55.572 55.803 0.040 0.000 0.900 400 Q CB 0.456 29.179 28.738 -0.026 0.000 1.221 400 Q HN 0.170 nan 8.270 nan 0.000 0.396 401 L N 4.724 125.740 121.223 -0.345 0.000 2.276 401 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 401 L C -0.591 176.069 176.870 -0.350 0.000 1.061 401 L CA 0.420 54.809 54.840 -0.752 0.000 0.807 401 L CB 1.333 42.395 42.059 -1.662 0.000 1.177 401 L HN 0.818 nan 8.230 nan 0.000 0.429 402 T N 1.451 115.890 114.554 -0.191 0.000 2.887 402 T HA 0.670 5.020 4.350 -0.000 0.000 0.292 402 T C 0.935 175.709 174.700 0.123 0.000 1.087 402 T CA -0.297 61.821 62.100 0.031 0.000 1.009 402 T CB 1.355 70.296 68.868 0.121 0.000 1.203 402 T HN 0.703 nan 8.240 nan 0.000 0.518 403 A N 0.550 123.543 122.820 0.289 0.000 2.139 403 A HA 0.196 4.516 4.320 -0.000 0.000 0.221 403 A C 2.458 180.311 177.584 0.450 0.000 1.159 403 A CA 1.930 54.157 52.037 0.318 0.000 0.662 403 A CB -1.481 17.706 19.000 0.312 0.000 0.796 403 A HN 1.396 nan 8.150 nan 0.000 0.463 404 A N -0.216 122.882 122.820 0.464 0.000 2.076 404 A HA 0.153 4.473 4.320 -0.000 0.000 0.220 404 A C 2.306 180.090 177.584 0.333 0.000 1.160 404 A CA 1.682 53.927 52.037 0.346 0.000 0.653 404 A CB -0.759 18.131 19.000 -0.183 0.000 0.801 404 A HN 1.125 nan 8.150 nan 0.000 0.455 405 A N -0.880 122.079 122.820 0.232 0.000 2.178 405 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 405 A C 1.703 179.452 177.584 0.274 0.000 1.157 405 A CA 1.080 53.274 52.037 0.261 0.000 0.689 405 A CB -0.275 18.848 19.000 0.204 0.000 0.787 405 A HN 0.379 nan 8.150 nan 0.000 0.465 406 L N -2.002 119.375 121.223 0.256 0.000 2.509 406 L HA 0.099 4.439 4.340 -0.000 0.000 0.222 406 L C 1.801 178.749 176.870 0.130 0.000 1.123 406 L CA 0.915 55.849 54.840 0.157 0.000 0.856 406 L CB -1.560 40.544 42.059 0.076 0.000 0.985 406 L HN 0.393 nan 8.230 nan 0.000 0.456 407 F N 1.299 121.300 119.950 0.085 0.000 2.161 407 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 407 F C -0.148 175.673 175.800 0.036 0.000 1.089 407 F CA 1.560 59.637 58.000 0.128 0.000 1.282 407 F CB -1.736 37.333 39.000 0.116 0.000 1.010 407 F HN 0.179 nan 8.300 nan 0.000 0.485 408 P HA -0.149 nan 4.420 nan 0.000 0.219 408 P C 1.587 178.809 177.300 -0.131 0.000 1.146 408 P CA 1.239 64.180 63.100 -0.265 0.000 0.808 408 P CB 0.025 31.166 31.700 -0.932 0.000 0.779 409 L N -2.651 118.543 121.223 -0.048 0.000 2.131 409 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 409 L C 2.421 179.425 176.870 0.224 0.000 1.087 409 L CA 1.467 56.359 54.840 0.087 0.000 0.767 409 L CB -1.674 40.401 42.059 0.028 0.000 0.917 409 L HN -0.059 nan 8.230 nan 0.000 0.441 410 Y N 0.534 120.838 120.300 0.007 0.000 2.207 410 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 410 Y C 2.176 178.101 175.900 0.042 0.000 1.156 410 Y CA 1.681 59.764 58.100 -0.028 0.000 1.182 410 Y CB -0.162 38.193 38.460 -0.175 0.000 0.979 410 Y HN 0.067 nan 8.280 nan 0.000 0.521 411 V N -2.522 117.400 119.914 0.012 0.000 3.647 411 V HA 0.199 4.319 4.120 -0.000 0.000 0.279 411 V C 0.454 176.628 176.094 0.134 0.000 1.314 411 V CA 0.648 62.950 62.300 0.004 0.000 1.125 411 V CB -0.739 31.186 31.823 0.170 0.000 0.907 411 V HN 0.528 nan 8.190 nan 0.000 0.434 412 N N 0.140 118.917 118.700 0.129 0.000 2.754 412 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 412 N C 0.865 176.435 175.510 0.101 0.000 1.093 412 N CA 1.109 54.262 53.050 0.172 0.000 0.699 412 N CB -1.249 37.289 38.487 0.085 0.000 1.016 412 N HN 0.836 nan 8.380 nan 0.000 0.552 413 A N -0.960 121.780 122.820 -0.133 0.000 2.115 413 A HA 0.516 4.836 4.320 -0.000 0.000 0.211 413 A C 1.200 178.634 177.584 -0.251 0.000 1.169 413 A CA 1.073 52.787 52.037 -0.538 0.000 0.787 413 A CB 0.277 18.720 19.000 -0.930 0.000 0.858 413 A HN 0.522 nan 8.150 nan 0.000 0.474 414 A N 0.224 122.971 122.820 -0.123 0.000 2.371 414 A HA 0.617 4.937 4.320 -0.000 0.000 0.257 414 A C 0.712 178.277 177.584 -0.032 0.000 1.089 414 A CA 0.130 52.106 52.037 -0.101 0.000 0.794 414 A CB -0.109 18.772 19.000 -0.199 0.000 1.029 414 A HN 1.230 nan 8.150 nan 0.000 0.488 415 A N 1.422 124.198 122.820 -0.073 0.000 2.462 415 A HA 0.321 4.641 4.320 -0.000 0.000 0.243 415 A C 1.137 178.679 177.584 -0.070 0.000 1.076 415 A CA 0.119 52.114 52.037 -0.069 0.000 0.773 415 A CB 0.042 18.945 19.000 -0.161 0.000 1.010 415 A HN 0.918 nan 8.150 nan 0.000 0.493 416 K N 0.658 121.094 120.400 0.060 0.000 2.074 416 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 416 K C 1.369 177.956 176.600 -0.022 0.000 1.048 416 K CA 1.969 58.317 56.287 0.102 0.000 0.926 416 K CB -0.136 32.458 32.500 0.157 0.000 0.713 416 K HN 0.921 nan 8.250 nan 0.000 0.444 417 D N 0.586 120.949 120.400 -0.061 0.000 2.144 417 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 417 D C 1.670 177.902 176.300 -0.114 0.000 0.978 417 D CA 1.216 55.173 54.000 -0.072 0.000 0.833 417 D CB -0.334 40.419 40.800 -0.078 0.000 0.961 417 D HN 0.148 nan 8.370 nan 0.000 0.470 418 R N 0.396 120.748 120.500 -0.247 0.000 2.115 418 R HA 0.179 4.519 4.340 -0.000 0.000 0.226 418 R C 2.479 178.741 176.300 -0.064 0.000 1.100 418 R CA 1.055 56.951 56.100 -0.339 0.000 0.980 418 R CB -0.270 29.509 30.300 -0.868 0.000 0.875 418 R HN 0.260 nan 8.270 nan 0.000 0.445 419 A N 1.712 124.429 122.820 -0.172 0.000 1.902 419 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 419 A C 1.675 179.231 177.584 -0.045 0.000 1.181 419 A CA 1.443 53.331 52.037 -0.249 0.000 0.623 419 A CB -0.413 18.096 19.000 -0.817 0.000 0.818 419 A HN 0.221 nan 8.150 nan 0.000 0.443 420 N N 0.300 118.994 118.700 -0.010 0.000 2.069 420 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 420 N C 1.587 177.152 175.510 0.091 0.000 1.031 420 N CA 1.680 54.761 53.050 0.050 0.000 0.852 420 N CB -0.389 38.126 38.487 0.047 0.000 1.018 420 N HN 0.564 nan 8.380 nan 0.000 0.423 421 K N -0.086 120.388 120.400 0.122 0.000 2.147 421 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 421 K C 1.795 178.540 176.600 0.243 0.000 1.049 421 K CA 0.809 57.215 56.287 0.199 0.000 0.936 421 K CB -0.058 32.624 32.500 0.303 0.000 0.722 421 K HN 0.124 nan 8.250 nan 0.000 0.446 422 M N 0.258 120.008 119.600 0.249 0.000 2.175 422 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 422 M C 2.344 178.744 176.300 0.167 0.000 1.063 422 M CA 1.187 56.641 55.300 0.256 0.000 1.119 422 M CB -1.024 31.744 32.600 0.281 0.000 1.377 422 M HN 0.135 nan 8.290 nan 0.000 0.415 423 A N -0.159 122.734 122.820 0.122 0.000 1.902 423 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 423 A C 2.317 179.956 177.584 0.092 0.000 1.181 423 A CA 2.336 54.427 52.037 0.090 0.000 0.623 423 A CB -1.108 17.937 19.000 0.075 0.000 0.818 423 A HN 0.481 nan 8.150 nan 0.000 0.443 424 T N 0.323 114.944 114.554 0.112 0.000 2.737 424 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 424 T C 2.251 177.036 174.700 0.142 0.000 1.038 424 T CA 1.564 63.729 62.100 0.109 0.000 1.144 424 T CB -0.509 68.429 68.868 0.117 0.000 0.866 424 T HN 0.599 nan 8.240 nan 0.000 0.434 425 A N 1.501 124.450 122.820 0.216 0.000 1.908 425 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 425 A C 2.562 180.249 177.584 0.172 0.000 1.181 425 A CA 2.175 54.390 52.037 0.296 0.000 0.627 425 A CB -1.342 17.875 19.000 0.361 0.000 0.818 425 A HN 0.481 nan 8.150 nan 0.000 0.445 426 T N 0.042 114.663 114.554 0.111 0.000 2.674 426 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 426 T C 2.139 176.859 174.700 0.033 0.000 1.039 426 T CA 1.818 63.953 62.100 0.059 0.000 1.150 426 T CB -0.283 68.614 68.868 0.050 0.000 0.864 426 T HN 0.469 nan 8.240 nan 0.000 0.427 427 K N 1.008 121.424 120.400 0.027 0.000 2.059 427 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 427 K C 2.823 179.407 176.600 -0.027 0.000 1.050 427 K CA 1.823 58.109 56.287 -0.001 0.000 0.927 427 K CB -1.381 31.123 32.500 0.008 0.000 0.714 427 K HN 0.567 nan 8.250 nan 0.000 0.447 428 T N -0.430 114.094 114.554 -0.051 0.000 2.857 428 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 428 T C 1.513 176.020 174.700 -0.321 0.000 1.048 428 T CA 1.226 63.201 62.100 -0.207 0.000 1.139 428 T CB -0.182 68.501 68.868 -0.308 0.000 0.874 428 T HN 0.470 nan 8.240 nan 0.000 0.455 429 H N -0.900 118.158 119.070 -0.019 0.000 2.927 429 H HA 0.391 4.947 4.556 -0.000 0.000 0.255 429 H C 1.791 177.086 175.328 -0.055 0.000 0.974 429 H CA 0.363 56.378 56.048 -0.054 0.000 1.199 429 H CB 0.622 30.296 29.762 -0.146 0.000 1.447 429 H HN 0.254 nan 8.280 nan 0.000 0.467 430 L N 0.334 121.592 121.223 0.058 0.000 2.547 430 L HA 0.123 4.463 4.340 -0.000 0.000 0.218 430 L C 0.411 177.291 176.870 0.017 0.000 1.048 430 L CA -0.114 54.743 54.840 0.027 0.000 0.859 430 L CB 0.405 42.472 42.059 0.014 0.000 1.128 430 L HN -0.020 nan 8.230 nan 0.000 0.483 431 L N 1.438 122.663 121.223 0.005 0.000 2.455 431 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 431 L C -0.223 176.668 176.870 0.036 0.000 1.174 431 L CA 0.909 55.743 54.840 -0.009 0.000 0.869 431 L CB 0.152 42.176 42.059 -0.058 0.000 1.130 431 L HN 0.105 nan 8.230 nan 0.000 0.474 432 Q N 5.039 124.893 119.800 0.089 0.000 2.544 432 Q HA 0.431 4.771 4.340 -0.000 0.000 0.291 432 Q C -2.111 174.061 176.000 0.288 0.000 1.068 432 Q CA -1.705 54.179 55.803 0.134 0.000 0.785 432 Q CB 1.376 30.166 28.738 0.085 0.000 1.481 432 Q HN 0.311 nan 8.270 nan 0.000 0.430 433 P HA -0.074 nan 4.420 nan 0.000 0.220 433 P C 0.728 178.059 177.300 0.051 0.000 1.148 433 P CA 1.414 64.563 63.100 0.083 0.000 0.803 433 P CB 0.248 31.940 31.700 -0.013 0.000 0.782 434 G N -2.197 106.669 108.800 0.111 0.000 3.233 434 G HA2 0.483 4.443 3.960 -0.000 0.000 0.234 434 G HA3 0.483 4.443 3.960 -0.000 0.000 0.234 434 G C 0.535 175.544 174.900 0.181 0.000 1.137 434 G CA 0.336 45.488 45.100 0.087 0.000 0.763 434 G HN 0.541 nan 8.290 nan 0.000 0.549 435 G N -0.562 108.387 108.800 0.248 0.000 2.293 435 G HA2 0.178 4.138 3.960 -0.000 0.000 0.282 435 G HA3 0.178 4.138 3.960 -0.000 0.000 0.282 435 G C -1.284 173.670 174.900 0.090 0.000 1.299 435 G CA -0.607 44.626 45.100 0.223 0.000 1.018 435 G HN 0.677 nan 8.290 nan 0.000 0.478 436 L N 1.305 122.528 121.223 0.000 0.000 2.361 436 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 436 L C 0.540 177.395 176.870 -0.026 0.000 1.113 436 L CA -0.676 54.146 54.840 -0.031 0.000 0.849 436 L CB 0.466 42.481 42.059 -0.072 0.000 1.155 436 L HN 0.606 nan 8.230 nan 0.000 0.452 437 N N 2.708 121.408 118.700 0.001 0.000 2.518 437 N HA 0.061 4.801 4.740 -0.000 0.000 0.266 437 N C 0.865 176.382 175.510 0.012 0.000 1.196 437 N CA 0.328 53.379 53.050 0.001 0.000 0.947 437 N CB 1.400 39.897 38.487 0.016 0.000 1.098 437 N HN 0.729 nan 8.380 nan 0.000 0.450 438 T N 0.159 114.715 114.554 0.003 0.000 2.777 438 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 438 T C 0.846 175.621 174.700 0.126 0.000 1.040 438 T CA 1.726 63.842 62.100 0.027 0.000 1.141 438 T CB -0.121 68.710 68.868 -0.062 0.000 0.868 438 T HN 0.812 nan 8.240 nan 0.000 0.444 439 T N -1.144 113.465 114.554 0.092 0.000 2.681 439 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 439 T C 0.260 174.982 174.700 0.035 0.000 1.157 439 T CA -0.237 61.910 62.100 0.078 0.000 1.025 439 T CB 1.594 70.525 68.868 0.105 0.000 1.441 439 T HN -0.015 nan 8.240 nan 0.000 0.504 440 S N -0.618 115.089 115.700 0.011 0.000 2.575 440 S HA 0.437 4.907 4.470 -0.000 0.000 0.237 440 S C 0.017 174.634 174.600 0.029 0.000 0.975 440 S CA -0.500 57.712 58.200 0.022 0.000 0.960 440 S CB -0.306 62.910 63.200 0.027 0.000 0.822 440 S HN 0.662 nan 8.310 nan 0.000 0.472 441 V N 1.959 121.896 119.914 0.037 0.000 2.370 441 V HA 0.677 4.797 4.120 -0.000 0.000 0.279 441 V C 0.413 176.539 176.094 0.053 0.000 1.029 441 V CA -0.657 61.670 62.300 0.044 0.000 0.870 441 V CB 0.803 32.654 31.823 0.047 0.000 0.984 441 V HN 0.470 nan 8.190 nan 0.000 0.451 442 K N 1.824 122.251 120.400 0.045 0.000 2.183 442 K HA 0.418 4.738 4.320 -0.000 0.000 0.272 442 K C 0.942 177.574 176.600 0.053 0.000 1.113 442 K CA 0.230 56.543 56.287 0.044 0.000 0.949 442 K CB 0.280 32.799 32.500 0.031 0.000 1.365 442 K HN 0.964 nan 8.250 nan 0.000 0.420 443 S N 0.236 115.980 115.700 0.072 0.000 2.503 443 S HA 0.335 4.805 4.470 -0.000 0.000 0.215 443 S C 1.802 176.451 174.600 0.082 0.000 1.003 443 S CA 0.796 59.045 58.200 0.081 0.000 0.910 443 S CB 0.117 63.383 63.200 0.111 0.000 0.790 443 S HN 1.891 nan 8.310 nan 0.000 0.514 444 G N 0.498 109.346 108.800 0.079 0.000 2.213 444 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.236 444 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.236 444 G C -0.016 174.953 174.900 0.115 0.000 0.991 444 G CA 0.034 45.181 45.100 0.078 0.000 0.629 444 G HN 0.505 nan 8.290 nan 0.000 0.517 445 Q N 0.038 119.934 119.800 0.161 0.000 2.212 445 Q HA 0.455 4.795 4.340 -0.000 0.000 0.238 445 Q C 1.429 177.568 176.000 0.231 0.000 0.955 445 Q CA -0.422 55.527 55.803 0.243 0.000 0.906 445 Q CB 0.621 29.561 28.738 0.337 0.000 1.215 445 Q HN 0.524 nan 8.270 nan 0.000 0.478 446 Q N 0.128 120.106 119.800 0.296 0.000 2.119 446 Q HA -0.107 4.232 4.340 -0.000 0.000 0.201 446 Q C -0.064 176.036 176.000 0.167 0.000 0.972 446 Q CA 1.176 57.134 55.803 0.259 0.000 0.847 446 Q CB 0.130 29.096 28.738 0.380 0.000 0.903 446 Q HN 0.487 nan 8.270 nan 0.000 0.433 447 W N 2.057 123.463 121.300 0.177 0.000 1.714 447 W HA 0.279 4.939 4.660 -0.000 0.000 0.363 447 W C -0.488 176.063 176.519 0.054 0.000 0.724 447 W CA -0.191 57.138 57.345 -0.028 0.000 1.804 447 W CB 0.419 29.706 29.460 -0.288 0.000 1.900 447 W HN -0.077 nan 8.180 nan 0.000 0.296 448 D N -0.558 119.926 120.400 0.139 0.000 2.755 448 D HA 0.279 4.919 4.640 -0.000 0.000 0.277 448 D C -0.667 175.665 176.300 0.055 0.000 1.261 448 D CA -0.704 53.369 54.000 0.123 0.000 0.759 448 D CB 1.234 42.120 40.800 0.143 0.000 1.279 448 D HN -0.032 nan 8.370 nan 0.000 0.420 449 A N 1.282 124.130 122.820 0.045 0.000 2.561 449 A HA 0.333 4.653 4.320 -0.000 0.000 0.234 449 A C -1.708 175.882 177.584 0.011 0.000 1.055 449 A CA -0.188 51.860 52.037 0.019 0.000 0.756 449 A CB -0.032 18.983 19.000 0.025 0.000 0.986 449 A HN 0.320 nan 8.150 nan 0.000 0.505 450 P HA 0.079 nan 4.420 nan 0.000 0.259 450 P C -0.652 176.604 177.300 -0.074 0.000 1.530 450 P CA -0.310 62.773 63.100 -0.029 0.000 1.022 450 P CB -0.059 31.626 31.700 -0.025 0.000 1.514 451 N N 0.975 119.609 118.700 -0.110 0.000 2.497 451 N HA 0.243 4.983 4.740 -0.000 0.000 0.271 451 N C 0.690 176.034 175.510 -0.276 0.000 1.142 451 N CA 0.381 53.276 53.050 -0.258 0.000 0.965 451 N CB 1.119 39.410 38.487 -0.326 0.000 1.077 451 N HN 0.077 nan 8.380 nan 0.000 0.462 452 G N 1.242 109.845 108.800 -0.329 0.000 2.416 452 G HA2 0.469 4.429 3.960 -0.000 0.000 0.324 452 G HA3 0.469 4.429 3.960 -0.000 0.000 0.324 452 G C -1.347 173.270 174.900 -0.472 0.000 1.194 452 G CA -0.607 44.343 45.100 -0.250 0.000 0.922 452 G HN 0.477 nan 8.290 nan 0.000 0.467 453 W N 1.937 122.957 121.300 -0.466 0.000 2.475 453 W HA 0.504 5.164 4.660 -0.000 0.000 0.317 453 W C 0.998 177.051 176.519 -0.775 0.000 1.046 453 W CA -0.347 56.614 57.345 -0.640 0.000 1.215 453 W CB 2.170 31.024 29.460 -1.010 0.000 1.335 453 W HN 0.756 nan 8.180 nan 0.000 0.471 454 A N 5.696 128.187 122.820 -0.549 0.000 1.896 454 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 454 A C -0.152 176.922 177.584 -0.850 0.000 1.206 454 A CA 2.251 53.853 52.037 -0.723 0.000 0.647 454 A CB -1.904 16.909 19.000 -0.311 0.000 0.828 454 A HN 0.509 nan 8.150 nan 0.000 0.455 455 P HA -0.157 nan 4.420 nan 0.000 0.216 455 P C 1.478 178.331 177.300 -0.746 0.000 1.150 455 P CA 1.235 63.365 63.100 -1.616 0.000 0.843 455 P CB -0.252 30.152 31.700 -2.160 0.000 0.787 456 L N -0.952 119.995 121.223 -0.461 0.000 2.179 456 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 456 L C 2.894 179.623 176.870 -0.235 0.000 1.096 456 L CA 0.983 55.724 54.840 -0.163 0.000 0.779 456 L CB -1.027 41.041 42.059 0.014 0.000 0.922 456 L HN -0.059 nan 8.230 nan 0.000 0.443 457 Q N -0.311 119.258 119.800 -0.386 0.000 2.061 457 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 457 Q C 1.993 177.893 176.000 -0.167 0.000 0.984 457 Q CA 1.895 57.476 55.803 -0.370 0.000 0.846 457 Q CB -0.694 27.581 28.738 -0.771 0.000 0.902 457 Q HN 0.670 nan 8.270 nan 0.000 0.421 458 W N 1.081 122.194 121.300 -0.312 0.000 2.409 458 W HA -0.115 4.545 4.660 -0.000 0.000 0.299 458 W C 1.824 178.274 176.519 -0.116 0.000 1.203 458 W CA 0.966 58.236 57.345 -0.125 0.000 1.298 458 W CB 0.200 29.668 29.460 0.013 0.000 1.127 458 W HN -0.069 nan 8.180 nan 0.000 0.528 459 V N 1.700 121.429 119.914 -0.309 0.000 2.343 459 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 459 V C 2.646 178.486 176.094 -0.424 0.000 1.051 459 V CA 2.266 64.136 62.300 -0.717 0.000 1.036 459 V CB -1.444 29.829 31.823 -0.917 0.000 0.654 459 V HN 0.266 nan 8.190 nan 0.000 0.451 460 A N -0.571 122.089 122.820 -0.267 0.000 1.873 460 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 460 A C 2.403 179.898 177.584 -0.147 0.000 1.186 460 A CA 2.354 54.303 52.037 -0.146 0.000 0.616 460 A CB -0.994 17.951 19.000 -0.091 0.000 0.823 460 A HN 0.481 nan 8.150 nan 0.000 0.442 461 T N 0.134 114.559 114.554 -0.216 0.000 2.652 461 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 461 T C 1.864 176.385 174.700 -0.298 0.000 1.039 461 T CA 1.619 63.579 62.100 -0.234 0.000 1.153 461 T CB -0.269 68.442 68.868 -0.262 0.000 0.863 461 T HN 0.461 nan 8.240 nan 0.000 0.428 462 E N 0.618 120.516 120.200 -0.503 0.000 2.072 462 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 462 E C 2.573 179.144 176.600 -0.049 0.000 0.985 462 E CA 1.141 57.334 56.400 -0.345 0.000 0.801 462 E CB -0.854 28.642 29.700 -0.341 0.000 0.750 462 E HN 0.565 nan 8.360 nan 0.000 0.452 463 G N 1.580 110.402 108.800 0.036 0.000 2.459 463 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 463 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 463 G C 1.778 176.773 174.900 0.158 0.000 1.183 463 G CA 0.845 46.027 45.100 0.136 0.000 0.776 463 G HN 0.175 nan 8.290 nan 0.000 0.552 464 L N -0.049 121.220 121.223 0.075 0.000 2.046 464 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 464 L C 3.211 180.148 176.870 0.110 0.000 1.077 464 L CA 1.108 56.008 54.840 0.099 0.000 0.747 464 L CB -0.436 41.650 42.059 0.045 0.000 0.896 464 L HN 0.186 nan 8.230 nan 0.000 0.432 465 Q N -0.026 119.799 119.800 0.040 0.000 2.135 465 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 465 Q C 1.976 177.986 176.000 0.016 0.000 0.981 465 Q CA 1.221 57.036 55.803 0.021 0.000 0.856 465 Q CB -0.497 28.227 28.738 -0.023 0.000 0.902 465 Q HN 0.531 nan 8.270 nan 0.000 0.425 466 N N -0.053 118.658 118.700 0.018 0.000 2.272 466 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 466 N C 0.473 175.793 175.510 -0.316 0.000 1.014 466 N CA 1.118 54.096 53.050 -0.121 0.000 0.870 466 N CB -0.148 38.280 38.487 -0.098 0.000 0.975 466 N HN 0.369 nan 8.380 nan 0.000 0.433 467 Y N -1.048 119.257 120.300 0.007 0.000 2.720 467 Y HA 0.350 4.900 4.550 -0.000 0.000 0.268 467 Y C 1.358 177.269 175.900 0.018 0.000 1.142 467 Y CA -0.337 57.772 58.100 0.015 0.000 1.193 467 Y CB 0.362 38.836 38.460 0.025 0.000 1.176 467 Y HN -0.005 nan 8.280 nan 0.000 0.542 468 G N 0.519 109.371 108.800 0.087 0.000 2.225 468 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 468 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 468 G C 0.299 175.247 174.900 0.080 0.000 1.024 468 G CA -0.006 45.134 45.100 0.067 0.000 0.784 468 G HN 0.336 nan 8.290 nan 0.000 0.507 469 Q N -0.060 119.798 119.800 0.097 0.000 3.207 469 Q HA 0.225 4.565 4.340 -0.000 0.000 0.335 469 Q C 1.626 177.662 176.000 0.060 0.000 1.374 469 Q CA -0.025 55.826 55.803 0.079 0.000 1.023 469 Q CB 0.478 29.268 28.738 0.087 0.000 1.576 469 Q HN 0.427 nan 8.270 nan 0.000 0.515 470 K N 0.504 120.937 120.400 0.056 0.000 2.057 470 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 470 K C 2.345 178.980 176.600 0.060 0.000 1.049 470 K CA 1.590 57.911 56.287 0.056 0.000 0.931 470 K CB -0.491 32.043 32.500 0.058 0.000 0.714 470 K HN 0.762 nan 8.250 nan 0.000 0.440 471 E N 0.594 120.825 120.200 0.051 0.000 2.038 471 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 471 E C 2.209 178.831 176.600 0.037 0.000 1.000 471 E CA 1.978 58.405 56.400 0.046 0.000 0.803 471 E CB -1.156 28.563 29.700 0.033 0.000 0.750 471 E HN 0.297 nan 8.360 nan 0.000 0.448 472 V N 1.021 120.951 119.914 0.027 0.000 2.427 472 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 472 V C 2.947 179.044 176.094 0.006 0.000 1.051 472 V CA 1.707 64.010 62.300 0.006 0.000 1.048 472 V CB -0.912 30.918 31.823 0.011 0.000 0.666 472 V HN 0.682 nan 8.190 nan 0.000 0.456 473 A N -0.425 122.409 122.820 0.023 0.000 1.883 473 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 473 A C 2.173 179.790 177.584 0.056 0.000 1.186 473 A CA 2.556 54.603 52.037 0.017 0.000 0.624 473 A CB -0.563 18.445 19.000 0.013 0.000 0.822 473 A HN 0.435 nan 8.150 nan 0.000 0.444 474 M N -0.248 119.415 119.600 0.105 0.000 2.175 474 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 474 M C 1.243 177.709 176.300 0.278 0.000 1.063 474 M CA 1.522 56.956 55.300 0.223 0.000 1.119 474 M CB -0.596 32.151 32.600 0.245 0.000 1.377 474 M HN 0.376 nan 8.290 nan 0.000 0.415 475 D N -0.214 120.254 120.400 0.113 0.000 2.117 475 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 475 D C 2.055 178.279 176.300 -0.127 0.000 0.987 475 D CA 1.382 55.364 54.000 -0.030 0.000 0.829 475 D CB -0.282 40.405 40.800 -0.189 0.000 0.961 475 D HN 0.366 nan 8.370 nan 0.000 0.460 476 I N 0.652 121.181 120.570 -0.069 0.000 2.163 476 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 476 I C 2.373 178.555 176.117 0.107 0.000 1.085 476 I CA 0.930 62.215 61.300 -0.025 0.000 1.347 476 I CB -0.160 37.819 38.000 -0.036 0.000 1.044 476 I HN -0.091 nan 8.210 nan 0.000 0.408 477 S N -0.340 115.434 115.700 0.124 0.000 2.356 477 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 477 S C 1.611 176.281 174.600 0.116 0.000 1.032 477 S CA 1.497 59.770 58.200 0.122 0.000 1.005 477 S CB -0.438 62.805 63.200 0.071 0.000 0.867 477 S HN 0.431 nan 8.310 nan 0.000 0.449 478 W N 1.406 122.783 121.300 0.128 0.000 2.381 478 W HA -0.009 4.651 4.660 -0.000 0.000 0.301 478 W C 2.447 179.057 176.519 0.151 0.000 1.205 478 W CA 0.924 58.345 57.345 0.127 0.000 1.285 478 W CB -0.575 28.971 29.460 0.145 0.000 1.133 478 W HN 0.483 nan 8.180 nan 0.000 0.521 479 H N -2.046 117.167 119.070 0.239 0.000 2.321 479 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 479 H C 2.039 177.402 175.328 0.058 0.000 1.087 479 H CA 1.560 57.685 56.048 0.129 0.000 1.319 479 H CB -0.593 29.238 29.762 0.115 0.000 1.379 479 H HN 0.100 nan 8.280 nan 0.000 0.501 480 F N 1.514 121.500 119.950 0.059 0.000 2.146 480 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 480 F C 2.283 177.952 175.800 -0.219 0.000 1.096 480 F CA 0.842 58.775 58.000 -0.113 0.000 1.275 480 F CB -0.508 38.422 39.000 -0.117 0.000 1.008 480 F HN -0.038 nan 8.300 nan 0.000 0.480 481 L N -0.482 120.649 121.223 -0.153 0.000 2.079 481 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 481 L C 2.320 178.970 176.870 -0.367 0.000 1.081 481 L CA 1.897 56.553 54.840 -0.308 0.000 0.752 481 L CB -1.033 40.876 42.059 -0.250 0.000 0.896 481 L HN 0.158 nan 8.230 nan 0.000 0.433 482 T N -0.955 113.437 114.554 -0.270 0.000 2.746 482 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 482 T C 1.753 176.094 174.700 -0.599 0.000 1.039 482 T CA 1.360 63.217 62.100 -0.405 0.000 1.142 482 T CB -0.275 68.447 68.868 -0.243 0.000 0.866 482 T HN 0.257 nan 8.240 nan 0.000 0.444 483 N N 1.037 119.468 118.700 -0.448 0.000 2.069 483 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 483 N C 1.852 177.053 175.510 -0.515 0.000 1.031 483 N CA 1.015 53.821 53.050 -0.407 0.000 0.852 483 N CB -0.619 37.622 38.487 -0.410 0.000 1.018 483 N HN 0.203 nan 8.380 nan 0.000 0.423 484 V N 0.921 120.318 119.914 -0.861 0.000 2.255 484 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 484 V C 2.514 178.455 176.094 -0.254 0.000 1.051 484 V CA 2.015 63.876 62.300 -0.732 0.000 1.018 484 V CB -0.791 30.546 31.823 -0.811 0.000 0.641 484 V HN 0.363 nan 8.190 nan 0.000 0.445 485 Q N -0.510 119.138 119.800 -0.254 0.000 2.096 485 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 485 Q C 2.156 178.206 176.000 0.084 0.000 0.982 485 Q CA 1.970 57.733 55.803 -0.066 0.000 0.850 485 Q CB -0.313 28.359 28.738 -0.110 0.000 0.901 485 Q HN 0.745 nan 8.270 nan 0.000 0.422 486 H N -1.111 117.938 119.070 -0.035 0.000 2.353 486 H HA -0.044 4.511 4.556 -0.000 0.000 0.300 486 H C 2.016 177.341 175.328 -0.005 0.000 1.090 486 H CA 1.866 57.901 56.048 -0.021 0.000 1.327 486 H CB -0.644 29.098 29.762 -0.034 0.000 1.383 486 H HN 0.285 nan 8.280 nan 0.000 0.508 487 T N 0.633 115.276 114.554 0.149 0.000 2.821 487 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 487 T C 1.825 176.575 174.700 0.083 0.000 1.046 487 T CA 1.075 63.246 62.100 0.118 0.000 1.139 487 T CB -0.424 68.569 68.868 0.208 0.000 0.871 487 T HN 0.331 nan 8.240 nan 0.000 0.454 488 Y N 2.640 122.930 120.300 -0.015 0.000 2.097 488 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 488 Y C 2.053 177.912 175.900 -0.068 0.000 1.152 488 Y CA 1.469 59.523 58.100 -0.077 0.000 1.136 488 Y CB -0.541 37.855 38.460 -0.107 0.000 0.975 488 Y HN 0.158 nan 8.280 nan 0.000 0.498 489 D N -0.181 120.140 120.400 -0.132 0.000 2.116 489 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 489 D C 2.539 178.723 176.300 -0.194 0.000 0.998 489 D CA 2.372 56.265 54.000 -0.179 0.000 0.836 489 D CB -0.505 40.282 40.800 -0.021 0.000 0.951 489 D HN 0.467 nan 8.370 nan 0.000 0.449 490 R N 0.830 121.258 120.500 -0.120 0.000 2.075 490 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 490 R C 2.096 178.320 176.300 -0.126 0.000 1.114 490 R CA 1.591 57.627 56.100 -0.106 0.000 0.972 490 R CB -0.991 29.270 30.300 -0.066 0.000 0.869 490 R HN 0.213 nan 8.270 nan 0.000 0.437 491 E N -1.498 118.623 120.200 -0.131 0.000 2.473 491 E HA 0.166 4.516 4.350 -0.000 0.000 0.204 491 E C -0.300 176.201 176.600 -0.164 0.000 0.994 491 E CA -0.131 56.201 56.400 -0.114 0.000 0.945 491 E CB 0.941 30.605 29.700 -0.059 0.000 0.990 491 E HN 0.256 nan 8.360 nan 0.000 0.493 492 K N 0.572 120.769 120.400 -0.337 0.000 3.192 492 K HA -0.188 4.132 4.320 -0.000 0.000 0.278 492 K C -0.873 175.618 176.600 -0.182 0.000 1.164 492 K CA 1.166 57.158 56.287 -0.491 0.000 0.816 492 K CB -2.047 30.278 32.500 -0.292 0.000 1.256 492 K HN 0.405 nan 8.250 nan 0.000 0.497 493 K N -1.413 118.988 120.400 0.002 0.000 2.499 493 K HA 0.686 5.006 4.320 -0.000 0.000 0.277 493 K C -0.938 175.775 176.600 0.188 0.000 1.025 493 K CA -1.247 55.116 56.287 0.127 0.000 0.900 493 K CB 1.408 33.980 32.500 0.120 0.000 1.494 493 K HN -0.096 nan 8.250 nan 0.000 0.442 494 L N 0.916 122.263 121.223 0.208 0.000 2.342 494 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 494 L C -0.297 176.682 176.870 0.181 0.000 1.008 494 L CA -0.721 54.252 54.840 0.222 0.000 0.818 494 L CB 1.930 44.123 42.059 0.222 0.000 1.296 494 L HN 0.657 nan 8.230 nan 0.000 0.427 495 V N -1.354 118.596 119.914 0.060 0.000 3.164 495 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 495 V C 0.816 176.746 176.094 -0.274 0.000 1.188 495 V CA -0.447 61.759 62.300 -0.157 0.000 1.058 495 V CB 1.674 33.264 31.823 -0.387 0.000 1.110 495 V HN 0.885 nan 8.190 nan 0.000 0.453 496 E N 1.072 120.887 120.200 -0.642 0.000 2.152 496 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 496 E C 0.464 176.813 176.600 -0.419 0.000 0.983 496 E CA 1.036 56.903 56.400 -0.888 0.000 0.818 496 E CB 0.056 29.023 29.700 -1.222 0.000 0.758 496 E HN 0.829 nan 8.360 nan 0.000 0.467 497 K N -1.137 118.813 120.400 -0.750 0.000 2.548 497 K HA 0.441 4.761 4.320 -0.000 0.000 0.282 497 K C -1.786 174.298 176.600 -0.861 0.000 1.006 497 K CA -0.945 54.750 56.287 -0.987 0.000 0.892 497 K CB 1.250 32.623 32.500 -1.878 0.000 1.499 497 K HN -0.049 nan 8.250 nan 0.000 0.433 498 Y N -0.125 119.895 120.300 -0.467 0.000 2.492 498 Y HA 0.204 4.754 4.550 -0.000 0.000 0.346 498 Y C -0.835 174.915 175.900 -0.251 0.000 0.997 498 Y CA -0.901 57.033 58.100 -0.277 0.000 1.025 498 Y CB 2.187 40.535 38.460 -0.186 0.000 1.263 498 Y HN 0.668 nan 8.280 nan 0.000 0.454 499 D N 2.375 122.734 120.400 -0.070 0.000 2.346 499 D HA 0.058 4.698 4.640 -0.000 0.000 0.260 499 D C 0.882 177.188 176.300 0.009 0.000 1.252 499 D CA 0.362 54.328 54.000 -0.056 0.000 0.895 499 D CB 1.516 42.281 40.800 -0.058 0.000 1.097 499 D HN 0.527 nan 8.370 nan 0.000 0.489 500 V N 1.923 121.842 119.914 0.008 0.000 3.623 500 V HA -0.048 4.072 4.120 -0.000 0.000 0.271 500 V C 1.776 177.893 176.094 0.039 0.000 1.248 500 V CA 1.041 63.368 62.300 0.045 0.000 1.156 500 V CB -0.526 31.332 31.823 0.058 0.000 0.870 500 V HN 0.484 nan 8.190 nan 0.000 0.453 501 S N 0.077 115.788 115.700 0.018 0.000 2.453 501 S HA 0.278 4.748 4.470 -0.000 0.000 0.231 501 S C 1.029 175.639 174.600 0.016 0.000 1.005 501 S CA 1.024 59.234 58.200 0.018 0.000 0.949 501 S CB -0.813 62.392 63.200 0.007 0.000 0.774 501 S HN 1.141 nan 8.310 nan 0.000 0.510 502 T N 1.017 115.580 114.554 0.015 0.000 2.883 502 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 502 T C -0.058 174.657 174.700 0.025 0.000 1.117 502 T CA -0.420 61.688 62.100 0.014 0.000 1.006 502 T CB 1.432 nan 68.868 nan 0.000 1.191 502 T HN 0.293 nan 8.240 nan 0.000 0.508 513 P HA 0.274 nan 4.420 nan 0.000 0.274 513 P C -0.792 176.557 177.300 0.083 0.000 1.256 513 P CA -0.569 62.562 63.100 0.052 0.000 0.795 513 P CB 1.097 32.833 31.700 0.061 0.000 1.038 514 L N 1.345 122.563 121.223 -0.008 0.000 2.559 514 L HA 0.014 4.354 4.340 -0.000 0.000 0.274 514 L C 0.233 177.130 176.870 0.045 0.000 1.205 514 L CA 0.743 55.566 54.840 -0.029 0.000 0.907 514 L CB -0.328 41.660 42.059 -0.118 0.000 1.153 514 L HN 0.209 nan 8.230 nan 0.000 0.490 515 Q N 3.330 123.186 119.800 0.095 0.000 2.214 515 Q HA 0.390 4.730 4.340 -0.000 0.000 0.251 515 Q C -0.793 175.273 176.000 0.110 0.000 0.936 515 Q CA -0.563 55.332 55.803 0.152 0.000 0.894 515 Q CB 1.825 30.763 28.738 0.333 0.000 1.252 515 Q HN 0.803 nan 8.270 nan 0.000 0.448 516 D N -1.702 118.831 120.400 0.222 0.000 2.450 516 D HA 0.769 5.409 4.640 -0.000 0.000 0.238 516 D C 0.427 176.960 176.300 0.387 0.000 1.020 516 D CA -0.404 53.745 54.000 0.248 0.000 1.010 516 D CB 1.673 42.559 40.800 0.144 0.000 1.342 516 D HN 0.561 nan 8.370 nan 0.000 0.530 517 G N -0.909 108.091 108.800 0.332 0.000 2.313 517 G HA2 0.122 4.082 3.960 -0.000 0.000 0.098 517 G HA3 0.122 4.082 3.960 -0.000 0.000 0.098 517 G C -1.307 173.702 174.900 0.182 0.000 1.736 517 G CA -0.388 44.840 45.100 0.213 0.000 1.073 517 G HN 0.602 nan 8.290 nan 0.000 0.293 518 F N 2.069 122.059 119.950 0.067 0.000 2.585 518 F HA 0.573 5.100 4.527 -0.000 0.000 0.319 518 F C 1.227 177.099 175.800 0.120 0.000 1.165 518 F CA 0.438 58.495 58.000 0.096 0.000 0.949 518 F CB 1.705 40.791 39.000 0.144 0.000 1.218 518 F HN 0.713 nan 8.300 nan 0.000 0.453 519 G N 5.155 113.740 108.800 -0.359 0.000 2.808 519 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.225 519 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.225 519 G C 1.080 176.119 174.900 0.230 0.000 1.210 519 G CA 1.819 46.875 45.100 -0.073 0.000 0.777 519 G HN 0.909 nan 8.290 nan 0.000 0.640 520 W N 0.810 122.186 121.300 0.127 0.000 2.467 520 W HA 0.211 4.871 4.660 -0.000 0.000 0.275 520 W C 2.091 178.708 176.519 0.163 0.000 1.239 520 W CA 1.344 58.774 57.345 0.143 0.000 1.266 520 W CB -1.433 28.049 29.460 0.036 0.000 1.112 520 W HN 0.133 nan 8.180 nan 0.000 0.576 521 T N 2.265 117.264 114.554 0.742 0.000 2.674 521 T HA -0.248 4.102 4.350 -0.000 0.000 0.265 521 T C 1.576 176.445 174.700 0.281 0.000 1.039 521 T CA 2.170 64.564 62.100 0.491 0.000 1.150 521 T CB -0.505 68.702 68.868 0.565 0.000 0.864 521 T HN 0.095 nan 8.240 nan 0.000 0.427 522 N N 1.205 120.043 118.700 0.230 0.000 2.061 522 N HA -0.070 4.670 4.740 -0.000 0.000 0.193 522 N C 2.120 177.703 175.510 0.122 0.000 1.030 522 N CA 1.509 54.601 53.050 0.070 0.000 0.856 522 N CB -1.049 37.363 38.487 -0.124 0.000 1.023 522 N HN 0.489 nan 8.380 nan 0.000 0.424 523 G N 0.534 109.477 108.800 0.239 0.000 2.421 523 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 523 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 523 G C 1.650 176.524 174.900 -0.043 0.000 1.171 523 G CA 0.856 46.052 45.100 0.160 0.000 0.775 523 G HN 0.224 nan 8.290 nan 0.000 0.543 524 V N 0.881 120.780 119.914 -0.025 0.000 2.427 524 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 524 V C 3.132 179.173 176.094 -0.089 0.000 1.051 524 V CA 2.233 64.441 62.300 -0.154 0.000 1.048 524 V CB -0.743 31.055 31.823 -0.043 0.000 0.666 524 V HN 0.371 nan 8.190 nan 0.000 0.456 525 T N 0.442 114.998 114.554 0.003 0.000 2.746 525 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 525 T C 1.876 176.528 174.700 -0.081 0.000 1.039 525 T CA 1.452 63.534 62.100 -0.029 0.000 1.142 525 T CB -0.257 68.577 68.868 -0.057 0.000 0.866 525 T HN 0.305 nan 8.240 nan 0.000 0.444 526 L N 0.508 121.684 121.223 -0.077 0.000 2.046 526 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 526 L C 2.760 179.558 176.870 -0.120 0.000 1.077 526 L CA 1.122 55.916 54.840 -0.077 0.000 0.747 526 L CB -0.477 41.571 42.059 -0.019 0.000 0.896 526 L HN 0.112 nan 8.230 nan 0.000 0.432 527 K N -0.195 120.065 120.400 -0.232 0.000 2.057 527 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 527 K C 2.026 178.568 176.600 -0.097 0.000 1.049 527 K CA 1.516 57.610 56.287 -0.321 0.000 0.931 527 K CB -0.313 31.591 32.500 -0.993 0.000 0.714 527 K HN 0.355 nan 8.250 nan 0.000 0.440 528 M N 0.397 119.966 119.600 -0.052 0.000 2.123 528 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 528 M C 2.278 178.540 176.300 -0.064 0.000 1.069 528 M CA 1.059 56.397 55.300 0.063 0.000 1.133 528 M CB -0.330 32.322 32.600 0.086 0.000 1.356 528 M HN 0.006 nan 8.290 nan 0.000 0.415 529 L N 0.404 121.562 121.223 -0.109 0.000 2.010 529 L HA -0.333 4.007 4.340 -0.000 0.000 0.219 529 L C 1.984 178.797 176.870 -0.094 0.000 1.077 529 L CA 1.458 56.214 54.840 -0.140 0.000 0.773 529 L CB -0.820 41.170 42.059 -0.116 0.000 0.892 529 L HN 0.325 nan 8.230 nan 0.000 0.436 530 D N -0.466 119.908 120.400 -0.044 0.000 2.178 530 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 530 D C 2.243 178.557 176.300 0.023 0.000 0.980 530 D CA 0.890 54.888 54.000 -0.004 0.000 0.842 530 D CB -0.095 40.715 40.800 0.016 0.000 0.948 530 D HN 0.277 nan 8.370 nan 0.000 0.472 531 L N 0.701 121.950 121.223 0.043 0.000 2.056 531 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 531 L C 2.169 179.061 176.870 0.036 0.000 1.078 531 L CA 0.904 55.792 54.840 0.080 0.000 0.749 531 L CB -0.116 42.031 42.059 0.145 0.000 0.901 531 L HN 0.075 nan 8.230 nan 0.000 0.433 532 I N -4.059 116.468 120.570 -0.073 0.000 3.578 532 I HA 0.043 4.213 4.170 -0.000 0.000 0.295 532 I C 0.493 176.628 176.117 0.030 0.000 1.280 532 I CA -0.213 61.018 61.300 -0.115 0.000 1.347 532 I CB -0.265 37.291 38.000 -0.739 0.000 1.051 532 I HN 0.037 nan 8.210 nan 0.000 0.460 533 c N 1.152 119.760 118.600 0.013 0.000 2.614 533 c HA 0.605 5.175 4.570 -0.000 0.000 0.320 533 c C -2.261 171.868 174.090 0.065 0.000 1.200 533 c CA -1.129 55.237 56.329 0.061 0.000 1.700 533 c CB 1.419 43.943 42.510 0.024 0.000 2.275 533 c HN 0.161 nan 8.230 nan 0.000 0.492 534 P HA 0.115 nan 4.420 nan 0.000 0.269 534 P C 0.534 177.865 177.300 0.051 0.000 1.215 534 P CA 0.003 63.142 63.100 0.064 0.000 0.780 534 P CB 0.553 32.290 31.700 0.061 0.000 0.898 535 K N 2.022 122.452 120.400 0.050 0.000 2.147 535 K HA -0.203 4.116 4.320 -0.000 0.000 0.205 535 K C 1.863 178.486 176.600 0.039 0.000 1.049 535 K CA 1.966 58.280 56.287 0.045 0.000 0.936 535 K CB -0.109 32.419 32.500 0.048 0.000 0.722 535 K HN 0.518 nan 8.250 nan 0.000 0.446 536 E N 0.625 120.848 120.200 0.039 0.000 2.385 536 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 536 E C 0.135 176.755 176.600 0.033 0.000 1.013 536 E CA 0.437 56.858 56.400 0.034 0.000 0.866 536 E CB -0.042 nan 29.700 nan 0.000 0.832 536 E HN 0.589 nan 8.360 nan 0.000 0.500 537 Q N 0.986 120.807 119.800 0.036 0.000 3.244 537 Q HA 0.275 4.614 4.340 -0.000 0.000 0.249 537 Q C -2.677 173.343 176.000 0.034 0.000 0.951 537 Q CA -2.075 53.749 55.803 0.035 0.000 0.740 537 Q CB 1.919 30.680 28.738 0.039 0.000 1.334 537 Q HN 0.234 nan 8.270 nan 0.000 0.448 538 P HA 0.085 nan 4.420 nan 0.000 0.272 538 P C -0.361 176.946 177.300 0.012 0.000 1.223 538 P CA -0.254 62.856 63.100 0.017 0.000 0.784 538 P CB 0.895 32.603 31.700 0.013 0.000 0.923 539 c N 1.526 120.125 118.600 -0.002 0.000 2.364 539 c HA 0.301 4.871 4.570 -0.000 0.000 0.356 539 c C 1.465 175.541 174.090 -0.023 0.000 1.201 539 c CA -0.165 56.160 56.329 -0.007 0.000 2.227 539 c CB 0.414 42.914 42.510 -0.016 0.000 2.387 539 c HN 0.577 nan 8.230 nan 0.000 0.546 540 D N 0.348 120.738 120.400 -0.015 0.000 2.407 540 D HA 0.131 4.771 4.640 -0.000 0.000 0.208 540 D C 0.088 176.364 176.300 -0.041 0.000 1.083 540 D CA 0.672 54.657 54.000 -0.026 0.000 0.844 540 D CB 0.216 41.012 40.800 -0.006 0.000 0.967 540 D HN 0.542 nan 8.370 nan 0.000 0.506 541 N N -0.199 118.485 118.700 -0.027 0.000 2.357 541 N HA 0.235 4.975 4.740 -0.000 0.000 0.284 541 N C -0.724 174.762 175.510 -0.041 0.000 1.236 541 N CA -0.560 52.474 53.050 -0.027 0.000 0.774 541 N CB 2.973 41.476 38.487 0.027 0.000 1.534 541 N HN -0.299 nan 8.380 nan 0.000 0.478 542 V N 2.491 122.367 119.914 -0.063 0.000 2.529 542 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 542 V C -1.887 174.235 176.094 0.048 0.000 1.028 542 V CA -0.818 61.430 62.300 -0.086 0.000 1.074 542 V CB -0.038 31.706 31.823 -0.131 0.000 0.958 542 V HN 0.520 nan 8.190 nan 0.000 0.481 543 P HA 0.146 nan 4.420 nan 0.000 0.268 543 P C 0.538 178.001 177.300 0.273 0.000 1.204 543 P CA -0.007 63.224 63.100 0.218 0.000 0.768 543 P CB 0.848 32.742 31.700 0.323 0.000 0.842 544 A N 2.809 125.731 122.820 0.171 0.000 2.015 544 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 544 A C 0.856 178.504 177.584 0.107 0.000 1.163 544 A CA 1.425 53.551 52.037 0.147 0.000 0.646 544 A CB -0.602 18.462 19.000 0.106 0.000 0.806 544 A HN 0.533 nan 8.150 nan 0.000 0.448 545 T N -0.127 114.476 114.554 0.082 0.000 2.792 545 T HA 0.455 4.805 4.350 -0.000 0.000 0.280 545 T C 0.125 174.777 174.700 -0.081 0.000 0.990 545 T CA -0.605 61.489 62.100 -0.010 0.000 0.960 545 T CB 1.701 70.565 68.868 -0.007 0.000 0.939 545 T HN 0.501 nan 8.240 nan 0.000 0.439 546 R N 0.000 120.300 120.500 -0.334 0.000 2.786 546 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 546 R CA 0.000 55.614 56.100 -0.810 0.000 0.921 546 R CB 0.000 29.662 30.300 -1.064 0.000 0.687 546 R HN 0.000 nan 8.270 nan 0.000 0.535