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 3agj_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPHMNLVVIG HVDHGKSTLV GHLLYRLGYI EEKKLKELEE QAKSRGKESF DATA SEQUENCE KFAWILDKMK EERERGITID LTFMKFETKK YVFTIIDAPG HRDFVKNMIT DATA SEQUENCE GASQADAAIL VVSARKGEFE AGMSTEGQTR EHLLLARTMG IEQIIVAVNK DATA SEQUENCE MDAPDVNYDQ KRYEFVVSVL KKFMKGLGYQ VDKIPFIPVS AWKGDNLIER DATA SEQUENCE SPNMPWYNGP TLVEALDQLQ PPAKPVDKPL RIPVQNVYSI PGAGTVPVGR DATA SEQUENCE VETGVLRVGD KVVFMPPGVV GEVRSIEMHY QQLQQAEPGD NIGFAVRGVS DATA SEQUENCE KSDIKRGDVA GHLDKPPTVA EEFEARIFVI WHPSAITVGY TPVIHVHTAS DATA SEQUENCE VSSRIIEIKA KLDPKTGQVV EQNPQFLKAG DAAIVRFKPV KPLVVEKFSE DATA SEQUENCE IPQLGRFAMR DMNRTVGIGI VTDVKPAKVD IK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.630 176.600 0.050 0.000 0.988 4 K CA 0.000 56.299 56.287 0.020 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 P HA -0.013 nan 4.420 nan 0.000 0.267 5 P C -1.161 176.153 177.300 0.023 0.000 1.200 5 P CA -0.074 63.080 63.100 0.090 0.000 0.772 5 P CB 0.374 32.175 31.700 0.168 0.000 0.855 6 H N 3.024 122.017 119.070 -0.129 0.000 2.492 6 H HA 0.600 5.157 4.556 0.001 0.000 0.345 6 H C -1.020 174.157 175.328 -0.250 0.000 1.136 6 H CA -0.497 55.436 56.048 -0.192 0.000 1.202 6 H CB 0.940 30.645 29.762 -0.094 0.000 1.524 6 H HN 0.312 nan 8.280 nan 0.000 0.506 7 M N 3.120 122.123 119.600 -0.996 0.000 2.520 7 M HA 0.229 4.710 4.480 0.001 0.000 0.283 7 M C -0.959 175.073 176.300 -0.446 0.000 1.237 7 M CA -0.908 54.031 55.300 -0.601 0.000 0.885 7 M CB 2.576 34.911 32.600 -0.440 0.000 1.727 7 M HN 0.546 nan 8.290 nan 0.000 0.468 8 N N 2.536 121.158 118.700 -0.131 0.000 2.421 8 N HA 0.594 5.335 4.740 0.001 0.000 0.285 8 N C -1.550 174.008 175.510 0.080 0.000 1.027 8 N CA -0.326 52.747 53.050 0.038 0.000 0.918 8 N CB 2.095 40.653 38.487 0.118 0.000 1.152 8 N HN 0.504 nan 8.380 nan 0.000 0.485 9 L N 1.949 123.231 121.223 0.099 0.000 2.325 9 L HA 0.419 4.760 4.340 0.001 0.000 0.281 9 L C -0.331 176.549 176.870 0.016 0.000 1.004 9 L CA -0.886 53.977 54.840 0.039 0.000 0.823 9 L CB 2.179 44.225 42.059 -0.022 0.000 1.236 9 L HN 0.140 nan 8.230 nan 0.000 0.415 10 V N 5.334 125.247 119.914 -0.002 0.000 2.427 10 V HA 0.449 4.570 4.120 0.001 0.000 0.286 10 V C -0.318 175.761 176.094 -0.025 0.000 1.034 10 V CA -0.378 61.906 62.300 -0.026 0.000 0.893 10 V CB 2.111 33.920 31.823 -0.022 0.000 0.982 10 V HN 0.415 nan 8.190 nan 0.000 0.452 11 V N 8.600 128.496 119.914 -0.029 0.000 2.333 11 V HA 0.456 4.577 4.120 0.001 0.000 0.274 11 V C 0.232 176.340 176.094 0.024 0.000 1.028 11 V CA -0.213 62.084 62.300 -0.004 0.000 0.851 11 V CB 0.823 32.644 31.823 -0.003 0.000 1.000 11 V HN 0.799 nan 8.190 nan 0.000 0.456 12 I N 2.012 122.616 120.570 0.057 0.000 3.170 12 I HA 1.127 5.298 4.170 0.001 0.000 0.312 12 I C 0.249 176.492 176.117 0.209 0.000 1.085 12 I CA -0.815 60.572 61.300 0.146 0.000 0.999 12 I CB 2.449 40.526 38.000 0.128 0.000 1.233 12 I HN 0.757 nan 8.210 nan 0.000 0.467 13 G N 0.478 109.495 108.800 0.361 0.000 2.339 13 G HA2 0.089 4.049 3.960 0.001 0.000 0.381 13 G HA3 0.089 4.049 3.960 0.001 0.000 0.381 13 G C -1.448 173.352 174.900 -0.166 0.000 1.400 13 G CA -0.797 44.350 45.100 0.079 0.000 1.002 13 G HN 1.195 nan 8.290 nan 0.000 0.633 14 H N -1.027 117.760 119.070 -0.472 0.000 2.895 14 H HA 0.348 4.904 4.556 0.001 0.000 0.371 14 H C 1.090 176.149 175.328 -0.448 0.000 1.219 14 H CA 1.030 56.690 56.048 -0.647 0.000 1.431 14 H CB 0.994 30.147 29.762 -1.015 0.000 1.414 14 H HN 0.764 nan 8.280 nan 0.000 0.617 15 V N 3.606 123.087 119.914 -0.721 0.000 2.540 15 V HA -0.056 4.065 4.120 0.001 0.000 0.297 15 V C 0.115 176.244 176.094 0.059 0.000 1.024 15 V CA 1.175 63.327 62.300 -0.246 0.000 1.105 15 V CB -0.053 31.601 31.823 -0.282 0.000 0.938 15 V HN 1.142 nan 8.190 nan 0.000 0.482 16 D N 2.773 123.257 120.400 0.141 0.000 2.911 16 D HA -0.206 4.434 4.640 0.001 0.000 0.199 16 D C 0.972 177.439 176.300 0.278 0.000 1.041 16 D CA 1.704 55.834 54.000 0.217 0.000 1.013 16 D CB -1.447 39.480 40.800 0.212 0.000 1.093 16 D HN 0.948 nan 8.370 nan 0.000 0.431 17 H N -0.355 118.782 119.070 0.111 0.000 2.567 17 H HA 0.201 4.757 4.556 0.001 0.000 0.276 17 H C 1.739 177.113 175.328 0.076 0.000 1.016 17 H CA 0.711 56.814 56.048 0.092 0.000 1.186 17 H CB 0.203 30.028 29.762 0.106 0.000 1.351 17 H HN 0.373 nan 8.280 nan 0.000 0.605 18 G N 0.992 109.911 108.800 0.198 0.000 2.145 18 G HA2 -0.231 3.730 3.960 0.001 0.000 0.176 18 G HA3 -0.231 3.730 3.960 0.001 0.000 0.176 18 G C 0.906 175.884 174.900 0.131 0.000 1.013 18 G CA 0.145 45.329 45.100 0.140 0.000 0.689 18 G HN 0.320 nan 8.290 nan 0.000 0.506 19 K N 0.329 120.811 120.400 0.136 0.000 2.032 19 K HA -0.047 4.273 4.320 0.001 0.000 0.209 19 K C 2.653 179.312 176.600 0.099 0.000 1.048 19 K CA 1.774 58.125 56.287 0.105 0.000 0.927 19 K CB -0.219 32.344 32.500 0.104 0.000 0.712 19 K HN 0.318 nan 8.250 nan 0.000 0.441 20 S N 0.251 116.033 115.700 0.137 0.000 2.345 20 S HA -0.152 4.319 4.470 0.001 0.000 0.220 20 S C 2.243 176.947 174.600 0.173 0.000 1.031 20 S CA 1.871 60.166 58.200 0.158 0.000 0.996 20 S CB -0.458 62.873 63.200 0.218 0.000 0.882 20 S HN 0.598 nan 8.310 nan 0.000 0.445 21 T N 1.694 116.367 114.554 0.198 0.000 2.746 21 T HA -0.102 4.249 4.350 0.001 0.000 0.267 21 T C 1.823 176.558 174.700 0.059 0.000 1.039 21 T CA 1.258 63.486 62.100 0.212 0.000 1.142 21 T CB -0.568 68.482 68.868 0.304 0.000 0.866 21 T HN 0.162 nan 8.240 nan 0.000 0.444 22 L N 1.377 122.633 121.223 0.054 0.000 2.013 22 L HA -0.004 4.337 4.340 0.001 0.000 0.212 22 L C 2.658 179.499 176.870 -0.049 0.000 1.073 22 L CA 1.611 56.447 54.840 -0.006 0.000 0.753 22 L CB -1.245 40.820 42.059 0.009 0.000 0.890 22 L HN 0.269 nan 8.230 nan 0.000 0.432 23 V N 0.065 119.967 119.914 -0.019 0.000 2.270 23 V HA -0.165 3.956 4.120 0.001 0.000 0.245 23 V C 2.659 178.730 176.094 -0.037 0.000 1.043 23 V CA 1.678 63.945 62.300 -0.055 0.000 1.014 23 V CB -1.539 30.271 31.823 -0.021 0.000 0.645 23 V HN 0.622 nan 8.190 nan 0.000 0.447 24 G N -0.980 107.851 108.800 0.052 0.000 2.491 24 G HA2 -0.367 3.594 3.960 0.001 0.000 0.218 24 G HA3 -0.367 3.594 3.960 0.001 0.000 0.218 24 G C 1.559 176.515 174.900 0.094 0.000 1.180 24 G CA 1.377 46.560 45.100 0.139 0.000 0.774 24 G HN 0.554 nan 8.290 nan 0.000 0.562 25 H N 0.278 119.122 119.070 -0.377 0.000 2.321 25 H HA 0.011 4.567 4.556 0.001 0.000 0.300 25 H C 2.499 177.680 175.328 -0.244 0.000 1.087 25 H CA 1.351 56.971 56.048 -0.714 0.000 1.319 25 H CB -0.526 28.545 29.762 -1.152 0.000 1.379 25 H HN 0.243 nan 8.280 nan 0.000 0.501 26 L N 0.169 121.308 121.223 -0.141 0.000 2.079 26 L HA -0.142 4.199 4.340 0.001 0.000 0.210 26 L C 2.238 179.019 176.870 -0.149 0.000 1.081 26 L CA 1.339 56.060 54.840 -0.199 0.000 0.752 26 L CB -0.581 41.322 42.059 -0.260 0.000 0.896 26 L HN 0.242 nan 8.230 nan 0.000 0.433 27 L N -2.102 119.070 121.223 -0.085 0.000 2.023 27 L HA -0.214 4.127 4.340 0.001 0.000 0.205 27 L C 2.500 179.490 176.870 0.200 0.000 1.073 27 L CA 1.500 56.360 54.840 0.034 0.000 0.745 27 L CB -0.978 41.112 42.059 0.053 0.000 0.900 27 L HN 0.320 nan 8.230 nan 0.000 0.435 28 Y N 1.173 121.547 120.300 0.123 0.000 2.081 28 Y HA -0.302 4.248 4.550 0.001 0.000 0.280 28 Y C 2.857 178.819 175.900 0.104 0.000 1.163 28 Y CA 1.620 59.820 58.100 0.167 0.000 1.135 28 Y CB -0.275 38.367 38.460 0.302 0.000 0.970 28 Y HN -0.021 nan 8.280 nan 0.000 0.498 29 R N -0.474 119.981 120.500 -0.075 0.000 2.105 29 R HA -0.148 4.193 4.340 0.001 0.000 0.239 29 R C 2.101 178.298 176.300 -0.172 0.000 1.135 29 R CA 1.148 57.112 56.100 -0.227 0.000 0.967 29 R CB -0.905 29.275 30.300 -0.200 0.000 0.861 29 R HN 0.353 nan 8.270 nan 0.000 0.442 30 L N -0.260 120.923 121.223 -0.067 0.000 2.376 30 L HA 0.005 4.345 4.340 0.001 0.000 0.219 30 L C 1.128 177.923 176.870 -0.124 0.000 1.133 30 L CA 1.822 56.663 54.840 0.001 0.000 0.816 30 L CB -0.718 41.457 42.059 0.194 0.000 0.933 30 L HN 0.545 nan 8.230 nan 0.000 0.449 31 G N -2.558 106.146 108.800 -0.161 0.000 2.143 31 G HA2 -0.301 3.659 3.960 0.001 0.000 0.175 31 G HA3 -0.301 3.659 3.960 0.001 0.000 0.175 31 G C 0.351 175.092 174.900 -0.266 0.000 1.004 31 G CA 0.062 45.005 45.100 -0.262 0.000 0.671 31 G HN 0.336 nan 8.290 nan 0.000 0.512 32 Y N -0.417 119.915 120.300 0.053 0.000 2.485 32 Y HA 0.611 5.161 4.550 0.001 0.000 0.260 32 Y C 0.839 176.816 175.900 0.129 0.000 1.173 32 Y CA -0.408 57.750 58.100 0.096 0.000 1.252 32 Y CB 0.648 39.174 38.460 0.109 0.000 1.123 32 Y HN 0.227 nan 8.280 nan 0.000 0.524 33 I N -0.118 120.615 120.570 0.272 0.000 2.499 33 I HA 0.189 4.359 4.170 0.001 0.000 0.288 33 I C -0.366 175.908 176.117 0.263 0.000 1.048 33 I CA -1.300 60.170 61.300 0.285 0.000 1.062 33 I CB 1.787 39.998 38.000 0.352 0.000 1.238 33 I HN -0.047 nan 8.210 nan 0.000 0.426 34 E N 5.168 125.478 120.200 0.183 0.000 2.398 34 E HA 0.074 4.425 4.350 0.001 0.000 0.263 34 E C 0.511 177.211 176.600 0.167 0.000 1.046 34 E CA -0.279 56.208 56.400 0.145 0.000 0.908 34 E CB 0.866 30.624 29.700 0.096 0.000 0.963 34 E HN 0.438 nan 8.360 nan 0.000 0.431 35 E N 2.500 122.797 120.200 0.161 0.000 2.097 35 E HA -0.282 4.069 4.350 0.001 0.000 0.196 35 E C 2.230 178.869 176.600 0.066 0.000 1.000 35 E CA 1.973 58.461 56.400 0.147 0.000 0.804 35 E CB -0.360 29.410 29.700 0.117 0.000 0.740 35 E HN 0.577 nan 8.360 nan 0.000 0.454 36 K N 1.635 122.067 120.400 0.054 0.000 2.148 36 K HA -0.146 4.174 4.320 0.001 0.000 0.204 36 K C 1.949 178.564 176.600 0.025 0.000 1.050 36 K CA 1.829 58.135 56.287 0.031 0.000 0.942 36 K CB -0.396 32.123 32.500 0.031 0.000 0.724 36 K HN -0.042 nan 8.250 nan 0.000 0.446 37 K N 0.284 120.709 120.400 0.041 0.000 2.007 37 K HA 0.022 4.343 4.320 0.001 0.000 0.206 37 K C 1.957 178.562 176.600 0.009 0.000 1.047 37 K CA 1.230 57.542 56.287 0.041 0.000 0.937 37 K CB -0.547 31.994 32.500 0.069 0.000 0.718 37 K HN 0.229 nan 8.250 nan 0.000 0.438 38 L N 1.118 122.327 121.223 -0.023 0.000 2.187 38 L HA -0.115 4.225 4.340 0.001 0.000 0.213 38 L C 2.142 178.906 176.870 -0.176 0.000 1.100 38 L CA 2.613 57.361 54.840 -0.154 0.000 0.765 38 L CB -0.945 40.903 42.059 -0.352 0.000 0.904 38 L HN 0.276 nan 8.230 nan 0.000 0.437 39 K N -0.601 119.738 120.400 -0.101 0.000 2.098 39 K HA -0.044 4.277 4.320 0.001 0.000 0.203 39 K C 1.951 178.523 176.600 -0.048 0.000 1.051 39 K CA 1.227 57.462 56.287 -0.086 0.000 0.957 39 K CB -0.834 31.636 32.500 -0.049 0.000 0.738 39 K HN 0.607 nan 8.250 nan 0.000 0.447 40 E N 0.534 120.725 120.200 -0.015 0.000 2.085 40 E HA -0.130 4.221 4.350 0.001 0.000 0.194 40 E C 2.139 178.758 176.600 0.031 0.000 0.994 40 E CA 1.367 57.775 56.400 0.013 0.000 0.801 40 E CB -0.329 29.388 29.700 0.029 0.000 0.743 40 E HN 0.470 nan 8.360 nan 0.000 0.453 41 L N 0.756 122.000 121.223 0.034 0.000 2.017 41 L HA -0.214 4.126 4.340 0.001 0.000 0.208 41 L C 2.640 179.515 176.870 0.009 0.000 1.073 41 L CA 1.254 56.146 54.840 0.086 0.000 0.745 41 L CB -0.446 41.668 42.059 0.091 0.000 0.894 41 L HN 0.175 nan 8.230 nan 0.000 0.432 42 E N 0.172 120.323 120.200 -0.081 0.000 2.070 42 E HA -0.316 4.035 4.350 0.001 0.000 0.197 42 E C 2.130 178.692 176.600 -0.064 0.000 1.004 42 E CA 1.808 58.139 56.400 -0.116 0.000 0.805 42 E CB 0.004 29.617 29.700 -0.146 0.000 0.744 42 E HN 0.443 nan 8.360 nan 0.000 0.451 43 E N -0.156 120.027 120.200 -0.028 0.000 2.031 43 E HA -0.254 4.097 4.350 0.001 0.000 0.193 43 E C 2.207 178.821 176.600 0.023 0.000 0.994 43 E CA 1.014 57.411 56.400 -0.004 0.000 0.800 43 E CB 0.000 29.704 29.700 0.006 0.000 0.752 43 E HN 0.221 nan 8.360 nan 0.000 0.447 44 Q N 0.381 120.222 119.800 0.069 0.000 2.045 44 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 44 Q C 2.118 178.208 176.000 0.150 0.000 0.991 44 Q CA 1.655 57.548 55.803 0.149 0.000 0.851 44 Q CB -0.662 28.226 28.738 0.250 0.000 0.911 44 Q HN 0.397 nan 8.270 nan 0.000 0.418 45 A N 1.355 124.176 122.820 0.002 0.000 1.837 45 A HA -0.280 4.040 4.320 0.001 0.000 0.216 45 A C 2.455 179.956 177.584 -0.138 0.000 1.210 45 A CA 3.527 55.371 52.037 -0.322 0.000 0.632 45 A CB -1.302 17.387 19.000 -0.519 0.000 0.843 45 A HN 0.430 nan 8.150 nan 0.000 0.448 46 K N -0.465 119.877 120.400 -0.097 0.000 2.071 46 K HA -0.298 4.023 4.320 0.001 0.000 0.217 46 K C 2.484 179.075 176.600 -0.015 0.000 1.054 46 K CA 2.966 59.223 56.287 -0.049 0.000 0.937 46 K CB -1.741 30.737 32.500 -0.035 0.000 0.719 46 K HN 0.840 nan 8.250 nan 0.000 0.454 47 S N 0.139 115.843 115.700 0.007 0.000 2.374 47 S HA -0.165 4.306 4.470 0.001 0.000 0.227 47 S C 1.435 176.060 174.600 0.042 0.000 1.037 47 S CA 1.234 59.452 58.200 0.029 0.000 1.024 47 S CB -0.176 63.051 63.200 0.045 0.000 0.861 47 S HN 0.671 nan 8.310 nan 0.000 0.456 48 R N -0.807 119.733 120.500 0.067 0.000 2.524 48 R HA 0.408 4.748 4.340 0.001 0.000 0.236 48 R C 2.056 178.383 176.300 0.046 0.000 1.240 48 R CA 0.112 56.263 56.100 0.084 0.000 1.111 48 R CB -0.480 29.931 30.300 0.185 0.000 1.436 48 R HN 0.353 nan 8.270 nan 0.000 0.573 49 G N 1.480 110.312 108.800 0.052 0.000 2.545 49 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 49 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 49 G C 0.088 174.995 174.900 0.011 0.000 1.218 49 G CA 0.751 45.869 45.100 0.030 0.000 0.787 49 G HN 0.294 nan 8.290 nan 0.000 0.571 50 K N 0.585 120.972 120.400 -0.022 0.000 2.494 50 K HA 0.409 4.730 4.320 0.001 0.000 0.273 50 K C 0.961 177.524 176.600 -0.062 0.000 0.970 50 K CA 0.957 57.217 56.287 -0.046 0.000 0.963 50 K CB 0.466 32.700 32.500 -0.443 0.000 0.913 50 K HN 0.505 nan 8.250 nan 0.000 0.502 51 E N -0.091 120.134 120.200 0.042 0.000 3.027 51 E HA -0.046 4.305 4.350 0.001 0.000 0.221 51 E C 0.900 177.415 176.600 -0.141 0.000 1.070 51 E CA 0.368 56.718 56.400 -0.083 0.000 1.705 51 E CB -0.115 29.545 29.700 -0.067 0.000 1.998 51 E HN 0.520 nan 8.360 nan 0.000 0.976 52 S N -0.327 115.200 115.700 -0.288 0.000 2.767 52 S HA 0.413 4.884 4.470 0.001 0.000 0.253 52 S C 0.291 174.545 174.600 -0.576 0.000 1.082 52 S CA -0.224 57.623 58.200 -0.588 0.000 1.148 52 S CB -0.941 61.647 63.200 -1.020 0.000 0.808 52 S HN 0.298 nan 8.310 nan 0.000 0.466 53 F N 1.495 121.269 119.950 -0.294 0.000 2.728 53 F HA 0.292 4.819 4.527 0.001 0.000 0.314 53 F C 2.020 177.610 175.800 -0.349 0.000 1.094 53 F CA -0.693 57.069 58.000 -0.397 0.000 1.217 53 F CB 0.269 38.757 39.000 -0.852 0.000 1.056 53 F HN 0.259 nan 8.300 nan 0.000 0.577 54 K N 0.051 120.355 120.400 -0.161 0.000 2.089 54 K HA -0.250 4.071 4.320 0.001 0.000 0.210 54 K C 1.525 178.078 176.600 -0.078 0.000 1.048 54 K CA 2.171 58.346 56.287 -0.187 0.000 0.926 54 K CB -0.961 31.321 32.500 -0.365 0.000 0.714 54 K HN 0.109 nan 8.250 nan 0.000 0.448 55 F N 1.770 121.744 119.950 0.040 0.000 2.084 55 F HA 0.005 4.533 4.527 0.001 0.000 0.296 55 F C 2.912 178.809 175.800 0.161 0.000 1.111 55 F CA 1.046 59.071 58.000 0.042 0.000 1.224 55 F CB -0.997 37.999 39.000 -0.006 0.000 0.991 55 F HN 0.166 nan 8.300 nan 0.000 0.471 56 A N -1.255 121.817 122.820 0.421 0.000 2.024 56 A HA -0.204 4.116 4.320 0.001 0.000 0.220 56 A C 1.589 179.492 177.584 0.533 0.000 1.164 56 A CA 1.192 53.495 52.037 0.443 0.000 0.643 56 A CB -1.253 18.067 19.000 0.534 0.000 0.806 56 A HN 0.519 nan 8.150 nan 0.000 0.451 57 W N 0.149 121.569 121.300 0.199 0.000 3.292 57 W HA 0.196 4.857 4.660 0.001 0.000 0.263 57 W C 1.689 178.264 176.519 0.094 0.000 1.318 57 W CA -0.223 57.195 57.345 0.121 0.000 1.663 57 W CB -0.379 29.137 29.460 0.094 0.000 1.114 57 W HN 0.556 nan 8.180 nan 0.000 0.706 58 I N -2.568 118.188 120.570 0.310 0.000 3.728 58 I HA -0.055 4.116 4.170 0.001 0.000 0.307 58 I C 1.005 177.223 176.117 0.168 0.000 1.276 58 I CA 0.596 62.023 61.300 0.211 0.000 1.285 58 I CB 0.098 38.221 38.000 0.205 0.000 1.038 58 I HN -0.249 nan 8.210 nan 0.000 0.445 59 L N 0.717 122.046 121.223 0.177 0.000 2.356 59 L HA 0.309 4.649 4.340 0.001 0.000 0.193 59 L C 0.326 177.244 176.870 0.081 0.000 1.087 59 L CA 0.947 55.861 54.840 0.122 0.000 0.817 59 L CB -1.368 40.762 42.059 0.118 0.000 1.035 59 L HN 0.141 nan 8.230 nan 0.000 0.482 60 D N 1.860 122.317 120.400 0.095 0.000 2.371 60 D HA 0.158 4.799 4.640 0.001 0.000 0.256 60 D C 1.012 177.209 176.300 -0.171 0.000 1.193 60 D CA 0.305 54.292 54.000 -0.022 0.000 0.881 60 D CB 0.927 41.738 40.800 0.018 0.000 1.143 60 D HN 0.407 nan 8.370 nan 0.000 0.473 61 K N 0.990 121.288 120.400 -0.169 0.000 2.562 61 K HA 0.174 4.495 4.320 0.001 0.000 0.218 61 K C 0.745 177.224 176.600 -0.201 0.000 1.374 61 K CA -0.475 55.691 56.287 -0.202 0.000 0.996 61 K CB 0.424 32.869 32.500 -0.092 0.000 1.127 61 K HN 0.204 nan 8.250 nan 0.000 0.603 62 M N 2.220 121.715 119.600 -0.174 0.000 2.248 62 M HA 0.048 4.529 4.480 0.001 0.000 0.337 62 M C 1.694 177.877 176.300 -0.195 0.000 1.121 62 M CA 0.594 55.801 55.300 -0.156 0.000 1.155 62 M CB 1.275 33.790 32.600 -0.141 0.000 1.514 62 M HN 0.349 nan 8.290 nan 0.000 0.452 63 K N 2.630 122.938 120.400 -0.153 0.000 2.020 63 K HA -0.229 4.091 4.320 0.001 0.000 0.212 63 K C 1.600 178.114 176.600 -0.143 0.000 1.050 63 K CA 2.437 58.636 56.287 -0.147 0.000 0.929 63 K CB -1.079 31.362 32.500 -0.098 0.000 0.714 63 K HN 0.902 nan 8.250 nan 0.000 0.443 64 E N 0.010 120.138 120.200 -0.120 0.000 2.150 64 E HA -0.176 4.174 4.350 0.001 0.000 0.193 64 E C 2.106 178.634 176.600 -0.121 0.000 0.985 64 E CA 0.983 57.322 56.400 -0.102 0.000 0.814 64 E CB 0.006 29.657 29.700 -0.082 0.000 0.752 64 E HN 0.746 nan 8.360 nan 0.000 0.466 65 E N 0.103 120.207 120.200 -0.160 0.000 2.077 65 E HA -0.182 4.169 4.350 0.001 0.000 0.193 65 E C 2.279 178.772 176.600 -0.178 0.000 0.989 65 E CA 0.810 57.116 56.400 -0.158 0.000 0.800 65 E CB 0.038 29.633 29.700 -0.175 0.000 0.746 65 E HN 0.180 nan 8.360 nan 0.000 0.452 66 R N 0.855 121.167 120.500 -0.314 0.000 2.073 66 R HA -0.068 4.273 4.340 0.001 0.000 0.229 66 R C 2.005 178.251 176.300 -0.090 0.000 1.120 66 R CA 0.858 56.687 56.100 -0.451 0.000 0.967 66 R CB -0.304 29.428 30.300 -0.946 0.000 0.862 66 R HN 0.307 nan 8.270 nan 0.000 0.436 67 E N 0.163 120.304 120.200 -0.099 0.000 2.338 67 E HA -0.101 4.249 4.350 0.001 0.000 0.197 67 E C 2.005 178.592 176.600 -0.022 0.000 1.007 67 E CA 0.497 56.880 56.400 -0.028 0.000 0.849 67 E CB 0.101 29.779 29.700 -0.037 0.000 0.774 67 E HN 0.193 nan 8.360 nan 0.000 0.506 68 R N 0.008 120.483 120.500 -0.042 0.000 2.105 68 R HA 0.071 4.411 4.340 0.001 0.000 0.214 68 R C 0.951 177.241 176.300 -0.016 0.000 1.091 68 R CA 0.597 56.685 56.100 -0.020 0.000 1.007 68 R CB 0.465 30.760 30.300 -0.008 0.000 0.912 68 R HN -0.036 nan 8.270 nan 0.000 0.450 69 G N 1.597 110.344 108.800 -0.089 0.000 2.468 69 G HA2 0.522 4.483 3.960 0.001 0.000 0.315 69 G HA3 0.522 4.483 3.960 0.001 0.000 0.315 69 G C -0.662 174.250 174.900 0.020 0.000 1.203 69 G CA -0.281 44.741 45.100 -0.129 0.000 0.962 69 G HN -0.075 nan 8.290 nan 0.000 0.476 70 I N 1.156 121.753 120.570 0.045 0.000 2.730 70 I HA 0.367 4.537 4.170 0.001 0.000 0.298 70 I C 0.350 176.494 176.117 0.046 0.000 1.089 70 I CA -0.674 60.684 61.300 0.097 0.000 1.041 70 I CB 2.246 40.306 38.000 0.099 0.000 1.235 70 I HN 0.224 nan 8.210 nan 0.000 0.423 71 T N 6.063 120.663 114.554 0.076 0.000 2.814 71 T HA 0.438 4.789 4.350 0.001 0.000 0.297 71 T C 1.522 176.167 174.700 -0.092 0.000 0.956 71 T CA 0.098 62.204 62.100 0.011 0.000 1.123 71 T CB 0.776 69.676 68.868 0.054 0.000 0.902 71 T HN 0.334 nan 8.240 nan 0.000 0.528 72 I N 1.034 121.458 120.570 -0.244 0.000 2.900 72 I HA 0.226 4.396 4.170 0.001 0.000 0.251 72 I C 0.624 176.522 176.117 -0.365 0.000 1.102 72 I CA 0.184 61.135 61.300 -0.583 0.000 1.457 72 I CB 0.321 37.852 38.000 -0.782 0.000 1.285 72 I HN 0.449 nan 8.210 nan 0.000 0.459 73 D N 0.266 120.545 120.400 -0.202 0.000 2.419 73 D HA 0.431 5.071 4.640 0.001 0.000 0.234 73 D C -0.426 175.853 176.300 -0.035 0.000 1.014 73 D CA -0.589 53.360 54.000 -0.086 0.000 0.919 73 D CB 1.748 42.518 40.800 -0.049 0.000 1.366 73 D HN -0.116 nan 8.370 nan 0.000 0.490 74 L N 0.976 122.193 121.223 -0.010 0.000 2.554 74 L HA 0.082 4.423 4.340 0.001 0.000 0.293 74 L C 0.629 177.464 176.870 -0.058 0.000 1.252 74 L CA 0.545 55.331 54.840 -0.090 0.000 0.862 74 L CB -0.102 41.878 42.059 -0.133 0.000 1.113 74 L HN 0.233 nan 8.230 nan 0.000 0.510 75 T N 2.320 116.771 114.554 -0.171 0.000 2.841 75 T HA 0.603 4.954 4.350 0.001 0.000 0.283 75 T C -0.675 173.900 174.700 -0.209 0.000 1.000 75 T CA -0.353 61.719 62.100 -0.047 0.000 0.977 75 T CB 1.010 69.884 68.868 0.010 0.000 0.979 75 T HN 0.123 nan 8.240 nan 0.000 0.446 76 F N 2.912 122.916 119.950 0.090 0.000 2.444 76 F HA 0.672 5.200 4.527 0.001 0.000 0.342 76 F C 0.342 176.206 175.800 0.106 0.000 1.121 76 F CA -0.919 57.146 58.000 0.108 0.000 0.997 76 F CB 1.428 40.497 39.000 0.115 0.000 1.130 76 F HN 0.154 nan 8.300 nan 0.000 0.454 77 M N 2.504 122.252 119.600 0.248 0.000 2.531 77 M HA 0.576 5.057 4.480 0.001 0.000 0.286 77 M C -0.515 175.858 176.300 0.123 0.000 1.232 77 M CA -1.026 54.373 55.300 0.164 0.000 0.877 77 M CB 2.122 34.790 32.600 0.113 0.000 1.726 77 M HN 0.533 nan 8.290 nan 0.000 0.463 78 K N 2.017 122.373 120.400 -0.073 0.000 2.164 78 K HA 0.928 5.248 4.320 0.001 0.000 0.258 78 K C -1.185 175.306 176.600 -0.181 0.000 0.951 78 K CA -0.448 55.660 56.287 -0.298 0.000 0.844 78 K CB 1.602 33.605 32.500 -0.829 0.000 1.099 78 K HN 0.746 nan 8.250 nan 0.000 0.435 79 F N -1.451 118.285 119.950 -0.358 0.000 2.817 79 F HA 0.662 5.189 4.527 0.001 0.000 0.317 79 F C -0.772 175.008 175.800 -0.033 0.000 1.168 79 F CA -1.072 56.578 58.000 -0.583 0.000 0.911 79 F CB 1.296 39.854 39.000 -0.737 0.000 1.337 79 F HN 0.697 nan 8.300 nan 0.000 0.464 80 E N 0.100 120.364 120.200 0.107 0.000 2.383 80 E HA 0.606 4.957 4.350 0.001 0.000 0.275 80 E C -1.328 175.443 176.600 0.285 0.000 0.918 80 E CA -0.965 55.465 56.400 0.049 0.000 0.764 80 E CB 2.569 32.314 29.700 0.076 0.000 1.252 80 E HN 0.849 nan 8.360 nan 0.000 0.449 81 T N -1.855 112.835 114.554 0.226 0.000 2.893 81 T HA 0.524 4.874 4.350 0.001 0.000 0.281 81 T C 1.452 176.212 174.700 0.100 0.000 1.027 81 T CA 0.105 62.348 62.100 0.238 0.000 0.953 81 T CB 0.670 69.718 68.868 0.300 0.000 1.434 81 T HN 0.581 nan 8.240 nan 0.000 0.597 82 K N 0.299 120.729 120.400 0.049 0.000 2.026 82 K HA -0.005 4.315 4.320 0.001 0.000 0.208 82 K C 2.296 178.829 176.600 -0.112 0.000 1.048 82 K CA 1.665 57.940 56.287 -0.020 0.000 0.929 82 K CB -1.208 31.277 32.500 -0.025 0.000 0.713 82 K HN 0.659 nan 8.250 nan 0.000 0.439 83 K N -1.763 118.492 120.400 -0.242 0.000 2.098 83 K HA 0.097 4.417 4.320 0.001 0.000 0.203 83 K C -0.097 176.173 176.600 -0.551 0.000 1.051 83 K CA 0.576 56.535 56.287 -0.547 0.000 0.957 83 K CB 0.136 32.002 32.500 -1.057 0.000 0.738 83 K HN 0.453 nan 8.250 nan 0.000 0.447 84 Y N -0.794 119.420 120.300 -0.143 0.000 2.570 84 Y HA 0.320 4.870 4.550 0.001 0.000 0.345 84 Y C -0.285 175.367 175.900 -0.412 0.000 1.014 84 Y CA -1.837 56.029 58.100 -0.389 0.000 1.063 84 Y CB 1.442 39.398 38.460 -0.840 0.000 1.272 84 Y HN -0.329 nan 8.280 nan 0.000 0.477 85 V N 2.934 122.705 119.914 -0.237 0.000 2.472 85 V HA 0.650 4.771 4.120 0.001 0.000 0.290 85 V C -1.528 174.277 176.094 -0.481 0.000 1.037 85 V CA -0.716 61.447 62.300 -0.228 0.000 0.908 85 V CB 0.787 32.611 31.823 0.003 0.000 0.985 85 V HN 0.609 nan 8.190 nan 0.000 0.454 86 F N 2.850 122.572 119.950 -0.381 0.000 2.520 86 F HA 0.583 5.111 4.527 0.001 0.000 0.322 86 F C 0.459 176.149 175.800 -0.182 0.000 1.103 86 F CA -0.604 57.120 58.000 -0.460 0.000 0.926 86 F CB 2.667 41.156 39.000 -0.852 0.000 1.154 86 F HN 0.443 nan 8.300 nan 0.000 0.453 87 T N 4.710 119.391 114.554 0.212 0.000 2.743 87 T HA 0.451 4.802 4.350 0.001 0.000 0.292 87 T C -0.627 174.242 174.700 0.281 0.000 0.972 87 T CA -0.274 62.054 62.100 0.380 0.000 0.967 87 T CB 0.845 70.045 68.868 0.553 0.000 0.926 87 T HN 0.411 nan 8.240 nan 0.000 0.459 88 I N 4.535 125.268 120.570 0.271 0.000 2.377 88 I HA 0.535 4.706 4.170 0.001 0.000 0.293 88 I C -1.012 175.125 176.117 0.033 0.000 0.987 88 I CA -1.007 60.395 61.300 0.171 0.000 1.185 88 I CB 0.603 38.743 38.000 0.234 0.000 1.341 88 I HN 0.600 nan 8.210 nan 0.000 0.455 89 I N 6.631 127.153 120.570 -0.081 0.000 2.355 89 I HA 0.291 4.462 4.170 0.001 0.000 0.288 89 I C -0.953 175.043 176.117 -0.202 0.000 0.999 89 I CA -0.625 60.484 61.300 -0.318 0.000 1.163 89 I CB 1.453 39.233 38.000 -0.367 0.000 1.316 89 I HN 0.494 nan 8.210 nan 0.000 0.454 90 D N 6.036 126.317 120.400 -0.198 0.000 2.359 90 D HA 0.529 5.170 4.640 0.001 0.000 0.230 90 D C -0.274 175.975 176.300 -0.085 0.000 1.118 90 D CA -0.044 53.904 54.000 -0.087 0.000 0.844 90 D CB 1.311 42.089 40.800 -0.036 0.000 1.059 90 D HN 0.625 nan 8.370 nan 0.000 0.493 91 A N 4.656 127.449 122.820 -0.045 0.000 2.282 91 A HA 0.706 5.027 4.320 0.001 0.000 0.319 91 A C -2.405 175.199 177.584 0.033 0.000 1.121 91 A CA -1.364 50.654 52.037 -0.031 0.000 0.836 91 A CB 0.756 19.720 19.000 -0.060 0.000 1.146 91 A HN 0.554 nan 8.150 nan 0.000 0.494 92 P HA 0.244 nan 4.420 nan 0.000 0.282 92 P C 0.446 177.870 177.300 0.205 0.000 1.249 92 P CA 0.109 63.282 63.100 0.121 0.000 0.806 92 P CB 1.463 33.245 31.700 0.138 0.000 0.984 93 G N 0.740 109.659 108.800 0.198 0.000 2.719 93 G HA2 -0.041 3.920 3.960 0.001 0.000 0.211 93 G HA3 -0.041 3.920 3.960 0.001 0.000 0.211 93 G C 0.425 175.349 174.900 0.040 0.000 1.140 93 G CA 0.245 45.430 45.100 0.143 0.000 0.790 93 G HN 0.640 nan 8.290 nan 0.000 0.529 94 H N 0.941 120.043 119.070 0.054 0.000 3.001 94 H HA 0.180 4.737 4.556 0.001 0.000 0.334 94 H C 2.164 177.484 175.328 -0.013 0.000 1.034 94 H CA 0.084 56.141 56.048 0.015 0.000 1.420 94 H CB 0.854 30.709 29.762 0.157 0.000 1.405 94 H HN 0.225 nan 8.280 nan 0.000 0.593 95 R N 2.369 122.725 120.500 -0.239 0.000 2.152 95 R HA -0.116 4.225 4.340 0.001 0.000 0.232 95 R C 0.864 177.169 176.300 0.007 0.000 1.117 95 R CA 1.689 57.727 56.100 -0.104 0.000 0.981 95 R CB -0.074 30.097 30.300 -0.214 0.000 0.870 95 R HN 0.564 nan 8.270 nan 0.000 0.451 96 D N 0.155 120.646 120.400 0.151 0.000 2.350 96 D HA -0.087 4.553 4.640 0.001 0.000 0.216 96 D C 0.189 176.080 176.300 -0.682 0.000 0.968 96 D CA 0.984 54.761 54.000 -0.372 0.000 0.894 96 D CB 0.051 40.410 40.800 -0.736 0.000 0.909 96 D HN 0.360 nan 8.370 nan 0.000 0.520 97 F N -0.685 119.343 119.950 0.130 0.000 2.805 97 F HA 0.113 4.641 4.527 0.001 0.000 0.317 97 F C 1.691 177.525 175.800 0.056 0.000 1.146 97 F CA -0.424 57.618 58.000 0.070 0.000 1.265 97 F CB 0.370 39.397 39.000 0.044 0.000 0.992 97 F HN -0.217 nan 8.300 nan 0.000 0.511 98 V N -0.166 119.831 119.914 0.138 0.000 2.720 98 V HA -0.262 3.858 4.120 0.001 0.000 0.256 98 V C 2.386 178.479 176.094 -0.002 0.000 1.082 98 V CA 2.243 64.584 62.300 0.069 0.000 1.101 98 V CB -0.595 31.262 31.823 0.056 0.000 0.693 98 V HN 0.527 nan 8.190 nan 0.000 0.479 99 K N 1.046 121.473 120.400 0.045 0.000 2.074 99 K HA -0.245 4.076 4.320 0.001 0.000 0.209 99 K C 1.873 178.532 176.600 0.098 0.000 1.048 99 K CA 2.379 58.717 56.287 0.085 0.000 0.926 99 K CB -0.791 31.868 32.500 0.266 0.000 0.713 99 K HN 0.490 nan 8.250 nan 0.000 0.444 100 N N 0.493 119.265 118.700 0.120 0.000 2.270 100 N HA -0.106 4.635 4.740 0.001 0.000 0.181 100 N C 1.700 177.226 175.510 0.027 0.000 1.016 100 N CA 1.285 54.388 53.050 0.088 0.000 0.870 100 N CB -0.245 38.298 38.487 0.093 0.000 0.979 100 N HN 0.311 nan 8.380 nan 0.000 0.431 101 M N 0.875 120.462 119.600 -0.022 0.000 2.159 101 M HA -0.054 4.427 4.480 0.001 0.000 0.263 101 M C 1.718 177.953 176.300 -0.108 0.000 1.063 101 M CA 1.124 56.344 55.300 -0.134 0.000 1.110 101 M CB -0.361 32.028 32.600 -0.352 0.000 1.374 101 M HN 0.035 nan 8.290 nan 0.000 0.411 102 I N 0.258 120.784 120.570 -0.074 0.000 2.226 102 I HA -0.305 3.865 4.170 0.001 0.000 0.245 102 I C 2.477 178.612 176.117 0.030 0.000 1.100 102 I CA 1.931 63.209 61.300 -0.036 0.000 1.374 102 I CB -0.787 37.175 38.000 -0.064 0.000 1.057 102 I HN 0.439 nan 8.210 nan 0.000 0.413 103 T N -1.191 113.400 114.554 0.062 0.000 2.821 103 T HA -0.086 4.265 4.350 0.001 0.000 0.267 103 T C 2.012 176.773 174.700 0.102 0.000 1.046 103 T CA 1.210 63.369 62.100 0.098 0.000 1.139 103 T CB -1.034 67.906 68.868 0.119 0.000 0.871 103 T HN 0.411 nan 8.240 nan 0.000 0.454 104 G N 1.304 110.144 108.800 0.066 0.000 2.440 104 G HA2 0.014 3.975 3.960 0.001 0.000 0.218 104 G HA3 0.014 3.975 3.960 0.001 0.000 0.218 104 G C 1.973 176.897 174.900 0.039 0.000 1.154 104 G CA 0.959 46.084 45.100 0.043 0.000 0.767 104 G HN 0.783 nan 8.290 nan 0.000 0.552 105 A N 1.154 123.983 122.820 0.015 0.000 1.933 105 A HA -0.040 4.280 4.320 0.001 0.000 0.218 105 A C 2.726 180.345 177.584 0.059 0.000 1.175 105 A CA 2.577 54.628 52.037 0.024 0.000 0.628 105 A CB -0.727 18.275 19.000 0.003 0.000 0.814 105 A HN 0.812 nan 8.150 nan 0.000 0.444 106 S N -0.850 114.896 115.700 0.077 0.000 2.447 106 S HA -0.162 4.308 4.470 0.001 0.000 0.233 106 S C 1.801 176.463 174.600 0.104 0.000 1.006 106 S CA 1.283 59.542 58.200 0.099 0.000 0.957 106 S CB -0.384 62.889 63.200 0.121 0.000 0.773 106 S HN 0.671 nan 8.310 nan 0.000 0.507 107 Q N 0.597 120.466 119.800 0.115 0.000 2.389 107 Q HA 0.347 4.687 4.340 0.001 0.000 0.204 107 Q C 0.811 176.879 176.000 0.113 0.000 0.944 107 Q CA 0.517 56.399 55.803 0.132 0.000 0.908 107 Q CB 0.038 28.894 28.738 0.197 0.000 1.002 107 Q HN 0.744 nan 8.270 nan 0.000 0.493 108 A N 0.876 123.749 122.820 0.089 0.000 2.354 108 A HA 0.091 4.412 4.320 0.001 0.000 0.269 108 A C 0.101 177.717 177.584 0.053 0.000 1.109 108 A CA -0.401 51.678 52.037 0.070 0.000 0.800 108 A CB 0.480 19.509 19.000 0.049 0.000 1.045 108 A HN 0.064 nan 8.150 nan 0.000 0.489 109 D N 0.323 120.746 120.400 0.039 0.000 2.301 109 D HA 0.329 4.970 4.640 0.001 0.000 0.206 109 D C 0.570 176.881 176.300 0.019 0.000 0.979 109 D CA 1.650 55.660 54.000 0.018 0.000 0.874 109 D CB 0.472 41.261 40.800 -0.019 0.000 0.968 109 D HN 0.719 nan 8.370 nan 0.000 0.510 110 A N -0.122 122.712 122.820 0.024 0.000 2.612 110 A HA 0.714 5.034 4.320 0.001 0.000 0.293 110 A C -1.616 175.968 177.584 0.000 0.000 1.075 110 A CA -0.397 51.648 52.037 0.013 0.000 0.680 110 A CB 1.733 20.741 19.000 0.013 0.000 1.279 110 A HN 0.021 nan 8.150 nan 0.000 0.411 111 A N 0.952 123.760 122.820 -0.019 0.000 2.355 111 A HA 0.738 5.059 4.320 0.001 0.000 0.317 111 A C -0.777 176.777 177.584 -0.050 0.000 1.094 111 A CA -0.386 51.635 52.037 -0.026 0.000 0.764 111 A CB 0.604 19.596 19.000 -0.014 0.000 1.230 111 A HN 0.760 nan 8.150 nan 0.000 0.448 112 I N 3.301 123.845 120.570 -0.043 0.000 2.291 112 I HA 0.157 4.327 4.170 0.001 0.000 0.292 112 I C -0.215 175.890 176.117 -0.019 0.000 1.064 112 I CA -0.165 61.106 61.300 -0.047 0.000 1.269 112 I CB 0.887 38.860 38.000 -0.045 0.000 1.418 112 I HN 0.539 nan 8.210 nan 0.000 0.485 113 L N 8.153 129.356 121.223 -0.033 0.000 2.315 113 L HA 0.323 4.663 4.340 0.001 0.000 0.283 113 L C -0.516 176.375 176.870 0.035 0.000 1.089 113 L CA -0.334 54.513 54.840 0.011 0.000 0.833 113 L CB 1.001 43.052 42.059 -0.013 0.000 1.170 113 L HN 0.303 nan 8.230 nan 0.000 0.442 114 V N 6.379 126.342 119.914 0.080 0.000 2.350 114 V HA 0.274 4.395 4.120 0.001 0.000 0.276 114 V C 0.044 176.252 176.094 0.191 0.000 1.028 114 V CA -0.497 61.869 62.300 0.109 0.000 0.860 114 V CB 1.520 33.410 31.823 0.113 0.000 0.990 114 V HN 0.562 nan 8.190 nan 0.000 0.453 115 V N 3.163 123.196 119.914 0.198 0.000 2.588 115 V HA 0.703 4.824 4.120 0.001 0.000 0.304 115 V C -0.113 176.069 176.094 0.146 0.000 1.042 115 V CA -0.233 62.254 62.300 0.311 0.000 0.877 115 V CB 2.100 34.111 31.823 0.314 0.000 0.996 115 V HN 0.756 nan 8.190 nan 0.000 0.425 116 S N 4.342 119.977 115.700 -0.108 0.000 2.523 116 S HA 0.641 5.111 4.470 0.001 0.000 0.275 116 S C 1.188 175.715 174.600 -0.122 0.000 1.281 116 S CA 0.099 58.123 58.200 -0.293 0.000 1.050 116 S CB 1.289 64.047 63.200 -0.738 0.000 0.937 116 S HN 1.657 nan 8.310 nan 0.000 0.492 117 A N 5.691 128.457 122.820 -0.090 0.000 2.218 117 A HA 0.198 4.519 4.320 0.001 0.000 0.209 117 A C 0.923 178.468 177.584 -0.065 0.000 1.168 117 A CA 0.007 51.988 52.037 -0.094 0.000 0.804 117 A CB -0.073 18.877 19.000 -0.083 0.000 0.834 117 A HN 0.822 nan 8.150 nan 0.000 0.482 118 R N 0.931 121.385 120.500 -0.076 0.000 2.538 118 R HA 0.246 4.586 4.340 0.001 0.000 0.282 118 R C 0.557 176.849 176.300 -0.014 0.000 1.009 118 R CA 0.480 56.545 56.100 -0.058 0.000 1.063 118 R CB -0.119 30.134 30.300 -0.079 0.000 0.945 118 R HN 0.358 nan 8.270 nan 0.000 0.414 119 K N 1.962 122.355 120.400 -0.013 0.000 2.511 119 K HA 0.036 4.356 4.320 0.001 0.000 0.277 119 K C 1.365 177.972 176.600 0.012 0.000 1.025 119 K CA 0.779 57.069 56.287 0.006 0.000 1.112 119 K CB -0.713 31.777 32.500 -0.017 0.000 0.859 119 K HN 0.842 nan 8.250 nan 0.000 0.485 120 G N 1.200 110.021 108.800 0.036 0.000 2.812 120 G HA2 -0.357 3.603 3.960 0.001 0.000 0.219 120 G HA3 -0.357 3.603 3.960 0.001 0.000 0.219 120 G C 1.377 176.281 174.900 0.006 0.000 1.275 120 G CA 0.856 45.965 45.100 0.015 0.000 0.769 120 G HN 0.781 nan 8.290 nan 0.000 0.527 121 E N -0.191 120.011 120.200 0.002 0.000 2.005 121 E HA -0.059 4.291 4.350 0.001 0.000 0.198 121 E C 2.122 178.721 176.600 -0.002 0.000 1.010 121 E CA 1.473 57.864 56.400 -0.015 0.000 0.825 121 E CB -0.268 29.356 29.700 -0.127 0.000 0.769 121 E HN 0.573 nan 8.360 nan 0.000 0.456 122 F N 2.279 122.143 119.950 -0.144 0.000 2.141 122 F HA -0.277 4.250 4.527 0.001 0.000 0.300 122 F C 1.902 177.674 175.800 -0.046 0.000 1.079 122 F CA 1.978 59.939 58.000 -0.066 0.000 1.264 122 F CB -0.038 38.933 39.000 -0.048 0.000 1.011 122 F HN -0.037 nan 8.300 nan 0.000 0.487 123 E N 0.516 120.642 120.200 -0.125 0.000 2.107 123 E HA -0.056 4.295 4.350 0.001 0.000 0.191 123 E C 2.391 178.809 176.600 -0.303 0.000 0.982 123 E CA 1.113 57.367 56.400 -0.243 0.000 0.809 123 E CB -0.672 29.021 29.700 -0.012 0.000 0.756 123 E HN 0.495 nan 8.360 nan 0.000 0.459 124 A N 0.831 123.494 122.820 -0.262 0.000 1.851 124 A HA -0.156 4.165 4.320 0.001 0.000 0.216 124 A C 2.502 179.747 177.584 -0.566 0.000 1.195 124 A CA 2.020 53.849 52.037 -0.346 0.000 0.622 124 A CB -1.500 17.306 19.000 -0.322 0.000 0.831 124 A HN 0.372 nan 8.150 nan 0.000 0.444 125 G N -1.782 106.541 108.800 -0.794 0.000 2.450 125 G HA2 -0.164 3.797 3.960 0.001 0.000 0.220 125 G HA3 -0.164 3.797 3.960 0.001 0.000 0.220 125 G C 1.287 175.911 174.900 -0.460 0.000 1.130 125 G CA 1.256 45.910 45.100 -0.745 0.000 0.760 125 G HN 0.358 nan 8.290 nan 0.000 0.557 126 M N 1.422 120.684 119.600 -0.563 0.000 2.428 126 M HA 0.188 4.669 4.480 0.001 0.000 0.239 126 M C 1.588 177.630 176.300 -0.431 0.000 1.121 126 M CA -0.181 54.783 55.300 -0.559 0.000 1.019 126 M CB -0.212 31.920 32.600 -0.780 0.000 1.485 126 M HN 0.301 nan 8.290 nan 0.000 0.484 127 S N -0.518 114.970 115.700 -0.354 0.000 2.606 127 S HA 0.073 4.544 4.470 0.001 0.000 0.257 127 S C 1.314 175.770 174.600 -0.241 0.000 1.327 127 S CA 0.139 58.186 58.200 -0.256 0.000 0.984 127 S CB 0.663 63.739 63.200 -0.207 0.000 0.941 127 S HN 0.325 nan 8.310 nan 0.000 0.576 128 T N 1.027 115.465 114.554 -0.194 0.000 2.881 128 T HA -0.029 4.322 4.350 0.001 0.000 0.270 128 T C 0.869 175.432 174.700 -0.228 0.000 1.068 128 T CA 1.623 63.609 62.100 -0.190 0.000 1.131 128 T CB -0.366 68.412 68.868 -0.150 0.000 0.871 128 T HN 0.760 nan 8.240 nan 0.000 0.479 129 E N 0.090 120.158 120.200 -0.220 0.000 2.693 129 E HA 0.287 4.637 4.350 0.001 0.000 0.214 129 E C 0.747 177.249 176.600 -0.163 0.000 0.990 129 E CA -0.464 55.799 56.400 -0.229 0.000 1.047 129 E CB 0.937 30.491 29.700 -0.244 0.000 1.039 129 E HN 0.312 nan 8.360 nan 0.000 0.475 130 G N 0.688 109.397 108.800 -0.152 0.000 2.477 130 G HA2 0.132 4.092 3.960 0.001 0.000 0.304 130 G HA3 0.132 4.092 3.960 0.001 0.000 0.304 130 G C 0.339 175.202 174.900 -0.061 0.000 1.175 130 G CA -0.261 44.804 45.100 -0.057 0.000 0.907 130 G HN -0.083 nan 8.290 nan 0.000 0.509 131 Q N -0.527 119.332 119.800 0.099 0.000 2.360 131 Q HA 0.107 4.447 4.340 0.001 0.000 0.202 131 Q C 2.483 178.271 176.000 -0.353 0.000 0.915 131 Q CA 0.520 56.138 55.803 -0.309 0.000 0.943 131 Q CB 0.276 28.587 28.738 -0.712 0.000 1.064 131 Q HN 0.580 nan 8.270 nan 0.000 0.511 132 T N -0.089 114.353 114.554 -0.186 0.000 2.821 132 T HA -0.146 4.205 4.350 0.001 0.000 0.267 132 T C 1.675 176.325 174.700 -0.083 0.000 1.046 132 T CA 1.367 63.389 62.100 -0.130 0.000 1.139 132 T CB 0.019 68.811 68.868 -0.127 0.000 0.871 132 T HN 0.321 nan 8.240 nan 0.000 0.454 133 R N 1.157 121.549 120.500 -0.181 0.000 2.055 133 R HA -0.037 4.304 4.340 0.001 0.000 0.228 133 R C 2.383 178.707 176.300 0.039 0.000 1.143 133 R CA 1.617 57.592 56.100 -0.208 0.000 0.945 133 R CB -0.293 29.758 30.300 -0.416 0.000 0.841 133 R HN 0.406 nan 8.270 nan 0.000 0.429 134 E N -0.171 120.028 120.200 -0.002 0.000 2.049 134 E HA -0.269 4.082 4.350 0.001 0.000 0.198 134 E C 1.914 178.646 176.600 0.220 0.000 1.007 134 E CA 2.050 58.508 56.400 0.097 0.000 0.809 134 E CB -0.185 29.552 29.700 0.062 0.000 0.749 134 E HN 0.596 nan 8.360 nan 0.000 0.450 135 H N -0.221 118.875 119.070 0.043 0.000 2.387 135 H HA -0.127 4.429 4.556 0.001 0.000 0.299 135 H C 2.393 177.779 175.328 0.097 0.000 1.099 135 H CA 0.935 57.014 56.048 0.052 0.000 1.315 135 H CB 0.042 29.821 29.762 0.028 0.000 1.380 135 H HN 0.202 nan 8.280 nan 0.000 0.513 136 L N 0.469 121.858 121.223 0.277 0.000 2.017 136 L HA -0.208 4.133 4.340 0.001 0.000 0.208 136 L C 2.636 179.667 176.870 0.269 0.000 1.073 136 L CA 0.732 55.742 54.840 0.283 0.000 0.745 136 L CB -0.365 41.931 42.059 0.394 0.000 0.894 136 L HN 0.307 nan 8.230 nan 0.000 0.432 137 L N -0.220 121.173 121.223 0.284 0.000 1.971 137 L HA -0.313 4.028 4.340 0.001 0.000 0.215 137 L C 2.593 179.542 176.870 0.133 0.000 1.072 137 L CA 1.816 56.775 54.840 0.198 0.000 0.758 137 L CB -0.268 41.924 42.059 0.222 0.000 0.889 137 L HN 0.265 nan 8.230 nan 0.000 0.433 138 L N -0.659 120.642 121.223 0.129 0.000 2.012 138 L HA -0.230 4.111 4.340 0.001 0.000 0.210 138 L C 2.841 179.753 176.870 0.071 0.000 1.073 138 L CA 1.265 56.151 54.840 0.077 0.000 0.748 138 L CB -0.831 41.255 42.059 0.044 0.000 0.891 138 L HN 0.348 nan 8.230 nan 0.000 0.431 139 A N 0.385 123.261 122.820 0.093 0.000 1.917 139 A HA -0.299 4.021 4.320 0.001 0.000 0.219 139 A C 2.351 180.008 177.584 0.122 0.000 1.182 139 A CA 2.234 54.330 52.037 0.098 0.000 0.633 139 A CB -0.579 18.488 19.000 0.112 0.000 0.819 139 A HN 0.366 nan 8.150 nan 0.000 0.448 140 R N -0.221 120.366 120.500 0.144 0.000 2.073 140 R HA -0.122 4.218 4.340 0.001 0.000 0.234 140 R C 2.386 178.694 176.300 0.013 0.000 1.134 140 R CA 2.646 58.793 56.100 0.078 0.000 0.952 140 R CB -1.131 29.163 30.300 -0.011 0.000 0.850 140 R HN 0.547 nan 8.270 nan 0.000 0.433 141 T N -1.710 112.851 114.554 0.012 0.000 2.951 141 T HA -0.104 4.247 4.350 0.001 0.000 0.268 141 T C 1.591 176.305 174.700 0.025 0.000 1.073 141 T CA 1.269 63.360 62.100 -0.015 0.000 1.134 141 T CB -0.106 68.747 68.868 -0.026 0.000 0.884 141 T HN 0.227 nan 8.240 nan 0.000 0.479 142 M N 0.802 120.434 119.600 0.053 0.000 2.618 142 M HA 0.369 4.850 4.480 0.001 0.000 0.240 142 M C 1.449 177.803 176.300 0.090 0.000 1.123 142 M CA 0.630 55.977 55.300 0.077 0.000 1.060 142 M CB -0.189 32.453 32.600 0.069 0.000 1.535 142 M HN 0.573 nan 8.290 nan 0.000 0.507 143 G N 0.684 109.536 108.800 0.087 0.000 2.140 143 G HA2 -0.196 3.764 3.960 0.001 0.000 0.211 143 G HA3 -0.196 3.764 3.960 0.001 0.000 0.211 143 G C -0.045 174.911 174.900 0.092 0.000 1.013 143 G CA -0.236 44.921 45.100 0.095 0.000 0.705 143 G HN 0.440 nan 8.290 nan 0.000 0.508 144 I N 1.187 121.822 120.570 0.108 0.000 2.312 144 I HA 0.310 4.480 4.170 0.001 0.000 0.291 144 I C 1.285 177.513 176.117 0.186 0.000 1.031 144 I CA -0.267 61.102 61.300 0.116 0.000 1.293 144 I CB 1.000 39.058 38.000 0.097 0.000 1.403 144 I HN 0.415 nan 8.210 nan 0.000 0.484 145 E N 4.704 124.996 120.200 0.154 0.000 2.526 145 E HA 0.152 4.502 4.350 0.001 0.000 0.208 145 E C -0.094 176.591 176.600 0.142 0.000 0.997 145 E CA -0.227 56.307 56.400 0.223 0.000 0.961 145 E CB 0.563 30.352 29.700 0.150 0.000 1.030 145 E HN 0.618 nan 8.360 nan 0.000 0.483 146 Q N 1.850 121.689 119.800 0.064 0.000 2.357 146 Q HA 0.500 4.841 4.340 0.001 0.000 0.266 146 Q C -0.944 175.028 176.000 -0.047 0.000 1.021 146 Q CA -0.374 55.434 55.803 0.008 0.000 0.784 146 Q CB 2.314 31.061 28.738 0.015 0.000 1.243 146 Q HN 0.341 nan 8.270 nan 0.000 0.465 147 I N 1.904 122.399 120.570 -0.125 0.000 2.647 147 I HA 0.579 4.749 4.170 0.001 0.000 0.295 147 I C -1.644 174.358 176.117 -0.192 0.000 1.078 147 I CA -1.167 60.026 61.300 -0.178 0.000 1.048 147 I CB 1.732 39.551 38.000 -0.302 0.000 1.239 147 I HN 0.577 nan 8.210 nan 0.000 0.421 148 I N 7.438 127.908 120.570 -0.167 0.000 2.418 148 I HA 0.309 4.480 4.170 0.001 0.000 0.287 148 I C -0.530 175.466 176.117 -0.201 0.000 1.008 148 I CA -0.887 60.311 61.300 -0.170 0.000 1.104 148 I CB 1.963 39.909 38.000 -0.089 0.000 1.264 148 I HN 0.407 nan 8.210 nan 0.000 0.438 149 V N 6.825 126.541 119.914 -0.329 0.000 2.383 149 V HA 0.722 4.842 4.120 0.001 0.000 0.275 149 V C 0.229 176.257 176.094 -0.111 0.000 1.036 149 V CA -0.161 61.985 62.300 -0.256 0.000 0.889 149 V CB 1.297 32.875 31.823 -0.408 0.000 0.985 149 V HN 0.790 nan 8.190 nan 0.000 0.459 150 A N 6.880 129.680 122.820 -0.033 0.000 2.294 150 A HA 0.655 4.976 4.320 0.001 0.000 0.316 150 A C -0.302 177.311 177.584 0.048 0.000 1.359 150 A CA -0.467 51.577 52.037 0.011 0.000 0.956 150 A CB 0.641 19.643 19.000 0.004 0.000 1.155 150 A HN 1.064 nan 8.150 nan 0.000 0.544 151 V N 4.161 124.119 119.914 0.075 0.000 2.405 151 V HA 0.150 4.271 4.120 0.001 0.000 0.264 151 V C 0.411 176.540 176.094 0.058 0.000 1.048 151 V CA -0.182 62.163 62.300 0.075 0.000 0.966 151 V CB 0.171 32.037 31.823 0.073 0.000 1.015 151 V HN 0.942 nan 8.190 nan 0.000 0.477 152 N N 3.126 121.846 118.700 0.033 0.000 2.531 152 N HA 0.437 5.178 4.740 0.001 0.000 0.290 152 N C 0.057 175.556 175.510 -0.019 0.000 1.257 152 N CA -0.766 52.294 53.050 0.017 0.000 0.863 152 N CB 1.065 39.574 38.487 0.036 0.000 1.320 152 N HN 0.531 nan 8.380 nan 0.000 0.538 153 K N -0.116 120.273 120.400 -0.018 0.000 3.230 153 K HA -0.195 4.126 4.320 0.001 0.000 0.285 153 K C 0.316 176.853 176.600 -0.104 0.000 1.196 153 K CA 0.283 56.540 56.287 -0.049 0.000 0.838 153 K CB -1.256 31.201 32.500 -0.073 0.000 1.262 153 K HN 0.437 nan 8.250 nan 0.000 0.492 154 M N 1.496 121.024 119.600 -0.120 0.000 2.446 154 M HA -0.127 4.354 4.480 0.001 0.000 0.263 154 M C 1.721 177.662 176.300 -0.598 0.000 1.066 154 M CA 1.838 57.001 55.300 -0.228 0.000 1.087 154 M CB -0.189 32.334 32.600 -0.129 0.000 1.406 154 M HN 0.346 nan 8.290 nan 0.000 0.459 155 D N -1.013 119.102 120.400 -0.475 0.000 2.271 155 D HA 0.039 4.680 4.640 0.001 0.000 0.206 155 D C 0.728 176.886 176.300 -0.235 0.000 0.967 155 D CA 0.424 54.111 54.000 -0.522 0.000 0.867 155 D CB -0.497 40.268 40.800 -0.059 0.000 0.960 155 D HN 0.258 nan 8.370 nan 0.000 0.509 156 A N 2.333 125.060 122.820 -0.155 0.000 2.609 156 A HA 0.067 4.388 4.320 0.001 0.000 0.232 156 A C -1.346 176.193 177.584 -0.076 0.000 1.041 156 A CA -0.552 51.427 52.037 -0.097 0.000 0.753 156 A CB 0.092 19.034 19.000 -0.097 0.000 0.966 156 A HN 0.022 nan 8.150 nan 0.000 0.510 157 P HA -0.212 nan 4.420 nan 0.000 0.218 157 P C 0.681 177.969 177.300 -0.021 0.000 1.154 157 P CA 1.851 64.942 63.100 -0.014 0.000 0.872 157 P CB -0.045 31.647 31.700 -0.014 0.000 0.790 158 D N -1.654 118.724 120.400 -0.037 0.000 2.323 158 D HA -0.006 4.635 4.640 0.001 0.000 0.239 158 D C 1.046 177.321 176.300 -0.043 0.000 1.129 158 D CA 0.364 54.343 54.000 -0.035 0.000 0.865 158 D CB -0.092 40.685 40.800 -0.037 0.000 0.913 158 D HN 0.125 nan 8.370 nan 0.000 0.517 159 V N -0.290 119.591 119.914 -0.053 0.000 3.177 159 V HA 0.056 4.176 4.120 0.001 0.000 0.220 159 V C 0.838 176.908 176.094 -0.040 0.000 1.395 159 V CA -0.223 62.042 62.300 -0.058 0.000 1.317 159 V CB -0.629 31.140 31.823 -0.090 0.000 1.148 159 V HN 0.259 nan 8.190 nan 0.000 0.499 160 N N 1.214 119.859 118.700 -0.092 0.000 2.678 160 N HA -0.295 4.446 4.740 0.001 0.000 0.268 160 N C -0.232 175.396 175.510 0.196 0.000 1.010 160 N CA 0.815 53.870 53.050 0.009 0.000 0.784 160 N CB -0.676 37.899 38.487 0.147 0.000 0.905 160 N HN 0.692 nan 8.380 nan 0.000 0.552 161 Y N -3.088 117.288 120.300 0.127 0.000 4.538 161 Y HA -0.309 4.242 4.550 0.001 0.000 0.225 161 Y C 0.634 176.730 175.900 0.326 0.000 1.074 161 Y CA 1.075 59.306 58.100 0.218 0.000 1.942 161 Y CB -1.986 36.573 38.460 0.164 0.000 1.618 161 Y HN 0.463 nan 8.280 nan 0.000 0.642 162 D N 1.530 122.079 120.400 0.249 0.000 2.368 162 D HA -0.000 4.641 4.640 0.001 0.000 0.268 162 D C 1.279 177.561 176.300 -0.031 0.000 1.298 162 D CA 0.522 54.587 54.000 0.108 0.000 0.938 162 D CB 0.688 41.505 40.800 0.029 0.000 1.101 162 D HN 0.526 nan 8.370 nan 0.000 0.509 163 Q N 3.299 122.862 119.800 -0.395 0.000 2.439 163 Q HA -0.239 4.101 4.340 0.001 0.000 0.211 163 Q C 1.240 176.932 176.000 -0.514 0.000 0.978 163 Q CA 1.040 56.151 55.803 -1.153 0.000 0.897 163 Q CB 0.168 27.530 28.738 -2.292 0.000 0.956 163 Q HN 0.332 nan 8.270 nan 0.000 0.483 164 K N 0.314 120.548 120.400 -0.277 0.000 2.062 164 K HA -0.072 4.249 4.320 0.001 0.000 0.205 164 K C 2.147 178.704 176.600 -0.071 0.000 1.051 164 K CA 0.855 57.050 56.287 -0.153 0.000 0.941 164 K CB -0.012 32.412 32.500 -0.126 0.000 0.719 164 K HN 0.021 nan 8.250 nan 0.000 0.440 165 R N -0.395 120.072 120.500 -0.054 0.000 2.070 165 R HA -0.159 4.182 4.340 0.001 0.000 0.232 165 R C 2.291 178.591 176.300 0.001 0.000 1.138 165 R CA 1.972 58.058 56.100 -0.024 0.000 0.936 165 R CB -1.039 29.243 30.300 -0.030 0.000 0.839 165 R HN 0.417 nan 8.270 nan 0.000 0.429 166 Y N 1.970 122.212 120.300 -0.096 0.000 2.132 166 Y HA -0.304 4.247 4.550 0.001 0.000 0.280 166 Y C 2.151 177.988 175.900 -0.106 0.000 1.193 166 Y CA 2.088 60.148 58.100 -0.067 0.000 1.157 166 Y CB -0.084 38.407 38.460 0.052 0.000 0.966 166 Y HN 0.125 nan 8.280 nan 0.000 0.511 167 E N -0.245 120.014 120.200 0.097 0.000 2.072 167 E HA -0.194 4.156 4.350 0.001 0.000 0.191 167 E C 2.025 178.563 176.600 -0.103 0.000 0.985 167 E CA 1.228 57.633 56.400 0.008 0.000 0.801 167 E CB -0.707 29.012 29.700 0.031 0.000 0.750 167 E HN 0.585 nan 8.360 nan 0.000 0.452 168 F N 1.641 121.465 119.950 -0.210 0.000 2.031 168 F HA -0.241 4.287 4.527 0.001 0.000 0.295 168 F C 2.462 178.076 175.800 -0.311 0.000 1.133 168 F CA 1.851 59.721 58.000 -0.216 0.000 1.188 168 F CB -0.826 38.057 39.000 -0.195 0.000 0.974 168 F HN -0.073 nan 8.300 nan 0.000 0.473 169 V N -0.223 119.362 119.914 -0.548 0.000 2.282 169 V HA -0.274 3.847 4.120 0.001 0.000 0.249 169 V C 2.108 177.895 176.094 -0.512 0.000 1.057 169 V CA 2.303 64.061 62.300 -0.903 0.000 1.032 169 V CB -1.538 29.617 31.823 -1.112 0.000 0.645 169 V HN 0.260 nan 8.190 nan 0.000 0.447 170 V N 0.706 120.289 119.914 -0.553 0.000 2.282 170 V HA -0.270 3.851 4.120 0.001 0.000 0.249 170 V C 2.905 178.707 176.094 -0.487 0.000 1.057 170 V CA 2.624 64.535 62.300 -0.647 0.000 1.032 170 V CB -1.121 30.163 31.823 -0.898 0.000 0.645 170 V HN 0.687 nan 8.190 nan 0.000 0.447 171 S N -0.325 115.135 115.700 -0.400 0.000 2.359 171 S HA -0.210 4.260 4.470 0.001 0.000 0.223 171 S C 1.970 176.434 174.600 -0.227 0.000 1.039 171 S CA 1.842 59.872 58.200 -0.283 0.000 1.042 171 S CB -0.325 62.732 63.200 -0.239 0.000 0.915 171 S HN 0.386 nan 8.310 nan 0.000 0.439 172 V N 2.038 121.766 119.914 -0.309 0.000 2.233 172 V HA -0.171 3.950 4.120 0.001 0.000 0.247 172 V C 2.315 178.425 176.094 0.026 0.000 1.050 172 V CA 1.486 63.695 62.300 -0.151 0.000 1.010 172 V CB -0.854 30.883 31.823 -0.144 0.000 0.637 172 V HN 0.306 nan 8.190 nan 0.000 0.444 173 L N -0.019 121.260 121.223 0.093 0.000 2.010 173 L HA -0.266 4.075 4.340 0.001 0.000 0.219 173 L C 2.435 179.445 176.870 0.234 0.000 1.077 173 L CA 1.976 56.952 54.840 0.226 0.000 0.773 173 L CB -1.192 41.066 42.059 0.330 0.000 0.892 173 L HN 0.338 nan 8.230 nan 0.000 0.436 174 K N -0.919 119.536 120.400 0.092 0.000 2.097 174 K HA -0.228 4.092 4.320 0.001 0.000 0.206 174 K C 2.124 178.785 176.600 0.103 0.000 1.049 174 K CA 1.379 57.725 56.287 0.098 0.000 0.933 174 K CB -0.116 32.340 32.500 -0.073 0.000 0.717 174 K HN 0.264 nan 8.250 nan 0.000 0.442 175 K N 0.567 121.013 120.400 0.077 0.000 1.987 175 K HA -0.221 4.099 4.320 0.001 0.000 0.216 175 K C 2.049 178.735 176.600 0.143 0.000 1.051 175 K CA 1.784 58.123 56.287 0.087 0.000 0.942 175 K CB -0.340 32.204 32.500 0.073 0.000 0.722 175 K HN -0.005 nan 8.250 nan 0.000 0.444 176 F N 1.757 121.731 119.950 0.041 0.000 2.065 176 F HA -0.257 4.271 4.527 0.001 0.000 0.298 176 F C 2.125 177.985 175.800 0.100 0.000 1.112 176 F CA 2.050 60.084 58.000 0.057 0.000 1.212 176 F CB -0.335 38.693 39.000 0.046 0.000 0.975 176 F HN 0.098 nan 8.300 nan 0.000 0.476 177 M N -0.142 119.500 119.600 0.070 0.000 2.202 177 M HA -0.227 4.254 4.480 0.001 0.000 0.262 177 M C 2.223 178.564 176.300 0.069 0.000 1.063 177 M CA 1.930 57.273 55.300 0.071 0.000 1.097 177 M CB -0.602 32.124 32.600 0.211 0.000 1.382 177 M HN 0.159 nan 8.290 nan 0.000 0.413 178 K N 0.661 121.089 120.400 0.047 0.000 2.148 178 K HA -0.076 4.244 4.320 0.001 0.000 0.204 178 K C 1.985 178.552 176.600 -0.055 0.000 1.050 178 K CA 1.430 57.734 56.287 0.029 0.000 0.942 178 K CB -0.199 32.325 32.500 0.040 0.000 0.724 178 K HN 0.342 nan 8.250 nan 0.000 0.446 179 G N 0.622 109.357 108.800 -0.108 0.000 2.464 179 G HA2 -0.133 3.828 3.960 0.001 0.000 0.217 179 G HA3 -0.133 3.828 3.960 0.001 0.000 0.217 179 G C 1.221 175.975 174.900 -0.242 0.000 1.138 179 G CA 0.163 45.176 45.100 -0.145 0.000 0.793 179 G HN 0.155 nan 8.290 nan 0.000 0.539 180 L N 0.463 121.471 121.223 -0.357 0.000 2.275 180 L HA 0.238 4.579 4.340 0.001 0.000 0.215 180 L C 2.180 178.822 176.870 -0.380 0.000 1.119 180 L CA 1.363 55.971 54.840 -0.387 0.000 0.790 180 L CB -0.283 41.529 42.059 -0.413 0.000 0.919 180 L HN 0.437 nan 8.230 nan 0.000 0.443 181 G N -3.187 105.434 108.800 -0.299 0.000 2.159 181 G HA2 -0.263 3.697 3.960 0.001 0.000 0.170 181 G HA3 -0.263 3.697 3.960 0.001 0.000 0.170 181 G C 0.074 174.813 174.900 -0.268 0.000 1.007 181 G CA -0.509 44.426 45.100 -0.275 0.000 0.672 181 G HN 0.231 nan 8.290 nan 0.000 0.507 182 Y N 1.272 121.533 120.300 -0.066 0.000 2.359 182 Y HA 0.387 4.937 4.550 0.001 0.000 0.330 182 Y C 1.382 177.281 175.900 -0.002 0.000 1.143 182 Y CA -0.196 57.888 58.100 -0.028 0.000 1.318 182 Y CB 0.741 39.190 38.460 -0.019 0.000 1.234 182 Y HN 0.126 nan 8.280 nan 0.000 0.522 183 Q N 2.943 122.862 119.800 0.199 0.000 2.513 183 Q HA 0.011 4.351 4.340 0.001 0.000 0.227 183 Q C 0.861 176.950 176.000 0.150 0.000 1.257 183 Q CA -0.110 55.773 55.803 0.132 0.000 0.915 183 Q CB 0.699 29.496 28.738 0.098 0.000 1.507 183 Q HN 0.736 nan 8.270 nan 0.000 0.543 184 V N 2.778 122.786 119.914 0.157 0.000 2.515 184 V HA -0.241 3.879 4.120 0.001 0.000 0.250 184 V C 1.962 178.180 176.094 0.206 0.000 1.058 184 V CA 2.713 65.128 62.300 0.192 0.000 1.064 184 V CB -0.333 31.606 31.823 0.194 0.000 0.675 184 V HN 0.902 nan 8.190 nan 0.000 0.461 185 D N -0.795 119.693 120.400 0.148 0.000 2.371 185 D HA 0.008 4.648 4.640 0.001 0.000 0.221 185 D C 1.771 178.149 176.300 0.130 0.000 0.986 185 D CA 1.126 55.208 54.000 0.136 0.000 0.899 185 D CB -0.375 40.480 40.800 0.092 0.000 0.902 185 D HN 0.614 nan 8.370 nan 0.000 0.530 186 K N 0.245 120.715 120.400 0.117 0.000 2.410 186 K HA 0.545 4.866 4.320 0.001 0.000 0.200 186 K C 0.530 177.180 176.600 0.085 0.000 1.023 186 K CA 0.119 56.462 56.287 0.094 0.000 1.149 186 K CB -0.139 32.408 32.500 0.079 0.000 0.859 186 K HN 0.749 nan 8.250 nan 0.000 0.514 187 I N -0.313 120.321 120.570 0.106 0.000 2.533 187 I HA 0.536 4.706 4.170 0.001 0.000 0.290 187 I C -3.270 172.885 176.117 0.065 0.000 1.056 187 I CA -2.677 58.639 61.300 0.026 0.000 1.057 187 I CB 2.751 40.687 38.000 -0.108 0.000 1.240 187 I HN -0.118 nan 8.210 nan 0.000 0.423 188 P HA 0.273 nan 4.420 nan 0.000 0.275 188 P C -1.397 175.894 177.300 -0.016 0.000 1.227 188 P CA 0.123 63.303 63.100 0.133 0.000 0.781 188 P CB 0.386 32.148 31.700 0.103 0.000 0.906 189 F N 2.681 122.731 119.950 0.167 0.000 2.434 189 F HA 0.403 4.930 4.527 0.001 0.000 0.367 189 F C 0.590 176.509 175.800 0.198 0.000 1.093 189 F CA -0.648 57.425 58.000 0.122 0.000 1.085 189 F CB 0.647 39.662 39.000 0.025 0.000 1.322 189 F HN 0.065 nan 8.300 nan 0.000 0.452 190 I N 5.351 126.037 120.570 0.192 0.000 2.301 190 I HA 0.279 4.449 4.170 0.001 0.000 0.292 190 I C -2.336 173.751 176.117 -0.050 0.000 1.046 190 I CA -2.117 59.185 61.300 0.004 0.000 1.282 190 I CB 0.971 39.002 38.000 0.051 0.000 1.409 190 I HN 0.203 nan 8.210 nan 0.000 0.484 191 P HA 0.118 nan 4.420 nan 0.000 0.271 191 P C -0.553 176.666 177.300 -0.135 0.000 1.226 191 P CA 0.013 63.069 63.100 -0.072 0.000 0.765 191 P CB 0.852 32.413 31.700 -0.232 0.000 0.835 192 V N 0.174 120.068 119.914 -0.034 0.000 3.181 192 V HA 0.805 4.925 4.120 0.001 0.000 0.308 192 V C -0.859 175.234 176.094 -0.000 0.000 1.214 192 V CA -1.029 61.254 62.300 -0.028 0.000 1.053 192 V CB 2.194 34.002 31.823 -0.025 0.000 1.069 192 V HN 0.385 nan 8.190 nan 0.000 0.441 193 S N 0.676 116.388 115.700 0.019 0.000 2.733 193 S HA 0.721 5.192 4.470 0.001 0.000 0.307 193 S C 0.865 175.514 174.600 0.081 0.000 1.127 193 S CA 0.129 58.364 58.200 0.059 0.000 1.097 193 S CB 1.084 64.346 63.200 0.103 0.000 1.003 193 S HN 1.797 nan 8.310 nan 0.000 0.477 194 A N 5.534 128.416 122.820 0.103 0.000 1.969 194 A HA 0.024 4.345 4.320 0.001 0.000 0.218 194 A C 1.739 179.445 177.584 0.205 0.000 1.169 194 A CA 0.746 52.842 52.037 0.098 0.000 0.635 194 A CB -0.624 18.435 19.000 0.099 0.000 0.810 194 A HN 0.973 nan 8.150 nan 0.000 0.445 195 W N 0.508 121.851 121.300 0.072 0.000 2.441 195 W HA -0.025 4.636 4.660 0.001 0.000 0.302 195 W C 1.691 178.347 176.519 0.228 0.000 1.191 195 W CA 1.515 58.933 57.345 0.122 0.000 1.327 195 W CB -0.054 29.440 29.460 0.056 0.000 1.128 195 W HN 0.248 nan 8.180 nan 0.000 0.522 196 K N -0.773 119.731 120.400 0.174 0.000 2.166 196 K HA 0.105 4.426 4.320 0.001 0.000 0.201 196 K C 1.439 178.112 176.600 0.121 0.000 1.052 196 K CA 1.164 57.511 56.287 0.101 0.000 0.969 196 K CB 0.079 32.687 32.500 0.180 0.000 0.761 196 K HN 0.285 nan 8.250 nan 0.000 0.459 197 G N 1.888 110.704 108.800 0.027 0.000 2.227 197 G HA2 -0.162 3.799 3.960 0.001 0.000 0.168 197 G HA3 -0.162 3.799 3.960 0.001 0.000 0.168 197 G C -0.899 173.931 174.900 -0.116 0.000 1.006 197 G CA -0.397 44.577 45.100 -0.211 0.000 0.684 197 G HN 0.264 nan 8.290 nan 0.000 0.489 198 D N 1.542 121.937 120.400 -0.008 0.000 2.554 198 D HA 0.372 5.013 4.640 0.001 0.000 0.251 198 D C 1.206 177.488 176.300 -0.030 0.000 1.213 198 D CA 1.149 55.155 54.000 0.010 0.000 0.900 198 D CB 0.210 41.077 40.800 0.112 0.000 1.135 198 D HN 0.239 nan 8.370 nan 0.000 0.522 199 N N 0.951 119.625 118.700 -0.042 0.000 2.994 199 N HA -0.165 4.576 4.740 0.001 0.000 0.221 199 N C 0.730 176.219 175.510 -0.034 0.000 0.900 199 N CA 0.216 53.252 53.050 -0.023 0.000 1.008 199 N CB -0.788 37.682 38.487 -0.029 0.000 1.053 199 N HN 0.225 nan 8.380 nan 0.000 0.580 200 L N 1.283 122.456 121.223 -0.084 0.000 1.955 200 L HA -0.075 4.266 4.340 0.001 0.000 0.213 200 L C 2.344 179.167 176.870 -0.078 0.000 1.072 200 L CA 2.277 57.051 54.840 -0.111 0.000 0.755 200 L CB -0.709 41.222 42.059 -0.213 0.000 0.888 200 L HN 0.541 nan 8.230 nan 0.000 0.432 201 I N -3.802 116.716 120.570 -0.086 0.000 3.366 201 I HA 0.251 4.422 4.170 0.001 0.000 0.267 201 I C 1.005 177.101 176.117 -0.035 0.000 1.149 201 I CA 0.913 62.182 61.300 -0.053 0.000 1.436 201 I CB -1.300 36.660 38.000 -0.067 0.000 1.379 201 I HN 0.119 nan 8.210 nan 0.000 0.460 202 E N 2.568 122.739 120.200 -0.047 0.000 2.232 202 E HA 0.563 4.914 4.350 0.001 0.000 0.265 202 E C -0.198 176.382 176.600 -0.033 0.000 1.001 202 E CA -0.967 55.410 56.400 -0.038 0.000 0.870 202 E CB 0.698 30.371 29.700 -0.045 0.000 1.175 202 E HN 0.232 nan 8.360 nan 0.000 0.407 203 R N 0.342 120.823 120.500 -0.032 0.000 2.697 203 R HA 0.109 4.449 4.340 0.001 0.000 0.265 203 R C 0.165 176.436 176.300 -0.049 0.000 1.009 203 R CA 0.210 56.289 56.100 -0.034 0.000 1.099 203 R CB 0.696 30.964 30.300 -0.053 0.000 0.965 203 R HN 0.599 nan 8.270 nan 0.000 0.428 204 S N 2.926 118.591 115.700 -0.058 0.000 2.429 204 S HA 0.338 4.809 4.470 0.001 0.000 0.302 204 S C -1.626 172.903 174.600 -0.120 0.000 1.115 204 S CA -1.644 56.510 58.200 -0.076 0.000 1.095 204 S CB 1.205 64.371 63.200 -0.056 0.000 0.987 204 S HN 0.284 nan 8.310 nan 0.000 0.474 205 P HA -0.033 nan 4.420 nan 0.000 0.220 205 P C 0.432 177.620 177.300 -0.186 0.000 1.148 205 P CA 1.136 64.157 63.100 -0.131 0.000 0.803 205 P CB -0.143 31.492 31.700 -0.108 0.000 0.782 206 N N -1.194 117.350 118.700 -0.259 0.000 2.459 206 N HA 0.028 4.768 4.740 0.001 0.000 0.181 206 N C 0.549 175.884 175.510 -0.292 0.000 1.046 206 N CA 0.608 53.407 53.050 -0.418 0.000 0.904 206 N CB -0.281 37.625 38.487 -0.968 0.000 0.964 206 N HN 0.158 nan 8.380 nan 0.000 0.444 207 M N 0.099 119.508 119.600 -0.317 0.000 2.488 207 M HA 0.254 4.734 4.480 0.001 0.000 0.204 207 M C -2.190 173.663 176.300 -0.745 0.000 0.969 207 M CA -1.549 53.349 55.300 -0.669 0.000 0.720 207 M CB 1.769 33.875 32.600 -0.825 0.000 1.427 207 M HN -0.144 nan 8.290 nan 0.000 0.427 208 P HA -0.124 nan 4.420 nan 0.000 0.221 208 P C 1.137 178.352 177.300 -0.142 0.000 1.150 208 P CA 1.140 64.119 63.100 -0.201 0.000 0.800 208 P CB -0.193 31.472 31.700 -0.058 0.000 0.787 209 W N -1.672 119.635 121.300 0.012 0.000 2.699 209 W HA -0.010 4.651 4.660 0.001 0.000 0.249 209 W C 1.675 178.213 176.519 0.031 0.000 1.280 209 W CA -0.220 57.129 57.345 0.006 0.000 1.345 209 W CB -1.714 27.742 29.460 -0.007 0.000 1.128 209 W HN 0.066 nan 8.180 nan 0.000 0.642 210 Y N 3.203 123.229 120.300 -0.456 0.000 2.079 210 Y HA -0.321 4.229 4.550 0.001 0.000 0.267 210 Y C 1.797 177.645 175.900 -0.086 0.000 1.104 210 Y CA 2.697 60.595 58.100 -0.336 0.000 1.086 210 Y CB -0.486 37.628 38.460 -0.576 0.000 0.989 210 Y HN -0.069 nan 8.280 nan 0.000 0.477 211 N N -1.517 116.905 118.700 -0.463 0.000 2.825 211 N HA -0.172 4.568 4.740 0.001 0.000 0.206 211 N C 0.423 175.560 175.510 -0.621 0.000 1.057 211 N CA 1.024 53.824 53.050 -0.417 0.000 1.343 211 N CB -1.892 36.482 38.487 -0.189 0.000 0.942 211 N HN 0.567 nan 8.380 nan 0.000 0.562 212 G N 2.181 110.251 108.800 -1.217 0.000 2.570 212 G HA2 0.431 4.391 3.960 0.001 0.000 0.276 212 G HA3 0.431 4.391 3.960 0.001 0.000 0.276 212 G C -2.392 172.162 174.900 -0.576 0.000 1.346 212 G CA -0.154 44.458 45.100 -0.813 0.000 1.034 212 G HN 0.174 nan 8.290 nan 0.000 0.512 213 P HA 0.205 nan 4.420 nan 0.000 0.278 213 P C 0.532 177.937 177.300 0.175 0.000 1.238 213 P CA -0.231 62.880 63.100 0.018 0.000 0.794 213 P CB 0.899 32.637 31.700 0.063 0.000 0.955 214 T N 0.170 114.797 114.554 0.121 0.000 2.667 214 T HA 0.030 4.381 4.350 0.001 0.000 0.305 214 T C 1.330 176.087 174.700 0.096 0.000 1.022 214 T CA -0.513 61.665 62.100 0.131 0.000 0.995 214 T CB -0.005 68.898 68.868 0.058 0.000 1.026 214 T HN 0.187 nan 8.240 nan 0.000 0.527 215 L N 0.927 122.181 121.223 0.052 0.000 1.976 215 L HA -0.030 4.311 4.340 0.001 0.000 0.209 215 L C 2.710 179.601 176.870 0.034 0.000 1.071 215 L CA 1.610 56.465 54.840 0.024 0.000 0.746 215 L CB -1.191 40.856 42.059 -0.020 0.000 0.890 215 L HN 0.690 nan 8.230 nan 0.000 0.432 216 V N -0.366 119.570 119.914 0.036 0.000 2.380 216 V HA -0.336 3.784 4.120 0.001 0.000 0.251 216 V C 2.570 178.720 176.094 0.094 0.000 1.063 216 V CA 2.074 64.421 62.300 0.078 0.000 1.055 216 V CB -0.754 31.113 31.823 0.073 0.000 0.657 216 V HN 0.519 nan 8.190 nan 0.000 0.455 217 E N -0.075 120.168 120.200 0.071 0.000 2.051 217 E HA -0.185 4.166 4.350 0.001 0.000 0.192 217 E C 2.335 178.987 176.600 0.086 0.000 0.991 217 E CA 1.301 57.742 56.400 0.069 0.000 0.799 217 E CB -0.335 29.395 29.700 0.049 0.000 0.748 217 E HN 0.595 nan 8.360 nan 0.000 0.449 218 A N 0.830 123.701 122.820 0.085 0.000 1.933 218 A HA -0.168 4.153 4.320 0.001 0.000 0.218 218 A C 2.128 179.777 177.584 0.109 0.000 1.175 218 A CA 0.947 53.035 52.037 0.086 0.000 0.628 218 A CB -0.616 18.425 19.000 0.067 0.000 0.814 218 A HN 0.193 nan 8.150 nan 0.000 0.444 219 L N -0.335 120.956 121.223 0.114 0.000 2.013 219 L HA -0.223 4.118 4.340 0.001 0.000 0.212 219 L C 1.752 178.852 176.870 0.384 0.000 1.073 219 L CA 1.733 56.678 54.840 0.177 0.000 0.753 219 L CB -0.783 41.345 42.059 0.115 0.000 0.890 219 L HN 0.348 nan 8.230 nan 0.000 0.432 220 D N -0.606 119.971 120.400 0.295 0.000 2.371 220 D HA -0.144 4.497 4.640 0.001 0.000 0.221 220 D C 2.015 178.454 176.300 0.232 0.000 0.986 220 D CA 0.807 54.952 54.000 0.242 0.000 0.899 220 D CB 0.124 40.965 40.800 0.067 0.000 0.902 220 D HN 0.363 nan 8.370 nan 0.000 0.530 221 Q N -0.250 119.674 119.800 0.207 0.000 2.392 221 Q HA 0.171 4.512 4.340 0.001 0.000 0.203 221 Q C 0.493 176.604 176.000 0.185 0.000 0.917 221 Q CA -0.068 55.832 55.803 0.161 0.000 0.939 221 Q CB 0.425 29.226 28.738 0.105 0.000 1.063 221 Q HN 0.246 nan 8.270 nan 0.000 0.516 222 L N 0.822 122.190 121.223 0.242 0.000 2.483 222 L HA 0.147 4.488 4.340 0.001 0.000 0.275 222 L C 0.495 177.458 176.870 0.156 0.000 1.220 222 L CA 0.185 55.119 54.840 0.157 0.000 0.833 222 L CB 0.166 42.301 42.059 0.127 0.000 1.102 222 L HN 0.143 nan 8.230 nan 0.000 0.490 223 Q N 3.662 123.496 119.800 0.058 0.000 2.327 223 Q HA 0.533 4.874 4.340 0.001 0.000 0.270 223 Q C -2.595 173.378 176.000 -0.046 0.000 1.022 223 Q CA -1.912 53.922 55.803 0.051 0.000 0.773 223 Q CB 0.918 29.692 28.738 0.062 0.000 1.251 223 Q HN 0.393 nan 8.270 nan 0.000 0.457 224 P HA 0.254 nan 4.420 nan 0.000 0.269 224 P C -2.050 175.213 177.300 -0.061 0.000 1.215 224 P CA -0.623 62.385 63.100 -0.153 0.000 0.780 224 P CB 0.379 31.979 31.700 -0.167 0.000 0.898 225 P HA 0.254 nan 4.420 nan 0.000 0.289 225 P C -0.854 176.435 177.300 -0.018 0.000 1.299 225 P CA -0.412 62.673 63.100 -0.025 0.000 0.766 225 P CB 0.455 32.143 31.700 -0.021 0.000 1.226 226 A N 0.196 123.009 122.820 -0.013 0.000 2.304 226 A HA 0.335 4.656 4.320 0.001 0.000 0.271 226 A C 0.072 177.645 177.584 -0.018 0.000 1.091 226 A CA -0.411 51.618 52.037 -0.014 0.000 0.812 226 A CB -0.013 18.979 19.000 -0.014 0.000 1.056 226 A HN 0.446 nan 8.150 nan 0.000 0.489 227 K N 1.836 122.225 120.400 -0.018 0.000 2.419 227 K HA 0.316 4.636 4.320 0.001 0.000 0.244 227 K C -2.608 173.976 176.600 -0.027 0.000 1.045 227 K CA -1.400 54.874 56.287 -0.022 0.000 1.004 227 K CB 1.078 33.567 32.500 -0.019 0.000 1.376 227 K HN 0.332 nan 8.250 nan 0.000 0.460 228 P HA -0.022 nan 4.420 nan 0.000 0.244 228 P C -0.412 176.866 177.300 -0.037 0.000 1.723 228 P CA -0.085 62.993 63.100 -0.037 0.000 1.110 228 P CB -0.098 31.574 31.700 -0.047 0.000 1.972 229 V N 0.860 120.755 119.914 -0.032 0.000 3.003 229 V HA 0.090 4.211 4.120 0.001 0.000 0.305 229 V C 0.961 177.038 176.094 -0.028 0.000 1.078 229 V CA -0.193 62.089 62.300 -0.029 0.000 1.083 229 V CB 0.180 31.987 31.823 -0.026 0.000 1.039 229 V HN 0.464 nan 8.190 nan 0.000 0.481 230 D N -0.166 120.219 120.400 -0.025 0.000 3.091 230 D HA -0.142 4.498 4.640 0.001 0.000 0.216 230 D C -0.062 176.222 176.300 -0.026 0.000 1.129 230 D CA 0.998 54.983 54.000 -0.024 0.000 0.913 230 D CB -0.896 39.890 40.800 -0.023 0.000 1.101 230 D HN 0.754 nan 8.370 nan 0.000 0.426 231 K N 0.060 120.443 120.400 -0.029 0.000 2.371 231 K HA 0.479 4.800 4.320 0.001 0.000 0.251 231 K C -2.640 173.943 176.600 -0.028 0.000 0.934 231 K CA -1.882 54.385 56.287 -0.033 0.000 0.798 231 K CB 2.433 34.906 32.500 -0.045 0.000 1.204 231 K HN -0.268 nan 8.250 nan 0.000 0.427 232 P HA -0.077 nan 4.420 nan 0.000 0.266 232 P C -0.323 176.952 177.300 -0.043 0.000 1.195 232 P CA -0.225 62.867 63.100 -0.012 0.000 0.768 232 P CB 0.434 32.122 31.700 -0.020 0.000 0.838 233 L N 4.213 125.413 121.223 -0.039 0.000 2.615 233 L HA -0.050 4.290 4.340 0.001 0.000 0.284 233 L C 0.370 177.127 176.870 -0.189 0.000 1.237 233 L CA 1.014 55.760 54.840 -0.157 0.000 0.905 233 L CB -0.067 41.766 42.059 -0.376 0.000 1.149 233 L HN 0.410 nan 8.230 nan 0.000 0.499 234 R N 6.800 127.191 120.500 -0.183 0.000 2.515 234 R HA 0.478 4.819 4.340 0.001 0.000 0.291 234 R C -1.155 175.040 176.300 -0.174 0.000 1.046 234 R CA -0.489 55.503 56.100 -0.181 0.000 0.914 234 R CB 1.610 31.821 30.300 -0.147 0.000 1.191 234 R HN 0.581 nan 8.270 nan 0.000 0.435 235 I N 3.797 124.260 120.570 -0.178 0.000 2.537 235 I HA 0.277 4.448 4.170 0.001 0.000 0.276 235 I C -2.358 173.740 176.117 -0.032 0.000 1.063 235 I CA -2.127 59.106 61.300 -0.111 0.000 1.144 235 I CB 2.127 40.032 38.000 -0.158 0.000 1.252 235 I HN 0.060 nan 8.210 nan 0.000 0.480 236 P HA -0.015 nan 4.420 nan 0.000 0.267 236 P C -0.102 177.262 177.300 0.108 0.000 1.205 236 P CA -0.025 63.079 63.100 0.006 0.000 0.765 236 P CB 0.851 32.572 31.700 0.035 0.000 0.828 237 V N 3.656 123.655 119.914 0.142 0.000 2.488 237 V HA 0.158 4.279 4.120 0.001 0.000 0.277 237 V C 1.111 177.254 176.094 0.081 0.000 1.046 237 V CA 0.172 62.551 62.300 0.132 0.000 0.986 237 V CB 1.240 33.148 31.823 0.141 0.000 0.989 237 V HN 0.474 nan 8.190 nan 0.000 0.475 238 Q N 5.741 125.570 119.800 0.049 0.000 2.259 238 Q HA 0.268 4.609 4.340 0.001 0.000 0.201 238 Q C 0.589 176.571 176.000 -0.031 0.000 0.938 238 Q CA 1.440 57.268 55.803 0.041 0.000 0.872 238 Q CB 0.149 28.915 28.738 0.047 0.000 0.971 238 Q HN 0.935 nan 8.270 nan 0.000 0.494 239 N N -1.743 116.879 118.700 -0.130 0.000 2.708 239 N HA 0.537 5.278 4.740 0.001 0.000 0.257 239 N C -2.170 173.072 175.510 -0.447 0.000 1.373 239 N CA -0.698 52.165 53.050 -0.312 0.000 0.843 239 N CB 2.508 40.739 38.487 -0.427 0.000 1.503 239 N HN -0.095 nan 8.380 nan 0.000 0.504 240 V N 1.818 121.389 119.914 -0.571 0.000 2.588 240 V HA 0.518 4.639 4.120 0.001 0.000 0.304 240 V C -1.448 174.295 176.094 -0.586 0.000 1.042 240 V CA -0.599 61.401 62.300 -0.499 0.000 0.877 240 V CB 0.970 32.596 31.823 -0.328 0.000 0.996 240 V HN 0.569 nan 8.190 nan 0.000 0.425 241 Y N 1.024 121.255 120.300 -0.115 0.000 2.446 241 Y HA 0.548 5.098 4.550 0.001 0.000 0.345 241 Y C 0.583 176.434 175.900 -0.083 0.000 0.984 241 Y CA -0.810 57.241 58.100 -0.082 0.000 1.058 241 Y CB 2.364 40.785 38.460 -0.065 0.000 1.220 241 Y HN 0.507 nan 8.280 nan 0.000 0.455 242 S N 3.856 119.619 115.700 0.105 0.000 2.415 242 S HA 0.532 5.002 4.470 0.001 0.000 0.313 242 S C -0.538 174.090 174.600 0.046 0.000 1.067 242 S CA -0.439 57.786 58.200 0.041 0.000 1.099 242 S CB -0.670 62.537 63.200 0.011 0.000 0.991 242 S HN 0.424 nan 8.310 nan 0.000 0.491 243 I N 6.537 127.127 120.570 0.034 0.000 2.362 243 I HA 0.345 4.515 4.170 0.001 0.000 0.289 243 I C -2.039 174.082 176.117 0.007 0.000 0.994 243 I CA -2.602 58.707 61.300 0.016 0.000 1.158 243 I CB 1.774 39.780 38.000 0.010 0.000 1.315 243 I HN 0.333 nan 8.210 nan 0.000 0.451 244 P HA 0.042 nan 4.420 nan 0.000 0.264 244 P C 0.797 178.099 177.300 0.003 0.000 1.193 244 P CA 0.666 63.767 63.100 0.001 0.000 0.763 244 P CB 0.888 32.587 31.700 -0.002 0.000 0.810 245 G N 2.667 111.470 108.800 0.005 0.000 2.217 245 G HA2 -0.244 3.717 3.960 0.001 0.000 0.246 245 G HA3 -0.244 3.717 3.960 0.001 0.000 0.246 245 G C 0.684 175.591 174.900 0.012 0.000 0.990 245 G CA 0.462 45.566 45.100 0.008 0.000 0.627 245 G HN 0.791 nan 8.290 nan 0.000 0.522 246 A N -1.181 121.645 122.820 0.011 0.000 1.937 246 A HA 0.736 5.057 4.320 0.001 0.000 0.198 246 A C 2.192 179.781 177.584 0.008 0.000 1.635 246 A CA 1.814 53.860 52.037 0.014 0.000 1.111 246 A CB 0.095 19.106 19.000 0.018 0.000 1.165 246 A HN 2.527 nan 8.150 nan 0.000 0.460 247 G N -0.716 108.086 108.800 0.002 0.000 2.508 247 G HA2 0.101 4.061 3.960 0.001 0.000 0.220 247 G HA3 0.101 4.061 3.960 0.001 0.000 0.220 247 G C 0.264 175.153 174.900 -0.018 0.000 1.287 247 G CA 0.352 45.448 45.100 -0.007 0.000 0.916 247 G HN 1.572 nan 8.290 nan 0.000 0.574 248 T N -0.922 113.607 114.554 -0.041 0.000 2.794 248 T HA 0.564 4.914 4.350 0.001 0.000 0.296 248 T C 0.102 174.736 174.700 -0.110 0.000 0.949 248 T CA 0.547 62.601 62.100 -0.076 0.000 1.101 248 T CB 0.927 69.728 68.868 -0.112 0.000 0.905 248 T HN 2.204 nan 8.240 nan 0.000 0.516 249 V N 6.176 126.028 119.914 -0.103 0.000 2.409 249 V HA 0.651 4.772 4.120 0.001 0.000 0.290 249 V C -2.938 173.013 176.094 -0.237 0.000 1.017 249 V CA -2.465 59.736 62.300 -0.166 0.000 0.841 249 V CB 1.542 33.329 31.823 -0.059 0.000 1.003 249 V HN 0.748 nan 8.190 nan 0.000 0.426 250 P HA 0.378 nan 4.420 nan 0.000 0.272 250 P C -0.943 176.158 177.300 -0.333 0.000 1.230 250 P CA -0.068 62.762 63.100 -0.450 0.000 0.788 250 P CB 1.107 32.450 31.700 -0.594 0.000 0.949 251 V N 0.944 120.779 119.914 -0.131 0.000 2.760 251 V HA 0.876 4.996 4.120 0.001 0.000 0.309 251 V C 0.315 176.431 176.094 0.036 0.000 1.077 251 V CA -0.140 62.156 62.300 -0.007 0.000 0.910 251 V CB 1.890 33.718 31.823 0.010 0.000 1.008 251 V HN 0.890 nan 8.190 nan 0.000 0.424 252 G N 3.177 112.029 108.800 0.087 0.000 2.466 252 G HA2 0.535 4.496 3.960 0.001 0.000 0.291 252 G HA3 0.535 4.496 3.960 0.001 0.000 0.291 252 G C -1.705 173.220 174.900 0.042 0.000 1.460 252 G CA -0.993 44.154 45.100 0.078 0.000 0.791 252 G HN 0.753 nan 8.290 nan 0.000 0.505 253 R N 0.711 121.235 120.500 0.040 0.000 2.229 253 R HA 0.540 4.881 4.340 0.001 0.000 0.328 253 R C -0.200 176.093 176.300 -0.012 0.000 1.009 253 R CA -0.510 55.602 56.100 0.020 0.000 0.864 253 R CB 1.135 31.475 30.300 0.067 0.000 1.085 253 R HN 0.319 nan 8.270 nan 0.000 0.453 254 V N 5.510 125.388 119.914 -0.059 0.000 2.506 254 V HA -0.076 4.044 4.120 0.001 0.000 0.296 254 V C 1.071 177.128 176.094 -0.062 0.000 1.004 254 V CA 0.583 62.825 62.300 -0.096 0.000 1.150 254 V CB 0.723 32.470 31.823 -0.127 0.000 0.911 254 V HN 0.917 nan 8.190 nan 0.000 0.476 255 E N 2.606 122.764 120.200 -0.069 0.000 2.099 255 E HA 0.070 4.421 4.350 0.001 0.000 0.191 255 E C 0.917 177.482 176.600 -0.059 0.000 0.962 255 E CA 1.169 57.540 56.400 -0.050 0.000 0.826 255 E CB 0.546 30.215 29.700 -0.050 0.000 0.788 255 E HN 0.927 nan 8.360 nan 0.000 0.461 256 T N -2.761 111.745 114.554 -0.079 0.000 2.868 256 T HA 0.609 4.960 4.350 0.001 0.000 0.306 256 T C 0.485 175.136 174.700 -0.081 0.000 1.224 256 T CA -0.359 61.697 62.100 -0.073 0.000 1.012 256 T CB 2.448 71.273 68.868 -0.071 0.000 1.221 256 T HN 0.312 nan 8.240 nan 0.000 0.499 257 G N -0.035 108.730 108.800 -0.059 0.000 2.698 257 G HA2 0.116 4.077 3.960 0.001 0.000 0.233 257 G HA3 0.116 4.077 3.960 0.001 0.000 0.233 257 G C -0.895 173.975 174.900 -0.051 0.000 1.352 257 G CA -0.343 44.732 45.100 -0.042 0.000 0.879 257 G HN 1.628 nan 8.290 nan 0.000 0.567 258 V N 0.017 119.918 119.914 -0.021 0.000 2.789 258 V HA 0.710 4.830 4.120 0.001 0.000 0.311 258 V C -0.147 175.937 176.094 -0.017 0.000 1.073 258 V CA -0.516 61.763 62.300 -0.036 0.000 0.921 258 V CB 1.674 33.483 31.823 -0.024 0.000 1.009 258 V HN 1.166 nan 8.190 nan 0.000 0.426 259 L N 5.312 126.479 121.223 -0.092 0.000 2.329 259 L HA 0.790 5.130 4.340 0.001 0.000 0.279 259 L C -0.270 176.561 176.870 -0.065 0.000 1.014 259 L CA 0.009 54.783 54.840 -0.110 0.000 0.814 259 L CB 1.484 43.372 42.059 -0.286 0.000 1.257 259 L HN 0.726 nan 8.230 nan 0.000 0.424 260 R N 3.614 124.104 120.500 -0.017 0.000 2.744 260 R HA 0.623 4.964 4.340 0.001 0.000 0.279 260 R C -1.139 175.161 176.300 0.000 0.000 0.977 260 R CA -1.204 54.888 56.100 -0.014 0.000 0.906 260 R CB 1.428 31.724 30.300 -0.007 0.000 1.197 260 R HN 0.375 nan 8.270 nan 0.000 0.463 261 V N 1.957 121.874 119.914 0.005 0.000 2.681 261 V HA 0.039 4.160 4.120 0.001 0.000 0.306 261 V C 1.528 177.636 176.094 0.024 0.000 1.077 261 V CA 2.109 64.423 62.300 0.023 0.000 1.224 261 V CB 0.431 32.268 31.823 0.023 0.000 0.879 261 V HN 1.180 nan 8.190 nan 0.000 0.494 262 G N 3.475 112.296 108.800 0.036 0.000 2.258 262 G HA2 -0.201 3.759 3.960 0.001 0.000 0.233 262 G HA3 -0.201 3.759 3.960 0.001 0.000 0.233 262 G C -0.002 174.919 174.900 0.035 0.000 1.006 262 G CA 0.063 45.181 45.100 0.031 0.000 0.620 262 G HN 0.692 nan 8.290 nan 0.000 0.511 263 D N 1.687 122.113 120.400 0.043 0.000 2.472 263 D HA 0.374 5.015 4.640 0.001 0.000 0.237 263 D C 0.798 177.142 176.300 0.074 0.000 1.141 263 D CA 0.556 54.597 54.000 0.069 0.000 0.875 263 D CB 0.598 41.479 40.800 0.135 0.000 1.192 263 D HN 0.386 nan 8.370 nan 0.000 0.450 264 K N 0.595 121.043 120.400 0.080 0.000 2.118 264 K HA 0.549 4.869 4.320 0.001 0.000 0.267 264 K C -0.712 175.927 176.600 0.065 0.000 0.991 264 K CA -0.763 55.565 56.287 0.068 0.000 0.916 264 K CB 1.858 34.388 32.500 0.050 0.000 1.041 264 K HN 0.093 nan 8.250 nan 0.000 0.455 265 V N 2.547 122.465 119.914 0.006 0.000 2.841 265 V HA 0.267 4.388 4.120 0.001 0.000 0.310 265 V C -1.149 174.849 176.094 -0.160 0.000 1.090 265 V CA -0.908 61.312 62.300 -0.132 0.000 0.930 265 V CB 2.316 34.012 31.823 -0.212 0.000 1.014 265 V HN 0.516 nan 8.190 nan 0.000 0.425 266 V N 5.725 125.504 119.914 -0.225 0.000 2.483 266 V HA 0.621 4.741 4.120 0.001 0.000 0.295 266 V C -1.036 174.871 176.094 -0.311 0.000 1.035 266 V CA -0.311 61.896 62.300 -0.156 0.000 0.896 266 V CB 1.554 33.344 31.823 -0.054 0.000 0.986 266 V HN 0.665 nan 8.190 nan 0.000 0.447 267 F N 7.032 126.988 119.950 0.011 0.000 2.391 267 F HA 0.617 5.144 4.527 0.001 0.000 0.359 267 F C 0.267 176.066 175.800 -0.002 0.000 1.122 267 F CA -0.343 57.661 58.000 0.006 0.000 1.120 267 F CB 1.600 40.604 39.000 0.007 0.000 1.142 267 F HN 0.377 nan 8.300 nan 0.000 0.483 268 M N 6.134 125.803 119.600 0.115 0.000 2.404 268 M HA 0.416 4.896 4.480 0.001 0.000 0.338 268 M C -1.926 174.423 176.300 0.082 0.000 1.150 268 M CA -2.725 52.617 55.300 0.071 0.000 1.016 268 M CB 1.801 34.410 32.600 0.015 0.000 1.672 268 M HN 0.101 nan 8.290 nan 0.000 0.448 269 P HA 0.197 nan 4.420 nan 0.000 0.245 269 P C -1.853 175.479 177.300 0.055 0.000 1.206 269 P CA 0.225 63.357 63.100 0.052 0.000 0.781 269 P CB -0.618 31.107 31.700 0.041 0.000 0.994 270 P HA -0.067 nan 4.420 nan 0.000 0.219 270 P C 1.134 178.470 177.300 0.060 0.000 1.146 270 P CA 2.101 65.234 63.100 0.054 0.000 0.808 270 P CB -0.617 31.113 31.700 0.051 0.000 0.779 271 G N -1.077 107.772 108.800 0.082 0.000 2.143 271 G HA2 -0.194 3.766 3.960 0.001 0.000 0.248 271 G HA3 -0.194 3.766 3.960 0.001 0.000 0.248 271 G C 0.215 175.167 174.900 0.088 0.000 0.991 271 G CA 0.116 45.258 45.100 0.070 0.000 0.689 271 G HN 0.556 nan 8.290 nan 0.000 0.522 272 V N -2.069 117.925 119.914 0.134 0.000 2.732 272 V HA 0.855 4.976 4.120 0.001 0.000 0.297 272 V C 0.523 176.745 176.094 0.215 0.000 1.060 272 V CA -0.801 61.584 62.300 0.141 0.000 1.038 272 V CB 1.958 33.842 31.823 0.100 0.000 1.003 272 V HN 0.613 nan 8.190 nan 0.000 0.481 273 V N 3.631 123.638 119.914 0.155 0.000 2.823 273 V HA 1.010 5.131 4.120 0.001 0.000 0.312 273 V C 0.579 176.761 176.094 0.147 0.000 1.072 273 V CA 0.380 62.765 62.300 0.143 0.000 0.937 273 V CB 1.589 33.459 31.823 0.078 0.000 1.013 273 V HN 1.491 nan 8.190 nan 0.000 0.430 274 G N 1.914 110.809 108.800 0.158 0.000 2.608 274 G HA2 0.600 4.560 3.960 0.001 0.000 0.291 274 G HA3 0.600 4.560 3.960 0.001 0.000 0.291 274 G C -1.882 173.095 174.900 0.129 0.000 1.425 274 G CA -0.470 44.717 45.100 0.145 0.000 0.787 274 G HN 0.686 nan 8.290 nan 0.000 0.484 275 E N -0.145 120.120 120.200 0.109 0.000 2.183 275 E HA 0.538 4.889 4.350 0.001 0.000 0.271 275 E C -0.718 175.951 176.600 0.114 0.000 0.919 275 E CA -0.666 55.790 56.400 0.093 0.000 0.781 275 E CB 2.040 31.779 29.700 0.064 0.000 1.140 275 E HN 0.221 nan 8.360 nan 0.000 0.402 276 V N 6.146 126.130 119.914 0.117 0.000 2.427 276 V HA 0.146 4.267 4.120 0.001 0.000 0.268 276 V C 1.182 177.336 176.094 0.101 0.000 1.046 276 V CA 0.052 62.439 62.300 0.146 0.000 0.970 276 V CB 0.750 32.657 31.823 0.140 0.000 1.001 276 V HN 0.760 nan 8.190 nan 0.000 0.476 277 R N 2.771 123.330 120.500 0.099 0.000 2.189 277 R HA 0.176 4.517 4.340 0.001 0.000 0.203 277 R C 0.455 176.794 176.300 0.065 0.000 1.012 277 R CA 0.746 56.887 56.100 0.068 0.000 1.015 277 R CB 0.334 30.668 30.300 0.057 0.000 0.938 277 R HN 0.776 nan 8.270 nan 0.000 0.472 278 S N -0.245 115.507 115.700 0.086 0.000 2.595 278 S HA 0.523 4.994 4.470 0.001 0.000 0.270 278 S C -0.973 173.691 174.600 0.106 0.000 1.145 278 S CA -1.049 57.197 58.200 0.076 0.000 0.825 278 S CB 1.665 64.902 63.200 0.061 0.000 1.107 278 S HN 0.053 nan 8.310 nan 0.000 0.461 279 I N 0.838 121.453 120.570 0.076 0.000 2.534 279 I HA 0.530 4.701 4.170 0.001 0.000 0.288 279 I C -0.742 175.401 176.117 0.044 0.000 1.077 279 I CA -0.297 61.049 61.300 0.076 0.000 1.051 279 I CB 2.134 40.151 38.000 0.028 0.000 1.234 279 I HN 0.849 nan 8.210 nan 0.000 0.425 280 E N 7.250 127.475 120.200 0.042 0.000 2.248 280 E HA 0.673 5.023 4.350 0.001 0.000 0.267 280 E C -1.540 175.032 176.600 -0.048 0.000 0.877 280 E CA -0.877 55.533 56.400 0.016 0.000 0.759 280 E CB 2.567 32.293 29.700 0.043 0.000 1.182 280 E HN 0.628 nan 8.360 nan 0.000 0.418 281 M N 4.682 124.230 119.600 -0.086 0.000 2.165 281 M HA 0.303 4.783 4.480 0.001 0.000 0.283 281 M C -1.396 174.802 176.300 -0.171 0.000 0.978 281 M CA -0.322 54.844 55.300 -0.223 0.000 0.948 281 M CB 1.043 33.470 32.600 -0.289 0.000 1.599 281 M HN 0.758 nan 8.290 nan 0.000 0.450 282 H N 4.498 123.441 119.070 -0.211 0.000 2.770 282 H HA -0.216 4.341 4.556 0.001 0.000 0.309 282 H C -0.694 174.541 175.328 -0.154 0.000 1.206 282 H CA 1.898 57.785 56.048 -0.268 0.000 1.147 282 H CB -2.581 27.130 29.762 -0.085 0.000 1.422 282 H HN 1.019 nan 8.280 nan 0.000 0.420 283 Y N -3.207 117.159 120.300 0.110 0.000 4.668 283 Y HA -0.332 4.219 4.550 0.001 0.000 0.234 283 Y C 0.745 176.680 175.900 0.058 0.000 1.056 283 Y CA 1.072 59.213 58.100 0.069 0.000 2.025 283 Y CB -1.034 37.469 38.460 0.072 0.000 1.613 283 Y HN 0.367 nan 8.280 nan 0.000 0.653 284 Q N 1.200 121.089 119.800 0.148 0.000 2.256 284 Q HA 0.251 4.592 4.340 0.001 0.000 0.257 284 Q C -0.030 176.004 176.000 0.057 0.000 0.936 284 Q CA -0.569 55.294 55.803 0.099 0.000 0.903 284 Q CB 1.826 30.611 28.738 0.079 0.000 1.263 284 Q HN 0.376 nan 8.270 nan 0.000 0.440 285 Q N 3.062 122.894 119.800 0.053 0.000 2.286 285 Q HA 0.273 4.613 4.340 0.001 0.000 0.267 285 Q C -1.018 174.993 176.000 0.018 0.000 1.028 285 Q CA 0.167 55.992 55.803 0.036 0.000 0.901 285 Q CB 0.416 29.176 28.738 0.036 0.000 1.183 285 Q HN 0.498 nan 8.270 nan 0.000 0.392 286 L N 2.828 124.055 121.223 0.007 0.000 2.342 286 L HA 0.290 4.630 4.340 0.001 0.000 0.271 286 L C 0.740 177.608 176.870 -0.004 0.000 1.008 286 L CA -0.870 53.965 54.840 -0.008 0.000 0.818 286 L CB 1.797 43.837 42.059 -0.032 0.000 1.296 286 L HN 0.575 nan 8.230 nan 0.000 0.427 287 Q N 0.804 120.599 119.800 -0.009 0.000 2.396 287 Q HA 0.073 4.413 4.340 0.001 0.000 0.209 287 Q C -0.269 175.721 176.000 -0.017 0.000 0.906 287 Q CA 0.512 56.311 55.803 -0.007 0.000 0.927 287 Q CB 0.956 29.691 28.738 -0.004 0.000 1.069 287 Q HN 0.753 nan 8.270 nan 0.000 0.523 288 Q N -1.729 118.053 119.800 -0.029 0.000 2.462 288 Q HA 0.763 5.104 4.340 0.001 0.000 0.285 288 Q C -1.654 174.308 176.000 -0.065 0.000 1.035 288 Q CA -0.960 54.817 55.803 -0.044 0.000 0.799 288 Q CB 1.860 30.576 28.738 -0.037 0.000 1.452 288 Q HN -0.055 nan 8.270 nan 0.000 0.404 289 A N 1.388 124.155 122.820 -0.088 0.000 2.343 289 A HA 0.590 4.911 4.320 0.001 0.000 0.308 289 A C -0.990 176.532 177.584 -0.103 0.000 1.092 289 A CA -0.679 51.292 52.037 -0.110 0.000 0.751 289 A CB 1.145 20.058 19.000 -0.146 0.000 1.203 289 A HN 0.720 nan 8.150 nan 0.000 0.452 290 E N 2.373 122.520 120.200 -0.089 0.000 2.280 290 E HA 0.404 4.754 4.350 0.001 0.000 0.264 290 E C -2.542 174.014 176.600 -0.073 0.000 1.064 290 E CA -2.090 54.268 56.400 -0.071 0.000 0.900 290 E CB 0.424 30.093 29.700 -0.052 0.000 1.123 290 E HN 0.362 nan 8.360 nan 0.000 0.418 291 P HA -0.059 nan 4.420 nan 0.000 0.262 291 P C 0.532 177.819 177.300 -0.023 0.000 1.182 291 P CA 1.285 64.357 63.100 -0.046 0.000 0.761 291 P CB 0.374 32.050 31.700 -0.039 0.000 0.795 292 G N 2.177 110.974 108.800 -0.005 0.000 2.258 292 G HA2 -0.184 3.777 3.960 0.001 0.000 0.233 292 G HA3 -0.184 3.777 3.960 0.001 0.000 0.233 292 G C -0.066 174.872 174.900 0.063 0.000 1.006 292 G CA -0.351 44.781 45.100 0.054 0.000 0.620 292 G HN 0.497 nan 8.290 nan 0.000 0.511 293 D N 1.036 121.401 120.400 -0.059 0.000 2.424 293 D HA 0.360 5.001 4.640 0.001 0.000 0.244 293 D C 0.042 176.260 176.300 -0.137 0.000 1.134 293 D CA 0.157 54.044 54.000 -0.188 0.000 0.881 293 D CB 0.715 41.399 40.800 -0.194 0.000 1.191 293 D HN 0.231 nan 8.370 nan 0.000 0.445 294 N N 2.653 121.230 118.700 -0.205 0.000 2.564 294 N HA 0.274 5.015 4.740 0.001 0.000 0.248 294 N C -0.848 174.537 175.510 -0.208 0.000 0.986 294 N CA -0.428 52.542 53.050 -0.132 0.000 0.921 294 N CB 0.418 38.882 38.487 -0.039 0.000 1.136 294 N HN 0.448 nan 8.380 nan 0.000 0.509 295 I N -0.743 119.761 120.570 -0.109 0.000 3.002 295 I HA 0.805 4.976 4.170 0.001 0.000 0.310 295 I C 0.162 176.312 176.117 0.056 0.000 1.087 295 I CA -1.164 60.101 61.300 -0.058 0.000 1.017 295 I CB 2.152 40.141 38.000 -0.019 0.000 1.226 295 I HN 0.275 nan 8.210 nan 0.000 0.443 296 G N 2.989 111.828 108.800 0.064 0.000 2.379 296 G HA2 0.671 4.631 3.960 0.001 0.000 0.327 296 G HA3 0.671 4.631 3.960 0.001 0.000 0.327 296 G C -1.280 173.762 174.900 0.236 0.000 1.145 296 G CA -0.494 44.670 45.100 0.107 0.000 0.905 296 G HN 0.672 nan 8.290 nan 0.000 0.466 297 F N 0.950 120.911 119.950 0.019 0.000 2.539 297 F HA 0.768 5.296 4.527 0.001 0.000 0.328 297 F C 0.077 175.909 175.800 0.053 0.000 1.148 297 F CA -2.338 55.678 58.000 0.028 0.000 0.940 297 F CB 1.016 40.028 39.000 0.019 0.000 1.194 297 F HN 0.648 nan 8.300 nan 0.000 0.438 298 A N 2.814 125.687 122.820 0.088 0.000 2.488 298 A HA 0.598 4.918 4.320 0.001 0.000 0.249 298 A C -0.599 177.034 177.584 0.082 0.000 1.083 298 A CA -0.397 51.659 52.037 0.030 0.000 0.768 298 A CB 0.400 19.425 19.000 0.042 0.000 1.017 298 A HN 0.814 nan 8.150 nan 0.000 0.496 299 V N 4.348 124.286 119.914 0.041 0.000 2.380 299 V HA 0.309 4.430 4.120 0.001 0.000 0.286 299 V C 0.356 176.488 176.094 0.063 0.000 1.015 299 V CA -0.659 61.705 62.300 0.106 0.000 0.834 299 V CB 1.157 33.072 31.823 0.154 0.000 1.009 299 V HN 1.066 nan 8.190 nan 0.000 0.428 300 R N 3.837 124.379 120.500 0.070 0.000 2.489 300 R HA 0.502 4.843 4.340 0.001 0.000 0.287 300 R C 1.018 177.347 176.300 0.048 0.000 1.053 300 R CA 1.248 57.376 56.100 0.046 0.000 1.036 300 R CB 0.382 30.709 30.300 0.045 0.000 0.966 300 R HN 1.141 nan 8.270 nan 0.000 0.432 301 G N 1.617 110.433 108.800 0.027 0.000 2.157 301 G HA2 -0.208 3.753 3.960 0.001 0.000 0.239 301 G HA3 -0.208 3.753 3.960 0.001 0.000 0.239 301 G C -0.466 174.444 174.900 0.017 0.000 0.982 301 G CA -0.018 45.096 45.100 0.025 0.000 0.650 301 G HN 0.579 nan 8.290 nan 0.000 0.527 302 V N 0.482 120.395 119.914 -0.002 0.000 2.680 302 V HA 0.842 4.963 4.120 0.001 0.000 0.309 302 V C 0.397 176.442 176.094 -0.082 0.000 1.052 302 V CA 0.005 62.278 62.300 -0.046 0.000 0.908 302 V CB 1.913 33.691 31.823 -0.075 0.000 1.001 302 V HN 0.798 nan 8.190 nan 0.000 0.431 303 S N 2.668 118.309 115.700 -0.098 0.000 2.578 303 S HA 0.406 4.876 4.470 0.001 0.000 0.301 303 S C 0.778 175.298 174.600 -0.134 0.000 1.091 303 S CA -0.559 57.584 58.200 -0.094 0.000 1.032 303 S CB 1.688 64.849 63.200 -0.064 0.000 1.064 303 S HN 0.777 nan 8.310 nan 0.000 0.508 304 K N 1.339 121.668 120.400 -0.118 0.000 2.442 304 K HA -0.061 4.259 4.320 0.001 0.000 0.198 304 K C 1.499 178.025 176.600 -0.124 0.000 1.044 304 K CA 1.603 57.810 56.287 -0.135 0.000 0.948 304 K CB -0.321 32.119 32.500 -0.100 0.000 0.762 304 K HN 0.663 nan 8.250 nan 0.000 0.472 305 S N -0.880 114.761 115.700 -0.098 0.000 2.575 305 S HA 0.032 4.503 4.470 0.001 0.000 0.215 305 S C 0.870 175.418 174.600 -0.087 0.000 0.966 305 S CA 0.083 58.235 58.200 -0.081 0.000 0.911 305 S CB 0.294 63.460 63.200 -0.056 0.000 0.780 305 S HN 0.227 nan 8.310 nan 0.000 0.514 306 D N 1.809 122.139 120.400 -0.116 0.000 2.277 306 D HA 0.279 4.920 4.640 0.001 0.000 0.209 306 D C 0.839 177.053 176.300 -0.145 0.000 0.970 306 D CA 0.581 54.513 54.000 -0.113 0.000 0.874 306 D CB 0.435 41.163 40.800 -0.119 0.000 0.982 306 D HN 0.660 nan 8.370 nan 0.000 0.504 307 I N -1.513 118.925 120.570 -0.220 0.000 2.730 307 I HA 0.515 4.685 4.170 0.001 0.000 0.298 307 I C -0.769 175.227 176.117 -0.201 0.000 1.089 307 I CA -1.001 60.144 61.300 -0.258 0.000 1.041 307 I CB 2.769 40.423 38.000 -0.576 0.000 1.235 307 I HN -0.316 nan 8.210 nan 0.000 0.423 308 K N 3.212 123.534 120.400 -0.131 0.000 2.469 308 K HA 0.481 4.801 4.320 0.001 0.000 0.268 308 K C -0.907 175.657 176.600 -0.059 0.000 1.027 308 K CA -1.092 55.132 56.287 -0.105 0.000 0.893 308 K CB 1.735 34.191 32.500 -0.073 0.000 1.460 308 K HN 0.758 nan 8.250 nan 0.000 0.449 309 R N -0.117 120.350 120.500 -0.056 0.000 2.494 309 R HA 0.007 4.347 4.340 0.001 0.000 0.291 309 R C 0.573 176.893 176.300 0.034 0.000 0.953 309 R CA 2.326 58.422 56.100 -0.008 0.000 1.098 309 R CB -0.612 29.683 30.300 -0.009 0.000 0.911 309 R HN 0.992 nan 8.270 nan 0.000 0.407 310 G N 2.955 111.808 108.800 0.089 0.000 2.218 310 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 310 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 310 G C -0.300 174.709 174.900 0.183 0.000 0.994 310 G CA 0.086 45.269 45.100 0.138 0.000 0.637 310 G HN 0.660 nan 8.290 nan 0.000 0.505 311 D N 0.169 120.645 120.400 0.127 0.000 2.357 311 D HA 0.534 5.174 4.640 0.001 0.000 0.242 311 D C 0.342 176.730 176.300 0.147 0.000 1.153 311 D CA 0.271 54.357 54.000 0.143 0.000 0.918 311 D CB 1.836 42.725 40.800 0.147 0.000 1.181 311 D HN 0.269 nan 8.370 nan 0.000 0.435 312 V N 0.866 120.840 119.914 0.099 0.000 2.577 312 V HA 0.571 4.692 4.120 0.001 0.000 0.303 312 V C 0.051 176.106 176.094 -0.065 0.000 1.042 312 V CA -1.049 61.240 62.300 -0.017 0.000 0.872 312 V CB 1.579 33.295 31.823 -0.179 0.000 0.998 312 V HN 0.667 nan 8.190 nan 0.000 0.423 313 A N 3.256 125.990 122.820 -0.145 0.000 2.327 313 A HA 0.949 5.269 4.320 0.001 0.000 0.283 313 A C 0.449 177.811 177.584 -0.369 0.000 1.127 313 A CA 0.354 52.124 52.037 -0.445 0.000 0.810 313 A CB 1.021 19.732 19.000 -0.482 0.000 1.066 313 A HN 1.363 nan 8.150 nan 0.000 0.492 314 G N -0.119 108.442 108.800 -0.398 0.000 2.649 314 G HA2 0.538 4.499 3.960 0.001 0.000 0.290 314 G HA3 0.538 4.499 3.960 0.001 0.000 0.290 314 G C -1.265 173.430 174.900 -0.342 0.000 1.426 314 G CA -0.779 44.110 45.100 -0.352 0.000 0.794 314 G HN 0.871 nan 8.290 nan 0.000 0.483 315 H N 0.150 119.135 119.070 -0.143 0.000 2.707 315 H HA 0.216 4.773 4.556 0.001 0.000 0.359 315 H C 1.514 176.791 175.328 -0.084 0.000 1.113 315 H CA -0.455 55.527 56.048 -0.109 0.000 1.422 315 H CB 1.491 31.199 29.762 -0.090 0.000 1.443 315 H HN 0.227 nan 8.280 nan 0.000 0.591 316 L N 0.725 121.990 121.223 0.070 0.000 2.083 316 L HA -0.191 4.149 4.340 0.001 0.000 0.209 316 L C 1.996 178.878 176.870 0.020 0.000 1.083 316 L CA 0.997 55.851 54.840 0.024 0.000 0.752 316 L CB -0.428 41.642 42.059 0.019 0.000 0.899 316 L HN 0.741 nan 8.230 nan 0.000 0.433 317 D N 1.674 122.090 120.400 0.027 0.000 2.269 317 D HA -0.219 4.422 4.640 0.001 0.000 0.191 317 D C 0.663 176.968 176.300 0.008 0.000 1.007 317 D CA 1.641 55.644 54.000 0.005 0.000 0.855 317 D CB 0.098 40.887 40.800 -0.018 0.000 0.979 317 D HN 0.286 nan 8.370 nan 0.000 0.452 318 K N 0.721 121.133 120.400 0.021 0.000 2.592 318 K HA 0.354 4.674 4.320 0.001 0.000 0.212 318 K C -2.485 174.108 176.600 -0.011 0.000 1.013 318 K CA -1.654 54.635 56.287 0.004 0.000 1.034 318 K CB 2.386 34.887 32.500 0.002 0.000 1.292 318 K HN 0.167 nan 8.250 nan 0.000 0.521 319 P HA 0.227 nan 4.420 nan 0.000 0.278 319 P C -2.587 174.687 177.300 -0.044 0.000 1.238 319 P CA -1.668 61.410 63.100 -0.037 0.000 0.794 319 P CB -0.042 31.644 31.700 -0.023 0.000 0.955 320 P HA 0.014 nan 4.420 nan 0.000 0.264 320 P C -0.141 177.136 177.300 -0.037 0.000 1.183 320 P CA 0.657 63.717 63.100 -0.068 0.000 0.763 320 P CB -0.269 31.376 31.700 -0.092 0.000 0.807 321 T N 2.488 117.024 114.554 -0.029 0.000 2.870 321 T HA 0.183 4.533 4.350 0.001 0.000 0.300 321 T C 0.287 174.988 174.700 0.002 0.000 0.989 321 T CA -0.194 61.901 62.100 -0.007 0.000 1.139 321 T CB 0.170 69.037 68.868 -0.001 0.000 0.920 321 T HN 0.043 nan 8.240 nan 0.000 0.537 322 V N 3.171 123.095 119.914 0.016 0.000 2.347 322 V HA 0.535 4.656 4.120 0.001 0.000 0.280 322 V C 0.489 176.610 176.094 0.044 0.000 1.021 322 V CA -1.093 61.224 62.300 0.028 0.000 0.847 322 V CB 0.963 32.804 31.823 0.029 0.000 0.990 322 V HN 1.085 nan 8.190 nan 0.000 0.444 323 A N 3.537 126.393 122.820 0.060 0.000 2.347 323 A HA 0.326 4.647 4.320 0.001 0.000 0.287 323 A C 1.124 178.775 177.584 0.112 0.000 1.199 323 A CA -0.169 51.932 52.037 0.106 0.000 0.851 323 A CB 0.215 19.313 19.000 0.163 0.000 1.118 323 A HN 0.973 nan 8.150 nan 0.000 0.525 324 E N 2.201 122.455 120.200 0.091 0.000 2.112 324 E HA -0.051 4.300 4.350 0.001 0.000 0.190 324 E C 0.207 176.856 176.600 0.082 0.000 0.979 324 E CA 1.011 57.454 56.400 0.072 0.000 0.814 324 E CB 0.178 29.908 29.700 0.050 0.000 0.762 324 E HN 0.850 nan 8.360 nan 0.000 0.460 325 E N -1.219 119.044 120.200 0.105 0.000 2.446 325 E HA 0.427 4.777 4.350 0.001 0.000 0.276 325 E C -1.282 175.445 176.600 0.212 0.000 0.969 325 E CA -0.823 55.633 56.400 0.093 0.000 0.800 325 E CB 1.947 31.668 29.700 0.034 0.000 1.341 325 E HN 0.106 nan 8.360 nan 0.000 0.460 326 F N -1.255 118.746 119.950 0.086 0.000 2.654 326 F HA 0.540 5.068 4.527 0.001 0.000 0.308 326 F C -1.214 174.675 175.800 0.149 0.000 1.108 326 F CA -0.916 57.143 58.000 0.097 0.000 0.957 326 F CB 1.408 40.445 39.000 0.063 0.000 1.309 326 F HN 0.328 nan 8.300 nan 0.000 0.446 327 E N 1.906 122.322 120.200 0.361 0.000 2.202 327 E HA 0.807 5.157 4.350 0.001 0.000 0.272 327 E C -1.493 175.371 176.600 0.440 0.000 0.951 327 E CA -1.148 55.401 56.400 0.249 0.000 0.813 327 E CB 1.908 31.706 29.700 0.164 0.000 1.151 327 E HN 1.079 nan 8.360 nan 0.000 0.398 328 A N 3.816 126.871 122.820 0.392 0.000 2.549 328 A HA 0.472 4.793 4.320 0.001 0.000 0.297 328 A C -1.162 176.611 177.584 0.315 0.000 1.061 328 A CA -0.741 51.593 52.037 0.496 0.000 0.690 328 A CB 1.506 21.049 19.000 0.906 0.000 1.287 328 A HN 0.683 nan 8.150 nan 0.000 0.402 329 R N 1.876 122.515 120.500 0.231 0.000 2.202 329 R HA 0.599 4.939 4.340 0.001 0.000 0.334 329 R C -0.443 175.935 176.300 0.130 0.000 1.036 329 R CA -0.204 55.976 56.100 0.134 0.000 0.878 329 R CB 0.079 30.412 30.300 0.056 0.000 1.067 329 R HN 0.782 nan 8.270 nan 0.000 0.457 330 I N 0.546 121.209 120.570 0.155 0.000 3.067 330 I HA 0.686 4.856 4.170 0.001 0.000 0.312 330 I C -1.497 174.732 176.117 0.187 0.000 1.073 330 I CA -1.167 60.230 61.300 0.161 0.000 1.016 330 I CB 2.088 40.242 38.000 0.257 0.000 1.227 330 I HN 0.554 nan 8.210 nan 0.000 0.456 331 F N 3.328 123.285 119.950 0.011 0.000 2.557 331 F HA 0.605 5.132 4.527 0.001 0.000 0.316 331 F C -1.263 174.565 175.800 0.046 0.000 1.141 331 F CA -0.712 57.294 58.000 0.011 0.000 0.922 331 F CB 1.824 40.814 39.000 -0.017 0.000 1.194 331 F HN 0.265 nan 8.300 nan 0.000 0.443 332 V N 8.093 127.685 119.914 -0.537 0.000 2.372 332 V HA 0.063 4.184 4.120 0.001 0.000 0.261 332 V C 1.229 177.075 176.094 -0.414 0.000 1.055 332 V CA -0.201 61.902 62.300 -0.328 0.000 0.930 332 V CB 0.419 32.083 31.823 -0.265 0.000 1.031 332 V HN 0.751 nan 8.190 nan 0.000 0.479 333 I N 3.411 123.974 120.570 -0.012 0.000 2.193 333 I HA 0.006 4.177 4.170 0.001 0.000 0.240 333 I C 0.573 176.833 176.117 0.238 0.000 1.084 333 I CA 1.401 62.813 61.300 0.186 0.000 1.365 333 I CB -0.169 38.014 38.000 0.304 0.000 1.064 333 I HN 0.744 nan 8.210 nan 0.000 0.410 334 W N 0.804 122.137 121.300 0.055 0.000 3.256 334 W HA 0.505 5.166 4.660 0.001 0.000 0.324 334 W C -1.002 175.587 176.519 0.117 0.000 1.196 334 W CA -0.474 56.910 57.345 0.064 0.000 1.206 334 W CB 0.833 30.328 29.460 0.058 0.000 1.385 334 W HN 0.017 nan 8.180 nan 0.000 0.522 335 H N 6.239 124.610 119.070 -1.165 0.000 3.139 335 H HA 0.184 4.740 4.556 0.001 0.000 0.325 335 H C -2.176 172.487 175.328 -1.109 0.000 1.146 335 H CA -0.967 54.353 56.048 -1.213 0.000 1.351 335 H CB 2.771 32.187 29.762 -0.577 0.000 2.005 335 H HN 0.340 nan 8.280 nan 0.000 0.517 336 P HA 0.008 nan 4.420 nan 0.000 0.236 336 P C 0.342 177.500 177.300 -0.237 0.000 1.177 336 P CA 0.892 63.657 63.100 -0.559 0.000 0.773 336 P CB 0.815 32.264 31.700 -0.418 0.000 0.878 337 S N -1.325 114.346 115.700 -0.049 0.000 4.390 337 S HA 0.606 5.076 4.470 0.001 0.000 0.188 337 S C -0.520 174.035 174.600 -0.074 0.000 1.268 337 S CA -0.135 58.037 58.200 -0.046 0.000 1.105 337 S CB 0.255 63.405 63.200 -0.082 0.000 2.050 337 S HN 0.088 nan 8.310 nan 0.000 0.689 338 A N 0.744 123.443 122.820 -0.200 0.000 2.318 338 A HA 0.791 5.111 4.320 0.001 0.000 0.317 338 A C -0.712 176.581 177.584 -0.485 0.000 1.159 338 A CA -0.685 51.148 52.037 -0.340 0.000 0.799 338 A CB 0.256 18.906 19.000 -0.584 0.000 1.194 338 A HN 0.614 nan 8.150 nan 0.000 0.479 339 I N 3.070 123.321 120.570 -0.531 0.000 2.342 339 I HA 0.355 4.525 4.170 0.001 0.000 0.291 339 I C 0.718 176.689 176.117 -0.243 0.000 1.010 339 I CA 0.117 61.018 61.300 -0.664 0.000 1.308 339 I CB 1.603 39.187 38.000 -0.694 0.000 1.400 339 I HN 0.849 nan 8.210 nan 0.000 0.488 340 T N 2.473 116.930 114.554 -0.162 0.000 2.888 340 T HA 0.470 4.820 4.350 0.001 0.000 0.288 340 T C -0.156 174.548 174.700 0.007 0.000 1.063 340 T CA -0.795 61.284 62.100 -0.035 0.000 1.010 340 T CB 1.545 70.405 68.868 -0.013 0.000 1.214 340 T HN 0.116 nan 8.240 nan 0.000 0.533 341 V N 1.749 121.656 119.914 -0.011 0.000 2.644 341 V HA 0.371 4.491 4.120 0.001 0.000 0.305 341 V C 1.813 177.917 176.094 0.017 0.000 1.053 341 V CA 2.027 64.316 62.300 -0.019 0.000 1.186 341 V CB -0.049 31.754 31.823 -0.033 0.000 0.895 341 V HN 1.551 nan 8.190 nan 0.000 0.490 342 G N 3.903 112.717 108.800 0.024 0.000 2.259 342 G HA2 -0.277 3.684 3.960 0.001 0.000 0.217 342 G HA3 -0.277 3.684 3.960 0.001 0.000 0.217 342 G C 0.053 175.009 174.900 0.093 0.000 1.001 342 G CA 0.121 45.246 45.100 0.042 0.000 0.627 342 G HN 0.940 nan 8.290 nan 0.000 0.501 343 Y N 2.749 123.044 120.300 -0.007 0.000 2.610 343 Y HA 0.469 5.019 4.550 0.001 0.000 0.332 343 Y C 0.226 176.168 175.900 0.070 0.000 1.201 343 Y CA 1.244 59.361 58.100 0.027 0.000 1.465 343 Y CB 0.965 39.429 38.460 0.007 0.000 1.283 343 Y HN 0.057 nan 8.280 nan 0.000 0.563 344 T N 9.012 123.301 114.554 -0.442 0.000 3.317 344 T HA 0.259 4.609 4.350 0.001 0.000 0.361 344 T C -2.622 171.835 174.700 -0.405 0.000 1.499 344 T CA -1.050 60.871 62.100 -0.298 0.000 1.529 344 T CB 0.418 69.213 68.868 -0.122 0.000 0.997 344 T HN 0.481 nan 8.240 nan 0.000 0.624 345 P HA 0.370 nan 4.420 nan 0.000 0.279 345 P C -0.057 177.187 177.300 -0.094 0.000 1.282 345 P CA -0.532 62.426 63.100 -0.237 0.000 0.788 345 P CB 0.899 32.565 31.700 -0.056 0.000 1.139 346 V N 0.512 120.414 119.914 -0.021 0.000 2.567 346 V HA 0.368 4.488 4.120 0.001 0.000 0.289 346 V C -0.347 175.712 176.094 -0.059 0.000 1.049 346 V CA -0.730 61.522 62.300 -0.079 0.000 0.969 346 V CB 0.343 32.095 31.823 -0.118 0.000 0.995 346 V HN 0.206 nan 8.190 nan 0.000 0.471 347 I N 6.377 126.838 120.570 -0.182 0.000 2.321 347 I HA 0.472 4.643 4.170 0.001 0.000 0.291 347 I C 0.008 176.007 176.117 -0.197 0.000 0.998 347 I CA -0.129 61.080 61.300 -0.152 0.000 1.227 347 I CB 0.903 38.703 38.000 -0.333 0.000 1.368 347 I HN 0.691 nan 8.210 nan 0.000 0.466 348 H N 6.039 125.127 119.070 0.029 0.000 2.541 348 H HA 0.589 5.145 4.556 0.001 0.000 0.316 348 H C -0.671 174.655 175.328 -0.003 0.000 1.043 348 H CA -0.446 55.601 56.048 -0.002 0.000 1.232 348 H CB 2.076 31.864 29.762 0.044 0.000 1.406 348 H HN 0.338 nan 8.280 nan 0.000 0.469 349 V N 0.897 120.757 119.914 -0.092 0.000 2.971 349 V HA 0.209 4.329 4.120 0.001 0.000 0.309 349 V C 0.349 176.152 176.094 -0.485 0.000 1.130 349 V CA -1.188 61.011 62.300 -0.169 0.000 0.964 349 V CB 1.694 33.374 31.823 -0.238 0.000 1.029 349 V HN 1.162 nan 8.190 nan 0.000 0.427 350 H N 1.795 120.911 119.070 0.078 0.000 1.452 350 H HA -0.346 4.210 4.556 0.001 0.000 0.090 350 H C 1.216 176.590 175.328 0.077 0.000 0.957 350 H CA 2.001 58.088 56.048 0.066 0.000 1.901 350 H CB -1.801 27.984 29.762 0.039 0.000 2.257 350 H HN 1.192 nan 8.280 nan 0.000 0.961 351 T N -1.532 113.180 114.554 0.262 0.000 3.219 351 T HA 0.672 5.023 4.350 0.001 0.000 0.249 351 T C 0.727 175.451 174.700 0.040 0.000 1.099 351 T CA 0.066 62.258 62.100 0.154 0.000 0.988 351 T CB -0.325 68.655 68.868 0.188 0.000 0.999 351 T HN 0.877 nan 8.240 nan 0.000 0.550 352 A N 1.379 124.085 122.820 -0.190 0.000 2.299 352 A HA 0.803 5.124 4.320 0.001 0.000 0.332 352 A C 0.001 177.467 177.584 -0.196 0.000 1.131 352 A CA -0.848 51.081 52.037 -0.180 0.000 0.844 352 A CB 1.219 20.085 19.000 -0.224 0.000 1.251 352 A HN 0.666 nan 8.150 nan 0.000 0.486 353 S N -0.287 115.297 115.700 -0.194 0.000 2.680 353 S HA 0.576 5.047 4.470 0.001 0.000 0.262 353 S C -1.217 173.227 174.600 -0.259 0.000 1.138 353 S CA -0.525 57.461 58.200 -0.356 0.000 1.072 353 S CB 0.638 63.565 63.200 -0.455 0.000 1.097 353 S HN 0.935 nan 8.310 nan 0.000 0.468 354 V N 2.292 122.057 119.914 -0.248 0.000 2.623 354 V HA 0.519 4.640 4.120 0.001 0.000 0.304 354 V C 0.145 176.150 176.094 -0.148 0.000 1.054 354 V CA -0.701 61.507 62.300 -0.153 0.000 0.882 354 V CB 2.162 33.922 31.823 -0.104 0.000 1.002 354 V HN 0.950 nan 8.190 nan 0.000 0.424 355 S N 2.848 118.483 115.700 -0.108 0.000 2.572 355 S HA 0.493 4.963 4.470 0.001 0.000 0.279 355 S C 0.101 174.661 174.600 -0.067 0.000 1.341 355 S CA -0.338 57.807 58.200 -0.092 0.000 1.043 355 S CB 0.772 63.931 63.200 -0.069 0.000 0.887 355 S HN 0.771 nan 8.310 nan 0.000 0.516 356 S N 1.224 116.889 115.700 -0.059 0.000 2.575 356 S HA 0.397 4.867 4.470 0.001 0.000 0.278 356 S C -0.510 174.159 174.600 0.115 0.000 1.139 356 S CA -0.827 57.377 58.200 0.006 0.000 0.954 356 S CB 1.572 64.720 63.200 -0.088 0.000 1.054 356 S HN 0.656 nan 8.310 nan 0.000 0.483 357 R N 2.789 123.344 120.500 0.091 0.000 2.265 357 R HA 0.402 4.742 4.340 0.001 0.000 0.314 357 R C -0.478 175.845 176.300 0.038 0.000 1.053 357 R CA -0.438 55.695 56.100 0.056 0.000 0.931 357 R CB 0.257 30.561 30.300 0.007 0.000 1.024 357 R HN 0.635 nan 8.270 nan 0.000 0.457 358 I N 7.586 128.136 120.570 -0.032 0.000 2.664 358 I HA -0.077 4.094 4.170 0.001 0.000 0.284 358 I C 1.496 177.510 176.117 -0.172 0.000 1.154 358 I CA 0.503 61.634 61.300 -0.282 0.000 1.402 358 I CB 0.562 38.426 38.000 -0.227 0.000 1.395 358 I HN 0.733 nan 8.210 nan 0.000 0.545 359 I N 2.340 122.788 120.570 -0.205 0.000 4.057 359 I HA 0.396 4.566 4.170 0.001 0.000 0.334 359 I C 0.447 176.492 176.117 -0.121 0.000 1.308 359 I CA 0.182 61.408 61.300 -0.123 0.000 1.125 359 I CB 0.375 38.318 38.000 -0.096 0.000 1.034 359 I HN 0.570 nan 8.210 nan 0.000 0.401 360 E N 1.611 121.710 120.200 -0.168 0.000 2.381 360 E HA 0.439 4.789 4.350 0.001 0.000 0.286 360 E C -1.528 174.976 176.600 -0.160 0.000 0.960 360 E CA -0.647 55.674 56.400 -0.131 0.000 0.793 360 E CB 2.496 32.135 29.700 -0.101 0.000 1.225 360 E HN 0.260 nan 8.360 nan 0.000 0.420 361 I N 5.746 126.243 120.570 -0.120 0.000 2.310 361 I HA 0.165 4.335 4.170 0.001 0.000 0.287 361 I C 1.291 177.356 176.117 -0.085 0.000 1.073 361 I CA -0.403 60.828 61.300 -0.115 0.000 1.216 361 I CB 0.714 38.651 38.000 -0.105 0.000 1.415 361 I HN 0.402 nan 8.210 nan 0.000 0.480 362 K N 4.461 124.815 120.400 -0.076 0.000 2.026 362 K HA 0.069 4.389 4.320 0.001 0.000 0.208 362 K C 0.695 177.267 176.600 -0.047 0.000 1.048 362 K CA 0.877 57.133 56.287 -0.052 0.000 0.929 362 K CB 0.035 32.513 32.500 -0.037 0.000 0.713 362 K HN 0.638 nan 8.250 nan 0.000 0.439 363 A N 0.979 123.771 122.820 -0.048 0.000 2.566 363 A HA 0.340 4.661 4.320 0.001 0.000 0.297 363 A C -1.264 176.288 177.584 -0.052 0.000 1.059 363 A CA -0.806 51.204 52.037 -0.046 0.000 0.691 363 A CB 1.475 20.457 19.000 -0.029 0.000 1.282 363 A HN -0.013 nan 8.150 nan 0.000 0.401 364 K N 1.842 122.201 120.400 -0.068 0.000 2.249 364 K HA 0.587 4.907 4.320 0.001 0.000 0.280 364 K C -1.015 175.559 176.600 -0.044 0.000 1.033 364 K CA -0.165 56.079 56.287 -0.073 0.000 0.946 364 K CB 0.451 32.885 32.500 -0.111 0.000 1.005 364 K HN 0.656 nan 8.250 nan 0.000 0.469 365 L N 2.376 123.584 121.223 -0.024 0.000 2.334 365 L HA 0.244 4.584 4.340 0.001 0.000 0.273 365 L C 0.448 177.317 176.870 -0.002 0.000 1.013 365 L CA -0.955 53.881 54.840 -0.006 0.000 0.816 365 L CB 1.483 43.549 42.059 0.012 0.000 1.278 365 L HN 0.677 nan 8.230 nan 0.000 0.431 366 D N 4.015 124.414 120.400 -0.002 0.000 2.533 366 D HA -0.014 4.627 4.640 0.001 0.000 0.236 366 D C -1.582 174.731 176.300 0.021 0.000 1.137 366 D CA -0.856 53.146 54.000 0.003 0.000 0.867 366 D CB 1.619 42.418 40.800 -0.000 0.000 1.170 366 D HN 0.325 nan 8.370 nan 0.000 0.474 367 P HA -0.059 nan 4.420 nan 0.000 0.226 367 P C 0.607 177.929 177.300 0.036 0.000 1.153 367 P CA 0.934 64.074 63.100 0.067 0.000 0.777 367 P CB 0.565 32.315 31.700 0.084 0.000 0.794 368 K N -0.467 119.943 120.400 0.017 0.000 2.216 368 K HA 0.058 4.379 4.320 0.001 0.000 0.207 368 K C 1.929 178.525 176.600 -0.005 0.000 1.041 368 K CA 1.551 57.839 56.287 0.002 0.000 0.966 368 K CB -0.202 32.299 32.500 0.003 0.000 0.955 368 K HN 0.105 nan 8.250 nan 0.000 0.468 369 T N -2.627 111.925 114.554 -0.002 0.000 3.040 369 T HA 0.228 4.579 4.350 0.001 0.000 0.250 369 T C 1.328 176.026 174.700 -0.004 0.000 1.058 369 T CA 0.356 62.453 62.100 -0.005 0.000 0.988 369 T CB 0.802 69.668 68.868 -0.004 0.000 0.993 369 T HN 0.359 nan 8.240 nan 0.000 0.519 370 G N 1.835 110.635 108.800 -0.000 0.000 2.179 370 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 370 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 370 G C -0.122 174.779 174.900 0.001 0.000 0.977 370 G CA 0.083 45.184 45.100 0.002 0.000 0.641 370 G HN 0.789 nan 8.290 nan 0.000 0.533 371 Q N 0.201 120.001 119.800 -0.001 0.000 2.340 371 Q HA 0.615 4.955 4.340 0.001 0.000 0.249 371 Q C 0.489 176.485 176.000 -0.006 0.000 0.957 371 Q CA -0.715 55.087 55.803 -0.003 0.000 0.882 371 Q CB 1.694 30.429 28.738 -0.004 0.000 1.235 371 Q HN 0.196 nan 8.270 nan 0.000 0.439 372 V N 3.091 123.000 119.914 -0.007 0.000 2.540 372 V HA -0.079 4.041 4.120 0.001 0.000 0.297 372 V C 0.658 176.740 176.094 -0.019 0.000 1.024 372 V CA 0.344 62.636 62.300 -0.013 0.000 1.105 372 V CB 0.630 32.446 31.823 -0.013 0.000 0.938 372 V HN 0.816 nan 8.190 nan 0.000 0.482 373 V N 3.675 123.573 119.914 -0.027 0.000 3.455 373 V HA 0.263 4.384 4.120 0.001 0.000 0.250 373 V C 0.616 176.685 176.094 -0.042 0.000 1.230 373 V CA 0.588 62.869 62.300 -0.032 0.000 1.105 373 V CB 0.474 32.276 31.823 -0.035 0.000 0.850 373 V HN 0.936 nan 8.190 nan 0.000 0.461 374 E N 0.284 120.454 120.200 -0.050 0.000 2.321 374 E HA 0.350 4.700 4.350 0.001 0.000 0.281 374 E C -1.365 175.203 176.600 -0.055 0.000 0.910 374 E CA -0.446 55.919 56.400 -0.058 0.000 0.770 374 E CB 1.751 31.402 29.700 -0.082 0.000 1.225 374 E HN 0.359 nan 8.360 nan 0.000 0.417 375 Q N 2.703 122.475 119.800 -0.046 0.000 2.241 375 Q HA 0.353 4.694 4.340 0.001 0.000 0.254 375 Q C -0.450 175.521 176.000 -0.049 0.000 0.917 375 Q CA -0.782 54.995 55.803 -0.043 0.000 0.919 375 Q CB 0.958 29.677 28.738 -0.032 0.000 1.237 375 Q HN 0.499 nan 8.270 nan 0.000 0.434 376 N N 1.222 119.890 118.700 -0.053 0.000 2.705 376 N HA -0.116 4.625 4.740 0.001 0.000 0.255 376 N C -2.442 173.031 175.510 -0.062 0.000 1.008 376 N CA 0.366 53.383 53.050 -0.054 0.000 0.742 376 N CB -1.116 37.346 38.487 -0.041 0.000 0.906 376 N HN 0.526 nan 8.380 nan 0.000 0.541 377 P HA -0.029 nan 4.420 nan 0.000 0.269 377 P C 0.937 178.182 177.300 -0.091 0.000 1.209 377 P CA -0.000 63.028 63.100 -0.120 0.000 0.776 377 P CB 0.872 32.458 31.700 -0.189 0.000 0.876 378 Q N 1.604 121.370 119.800 -0.056 0.000 2.112 378 Q HA -0.143 4.197 4.340 0.001 0.000 0.206 378 Q C 0.153 176.237 176.000 0.140 0.000 0.987 378 Q CA 1.526 57.366 55.803 0.063 0.000 0.858 378 Q CB -0.109 28.732 28.738 0.172 0.000 0.905 378 Q HN 0.625 nan 8.270 nan 0.000 0.420 379 F N -2.997 116.896 119.950 -0.096 0.000 2.817 379 F HA 0.593 5.121 4.527 0.001 0.000 0.317 379 F C -2.001 173.713 175.800 -0.144 0.000 1.168 379 F CA -1.476 56.444 58.000 -0.132 0.000 0.911 379 F CB 0.938 39.852 39.000 -0.143 0.000 1.337 379 F HN -0.256 nan 8.300 nan 0.000 0.464 380 L N 1.770 122.976 121.223 -0.028 0.000 2.354 380 L HA 0.677 5.017 4.340 0.001 0.000 0.264 380 L C -1.024 175.835 176.870 -0.017 0.000 1.008 380 L CA -0.951 53.796 54.840 -0.154 0.000 0.819 380 L CB 2.492 44.450 42.059 -0.169 0.000 1.339 380 L HN 0.879 nan 8.230 nan 0.000 0.420 381 K N 0.827 121.184 120.400 -0.072 0.000 2.444 381 K HA 0.862 5.182 4.320 0.001 0.000 0.252 381 K C -0.865 175.646 176.600 -0.148 0.000 0.993 381 K CA -0.922 55.328 56.287 -0.062 0.000 0.847 381 K CB 2.014 34.553 32.500 0.065 0.000 1.340 381 K HN 0.503 nan 8.250 nan 0.000 0.446 382 A N 0.546 123.278 122.820 -0.147 0.000 2.524 382 A HA 0.396 4.717 4.320 0.001 0.000 0.250 382 A C 0.391 177.901 177.584 -0.123 0.000 1.078 382 A CA 0.406 52.344 52.037 -0.166 0.000 0.761 382 A CB -0.535 18.415 19.000 -0.084 0.000 1.012 382 A HN 0.772 nan 8.150 nan 0.000 0.500 383 G N 3.031 111.727 108.800 -0.173 0.000 3.302 383 G HA2 0.484 4.444 3.960 0.001 0.000 0.338 383 G HA3 0.484 4.444 3.960 0.001 0.000 0.338 383 G C -0.858 173.790 174.900 -0.419 0.000 1.405 383 G CA -0.429 44.391 45.100 -0.466 0.000 1.090 383 G HN 0.665 nan 8.290 nan 0.000 0.482 384 D N 1.004 121.191 120.400 -0.356 0.000 2.313 384 D HA 0.563 5.203 4.640 0.001 0.000 0.247 384 D C 0.274 176.461 176.300 -0.189 0.000 1.094 384 D CA 0.156 54.031 54.000 -0.208 0.000 0.925 384 D CB 2.120 42.812 40.800 -0.180 0.000 1.188 384 D HN 0.466 nan 8.370 nan 0.000 0.430 385 A N 0.357 123.175 122.820 -0.002 0.000 2.330 385 A HA 0.768 5.089 4.320 0.001 0.000 0.327 385 A C -0.684 176.915 177.584 0.024 0.000 1.155 385 A CA -0.379 51.719 52.037 0.101 0.000 0.803 385 A CB 1.183 20.294 19.000 0.185 0.000 1.208 385 A HN 0.573 nan 8.150 nan 0.000 0.477 386 A N 1.777 124.616 122.820 0.032 0.000 2.593 386 A HA 0.749 5.069 4.320 0.001 0.000 0.290 386 A C -1.319 176.285 177.584 0.034 0.000 1.126 386 A CA -0.476 51.564 52.037 0.005 0.000 0.695 386 A CB 0.932 19.911 19.000 -0.036 0.000 1.290 386 A HN 0.649 nan 8.150 nan 0.000 0.414 387 I N 1.833 122.411 120.570 0.013 0.000 2.354 387 I HA 0.545 4.716 4.170 0.001 0.000 0.292 387 I C -0.020 176.087 176.117 -0.016 0.000 0.989 387 I CA -0.445 60.872 61.300 0.029 0.000 1.188 387 I CB 0.782 38.795 38.000 0.022 0.000 1.342 387 I HN 0.687 nan 8.210 nan 0.000 0.457 388 V N 4.917 124.818 119.914 -0.022 0.000 3.102 388 V HA 0.684 4.805 4.120 0.001 0.000 0.312 388 V C -0.457 175.499 176.094 -0.230 0.000 1.135 388 V CA -1.051 61.142 62.300 -0.179 0.000 1.022 388 V CB 2.734 34.352 31.823 -0.342 0.000 1.056 388 V HN 0.697 nan 8.190 nan 0.000 0.436 389 R N 1.547 121.843 120.500 -0.340 0.000 2.514 389 R HA 0.680 5.020 4.340 0.001 0.000 0.301 389 R C -1.703 174.272 176.300 -0.542 0.000 0.962 389 R CA -0.300 55.610 56.100 -0.317 0.000 0.882 389 R CB 2.011 32.207 30.300 -0.173 0.000 1.143 389 R HN 0.754 nan 8.270 nan 0.000 0.452 390 F N 0.958 120.602 119.950 -0.511 0.000 2.546 390 F HA 0.392 4.920 4.527 0.001 0.000 0.320 390 F C 0.357 175.887 175.800 -0.450 0.000 1.076 390 F CA -0.724 56.909 58.000 -0.611 0.000 0.928 390 F CB 2.101 40.340 39.000 -1.269 0.000 1.189 390 F HN 0.097 nan 8.300 nan 0.000 0.465 391 K N 4.496 124.875 120.400 -0.035 0.000 2.521 391 K HA 0.416 4.736 4.320 0.001 0.000 0.248 391 K C -2.827 173.790 176.600 0.027 0.000 0.978 391 K CA -2.090 54.191 56.287 -0.010 0.000 0.947 391 K CB 1.337 33.828 32.500 -0.015 0.000 1.165 391 K HN 0.138 nan 8.250 nan 0.000 0.445 392 P HA -0.092 nan 4.420 nan 0.000 0.265 392 P C 0.484 177.798 177.300 0.024 0.000 1.187 392 P CA -0.155 62.975 63.100 0.050 0.000 0.766 392 P CB 0.948 32.698 31.700 0.084 0.000 0.820 393 V N 2.678 122.595 119.914 0.005 0.000 2.878 393 V HA -0.026 4.094 4.120 0.001 0.000 0.250 393 V C 0.971 177.064 176.094 -0.001 0.000 1.075 393 V CA 1.682 63.982 62.300 -0.001 0.000 1.096 393 V CB -0.430 31.386 31.823 -0.012 0.000 0.724 393 V HN 0.534 nan 8.190 nan 0.000 0.467 394 K N -0.239 120.160 120.400 -0.002 0.000 2.352 394 K HA 0.470 4.791 4.320 0.001 0.000 0.240 394 K C -2.752 173.855 176.600 0.011 0.000 1.017 394 K CA -2.028 54.260 56.287 0.001 0.000 0.851 394 K CB 1.379 33.874 32.500 -0.008 0.000 1.261 394 K HN -0.116 nan 8.250 nan 0.000 0.451 395 P HA 0.095 nan 4.420 nan 0.000 0.269 395 P C -1.363 175.952 177.300 0.025 0.000 1.209 395 P CA -0.250 62.865 63.100 0.026 0.000 0.776 395 P CB 0.437 32.152 31.700 0.025 0.000 0.876 396 L N 3.634 124.877 121.223 0.034 0.000 2.505 396 L HA 0.364 4.704 4.340 0.001 0.000 0.266 396 L C -1.332 175.563 176.870 0.042 0.000 0.954 396 L CA -0.680 54.177 54.840 0.028 0.000 0.852 396 L CB 2.099 44.158 42.059 0.001 0.000 1.282 396 L HN 0.009 nan 8.230 nan 0.000 0.403 397 V N 5.727 125.691 119.914 0.083 0.000 2.427 397 V HA 0.571 4.692 4.120 0.001 0.000 0.268 397 V C 0.107 176.263 176.094 0.103 0.000 1.046 397 V CA 0.333 62.675 62.300 0.070 0.000 0.970 397 V CB 1.051 32.890 31.823 0.026 0.000 1.001 397 V HN 0.699 nan 8.190 nan 0.000 0.476 398 V N 2.920 122.828 119.914 -0.010 0.000 3.130 398 V HA 0.977 5.098 4.120 0.001 0.000 0.310 398 V C -1.098 174.964 176.094 -0.053 0.000 1.158 398 V CA -0.788 61.468 62.300 -0.073 0.000 1.029 398 V CB 2.580 34.199 31.823 -0.340 0.000 1.057 398 V HN 0.691 nan 8.190 nan 0.000 0.436 399 E N 0.641 120.818 120.200 -0.037 0.000 2.343 399 E HA 0.454 4.805 4.350 0.001 0.000 0.278 399 E C -1.171 175.446 176.600 0.028 0.000 0.910 399 E CA -0.626 55.769 56.400 -0.008 0.000 0.757 399 E CB 2.212 31.899 29.700 -0.021 0.000 1.218 399 E HN 0.809 nan 8.360 nan 0.000 0.435 400 K N 2.910 123.341 120.400 0.050 0.000 2.448 400 K HA 0.033 4.354 4.320 0.001 0.000 0.278 400 K C 0.713 177.387 176.600 0.123 0.000 1.009 400 K CA 0.045 56.396 56.287 0.105 0.000 0.995 400 K CB 0.325 32.881 32.500 0.094 0.000 0.917 400 K HN 0.518 nan 8.250 nan 0.000 0.481 401 F N 2.902 122.884 119.950 0.053 0.000 2.126 401 F HA -0.278 4.250 4.527 0.001 0.000 0.299 401 F C 2.367 178.187 175.800 0.033 0.000 1.096 401 F CA 2.211 60.240 58.000 0.048 0.000 1.255 401 F CB -0.179 38.857 39.000 0.061 0.000 0.997 401 F HN 0.649 nan 8.300 nan 0.000 0.479 402 S N -1.021 114.740 115.700 0.103 0.000 2.447 402 S HA -0.136 4.334 4.470 0.001 0.000 0.233 402 S C 1.690 176.245 174.600 -0.075 0.000 1.006 402 S CA 1.212 59.414 58.200 0.003 0.000 0.957 402 S CB -0.508 62.750 63.200 0.096 0.000 0.773 402 S HN 0.655 nan 8.310 nan 0.000 0.507 403 E N 0.631 120.796 120.200 -0.059 0.000 2.057 403 E HA 0.317 4.668 4.350 0.001 0.000 0.191 403 E C 0.068 176.606 176.600 -0.104 0.000 0.959 403 E CA 0.596 56.959 56.400 -0.062 0.000 0.828 403 E CB 0.182 29.867 29.700 -0.025 0.000 0.800 403 E HN 0.480 nan 8.360 nan 0.000 0.460 404 I N 2.452 122.957 120.570 -0.109 0.000 2.563 404 I HA 0.141 4.311 4.170 0.001 0.000 0.276 404 I C -2.059 173.966 176.117 -0.153 0.000 1.074 404 I CA -1.606 59.621 61.300 -0.121 0.000 1.124 404 I CB 1.903 39.856 38.000 -0.079 0.000 1.225 404 I HN -0.038 nan 8.210 nan 0.000 0.482 405 P HA -0.217 nan 4.420 nan 0.000 0.216 405 P C 1.156 178.419 177.300 -0.061 0.000 1.150 405 P CA 1.371 64.209 63.100 -0.436 0.000 0.837 405 P CB 0.119 31.344 31.700 -0.791 0.000 0.786 406 Q N -0.425 119.352 119.800 -0.038 0.000 2.437 406 Q HA -0.032 4.308 4.340 0.001 0.000 0.210 406 Q C 1.571 177.633 176.000 0.102 0.000 0.972 406 Q CA 0.915 56.747 55.803 0.048 0.000 0.903 406 Q CB -0.636 28.117 28.738 0.026 0.000 0.967 406 Q HN 0.370 nan 8.270 nan 0.000 0.486 407 L N -0.062 121.208 121.223 0.078 0.000 2.910 407 L HA 0.390 4.730 4.340 0.001 0.000 0.252 407 L C 0.876 177.828 176.870 0.137 0.000 1.195 407 L CA 0.250 55.169 54.840 0.132 0.000 1.003 407 L CB 0.727 42.790 42.059 0.005 0.000 1.328 407 L HN 0.236 nan 8.230 nan 0.000 0.540 408 G N 0.685 109.589 108.800 0.174 0.000 4.165 408 G HA2 0.159 4.120 3.960 0.001 0.000 0.287 408 G HA3 0.159 4.120 3.960 0.001 0.000 0.287 408 G C 0.183 175.316 174.900 0.389 0.000 1.019 408 G CA -0.348 44.893 45.100 0.234 0.000 0.806 408 G HN 0.224 nan 8.290 nan 0.000 0.447 409 R N -0.158 120.549 120.500 0.345 0.000 2.599 409 R HA 0.814 5.155 4.340 0.001 0.000 0.295 409 R C -1.239 175.214 176.300 0.255 0.000 0.963 409 R CA -0.837 55.417 56.100 0.256 0.000 0.883 409 R CB 1.480 31.922 30.300 0.237 0.000 1.171 409 R HN 0.195 nan 8.270 nan 0.000 0.450 410 F N -0.723 119.259 119.950 0.054 0.000 2.654 410 F HA 0.802 5.329 4.527 0.001 0.000 0.308 410 F C -1.546 174.300 175.800 0.076 0.000 1.108 410 F CA -1.369 56.657 58.000 0.043 0.000 0.957 410 F CB 1.367 40.358 39.000 -0.015 0.000 1.309 410 F HN 0.739 nan 8.300 nan 0.000 0.446 411 A N 3.434 126.390 122.820 0.228 0.000 2.310 411 A HA 0.757 5.077 4.320 0.001 0.000 0.299 411 A C -0.671 177.163 177.584 0.416 0.000 1.147 411 A CA -0.819 51.335 52.037 0.195 0.000 0.818 411 A CB 0.667 19.741 19.000 0.124 0.000 1.096 411 A HN 0.840 nan 8.150 nan 0.000 0.495 412 M N 2.621 122.437 119.600 0.359 0.000 2.113 412 M HA 0.364 4.845 4.480 0.001 0.000 0.352 412 M C -0.126 176.368 176.300 0.322 0.000 1.170 412 M CA 0.346 55.874 55.300 0.379 0.000 1.053 412 M CB 1.028 33.880 32.600 0.421 0.000 1.601 412 M HN 0.661 nan 8.290 nan 0.000 0.459 413 R N 1.626 122.316 120.500 0.316 0.000 2.621 413 R HA 0.553 4.894 4.340 0.001 0.000 0.292 413 R C -1.521 174.924 176.300 0.241 0.000 0.969 413 R CA -0.906 55.362 56.100 0.279 0.000 0.887 413 R CB 2.113 32.565 30.300 0.252 0.000 1.180 413 R HN 0.497 nan 8.270 nan 0.000 0.450 414 D N 2.354 122.910 120.400 0.260 0.000 2.896 414 D HA 0.261 4.901 4.640 0.001 0.000 0.241 414 D C -0.326 176.100 176.300 0.211 0.000 1.188 414 D CA -0.678 53.453 54.000 0.219 0.000 0.879 414 D CB 1.283 42.257 40.800 0.290 0.000 1.553 414 D HN 0.424 nan 8.370 nan 0.000 0.515 415 M N 3.248 122.935 119.600 0.145 0.000 2.503 415 M HA -0.257 4.223 4.480 0.001 0.000 0.208 415 M C 0.091 176.454 176.300 0.104 0.000 0.434 415 M CA 1.094 56.468 55.300 0.123 0.000 0.551 415 M CB -1.948 30.746 32.600 0.157 0.000 2.025 415 M HN 0.789 nan 8.290 nan 0.000 0.827 416 N N -1.328 117.418 118.700 0.078 0.000 2.778 416 N HA -0.221 4.519 4.740 0.001 0.000 0.249 416 N C -0.780 174.743 175.510 0.023 0.000 1.069 416 N CA 1.182 54.252 53.050 0.033 0.000 0.831 416 N CB -0.037 38.445 38.487 -0.008 0.000 1.142 416 N HN 0.530 nan 8.380 nan 0.000 0.573 417 R N -0.047 120.508 120.500 0.091 0.000 2.803 417 R HA 0.378 4.718 4.340 0.001 0.000 0.276 417 R C -0.641 175.763 176.300 0.173 0.000 0.978 417 R CA -0.394 55.753 56.100 0.079 0.000 0.939 417 R CB 1.413 31.778 30.300 0.109 0.000 1.179 417 R HN -0.064 nan 8.270 nan 0.000 0.472 418 T N 1.548 116.188 114.554 0.144 0.000 2.723 418 T HA 0.144 4.494 4.350 0.001 0.000 0.297 418 T C 1.349 176.236 174.700 0.311 0.000 0.925 418 T CA -0.141 62.075 62.100 0.193 0.000 1.030 418 T CB 0.800 69.749 68.868 0.135 0.000 0.905 418 T HN 0.191 nan 8.240 nan 0.000 0.502 419 V N 2.831 122.954 119.914 0.347 0.000 2.685 419 V HA 0.380 4.500 4.120 0.001 0.000 0.244 419 V C 1.301 177.571 176.094 0.294 0.000 1.054 419 V CA 0.975 63.509 62.300 0.391 0.000 1.076 419 V CB 0.054 32.136 31.823 0.431 0.000 0.725 419 V HN 0.953 nan 8.190 nan 0.000 0.467 420 G N -0.184 108.778 108.800 0.269 0.000 2.646 420 G HA2 0.660 4.621 3.960 0.001 0.000 0.291 420 G HA3 0.660 4.621 3.960 0.001 0.000 0.291 420 G C -1.601 173.399 174.900 0.167 0.000 1.445 420 G CA -0.465 44.768 45.100 0.223 0.000 0.814 420 G HN 0.255 nan 8.290 nan 0.000 0.495 421 I N -1.802 118.827 120.570 0.098 0.000 2.828 421 I HA 1.012 5.183 4.170 0.001 0.000 0.302 421 I C 0.084 176.030 176.117 -0.284 0.000 1.101 421 I CA -1.209 60.029 61.300 -0.104 0.000 1.031 421 I CB 2.476 40.452 38.000 -0.040 0.000 1.231 421 I HN 1.017 nan 8.210 nan 0.000 0.427 422 G N 3.766 112.090 108.800 -0.793 0.000 2.623 422 G HA2 0.700 4.660 3.960 0.001 0.000 0.290 422 G HA3 0.700 4.660 3.960 0.001 0.000 0.290 422 G C -1.510 172.963 174.900 -0.711 0.000 1.437 422 G CA -0.896 43.734 45.100 -0.782 0.000 0.798 422 G HN 1.009 nan 8.290 nan 0.000 0.488 423 I N -1.688 118.757 120.570 -0.207 0.000 2.689 423 I HA 0.795 4.966 4.170 0.001 0.000 0.299 423 I C -0.125 176.161 176.117 0.281 0.000 1.059 423 I CA -1.508 59.772 61.300 -0.034 0.000 1.055 423 I CB 2.253 39.999 38.000 -0.422 0.000 1.243 423 I HN 0.522 nan 8.210 nan 0.000 0.425 424 V N 2.701 122.830 119.914 0.358 0.000 2.432 424 V HA 0.404 4.524 4.120 0.001 0.000 0.271 424 V C 0.885 177.144 176.094 0.275 0.000 1.046 424 V CA 0.772 63.278 62.300 0.344 0.000 0.945 424 V CB 0.937 32.858 31.823 0.164 0.000 0.992 424 V HN 1.054 nan 8.190 nan 0.000 0.471 425 T N 0.982 115.692 114.554 0.260 0.000 3.014 425 T HA 0.280 4.630 4.350 0.001 0.000 0.250 425 T C 0.294 175.096 174.700 0.170 0.000 1.060 425 T CA 0.551 62.767 62.100 0.193 0.000 1.040 425 T CB 0.015 68.976 68.868 0.155 0.000 0.971 425 T HN 0.748 nan 8.240 nan 0.000 0.497 426 D N -0.251 120.267 120.400 0.197 0.000 2.706 426 D HA 0.498 5.139 4.640 0.001 0.000 0.225 426 D C -1.846 174.571 176.300 0.195 0.000 1.241 426 D CA -0.463 53.633 54.000 0.161 0.000 0.784 426 D CB 2.513 43.390 40.800 0.129 0.000 1.521 426 D HN 0.005 nan 8.370 nan 0.000 0.461 427 V N 2.656 122.658 119.914 0.148 0.000 2.638 427 V HA 0.416 4.536 4.120 0.001 0.000 0.306 427 V C -0.184 175.979 176.094 0.114 0.000 1.052 427 V CA -0.924 61.469 62.300 0.155 0.000 0.885 427 V CB 1.982 33.869 31.823 0.106 0.000 0.999 427 V HN 0.488 nan 8.190 nan 0.000 0.424 428 K N 6.301 126.773 120.400 0.120 0.000 2.257 428 K HA 0.432 4.752 4.320 0.001 0.000 0.270 428 K C -2.636 174.007 176.600 0.072 0.000 1.098 428 K CA -1.669 54.666 56.287 0.081 0.000 0.943 428 K CB 1.000 33.541 32.500 0.069 0.000 1.316 428 K HN 0.349 nan 8.250 nan 0.000 0.447 429 P HA 0.019 nan 4.420 nan 0.000 0.271 429 P C -0.897 176.427 177.300 0.040 0.000 1.216 429 P CA -0.193 62.935 63.100 0.046 0.000 0.776 429 P CB 1.285 33.005 31.700 0.034 0.000 0.881 430 A N 2.345 125.187 122.820 0.038 0.000 2.296 430 A HA 0.569 4.890 4.320 0.001 0.000 0.264 430 A C 0.441 178.040 177.584 0.025 0.000 1.097 430 A CA -0.375 51.681 52.037 0.032 0.000 0.811 430 A CB -0.322 18.697 19.000 0.033 0.000 1.072 430 A HN 0.513 nan 8.150 nan 0.000 0.495 431 K N 0.563 120.975 120.400 0.021 0.000 2.297 431 K HA 0.532 4.852 4.320 0.001 0.000 0.286 431 K C 0.020 176.630 176.600 0.017 0.000 1.053 431 K CA -0.014 56.283 56.287 0.018 0.000 0.940 431 K CB -0.371 32.138 32.500 0.016 0.000 1.019 431 K HN 1.724 nan 8.250 nan 0.000 0.475 432 V N 0.912 120.835 119.914 0.016 0.000 2.493 432 V HA 0.196 4.317 4.120 0.001 0.000 0.292 432 V C -0.164 175.939 176.094 0.016 0.000 1.016 432 V CA -0.867 61.442 62.300 0.015 0.000 1.097 432 V CB 0.168 31.998 31.823 0.012 0.000 0.947 432 V HN 0.817 nan 8.190 nan 0.000 0.479 433 D N 3.665 124.076 120.400 0.019 0.000 2.340 433 D HA 0.740 5.381 4.640 0.001 0.000 0.243 433 D C -0.250 176.063 176.300 0.023 0.000 0.988 433 D CA -0.354 53.657 54.000 0.019 0.000 0.959 433 D CB 1.940 42.751 40.800 0.019 0.000 1.226 433 D HN 0.493 nan 8.370 nan 0.000 0.509 434 I N -0.956 119.628 120.570 0.023 0.000 3.279 434 I HA 0.749 4.920 4.170 0.001 0.000 0.315 434 I C 0.339 176.473 176.117 0.029 0.000 1.187 434 I CA -0.789 60.528 61.300 0.028 0.000 0.953 434 I CB 0.850 38.865 38.000 0.024 0.000 1.279 434 I HN 0.548 nan 8.210 nan 0.000 0.465 435 K N 0.000 120.421 120.400 0.036 0.000 2.780 435 K HA 0.000 4.321 4.320 0.001 0.000 0.191 435 K CA 0.000 56.307 56.287 0.034 0.000 0.838 435 K CB 0.000 32.517 32.500 0.029 0.000 1.064 435 K HN 0.000 nan 8.250 nan 0.000 0.543