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 3gzd_1_D DATA FIRST_RESID 31 DATA SEQUENCE KVYMDYNATT PLEPEVIQAM TKAMWEAWGN PSSPYSAGRK AKDIINAARE DATA SEQUENCE SLAKMIGGKP QDIIFTSGGT ESNNLVIHSV VKHFHANQTS XXXXXXXXXX DATA SEQUENCE XXGAKPHFIT SSVEHDSIRL PLEHLVEEQV AAVTFVPVSK VSGQTEVDDI DATA SEQUENCE LAAVRPTTRL VTIMLANNET GIVMPVPEIS QRIKALNQER VAAGLPPILV DATA SEQUENCE HTDAAQALGK QRVDVEDLGV DFLTIVGHKF YGPRIGALYI RGLGEFTPLY DATA SEQUENCE PMLFGGGQER NFRPGTENTP MIAGLGKAAE LVTQNCEAYE AHMRDVRDYL DATA SEQUENCE EERLEAEFGQ KRIHLNSQFP GTQRLPNTCN FSIRGPRLQG HVVLAQCRVL DATA SEQUENCE MASVGAAXHS XXXXQPSPVL LSYGVPFDVA RNALRLSVGR STTRAEVDLV DATA SEQUENCE VQDLKQAVAQ LED 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.655 176.600 0.091 0.000 0.988 31 K CA 0.000 56.328 56.287 0.068 0.000 0.838 31 K CB 0.000 32.536 32.500 0.061 0.000 1.064 32 V N 4.101 124.077 119.914 0.104 0.000 2.407 32 V HA 0.372 4.499 4.120 0.012 0.000 0.291 32 V C -1.043 175.144 176.094 0.156 0.000 1.018 32 V CA -0.868 61.513 62.300 0.135 0.000 0.842 32 V CB 1.272 33.166 31.823 0.119 0.000 0.996 32 V HN 0.733 nan 8.190 nan 0.000 0.426 33 Y N 5.865 126.181 120.300 0.027 0.000 2.359 33 Y HA 0.520 5.076 4.550 0.011 0.000 0.334 33 Y C 0.492 176.370 175.900 -0.036 0.000 1.058 33 Y CA -0.326 57.730 58.100 -0.073 0.000 1.244 33 Y CB 1.162 39.499 38.460 -0.205 0.000 1.187 33 Y HN 0.624 nan 8.280 nan 0.000 0.510 34 M N 5.869 125.218 119.600 -0.419 0.000 3.402 34 M HA 0.134 4.621 4.480 0.012 0.000 0.372 34 M C -0.801 175.208 176.300 -0.485 0.000 1.610 34 M CA 0.086 55.226 55.300 -0.266 0.000 0.650 34 M CB 0.553 33.140 32.600 -0.023 0.000 1.421 34 M HN 0.552 nan 8.290 nan 0.000 0.493 35 D N -0.870 118.833 120.400 -1.162 0.000 2.819 35 D HA 0.182 4.829 4.640 0.012 0.000 0.326 35 D C 0.604 176.627 176.300 -0.462 0.000 1.408 35 D CA -0.047 53.513 54.000 -0.734 0.000 0.811 35 D CB 0.302 40.710 40.800 -0.653 0.000 1.148 35 D HN 0.266 nan 8.370 nan 0.000 0.457 36 Y N -0.004 120.194 120.300 -0.169 0.000 2.333 36 Y HA -0.117 4.439 4.550 0.010 0.000 0.290 36 Y C 1.966 177.874 175.900 0.014 0.000 1.144 36 Y CA 0.809 58.945 58.100 0.060 0.000 1.228 36 Y CB -0.085 38.426 38.460 0.084 0.000 0.985 36 Y HN 0.102 nan 8.280 nan 0.000 0.542 37 N N -0.104 118.668 118.700 0.121 0.000 2.289 37 N HA -0.140 4.607 4.740 0.012 0.000 0.184 37 N C 1.885 177.420 175.510 0.043 0.000 1.016 37 N CA 1.148 54.239 53.050 0.068 0.000 0.872 37 N CB -0.440 38.081 38.487 0.057 0.000 0.973 37 N HN 0.396 nan 8.380 nan 0.000 0.433 38 A N -1.186 121.661 122.820 0.045 0.000 1.872 38 A HA 0.081 4.408 4.320 0.012 0.000 0.214 38 A C 1.188 178.854 177.584 0.136 0.000 1.187 38 A CA 1.403 53.486 52.037 0.075 0.000 0.614 38 A CB -0.074 18.961 19.000 0.058 0.000 0.826 38 A HN 0.282 nan 8.150 nan 0.000 0.442 39 T N -2.333 112.310 114.554 0.148 0.000 2.770 39 T HA 0.477 4.834 4.350 0.012 0.000 0.323 39 T C -1.116 173.645 174.700 0.101 0.000 1.683 39 T CA 0.059 62.263 62.100 0.174 0.000 1.024 39 T CB 1.049 70.055 68.868 0.230 0.000 1.557 39 T HN 0.649 nan 8.240 nan 0.000 0.494 40 T N 1.724 116.260 114.554 -0.031 0.000 2.912 40 T HA 0.857 5.215 4.350 0.012 0.000 0.288 40 T C -2.687 171.874 174.700 -0.233 0.000 1.030 40 T CA -1.633 60.340 62.100 -0.211 0.000 1.020 40 T CB 1.561 69.981 68.868 -0.747 0.000 1.056 40 T HN 0.501 nan 8.240 nan 0.000 0.480 41 P HA 0.360 nan 4.420 nan 0.000 0.275 41 P C -0.630 176.675 177.300 0.008 0.000 1.266 41 P CA -0.735 62.311 63.100 -0.089 0.000 0.793 41 P CB 0.696 32.387 31.700 -0.015 0.000 1.074 42 L N 0.657 121.913 121.223 0.056 0.000 2.326 42 L HA 0.232 4.580 4.340 0.012 0.000 0.278 42 L C 1.255 178.225 176.870 0.167 0.000 1.092 42 L CA -0.578 54.324 54.840 0.104 0.000 0.810 42 L CB 0.200 42.288 42.059 0.049 0.000 1.153 42 L HN 0.295 nan 8.230 nan 0.000 0.439 43 E N 3.416 123.734 120.200 0.196 0.000 2.398 43 E HA 0.022 4.380 4.350 0.012 0.000 0.263 43 E C -1.625 175.024 176.600 0.082 0.000 1.046 43 E CA -1.365 55.108 56.400 0.122 0.000 0.908 43 E CB 0.941 30.689 29.700 0.081 0.000 0.963 43 E HN 0.346 nan 8.360 nan 0.000 0.431 44 P HA -0.182 nan 4.420 nan 0.000 0.216 44 P C 1.150 178.480 177.300 0.050 0.000 1.153 44 P CA 1.363 64.492 63.100 0.049 0.000 0.858 44 P CB 0.262 31.984 31.700 0.038 0.000 0.789 45 E N -0.676 119.554 120.200 0.051 0.000 2.208 45 E HA -0.099 4.258 4.350 0.012 0.000 0.193 45 E C 1.749 178.386 176.600 0.061 0.000 0.988 45 E CA 0.544 56.975 56.400 0.052 0.000 0.828 45 E CB -0.150 29.581 29.700 0.051 0.000 0.763 45 E HN -0.032 nan 8.360 nan 0.000 0.478 46 V N 1.083 121.039 119.914 0.069 0.000 2.307 46 V HA -0.261 3.866 4.120 0.012 0.000 0.245 46 V C 2.253 178.381 176.094 0.056 0.000 1.045 46 V CA 1.463 63.805 62.300 0.069 0.000 1.024 46 V CB -0.309 31.562 31.823 0.080 0.000 0.651 46 V HN 0.329 nan 8.190 nan 0.000 0.449 47 I N -0.028 120.575 120.570 0.054 0.000 2.226 47 I HA -0.296 3.881 4.170 0.012 0.000 0.245 47 I C 2.634 178.786 176.117 0.059 0.000 1.100 47 I CA 1.771 63.101 61.300 0.050 0.000 1.374 47 I CB -0.326 37.702 38.000 0.047 0.000 1.057 47 I HN 0.360 nan 8.210 nan 0.000 0.413 48 Q N 1.381 121.217 119.800 0.060 0.000 2.119 48 Q HA -0.134 4.213 4.340 0.012 0.000 0.201 48 Q C 2.130 178.173 176.000 0.072 0.000 0.972 48 Q CA 2.036 57.879 55.803 0.067 0.000 0.847 48 Q CB -0.300 28.471 28.738 0.055 0.000 0.903 48 Q HN 0.466 nan 8.270 nan 0.000 0.433 49 A N 0.318 123.176 122.820 0.063 0.000 1.908 49 A HA -0.194 4.133 4.320 0.012 0.000 0.218 49 A C 2.109 179.728 177.584 0.059 0.000 1.181 49 A CA 1.891 53.964 52.037 0.060 0.000 0.627 49 A CB -0.566 18.467 19.000 0.055 0.000 0.818 49 A HN 0.532 nan 8.150 nan 0.000 0.445 50 M N -0.448 119.184 119.600 0.052 0.000 2.156 50 M HA -0.096 4.392 4.480 0.012 0.000 0.264 50 M C 2.434 178.771 176.300 0.063 0.000 1.067 50 M CA 1.873 57.197 55.300 0.040 0.000 1.131 50 M CB -0.822 31.791 32.600 0.022 0.000 1.368 50 M HN 0.677 nan 8.290 nan 0.000 0.416 51 T N -1.154 113.458 114.554 0.097 0.000 2.821 51 T HA -0.127 4.230 4.350 0.012 0.000 0.267 51 T C 1.802 176.660 174.700 0.264 0.000 1.046 51 T CA 1.152 63.353 62.100 0.169 0.000 1.139 51 T CB -0.304 68.692 68.868 0.214 0.000 0.871 51 T HN 0.320 nan 8.240 nan 0.000 0.454 52 K N 1.441 121.959 120.400 0.196 0.000 2.026 52 K HA 0.013 4.340 4.320 0.012 0.000 0.208 52 K C 2.655 179.374 176.600 0.198 0.000 1.048 52 K CA 1.234 57.642 56.287 0.202 0.000 0.929 52 K CB -0.629 31.945 32.500 0.123 0.000 0.713 52 K HN 0.415 nan 8.250 nan 0.000 0.439 53 A N 1.039 123.936 122.820 0.129 0.000 1.933 53 A HA -0.188 4.139 4.320 0.012 0.000 0.218 53 A C 2.110 179.763 177.584 0.115 0.000 1.175 53 A CA 1.741 53.838 52.037 0.101 0.000 0.628 53 A CB -0.467 18.563 19.000 0.050 0.000 0.814 53 A HN 0.346 nan 8.150 nan 0.000 0.444 54 M N -2.385 117.256 119.600 0.069 0.000 2.117 54 M HA -0.203 4.284 4.480 0.012 0.000 0.262 54 M C 2.106 178.380 176.300 -0.044 0.000 1.065 54 M CA 1.672 56.943 55.300 -0.049 0.000 1.114 54 M CB -0.346 32.126 32.600 -0.212 0.000 1.361 54 M HN 0.670 nan 8.290 nan 0.000 0.408 55 W N 0.131 121.489 121.300 0.096 0.000 2.494 55 W HA -0.042 4.629 4.660 0.018 0.000 0.286 55 W C 2.172 178.824 176.519 0.221 0.000 1.218 55 W CA 0.681 58.086 57.345 0.101 0.000 1.313 55 W CB 0.093 29.587 29.460 0.057 0.000 1.105 55 W HN 0.185 nan 8.180 nan 0.000 0.561 56 E N -1.123 119.333 120.200 0.426 0.000 2.413 56 E HA 0.200 4.558 4.350 0.012 0.000 0.203 56 E C 0.756 177.497 176.600 0.235 0.000 0.957 56 E CA 0.278 56.878 56.400 0.333 0.000 0.950 56 E CB 0.573 30.399 29.700 0.211 0.000 0.957 56 E HN 0.030 nan 8.360 nan 0.000 0.497 57 A N 1.512 124.450 122.820 0.196 0.000 2.956 57 A HA 0.122 4.449 4.320 0.012 0.000 0.294 57 A C 0.507 178.107 177.584 0.027 0.000 0.993 57 A CA -0.746 51.312 52.037 0.034 0.000 1.032 57 A CB -0.714 18.308 19.000 0.037 0.000 1.129 57 A HN 0.417 nan 8.150 nan 0.000 0.505 58 W N -0.481 120.837 121.300 0.030 0.000 3.197 58 W HA 0.313 4.976 4.660 0.006 0.000 0.274 58 W C 0.294 176.829 176.519 0.027 0.000 1.297 58 W CA 0.118 57.467 57.345 0.007 0.000 1.662 58 W CB -0.748 28.705 29.460 -0.012 0.000 1.106 58 W HN 0.414 nan 8.180 nan 0.000 0.663 59 G N 2.376 110.821 108.800 -0.591 0.000 2.606 59 G HA2 -0.046 3.922 3.960 0.012 0.000 0.252 59 G HA3 -0.046 3.922 3.960 0.012 0.000 0.252 59 G C -0.232 174.583 174.900 -0.142 0.000 1.206 59 G CA -0.621 44.164 45.100 -0.525 0.000 0.861 59 G HN 0.033 nan 8.290 nan 0.000 0.561 60 N N 0.953 119.623 118.700 -0.050 0.000 2.447 60 N HA 0.078 4.826 4.740 0.012 0.000 0.263 60 N C -1.487 173.982 175.510 -0.068 0.000 1.226 60 N CA -1.362 51.675 53.050 -0.022 0.000 0.906 60 N CB 1.686 40.179 38.487 0.010 0.000 1.060 60 N HN -0.012 nan 8.380 nan 0.000 0.468 61 P HA 0.022 nan 4.420 nan 0.000 0.223 61 P C 0.641 177.897 177.300 -0.075 0.000 1.151 61 P CA 0.874 63.937 63.100 -0.062 0.000 0.787 61 P CB 0.349 32.028 31.700 -0.035 0.000 0.788 62 S N -1.522 114.136 115.700 -0.070 0.000 2.603 62 S HA 0.093 4.570 4.470 0.012 0.000 0.220 62 S C 0.875 175.394 174.600 -0.135 0.000 0.967 62 S CA 0.338 58.492 58.200 -0.076 0.000 0.920 62 S CB -0.371 62.801 63.200 -0.046 0.000 0.773 62 S HN 0.109 nan 8.310 nan 0.000 0.529 63 S N 2.859 118.435 115.700 -0.207 0.000 2.578 63 S HA 0.474 4.951 4.470 0.012 0.000 0.283 63 S C -2.727 171.544 174.600 -0.548 0.000 1.195 63 S CA -1.109 56.842 58.200 -0.416 0.000 1.050 63 S CB 1.198 64.085 63.200 -0.522 0.000 1.012 63 S HN 0.054 nan 8.310 nan 0.000 0.511 64 P HA 0.470 nan 4.420 nan 0.000 0.231 64 P C -1.476 175.541 177.300 -0.472 0.000 1.772 64 P CA -0.265 62.559 63.100 -0.459 0.000 1.167 64 P CB -0.199 31.354 31.700 -0.245 0.000 1.691 65 Y N -1.882 118.375 120.300 -0.072 0.000 2.960 65 Y HA 0.369 4.925 4.550 0.010 0.000 0.361 65 Y C 1.483 177.321 175.900 -0.104 0.000 1.318 65 Y CA -1.415 56.641 58.100 -0.073 0.000 1.103 65 Y CB -0.663 37.758 38.460 -0.065 0.000 1.650 65 Y HN -0.041 nan 8.280 nan 0.000 0.436 66 S N 0.637 116.428 115.700 0.152 0.000 2.377 66 S HA -0.278 4.199 4.470 0.012 0.000 0.224 66 S C 2.034 176.608 174.600 -0.043 0.000 1.042 66 S CA 3.184 61.404 58.200 0.033 0.000 1.086 66 S CB -0.944 62.264 63.200 0.014 0.000 0.995 66 S HN 1.151 nan 8.310 nan 0.000 0.428 67 A N 0.143 122.860 122.820 -0.173 0.000 1.972 67 A HA 0.142 4.469 4.320 0.012 0.000 0.219 67 A C 2.245 179.623 177.584 -0.344 0.000 1.169 67 A CA 1.832 53.595 52.037 -0.455 0.000 0.635 67 A CB -1.249 16.983 19.000 -1.279 0.000 0.810 67 A HN 0.695 nan 8.150 nan 0.000 0.446 68 G N -1.482 107.221 108.800 -0.162 0.000 2.595 68 G HA2 -0.007 3.960 3.960 0.012 0.000 0.213 68 G HA3 -0.007 3.960 3.960 0.012 0.000 0.213 68 G C 1.690 176.534 174.900 -0.094 0.000 1.141 68 G CA 0.350 45.374 45.100 -0.126 0.000 0.806 68 G HN 0.462 nan 8.290 nan 0.000 0.530 69 R N 0.531 120.994 120.500 -0.062 0.000 2.075 69 R HA 0.008 4.355 4.340 0.012 0.000 0.232 69 R C 2.504 178.785 176.300 -0.032 0.000 1.126 69 R CA 1.250 57.323 56.100 -0.044 0.000 0.963 69 R CB -0.175 30.113 30.300 -0.020 0.000 0.858 69 R HN 0.246 nan 8.270 nan 0.000 0.435 70 K N 0.270 120.650 120.400 -0.032 0.000 2.057 70 K HA -0.112 4.215 4.320 0.012 0.000 0.207 70 K C 2.134 178.722 176.600 -0.021 0.000 1.049 70 K CA 1.442 57.718 56.287 -0.018 0.000 0.931 70 K CB -0.158 32.335 32.500 -0.011 0.000 0.714 70 K HN 0.138 nan 8.250 nan 0.000 0.440 71 A N 1.797 124.589 122.820 -0.046 0.000 1.858 71 A HA -0.244 4.083 4.320 0.012 0.000 0.216 71 A C 2.091 179.657 177.584 -0.030 0.000 1.190 71 A CA 1.950 53.962 52.037 -0.042 0.000 0.617 71 A CB -0.431 18.531 19.000 -0.063 0.000 0.827 71 A HN 0.202 nan 8.150 nan 0.000 0.443 72 K N -0.178 120.203 120.400 -0.031 0.000 2.057 72 K HA -0.184 4.143 4.320 0.012 0.000 0.207 72 K C 1.361 177.964 176.600 0.006 0.000 1.049 72 K CA 1.860 58.139 56.287 -0.013 0.000 0.931 72 K CB -0.233 32.254 32.500 -0.022 0.000 0.714 72 K HN 0.395 nan 8.250 nan 0.000 0.440 73 D N 0.311 120.713 120.400 0.003 0.000 2.144 73 D HA -0.139 4.508 4.640 0.012 0.000 0.199 73 D C 1.742 178.057 176.300 0.025 0.000 0.984 73 D CA 0.881 54.890 54.000 0.016 0.000 0.834 73 D CB -0.074 40.734 40.800 0.013 0.000 0.955 73 D HN 0.183 nan 8.370 nan 0.000 0.465 74 I N 0.853 121.431 120.570 0.014 0.000 2.252 74 I HA -0.159 4.018 4.170 0.012 0.000 0.245 74 I C 2.465 178.591 176.117 0.016 0.000 1.102 74 I CA 0.477 61.785 61.300 0.015 0.000 1.385 74 I CB -0.892 37.108 38.000 -0.001 0.000 1.064 74 I HN 0.019 nan 8.210 nan 0.000 0.414 75 I N 0.716 121.288 120.570 0.005 0.000 2.179 75 I HA -0.315 3.862 4.170 0.012 0.000 0.242 75 I C 2.234 178.439 176.117 0.146 0.000 1.088 75 I CA 1.204 62.517 61.300 0.022 0.000 1.357 75 I CB -0.482 37.526 38.000 0.014 0.000 1.051 75 I HN 0.251 nan 8.210 nan 0.000 0.409 76 N N 1.229 119.995 118.700 0.111 0.000 2.069 76 N HA -0.167 4.580 4.740 0.012 0.000 0.191 76 N C 1.921 177.500 175.510 0.116 0.000 1.031 76 N CA 1.764 54.883 53.050 0.116 0.000 0.852 76 N CB -0.552 37.979 38.487 0.072 0.000 1.018 76 N HN 0.374 nan 8.380 nan 0.000 0.423 77 A N 0.973 123.848 122.820 0.092 0.000 1.908 77 A HA -0.011 4.316 4.320 0.012 0.000 0.218 77 A C 2.363 180.021 177.584 0.124 0.000 1.181 77 A CA 2.055 54.144 52.037 0.087 0.000 0.627 77 A CB -0.809 18.230 19.000 0.064 0.000 0.818 77 A HN 0.344 nan 8.150 nan 0.000 0.445 78 A N -0.680 122.235 122.820 0.158 0.000 1.930 78 A HA -0.118 4.209 4.320 0.012 0.000 0.217 78 A C 2.244 180.039 177.584 0.350 0.000 1.175 78 A CA 1.544 53.719 52.037 0.231 0.000 0.627 78 A CB -0.456 18.646 19.000 0.169 0.000 0.815 78 A HN 0.533 nan 8.150 nan 0.000 0.443 79 R N -0.156 120.573 120.500 0.382 0.000 2.081 79 R HA -0.144 4.203 4.340 0.012 0.000 0.235 79 R C 1.974 178.336 176.300 0.104 0.000 1.131 79 R CA 1.686 57.914 56.100 0.215 0.000 0.960 79 R CB -0.224 30.166 30.300 0.150 0.000 0.856 79 R HN 0.689 nan 8.270 nan 0.000 0.436 80 E N -0.403 119.860 120.200 0.105 0.000 2.110 80 E HA -0.140 4.217 4.350 0.012 0.000 0.193 80 E C 1.999 178.640 176.600 0.068 0.000 0.988 80 E CA 1.547 57.988 56.400 0.069 0.000 0.804 80 E CB 0.058 29.795 29.700 0.061 0.000 0.745 80 E HN 0.254 nan 8.360 nan 0.000 0.458 81 S N 0.815 116.573 115.700 0.096 0.000 2.368 81 S HA -0.106 4.372 4.470 0.012 0.000 0.225 81 S C 1.850 176.500 174.600 0.085 0.000 1.030 81 S CA 0.630 58.885 58.200 0.092 0.000 0.999 81 S CB -0.077 63.194 63.200 0.119 0.000 0.844 81 S HN 0.157 nan 8.310 nan 0.000 0.459 82 L N 1.451 122.741 121.223 0.112 0.000 2.017 82 L HA -0.064 4.283 4.340 0.012 0.000 0.208 82 L C 2.772 179.654 176.870 0.020 0.000 1.073 82 L CA 1.895 56.784 54.840 0.082 0.000 0.745 82 L CB -1.870 40.245 42.059 0.094 0.000 0.894 82 L HN 0.321 nan 8.230 nan 0.000 0.432 83 A N -0.155 122.676 122.820 0.018 0.000 1.908 83 A HA -0.241 4.086 4.320 0.012 0.000 0.218 83 A C 2.363 179.935 177.584 -0.020 0.000 1.181 83 A CA 1.753 53.792 52.037 0.002 0.000 0.627 83 A CB -0.395 18.616 19.000 0.018 0.000 0.818 83 A HN 0.355 nan 8.150 nan 0.000 0.445 84 K N -1.113 119.283 120.400 -0.006 0.000 2.097 84 K HA -0.103 4.225 4.320 0.012 0.000 0.206 84 K C 2.125 178.701 176.600 -0.040 0.000 1.049 84 K CA 1.537 57.813 56.287 -0.018 0.000 0.933 84 K CB -0.271 32.229 32.500 -0.001 0.000 0.717 84 K HN 0.628 nan 8.250 nan 0.000 0.442 85 M N 1.275 120.850 119.600 -0.042 0.000 2.202 85 M HA -0.131 4.356 4.480 0.012 0.000 0.262 85 M C 1.653 177.885 176.300 -0.113 0.000 1.063 85 M CA 1.677 56.929 55.300 -0.079 0.000 1.097 85 M CB -0.001 32.537 32.600 -0.104 0.000 1.382 85 M HN 0.199 nan 8.290 nan 0.000 0.413 86 I N -3.809 116.688 120.570 -0.121 0.000 3.976 86 I HA 0.434 4.611 4.170 0.012 0.000 0.337 86 I C 0.919 176.927 176.117 -0.183 0.000 1.359 86 I CA 0.309 61.505 61.300 -0.173 0.000 1.098 86 I CB -0.341 37.522 38.000 -0.229 0.000 1.027 86 I HN 0.390 nan 8.210 nan 0.000 0.394 87 G N 1.339 110.064 108.800 -0.124 0.000 2.221 87 G HA2 -0.159 3.808 3.960 0.012 0.000 0.265 87 G HA3 -0.159 3.808 3.960 0.012 0.000 0.265 87 G C 0.295 175.130 174.900 -0.107 0.000 1.041 87 G CA 0.085 45.121 45.100 -0.105 0.000 0.807 87 G HN 0.885 nan 8.290 nan 0.000 0.502 88 G N -1.251 107.494 108.800 -0.092 0.000 3.175 88 G HA2 0.758 4.725 3.960 0.012 0.000 0.255 88 G HA3 0.758 4.725 3.960 0.012 0.000 0.255 88 G C -0.593 174.319 174.900 0.020 0.000 1.352 88 G CA -0.804 44.282 45.100 -0.023 0.000 1.037 88 G HN 0.337 nan 8.290 nan 0.000 0.556 89 K N 0.435 120.872 120.400 0.063 0.000 2.208 89 K HA 0.457 4.784 4.320 0.012 0.000 0.247 89 K C -1.667 174.957 176.600 0.040 0.000 0.953 89 K CA -2.051 54.260 56.287 0.039 0.000 0.837 89 K CB 2.500 35.018 32.500 0.030 0.000 1.131 89 K HN 0.082 nan 8.250 nan 0.000 0.431 90 P HA -0.147 nan 4.420 nan 0.000 0.220 90 P C 0.322 177.620 177.300 -0.003 0.000 1.148 90 P CA 1.213 64.320 63.100 0.012 0.000 0.803 90 P CB 0.421 32.137 31.700 0.026 0.000 0.782 91 Q N 0.008 119.812 119.800 0.007 0.000 2.297 91 Q HA -0.129 4.218 4.340 0.012 0.000 0.208 91 Q C 1.250 177.224 176.000 -0.042 0.000 0.981 91 Q CA 1.304 57.108 55.803 0.000 0.000 0.876 91 Q CB -0.844 27.904 28.738 0.016 0.000 0.921 91 Q HN 0.301 nan 8.270 nan 0.000 0.446 92 D N -0.962 119.409 120.400 -0.049 0.000 2.328 92 D HA 0.076 4.723 4.640 0.012 0.000 0.221 92 D C -0.308 175.918 176.300 -0.123 0.000 1.072 92 D CA 0.175 54.097 54.000 -0.131 0.000 0.850 92 D CB 0.492 41.223 40.800 -0.115 0.000 0.922 92 D HN 0.130 nan 8.370 nan 0.000 0.516 93 I N 2.194 122.705 120.570 -0.098 0.000 2.378 93 I HA 0.342 4.520 4.170 0.012 0.000 0.291 93 I C 0.328 176.302 176.117 -0.238 0.000 0.992 93 I CA -1.006 60.204 61.300 -0.151 0.000 1.154 93 I CB 1.412 39.296 38.000 -0.193 0.000 1.315 93 I HN -0.131 nan 8.210 nan 0.000 0.448 94 I N 1.974 122.409 120.570 -0.224 0.000 2.530 94 I HA 0.568 4.746 4.170 0.012 0.000 0.297 94 I C -0.982 174.993 176.117 -0.238 0.000 1.011 94 I CA -0.697 60.487 61.300 -0.193 0.000 1.107 94 I CB 1.821 39.794 38.000 -0.044 0.000 1.285 94 I HN 0.146 nan 8.210 nan 0.000 0.436 95 F N 3.153 123.143 119.950 0.067 0.000 2.412 95 F HA 0.498 5.021 4.527 -0.006 0.000 0.348 95 F C 1.155 176.987 175.800 0.053 0.000 1.102 95 F CA 0.045 58.083 58.000 0.063 0.000 1.196 95 F CB 1.633 40.667 39.000 0.056 0.000 1.144 95 F HN 0.701 nan 8.300 nan 0.000 0.541 96 T N -2.456 112.246 114.554 0.248 0.000 2.864 96 T HA 0.290 4.647 4.350 0.012 0.000 0.289 96 T C 0.718 175.491 174.700 0.123 0.000 1.082 96 T CA -0.212 61.974 62.100 0.145 0.000 1.009 96 T CB 1.341 70.269 68.868 0.099 0.000 1.234 96 T HN 0.494 nan 8.240 nan 0.000 0.526 97 S N -0.878 114.867 115.700 0.075 0.000 2.561 97 S HA 0.506 4.983 4.470 0.012 0.000 0.225 97 S C 1.137 175.768 174.600 0.052 0.000 0.977 97 S CA 0.233 58.464 58.200 0.051 0.000 0.926 97 S CB -0.866 62.350 63.200 0.027 0.000 0.769 97 S HN 1.749 nan 8.310 nan 0.000 0.533 98 G N -0.849 107.993 108.800 0.071 0.000 2.341 98 G HA2 0.410 4.377 3.960 0.012 0.000 0.293 98 G HA3 0.410 4.377 3.960 0.012 0.000 0.293 98 G C 0.373 175.319 174.900 0.077 0.000 1.298 98 G CA -0.240 44.906 45.100 0.076 0.000 0.868 98 G HN 0.375 nan 8.290 nan 0.000 0.540 99 G N -0.901 107.945 108.800 0.076 0.000 2.402 99 G HA2 0.060 4.027 3.960 0.012 0.000 0.216 99 G HA3 0.060 4.027 3.960 0.012 0.000 0.216 99 G C 1.761 176.689 174.900 0.047 0.000 1.162 99 G CA 2.574 47.705 45.100 0.051 0.000 0.777 99 G HN 0.952 nan 8.290 nan 0.000 0.539 100 T N 0.423 115.009 114.554 0.054 0.000 2.652 100 T HA -0.137 4.220 4.350 0.012 0.000 0.267 100 T C 2.093 176.815 174.700 0.036 0.000 1.039 100 T CA 1.586 63.724 62.100 0.063 0.000 1.153 100 T CB -0.229 68.680 68.868 0.069 0.000 0.863 100 T HN 0.539 nan 8.240 nan 0.000 0.428 101 E N 0.614 120.831 120.200 0.028 0.000 2.058 101 E HA -0.154 4.203 4.350 0.012 0.000 0.194 101 E C 2.423 179.027 176.600 0.005 0.000 0.997 101 E CA 1.377 57.784 56.400 0.010 0.000 0.801 101 E CB -0.124 29.585 29.700 0.016 0.000 0.746 101 E HN 0.333 nan 8.360 nan 0.000 0.450 102 S N 0.877 116.593 115.700 0.027 0.000 2.359 102 S HA -0.168 4.309 4.470 0.012 0.000 0.224 102 S C 1.707 176.289 174.600 -0.029 0.000 1.035 102 S CA 1.356 59.570 58.200 0.024 0.000 1.018 102 S CB -0.406 62.839 63.200 0.075 0.000 0.876 102 S HN 0.325 nan 8.310 nan 0.000 0.448 103 N N 1.748 120.444 118.700 -0.005 0.000 2.120 103 N HA -0.003 4.745 4.740 0.012 0.000 0.188 103 N C 1.480 176.928 175.510 -0.104 0.000 1.024 103 N CA 0.859 53.876 53.050 -0.056 0.000 0.852 103 N CB -0.660 37.860 38.487 0.054 0.000 1.003 103 N HN 0.443 nan 8.380 nan 0.000 0.424 104 N N 0.486 119.156 118.700 -0.050 0.000 2.188 104 N HA -0.114 4.633 4.740 0.012 0.000 0.184 104 N C 1.677 177.161 175.510 -0.044 0.000 1.018 104 N CA 0.478 53.501 53.050 -0.046 0.000 0.858 104 N CB -0.063 38.405 38.487 -0.032 0.000 0.989 104 N HN 0.107 nan 8.380 nan 0.000 0.426 105 L N 1.468 122.657 121.223 -0.057 0.000 2.046 105 L HA -0.077 4.270 4.340 0.012 0.000 0.208 105 L C 2.106 178.933 176.870 -0.072 0.000 1.077 105 L CA 1.262 56.086 54.840 -0.027 0.000 0.747 105 L CB -0.597 41.445 42.059 -0.028 0.000 0.896 105 L HN -0.130 nan 8.230 nan 0.000 0.432 106 V N -0.104 119.656 119.914 -0.257 0.000 2.295 106 V HA -0.322 3.806 4.120 0.012 0.000 0.246 106 V C 2.524 178.429 176.094 -0.315 0.000 1.049 106 V CA 2.311 64.291 62.300 -0.534 0.000 1.024 106 V CB -0.459 30.834 31.823 -0.883 0.000 0.648 106 V HN 0.431 nan 8.190 nan 0.000 0.447 107 I N -0.577 119.883 120.570 -0.183 0.000 2.202 107 I HA -0.269 3.908 4.170 0.012 0.000 0.242 107 I C 2.535 178.676 176.117 0.041 0.000 1.091 107 I CA 2.015 63.279 61.300 -0.061 0.000 1.368 107 I CB -0.561 37.324 38.000 -0.190 0.000 1.058 107 I HN 0.428 nan 8.210 nan 0.000 0.410 108 H N 0.401 119.443 119.070 -0.047 0.000 2.289 108 H HA -0.231 4.339 4.556 0.023 0.000 0.296 108 H C 2.480 177.832 175.328 0.041 0.000 1.091 108 H CA 2.302 58.355 56.048 0.007 0.000 1.274 108 H CB -0.184 29.588 29.762 0.016 0.000 1.364 108 H HN 0.175 nan 8.280 nan 0.000 0.490 109 S N -1.046 114.678 115.700 0.040 0.000 2.359 109 S HA -0.160 4.317 4.470 0.012 0.000 0.224 109 S C 2.322 176.949 174.600 0.045 0.000 1.035 109 S CA 1.481 59.730 58.200 0.082 0.000 1.018 109 S CB -0.695 62.601 63.200 0.161 0.000 0.876 109 S HN 0.313 nan 8.310 nan 0.000 0.448 110 V N 1.392 121.342 119.914 0.059 0.000 2.343 110 V HA -0.131 3.996 4.120 0.012 0.000 0.247 110 V C 2.461 178.552 176.094 -0.005 0.000 1.051 110 V CA 1.815 64.166 62.300 0.086 0.000 1.036 110 V CB -0.728 31.135 31.823 0.067 0.000 0.654 110 V HN 0.425 nan 8.190 nan 0.000 0.451 111 V N -0.380 119.511 119.914 -0.038 0.000 2.295 111 V HA -0.206 3.921 4.120 0.012 0.000 0.246 111 V C 2.584 178.405 176.094 -0.455 0.000 1.049 111 V CA 1.712 63.875 62.300 -0.229 0.000 1.024 111 V CB -0.683 31.023 31.823 -0.195 0.000 0.648 111 V HN 0.454 nan 8.190 nan 0.000 0.447 112 K N -0.567 119.569 120.400 -0.440 0.000 2.147 112 K HA -0.188 4.139 4.320 0.012 0.000 0.205 112 K C 2.072 178.320 176.600 -0.586 0.000 1.049 112 K CA 1.578 57.578 56.287 -0.478 0.000 0.936 112 K CB -0.665 31.534 32.500 -0.502 0.000 0.722 112 K HN 0.706 nan 8.250 nan 0.000 0.446 113 H N -0.796 117.863 119.070 -0.685 0.000 2.326 113 H HA -0.110 4.453 4.556 0.012 0.000 0.301 113 H C 2.072 177.295 175.328 -0.177 0.000 1.081 113 H CA 1.207 56.940 56.048 -0.526 0.000 1.334 113 H CB -0.028 29.691 29.762 -0.071 0.000 1.385 113 H HN 0.105 nan 8.280 nan 0.000 0.504 114 F N 1.327 121.097 119.950 -0.301 0.000 2.065 114 F HA -0.265 4.269 4.527 0.011 0.000 0.298 114 F C 2.411 178.158 175.800 -0.089 0.000 1.112 114 F CA 2.187 60.036 58.000 -0.252 0.000 1.212 114 F CB -0.544 38.320 39.000 -0.225 0.000 0.975 114 F HN 0.290 nan 8.300 nan 0.000 0.476 115 H N -0.911 118.198 119.070 0.065 0.000 2.319 115 H HA -0.141 4.423 4.556 0.012 0.000 0.299 115 H C 2.373 177.644 175.328 -0.095 0.000 1.092 115 H CA 0.640 56.687 56.048 -0.003 0.000 1.302 115 H CB -0.358 29.414 29.762 0.016 0.000 1.373 115 H HN 0.401 nan 8.280 nan 0.000 0.497 116 A N 1.484 124.315 122.820 0.019 0.000 1.908 116 A HA -0.240 4.087 4.320 0.012 0.000 0.218 116 A C 2.089 179.667 177.584 -0.010 0.000 1.181 116 A CA 1.935 53.987 52.037 0.025 0.000 0.627 116 A CB -0.348 18.700 19.000 0.079 0.000 0.818 116 A HN 0.400 nan 8.150 nan 0.000 0.445 117 N N -0.217 118.421 118.700 -0.103 0.000 2.188 117 N HA -0.123 4.624 4.740 0.012 0.000 0.184 117 N C 1.848 177.238 175.510 -0.200 0.000 1.018 117 N CA 1.432 54.383 53.050 -0.164 0.000 0.858 117 N CB -0.383 37.926 38.487 -0.298 0.000 0.989 117 N HN 0.467 nan 8.380 nan 0.000 0.426 118 Q N 0.433 120.069 119.800 -0.273 0.000 1.993 118 Q HA -0.007 4.340 4.340 0.012 0.000 0.202 118 Q C 1.941 177.879 176.000 -0.103 0.000 0.984 118 Q CA 1.220 56.895 55.803 -0.213 0.000 0.837 118 Q CB -1.391 27.227 28.738 -0.199 0.000 0.902 118 Q HN 0.307 nan 8.270 nan 0.000 0.423 119 T N 1.148 115.662 114.554 -0.065 0.000 2.882 119 T HA -0.124 4.233 4.350 0.012 0.000 0.268 119 T C 1.115 175.799 174.700 -0.026 0.000 1.104 119 T CA 1.266 63.346 62.100 -0.033 0.000 1.118 119 T CB -0.161 68.702 68.868 -0.008 0.000 0.831 119 T HN 0.235 nan 8.240 nan 0.000 0.529 134 A N 0.732 123.633 122.820 0.136 0.000 2.498 134 A HA 0.652 4.979 4.320 0.012 0.000 0.239 134 A C 0.375 178.121 177.584 0.271 0.000 1.068 134 A CA 0.468 52.629 52.037 0.208 0.000 0.766 134 A CB 0.450 19.622 19.000 0.287 0.000 1.003 134 A HN 0.355 nan 8.150 nan 0.000 0.497 135 K N 2.532 122.950 120.400 0.029 0.000 2.385 135 K HA 0.550 4.877 4.320 0.012 0.000 0.248 135 K C -2.866 173.257 176.600 -0.795 0.000 0.955 135 K CA -1.936 54.185 56.287 -0.276 0.000 0.816 135 K CB 2.154 34.587 32.500 -0.111 0.000 1.250 135 K HN 0.497 nan 8.250 nan 0.000 0.434 136 P HA 0.013 nan 4.420 nan 0.000 0.274 136 P C -1.234 175.828 177.300 -0.397 0.000 1.231 136 P CA 0.019 62.463 63.100 -1.094 0.000 0.790 136 P CB 0.748 31.864 31.700 -0.974 0.000 0.951 137 H N 1.624 120.431 119.070 -0.438 0.000 2.524 137 H HA 0.481 5.045 4.556 0.013 0.000 0.353 137 H C -1.406 173.688 175.328 -0.390 0.000 1.136 137 H CA -0.715 55.188 56.048 -0.240 0.000 1.193 137 H CB 0.841 30.512 29.762 -0.152 0.000 1.558 137 H HN 0.193 nan 8.280 nan 0.000 0.515 138 F N 3.621 123.140 119.950 -0.720 0.000 2.532 138 F HA 0.450 4.984 4.527 0.013 0.000 0.321 138 F C -0.091 175.238 175.800 -0.785 0.000 1.089 138 F CA -0.738 56.912 58.000 -0.583 0.000 0.926 138 F CB 1.728 40.504 39.000 -0.374 0.000 1.168 138 F HN 0.326 nan 8.300 nan 0.000 0.459 139 I N 1.952 122.340 120.570 -0.303 0.000 2.406 139 I HA 0.531 4.708 4.170 0.012 0.000 0.290 139 I C -0.104 175.948 176.117 -0.108 0.000 0.999 139 I CA -0.222 60.948 61.300 -0.217 0.000 1.124 139 I CB 2.121 40.054 38.000 -0.110 0.000 1.289 139 I HN 0.602 nan 8.210 nan 0.000 0.441 140 T N 2.963 117.435 114.554 -0.136 0.000 2.696 140 T HA 0.523 4.880 4.350 0.012 0.000 0.291 140 T C -0.594 174.115 174.700 0.015 0.000 1.095 140 T CA -0.410 61.662 62.100 -0.046 0.000 1.026 140 T CB 1.693 70.527 68.868 -0.057 0.000 1.390 140 T HN 0.676 nan 8.240 nan 0.000 0.513 141 S N 0.127 115.874 115.700 0.079 0.000 2.713 141 S HA 0.433 4.910 4.470 0.012 0.000 0.283 141 S C 1.250 175.951 174.600 0.169 0.000 1.161 141 S CA 0.192 58.442 58.200 0.084 0.000 0.999 141 S CB 1.199 64.417 63.200 0.030 0.000 1.039 141 S HN 0.953 nan 8.310 nan 0.000 0.548 142 S N -0.379 115.372 115.700 0.085 0.000 2.603 142 S HA 0.031 4.508 4.470 0.012 0.000 0.220 142 S C 1.011 175.601 174.600 -0.016 0.000 0.967 142 S CA 0.254 58.484 58.200 0.048 0.000 0.920 142 S CB -0.808 62.380 63.200 -0.021 0.000 0.773 142 S HN 1.489 nan 8.310 nan 0.000 0.529 143 V N -2.395 117.513 119.914 -0.009 0.000 3.078 143 V HA 0.421 4.548 4.120 0.012 0.000 0.344 143 V C -0.150 175.998 176.094 0.089 0.000 1.409 143 V CA -0.794 61.510 62.300 0.007 0.000 1.146 143 V CB -0.245 31.523 31.823 -0.092 0.000 1.126 143 V HN 0.096 nan 8.190 nan 0.000 0.513 144 E N 1.467 121.733 120.200 0.110 0.000 2.408 144 E HA 0.135 4.492 4.350 0.012 0.000 0.259 144 E C 0.128 176.827 176.600 0.164 0.000 1.110 144 E CA -0.008 56.481 56.400 0.148 0.000 0.929 144 E CB 0.527 30.327 29.700 0.167 0.000 0.971 144 E HN 0.630 nan 8.360 nan 0.000 0.438 145 H N 1.659 120.785 119.070 0.094 0.000 2.913 145 H HA -0.079 4.483 4.556 0.010 0.000 0.365 145 H C 0.323 175.703 175.328 0.086 0.000 1.155 145 H CA 0.115 56.212 56.048 0.083 0.000 1.417 145 H CB 0.852 30.655 29.762 0.067 0.000 1.386 145 H HN 0.357 nan 8.280 nan 0.000 0.614 146 D N 1.457 121.605 120.400 -0.421 0.000 2.190 146 D HA -0.176 4.471 4.640 0.012 0.000 0.200 146 D C 1.960 178.266 176.300 0.009 0.000 0.992 146 D CA 1.846 55.736 54.000 -0.182 0.000 0.854 146 D CB -0.195 40.458 40.800 -0.244 0.000 0.936 146 D HN 0.559 nan 8.370 nan 0.000 0.462 147 S N -0.782 115.045 115.700 0.213 0.000 2.607 147 S HA 0.021 4.498 4.470 0.012 0.000 0.224 147 S C 1.600 176.287 174.600 0.146 0.000 0.969 147 S CA 0.052 58.377 58.200 0.210 0.000 0.927 147 S CB 0.147 63.513 63.200 0.276 0.000 0.772 147 S HN 0.106 nan 8.310 nan 0.000 0.533 148 I N 1.056 121.721 120.570 0.158 0.000 3.443 148 I HA 0.249 4.426 4.170 0.012 0.000 0.277 148 I C 2.614 178.797 176.117 0.111 0.000 1.169 148 I CA 0.274 61.642 61.300 0.114 0.000 1.419 148 I CB -0.885 37.210 38.000 0.158 0.000 1.331 148 I HN 0.314 nan 8.210 nan 0.000 0.458 149 R N 1.395 121.978 120.500 0.140 0.000 2.083 149 R HA -0.131 4.216 4.340 0.012 0.000 0.237 149 R C 2.311 178.684 176.300 0.121 0.000 1.137 149 R CA 1.551 57.755 56.100 0.173 0.000 0.951 149 R CB -0.160 30.183 30.300 0.071 0.000 0.851 149 R HN 0.238 nan 8.270 nan 0.000 0.434 150 L N 0.691 121.951 121.223 0.061 0.000 2.056 150 L HA -0.055 4.292 4.340 0.012 0.000 0.207 150 L C -0.684 176.220 176.870 0.058 0.000 1.078 150 L CA 0.811 55.677 54.840 0.044 0.000 0.749 150 L CB -1.202 40.867 42.059 0.016 0.000 0.901 150 L HN 0.263 nan 8.230 nan 0.000 0.433 151 P HA -0.176 nan 4.420 nan 0.000 0.217 151 P C 1.908 179.210 177.300 0.003 0.000 1.150 151 P CA 1.472 64.581 63.100 0.015 0.000 0.832 151 P CB 0.069 31.749 31.700 -0.033 0.000 0.787 152 L N -0.100 121.102 121.223 -0.036 0.000 2.017 152 L HA -0.152 4.195 4.340 0.012 0.000 0.208 152 L C 2.696 179.614 176.870 0.081 0.000 1.073 152 L CA 1.620 56.407 54.840 -0.089 0.000 0.745 152 L CB -1.071 40.927 42.059 -0.101 0.000 0.894 152 L HN -0.019 nan 8.230 nan 0.000 0.432 153 E N -0.794 119.521 120.200 0.192 0.000 2.118 153 E HA -0.304 4.053 4.350 0.012 0.000 0.195 153 E C 2.038 178.698 176.600 0.101 0.000 0.992 153 E CA 1.582 58.075 56.400 0.155 0.000 0.804 153 E CB -0.211 29.533 29.700 0.074 0.000 0.741 153 E HN 0.515 nan 8.360 nan 0.000 0.458 154 H N 0.756 119.833 119.070 0.011 0.000 2.353 154 H HA -0.049 4.517 4.556 0.017 0.000 0.300 154 H C 1.973 177.300 175.328 -0.001 0.000 1.090 154 H CA 1.404 57.453 56.048 0.002 0.000 1.327 154 H CB -0.137 29.623 29.762 -0.004 0.000 1.383 154 H HN 0.040 nan 8.280 nan 0.000 0.508 155 L N -0.536 120.649 121.223 -0.063 0.000 2.083 155 L HA -0.141 4.206 4.340 0.012 0.000 0.209 155 L C 2.466 179.280 176.870 -0.092 0.000 1.083 155 L CA 0.880 55.651 54.840 -0.114 0.000 0.752 155 L CB -0.321 41.677 42.059 -0.101 0.000 0.899 155 L HN 0.222 nan 8.230 nan 0.000 0.433 156 V N -0.178 119.712 119.914 -0.040 0.000 2.307 156 V HA -0.257 3.870 4.120 0.012 0.000 0.245 156 V C 2.322 178.398 176.094 -0.031 0.000 1.045 156 V CA 1.772 64.071 62.300 -0.001 0.000 1.024 156 V CB -0.501 31.363 31.823 0.068 0.000 0.651 156 V HN 0.424 nan 8.190 nan 0.000 0.449 157 E N -0.018 120.150 120.200 -0.054 0.000 2.097 157 E HA -0.222 4.135 4.350 0.012 0.000 0.196 157 E C 2.050 178.587 176.600 -0.105 0.000 1.000 157 E CA 1.383 57.742 56.400 -0.068 0.000 0.804 157 E CB -0.097 29.563 29.700 -0.067 0.000 0.740 157 E HN 0.552 nan 8.360 nan 0.000 0.454 158 E N 0.069 120.156 120.200 -0.188 0.000 2.489 158 E HA -0.036 4.321 4.350 0.012 0.000 0.193 158 E C -0.089 176.464 176.600 -0.079 0.000 1.057 158 E CA 0.147 56.447 56.400 -0.167 0.000 0.866 158 E CB 0.353 29.881 29.700 -0.286 0.000 0.916 158 E HN 0.286 nan 8.360 nan 0.000 0.500 159 Q N -0.740 119.027 119.800 -0.055 0.000 2.494 159 Q HA -0.167 4.180 4.340 0.012 0.000 0.272 159 Q C 0.859 176.859 176.000 -0.001 0.000 1.145 159 Q CA 0.457 56.248 55.803 -0.019 0.000 0.943 159 Q CB -2.171 26.561 28.738 -0.011 0.000 1.338 159 Q HN 0.126 nan 8.270 nan 0.000 0.492 160 V N -1.614 118.297 119.914 -0.006 0.000 2.825 160 V HA 0.287 4.414 4.120 0.012 0.000 0.246 160 V C 0.798 176.910 176.094 0.031 0.000 1.068 160 V CA 1.477 63.801 62.300 0.041 0.000 1.088 160 V CB 0.817 32.667 31.823 0.046 0.000 0.733 160 V HN 0.501 nan 8.190 nan 0.000 0.468 161 A N -0.616 122.212 122.820 0.013 0.000 2.594 161 A HA 0.887 5.214 4.320 0.012 0.000 0.291 161 A C -0.818 176.798 177.584 0.054 0.000 1.105 161 A CA -0.006 52.054 52.037 0.038 0.000 0.694 161 A CB 1.455 20.543 19.000 0.147 0.000 1.291 161 A HN 0.385 nan 8.150 nan 0.000 0.410 162 A N 0.115 122.994 122.820 0.098 0.000 2.312 162 A HA 0.751 5.078 4.320 0.012 0.000 0.326 162 A C -0.742 176.967 177.584 0.209 0.000 1.172 162 A CA -0.462 51.665 52.037 0.150 0.000 0.821 162 A CB 0.859 19.951 19.000 0.154 0.000 1.166 162 A HN 1.522 nan 8.150 nan 0.000 0.493 163 V N 1.315 121.295 119.914 0.110 0.000 2.760 163 V HA 0.497 4.625 4.120 0.012 0.000 0.309 163 V C -0.265 175.761 176.094 -0.112 0.000 1.077 163 V CA -0.520 61.701 62.300 -0.132 0.000 0.910 163 V CB 2.195 33.786 31.823 -0.387 0.000 1.008 163 V HN 0.916 nan 8.190 nan 0.000 0.424 164 T N 4.698 119.152 114.554 -0.166 0.000 2.758 164 T HA 0.579 4.937 4.350 0.012 0.000 0.285 164 T C -0.584 173.963 174.700 -0.256 0.000 0.981 164 T CA -0.017 62.048 62.100 -0.059 0.000 0.965 164 T CB 0.310 69.255 68.868 0.128 0.000 0.927 164 T HN 0.325 nan 8.240 nan 0.000 0.448 165 F N 2.696 122.666 119.950 0.033 0.000 2.368 165 F HA 0.328 4.861 4.527 0.009 0.000 0.362 165 F C 0.494 176.296 175.800 0.004 0.000 1.137 165 F CA -0.934 57.071 58.000 0.010 0.000 1.161 165 F CB 0.423 39.423 39.000 -0.001 0.000 1.265 165 F HN 0.221 nan 8.300 nan 0.000 0.530 166 V N 6.027 126.005 119.914 0.107 0.000 2.470 166 V HA 0.137 4.264 4.120 0.012 0.000 0.276 166 V C -1.818 174.300 176.094 0.041 0.000 1.040 166 V CA -1.651 60.686 62.300 0.061 0.000 1.008 166 V CB 0.301 32.141 31.823 0.028 0.000 0.990 166 V HN 0.448 nan 8.190 nan 0.000 0.477 167 P HA 0.166 nan 4.420 nan 0.000 0.271 167 P C -0.466 176.796 177.300 -0.062 0.000 1.233 167 P CA -0.123 62.966 63.100 -0.019 0.000 0.789 167 P CB 0.419 32.114 31.700 -0.007 0.000 0.951 168 V N -1.837 117.999 119.914 -0.130 0.000 2.539 168 V HA 0.450 4.577 4.120 0.012 0.000 0.292 168 V C 0.366 176.395 176.094 -0.108 0.000 1.045 168 V CA -0.736 61.457 62.300 -0.177 0.000 0.945 168 V CB 1.094 32.682 31.823 -0.392 0.000 0.993 168 V HN 0.561 nan 8.190 nan 0.000 0.464 169 S N 2.275 117.924 115.700 -0.085 0.000 2.533 169 S HA 0.144 4.621 4.470 0.012 0.000 0.282 169 S C 1.000 175.601 174.600 0.001 0.000 1.304 169 S CA 0.159 58.342 58.200 -0.029 0.000 1.063 169 S CB 0.577 63.765 63.200 -0.019 0.000 0.881 169 S HN 1.099 nan 8.310 nan 0.000 0.493 170 K N 4.319 124.769 120.400 0.083 0.000 2.439 170 K HA 0.017 4.344 4.320 0.012 0.000 0.197 170 K C 1.384 178.164 176.600 0.301 0.000 1.041 170 K CA 1.494 57.905 56.287 0.207 0.000 0.970 170 K CB -0.282 32.315 32.500 0.161 0.000 0.773 170 K HN 0.480 nan 8.250 nan 0.000 0.479 171 V N -0.356 119.675 119.914 0.195 0.000 2.575 171 V HA -0.009 4.118 4.120 0.012 0.000 0.242 171 V C 1.698 177.952 176.094 0.266 0.000 1.045 171 V CA 1.845 64.277 62.300 0.220 0.000 1.065 171 V CB -0.001 31.896 31.823 0.125 0.000 0.717 171 V HN 0.559 nan 8.190 nan 0.000 0.467 172 S N -0.655 115.101 115.700 0.093 0.000 2.502 172 S HA 0.308 4.785 4.470 0.012 0.000 0.215 172 S C 1.797 176.193 174.600 -0.339 0.000 1.009 172 S CA 0.882 59.084 58.200 0.004 0.000 0.908 172 S CB 0.451 63.643 63.200 -0.013 0.000 0.801 172 S HN 1.832 nan 8.310 nan 0.000 0.505 173 G N 0.948 109.357 108.800 -0.652 0.000 2.168 173 G HA2 -0.251 3.716 3.960 0.012 0.000 0.257 173 G HA3 -0.251 3.716 3.960 0.012 0.000 0.257 173 G C -0.197 174.509 174.900 -0.324 0.000 0.997 173 G CA 0.558 45.087 45.100 -0.952 0.000 0.708 173 G HN 0.647 nan 8.290 nan 0.000 0.520 174 Q N -0.206 119.470 119.800 -0.206 0.000 2.359 174 Q HA 0.597 4.944 4.340 0.012 0.000 0.275 174 Q C 0.238 176.179 176.000 -0.098 0.000 1.082 174 Q CA -0.306 55.431 55.803 -0.111 0.000 0.849 174 Q CB 1.431 30.132 28.738 -0.062 0.000 1.377 174 Q HN 0.400 nan 8.270 nan 0.000 0.452 175 T N -1.161 113.350 114.554 -0.072 0.000 2.799 175 T HA 0.171 4.529 4.350 0.012 0.000 0.296 175 T C 0.014 174.697 174.700 -0.028 0.000 0.947 175 T CA -0.609 61.462 62.100 -0.048 0.000 1.141 175 T CB 0.509 69.360 68.868 -0.029 0.000 0.891 175 T HN 0.408 nan 8.240 nan 0.000 0.533 176 E N 1.885 122.073 120.200 -0.021 0.000 2.366 176 E HA 0.156 4.513 4.350 0.012 0.000 0.266 176 E C 1.154 177.753 176.600 -0.001 0.000 1.015 176 E CA -0.017 56.378 56.400 -0.008 0.000 0.906 176 E CB 1.084 30.783 29.700 -0.003 0.000 0.979 176 E HN 0.593 nan 8.360 nan 0.000 0.443 177 V N 3.578 123.493 119.914 0.002 0.000 2.594 177 V HA -0.224 3.904 4.120 0.012 0.000 0.253 177 V C 0.942 177.042 176.094 0.009 0.000 1.069 177 V CA 2.029 64.332 62.300 0.006 0.000 1.082 177 V CB -0.196 31.631 31.823 0.006 0.000 0.680 177 V HN 0.640 nan 8.190 nan 0.000 0.469 178 D N 0.788 121.193 120.400 0.009 0.000 2.123 178 D HA -0.171 4.476 4.640 0.012 0.000 0.196 178 D C 1.893 178.201 176.300 0.013 0.000 0.992 178 D CA 1.930 55.937 54.000 0.011 0.000 0.833 178 D CB -0.405 40.401 40.800 0.010 0.000 0.954 178 D HN 0.547 nan 8.370 nan 0.000 0.455 179 D N -0.066 120.341 120.400 0.012 0.000 2.178 179 D HA -0.047 4.600 4.640 0.012 0.000 0.202 179 D C 2.289 178.601 176.300 0.020 0.000 0.974 179 D CA 0.249 54.259 54.000 0.015 0.000 0.841 179 D CB -0.141 40.667 40.800 0.012 0.000 0.953 179 D HN 0.285 nan 8.370 nan 0.000 0.478 180 I N 0.471 121.051 120.570 0.017 0.000 2.142 180 I HA -0.219 3.958 4.170 0.012 0.000 0.240 180 I C 2.225 178.359 176.117 0.028 0.000 1.078 180 I CA 0.570 61.882 61.300 0.021 0.000 1.343 180 I CB -0.055 37.954 38.000 0.015 0.000 1.046 180 I HN 0.024 nan 8.210 nan 0.000 0.405 181 L N 0.592 121.829 121.223 0.022 0.000 2.131 181 L HA -0.162 4.185 4.340 0.012 0.000 0.210 181 L C 2.759 179.643 176.870 0.025 0.000 1.092 181 L CA 1.933 56.786 54.840 0.023 0.000 0.759 181 L CB -1.537 40.532 42.059 0.017 0.000 0.903 181 L HN 0.257 nan 8.230 nan 0.000 0.435 182 A N -0.437 122.396 122.820 0.022 0.000 2.067 182 A HA -0.010 4.317 4.320 0.012 0.000 0.219 182 A C 2.303 179.902 177.584 0.025 0.000 1.158 182 A CA 1.308 53.357 52.037 0.020 0.000 0.661 182 A CB -0.345 18.665 19.000 0.017 0.000 0.801 182 A HN 0.372 nan 8.150 nan 0.000 0.452 183 A N -0.589 122.257 122.820 0.043 0.000 2.208 183 A HA 0.414 4.741 4.320 0.012 0.000 0.209 183 A C 0.837 178.482 177.584 0.102 0.000 1.161 183 A CA 0.083 52.164 52.037 0.073 0.000 0.782 183 A CB -0.419 18.641 19.000 0.100 0.000 0.816 183 A HN 0.219 nan 8.150 nan 0.000 0.477 184 V N 1.167 121.124 119.914 0.070 0.000 2.740 184 V HA 0.150 4.278 4.120 0.012 0.000 0.303 184 V C 0.605 176.701 176.094 0.003 0.000 1.054 184 V CA 0.362 62.703 62.300 0.069 0.000 1.106 184 V CB 0.398 32.248 31.823 0.045 0.000 0.957 184 V HN 0.573 nan 8.190 nan 0.000 0.486 185 R N 3.891 124.385 120.500 -0.011 0.000 2.888 185 R HA 0.384 4.731 4.340 0.012 0.000 0.266 185 R C -2.005 174.285 176.300 -0.016 0.000 1.020 185 R CA -1.806 54.248 56.100 -0.077 0.000 0.963 185 R CB 1.104 31.260 30.300 -0.239 0.000 1.197 185 R HN 0.313 nan 8.270 nan 0.000 0.481 186 P HA -0.185 nan 4.420 nan 0.000 0.216 186 P C 0.918 178.242 177.300 0.040 0.000 1.150 186 P CA 1.604 64.710 63.100 0.011 0.000 0.843 186 P CB 0.114 31.819 31.700 0.009 0.000 0.787 187 T N -6.123 108.453 114.554 0.037 0.000 3.129 187 T HA 0.075 4.433 4.350 0.012 0.000 0.251 187 T C 0.666 175.386 174.700 0.033 0.000 1.117 187 T CA -0.013 62.133 62.100 0.077 0.000 1.034 187 T CB -1.186 67.698 68.868 0.026 0.000 0.968 187 T HN -0.056 nan 8.240 nan 0.000 0.526 188 T N 3.088 117.683 114.554 0.068 0.000 2.902 188 T HA 0.227 4.584 4.350 0.012 0.000 0.301 188 T C 0.908 175.572 174.700 -0.059 0.000 1.012 188 T CA -0.373 61.766 62.100 0.066 0.000 1.151 188 T CB 0.787 69.751 68.868 0.159 0.000 0.946 188 T HN 0.152 nan 8.240 nan 0.000 0.542 189 R N 1.174 121.540 120.500 -0.222 0.000 2.507 189 R HA 0.330 4.677 4.340 0.012 0.000 0.230 189 R C -0.548 175.648 176.300 -0.174 0.000 0.897 189 R CA -0.145 55.844 56.100 -0.186 0.000 1.006 189 R CB 0.172 30.329 30.300 -0.239 0.000 1.341 189 R HN 0.462 nan 8.270 nan 0.000 0.604 190 L N 0.509 121.561 121.223 -0.286 0.000 2.493 190 L HA 0.455 4.802 4.340 0.012 0.000 0.265 190 L C -1.449 175.398 176.870 -0.039 0.000 0.954 190 L CA -0.729 54.052 54.840 -0.097 0.000 0.844 190 L CB 2.410 44.434 42.059 -0.057 0.000 1.302 190 L HN -0.271 nan 8.230 nan 0.000 0.405 191 V N 3.288 123.231 119.914 0.050 0.000 2.370 191 V HA 0.572 4.699 4.120 0.012 0.000 0.279 191 V C 0.034 176.208 176.094 0.133 0.000 1.029 191 V CA -0.337 61.997 62.300 0.058 0.000 0.870 191 V CB 1.484 33.333 31.823 0.043 0.000 0.984 191 V HN 0.827 nan 8.190 nan 0.000 0.451 192 T N 6.903 121.539 114.554 0.137 0.000 2.815 192 T HA 0.663 5.020 4.350 0.012 0.000 0.289 192 T C -0.961 173.804 174.700 0.108 0.000 1.000 192 T CA -0.402 61.817 62.100 0.198 0.000 0.958 192 T CB 0.137 69.198 68.868 0.323 0.000 0.944 192 T HN 0.365 nan 8.240 nan 0.000 0.442 193 I N 6.545 127.148 120.570 0.054 0.000 2.512 193 I HA 0.328 4.505 4.170 0.012 0.000 0.287 193 I C 0.463 176.577 176.117 -0.005 0.000 1.069 193 I CA -0.986 60.331 61.300 0.029 0.000 1.056 193 I CB 1.934 39.946 38.000 0.019 0.000 1.229 193 I HN 0.809 nan 8.210 nan 0.000 0.429 194 M N 4.550 124.163 119.600 0.021 0.000 2.248 194 M HA 0.173 4.661 4.480 0.012 0.000 0.337 194 M C 0.444 176.746 176.300 0.003 0.000 1.121 194 M CA 0.072 55.378 55.300 0.011 0.000 1.155 194 M CB 1.231 33.867 32.600 0.059 0.000 1.514 194 M HN 0.502 nan 8.290 nan 0.000 0.452 195 L N 3.357 124.572 121.223 -0.013 0.000 2.072 195 L HA 0.328 4.675 4.340 0.012 0.000 0.205 195 L C 0.514 177.393 176.870 0.014 0.000 1.079 195 L CA 1.843 56.677 54.840 -0.010 0.000 0.752 195 L CB -0.379 41.665 42.059 -0.025 0.000 0.906 195 L HN 0.942 nan 8.230 nan 0.000 0.436 196 A N -0.416 122.421 122.820 0.029 0.000 2.486 196 A HA 0.419 4.746 4.320 0.012 0.000 0.300 196 A C -0.825 176.803 177.584 0.074 0.000 1.048 196 A CA -0.685 51.381 52.037 0.050 0.000 0.696 196 A CB 0.586 19.611 19.000 0.041 0.000 1.278 196 A HN 0.217 nan 8.150 nan 0.000 0.405 197 N N 1.554 120.317 118.700 0.104 0.000 2.514 197 N HA -0.001 4.746 4.740 0.012 0.000 0.277 197 N C 0.410 175.987 175.510 0.112 0.000 1.126 197 N CA -0.193 52.942 53.050 0.141 0.000 0.978 197 N CB 0.887 39.518 38.487 0.239 0.000 1.106 197 N HN 0.756 nan 8.380 nan 0.000 0.461 198 N N 3.569 122.342 118.700 0.122 0.000 2.331 198 N HA -0.132 4.615 4.740 0.012 0.000 0.180 198 N C 0.570 176.130 175.510 0.083 0.000 1.019 198 N CA 1.249 54.358 53.050 0.099 0.000 0.881 198 N CB -0.036 38.523 38.487 0.121 0.000 0.972 198 N HN 0.653 nan 8.380 nan 0.000 0.435 199 E N -0.025 120.231 120.200 0.092 0.000 2.102 199 E HA -0.026 4.331 4.350 0.012 0.000 0.190 199 E C 1.527 178.130 176.600 0.005 0.000 0.971 199 E CA 1.526 57.961 56.400 0.058 0.000 0.821 199 E CB 0.090 29.841 29.700 0.085 0.000 0.777 199 E HN 0.633 nan 8.360 nan 0.000 0.460 200 T N -3.305 111.226 114.554 -0.038 0.000 3.023 200 T HA 0.247 4.604 4.350 0.012 0.000 0.249 200 T C 1.658 176.346 174.700 -0.020 0.000 1.050 200 T CA 0.651 62.687 62.100 -0.106 0.000 1.088 200 T CB 0.708 69.353 68.868 -0.372 0.000 0.946 200 T HN 0.263 nan 8.240 nan 0.000 0.480 201 G N 1.609 110.421 108.800 0.021 0.000 2.179 201 G HA2 -0.188 3.779 3.960 0.012 0.000 0.260 201 G HA3 -0.188 3.779 3.960 0.012 0.000 0.260 201 G C 0.091 175.022 174.900 0.051 0.000 0.977 201 G CA 0.010 45.137 45.100 0.044 0.000 0.641 201 G HN 0.569 nan 8.290 nan 0.000 0.533 202 I N 1.323 121.924 120.570 0.050 0.000 2.618 202 I HA 0.176 4.353 4.170 0.012 0.000 0.284 202 I C 1.161 177.321 176.117 0.070 0.000 1.146 202 I CA -0.021 61.319 61.300 0.067 0.000 1.425 202 I CB 1.034 39.079 38.000 0.075 0.000 1.383 202 I HN -0.092 nan 8.210 nan 0.000 0.562 203 V N 7.495 127.439 119.914 0.050 0.000 2.465 203 V HA 0.267 4.394 4.120 0.012 0.000 0.279 203 V C 0.645 176.756 176.094 0.027 0.000 1.045 203 V CA -0.658 61.664 62.300 0.037 0.000 0.938 203 V CB 1.486 33.326 31.823 0.027 0.000 0.986 203 V HN 0.568 nan 8.190 nan 0.000 0.467 204 M N 6.697 126.310 119.600 0.022 0.000 2.359 204 M HA 0.388 4.875 4.480 0.012 0.000 0.322 204 M C -2.208 174.094 176.300 0.003 0.000 1.166 204 M CA -2.609 52.698 55.300 0.011 0.000 1.067 204 M CB 1.122 33.729 32.600 0.011 0.000 1.523 204 M HN 0.319 nan 8.290 nan 0.000 0.467 205 P HA 0.154 nan 4.420 nan 0.000 0.220 205 P C 0.736 178.035 177.300 -0.001 0.000 1.806 205 P CA -0.035 63.064 63.100 -0.000 0.000 0.976 205 P CB -0.175 31.525 31.700 -0.000 0.000 1.952 206 V N 2.390 122.302 119.914 -0.004 0.000 2.343 206 V HA -0.135 3.992 4.120 0.012 0.000 0.247 206 V C -0.349 175.742 176.094 -0.006 0.000 1.051 206 V CA 2.139 64.436 62.300 -0.006 0.000 1.036 206 V CB -2.071 29.743 31.823 -0.015 0.000 0.654 206 V HN 0.313 nan 8.190 nan 0.000 0.451 207 P HA -0.192 nan 4.420 nan 0.000 0.215 207 P C 1.680 178.977 177.300 -0.005 0.000 1.153 207 P CA 1.592 64.685 63.100 -0.011 0.000 0.853 207 P CB 0.049 31.740 31.700 -0.014 0.000 0.788 208 E N -0.354 119.844 120.200 -0.002 0.000 2.072 208 E HA -0.150 4.207 4.350 0.012 0.000 0.191 208 E C 1.942 178.544 176.600 0.004 0.000 0.985 208 E CA 0.853 57.254 56.400 0.001 0.000 0.801 208 E CB -0.495 29.206 29.700 0.002 0.000 0.750 208 E HN 0.117 nan 8.360 nan 0.000 0.452 209 I N 0.811 121.384 120.570 0.005 0.000 2.127 209 I HA -0.307 3.870 4.170 0.012 0.000 0.241 209 I C 2.579 178.704 176.117 0.013 0.000 1.075 209 I CA 1.291 62.597 61.300 0.011 0.000 1.334 209 I CB -0.302 37.706 38.000 0.013 0.000 1.040 209 I HN 0.071 nan 8.210 nan 0.000 0.405 210 S N 0.000 115.707 115.700 0.012 0.000 2.370 210 S HA -0.291 4.186 4.470 0.012 0.000 0.226 210 S C 1.937 176.542 174.600 0.007 0.000 1.033 210 S CA 1.536 59.743 58.200 0.013 0.000 1.011 210 S CB -0.448 62.757 63.200 0.008 0.000 0.852 210 S HN 0.499 nan 8.310 nan 0.000 0.457 211 Q N 1.052 120.854 119.800 0.003 0.000 2.030 211 Q HA -0.172 4.175 4.340 0.012 0.000 0.204 211 Q C 2.176 178.179 176.000 0.004 0.000 0.986 211 Q CA 1.230 57.034 55.803 0.001 0.000 0.843 211 Q CB -0.120 28.617 28.738 -0.001 0.000 0.904 211 Q HN 0.385 nan 8.270 nan 0.000 0.420 212 R N 0.066 120.570 120.500 0.007 0.000 2.092 212 R HA -0.042 4.305 4.340 0.012 0.000 0.231 212 R C 2.355 178.662 176.300 0.012 0.000 1.119 212 R CA 0.681 56.786 56.100 0.009 0.000 0.970 212 R CB -0.334 29.971 30.300 0.009 0.000 0.864 212 R HN 0.379 nan 8.270 nan 0.000 0.440 213 I N 1.304 121.883 120.570 0.015 0.000 2.286 213 I HA -0.235 3.942 4.170 0.012 0.000 0.248 213 I C 2.403 178.530 176.117 0.017 0.000 1.115 213 I CA 1.206 62.517 61.300 0.019 0.000 1.392 213 I CB -0.717 37.298 38.000 0.025 0.000 1.065 213 I HN 0.166 nan 8.210 nan 0.000 0.418 214 K N 1.138 121.545 120.400 0.013 0.000 2.097 214 K HA -0.121 4.206 4.320 0.012 0.000 0.205 214 K C 2.180 178.786 176.600 0.010 0.000 1.050 214 K CA 1.379 57.672 56.287 0.010 0.000 0.938 214 K CB 0.070 32.572 32.500 0.003 0.000 0.718 214 K HN 0.228 nan 8.250 nan 0.000 0.442 215 A N 1.393 124.219 122.820 0.009 0.000 1.930 215 A HA -0.110 4.217 4.320 0.012 0.000 0.217 215 A C 2.066 179.656 177.584 0.010 0.000 1.175 215 A CA 0.955 52.997 52.037 0.008 0.000 0.627 215 A CB -0.531 18.473 19.000 0.007 0.000 0.815 215 A HN 0.409 nan 8.150 nan 0.000 0.443 216 L N -0.335 120.896 121.223 0.012 0.000 2.093 216 L HA -0.172 4.176 4.340 0.012 0.000 0.208 216 L C 1.905 178.784 176.870 0.015 0.000 1.085 216 L CA 1.434 56.282 54.840 0.014 0.000 0.755 216 L CB -0.452 41.617 42.059 0.016 0.000 0.904 216 L HN 0.360 nan 8.230 nan 0.000 0.435 217 N N 0.017 118.728 118.700 0.017 0.000 2.223 217 N HA -0.207 4.540 4.740 0.012 0.000 0.185 217 N C 1.746 177.267 175.510 0.019 0.000 1.016 217 N CA 1.057 54.119 53.050 0.020 0.000 0.863 217 N CB -0.124 38.377 38.487 0.024 0.000 0.983 217 N HN 0.498 nan 8.380 nan 0.000 0.429 218 Q N 0.657 120.467 119.800 0.016 0.000 2.050 218 Q HA -0.111 4.236 4.340 0.012 0.000 0.202 218 Q C 1.728 177.735 176.000 0.012 0.000 0.980 218 Q CA 1.156 56.968 55.803 0.014 0.000 0.840 218 Q CB -0.110 28.635 28.738 0.012 0.000 0.898 218 Q HN 0.498 nan 8.270 nan 0.000 0.424 219 E N 0.500 120.706 120.200 0.011 0.000 2.058 219 E HA -0.193 4.164 4.350 0.012 0.000 0.194 219 E C 2.105 178.711 176.600 0.010 0.000 0.997 219 E CA 0.894 57.300 56.400 0.010 0.000 0.801 219 E CB -0.041 29.664 29.700 0.009 0.000 0.746 219 E HN 0.220 nan 8.360 nan 0.000 0.450 220 R N 0.330 120.837 120.500 0.012 0.000 2.083 220 R HA -0.137 4.210 4.340 0.012 0.000 0.237 220 R C 2.464 178.771 176.300 0.012 0.000 1.137 220 R CA 1.289 57.396 56.100 0.012 0.000 0.951 220 R CB -0.454 29.855 30.300 0.016 0.000 0.851 220 R HN 0.060 nan 8.270 nan 0.000 0.434 221 V N 0.925 120.847 119.914 0.014 0.000 2.343 221 V HA -0.238 3.889 4.120 0.012 0.000 0.247 221 V C 2.331 178.431 176.094 0.010 0.000 1.051 221 V CA 1.971 64.280 62.300 0.014 0.000 1.036 221 V CB -0.648 31.187 31.823 0.019 0.000 0.654 221 V HN 0.443 nan 8.190 nan 0.000 0.451 222 A N -0.483 122.343 122.820 0.010 0.000 2.125 222 A HA 0.093 4.420 4.320 0.012 0.000 0.219 222 A C 2.008 179.595 177.584 0.005 0.000 1.156 222 A CA 1.587 53.628 52.037 0.007 0.000 0.671 222 A CB -0.383 18.621 19.000 0.007 0.000 0.794 222 A HN 0.611 nan 8.150 nan 0.000 0.459 223 A N -1.762 121.061 122.820 0.005 0.000 2.465 223 A HA 0.471 4.798 4.320 0.012 0.000 0.255 223 A C 1.489 179.073 177.584 0.001 0.000 1.274 223 A CA 0.831 52.870 52.037 0.003 0.000 0.920 223 A CB -0.846 18.156 19.000 0.003 0.000 1.033 223 A HN 1.761 nan 8.150 nan 0.000 0.516 224 G N -0.855 107.946 108.800 0.001 0.000 2.198 224 G HA2 -0.176 3.791 3.960 0.012 0.000 0.260 224 G HA3 -0.176 3.791 3.960 0.012 0.000 0.260 224 G C -0.280 174.618 174.900 -0.004 0.000 1.025 224 G CA 0.373 45.471 45.100 -0.003 0.000 0.769 224 G HN 0.397 nan 8.290 nan 0.000 0.507 225 L N 0.827 122.051 121.223 0.002 0.000 2.296 225 L HA 0.567 4.914 4.340 0.012 0.000 0.286 225 L C -1.818 175.057 176.870 0.008 0.000 1.023 225 L CA -2.673 52.170 54.840 0.005 0.000 0.812 225 L CB 1.422 43.487 42.059 0.010 0.000 1.223 225 L HN -0.134 nan 8.230 nan 0.000 0.421 226 P HA 0.145 nan 4.420 nan 0.000 0.269 226 P C -2.502 174.813 177.300 0.025 0.000 1.209 226 P CA -0.884 62.222 63.100 0.009 0.000 0.776 226 P CB -0.237 31.455 31.700 -0.014 0.000 0.876 227 P HA 0.122 nan 4.420 nan 0.000 0.269 227 P C -0.353 176.976 177.300 0.048 0.000 1.209 227 P CA 0.367 63.493 63.100 0.043 0.000 0.776 227 P CB 0.485 32.217 31.700 0.053 0.000 0.876 228 I N 2.521 123.114 120.570 0.040 0.000 2.365 228 I HA 0.196 4.373 4.170 0.012 0.000 0.291 228 I C 0.788 176.941 176.117 0.060 0.000 1.004 228 I CA -0.624 60.698 61.300 0.037 0.000 1.311 228 I CB 0.399 38.414 38.000 0.024 0.000 1.401 228 I HN 0.098 nan 8.210 nan 0.000 0.491 229 L N 6.436 127.715 121.223 0.094 0.000 2.399 229 L HA 0.553 4.900 4.340 0.012 0.000 0.265 229 L C -0.451 176.523 176.870 0.173 0.000 1.089 229 L CA -0.886 54.040 54.840 0.142 0.000 0.802 229 L CB 1.521 43.740 42.059 0.266 0.000 1.180 229 L HN 0.274 nan 8.230 nan 0.000 0.454 230 V N 0.815 120.841 119.914 0.186 0.000 2.487 230 V HA 0.363 4.490 4.120 0.012 0.000 0.298 230 V C -0.476 175.820 176.094 0.338 0.000 1.028 230 V CA -0.629 61.792 62.300 0.201 0.000 0.860 230 V CB 1.489 33.377 31.823 0.109 0.000 0.991 230 V HN 0.684 nan 8.190 nan 0.000 0.427 231 H N 2.735 121.953 119.070 0.246 0.000 2.572 231 H HA 0.605 5.168 4.556 0.011 0.000 0.359 231 H C -1.318 174.106 175.328 0.159 0.000 1.134 231 H CA -0.261 55.949 56.048 0.270 0.000 1.187 231 H CB 2.380 32.270 29.762 0.214 0.000 1.597 231 H HN 0.647 nan 8.280 nan 0.000 0.524 232 T N 3.117 117.371 114.554 -0.499 0.000 2.848 232 T HA 0.064 4.421 4.350 0.012 0.000 0.285 232 T C -0.928 173.367 174.700 -0.675 0.000 0.995 232 T CA -0.824 60.973 62.100 -0.506 0.000 0.970 232 T CB 1.001 69.767 68.868 -0.169 0.000 0.976 232 T HN 0.658 nan 8.240 nan 0.000 0.441 233 D N 3.857 124.000 120.400 -0.427 0.000 2.402 233 D HA 0.350 4.997 4.640 0.012 0.000 0.235 233 D C 0.704 176.970 176.300 -0.057 0.000 1.226 233 D CA -0.407 53.521 54.000 -0.120 0.000 0.918 233 D CB 0.724 41.547 40.800 0.039 0.000 1.043 233 D HN 0.611 nan 8.370 nan 0.000 0.506 234 A N 3.532 126.331 122.820 -0.034 0.000 2.370 234 A HA 0.382 4.709 4.320 0.012 0.000 0.238 234 A C 1.909 179.499 177.584 0.010 0.000 1.289 234 A CA 0.497 52.523 52.037 -0.019 0.000 0.885 234 A CB -0.163 18.819 19.000 -0.030 0.000 0.961 234 A HN 0.586 nan 8.150 nan 0.000 0.499 235 A N -0.492 122.336 122.820 0.013 0.000 1.948 235 A HA -0.195 4.133 4.320 0.012 0.000 0.220 235 A C 1.991 179.592 177.584 0.028 0.000 1.177 235 A CA 1.585 53.632 52.037 0.018 0.000 0.636 235 A CB -0.227 18.742 19.000 -0.052 0.000 0.815 235 A HN 0.469 nan 8.150 nan 0.000 0.449 236 Q N -1.599 118.212 119.800 0.020 0.000 2.392 236 Q HA 0.278 4.625 4.340 0.012 0.000 0.203 236 Q C 1.962 177.987 176.000 0.042 0.000 0.917 236 Q CA 0.843 56.665 55.803 0.032 0.000 0.939 236 Q CB 0.200 28.960 28.738 0.037 0.000 1.063 236 Q HN 0.672 nan 8.270 nan 0.000 0.516 237 A N 0.220 123.056 122.820 0.028 0.000 1.956 237 A HA 0.147 4.474 4.320 0.012 0.000 0.212 237 A C 1.051 178.637 177.584 0.002 0.000 1.188 237 A CA -0.073 51.973 52.037 0.014 0.000 0.675 237 A CB -0.109 18.888 19.000 -0.005 0.000 0.845 237 A HN 0.247 nan 8.150 nan 0.000 0.455 238 L N 0.202 121.413 121.223 -0.020 0.000 2.559 238 L HA 0.300 4.647 4.340 0.012 0.000 0.274 238 L C 1.566 178.397 176.870 -0.064 0.000 1.205 238 L CA 1.008 55.771 54.840 -0.127 0.000 0.907 238 L CB 0.161 42.052 42.059 -0.281 0.000 1.153 238 L HN 0.638 nan 8.230 nan 0.000 0.490 239 G N 2.386 111.144 108.800 -0.071 0.000 2.199 239 G HA2 -0.299 3.668 3.960 0.012 0.000 0.254 239 G HA3 -0.299 3.668 3.960 0.012 0.000 0.254 239 G C 0.966 175.945 174.900 0.131 0.000 0.982 239 G CA 0.527 45.670 45.100 0.071 0.000 0.632 239 G HN 0.683 nan 8.290 nan 0.000 0.529 240 K N -0.162 120.288 120.400 0.084 0.000 2.399 240 K HA 0.234 4.561 4.320 0.012 0.000 0.196 240 K C 1.029 177.669 176.600 0.066 0.000 1.103 240 K CA 0.970 57.311 56.287 0.089 0.000 0.986 240 K CB 0.503 33.047 32.500 0.073 0.000 0.952 240 K HN 0.720 nan 8.250 nan 0.000 0.541 241 Q N 0.106 119.928 119.800 0.036 0.000 2.575 241 Q HA 0.317 4.664 4.340 0.012 0.000 0.290 241 Q C -1.317 174.676 176.000 -0.011 0.000 0.963 241 Q CA -1.064 54.748 55.803 0.015 0.000 0.783 241 Q CB 1.503 30.248 28.738 0.012 0.000 1.467 241 Q HN -0.094 nan 8.270 nan 0.000 0.402 242 R N 0.824 121.312 120.500 -0.022 0.000 2.489 242 R HA 0.330 4.677 4.340 0.012 0.000 0.287 242 R C -1.124 175.143 176.300 -0.055 0.000 1.053 242 R CA 0.034 56.109 56.100 -0.043 0.000 1.036 242 R CB 0.615 30.890 30.300 -0.042 0.000 0.966 242 R HN 0.469 nan 8.270 nan 0.000 0.432 243 V N 5.261 125.128 119.914 -0.079 0.000 2.378 243 V HA 0.215 4.342 4.120 0.012 0.000 0.288 243 V C -0.445 175.578 176.094 -0.119 0.000 1.016 243 V CA -0.520 61.722 62.300 -0.097 0.000 0.840 243 V CB 1.478 33.234 31.823 -0.112 0.000 0.994 243 V HN 0.793 nan 8.190 nan 0.000 0.431 244 D N 3.609 123.939 120.400 -0.118 0.000 2.696 244 D HA 0.238 4.885 4.640 0.012 0.000 0.251 244 D C 0.850 177.053 176.300 -0.162 0.000 1.188 244 D CA -0.379 53.541 54.000 -0.134 0.000 0.876 244 D CB 2.703 43.444 40.800 -0.097 0.000 1.334 244 D HN 0.384 nan 8.370 nan 0.000 0.540 245 V N 2.004 121.771 119.914 -0.245 0.000 2.626 245 V HA -0.102 4.025 4.120 0.012 0.000 0.252 245 V C 1.582 177.583 176.094 -0.155 0.000 1.067 245 V CA 1.092 63.212 62.300 -0.299 0.000 1.081 245 V CB -0.294 31.119 31.823 -0.683 0.000 0.686 245 V HN 0.401 nan 8.190 nan 0.000 0.468 246 E N 0.676 120.803 120.200 -0.121 0.000 2.112 246 E HA -0.114 4.243 4.350 0.012 0.000 0.190 246 E C 1.951 178.514 176.600 -0.063 0.000 0.979 246 E CA 1.381 57.735 56.400 -0.077 0.000 0.814 246 E CB -0.439 29.220 29.700 -0.068 0.000 0.762 246 E HN 0.642 nan 8.360 nan 0.000 0.460 247 D N 0.744 121.104 120.400 -0.067 0.000 2.144 247 D HA -0.065 4.582 4.640 0.012 0.000 0.200 247 D C 2.154 178.425 176.300 -0.048 0.000 0.978 247 D CA 0.556 54.525 54.000 -0.052 0.000 0.833 247 D CB -0.095 40.674 40.800 -0.051 0.000 0.961 247 D HN 0.141 nan 8.370 nan 0.000 0.470 248 L N -0.386 120.801 121.223 -0.061 0.000 2.109 248 L HA 0.043 4.390 4.340 0.012 0.000 0.207 248 L C 1.781 178.633 176.870 -0.030 0.000 1.086 248 L CA 0.917 55.727 54.840 -0.049 0.000 0.760 248 L CB -0.322 41.697 42.059 -0.067 0.000 0.910 248 L HN 0.180 nan 8.230 nan 0.000 0.437 249 G N 0.209 108.990 108.800 -0.031 0.000 2.162 249 G HA2 -0.265 3.702 3.960 0.012 0.000 0.260 249 G HA3 -0.265 3.702 3.960 0.012 0.000 0.260 249 G C 0.409 175.315 174.900 0.010 0.000 0.976 249 G CA 0.330 45.422 45.100 -0.014 0.000 0.655 249 G HN 0.301 nan 8.290 nan 0.000 0.533 250 V N -2.726 117.208 119.914 0.033 0.000 2.953 250 V HA 0.631 4.758 4.120 0.012 0.000 0.304 250 V C 1.059 177.219 176.094 0.111 0.000 1.073 250 V CA 0.333 62.681 62.300 0.080 0.000 1.064 250 V CB 1.399 33.283 31.823 0.102 0.000 1.047 250 V HN 0.064 nan 8.190 nan 0.000 0.478 251 D N 0.813 121.235 120.400 0.037 0.000 2.301 251 D HA 0.201 4.849 4.640 0.012 0.000 0.206 251 D C -0.100 175.947 176.300 -0.422 0.000 0.979 251 D CA 1.292 55.149 54.000 -0.238 0.000 0.874 251 D CB 0.361 40.940 40.800 -0.368 0.000 0.968 251 D HN 0.568 nan 8.370 nan 0.000 0.510 252 F N 0.145 120.213 119.950 0.196 0.000 2.588 252 F HA 0.499 5.034 4.527 0.013 0.000 0.310 252 F C -0.547 175.479 175.800 0.377 0.000 1.082 252 F CA -1.058 57.095 58.000 0.255 0.000 0.929 252 F CB 2.640 41.810 39.000 0.283 0.000 1.254 252 F HN -0.348 nan 8.300 nan 0.000 0.455 253 L N 1.552 123.133 121.223 0.596 0.000 2.505 253 L HA 0.569 4.916 4.340 0.012 0.000 0.266 253 L C -1.088 175.963 176.870 0.302 0.000 0.954 253 L CA -0.117 54.916 54.840 0.321 0.000 0.852 253 L CB 2.182 44.341 42.059 0.166 0.000 1.282 253 L HN 0.604 nan 8.230 nan 0.000 0.403 254 T N 5.762 120.465 114.554 0.248 0.000 2.780 254 T HA 0.548 4.905 4.350 0.012 0.000 0.294 254 T C -0.133 174.653 174.700 0.143 0.000 0.949 254 T CA 0.064 62.297 62.100 0.221 0.000 1.074 254 T CB 0.488 69.508 68.868 0.255 0.000 0.910 254 T HN 0.327 nan 8.240 nan 0.000 0.501 255 I N 3.201 123.867 120.570 0.159 0.000 2.404 255 I HA 0.470 4.647 4.170 0.012 0.000 0.293 255 I C -0.616 175.634 176.117 0.222 0.000 0.992 255 I CA -0.994 60.426 61.300 0.200 0.000 1.149 255 I CB 1.908 40.037 38.000 0.215 0.000 1.315 255 I HN 0.252 nan 8.210 nan 0.000 0.446 256 V N 5.357 125.428 119.914 0.260 0.000 2.398 256 V HA 0.249 4.376 4.120 0.012 0.000 0.282 256 V C 1.074 177.141 176.094 -0.045 0.000 1.014 256 V CA -0.459 61.907 62.300 0.110 0.000 0.838 256 V CB 1.141 32.964 31.823 0.000 0.000 1.018 256 V HN 1.022 nan 8.190 nan 0.000 0.432 257 G N 2.914 111.614 108.800 -0.166 0.000 2.469 257 G HA2 -0.279 3.688 3.960 0.012 0.000 0.220 257 G HA3 -0.279 3.688 3.960 0.012 0.000 0.220 257 G C 1.045 175.596 174.900 -0.582 0.000 1.136 257 G CA 1.673 46.399 45.100 -0.623 0.000 0.759 257 G HN 1.089 nan 8.290 nan 0.000 0.562 258 H N -1.008 117.887 119.070 -0.291 0.000 2.547 258 H HA 0.352 4.915 4.556 0.011 0.000 0.266 258 H C 1.782 177.013 175.328 -0.162 0.000 0.988 258 H CA 0.497 56.417 56.048 -0.213 0.000 1.147 258 H CB 0.344 30.027 29.762 -0.131 0.000 1.365 258 H HN 0.129 nan 8.280 nan 0.000 0.589 259 K N 0.854 121.006 120.400 -0.413 0.000 2.379 259 K HA 0.057 4.384 4.320 0.012 0.000 0.194 259 K C -0.092 176.538 176.600 0.049 0.000 1.031 259 K CA 0.213 56.386 56.287 -0.189 0.000 1.037 259 K CB 0.206 32.641 32.500 -0.108 0.000 0.824 259 K HN 0.611 nan 8.250 nan 0.000 0.516 260 F N -2.419 117.524 119.950 -0.011 0.000 2.818 260 F HA 0.340 4.876 4.527 0.016 0.000 0.369 260 F C -0.770 175.192 175.800 0.269 0.000 1.327 260 F CA -1.364 56.718 58.000 0.136 0.000 1.211 260 F CB -0.299 38.770 39.000 0.115 0.000 1.036 260 F HN -0.094 nan 8.300 nan 0.000 0.510 261 Y N -0.601 119.679 120.300 -0.034 0.000 4.490 261 Y HA -0.168 4.390 4.550 0.013 0.000 0.233 261 Y C 1.109 176.964 175.900 -0.076 0.000 1.101 261 Y CA 0.193 58.277 58.100 -0.026 0.000 2.010 261 Y CB -1.490 36.968 38.460 -0.004 0.000 1.622 261 Y HN 0.649 nan 8.280 nan 0.000 0.675 262 G N -0.810 107.901 108.800 -0.147 0.000 2.820 262 G HA2 0.745 4.712 3.960 0.012 0.000 0.291 262 G HA3 0.745 4.712 3.960 0.012 0.000 0.291 262 G C -2.601 172.224 174.900 -0.125 0.000 1.323 262 G CA -1.516 43.486 45.100 -0.163 0.000 1.055 262 G HN -0.046 nan 8.290 nan 0.000 0.520 263 P HA 0.198 nan 4.420 nan 0.000 0.275 263 P C -0.268 177.009 177.300 -0.039 0.000 1.266 263 P CA -0.503 62.567 63.100 -0.050 0.000 0.793 263 P CB 0.984 32.662 31.700 -0.037 0.000 1.074 264 R N 0.940 121.413 120.500 -0.044 0.000 4.464 264 R HA 0.208 4.555 4.340 0.012 0.000 0.229 264 R C 0.637 176.929 176.300 -0.012 0.000 1.916 264 R CA 0.050 56.117 56.100 -0.056 0.000 1.601 264 R CB -1.480 28.726 30.300 -0.157 0.000 1.315 264 R HN 0.561 nan 8.270 nan 0.000 0.725 265 I N -4.523 116.057 120.570 0.017 0.000 3.436 265 I HA 0.871 5.048 4.170 0.012 0.000 0.300 265 I C 0.191 176.362 176.117 0.090 0.000 1.131 265 I CA -1.137 60.193 61.300 0.050 0.000 1.001 265 I CB 2.155 40.182 38.000 0.045 0.000 1.305 265 I HN -0.033 nan 8.210 nan 0.000 0.494 266 G N -0.228 108.654 108.800 0.136 0.000 2.827 266 G HA2 0.856 4.823 3.960 0.012 0.000 0.296 266 G HA3 0.856 4.823 3.960 0.012 0.000 0.296 266 G C -1.878 173.157 174.900 0.225 0.000 1.362 266 G CA -0.389 44.812 45.100 0.168 0.000 0.809 266 G HN 1.136 nan 8.290 nan 0.000 0.522 267 A N -1.520 121.410 122.820 0.184 0.000 2.588 267 A HA 0.820 5.147 4.320 0.012 0.000 0.290 267 A C -2.178 175.467 177.584 0.102 0.000 1.136 267 A CA -0.549 51.560 52.037 0.120 0.000 0.681 267 A CB 1.894 20.926 19.000 0.053 0.000 1.282 267 A HN 1.743 nan 8.150 nan 0.000 0.421 268 L N 0.323 121.581 121.223 0.057 0.000 2.438 268 L HA 0.645 4.992 4.340 0.012 0.000 0.270 268 L C -1.328 175.601 176.870 0.097 0.000 0.972 268 L CA -0.409 54.493 54.840 0.104 0.000 0.831 268 L CB 1.681 43.786 42.059 0.076 0.000 1.273 268 L HN 0.792 nan 8.230 nan 0.000 0.405 269 Y N 5.786 126.114 120.300 0.047 0.000 2.313 269 Y HA 0.740 5.296 4.550 0.009 0.000 0.332 269 Y C -1.027 174.905 175.900 0.054 0.000 1.071 269 Y CA -0.400 57.707 58.100 0.012 0.000 1.169 269 Y CB 0.882 39.344 38.460 0.004 0.000 1.192 269 Y HN 0.541 nan 8.280 nan 0.000 0.487 270 I N 6.811 126.953 120.570 -0.712 0.000 2.468 270 I HA 0.325 4.502 4.170 0.012 0.000 0.285 270 I C -0.489 175.046 176.117 -0.969 0.000 1.039 270 I CA -0.733 60.141 61.300 -0.712 0.000 1.074 270 I CB 1.671 39.441 38.000 -0.382 0.000 1.228 270 I HN 0.568 nan 8.210 nan 0.000 0.436 271 R N 4.975 124.864 120.500 -1.018 0.000 2.484 271 R HA 0.301 4.648 4.340 0.012 0.000 0.293 271 R C 0.950 177.052 176.300 -0.329 0.000 1.023 271 R CA 0.889 56.618 56.100 -0.618 0.000 1.037 271 R CB 0.235 30.342 30.300 -0.322 0.000 0.951 271 R HN 0.981 nan 8.270 nan 0.000 0.418 272 G N 4.751 113.435 108.800 -0.194 0.000 2.395 272 G HA2 -0.294 3.673 3.960 0.012 0.000 0.300 272 G HA3 -0.294 3.673 3.960 0.012 0.000 0.300 272 G C 0.022 174.946 174.900 0.039 0.000 0.998 272 G CA 0.329 45.477 45.100 0.079 0.000 1.046 272 G HN 0.631 nan 8.290 nan 0.000 0.513 273 L N 0.112 121.248 121.223 -0.145 0.000 2.640 273 L HA 0.412 4.759 4.340 0.012 0.000 0.280 273 L C 1.644 178.451 176.870 -0.105 0.000 1.229 273 L CA 2.154 56.855 54.840 -0.231 0.000 0.919 273 L CB 0.128 41.975 42.059 -0.354 0.000 1.168 273 L HN 1.674 nan 8.230 nan 0.000 0.496 274 G N 2.927 111.678 108.800 -0.082 0.000 3.206 274 G HA2 -0.390 3.577 3.960 0.012 0.000 0.217 274 G HA3 -0.390 3.577 3.960 0.012 0.000 0.217 274 G C 1.005 175.872 174.900 -0.055 0.000 1.350 274 G CA 0.542 45.661 45.100 0.032 0.000 0.836 274 G HN 0.685 nan 8.290 nan 0.000 0.548 275 E N -0.358 119.796 120.200 -0.078 0.000 2.051 275 E HA 0.245 4.602 4.350 0.012 0.000 0.189 275 E C 2.102 178.423 176.600 -0.464 0.000 0.979 275 E CA 1.261 57.500 56.400 -0.269 0.000 0.803 275 E CB -0.013 29.527 29.700 -0.267 0.000 0.761 275 E HN 0.579 nan 8.360 nan 0.000 0.451 276 F N -0.466 119.431 119.950 -0.088 0.000 2.537 276 F HA 0.206 4.739 4.527 0.010 0.000 0.277 276 F C 0.694 176.425 175.800 -0.116 0.000 1.013 276 F CA 0.104 58.049 58.000 -0.091 0.000 1.332 276 F CB 0.508 39.448 39.000 -0.100 0.000 1.108 276 F HN -0.256 nan 8.300 nan 0.000 0.679 277 T N 3.781 118.346 114.554 0.019 0.000 2.758 277 T HA 0.334 4.691 4.350 0.012 0.000 0.285 277 T C -2.574 172.055 174.700 -0.118 0.000 0.981 277 T CA -1.539 60.492 62.100 -0.115 0.000 0.965 277 T CB 1.567 70.234 68.868 -0.335 0.000 0.927 277 T HN -0.199 nan 8.240 nan 0.000 0.448 278 P HA 0.413 nan 4.420 nan 0.000 0.274 278 P C -1.074 176.216 177.300 -0.017 0.000 1.231 278 P CA -0.740 62.275 63.100 -0.142 0.000 0.790 278 P CB 0.942 32.449 31.700 -0.321 0.000 0.951 279 L N 3.552 124.747 121.223 -0.047 0.000 2.441 279 L HA 0.415 4.762 4.340 0.012 0.000 0.270 279 L C -1.444 175.491 176.870 0.108 0.000 0.973 279 L CA -0.784 54.105 54.840 0.083 0.000 0.842 279 L CB 0.990 42.983 42.059 -0.110 0.000 1.239 279 L HN 0.205 nan 8.230 nan 0.000 0.406 280 Y N 6.703 127.108 120.300 0.174 0.000 2.383 280 Y HA 0.474 5.029 4.550 0.009 0.000 0.344 280 Y C -1.837 174.203 175.900 0.234 0.000 0.986 280 Y CA -1.836 56.380 58.100 0.193 0.000 1.175 280 Y CB 0.748 39.286 38.460 0.130 0.000 1.152 280 Y HN 0.484 nan 8.280 nan 0.000 0.511 281 P HA 0.081 nan 4.420 nan 0.000 0.272 281 P C 0.027 177.341 177.300 0.024 0.000 1.230 281 P CA -0.049 63.081 63.100 0.051 0.000 0.788 281 P CB 1.160 32.714 31.700 -0.243 0.000 0.949 282 M N 0.036 119.535 119.600 -0.168 0.000 2.394 282 M HA 0.044 4.531 4.480 0.012 0.000 0.266 282 M C 0.283 176.421 176.300 -0.270 0.000 1.098 282 M CA 1.143 56.214 55.300 -0.383 0.000 1.149 282 M CB -0.057 32.279 32.600 -0.440 0.000 1.369 282 M HN 0.208 nan 8.290 nan 0.000 0.450 283 L N -0.294 120.705 121.223 -0.374 0.000 2.334 283 L HA 0.516 4.864 4.340 0.012 0.000 0.273 283 L C -1.076 175.428 176.870 -0.610 0.000 1.013 283 L CA -0.478 54.191 54.840 -0.285 0.000 0.816 283 L CB 1.274 43.248 42.059 -0.142 0.000 1.278 283 L HN -0.070 nan 8.230 nan 0.000 0.431 284 F N 0.833 120.798 119.950 0.024 0.000 2.529 284 F HA 0.797 5.336 4.527 0.021 0.000 0.320 284 F C 0.700 176.508 175.800 0.014 0.000 1.118 284 F CA -0.196 57.817 58.000 0.021 0.000 0.915 284 F CB 2.247 41.263 39.000 0.028 0.000 1.161 284 F HN 0.567 nan 8.300 nan 0.000 0.445 285 G N 0.930 109.812 108.800 0.137 0.000 2.498 285 G HA2 0.316 4.283 3.960 0.012 0.000 0.181 285 G HA3 0.316 4.283 3.960 0.012 0.000 0.181 285 G C 0.290 175.218 174.900 0.048 0.000 1.169 285 G CA -0.087 45.063 45.100 0.083 0.000 0.992 285 G HN 0.863 nan 8.290 nan 0.000 0.490 286 G N 0.001 108.818 108.800 0.028 0.000 3.234 286 G HA2 0.485 4.452 3.960 0.012 0.000 0.221 286 G HA3 0.485 4.452 3.960 0.012 0.000 0.221 286 G C 1.392 176.294 174.900 0.003 0.000 1.229 286 G CA 1.625 46.735 45.100 0.016 0.000 0.909 286 G HN 2.287 nan 8.290 nan 0.000 0.510 287 G N -1.105 107.691 108.800 -0.006 0.000 2.176 287 G HA2 -0.269 3.698 3.960 0.012 0.000 0.253 287 G HA3 -0.269 3.698 3.960 0.012 0.000 0.253 287 G C 0.421 175.309 174.900 -0.020 0.000 0.979 287 G CA 0.243 45.328 45.100 -0.025 0.000 0.641 287 G HN 0.628 nan 8.290 nan 0.000 0.530 288 Q N 0.389 120.189 119.800 0.000 0.000 2.454 288 Q HA 0.523 4.870 4.340 0.012 0.000 0.247 288 Q C 0.881 176.907 176.000 0.044 0.000 1.028 288 Q CA 0.304 56.122 55.803 0.025 0.000 0.910 288 Q CB 0.347 29.106 28.738 0.035 0.000 1.276 288 Q HN 0.322 nan 8.270 nan 0.000 0.489 289 E N 1.489 121.741 120.200 0.087 0.000 2.360 289 E HA -0.302 4.055 4.350 0.012 0.000 0.238 289 E C -0.744 175.943 176.600 0.144 0.000 1.186 289 E CA 0.918 57.401 56.400 0.139 0.000 0.719 289 E CB -1.327 28.471 29.700 0.163 0.000 1.236 289 E HN 0.747 nan 8.360 nan 0.000 0.386 290 R N -0.394 120.141 120.500 0.059 0.000 3.641 290 R HA -0.276 4.071 4.340 0.012 0.000 0.286 290 R C 0.433 176.554 176.300 -0.299 0.000 1.153 290 R CA 0.829 56.903 56.100 -0.042 0.000 0.775 290 R CB -1.390 28.971 30.300 0.102 0.000 1.215 290 R HN 0.396 nan 8.270 nan 0.000 0.474 291 N N -2.442 116.141 118.700 -0.195 0.000 2.815 291 N HA -0.245 4.502 4.740 0.012 0.000 0.247 291 N C 0.246 175.580 175.510 -0.294 0.000 1.030 291 N CA 1.847 54.751 53.050 -0.242 0.000 0.881 291 N CB -1.044 37.292 38.487 -0.252 0.000 1.134 291 N HN 0.350 nan 8.380 nan 0.000 0.582 292 F N -0.175 119.741 119.950 -0.057 0.000 2.512 292 F HA 0.175 4.705 4.527 0.004 0.000 0.296 292 F C 1.756 177.509 175.800 -0.078 0.000 1.110 292 F CA 0.731 58.689 58.000 -0.069 0.000 1.446 292 F CB 0.314 39.288 39.000 -0.043 0.000 1.092 292 F HN -0.108 nan 8.300 nan 0.000 0.554 293 R N 0.615 121.174 120.500 0.097 0.000 3.033 293 R HA 0.233 4.580 4.340 0.012 0.000 0.236 293 R C -3.177 173.139 176.300 0.027 0.000 1.774 293 R CA -1.845 54.282 56.100 0.045 0.000 1.401 293 R CB 0.344 30.695 30.300 0.086 0.000 1.539 293 R HN -0.092 nan 8.270 nan 0.000 0.618 294 P HA 0.422 nan 4.420 nan 0.000 0.273 294 P C -0.120 177.186 177.300 0.010 0.000 1.250 294 P CA 0.418 63.514 63.100 -0.006 0.000 0.793 294 P CB 0.797 32.484 31.700 -0.022 0.000 1.011 295 G N -0.942 107.868 108.800 0.017 0.000 2.841 295 G HA2 0.003 3.971 3.960 0.012 0.000 0.684 295 G HA3 0.003 3.971 3.960 0.012 0.000 0.684 295 G C -0.707 174.206 174.900 0.022 0.000 1.273 295 G CA -0.897 44.215 45.100 0.020 0.000 0.811 295 G HN 0.555 nan 8.290 nan 0.000 0.631 296 T N 2.490 117.055 114.554 0.018 0.000 2.871 296 T HA 0.340 4.697 4.350 0.012 0.000 0.296 296 T C 0.738 175.444 174.700 0.011 0.000 0.998 296 T CA 0.627 62.736 62.100 0.015 0.000 1.162 296 T CB 0.512 69.391 68.868 0.018 0.000 0.947 296 T HN 0.617 nan 8.240 nan 0.000 0.536 297 E N 2.586 122.790 120.200 0.006 0.000 2.392 297 E HA 0.077 4.435 4.350 0.012 0.000 0.264 297 E C 0.527 177.109 176.600 -0.031 0.000 1.024 297 E CA -0.284 56.110 56.400 -0.010 0.000 0.903 297 E CB 0.302 29.990 29.700 -0.020 0.000 0.963 297 E HN 0.357 nan 8.360 nan 0.000 0.432 298 N N 2.219 120.887 118.700 -0.053 0.000 2.868 298 N HA 0.040 4.788 4.740 0.012 0.000 0.252 298 N C -0.148 175.308 175.510 -0.090 0.000 1.130 298 N CA 0.072 53.090 53.050 -0.055 0.000 1.026 298 N CB 0.253 38.712 38.487 -0.047 0.000 1.335 298 N HN 0.354 nan 8.380 nan 0.000 0.516 299 T N 1.909 116.423 114.554 -0.067 0.000 2.699 299 T HA -0.085 4.272 4.350 0.012 0.000 0.268 299 T C -1.001 173.656 174.700 -0.071 0.000 1.036 299 T CA 1.322 63.375 62.100 -0.078 0.000 1.147 299 T CB -0.563 68.283 68.868 -0.037 0.000 0.862 299 T HN 0.469 nan 8.240 nan 0.000 0.446 300 P HA 0.058 nan 4.420 nan 0.000 0.217 300 P C 1.655 178.927 177.300 -0.047 0.000 1.151 300 P CA 0.825 63.907 63.100 -0.030 0.000 0.828 300 P CB -0.146 31.542 31.700 -0.020 0.000 0.788 301 M N -1.173 118.388 119.600 -0.065 0.000 2.117 301 M HA -0.101 4.387 4.480 0.012 0.000 0.262 301 M C 2.222 178.458 176.300 -0.107 0.000 1.065 301 M CA 1.625 56.883 55.300 -0.069 0.000 1.114 301 M CB -1.394 31.169 32.600 -0.063 0.000 1.361 301 M HN -0.030 nan 8.290 nan 0.000 0.408 302 I N 0.234 120.679 120.570 -0.209 0.000 2.226 302 I HA -0.257 3.920 4.170 0.012 0.000 0.245 302 I C 2.672 178.679 176.117 -0.183 0.000 1.100 302 I CA 1.167 62.240 61.300 -0.377 0.000 1.374 302 I CB -0.648 36.929 38.000 -0.705 0.000 1.057 302 I HN 0.218 nan 8.210 nan 0.000 0.413 303 A N 1.053 123.808 122.820 -0.108 0.000 1.892 303 A HA -0.207 4.120 4.320 0.012 0.000 0.218 303 A C 2.441 180.032 177.584 0.012 0.000 1.188 303 A CA 2.233 54.254 52.037 -0.027 0.000 0.631 303 A CB -1.548 17.448 19.000 -0.007 0.000 0.822 303 A HN 0.483 nan 8.150 nan 0.000 0.447 304 G N -0.650 108.151 108.800 0.003 0.000 2.402 304 G HA2 -0.098 3.870 3.960 0.012 0.000 0.216 304 G HA3 -0.098 3.870 3.960 0.012 0.000 0.216 304 G C 1.497 176.428 174.900 0.051 0.000 1.162 304 G CA 1.145 46.261 45.100 0.026 0.000 0.777 304 G HN 0.479 nan 8.290 nan 0.000 0.539 305 L N 1.463 122.715 121.223 0.048 0.000 2.056 305 L HA 0.190 4.537 4.340 0.012 0.000 0.207 305 L C 2.832 179.834 176.870 0.220 0.000 1.078 305 L CA 2.174 57.085 54.840 0.120 0.000 0.749 305 L CB -0.909 41.239 42.059 0.150 0.000 0.901 305 L HN 0.170 nan 8.230 nan 0.000 0.433 306 G N -0.713 108.195 108.800 0.181 0.000 2.446 306 G HA2 -0.390 3.578 3.960 0.012 0.000 0.217 306 G HA3 -0.390 3.578 3.960 0.012 0.000 0.217 306 G C 1.701 176.701 174.900 0.166 0.000 1.168 306 G CA 1.057 46.272 45.100 0.190 0.000 0.771 306 G HN 0.399 nan 8.290 nan 0.000 0.551 307 K N 0.768 121.248 120.400 0.132 0.000 2.097 307 K HA 0.160 4.487 4.320 0.012 0.000 0.205 307 K C 2.694 179.392 176.600 0.165 0.000 1.050 307 K CA 1.457 57.818 56.287 0.124 0.000 0.938 307 K CB -0.454 32.103 32.500 0.094 0.000 0.718 307 K HN 0.188 nan 8.250 nan 0.000 0.442 308 A N 0.579 123.523 122.820 0.206 0.000 1.933 308 A HA -0.049 4.278 4.320 0.012 0.000 0.218 308 A C 2.337 180.170 177.584 0.415 0.000 1.175 308 A CA 1.807 54.025 52.037 0.301 0.000 0.628 308 A CB -0.935 18.210 19.000 0.241 0.000 0.814 308 A HN 0.446 nan 8.150 nan 0.000 0.444 309 A N -0.113 122.944 122.820 0.395 0.000 1.898 309 A HA -0.160 4.167 4.320 0.012 0.000 0.216 309 A C 1.891 179.554 177.584 0.131 0.000 1.181 309 A CA 1.576 53.756 52.037 0.237 0.000 0.620 309 A CB -0.535 18.593 19.000 0.213 0.000 0.819 309 A HN 0.629 nan 8.150 nan 0.000 0.442 310 E N -0.107 120.173 120.200 0.135 0.000 2.070 310 E HA -0.206 4.151 4.350 0.012 0.000 0.197 310 E C 1.942 178.595 176.600 0.088 0.000 1.004 310 E CA 1.387 57.841 56.400 0.091 0.000 0.805 310 E CB -0.360 29.391 29.700 0.085 0.000 0.744 310 E HN 0.635 nan 8.360 nan 0.000 0.451 311 L N 0.499 121.802 121.223 0.133 0.000 2.046 311 L HA -0.186 4.161 4.340 0.012 0.000 0.208 311 L C 2.494 179.479 176.870 0.191 0.000 1.077 311 L CA 0.686 55.621 54.840 0.159 0.000 0.747 311 L CB -0.383 41.799 42.059 0.205 0.000 0.896 311 L HN 0.056 nan 8.230 nan 0.000 0.432 312 V N -0.635 119.399 119.914 0.200 0.000 2.343 312 V HA -0.288 3.839 4.120 0.012 0.000 0.247 312 V C 2.544 178.651 176.094 0.022 0.000 1.051 312 V CA 2.366 64.756 62.300 0.151 0.000 1.036 312 V CB -0.795 31.028 31.823 0.001 0.000 0.654 312 V HN 0.477 nan 8.190 nan 0.000 0.451 313 T N -1.011 113.544 114.554 0.003 0.000 2.746 313 T HA -0.249 4.108 4.350 0.012 0.000 0.267 313 T C 1.939 176.611 174.700 -0.046 0.000 1.039 313 T CA 1.487 63.571 62.100 -0.027 0.000 1.142 313 T CB -0.228 68.632 68.868 -0.014 0.000 0.866 313 T HN 0.384 nan 8.240 nan 0.000 0.444 314 Q N 0.730 120.504 119.800 -0.043 0.000 2.187 314 Q HA 0.033 4.380 4.340 0.012 0.000 0.199 314 Q C 0.866 176.770 176.000 -0.160 0.000 0.957 314 Q CA 1.086 56.843 55.803 -0.076 0.000 0.857 314 Q CB 0.002 28.710 28.738 -0.049 0.000 0.929 314 Q HN 0.616 nan 8.270 nan 0.000 0.453 315 N N -1.574 116.966 118.700 -0.267 0.000 2.170 315 N HA 0.063 4.810 4.740 0.012 0.000 0.222 315 N C 1.117 176.211 175.510 -0.694 0.000 1.218 315 N CA -0.265 52.437 53.050 -0.579 0.000 0.889 315 N CB 0.359 38.243 38.487 -1.006 0.000 1.083 315 N HN 0.056 nan 8.380 nan 0.000 0.520 316 C N 1.546 120.669 119.300 -0.294 0.000 2.393 316 C HA -0.187 4.280 4.460 0.012 0.000 0.276 316 C C 2.681 177.621 174.990 -0.083 0.000 1.215 316 C CA 1.609 60.574 59.018 -0.088 0.000 1.743 316 C CB -0.619 27.108 27.740 -0.022 0.000 2.044 316 C HN 0.581 nan 8.230 nan 0.000 0.464 317 E N 0.165 120.301 120.200 -0.106 0.000 2.070 317 E HA -0.210 4.148 4.350 0.012 0.000 0.197 317 E C 2.146 178.706 176.600 -0.068 0.000 1.004 317 E CA 1.684 58.043 56.400 -0.068 0.000 0.805 317 E CB -0.289 29.370 29.700 -0.068 0.000 0.744 317 E HN 0.685 nan 8.360 nan 0.000 0.451 318 A N 0.017 122.745 122.820 -0.153 0.000 1.898 318 A HA -0.160 4.167 4.320 0.012 0.000 0.216 318 A C 1.920 179.503 177.584 -0.001 0.000 1.181 318 A CA 1.416 53.381 52.037 -0.119 0.000 0.620 318 A CB -0.863 18.009 19.000 -0.214 0.000 0.819 318 A HN 0.414 nan 8.150 nan 0.000 0.442 319 Y N -0.019 120.278 120.300 -0.005 0.000 2.128 319 Y HA -0.203 4.355 4.550 0.013 0.000 0.284 319 Y C 2.398 178.327 175.900 0.048 0.000 1.154 319 Y CA 1.050 59.157 58.100 0.011 0.000 1.149 319 Y CB -1.082 37.367 38.460 -0.017 0.000 0.976 319 Y HN 0.562 nan 8.280 nan 0.000 0.505 320 E N 0.078 120.389 120.200 0.185 0.000 2.033 320 E HA -0.267 4.090 4.350 0.012 0.000 0.199 320 E C 2.412 179.062 176.600 0.083 0.000 1.011 320 E CA 1.438 57.903 56.400 0.108 0.000 0.815 320 E CB -0.262 29.475 29.700 0.063 0.000 0.755 320 E HN 0.364 nan 8.360 nan 0.000 0.451 321 A N 0.362 123.224 122.820 0.070 0.000 1.892 321 A HA -0.280 4.047 4.320 0.012 0.000 0.218 321 A C 2.030 179.653 177.584 0.065 0.000 1.188 321 A CA 2.186 54.254 52.037 0.052 0.000 0.631 321 A CB -1.085 17.938 19.000 0.037 0.000 0.822 321 A HN 0.588 nan 8.150 nan 0.000 0.447 322 H N -0.780 118.310 119.070 0.033 0.000 2.321 322 H HA -0.039 4.524 4.556 0.011 0.000 0.300 322 H C 2.002 177.350 175.328 0.033 0.000 1.087 322 H CA 2.234 58.301 56.048 0.031 0.000 1.319 322 H CB -0.286 29.503 29.762 0.045 0.000 1.379 322 H HN 0.432 nan 8.280 nan 0.000 0.501 323 M N -0.277 119.331 119.600 0.013 0.000 2.080 323 M HA -0.200 4.288 4.480 0.012 0.000 0.260 323 M C 2.595 178.860 176.300 -0.058 0.000 1.068 323 M CA 2.135 57.416 55.300 -0.032 0.000 1.109 323 M CB -0.213 32.419 32.600 0.053 0.000 1.342 323 M HN 0.243 nan 8.290 nan 0.000 0.405 324 R N 0.483 120.971 120.500 -0.021 0.000 2.091 324 R HA -0.217 4.130 4.340 0.012 0.000 0.238 324 R C 1.698 177.980 176.300 -0.031 0.000 1.136 324 R CA 2.327 58.420 56.100 -0.012 0.000 0.959 324 R CB -0.337 29.966 30.300 0.006 0.000 0.856 324 R HN 0.385 nan 8.270 nan 0.000 0.437 325 D N -0.873 119.484 120.400 -0.071 0.000 2.097 325 D HA -0.137 4.510 4.640 0.012 0.000 0.195 325 D C 1.730 177.994 176.300 -0.060 0.000 0.989 325 D CA 1.591 55.548 54.000 -0.071 0.000 0.827 325 D CB 0.140 40.874 40.800 -0.109 0.000 0.966 325 D HN 0.129 nan 8.370 nan 0.000 0.456 326 V N 0.467 120.291 119.914 -0.150 0.000 2.453 326 V HA -0.109 4.019 4.120 0.012 0.000 0.247 326 V C 2.595 178.709 176.094 0.033 0.000 1.048 326 V CA 1.231 63.485 62.300 -0.077 0.000 1.049 326 V CB -0.595 31.108 31.823 -0.200 0.000 0.672 326 V HN 0.244 nan 8.190 nan 0.000 0.457 327 R N 0.554 121.055 120.500 0.002 0.000 2.066 327 R HA -0.167 4.180 4.340 0.012 0.000 0.232 327 R C 1.956 178.266 176.300 0.016 0.000 1.131 327 R CA 2.075 58.186 56.100 0.019 0.000 0.955 327 R CB -0.738 29.573 30.300 0.018 0.000 0.851 327 R HN 0.466 nan 8.270 nan 0.000 0.432 328 D N -0.415 119.999 120.400 0.023 0.000 2.123 328 D HA -0.192 4.455 4.640 0.012 0.000 0.196 328 D C 1.663 177.987 176.300 0.039 0.000 0.992 328 D CA 1.111 55.123 54.000 0.022 0.000 0.833 328 D CB -0.471 40.345 40.800 0.026 0.000 0.954 328 D HN 0.274 nan 8.370 nan 0.000 0.455 329 Y N 1.071 121.341 120.300 -0.051 0.000 2.224 329 Y HA -0.156 4.400 4.550 0.011 0.000 0.289 329 Y C 2.091 177.959 175.900 -0.053 0.000 1.146 329 Y CA 0.867 58.938 58.100 -0.048 0.000 1.182 329 Y CB -0.438 37.995 38.460 -0.046 0.000 0.983 329 Y HN -0.043 nan 8.280 nan 0.000 0.524 330 L N 0.794 121.973 121.223 -0.074 0.000 2.012 330 L HA -0.220 4.128 4.340 0.012 0.000 0.210 330 L C 2.068 178.796 176.870 -0.238 0.000 1.073 330 L CA 2.257 56.997 54.840 -0.166 0.000 0.748 330 L CB -0.930 41.092 42.059 -0.062 0.000 0.891 330 L HN 0.313 nan 8.230 nan 0.000 0.431 331 E N -0.637 119.456 120.200 -0.179 0.000 2.077 331 E HA -0.279 4.078 4.350 0.012 0.000 0.193 331 E C 2.046 178.534 176.600 -0.187 0.000 0.989 331 E CA 1.268 57.554 56.400 -0.191 0.000 0.800 331 E CB -0.206 29.422 29.700 -0.119 0.000 0.746 331 E HN 0.686 nan 8.360 nan 0.000 0.452 332 E N 1.070 121.164 120.200 -0.177 0.000 2.049 332 E HA -0.253 4.105 4.350 0.012 0.000 0.198 332 E C 2.172 178.630 176.600 -0.237 0.000 1.007 332 E CA 1.072 57.367 56.400 -0.176 0.000 0.809 332 E CB 0.140 29.751 29.700 -0.149 0.000 0.749 332 E HN 0.038 nan 8.360 nan 0.000 0.450 333 R N 0.205 120.478 120.500 -0.380 0.000 2.096 333 R HA -0.095 4.252 4.340 0.012 0.000 0.235 333 R C 2.615 178.780 176.300 -0.224 0.000 1.127 333 R CA 0.863 56.744 56.100 -0.365 0.000 0.968 333 R CB -0.715 29.273 30.300 -0.520 0.000 0.861 333 R HN 0.353 nan 8.270 nan 0.000 0.440 334 L N 0.677 121.781 121.223 -0.198 0.000 2.046 334 L HA -0.179 4.168 4.340 0.012 0.000 0.208 334 L C 2.357 179.235 176.870 0.014 0.000 1.077 334 L CA 1.495 56.294 54.840 -0.069 0.000 0.747 334 L CB -0.389 41.501 42.059 -0.281 0.000 0.896 334 L HN 0.222 nan 8.230 nan 0.000 0.432 335 E N -0.047 120.109 120.200 -0.073 0.000 2.072 335 E HA -0.191 4.166 4.350 0.012 0.000 0.191 335 E C 2.329 178.899 176.600 -0.050 0.000 0.985 335 E CA 1.024 57.398 56.400 -0.044 0.000 0.801 335 E CB -0.153 29.504 29.700 -0.073 0.000 0.750 335 E HN 0.492 nan 8.360 nan 0.000 0.452 336 A N 1.380 124.144 122.820 -0.092 0.000 1.865 336 A HA -0.263 4.064 4.320 0.012 0.000 0.217 336 A C 2.074 179.584 177.584 -0.123 0.000 1.191 336 A CA 1.878 53.855 52.037 -0.100 0.000 0.623 336 A CB -0.423 18.506 19.000 -0.118 0.000 0.826 336 A HN 0.115 nan 8.150 nan 0.000 0.444 337 E N -1.468 118.619 120.200 -0.188 0.000 2.112 337 E HA -0.016 4.341 4.350 0.012 0.000 0.190 337 E C 1.331 177.672 176.600 -0.432 0.000 0.979 337 E CA 1.143 57.334 56.400 -0.348 0.000 0.814 337 E CB -0.193 29.202 29.700 -0.507 0.000 0.762 337 E HN 0.602 nan 8.360 nan 0.000 0.460 338 F N -0.825 119.090 119.950 -0.058 0.000 2.678 338 F HA 0.407 4.941 4.527 0.012 0.000 0.291 338 F C 0.857 176.635 175.800 -0.037 0.000 1.123 338 F CA 0.747 58.726 58.000 -0.036 0.000 1.395 338 F CB 0.978 39.966 39.000 -0.021 0.000 1.121 338 F HN 0.048 nan 8.300 nan 0.000 0.592 339 G N 1.012 109.871 108.800 0.097 0.000 3.233 339 G HA2 -0.152 3.815 3.960 0.012 0.000 0.686 339 G HA3 -0.152 3.815 3.960 0.012 0.000 0.686 339 G C 0.194 175.106 174.900 0.019 0.000 1.153 339 G CA -0.212 44.911 45.100 0.039 0.000 0.853 339 G HN 0.095 nan 8.290 nan 0.000 0.582 340 Q N 1.177 120.966 119.800 -0.018 0.000 2.077 340 Q HA -0.238 4.109 4.340 0.012 0.000 0.206 340 Q C 2.687 178.641 176.000 -0.076 0.000 0.989 340 Q CA 2.191 57.966 55.803 -0.046 0.000 0.853 340 Q CB -0.067 28.641 28.738 -0.050 0.000 0.907 340 Q HN 0.738 nan 8.270 nan 0.000 0.418 341 K N 0.571 120.931 120.400 -0.067 0.000 2.211 341 K HA -0.179 4.148 4.320 0.012 0.000 0.203 341 K C 1.704 178.226 176.600 -0.130 0.000 1.050 341 K CA 1.466 57.693 56.287 -0.100 0.000 0.945 341 K CB -0.402 32.064 32.500 -0.057 0.000 0.732 341 K HN 0.150 nan 8.250 nan 0.000 0.451 342 R N 0.096 120.562 120.500 -0.057 0.000 2.276 342 R HA 0.139 4.486 4.340 0.012 0.000 0.203 342 R C 0.014 176.298 176.300 -0.027 0.000 1.017 342 R CA 0.155 56.245 56.100 -0.016 0.000 1.010 342 R CB 0.248 30.581 30.300 0.056 0.000 0.900 342 R HN 0.071 nan 8.270 nan 0.000 0.469 343 I N 1.535 122.054 120.570 -0.084 0.000 2.354 343 I HA 0.195 4.372 4.170 0.012 0.000 0.292 343 I C -0.400 175.617 176.117 -0.167 0.000 0.989 343 I CA -0.613 60.668 61.300 -0.031 0.000 1.188 343 I CB 1.399 39.384 38.000 -0.024 0.000 1.342 343 I HN 0.132 nan 8.210 nan 0.000 0.457 344 H N 6.995 126.079 119.070 0.024 0.000 2.541 344 H HA 0.374 4.937 4.556 0.012 0.000 0.316 344 H C -0.454 174.889 175.328 0.025 0.000 1.043 344 H CA -0.600 55.444 56.048 -0.007 0.000 1.232 344 H CB 1.992 31.733 29.762 -0.035 0.000 1.406 344 H HN 0.363 nan 8.280 nan 0.000 0.469 345 L N 4.096 125.350 121.223 0.052 0.000 2.328 345 L HA 0.102 4.450 4.340 0.012 0.000 0.280 345 L C 1.059 177.921 176.870 -0.013 0.000 1.111 345 L CA -0.448 54.417 54.840 0.041 0.000 0.909 345 L CB 0.133 42.184 42.059 -0.014 0.000 1.277 345 L HN 0.529 nan 8.230 nan 0.000 0.433 346 N N 0.305 119.013 118.700 0.014 0.000 2.289 346 N HA -0.122 4.626 4.740 0.012 0.000 0.184 346 N C 1.438 176.918 175.510 -0.051 0.000 1.016 346 N CA 0.904 53.922 53.050 -0.052 0.000 0.872 346 N CB 0.158 38.625 38.487 -0.033 0.000 0.973 346 N HN 0.432 nan 8.380 nan 0.000 0.433 347 S N 0.207 115.907 115.700 0.000 0.000 2.607 347 S HA -0.011 4.466 4.470 0.012 0.000 0.224 347 S C 0.728 175.396 174.600 0.113 0.000 0.969 347 S CA 0.195 58.426 58.200 0.053 0.000 0.927 347 S CB 0.164 63.392 63.200 0.045 0.000 0.772 347 S HN 0.350 nan 8.310 nan 0.000 0.533 348 Q N 0.423 120.218 119.800 -0.008 0.000 2.368 348 Q HA 0.430 4.777 4.340 0.012 0.000 0.256 348 Q C -1.642 174.277 176.000 -0.135 0.000 0.980 348 Q CA -0.213 55.584 55.803 -0.010 0.000 0.887 348 Q CB 0.498 29.207 28.738 -0.048 0.000 1.221 348 Q HN 0.258 nan 8.270 nan 0.000 0.458 349 F N 4.740 124.704 119.950 0.023 0.000 2.493 349 F HA 0.406 4.940 4.527 0.012 0.000 0.329 349 F C -1.839 173.979 175.800 0.031 0.000 1.126 349 F CA -2.436 55.586 58.000 0.037 0.000 0.937 349 F CB 1.532 40.566 39.000 0.057 0.000 1.146 349 F HN 0.453 nan 8.300 nan 0.000 0.442 350 P HA 0.105 nan 4.420 nan 0.000 0.260 350 P C 0.765 178.130 177.300 0.109 0.000 1.185 350 P CA 0.864 64.024 63.100 0.101 0.000 0.763 350 P CB 0.497 32.240 31.700 0.072 0.000 0.776 351 G N 2.386 111.236 108.800 0.083 0.000 2.205 351 G HA2 -0.223 3.744 3.960 0.012 0.000 0.261 351 G HA3 -0.223 3.744 3.960 0.012 0.000 0.261 351 G C 0.235 175.178 174.900 0.072 0.000 0.980 351 G CA 0.238 45.378 45.100 0.067 0.000 0.632 351 G HN 0.626 nan 8.290 nan 0.000 0.533 352 T N 1.395 116.011 114.554 0.102 0.000 2.771 352 T HA 0.491 4.848 4.350 0.012 0.000 0.291 352 T C 0.324 175.071 174.700 0.079 0.000 0.954 352 T CA -0.092 62.062 62.100 0.089 0.000 1.045 352 T CB 1.727 70.659 68.868 0.107 0.000 0.917 352 T HN 0.474 nan 8.240 nan 0.000 0.484 353 Q N 3.179 123.011 119.800 0.053 0.000 2.330 353 Q HA 0.191 4.538 4.340 0.012 0.000 0.279 353 Q C 0.113 176.145 176.000 0.053 0.000 1.024 353 Q CA -0.049 55.782 55.803 0.046 0.000 0.900 353 Q CB 0.482 29.239 28.738 0.031 0.000 1.221 353 Q HN 0.669 nan 8.270 nan 0.000 0.396 354 R N 2.562 123.094 120.500 0.053 0.000 2.867 354 R HA 0.519 4.866 4.340 0.012 0.000 0.268 354 R C -0.795 175.532 176.300 0.044 0.000 1.014 354 R CA -1.047 55.085 56.100 0.054 0.000 0.946 354 R CB 0.653 30.991 30.300 0.064 0.000 1.208 354 R HN 0.461 nan 8.270 nan 0.000 0.477 355 L N 1.858 123.109 121.223 0.045 0.000 2.529 355 L HA 0.038 4.385 4.340 0.012 0.000 0.287 355 L C -1.148 175.749 176.870 0.044 0.000 1.241 355 L CA -1.137 53.730 54.840 0.045 0.000 0.857 355 L CB 0.353 42.442 42.059 0.050 0.000 1.113 355 L HN 0.608 nan 8.230 nan 0.000 0.504 356 P HA -0.105 nan 4.420 nan 0.000 0.225 356 P C 0.498 177.820 177.300 0.037 0.000 1.156 356 P CA 1.072 64.195 63.100 0.037 0.000 0.787 356 P CB 0.043 31.767 31.700 0.040 0.000 0.802 357 N N -0.863 117.865 118.700 0.047 0.000 2.299 357 N HA 0.012 4.760 4.740 0.012 0.000 0.187 357 N C -0.216 175.332 175.510 0.064 0.000 1.099 357 N CA 0.276 53.358 53.050 0.053 0.000 0.867 357 N CB -0.517 38.008 38.487 0.063 0.000 0.974 357 N HN -0.113 nan 8.380 nan 0.000 0.477 358 T N 0.925 115.514 114.554 0.059 0.000 2.794 358 T HA 0.354 4.712 4.350 0.012 0.000 0.280 358 T C -0.892 173.845 174.700 0.062 0.000 0.987 358 T CA -0.538 61.600 62.100 0.063 0.000 0.993 358 T CB 1.533 70.435 68.868 0.057 0.000 0.939 358 T HN 0.280 nan 8.240 nan 0.000 0.449 359 C N 5.867 125.217 119.300 0.083 0.000 2.455 359 C HA 0.481 4.948 4.460 0.012 0.000 0.321 359 C C -0.252 174.847 174.990 0.182 0.000 1.102 359 C CA -1.066 58.019 59.018 0.111 0.000 1.413 359 C CB -0.896 26.897 27.740 0.088 0.000 1.952 359 C HN 0.877 nan 8.230 nan 0.000 0.428 360 N N 4.971 123.747 118.700 0.128 0.000 2.414 360 N HA 0.583 5.331 4.740 0.012 0.000 0.256 360 N C -0.826 174.780 175.510 0.159 0.000 1.029 360 N CA 0.092 53.195 53.050 0.088 0.000 0.948 360 N CB 0.786 39.274 38.487 0.003 0.000 1.102 360 N HN 0.739 nan 8.380 nan 0.000 0.496 361 F N 0.234 120.158 119.950 -0.043 0.000 2.643 361 F HA 0.677 5.211 4.527 0.012 0.000 0.314 361 F C -1.120 174.645 175.800 -0.060 0.000 1.096 361 F CA -0.872 57.102 58.000 -0.043 0.000 0.953 361 F CB 1.104 40.078 39.000 -0.043 0.000 1.345 361 F HN 0.079 nan 8.300 nan 0.000 0.468 362 S N 1.647 117.334 115.700 -0.022 0.000 2.536 362 S HA 0.690 5.167 4.470 0.012 0.000 0.287 362 S C -0.964 173.668 174.600 0.053 0.000 1.101 362 S CA -0.650 57.463 58.200 -0.144 0.000 0.950 362 S CB 1.686 64.801 63.200 -0.143 0.000 1.056 362 S HN 0.597 nan 8.310 nan 0.000 0.481 363 I N 2.255 122.775 120.570 -0.083 0.000 2.321 363 I HA 0.390 4.567 4.170 0.012 0.000 0.291 363 I C 0.639 176.713 176.117 -0.070 0.000 0.998 363 I CA -0.607 60.635 61.300 -0.096 0.000 1.227 363 I CB 0.877 38.693 38.000 -0.307 0.000 1.368 363 I HN 0.385 nan 8.210 nan 0.000 0.466 364 R N 4.600 125.110 120.500 0.016 0.000 2.489 364 R HA 0.483 4.830 4.340 0.012 0.000 0.287 364 R C -0.158 176.130 176.300 -0.020 0.000 1.053 364 R CA 0.256 56.367 56.100 0.019 0.000 1.036 364 R CB 0.559 30.917 30.300 0.097 0.000 0.966 364 R HN 0.981 nan 8.270 nan 0.000 0.432 365 G N 5.145 113.923 108.800 -0.037 0.000 2.238 365 G HA2 0.035 4.002 3.960 0.012 0.000 0.276 365 G HA3 0.035 4.002 3.960 0.012 0.000 0.276 365 G C -2.521 172.350 174.900 -0.048 0.000 1.744 365 G CA -0.916 44.164 45.100 -0.034 0.000 0.912 365 G HN 0.357 nan 8.290 nan 0.000 0.744 366 P HA -0.092 nan 4.420 nan 0.000 0.219 366 P C 1.348 178.622 177.300 -0.043 0.000 1.146 366 P CA 1.028 64.109 63.100 -0.031 0.000 0.808 366 P CB 0.209 31.902 31.700 -0.012 0.000 0.779 367 R N -1.050 119.421 120.500 -0.048 0.000 2.362 367 R HA 0.245 4.592 4.340 0.012 0.000 0.227 367 R C 1.245 177.488 176.300 -0.094 0.000 0.905 367 R CA 0.120 56.184 56.100 -0.060 0.000 1.067 367 R CB -1.301 28.973 30.300 -0.043 0.000 1.078 367 R HN 0.146 nan 8.270 nan 0.000 0.516 368 L N 1.665 122.826 121.223 -0.104 0.000 2.939 368 L HA 0.233 4.580 4.340 0.012 0.000 0.239 368 L C -0.353 176.413 176.870 -0.173 0.000 1.325 368 L CA -0.357 54.403 54.840 -0.134 0.000 1.170 368 L CB -0.526 41.456 42.059 -0.129 0.000 1.538 368 L HN 0.112 nan 8.230 nan 0.000 0.452 369 Q N 0.183 119.871 119.800 -0.186 0.000 2.361 369 Q HA 0.097 4.444 4.340 0.012 0.000 0.276 369 Q C 1.508 177.369 176.000 -0.232 0.000 1.022 369 Q CA 0.740 56.425 55.803 -0.198 0.000 0.898 369 Q CB 1.192 29.829 28.738 -0.167 0.000 1.246 369 Q HN 0.377 nan 8.270 nan 0.000 0.410 370 G N 1.688 110.387 108.800 -0.168 0.000 2.529 370 G HA2 -0.372 3.595 3.960 0.012 0.000 0.219 370 G HA3 -0.372 3.595 3.960 0.012 0.000 0.219 370 G C 1.112 175.939 174.900 -0.121 0.000 1.177 370 G CA 1.702 46.705 45.100 -0.161 0.000 0.773 370 G HN 1.012 nan 8.290 nan 0.000 0.573 371 H N -0.718 118.298 119.070 -0.089 0.000 2.423 371 H HA 0.153 4.717 4.556 0.012 0.000 0.297 371 H C 2.243 177.542 175.328 -0.049 0.000 1.075 371 H CA 1.026 57.038 56.048 -0.060 0.000 1.342 371 H CB -0.376 29.359 29.762 -0.044 0.000 1.395 371 H HN 0.174 nan 8.280 nan 0.000 0.530 372 V N 0.802 120.306 119.914 -0.684 0.000 2.323 372 V HA -0.213 3.914 4.120 0.012 0.000 0.244 372 V C 2.580 178.552 176.094 -0.203 0.000 1.041 372 V CA 1.374 63.411 62.300 -0.437 0.000 1.025 372 V CB -0.422 31.129 31.823 -0.454 0.000 0.656 372 V HN 0.395 nan 8.190 nan 0.000 0.451 373 V N -0.069 119.735 119.914 -0.185 0.000 2.287 373 V HA -0.279 3.848 4.120 0.012 0.000 0.248 373 V C 2.343 178.398 176.094 -0.065 0.000 1.053 373 V CA 2.045 64.279 62.300 -0.110 0.000 1.027 373 V CB -0.576 31.171 31.823 -0.126 0.000 0.646 373 V HN 0.437 nan 8.190 nan 0.000 0.447 374 L N -0.022 121.162 121.223 -0.065 0.000 2.083 374 L HA -0.148 4.199 4.340 0.012 0.000 0.209 374 L C 2.687 179.551 176.870 -0.009 0.000 1.083 374 L CA 1.470 56.295 54.840 -0.025 0.000 0.752 374 L CB -0.738 41.311 42.059 -0.016 0.000 0.899 374 L HN 0.380 nan 8.230 nan 0.000 0.433 375 A N -0.996 121.815 122.820 -0.015 0.000 2.019 375 A HA -0.189 4.138 4.320 0.012 0.000 0.219 375 A C 2.111 179.695 177.584 -0.002 0.000 1.164 375 A CA 1.184 53.222 52.037 0.001 0.000 0.644 375 A CB -0.225 18.778 19.000 0.005 0.000 0.805 375 A HN 0.363 nan 8.150 nan 0.000 0.449 376 Q N -0.935 118.858 119.800 -0.012 0.000 2.425 376 Q HA 0.087 4.434 4.340 0.012 0.000 0.204 376 Q C 0.281 176.289 176.000 0.014 0.000 0.933 376 Q CA 0.115 55.917 55.803 -0.001 0.000 0.939 376 Q CB -0.639 28.094 28.738 -0.008 0.000 1.044 376 Q HN 0.628 nan 8.270 nan 0.000 0.513 377 C N 0.774 120.084 119.300 0.017 0.000 2.536 377 C HA 0.292 4.759 4.460 0.012 0.000 0.396 377 C C 1.666 176.674 174.990 0.030 0.000 1.279 377 C CA -0.403 58.634 59.018 0.031 0.000 2.148 377 C CB 0.405 28.166 27.740 0.035 0.000 2.584 377 C HN 0.400 nan 8.230 nan 0.000 0.579 378 R N 1.603 122.124 120.500 0.034 0.000 2.404 378 R HA 0.156 4.503 4.340 0.012 0.000 0.237 378 R C 0.895 177.218 176.300 0.038 0.000 0.907 378 R CA 0.220 56.340 56.100 0.033 0.000 1.063 378 R CB 0.326 30.643 30.300 0.029 0.000 1.134 378 R HN 0.633 nan 8.270 nan 0.000 0.529 379 V N 0.479 120.421 119.914 0.045 0.000 2.854 379 V HA 0.074 4.201 4.120 0.012 0.000 0.236 379 V C 0.539 176.669 176.094 0.059 0.000 1.157 379 V CA 0.005 62.337 62.300 0.053 0.000 1.187 379 V CB 0.034 31.891 31.823 0.056 0.000 0.949 379 V HN 0.093 nan 8.190 nan 0.000 0.488 380 L N 2.144 123.401 121.223 0.058 0.000 2.455 380 L HA 0.260 4.607 4.340 0.012 0.000 0.272 380 L C -0.289 176.603 176.870 0.038 0.000 1.174 380 L CA 0.977 55.849 54.840 0.054 0.000 0.869 380 L CB 0.225 42.319 42.059 0.058 0.000 1.130 380 L HN 0.237 nan 8.230 nan 0.000 0.474 381 M N 6.195 125.810 119.600 0.024 0.000 2.125 381 M HA 0.709 5.196 4.480 0.012 0.000 0.321 381 M C -0.262 175.972 176.300 -0.111 0.000 0.983 381 M CA -0.245 55.056 55.300 0.002 0.000 0.934 381 M CB 1.568 34.223 32.600 0.092 0.000 1.542 381 M HN 0.835 nan 8.290 nan 0.000 0.424 382 A N 2.079 124.844 122.820 -0.092 0.000 3.136 382 A HA 0.974 5.301 4.320 0.012 0.000 0.299 382 A C -0.985 176.550 177.584 -0.082 0.000 1.197 382 A CA -0.365 51.596 52.037 -0.126 0.000 0.640 382 A CB 1.324 20.285 19.000 -0.065 0.000 1.440 382 A HN 0.770 nan 8.150 nan 0.000 0.614 383 S N -1.996 113.663 115.700 -0.068 0.000 2.671 383 S HA 0.560 5.037 4.470 0.012 0.000 0.277 383 S C 0.065 174.638 174.600 -0.045 0.000 1.165 383 S CA 0.175 58.350 58.200 -0.042 0.000 0.822 383 S CB 0.912 64.093 63.200 -0.032 0.000 1.150 383 S HN 2.107 nan 8.310 nan 0.000 0.479 384 V N -1.917 117.981 119.914 -0.026 0.000 3.578 384 V HA 0.746 4.874 4.120 0.012 0.000 0.290 384 V C 0.764 176.850 176.094 -0.012 0.000 1.376 384 V CA 0.913 63.191 62.300 -0.036 0.000 1.083 384 V CB -0.557 31.256 31.823 -0.018 0.000 0.911 384 V HN 1.582 nan 8.190 nan 0.000 0.433 385 G N -0.342 108.464 108.800 0.010 0.000 2.452 385 G HA2 0.511 4.478 3.960 0.012 0.000 0.224 385 G HA3 0.511 4.478 3.960 0.012 0.000 0.224 385 G C -0.360 174.570 174.900 0.050 0.000 1.208 385 G CA -0.222 44.905 45.100 0.045 0.000 0.946 385 G HN 1.041 nan 8.290 nan 0.000 0.481 386 A N 0.023 122.889 122.820 0.077 0.000 2.540 386 A HA 0.652 4.979 4.320 0.012 0.000 0.239 386 A C 1.274 178.834 177.584 -0.041 0.000 1.061 386 A CA 1.266 53.295 52.037 -0.014 0.000 0.758 386 A CB -0.346 18.537 19.000 -0.195 0.000 0.991 386 A HN 2.376 nan 8.150 nan 0.000 0.502 396 P HA 0.131 nan 4.420 nan 0.000 0.274 396 P C -0.105 177.199 177.300 0.006 0.000 1.237 396 P CA -0.250 62.851 63.100 0.003 0.000 0.793 396 P CB 0.776 32.480 31.700 0.005 0.000 0.977 397 S N 1.799 117.498 115.700 -0.002 0.000 2.575 397 S HA 0.049 4.526 4.470 0.012 0.000 0.295 397 S C -1.339 173.272 174.600 0.020 0.000 1.267 397 S CA -0.857 57.349 58.200 0.011 0.000 1.074 397 S CB -0.266 62.956 63.200 0.036 0.000 0.829 397 S HN 0.229 nan 8.310 nan 0.000 0.497 398 P HA -0.088 nan 4.420 nan 0.000 0.218 398 P C 1.476 178.796 177.300 0.033 0.000 1.148 398 P CA 0.614 63.705 63.100 -0.015 0.000 0.822 398 P CB 0.022 31.674 31.700 -0.081 0.000 0.784 399 V N -0.383 119.574 119.914 0.071 0.000 2.307 399 V HA -0.214 3.913 4.120 0.012 0.000 0.245 399 V C 2.498 178.751 176.094 0.266 0.000 1.045 399 V CA 1.546 63.939 62.300 0.155 0.000 1.024 399 V CB -1.221 30.720 31.823 0.197 0.000 0.651 399 V HN 0.067 nan 8.190 nan 0.000 0.449 400 L N -0.628 120.717 121.223 0.203 0.000 2.042 400 L HA -0.227 4.120 4.340 0.012 0.000 0.210 400 L C 2.467 179.454 176.870 0.194 0.000 1.076 400 L CA 1.674 56.635 54.840 0.201 0.000 0.749 400 L CB -0.590 41.515 42.059 0.076 0.000 0.893 400 L HN 0.332 nan 8.230 nan 0.000 0.432 401 L N -0.933 120.365 121.223 0.126 0.000 2.042 401 L HA -0.236 4.111 4.340 0.012 0.000 0.210 401 L C 2.661 179.593 176.870 0.102 0.000 1.076 401 L CA 1.268 56.172 54.840 0.108 0.000 0.749 401 L CB -0.579 41.528 42.059 0.081 0.000 0.893 401 L HN 0.202 nan 8.230 nan 0.000 0.432 402 S N -1.466 114.281 115.700 0.078 0.000 2.419 402 S HA -0.163 4.314 4.470 0.012 0.000 0.233 402 S C 1.650 176.240 174.600 -0.017 0.000 1.016 402 S CA 1.008 59.211 58.200 0.005 0.000 0.974 402 S CB -0.305 62.859 63.200 -0.061 0.000 0.786 402 S HN 0.368 nan 8.310 nan 0.000 0.492 403 Y N 1.028 121.371 120.300 0.071 0.000 2.578 403 Y HA 0.199 4.756 4.550 0.011 0.000 0.297 403 Y C 1.811 177.811 175.900 0.168 0.000 1.176 403 Y CA 0.262 58.431 58.100 0.115 0.000 1.315 403 Y CB -0.134 38.433 38.460 0.179 0.000 1.031 403 Y HN 0.363 nan 8.280 nan 0.000 0.524 404 G N 0.044 108.983 108.800 0.232 0.000 2.136 404 G HA2 -0.262 3.705 3.960 0.012 0.000 0.242 404 G HA3 -0.262 3.705 3.960 0.012 0.000 0.242 404 G C -0.160 174.840 174.900 0.166 0.000 0.989 404 G CA 0.099 45.305 45.100 0.177 0.000 0.682 404 G HN 0.092 nan 8.290 nan 0.000 0.522 405 V N 2.228 122.243 119.914 0.168 0.000 2.521 405 V HA 0.334 4.461 4.120 0.012 0.000 0.286 405 V C -0.959 175.168 176.094 0.055 0.000 1.034 405 V CA -0.950 61.403 62.300 0.088 0.000 1.045 405 V CB 1.001 32.861 31.823 0.062 0.000 0.974 405 V HN 0.232 nan 8.190 nan 0.000 0.480 406 P HA 0.060 nan 4.420 nan 0.000 0.269 406 P C 0.577 177.895 177.300 0.030 0.000 1.215 406 P CA -0.259 62.865 63.100 0.039 0.000 0.780 406 P CB 0.498 32.202 31.700 0.007 0.000 0.898 407 F N 2.286 122.216 119.950 -0.033 0.000 2.095 407 F HA -0.250 4.284 4.527 0.011 0.000 0.298 407 F C 1.556 177.323 175.800 -0.055 0.000 1.104 407 F CA 1.975 59.953 58.000 -0.035 0.000 1.232 407 F CB -0.580 38.404 39.000 -0.026 0.000 0.987 407 F HN 0.187 nan 8.300 nan 0.000 0.475 408 D N 0.173 120.452 120.400 -0.202 0.000 2.149 408 D HA -0.160 4.487 4.640 0.012 0.000 0.198 408 D C 2.511 178.600 176.300 -0.352 0.000 0.990 408 D CA 1.693 55.508 54.000 -0.308 0.000 0.839 408 D CB -0.514 40.224 40.800 -0.102 0.000 0.948 408 D HN 0.309 nan 8.370 nan 0.000 0.460 409 V N 1.162 120.888 119.914 -0.313 0.000 2.407 409 V HA -0.115 4.012 4.120 0.012 0.000 0.245 409 V C 2.529 178.448 176.094 -0.292 0.000 1.041 409 V CA 1.450 63.536 62.300 -0.358 0.000 1.040 409 V CB -0.698 30.867 31.823 -0.431 0.000 0.671 409 V HN 0.156 nan 8.190 nan 0.000 0.455 410 A N 1.637 124.304 122.820 -0.256 0.000 1.908 410 A HA -0.257 4.070 4.320 0.012 0.000 0.218 410 A C 2.334 179.762 177.584 -0.261 0.000 1.181 410 A CA 2.146 54.061 52.037 -0.203 0.000 0.627 410 A CB -0.563 18.366 19.000 -0.117 0.000 0.818 410 A HN 0.697 nan 8.150 nan 0.000 0.445 411 R N -0.986 119.258 120.500 -0.427 0.000 2.235 411 R HA -0.006 4.341 4.340 0.012 0.000 0.213 411 R C 0.486 176.638 176.300 -0.246 0.000 1.059 411 R CA 1.523 57.403 56.100 -0.368 0.000 0.997 411 R CB -0.469 29.490 30.300 -0.568 0.000 0.884 411 R HN 0.341 nan 8.270 nan 0.000 0.462 412 N N 0.932 119.474 118.700 -0.263 0.000 2.280 412 N HA 0.161 4.908 4.740 0.012 0.000 0.192 412 N C -0.365 174.985 175.510 -0.267 0.000 1.109 412 N CA 0.430 53.337 53.050 -0.237 0.000 0.855 412 N CB 0.992 39.343 38.487 -0.226 0.000 0.974 412 N HN 0.328 nan 8.380 nan 0.000 0.482 413 A N 0.550 123.223 122.820 -0.245 0.000 2.440 413 A HA 0.460 4.787 4.320 0.012 0.000 0.251 413 A C -0.216 177.186 177.584 -0.304 0.000 1.089 413 A CA 0.023 51.897 52.037 -0.272 0.000 0.779 413 A CB 0.074 18.967 19.000 -0.178 0.000 1.022 413 A HN 0.242 nan 8.150 nan 0.000 0.492 414 L N 2.046 122.988 121.223 -0.469 0.000 2.365 414 L HA 0.569 4.917 4.340 0.012 0.000 0.273 414 L C 0.473 177.180 176.870 -0.272 0.000 1.000 414 L CA -0.453 54.143 54.840 -0.408 0.000 0.819 414 L CB 1.953 43.625 42.059 -0.644 0.000 1.284 414 L HN 0.813 nan 8.230 nan 0.000 0.418 415 R N 2.812 123.240 120.500 -0.120 0.000 2.239 415 R HA 0.570 4.917 4.340 0.012 0.000 0.332 415 R C -1.638 174.664 176.300 0.004 0.000 0.988 415 R CA -0.727 55.353 56.100 -0.033 0.000 0.859 415 R CB 0.718 31.005 30.300 -0.021 0.000 1.148 415 R HN 0.425 nan 8.270 nan 0.000 0.482 416 L N 3.412 124.685 121.223 0.083 0.000 2.287 416 L HA 0.384 4.731 4.340 0.012 0.000 0.287 416 L C -0.489 176.427 176.870 0.077 0.000 1.022 416 L CA 0.001 54.894 54.840 0.087 0.000 0.814 416 L CB 1.933 44.098 42.059 0.177 0.000 1.217 416 L HN 0.631 nan 8.230 nan 0.000 0.420 417 S N 2.527 118.261 115.700 0.056 0.000 2.605 417 S HA 0.793 5.270 4.470 0.012 0.000 0.308 417 S C -0.287 174.442 174.600 0.214 0.000 1.113 417 S CA -0.859 57.405 58.200 0.106 0.000 1.049 417 S CB 1.445 64.700 63.200 0.092 0.000 1.001 417 S HN 0.443 nan 8.310 nan 0.000 0.480 418 V N 0.983 121.016 119.914 0.198 0.000 3.134 418 V HA 1.033 5.160 4.120 0.012 0.000 0.313 418 V C 0.524 176.627 176.094 0.015 0.000 1.069 418 V CA 0.014 62.453 62.300 0.231 0.000 1.048 418 V CB 0.894 32.792 31.823 0.126 0.000 1.119 418 V HN 1.140 nan 8.190 nan 0.000 0.461 419 G N 0.671 109.270 108.800 -0.335 0.000 3.176 419 G HA2 0.467 4.434 3.960 0.012 0.000 0.272 419 G HA3 0.467 4.434 3.960 0.012 0.000 0.272 419 G C 0.142 174.903 174.900 -0.231 0.000 1.349 419 G CA -0.807 43.767 45.100 -0.877 0.000 0.953 419 G HN 0.719 nan 8.290 nan 0.000 0.559 420 R N -0.486 119.873 120.500 -0.236 0.000 2.096 420 R HA -0.070 4.277 4.340 0.012 0.000 0.235 420 R C 2.689 178.892 176.300 -0.162 0.000 1.127 420 R CA 1.906 57.883 56.100 -0.205 0.000 0.968 420 R CB -0.159 29.815 30.300 -0.544 0.000 0.861 420 R HN 0.482 nan 8.270 nan 0.000 0.440 421 S N -0.424 115.251 115.700 -0.042 0.000 2.524 421 S HA 0.024 4.501 4.470 0.012 0.000 0.216 421 S C 0.655 175.353 174.600 0.164 0.000 0.987 421 S CA -0.235 57.985 58.200 0.034 0.000 0.909 421 S CB 0.109 63.372 63.200 0.105 0.000 0.781 421 S HN 0.008 nan 8.310 nan 0.000 0.521 422 T N 3.971 118.678 114.554 0.254 0.000 2.902 422 T HA 0.351 4.709 4.350 0.012 0.000 0.301 422 T C 0.398 175.274 174.700 0.293 0.000 1.012 422 T CA 0.436 62.702 62.100 0.277 0.000 1.151 422 T CB 0.685 69.704 68.868 0.252 0.000 0.946 422 T HN 0.632 nan 8.240 nan 0.000 0.542 423 T N 0.703 115.373 114.554 0.194 0.000 2.940 423 T HA 0.446 4.804 4.350 0.012 0.000 0.288 423 T C 1.249 176.003 174.700 0.089 0.000 1.033 423 T CA -1.258 60.928 62.100 0.144 0.000 1.033 423 T CB 1.661 70.594 68.868 0.109 0.000 1.079 423 T HN 0.487 nan 8.240 nan 0.000 0.496 424 R N 0.610 121.113 120.500 0.005 0.000 2.096 424 R HA -0.036 4.311 4.340 0.012 0.000 0.235 424 R C 2.673 179.021 176.300 0.080 0.000 1.127 424 R CA 1.310 57.382 56.100 -0.046 0.000 0.968 424 R CB -0.870 29.152 30.300 -0.463 0.000 0.861 424 R HN 0.818 nan 8.270 nan 0.000 0.440 425 A N 1.397 124.244 122.820 0.046 0.000 1.940 425 A HA -0.223 4.105 4.320 0.012 0.000 0.219 425 A C 1.904 179.546 177.584 0.097 0.000 1.176 425 A CA 1.514 53.593 52.037 0.070 0.000 0.631 425 A CB -0.315 18.713 19.000 0.047 0.000 0.814 425 A HN 0.329 nan 8.150 nan 0.000 0.446 426 E N -0.566 119.697 120.200 0.106 0.000 2.106 426 E HA -0.096 4.261 4.350 0.012 0.000 0.192 426 E C 1.971 178.646 176.600 0.124 0.000 0.984 426 E CA 1.078 57.547 56.400 0.114 0.000 0.806 426 E CB -0.222 29.557 29.700 0.131 0.000 0.750 426 E HN 0.375 nan 8.360 nan 0.000 0.458 427 V N 2.045 122.053 119.914 0.155 0.000 2.282 427 V HA -0.301 3.826 4.120 0.012 0.000 0.249 427 V C 1.698 177.864 176.094 0.120 0.000 1.057 427 V CA 2.067 64.461 62.300 0.158 0.000 1.032 427 V CB -0.451 31.530 31.823 0.265 0.000 0.645 427 V HN 0.265 nan 8.190 nan 0.000 0.447 428 D N -0.046 120.450 120.400 0.159 0.000 2.123 428 D HA -0.142 4.505 4.640 0.012 0.000 0.196 428 D C 2.154 178.491 176.300 0.061 0.000 0.992 428 D CA 1.234 55.294 54.000 0.100 0.000 0.833 428 D CB -0.278 40.595 40.800 0.121 0.000 0.954 428 D HN 0.358 nan 8.370 nan 0.000 0.455 429 L N 0.375 121.642 121.223 0.072 0.000 2.042 429 L HA -0.158 4.190 4.340 0.012 0.000 0.210 429 L C 2.582 179.488 176.870 0.061 0.000 1.076 429 L CA 0.646 55.522 54.840 0.060 0.000 0.749 429 L CB -0.355 41.744 42.059 0.066 0.000 0.893 429 L HN -0.057 nan 8.230 nan 0.000 0.432 430 V N -0.976 118.981 119.914 0.072 0.000 2.453 430 V HA -0.202 3.925 4.120 0.012 0.000 0.247 430 V C 2.353 178.497 176.094 0.083 0.000 1.048 430 V CA 1.241 63.589 62.300 0.079 0.000 1.049 430 V CB 0.086 31.962 31.823 0.088 0.000 0.672 430 V HN 0.180 nan 8.190 nan 0.000 0.457 431 V N -0.645 119.302 119.914 0.055 0.000 2.358 431 V HA -0.267 3.860 4.120 0.012 0.000 0.246 431 V C 2.468 178.580 176.094 0.029 0.000 1.047 431 V CA 1.923 64.250 62.300 0.045 0.000 1.035 431 V CB -0.567 31.232 31.823 -0.040 0.000 0.658 431 V HN 0.481 nan 8.190 nan 0.000 0.452 432 Q N 0.168 119.973 119.800 0.008 0.000 2.084 432 Q HA -0.221 4.126 4.340 0.012 0.000 0.202 432 Q C 1.912 177.933 176.000 0.035 0.000 0.978 432 Q CA 2.084 57.886 55.803 -0.002 0.000 0.844 432 Q CB -0.605 28.134 28.738 0.001 0.000 0.898 432 Q HN 0.679 nan 8.270 nan 0.000 0.426 433 D N -0.828 119.606 120.400 0.057 0.000 2.123 433 D HA -0.144 4.503 4.640 0.012 0.000 0.196 433 D C 1.715 178.076 176.300 0.101 0.000 0.992 433 D CA 0.999 55.040 54.000 0.068 0.000 0.833 433 D CB -0.110 40.731 40.800 0.068 0.000 0.954 433 D HN 0.307 nan 8.370 nan 0.000 0.455 434 L N 0.019 121.333 121.223 0.152 0.000 2.056 434 L HA -0.124 4.223 4.340 0.012 0.000 0.207 434 L C 2.571 179.644 176.870 0.339 0.000 1.078 434 L CA 1.123 56.109 54.840 0.244 0.000 0.749 434 L CB -0.403 41.865 42.059 0.347 0.000 0.901 434 L HN 0.052 nan 8.230 nan 0.000 0.433 435 K N 0.499 121.056 120.400 0.262 0.000 2.009 435 K HA -0.291 4.036 4.320 0.012 0.000 0.210 435 K C 2.174 178.849 176.600 0.125 0.000 1.049 435 K CA 2.099 58.474 56.287 0.147 0.000 0.929 435 K CB -0.042 32.391 32.500 -0.111 0.000 0.714 435 K HN 0.341 nan 8.250 nan 0.000 0.440 436 Q N 0.251 120.097 119.800 0.077 0.000 2.119 436 Q HA -0.049 4.298 4.340 0.012 0.000 0.201 436 Q C 1.832 177.870 176.000 0.063 0.000 0.972 436 Q CA 1.693 57.530 55.803 0.056 0.000 0.847 436 Q CB -0.580 28.180 28.738 0.037 0.000 0.903 436 Q HN 0.330 nan 8.270 nan 0.000 0.433 437 A N 0.789 123.655 122.820 0.077 0.000 1.902 437 A HA -0.091 4.236 4.320 0.012 0.000 0.217 437 A C 2.366 179.981 177.584 0.052 0.000 1.181 437 A CA 1.648 53.718 52.037 0.054 0.000 0.623 437 A CB -0.897 18.132 19.000 0.049 0.000 0.818 437 A HN 0.260 nan 8.150 nan 0.000 0.443 438 V N -0.182 119.790 119.914 0.096 0.000 2.358 438 V HA -0.214 3.913 4.120 0.012 0.000 0.246 438 V C 3.051 179.192 176.094 0.077 0.000 1.047 438 V CA 1.805 64.158 62.300 0.089 0.000 1.035 438 V CB -1.221 30.710 31.823 0.180 0.000 0.658 438 V HN 0.618 nan 8.190 nan 0.000 0.452 439 A N 0.893 123.765 122.820 0.087 0.000 1.883 439 A HA -0.316 4.011 4.320 0.012 0.000 0.217 439 A C 2.223 179.828 177.584 0.034 0.000 1.186 439 A CA 2.175 54.246 52.037 0.057 0.000 0.624 439 A CB -0.557 18.470 19.000 0.046 0.000 0.822 439 A HN 0.767 nan 8.150 nan 0.000 0.444 440 Q N -0.491 119.326 119.800 0.029 0.000 2.297 440 Q HA 0.095 4.443 4.340 0.012 0.000 0.204 440 Q C 1.730 177.735 176.000 0.008 0.000 0.962 440 Q CA 1.190 57.003 55.803 0.016 0.000 0.879 440 Q CB -0.423 28.323 28.738 0.014 0.000 0.947 440 Q HN 0.600 nan 8.270 nan 0.000 0.462 441 L N 0.595 121.821 121.223 0.005 0.000 2.179 441 L HA -0.043 4.304 4.340 0.012 0.000 0.208 441 L C 1.878 178.745 176.870 -0.004 0.000 1.096 441 L CA 0.989 55.824 54.840 -0.009 0.000 0.779 441 L CB -0.106 41.938 42.059 -0.025 0.000 0.922 441 L HN 0.253 nan 8.230 nan 0.000 0.443 442 E N -0.332 119.873 120.200 0.008 0.000 2.482 442 E HA -0.063 4.294 4.350 0.012 0.000 0.196 442 E C -0.402 176.204 176.600 0.010 0.000 1.047 442 E CA -0.038 56.369 56.400 0.011 0.000 0.869 442 E CB 0.112 29.827 29.700 0.024 0.000 0.836 442 E HN 0.338 nan 8.360 nan 0.000 0.520 443 D N 0.000 120.406 120.400 0.009 0.000 6.856 443 D HA 0.000 4.647 4.640 0.012 0.000 0.175 443 D CA 0.000 54.005 54.000 0.008 0.000 0.868 443 D CB 0.000 40.803 40.800 0.006 0.000 0.688 443 D HN 0.000 nan 8.370 nan 0.000 0.683