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 1miv_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPPFQEALGI IQQLKQHGYD AYFVGGAVRD LLLGRPIGDV DIATSALPED DATA SEQUENCE VXAIFPKTID VGSKHGTVVV VHKGKAYEVT TFKTDGXXXX XXXXXSVTFV DATA SEQUENCE RSLEEDLKRR DFTXNAIAXD EYGTIIDPFG GREAIRRRII RTVGEAEKRF DATA SEQUENCE REDALRXXRA VRFVSELGFA LAPDTEQAIV QNAPLLAHIS VERXTXEXEK DATA SEQUENCE LLGGPFAARA LPLLAETGLN AYLPGLAGKE KQLRLAAAYR WPWLAAREER DATA SEQUENCE WALLCHALGV QESRPFLRAW KLPNKVVDEA GAILTALADI PRPEAWTNEQ DATA SEQUENCE LFSAGLERAL SVETVRAAFT GAPPGPWHEK LRRRFASLPI KTKGELAVNG DATA SEQUENCE KDVIEWVGKP AGPWVKEALD AIWRAVVNGE VENEKERIYA WLXERNRTRE DATA SEQUENCE KNC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.707 176.600 0.178 0.000 0.988 2 K CA 0.000 56.370 56.287 0.139 0.000 0.838 2 K CB 0.000 32.601 32.500 0.168 0.000 1.064 3 P HA -0.177 nan 4.420 nan 0.000 0.218 3 P C -1.537 175.808 177.300 0.075 0.000 1.154 3 P CA 2.173 65.328 63.100 0.091 0.000 0.872 3 P CB -0.915 30.821 31.700 0.061 0.000 0.790 4 P HA -0.197 nan 4.420 nan 0.000 0.216 4 P C 1.252 178.413 177.300 -0.232 0.000 1.157 4 P CA 1.533 64.560 63.100 -0.122 0.000 0.880 4 P CB -0.563 30.989 31.700 -0.247 0.000 0.791 5 F N -1.351 118.503 119.950 -0.161 0.000 2.234 5 F HA -0.058 4.470 4.527 0.002 0.000 0.296 5 F C 2.743 178.518 175.800 -0.041 0.000 1.089 5 F CA 0.834 58.637 58.000 -0.329 0.000 1.343 5 F CB -1.277 37.419 39.000 -0.506 0.000 1.040 5 F HN -0.140 nan 8.300 nan 0.000 0.498 6 Q N 1.218 121.147 119.800 0.214 0.000 2.047 6 Q HA -0.281 4.060 4.340 0.002 0.000 0.211 6 Q C 1.893 177.989 176.000 0.159 0.000 1.005 6 Q CA 2.539 58.447 55.803 0.175 0.000 0.866 6 Q CB -0.340 28.475 28.738 0.128 0.000 0.938 6 Q HN 0.514 nan 8.270 nan 0.000 0.414 7 E N -0.625 119.656 120.200 0.135 0.000 2.085 7 E HA -0.183 4.168 4.350 0.002 0.000 0.194 7 E C 1.796 178.507 176.600 0.185 0.000 0.994 7 E CA 1.120 57.614 56.400 0.156 0.000 0.801 7 E CB -0.300 29.494 29.700 0.156 0.000 0.743 7 E HN 0.504 nan 8.360 nan 0.000 0.453 8 A N 0.835 123.700 122.820 0.075 0.000 2.167 8 A HA -0.042 4.279 4.320 0.002 0.000 0.214 8 A C 1.967 179.582 177.584 0.053 0.000 1.151 8 A CA 0.248 52.184 52.037 -0.168 0.000 0.735 8 A CB -0.246 18.432 19.000 -0.537 0.000 0.802 8 A HN 0.114 nan 8.150 nan 0.000 0.467 9 L N 0.405 121.771 121.223 0.239 0.000 2.021 9 L HA -0.196 4.145 4.340 0.002 0.000 0.215 9 L C 2.537 179.397 176.870 -0.016 0.000 1.074 9 L CA 2.114 57.051 54.840 0.162 0.000 0.760 9 L CB -1.402 40.753 42.059 0.160 0.000 0.889 9 L HN 0.400 nan 8.230 nan 0.000 0.433 10 G N -0.323 108.481 108.800 0.007 0.000 2.624 10 G HA2 -0.371 3.590 3.960 0.002 0.000 0.221 10 G HA3 -0.371 3.590 3.960 0.002 0.000 0.221 10 G C 1.677 176.481 174.900 -0.159 0.000 1.169 10 G CA 1.579 46.646 45.100 -0.055 0.000 0.771 10 G HN 0.492 nan 8.290 nan 0.000 0.598 11 I N 0.753 121.129 120.570 -0.323 0.000 2.127 11 I HA -0.203 3.968 4.170 0.002 0.000 0.241 11 I C 2.765 178.845 176.117 -0.061 0.000 1.075 11 I CA 0.938 62.122 61.300 -0.194 0.000 1.334 11 I CB -0.316 37.418 38.000 -0.443 0.000 1.040 11 I HN 0.149 nan 8.210 nan 0.000 0.405 12 I N 0.550 121.006 120.570 -0.190 0.000 2.099 12 I HA -0.341 3.830 4.170 0.002 0.000 0.239 12 I C 2.639 178.662 176.117 -0.156 0.000 1.066 12 I CA 1.872 63.029 61.300 -0.239 0.000 1.324 12 I CB -1.357 36.386 38.000 -0.429 0.000 1.037 12 I HN 0.413 nan 8.210 nan 0.000 0.401 13 Q N 0.313 120.027 119.800 -0.143 0.000 2.062 13 Q HA -0.293 4.048 4.340 0.002 0.000 0.209 13 Q C 2.297 178.257 176.000 -0.068 0.000 0.996 13 Q CA 1.922 57.658 55.803 -0.110 0.000 0.859 13 Q CB -0.280 28.411 28.738 -0.078 0.000 0.920 13 Q HN 0.580 nan 8.270 nan 0.000 0.415 14 Q N 0.202 119.985 119.800 -0.029 0.000 2.061 14 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 14 Q C 2.243 178.263 176.000 0.033 0.000 0.984 14 Q CA 1.153 56.947 55.803 -0.015 0.000 0.846 14 Q CB -0.140 28.581 28.738 -0.028 0.000 0.902 14 Q HN 0.389 nan 8.270 nan 0.000 0.421 15 L N 0.501 121.757 121.223 0.055 0.000 2.131 15 L HA -0.216 4.125 4.340 0.002 0.000 0.210 15 L C 2.447 179.387 176.870 0.117 0.000 1.092 15 L CA 1.168 56.065 54.840 0.095 0.000 0.759 15 L CB -0.258 41.830 42.059 0.047 0.000 0.903 15 L HN 0.128 nan 8.230 nan 0.000 0.435 16 K N -0.361 120.041 120.400 0.003 0.000 2.062 16 K HA -0.177 4.144 4.320 0.002 0.000 0.205 16 K C 2.151 178.729 176.600 -0.038 0.000 1.051 16 K CA 1.212 57.481 56.287 -0.030 0.000 0.941 16 K CB 0.003 32.447 32.500 -0.094 0.000 0.719 16 K HN 0.350 nan 8.250 nan 0.000 0.440 17 Q N -0.517 119.240 119.800 -0.072 0.000 2.226 17 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 17 Q C 1.093 176.951 176.000 -0.236 0.000 0.975 17 Q CA 1.063 56.768 55.803 -0.163 0.000 0.866 17 Q CB 0.074 28.675 28.738 -0.227 0.000 0.915 17 Q HN 0.364 nan 8.270 nan 0.000 0.440 18 H N -1.110 117.939 119.070 -0.036 0.000 2.538 18 H HA 0.183 4.740 4.556 0.002 0.000 0.286 18 H C 0.520 175.723 175.328 -0.208 0.000 1.035 18 H CA 0.684 56.705 56.048 -0.045 0.000 1.169 18 H CB 0.297 30.112 29.762 0.087 0.000 1.417 18 H HN 0.366 nan 8.280 nan 0.000 0.567 19 G N 0.770 109.501 108.800 -0.115 0.000 2.324 19 G HA2 -0.313 3.648 3.960 0.002 0.000 0.292 19 G HA3 -0.313 3.648 3.960 0.002 0.000 0.292 19 G C -0.003 174.664 174.900 -0.389 0.000 1.079 19 G CA 0.436 45.397 45.100 -0.232 0.000 1.026 19 G HN 0.503 nan 8.290 nan 0.000 0.506 20 Y N -0.582 119.695 120.300 -0.038 0.000 2.678 20 Y HA 0.365 4.916 4.550 0.002 0.000 0.274 20 Y C 1.185 177.035 175.900 -0.083 0.000 1.114 20 Y CA 0.548 58.608 58.100 -0.066 0.000 1.274 20 Y CB 0.785 39.191 38.460 -0.089 0.000 1.438 20 Y HN 0.469 nan 8.280 nan 0.000 0.493 21 D N -0.147 120.271 120.400 0.031 0.000 5.791 21 D HA 0.098 4.739 4.640 0.002 0.000 0.232 21 D C -0.967 175.234 176.300 -0.166 0.000 1.696 21 D CA 0.568 54.517 54.000 -0.085 0.000 1.436 21 D CB -0.589 40.231 40.800 0.033 0.000 0.597 21 D HN 0.459 nan 8.370 nan 0.000 0.322 22 A N 2.728 125.305 122.820 -0.405 0.000 2.587 22 A HA 0.848 5.169 4.320 0.002 0.000 0.293 22 A C -1.571 175.610 177.584 -0.672 0.000 1.087 22 A CA -0.687 51.145 52.037 -0.342 0.000 0.692 22 A CB 1.374 20.242 19.000 -0.219 0.000 1.291 22 A HN 0.369 nan 8.150 nan 0.000 0.407 23 Y N -1.004 119.309 120.300 0.023 0.000 2.553 23 Y HA 0.540 5.091 4.550 0.002 0.000 0.347 23 Y C -0.531 175.374 175.900 0.009 0.000 1.019 23 Y CA -0.672 57.411 58.100 -0.028 0.000 1.032 23 Y CB 1.812 40.338 38.460 0.109 0.000 1.284 23 Y HN 0.604 nan 8.280 nan 0.000 0.466 24 F N 3.236 123.366 119.950 0.301 0.000 2.502 24 F HA 0.387 4.915 4.527 0.002 0.000 0.371 24 F C 0.580 176.544 175.800 0.274 0.000 1.083 24 F CA -0.542 57.632 58.000 0.290 0.000 1.174 24 F CB 0.320 39.555 39.000 0.391 0.000 1.096 24 F HN 0.230 nan 8.300 nan 0.000 0.545 25 V N 1.126 121.290 119.914 0.417 0.000 3.166 25 V HA 1.061 5.182 4.120 0.002 0.000 0.317 25 V C 0.232 176.470 176.094 0.240 0.000 1.136 25 V CA -0.119 62.348 62.300 0.277 0.000 1.035 25 V CB 1.040 32.989 31.823 0.209 0.000 1.110 25 V HN 1.107 nan 8.190 nan 0.000 0.450 26 G N 0.393 109.295 108.800 0.171 0.000 2.512 26 G HA2 0.173 4.134 3.960 0.002 0.000 0.210 26 G HA3 0.173 4.134 3.960 0.002 0.000 0.210 26 G C 0.661 175.638 174.900 0.130 0.000 1.295 26 G CA -0.016 45.167 45.100 0.139 0.000 0.934 26 G HN 1.945 nan 8.290 nan 0.000 0.554 27 G N -0.065 108.803 108.800 0.114 0.000 2.440 27 G HA2 0.215 4.176 3.960 0.002 0.000 0.218 27 G HA3 0.215 4.176 3.960 0.002 0.000 0.218 27 G C 2.277 177.241 174.900 0.107 0.000 1.154 27 G CA 3.293 48.452 45.100 0.100 0.000 0.767 27 G HN 2.121 nan 8.290 nan 0.000 0.552 28 A N 0.114 122.998 122.820 0.105 0.000 1.940 28 A HA -0.120 4.201 4.320 0.002 0.000 0.221 28 A C 2.635 180.399 177.584 0.299 0.000 1.190 28 A CA 2.523 54.632 52.037 0.120 0.000 0.647 28 A CB -0.806 18.188 19.000 -0.010 0.000 0.821 28 A HN 0.373 nan 8.150 nan 0.000 0.457 29 V N 0.206 120.288 119.914 0.281 0.000 2.244 29 V HA -0.258 3.863 4.120 0.002 0.000 0.244 29 V C 2.609 178.792 176.094 0.148 0.000 1.042 29 V CA 2.150 64.587 62.300 0.228 0.000 1.006 29 V CB -0.978 30.955 31.823 0.184 0.000 0.641 29 V HN 0.718 nan 8.190 nan 0.000 0.446 30 R N 0.440 121.011 120.500 0.118 0.000 2.143 30 R HA -0.292 4.049 4.340 0.002 0.000 0.239 30 R C 2.062 178.420 176.300 0.098 0.000 1.126 30 R CA 2.732 58.886 56.100 0.090 0.000 0.927 30 R CB -0.870 29.460 30.300 0.049 0.000 0.860 30 R HN 0.495 nan 8.270 nan 0.000 0.433 31 D N 0.597 121.055 120.400 0.097 0.000 2.149 31 D HA -0.201 4.440 4.640 0.002 0.000 0.194 31 D C 1.839 178.207 176.300 0.113 0.000 1.001 31 D CA 1.263 55.320 54.000 0.094 0.000 0.849 31 D CB -0.308 40.541 40.800 0.083 0.000 0.939 31 D HN 0.198 nan 8.370 nan 0.000 0.449 32 L N 0.501 121.811 121.223 0.145 0.000 1.961 32 L HA -0.123 4.218 4.340 0.002 0.000 0.210 32 L C 2.258 179.177 176.870 0.082 0.000 1.072 32 L CA 1.528 56.442 54.840 0.124 0.000 0.749 32 L CB -0.841 41.283 42.059 0.108 0.000 0.889 32 L HN 0.059 nan 8.230 nan 0.000 0.432 33 L N -1.165 120.103 121.223 0.075 0.000 2.081 33 L HA -0.244 4.097 4.340 0.002 0.000 0.212 33 L C 2.453 179.373 176.870 0.083 0.000 1.080 33 L CA 0.963 55.843 54.840 0.067 0.000 0.754 33 L CB -0.647 41.453 42.059 0.069 0.000 0.893 33 L HN 0.355 nan 8.230 nan 0.000 0.433 34 L N -0.163 121.125 121.223 0.107 0.000 2.179 34 L HA 0.080 4.421 4.340 0.002 0.000 0.208 34 L C 1.455 178.389 176.870 0.107 0.000 1.096 34 L CA 1.613 56.532 54.840 0.132 0.000 0.779 34 L CB -0.593 41.564 42.059 0.164 0.000 0.922 34 L HN 0.384 nan 8.230 nan 0.000 0.443 35 G N -0.113 108.742 108.800 0.092 0.000 2.140 35 G HA2 -0.257 3.704 3.960 0.002 0.000 0.211 35 G HA3 -0.257 3.704 3.960 0.002 0.000 0.211 35 G C 0.396 175.344 174.900 0.080 0.000 1.013 35 G CA 0.100 45.248 45.100 0.080 0.000 0.705 35 G HN 0.385 nan 8.290 nan 0.000 0.508 36 R N 0.309 120.858 120.500 0.083 0.000 2.531 36 R HA 0.471 4.812 4.340 0.002 0.000 0.273 36 R C -2.135 174.202 176.300 0.061 0.000 1.070 36 R CA -1.723 54.419 56.100 0.071 0.000 1.112 36 R CB 0.360 30.699 30.300 0.065 0.000 1.049 36 R HN 0.063 nan 8.270 nan 0.000 0.508 37 P HA -0.098 nan 4.420 nan 0.000 0.264 37 P C -0.607 176.711 177.300 0.029 0.000 1.173 37 P CA 0.721 63.842 63.100 0.034 0.000 0.761 37 P CB 0.363 32.076 31.700 0.021 0.000 0.794 38 I N 2.046 122.627 120.570 0.019 0.000 2.315 38 I HA 0.265 4.436 4.170 0.002 0.000 0.291 38 I C 1.488 177.576 176.117 -0.049 0.000 1.006 38 I CA 0.102 61.398 61.300 -0.006 0.000 1.265 38 I CB 1.322 39.316 38.000 -0.009 0.000 1.387 38 I HN 0.438 nan 8.210 nan 0.000 0.475 39 G N 4.591 113.364 108.800 -0.046 0.000 3.197 39 G HA2 0.045 4.006 3.960 0.002 0.000 0.167 39 G HA3 0.045 4.006 3.960 0.002 0.000 0.167 39 G C -0.459 174.390 174.900 -0.085 0.000 1.914 39 G CA -0.178 44.889 45.100 -0.054 0.000 0.956 39 G HN 0.542 nan 8.290 nan 0.000 0.480 40 D N 0.072 120.432 120.400 -0.067 0.000 2.351 40 D HA 0.423 5.064 4.640 0.002 0.000 0.251 40 D C -0.037 176.223 176.300 -0.067 0.000 1.137 40 D CA -0.129 53.828 54.000 -0.071 0.000 0.879 40 D CB 1.991 42.764 40.800 -0.045 0.000 1.181 40 D HN 0.034 nan 8.370 nan 0.000 0.448 41 V N 2.791 122.665 119.914 -0.066 0.000 2.546 41 V HA 0.230 4.351 4.120 0.002 0.000 0.284 41 V C -0.084 176.076 176.094 0.110 0.000 1.050 41 V CA -0.255 61.975 62.300 -0.116 0.000 0.981 41 V CB 1.581 33.218 31.823 -0.310 0.000 0.990 41 V HN 0.484 nan 8.190 nan 0.000 0.474 42 D N 3.362 123.841 120.400 0.131 0.000 2.498 42 D HA 0.605 5.246 4.640 0.002 0.000 0.247 42 D C -0.646 175.812 176.300 0.264 0.000 1.070 42 D CA -0.142 53.971 54.000 0.188 0.000 0.842 42 D CB 1.961 42.850 40.800 0.148 0.000 1.361 42 D HN 0.320 nan 8.370 nan 0.000 0.484 43 I N 1.482 122.178 120.570 0.211 0.000 2.441 43 I HA 0.667 4.838 4.170 0.002 0.000 0.295 43 I C -0.229 175.981 176.117 0.155 0.000 0.994 43 I CA -0.817 60.593 61.300 0.184 0.000 1.144 43 I CB 1.835 39.867 38.000 0.055 0.000 1.314 43 I HN 0.325 nan 8.210 nan 0.000 0.445 44 A N 3.989 126.943 122.820 0.224 0.000 2.365 44 A HA 0.857 5.178 4.320 0.002 0.000 0.318 44 A C -0.521 177.193 177.584 0.217 0.000 1.091 44 A CA -0.487 51.714 52.037 0.273 0.000 0.763 44 A CB 1.996 21.271 19.000 0.460 0.000 1.248 44 A HN 0.627 nan 8.150 nan 0.000 0.442 45 T N -0.882 113.550 114.554 -0.204 0.000 2.841 45 T HA 0.473 4.824 4.350 0.002 0.000 0.296 45 T C 1.080 174.961 174.700 -1.365 0.000 1.166 45 T CA 0.381 62.084 62.100 -0.660 0.000 1.007 45 T CB 1.353 70.020 68.868 -0.336 0.000 1.253 45 T HN 1.406 nan 8.240 nan 0.000 0.511 46 S N 0.961 116.010 115.700 -1.086 0.000 2.528 46 S HA 0.376 4.847 4.470 0.002 0.000 0.219 46 S C 1.047 175.470 174.600 -0.294 0.000 0.985 46 S CA 0.241 58.058 58.200 -0.637 0.000 0.914 46 S CB -0.360 62.741 63.200 -0.164 0.000 0.776 46 S HN 1.014 nan 8.310 nan 0.000 0.526 47 A N 2.103 124.693 122.820 -0.383 0.000 2.488 47 A HA 0.519 4.840 4.320 0.002 0.000 0.249 47 A C 0.223 177.511 177.584 -0.494 0.000 1.083 47 A CA -0.420 51.208 52.037 -0.682 0.000 0.768 47 A CB -0.204 18.158 19.000 -1.063 0.000 1.017 47 A HN 0.573 nan 8.150 nan 0.000 0.496 48 L N 4.171 125.141 121.223 -0.422 0.000 2.417 48 L HA 0.188 4.529 4.340 0.002 0.000 0.268 48 L C -1.229 175.429 176.870 -0.354 0.000 1.158 48 L CA -1.570 53.026 54.840 -0.407 0.000 0.819 48 L CB 0.492 42.361 42.059 -0.317 0.000 1.112 48 L HN 0.504 nan 8.230 nan 0.000 0.458 49 P HA -0.246 nan 4.420 nan 0.000 0.219 49 P C 0.992 178.194 177.300 -0.165 0.000 1.158 49 P CA 1.392 64.358 63.100 -0.223 0.000 0.895 49 P CB 0.251 31.831 31.700 -0.200 0.000 0.792 50 E N -0.554 119.551 120.200 -0.159 0.000 2.038 50 E HA -0.185 4.166 4.350 0.002 0.000 0.195 50 E C 1.841 178.359 176.600 -0.137 0.000 1.000 50 E CA 1.452 57.782 56.400 -0.116 0.000 0.803 50 E CB -1.081 28.564 29.700 -0.093 0.000 0.750 50 E HN 0.327 nan 8.360 nan 0.000 0.448 51 D N 0.494 120.778 120.400 -0.194 0.000 2.190 51 D HA -0.110 4.531 4.640 0.002 0.000 0.200 51 D C 0.860 176.995 176.300 -0.276 0.000 0.992 51 D CA 0.660 54.503 54.000 -0.262 0.000 0.854 51 D CB -0.308 40.228 40.800 -0.439 0.000 0.936 51 D HN 0.029 nan 8.370 nan 0.000 0.462 55 I N 0.002 120.392 120.570 -0.299 0.000 2.480 55 I HA 0.131 4.302 4.170 0.002 0.000 0.251 55 I C 0.093 175.889 176.117 -0.536 0.000 1.124 55 I CA 0.887 61.868 61.300 -0.532 0.000 1.444 55 I CB 0.037 37.534 38.000 -0.839 0.000 1.098 55 I HN 0.255 nan 8.210 nan 0.000 0.428 56 F N 0.871 120.787 119.950 -0.057 0.000 2.420 56 F HA 0.302 4.830 4.527 0.002 0.000 0.342 56 F C -1.379 174.420 175.800 -0.002 0.000 1.113 56 F CA -2.123 55.869 58.000 -0.012 0.000 1.059 56 F CB 0.063 39.058 39.000 -0.008 0.000 1.128 56 F HN -0.255 nan 8.300 nan 0.000 0.475 57 P HA -0.171 nan 4.420 nan 0.000 0.205 57 P C -0.173 177.191 177.300 0.108 0.000 1.193 57 P CA 0.995 64.159 63.100 0.107 0.000 0.929 57 P CB 0.130 31.890 31.700 0.099 0.000 0.772 58 K N 0.622 121.090 120.400 0.114 0.000 2.349 58 K HA 0.227 4.548 4.320 0.002 0.000 0.289 58 K C -0.633 176.016 176.600 0.081 0.000 1.064 58 K CA 0.398 56.733 56.287 0.079 0.000 0.947 58 K CB -0.582 31.953 32.500 0.058 0.000 1.007 58 K HN 0.048 nan 8.250 nan 0.000 0.478 59 T N 4.349 118.937 114.554 0.058 0.000 2.932 59 T HA 0.591 4.942 4.350 0.002 0.000 0.289 59 T C -0.200 174.511 174.700 0.018 0.000 1.039 59 T CA -0.715 61.409 62.100 0.040 0.000 1.024 59 T CB 0.891 69.786 68.868 0.045 0.000 1.090 59 T HN 0.445 nan 8.240 nan 0.000 0.496 60 I N 1.769 122.343 120.570 0.007 0.000 2.649 60 I HA 0.156 4.327 4.170 0.002 0.000 0.275 60 I C -0.372 175.748 176.117 0.004 0.000 1.180 60 I CA -0.700 60.603 61.300 0.004 0.000 1.049 60 I CB 1.244 39.244 38.000 -0.000 0.000 1.234 60 I HN 0.617 nan 8.210 nan 0.000 0.506 61 D N 4.202 124.603 120.400 0.002 0.000 2.581 61 D HA -0.005 4.636 4.640 0.002 0.000 0.238 61 D C 0.689 176.997 176.300 0.013 0.000 1.145 61 D CA 0.639 54.640 54.000 0.002 0.000 0.866 61 D CB 1.567 42.364 40.800 -0.005 0.000 1.151 61 D HN 0.237 nan 8.370 nan 0.000 0.500 62 V N 3.058 122.989 119.914 0.028 0.000 2.908 62 V HA 0.270 4.391 4.120 0.002 0.000 0.240 62 V C 1.267 177.412 176.094 0.085 0.000 1.117 62 V CA 0.750 63.081 62.300 0.051 0.000 1.133 62 V CB 0.816 32.674 31.823 0.058 0.000 0.857 62 V HN 0.746 nan 8.190 nan 0.000 0.478 63 G N 0.244 109.096 108.800 0.085 0.000 4.341 63 G HA2 0.219 4.180 3.960 0.002 0.000 0.252 63 G HA3 0.219 4.180 3.960 0.002 0.000 0.252 63 G C 0.544 175.403 174.900 -0.069 0.000 2.181 63 G CA 0.510 45.634 45.100 0.040 0.000 0.602 63 G HN 0.215 nan 8.290 nan 0.000 0.346 64 S N 0.679 116.338 115.700 -0.068 0.000 2.500 64 S HA -0.126 4.345 4.470 0.002 0.000 0.239 64 S C 2.177 176.742 174.600 -0.058 0.000 0.989 64 S CA 1.074 59.240 58.200 -0.057 0.000 0.951 64 S CB -0.056 63.112 63.200 -0.052 0.000 0.759 64 S HN 0.499 nan 8.310 nan 0.000 0.523 65 K N 1.846 122.114 120.400 -0.219 0.000 2.148 65 K HA -0.113 4.208 4.320 0.002 0.000 0.204 65 K C 0.786 177.303 176.600 -0.139 0.000 1.050 65 K CA 1.550 57.702 56.287 -0.225 0.000 0.942 65 K CB -0.772 31.521 32.500 -0.345 0.000 0.724 65 K HN 0.825 nan 8.250 nan 0.000 0.446 66 H N -1.464 117.705 119.070 0.165 0.000 2.528 66 H HA 0.448 5.005 4.556 0.002 0.000 0.282 66 H C 0.772 176.256 175.328 0.261 0.000 1.097 66 H CA -0.091 56.066 56.048 0.183 0.000 1.121 66 H CB 0.613 30.434 29.762 0.099 0.000 1.590 66 H HN 0.368 nan 8.280 nan 0.000 0.553 67 G N 0.307 109.302 108.800 0.324 0.000 2.141 67 G HA2 -0.286 3.675 3.960 0.002 0.000 0.242 67 G HA3 -0.286 3.675 3.960 0.002 0.000 0.242 67 G C 0.131 175.094 174.900 0.105 0.000 0.982 67 G CA 0.256 45.469 45.100 0.189 0.000 0.662 67 G HN 0.491 nan 8.290 nan 0.000 0.527 68 T N 0.205 114.848 114.554 0.148 0.000 2.824 68 T HA 0.635 4.986 4.350 0.002 0.000 0.280 68 T C -0.295 174.437 174.700 0.054 0.000 0.995 68 T CA -0.219 61.946 62.100 0.109 0.000 1.009 68 T CB 2.349 71.311 68.868 0.156 0.000 0.955 68 T HN 0.630 nan 8.240 nan 0.000 0.452 69 V N 3.853 123.779 119.914 0.019 0.000 2.668 69 V HA 0.355 4.476 4.120 0.002 0.000 0.304 69 V C -0.297 175.792 176.094 -0.009 0.000 1.071 69 V CA -0.881 61.417 62.300 -0.003 0.000 0.894 69 V CB 2.167 33.971 31.823 -0.031 0.000 1.008 69 V HN 0.654 nan 8.190 nan 0.000 0.425 70 V N 5.615 125.527 119.914 -0.004 0.000 2.461 70 V HA 0.356 4.477 4.120 0.002 0.000 0.275 70 V C -0.112 175.965 176.094 -0.029 0.000 1.047 70 V CA -0.092 62.202 62.300 -0.010 0.000 0.955 70 V CB 1.801 33.620 31.823 -0.007 0.000 0.988 70 V HN 0.634 nan 8.190 nan 0.000 0.471 71 V N 6.749 126.634 119.914 -0.048 0.000 2.334 71 V HA 0.279 4.400 4.120 0.002 0.000 0.281 71 V C -0.015 176.080 176.094 0.002 0.000 1.016 71 V CA -0.658 61.580 62.300 -0.103 0.000 0.832 71 V CB 1.710 33.297 31.823 -0.393 0.000 0.999 71 V HN 0.596 nan 8.190 nan 0.000 0.439 72 V N 5.129 125.056 119.914 0.022 0.000 2.381 72 V HA 0.180 4.301 4.120 0.002 0.000 0.257 72 V C 0.037 176.216 176.094 0.141 0.000 1.057 72 V CA -0.112 62.222 62.300 0.057 0.000 1.013 72 V CB -0.300 31.536 31.823 0.023 0.000 1.069 72 V HN 0.897 nan 8.190 nan 0.000 0.484 73 H N 4.821 123.953 119.070 0.104 0.000 2.489 73 H HA 0.376 4.932 4.556 0.002 0.000 0.343 73 H C 0.508 175.926 175.328 0.150 0.000 1.086 73 H CA -0.980 55.147 56.048 0.132 0.000 1.198 73 H CB 0.876 30.713 29.762 0.125 0.000 1.490 73 H HN 0.575 nan 8.280 nan 0.000 0.504 74 K N 3.784 123.930 120.400 -0.423 0.000 3.003 74 K HA -0.239 4.082 4.320 0.002 0.000 0.257 74 K C 0.616 177.144 176.600 -0.120 0.000 0.958 74 K CA 0.976 57.067 56.287 -0.327 0.000 0.707 74 K CB -1.637 30.581 32.500 -0.469 0.000 1.279 74 K HN 1.180 nan 8.250 nan 0.000 0.479 75 G N -0.007 108.754 108.800 -0.065 0.000 2.147 75 G HA2 -0.319 3.642 3.960 0.002 0.000 0.244 75 G HA3 -0.319 3.642 3.960 0.002 0.000 0.244 75 G C -0.275 174.582 174.900 -0.071 0.000 1.005 75 G CA 0.861 45.931 45.100 -0.051 0.000 0.713 75 G HN 0.372 nan 8.290 nan 0.000 0.515 76 K N -0.566 119.784 120.400 -0.083 0.000 2.469 76 K HA 0.725 5.046 4.320 0.002 0.000 0.254 76 K C -0.035 176.339 176.600 -0.377 0.000 0.939 76 K CA -0.368 55.768 56.287 -0.251 0.000 0.812 76 K CB 2.314 34.602 32.500 -0.354 0.000 1.301 76 K HN 0.613 nan 8.250 nan 0.000 0.433 77 A N 2.294 124.857 122.820 -0.428 0.000 2.363 77 A HA 0.509 4.830 4.320 0.002 0.000 0.270 77 A C -1.249 176.029 177.584 -0.510 0.000 1.121 77 A CA 0.092 51.939 52.037 -0.316 0.000 0.800 77 A CB -0.083 18.799 19.000 -0.196 0.000 1.052 77 A HN 0.635 nan 8.150 nan 0.000 0.493 78 Y N -0.043 120.225 120.300 -0.052 0.000 2.457 78 Y HA 0.361 4.912 4.550 0.001 0.000 0.343 78 Y C 0.116 175.981 175.900 -0.058 0.000 0.994 78 Y CA -0.549 57.519 58.100 -0.053 0.000 1.031 78 Y CB 2.156 40.579 38.460 -0.061 0.000 1.246 78 Y HN 0.785 nan 8.280 nan 0.000 0.449 79 E N 2.807 123.088 120.200 0.136 0.000 1.941 79 E HA 0.376 4.727 4.350 0.002 0.000 0.275 79 E C -1.318 175.324 176.600 0.071 0.000 1.113 79 E CA -0.275 56.171 56.400 0.076 0.000 0.878 79 E CB 0.443 30.183 29.700 0.067 0.000 1.070 79 E HN 0.377 nan 8.360 nan 0.000 0.399 80 V N 3.992 123.918 119.914 0.021 0.000 2.509 80 V HA 0.321 4.442 4.120 0.002 0.000 0.284 80 V C 0.137 176.234 176.094 0.005 0.000 1.047 80 V CA -0.302 61.993 62.300 -0.007 0.000 0.952 80 V CB 1.824 33.593 31.823 -0.089 0.000 0.988 80 V HN 0.634 nan 8.190 nan 0.000 0.469 81 T N 2.726 117.296 114.554 0.026 0.000 2.879 81 T HA 0.302 4.653 4.350 0.002 0.000 0.290 81 T C -0.119 174.594 174.700 0.020 0.000 0.993 81 T CA -0.439 61.694 62.100 0.055 0.000 0.975 81 T CB 1.431 70.376 68.868 0.128 0.000 0.981 81 T HN 0.662 nan 8.240 nan 0.000 0.439 82 T N 3.998 118.528 114.554 -0.040 0.000 2.870 82 T HA 0.318 4.669 4.350 0.002 0.000 0.300 82 T C 0.526 175.319 174.700 0.156 0.000 0.989 82 T CA -0.228 61.796 62.100 -0.127 0.000 1.139 82 T CB -0.150 68.511 68.868 -0.345 0.000 0.920 82 T HN 0.380 nan 8.240 nan 0.000 0.537 83 F N 3.242 123.261 119.950 0.114 0.000 2.646 83 F HA 0.100 4.628 4.527 0.002 0.000 0.363 83 F C 1.307 177.244 175.800 0.228 0.000 1.143 83 F CA -0.061 58.031 58.000 0.153 0.000 1.356 83 F CB 0.401 39.486 39.000 0.142 0.000 1.055 83 F HN 0.488 nan 8.300 nan 0.000 0.606 84 K N 0.111 120.733 120.400 0.369 0.000 2.556 84 K HA 0.575 4.896 4.320 0.002 0.000 0.274 84 K C -1.622 175.052 176.600 0.123 0.000 0.966 84 K CA -1.106 55.334 56.287 0.254 0.000 0.865 84 K CB 1.983 34.636 32.500 0.255 0.000 1.444 84 K HN 0.299 nan 8.250 nan 0.000 0.433 85 T N 1.555 116.146 114.554 0.061 0.000 2.864 85 T HA 0.176 4.527 4.350 0.002 0.000 0.310 85 T C -1.169 173.524 174.700 -0.010 0.000 1.040 85 T CA -0.728 61.382 62.100 0.017 0.000 0.977 85 T CB 0.560 69.435 68.868 0.012 0.000 0.976 85 T HN 0.455 nan 8.240 nan 0.000 0.459 86 D N 3.402 123.795 120.400 -0.012 0.000 2.554 86 D HA 0.075 4.716 4.640 0.002 0.000 0.251 86 D C 1.191 177.473 176.300 -0.029 0.000 1.213 86 D CA 0.536 54.524 54.000 -0.020 0.000 0.900 86 D CB 0.676 41.462 40.800 -0.024 0.000 1.135 86 D HN 0.642 nan 8.370 nan 0.000 0.522 98 V N 0.988 120.813 119.914 -0.149 0.000 2.715 98 V HA 0.763 4.884 4.120 0.002 0.000 0.310 98 V C -0.193 175.640 176.094 -0.434 0.000 1.054 98 V CA -0.583 61.586 62.300 -0.220 0.000 0.928 98 V CB 2.024 33.757 31.823 -0.150 0.000 1.007 98 V HN 1.025 nan 8.190 nan 0.000 0.437 99 T N 3.819 118.173 114.554 -0.333 0.000 2.770 99 T HA 0.604 4.955 4.350 0.002 0.000 0.283 99 T C -0.537 174.033 174.700 -0.216 0.000 0.988 99 T CA -0.046 61.867 62.100 -0.312 0.000 0.957 99 T CB 0.339 69.138 68.868 -0.116 0.000 0.930 99 T HN 0.318 nan 8.240 nan 0.000 0.443 100 F N 2.859 122.848 119.950 0.065 0.000 2.396 100 F HA 0.542 5.069 4.527 0.001 0.000 0.343 100 F C 0.971 176.833 175.800 0.103 0.000 1.104 100 F CA -0.892 57.160 58.000 0.087 0.000 1.161 100 F CB 0.752 39.788 39.000 0.060 0.000 1.146 100 F HN 0.343 nan 8.300 nan 0.000 0.522 101 V N 1.258 121.378 119.914 0.343 0.000 3.344 101 V HA 0.599 4.720 4.120 0.002 0.000 0.301 101 V C 0.220 176.510 176.094 0.326 0.000 1.286 101 V CA -1.026 61.436 62.300 0.270 0.000 1.028 101 V CB 2.045 33.992 31.823 0.207 0.000 1.223 101 V HN 0.788 nan 8.190 nan 0.000 0.478 102 R N -0.697 119.989 120.500 0.311 0.000 2.531 102 R HA 0.370 4.711 4.340 0.002 0.000 0.316 102 R C 0.546 177.108 176.300 0.436 0.000 0.955 102 R CA 0.230 56.551 56.100 0.370 0.000 1.120 102 R CB 1.043 31.475 30.300 0.220 0.000 1.361 102 R HN 0.676 nan 8.270 nan 0.000 0.534 103 S N 1.268 117.134 115.700 0.276 0.000 2.410 103 S HA 0.107 4.578 4.470 0.002 0.000 0.304 103 S C 1.002 175.455 174.600 -0.244 0.000 1.095 103 S CA -0.528 57.719 58.200 0.078 0.000 1.089 103 S CB 0.811 64.037 63.200 0.045 0.000 0.968 103 S HN 0.249 nan 8.310 nan 0.000 0.480 104 L N 5.645 126.617 121.223 -0.419 0.000 1.971 104 L HA -0.075 4.266 4.340 0.002 0.000 0.215 104 L C 2.260 178.860 176.870 -0.450 0.000 1.072 104 L CA 2.175 56.505 54.840 -0.849 0.000 0.758 104 L CB -0.875 40.881 42.059 -0.505 0.000 0.889 104 L HN 0.870 nan 8.230 nan 0.000 0.433 105 E N -0.714 119.363 120.200 -0.206 0.000 2.136 105 E HA -0.289 4.062 4.350 0.002 0.000 0.202 105 E C 2.043 178.636 176.600 -0.011 0.000 1.019 105 E CA 1.643 58.017 56.400 -0.043 0.000 0.819 105 E CB -0.065 29.630 29.700 -0.007 0.000 0.739 105 E HN 0.550 nan 8.360 nan 0.000 0.458 106 E N 0.457 120.625 120.200 -0.054 0.000 2.204 106 E HA -0.162 4.189 4.350 0.002 0.000 0.194 106 E C 1.653 178.220 176.600 -0.056 0.000 0.989 106 E CA 0.739 57.127 56.400 -0.020 0.000 0.824 106 E CB -0.125 29.583 29.700 0.013 0.000 0.756 106 E HN 0.291 nan 8.360 nan 0.000 0.477 107 D N 0.601 120.918 120.400 -0.139 0.000 2.084 107 D HA -0.094 4.547 4.640 0.002 0.000 0.199 107 D C 2.218 178.445 176.300 -0.122 0.000 0.981 107 D CA 0.828 54.761 54.000 -0.112 0.000 0.841 107 D CB -0.232 40.446 40.800 -0.204 0.000 0.997 107 D HN 0.098 nan 8.370 nan 0.000 0.454 108 L N 0.290 121.416 121.223 -0.160 0.000 2.081 108 L HA -0.169 4.172 4.340 0.002 0.000 0.212 108 L C 2.629 179.265 176.870 -0.391 0.000 1.080 108 L CA 1.181 55.899 54.840 -0.203 0.000 0.754 108 L CB -0.736 41.244 42.059 -0.132 0.000 0.893 108 L HN 0.084 nan 8.230 nan 0.000 0.433 109 K N 1.050 121.239 120.400 -0.351 0.000 2.442 109 K HA -0.174 4.147 4.320 0.002 0.000 0.199 109 K C 2.127 178.558 176.600 -0.281 0.000 1.044 109 K CA 1.011 57.047 56.287 -0.419 0.000 0.941 109 K CB 0.038 32.499 32.500 -0.065 0.000 0.759 109 K HN 0.435 nan 8.250 nan 0.000 0.472 110 R N -0.312 120.070 120.500 -0.196 0.000 2.312 110 R HA 0.093 4.434 4.340 0.002 0.000 0.205 110 R C 0.023 176.232 176.300 -0.152 0.000 0.904 110 R CA -0.377 55.639 56.100 -0.139 0.000 1.052 110 R CB 0.192 30.451 30.300 -0.069 0.000 1.014 110 R HN -0.160 nan 8.270 nan 0.000 0.503 111 R N 2.139 122.523 120.500 -0.193 0.000 2.707 111 R HA 0.016 4.357 4.340 0.002 0.000 0.270 111 R C 0.603 176.773 176.300 -0.217 0.000 1.083 111 R CA -0.065 55.940 56.100 -0.158 0.000 1.182 111 R CB 0.331 30.546 30.300 -0.141 0.000 1.084 111 R HN 0.317 nan 8.270 nan 0.000 0.528 112 D N -0.038 120.245 120.400 -0.196 0.000 2.091 112 D HA -0.064 4.577 4.640 0.002 0.000 0.199 112 D C -0.033 175.803 176.300 -0.773 0.000 0.980 112 D CA 1.213 54.927 54.000 -0.476 0.000 0.831 112 D CB -0.115 40.467 40.800 -0.364 0.000 0.987 112 D HN 0.336 nan 8.370 nan 0.000 0.460 113 F N -0.022 119.864 119.950 -0.105 0.000 2.588 113 F HA 0.380 4.908 4.527 0.002 0.000 0.310 113 F C 0.728 176.451 175.800 -0.129 0.000 1.082 113 F CA -1.446 56.480 58.000 -0.123 0.000 0.929 113 F CB 1.472 40.364 39.000 -0.180 0.000 1.254 113 F HN -0.209 nan 8.300 nan 0.000 0.455 117 A N 0.695 123.509 122.820 -0.010 0.000 2.476 117 A HA 0.409 4.730 4.320 0.002 0.000 0.263 117 A C 0.223 177.823 177.584 0.026 0.000 1.342 117 A CA -0.033 51.975 52.037 -0.047 0.000 0.926 117 A CB -0.805 18.070 19.000 -0.207 0.000 1.019 117 A HN 0.127 nan 8.150 nan 0.000 0.515 118 I N -0.618 119.988 120.570 0.059 0.000 3.021 118 I HA 0.614 4.785 4.170 0.002 0.000 0.303 118 I C 0.699 176.864 176.117 0.079 0.000 1.044 118 I CA 0.167 61.513 61.300 0.076 0.000 1.266 118 I CB 1.098 39.146 38.000 0.080 0.000 1.447 118 I HN 0.232 nan 8.210 nan 0.000 0.593 122 E N -0.396 119.665 120.200 -0.230 0.000 2.253 122 E HA -0.301 4.050 4.350 0.002 0.000 0.202 122 E C 0.367 176.774 176.600 -0.322 0.000 1.014 122 E CA 1.485 57.654 56.400 -0.386 0.000 0.823 122 E CB -0.254 29.052 29.700 -0.656 0.000 0.736 122 E HN 0.589 nan 8.360 nan 0.000 0.478 123 Y N -1.017 119.312 120.300 0.048 0.000 2.482 123 Y HA 0.271 4.822 4.550 0.001 0.000 0.270 123 Y C 1.539 177.467 175.900 0.047 0.000 1.152 123 Y CA 0.178 58.305 58.100 0.045 0.000 1.292 123 Y CB 1.060 39.542 38.460 0.036 0.000 1.070 123 Y HN 0.222 nan 8.280 nan 0.000 0.528 124 G N 0.689 109.584 108.800 0.160 0.000 2.130 124 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 124 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 124 G C -0.188 174.762 174.900 0.085 0.000 0.999 124 G CA 0.118 45.272 45.100 0.090 0.000 0.686 124 G HN 0.231 nan 8.290 nan 0.000 0.515 125 T N 2.130 116.763 114.554 0.132 0.000 2.738 125 T HA 0.566 4.917 4.350 0.002 0.000 0.298 125 T C 0.832 175.582 174.700 0.085 0.000 0.962 125 T CA -0.626 61.536 62.100 0.104 0.000 0.972 125 T CB 1.479 70.424 68.868 0.129 0.000 0.928 125 T HN 0.239 nan 8.240 nan 0.000 0.474 126 I N 3.894 124.493 120.570 0.049 0.000 2.683 126 I HA 0.112 4.283 4.170 0.002 0.000 0.286 126 I C 0.491 176.621 176.117 0.022 0.000 1.175 126 I CA -0.258 61.064 61.300 0.036 0.000 1.429 126 I CB -0.346 37.668 38.000 0.023 0.000 1.371 126 I HN 0.667 nan 8.210 nan 0.000 0.569 127 I N 5.553 126.129 120.570 0.009 0.000 2.460 127 I HA 0.131 4.302 4.170 0.002 0.000 0.277 127 I C -0.360 175.756 176.117 -0.001 0.000 1.057 127 I CA -0.352 60.933 61.300 -0.025 0.000 1.179 127 I CB 0.958 38.898 38.000 -0.100 0.000 1.329 127 I HN 0.457 nan 8.210 nan 0.000 0.478 128 D N 8.043 128.450 120.400 0.011 0.000 2.460 128 D HA 0.369 5.010 4.640 0.002 0.000 0.232 128 D C -1.822 174.476 176.300 -0.003 0.000 1.079 128 D CA -1.842 52.184 54.000 0.044 0.000 0.864 128 D CB 1.478 42.305 40.800 0.046 0.000 1.048 128 D HN 0.178 nan 8.370 nan 0.000 0.523 129 P HA 0.258 nan 4.420 nan 0.000 0.267 129 P C -0.118 176.824 177.300 -0.597 0.000 1.289 129 P CA -0.013 62.909 63.100 -0.296 0.000 0.866 129 P CB 0.160 31.642 31.700 -0.364 0.000 1.309 130 F N -1.289 118.642 119.950 -0.032 0.000 2.781 130 F HA 0.438 4.966 4.527 0.001 0.000 0.322 130 F C 1.659 177.449 175.800 -0.017 0.000 1.108 130 F CA 0.232 58.216 58.000 -0.027 0.000 1.179 130 F CB 0.306 39.288 39.000 -0.030 0.000 1.072 130 F HN 0.024 nan 8.300 nan 0.000 0.545 131 G N 0.317 109.178 108.800 0.103 0.000 2.195 131 G HA2 -0.313 3.648 3.960 0.002 0.000 0.246 131 G HA3 -0.313 3.648 3.960 0.002 0.000 0.246 131 G C 1.577 176.522 174.900 0.075 0.000 0.984 131 G CA 0.269 45.408 45.100 0.066 0.000 0.633 131 G HN 0.644 nan 8.290 nan 0.000 0.525 132 G N 0.602 109.466 108.800 0.106 0.000 2.740 132 G HA2 -0.404 3.557 3.960 0.002 0.000 0.224 132 G HA3 -0.404 3.557 3.960 0.002 0.000 0.224 132 G C 1.570 176.512 174.900 0.071 0.000 1.156 132 G CA 2.151 47.306 45.100 0.091 0.000 0.766 132 G HN 0.853 nan 8.290 nan 0.000 0.623 133 R N -0.117 120.418 120.500 0.057 0.000 2.105 133 R HA -0.065 4.276 4.340 0.002 0.000 0.239 133 R C 2.536 178.851 176.300 0.025 0.000 1.135 133 R CA 1.602 57.727 56.100 0.042 0.000 0.967 133 R CB -0.181 30.137 30.300 0.029 0.000 0.861 133 R HN 0.354 nan 8.270 nan 0.000 0.442 134 E N -0.038 120.172 120.200 0.017 0.000 2.046 134 E HA -0.105 4.246 4.350 0.002 0.000 0.190 134 E C 1.890 178.478 176.600 -0.019 0.000 0.982 134 E CA 1.084 57.482 56.400 -0.004 0.000 0.800 134 E CB -0.165 29.532 29.700 -0.005 0.000 0.756 134 E HN 0.427 nan 8.360 nan 0.000 0.449 135 A N 1.388 124.210 122.820 0.003 0.000 1.927 135 A HA -0.223 4.098 4.320 0.002 0.000 0.220 135 A C 2.292 179.840 177.584 -0.062 0.000 1.185 135 A CA 1.584 53.616 52.037 -0.008 0.000 0.639 135 A CB -0.759 18.276 19.000 0.057 0.000 0.820 135 A HN 0.239 nan 8.150 nan 0.000 0.451 136 I N -1.580 119.000 120.570 0.017 0.000 2.286 136 I HA -0.199 3.972 4.170 0.002 0.000 0.245 136 I C 2.715 178.779 176.117 -0.088 0.000 1.104 136 I CA 1.370 62.692 61.300 0.037 0.000 1.397 136 I CB -0.336 37.752 38.000 0.147 0.000 1.072 136 I HN 0.384 nan 8.210 nan 0.000 0.417 137 R N 1.081 121.547 120.500 -0.058 0.000 2.083 137 R HA -0.159 4.182 4.340 0.002 0.000 0.237 137 R C 2.303 178.523 176.300 -0.134 0.000 1.137 137 R CA 1.495 57.553 56.100 -0.070 0.000 0.951 137 R CB -0.093 30.183 30.300 -0.041 0.000 0.851 137 R HN 0.229 nan 8.270 nan 0.000 0.434 138 R N 0.346 120.750 120.500 -0.160 0.000 2.276 138 R HA 0.062 4.403 4.340 0.002 0.000 0.203 138 R C 0.066 176.157 176.300 -0.349 0.000 1.017 138 R CA 0.227 56.212 56.100 -0.192 0.000 1.010 138 R CB 0.049 30.270 30.300 -0.133 0.000 0.900 138 R HN 0.274 nan 8.270 nan 0.000 0.469 139 R N 0.444 120.577 120.500 -0.611 0.000 3.201 139 R HA -0.139 4.202 4.340 0.002 0.000 0.254 139 R C -0.812 174.835 176.300 -1.089 0.000 0.978 139 R CA 0.623 55.904 56.100 -1.365 0.000 0.661 139 R CB -1.925 27.866 30.300 -0.848 0.000 1.170 139 R HN 0.213 nan 8.270 nan 0.000 0.430 140 I N 0.991 121.162 120.570 -0.665 0.000 2.769 140 I HA 0.427 4.598 4.170 0.002 0.000 0.298 140 I C 0.488 176.679 176.117 0.123 0.000 1.128 140 I CA -1.125 60.085 61.300 -0.149 0.000 1.031 140 I CB 2.450 40.387 38.000 -0.105 0.000 1.235 140 I HN 0.041 nan 8.210 nan 0.000 0.423 141 I N 5.097 125.741 120.570 0.124 0.000 2.307 141 I HA 0.394 4.565 4.170 0.002 0.000 0.289 141 I C -0.085 176.097 176.117 0.109 0.000 1.021 141 I CA -0.280 61.054 61.300 0.057 0.000 1.224 141 I CB 0.965 38.922 38.000 -0.072 0.000 1.376 141 I HN 0.489 nan 8.210 nan 0.000 0.470 142 R N 4.146 124.744 120.500 0.163 0.000 2.686 142 R HA 0.480 4.821 4.340 0.002 0.000 0.286 142 R C -0.714 175.730 176.300 0.240 0.000 0.969 142 R CA -0.443 55.763 56.100 0.177 0.000 0.898 142 R CB 1.775 32.131 30.300 0.094 0.000 1.183 142 R HN 0.487 nan 8.270 nan 0.000 0.456 143 T N 2.705 117.348 114.554 0.147 0.000 2.916 143 T HA 0.079 4.430 4.350 0.002 0.000 0.303 143 T C -0.044 174.603 174.700 -0.088 0.000 1.025 143 T CA -0.290 61.782 62.100 -0.048 0.000 1.142 143 T CB 0.811 69.547 68.868 -0.220 0.000 0.947 143 T HN 0.329 nan 8.240 nan 0.000 0.544 144 V N 4.392 124.202 119.914 -0.173 0.000 2.341 144 V HA 0.481 4.602 4.120 0.002 0.000 0.248 144 V C 1.247 177.252 176.094 -0.150 0.000 1.107 144 V CA 0.730 62.928 62.300 -0.169 0.000 1.069 144 V CB -1.216 30.426 31.823 -0.302 0.000 1.177 144 V HN 1.295 nan 8.190 nan 0.000 0.492 145 G N 4.807 113.565 108.800 -0.070 0.000 2.482 145 G HA2 -0.168 3.793 3.960 0.002 0.000 0.214 145 G HA3 -0.168 3.793 3.960 0.002 0.000 0.214 145 G C -0.245 174.594 174.900 -0.102 0.000 1.271 145 G CA -0.104 44.959 45.100 -0.063 0.000 0.944 145 G HN 0.818 nan 8.290 nan 0.000 0.568 146 E N 1.502 121.635 120.200 -0.111 0.000 2.081 146 E HA 0.586 4.937 4.350 0.002 0.000 0.270 146 E C 1.531 177.995 176.600 -0.226 0.000 1.180 146 E CA 1.336 57.660 56.400 -0.127 0.000 0.926 146 E CB 0.450 30.094 29.700 -0.094 0.000 1.035 146 E HN 1.453 nan 8.360 nan 0.000 0.418 147 A N 5.312 127.975 122.820 -0.262 0.000 1.971 147 A HA -0.311 4.010 4.320 0.002 0.000 0.222 147 A C 1.835 179.037 177.584 -0.637 0.000 1.182 147 A CA 2.051 53.789 52.037 -0.498 0.000 0.649 147 A CB -0.420 18.399 19.000 -0.301 0.000 0.818 147 A HN 0.781 nan 8.150 nan 0.000 0.458 148 E N -0.839 119.198 120.200 -0.272 0.000 2.006 148 E HA -0.203 4.148 4.350 0.002 0.000 0.192 148 E C 2.186 178.713 176.600 -0.122 0.000 0.993 148 E CA 1.331 57.657 56.400 -0.123 0.000 0.808 148 E CB -0.238 29.438 29.700 -0.041 0.000 0.764 148 E HN 0.667 nan 8.360 nan 0.000 0.449 149 K N 0.652 120.979 120.400 -0.122 0.000 2.059 149 K HA -0.228 4.093 4.320 0.002 0.000 0.212 149 K C 2.203 178.741 176.600 -0.103 0.000 1.050 149 K CA 1.351 57.585 56.287 -0.090 0.000 0.927 149 K CB 0.092 32.542 32.500 -0.084 0.000 0.714 149 K HN -0.090 nan 8.250 nan 0.000 0.447 150 R N 0.273 120.655 120.500 -0.196 0.000 2.094 150 R HA -0.145 4.196 4.340 0.002 0.000 0.239 150 R C 2.277 178.559 176.300 -0.031 0.000 1.137 150 R CA 1.752 57.736 56.100 -0.194 0.000 0.943 150 R CB -1.302 28.779 30.300 -0.364 0.000 0.850 150 R HN 0.386 nan 8.270 nan 0.000 0.433 151 F N 1.078 120.993 119.950 -0.058 0.000 2.250 151 F HA -0.150 4.378 4.527 0.001 0.000 0.301 151 F C 2.550 178.325 175.800 -0.042 0.000 1.077 151 F CA 0.508 58.485 58.000 -0.039 0.000 1.348 151 F CB -0.124 38.866 39.000 -0.016 0.000 1.040 151 F HN 0.053 nan 8.300 nan 0.000 0.509 152 R N 0.782 121.356 120.500 0.125 0.000 2.066 152 R HA -0.147 4.194 4.340 0.002 0.000 0.232 152 R C 1.937 178.244 176.300 0.011 0.000 1.131 152 R CA 1.713 57.839 56.100 0.043 0.000 0.955 152 R CB -0.582 29.723 30.300 0.009 0.000 0.851 152 R HN 0.433 nan 8.270 nan 0.000 0.432 153 E N 0.430 120.633 120.200 0.005 0.000 2.058 153 E HA -0.152 4.199 4.350 0.002 0.000 0.194 153 E C 0.238 176.839 176.600 0.000 0.000 0.997 153 E CA 0.916 57.309 56.400 -0.012 0.000 0.801 153 E CB -0.006 29.678 29.700 -0.026 0.000 0.746 153 E HN 0.105 nan 8.360 nan 0.000 0.450 154 D N -1.633 118.786 120.400 0.032 0.000 2.479 154 D HA 0.312 4.953 4.640 0.002 0.000 0.246 154 D C -0.098 176.244 176.300 0.071 0.000 1.336 154 D CA -0.169 53.853 54.000 0.037 0.000 0.967 154 D CB 1.437 42.253 40.800 0.027 0.000 1.275 154 D HN 0.005 nan 8.370 nan 0.000 0.577 155 A N 3.360 126.200 122.820 0.033 0.000 1.972 155 A HA -0.120 4.201 4.320 0.002 0.000 0.219 155 A C 1.942 179.500 177.584 -0.043 0.000 1.169 155 A CA 0.826 52.855 52.037 -0.013 0.000 0.635 155 A CB -0.374 18.605 19.000 -0.034 0.000 0.810 155 A HN 0.574 nan 8.150 nan 0.000 0.446 156 L N 0.113 121.338 121.223 0.004 0.000 2.189 156 L HA -0.131 4.210 4.340 0.002 0.000 0.214 156 L C 1.581 178.485 176.870 0.056 0.000 1.097 156 L CA 1.070 55.920 54.840 0.018 0.000 0.764 156 L CB -0.487 41.592 42.059 0.033 0.000 0.900 156 L HN 0.320 nan 8.230 nan 0.000 0.436 161 A N 1.531 124.483 122.820 0.219 0.000 1.869 161 A HA -0.191 4.130 4.320 0.002 0.000 0.218 161 A C 2.050 179.655 177.584 0.035 0.000 1.203 161 A CA 2.473 54.543 52.037 0.055 0.000 0.638 161 A CB -0.880 18.250 19.000 0.217 0.000 0.831 161 A HN 0.066 nan 8.150 nan 0.000 0.450 162 V N 0.792 120.720 119.914 0.023 0.000 2.282 162 V HA -0.347 3.774 4.120 0.002 0.000 0.249 162 V C 2.660 178.723 176.094 -0.051 0.000 1.057 162 V CA 2.571 64.866 62.300 -0.008 0.000 1.032 162 V CB -1.137 30.677 31.823 -0.015 0.000 0.645 162 V HN 0.766 nan 8.190 nan 0.000 0.447 163 R N 0.087 120.521 120.500 -0.109 0.000 2.112 163 R HA -0.242 4.099 4.340 0.002 0.000 0.242 163 R C 2.293 178.467 176.300 -0.210 0.000 1.137 163 R CA 2.497 58.470 56.100 -0.211 0.000 0.944 163 R CB -0.651 29.455 30.300 -0.325 0.000 0.857 163 R HN 0.429 nan 8.270 nan 0.000 0.435 164 F N 0.883 120.737 119.950 -0.159 0.000 2.161 164 F HA -0.211 4.317 4.527 0.001 0.000 0.300 164 F C 2.457 178.153 175.800 -0.172 0.000 1.089 164 F CA 1.357 59.228 58.000 -0.215 0.000 1.282 164 F CB -0.216 38.573 39.000 -0.351 0.000 1.010 164 F HN -0.099 nan 8.300 nan 0.000 0.485 165 V N -1.310 118.640 119.914 0.061 0.000 2.282 165 V HA -0.354 3.767 4.120 0.002 0.000 0.249 165 V C 2.416 178.543 176.094 0.055 0.000 1.057 165 V CA 2.108 64.427 62.300 0.032 0.000 1.032 165 V CB -1.206 30.629 31.823 0.020 0.000 0.645 165 V HN 0.372 nan 8.190 nan 0.000 0.447 166 S N -0.562 115.158 115.700 0.034 0.000 2.368 166 S HA -0.215 4.256 4.470 0.002 0.000 0.225 166 S C 1.961 176.645 174.600 0.139 0.000 1.030 166 S CA 1.894 60.134 58.200 0.068 0.000 0.999 166 S CB -0.230 62.928 63.200 -0.070 0.000 0.844 166 S HN 0.769 nan 8.310 nan 0.000 0.459 167 E N -0.228 120.004 120.200 0.053 0.000 2.299 167 E HA 0.115 4.466 4.350 0.002 0.000 0.193 167 E C 1.647 178.335 176.600 0.147 0.000 0.998 167 E CA 0.579 57.015 56.400 0.060 0.000 0.851 167 E CB 0.119 29.796 29.700 -0.039 0.000 0.795 167 E HN 0.463 nan 8.360 nan 0.000 0.492 168 L N -1.376 119.913 121.223 0.111 0.000 2.653 168 L HA 0.285 4.626 4.340 0.002 0.000 0.230 168 L C 1.288 178.189 176.870 0.053 0.000 1.055 168 L CA 0.361 55.212 54.840 0.019 0.000 0.880 168 L CB 0.571 42.353 42.059 -0.462 0.000 1.195 168 L HN 0.216 nan 8.230 nan 0.000 0.492 169 G N 0.753 109.445 108.800 -0.180 0.000 2.160 169 G HA2 -0.277 3.684 3.960 0.002 0.000 0.244 169 G HA3 -0.277 3.684 3.960 0.002 0.000 0.244 169 G C 0.127 174.915 174.900 -0.187 0.000 1.022 169 G CA -0.242 44.335 45.100 -0.872 0.000 0.741 169 G HN 0.171 nan 8.290 nan 0.000 0.508 170 F N 0.450 120.253 119.950 -0.245 0.000 2.378 170 F HA 0.581 5.110 4.527 0.003 0.000 0.319 170 F C 1.033 176.747 175.800 -0.143 0.000 1.155 170 F CA -0.444 57.459 58.000 -0.161 0.000 1.157 170 F CB 1.093 40.024 39.000 -0.115 0.000 1.252 170 F HN 0.298 nan 8.300 nan 0.000 0.550 171 A N 1.962 124.801 122.820 0.032 0.000 2.320 171 A HA 0.615 4.936 4.320 0.002 0.000 0.334 171 A C -0.583 177.023 177.584 0.036 0.000 1.147 171 A CA -0.721 51.319 52.037 0.006 0.000 0.820 171 A CB 0.791 19.771 19.000 -0.033 0.000 1.218 171 A HN 0.694 nan 8.150 nan 0.000 0.482 172 L N 0.817 122.065 121.223 0.042 0.000 2.479 172 L HA 0.316 4.657 4.340 0.002 0.000 0.270 172 L C 1.033 177.936 176.870 0.055 0.000 1.236 172 L CA -0.209 54.668 54.840 0.063 0.000 0.823 172 L CB 0.497 42.603 42.059 0.079 0.000 1.098 172 L HN 0.819 nan 8.230 nan 0.000 0.500 173 A N 2.084 124.949 122.820 0.076 0.000 2.310 173 A HA 0.439 4.760 4.320 0.002 0.000 0.299 173 A C -1.711 175.910 177.584 0.062 0.000 1.147 173 A CA -1.494 50.578 52.037 0.058 0.000 0.818 173 A CB 0.651 19.689 19.000 0.064 0.000 1.096 173 A HN 0.534 nan 8.150 nan 0.000 0.495 174 P HA -0.282 nan 4.420 nan 0.000 0.218 174 P C 0.568 177.900 177.300 0.054 0.000 1.165 174 P CA 2.352 65.478 63.100 0.042 0.000 0.922 174 P CB -0.065 31.652 31.700 0.028 0.000 0.794 175 D N -2.051 118.377 120.400 0.047 0.000 2.144 175 D HA -0.125 4.516 4.640 0.002 0.000 0.199 175 D C 1.638 177.982 176.300 0.073 0.000 0.984 175 D CA 1.436 55.464 54.000 0.046 0.000 0.834 175 D CB -1.381 39.432 40.800 0.022 0.000 0.955 175 D HN 0.134 nan 8.370 nan 0.000 0.465 176 T N 0.341 114.953 114.554 0.096 0.000 2.668 176 T HA -0.200 4.151 4.350 0.002 0.000 0.262 176 T C 1.730 176.579 174.700 0.249 0.000 1.045 176 T CA 1.495 63.699 62.100 0.172 0.000 1.152 176 T CB -0.454 68.537 68.868 0.203 0.000 0.864 176 T HN 0.338 nan 8.240 nan 0.000 0.419 177 E N 0.614 120.920 120.200 0.177 0.000 2.048 177 E HA -0.289 4.062 4.350 0.002 0.000 0.202 177 E C 2.415 179.099 176.600 0.140 0.000 1.021 177 E CA 1.409 57.897 56.400 0.146 0.000 0.825 177 E CB -0.102 29.655 29.700 0.096 0.000 0.756 177 E HN 0.258 nan 8.360 nan 0.000 0.454 178 Q N 0.088 119.957 119.800 0.114 0.000 1.998 178 Q HA -0.261 4.080 4.340 0.002 0.000 0.209 178 Q C 2.233 178.310 176.000 0.128 0.000 1.002 178 Q CA 1.964 57.826 55.803 0.098 0.000 0.858 178 Q CB -0.776 28.006 28.738 0.073 0.000 0.932 178 Q HN 0.447 nan 8.270 nan 0.000 0.416 179 A N 0.829 123.749 122.820 0.167 0.000 1.927 179 A HA -0.241 4.080 4.320 0.002 0.000 0.220 179 A C 2.214 179.974 177.584 0.292 0.000 1.185 179 A CA 1.864 54.035 52.037 0.224 0.000 0.639 179 A CB -0.948 18.184 19.000 0.220 0.000 0.820 179 A HN 0.452 nan 8.150 nan 0.000 0.451 180 I N -0.384 120.371 120.570 0.308 0.000 2.091 180 I HA -0.298 3.873 4.170 0.002 0.000 0.239 180 I C 2.392 178.529 176.117 0.033 0.000 1.061 180 I CA 1.796 63.134 61.300 0.064 0.000 1.317 180 I CB -0.677 37.320 38.000 -0.005 0.000 1.031 180 I HN 0.216 nan 8.210 nan 0.000 0.401 181 V N 0.331 120.284 119.914 0.065 0.000 2.282 181 V HA -0.350 3.771 4.120 0.002 0.000 0.249 181 V C 2.430 178.557 176.094 0.055 0.000 1.057 181 V CA 2.015 64.350 62.300 0.058 0.000 1.032 181 V CB -0.979 30.884 31.823 0.065 0.000 0.645 181 V HN 0.491 nan 8.190 nan 0.000 0.447 182 Q N 0.096 119.937 119.800 0.069 0.000 2.135 182 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 182 Q C 1.460 177.487 176.000 0.045 0.000 0.981 182 Q CA 1.471 57.311 55.803 0.061 0.000 0.856 182 Q CB -0.152 28.629 28.738 0.071 0.000 0.902 182 Q HN 0.707 nan 8.270 nan 0.000 0.425 183 N N -0.889 117.838 118.700 0.047 0.000 2.204 183 N HA 0.182 4.923 4.740 0.002 0.000 0.219 183 N C 0.942 176.396 175.510 -0.094 0.000 1.151 183 N CA 0.450 53.507 53.050 0.011 0.000 0.867 183 N CB 0.730 39.273 38.487 0.094 0.000 1.043 183 N HN 0.098 nan 8.380 nan 0.000 0.516 184 A N 2.885 125.635 122.820 -0.117 0.000 1.909 184 A HA -0.177 4.144 4.320 0.002 0.000 0.221 184 A C -0.315 176.917 177.584 -0.587 0.000 1.223 184 A CA 1.787 53.687 52.037 -0.229 0.000 0.658 184 A CB -1.631 17.333 19.000 -0.060 0.000 0.831 184 A HN 0.149 nan 8.150 nan 0.000 0.462 185 P HA -0.184 nan 4.420 nan 0.000 0.217 185 P C 1.244 178.198 177.300 -0.577 0.000 1.151 185 P CA 1.134 63.636 63.100 -0.997 0.000 0.849 185 P CB -0.305 31.218 31.700 -0.296 0.000 0.787 186 L N -1.758 119.305 121.223 -0.267 0.000 2.450 186 L HA -0.175 4.166 4.340 0.002 0.000 0.225 186 L C 2.398 179.249 176.870 -0.031 0.000 1.145 186 L CA 0.777 55.591 54.840 -0.043 0.000 0.801 186 L CB -0.853 41.188 42.059 -0.030 0.000 0.924 186 L HN 0.056 nan 8.230 nan 0.000 0.447 187 L N -0.004 121.103 121.223 -0.194 0.000 2.083 187 L HA -0.177 4.164 4.340 0.002 0.000 0.209 187 L C 2.637 179.476 176.870 -0.052 0.000 1.083 187 L CA 1.153 55.926 54.840 -0.112 0.000 0.752 187 L CB -0.390 41.594 42.059 -0.126 0.000 0.899 187 L HN 0.318 nan 8.230 nan 0.000 0.433 188 A N -1.691 121.079 122.820 -0.083 0.000 2.259 188 A HA -0.195 4.126 4.320 0.002 0.000 0.212 188 A C 1.729 179.194 177.584 -0.198 0.000 1.178 188 A CA 0.911 52.894 52.037 -0.091 0.000 0.734 188 A CB -0.698 18.271 19.000 -0.052 0.000 0.774 188 A HN 0.502 nan 8.150 nan 0.000 0.481 189 H N -0.690 118.359 119.070 -0.035 0.000 2.547 189 H HA 0.164 4.721 4.556 0.002 0.000 0.272 189 H C 0.279 175.590 175.328 -0.028 0.000 0.971 189 H CA 0.193 56.224 56.048 -0.029 0.000 1.245 189 H CB 0.226 29.969 29.762 -0.032 0.000 1.440 189 H HN 0.303 nan 8.280 nan 0.000 0.540 190 I N 2.650 123.258 120.570 0.062 0.000 2.474 190 I HA -0.015 4.156 4.170 0.002 0.000 0.287 190 I C 1.075 177.192 176.117 -0.001 0.000 1.048 190 I CA -0.391 60.926 61.300 0.029 0.000 1.383 190 I CB 0.826 38.836 38.000 0.016 0.000 1.412 190 I HN 0.045 nan 8.210 nan 0.000 0.531 191 S N 4.772 120.472 115.700 -0.000 0.000 2.552 191 S HA 0.105 4.576 4.470 0.002 0.000 0.289 191 S C 1.370 175.952 174.600 -0.029 0.000 1.304 191 S CA -0.797 57.394 58.200 -0.015 0.000 1.063 191 S CB 0.900 64.097 63.200 -0.005 0.000 0.848 191 S HN 0.398 nan 8.310 nan 0.000 0.499 192 V N 3.068 122.948 119.914 -0.056 0.000 2.250 192 V HA -0.265 3.856 4.120 0.002 0.000 0.250 192 V C 2.601 178.680 176.094 -0.026 0.000 1.060 192 V CA 2.545 64.793 62.300 -0.086 0.000 1.030 192 V CB -1.481 30.270 31.823 -0.120 0.000 0.643 192 V HN 0.919 nan 8.190 nan 0.000 0.445 193 E N -0.037 120.158 120.200 -0.008 0.000 2.082 193 E HA -0.217 4.134 4.350 0.002 0.000 0.215 193 E C 1.620 178.246 176.600 0.043 0.000 1.048 193 E CA 1.516 57.929 56.400 0.020 0.000 0.869 193 E CB -0.248 29.457 29.700 0.009 0.000 0.773 193 E HN 0.535 nan 8.360 nan 0.000 0.466 201 K N 1.704 122.010 120.400 -0.158 0.000 2.057 201 K HA 0.072 4.393 4.320 0.002 0.000 0.206 201 K C 2.313 178.789 176.600 -0.206 0.000 1.050 201 K CA 1.094 57.279 56.287 -0.170 0.000 0.935 201 K CB 0.055 32.455 32.500 -0.168 0.000 0.715 201 K HN 0.020 nan 8.250 nan 0.000 0.439 202 L N 1.383 122.472 121.223 -0.224 0.000 2.081 202 L HA -0.215 4.126 4.340 0.002 0.000 0.212 202 L C 1.975 178.654 176.870 -0.318 0.000 1.080 202 L CA 1.266 55.959 54.840 -0.244 0.000 0.754 202 L CB -0.088 41.836 42.059 -0.224 0.000 0.893 202 L HN 0.220 nan 8.230 nan 0.000 0.433 203 L N -0.915 120.078 121.223 -0.383 0.000 2.217 203 L HA -0.062 4.279 4.340 0.002 0.000 0.211 203 L C 2.221 178.935 176.870 -0.259 0.000 1.107 203 L CA 0.908 55.482 54.840 -0.443 0.000 0.783 203 L CB -0.645 41.081 42.059 -0.556 0.000 0.919 203 L HN 0.371 nan 8.230 nan 0.000 0.442 204 G N -0.534 108.145 108.800 -0.202 0.000 3.042 204 G HA2 0.094 4.055 3.960 0.002 0.000 0.212 204 G HA3 0.094 4.055 3.960 0.002 0.000 0.212 204 G C 0.801 175.637 174.900 -0.107 0.000 1.166 204 G CA 0.162 45.185 45.100 -0.128 0.000 0.767 204 G HN 0.356 nan 8.290 nan 0.000 0.546 205 G N 0.897 109.619 108.800 -0.130 0.000 2.380 205 G HA2 0.358 4.319 3.960 0.002 0.000 0.242 205 G HA3 0.358 4.319 3.960 0.002 0.000 0.242 205 G C -1.157 173.688 174.900 -0.091 0.000 1.298 205 G CA -0.684 44.364 45.100 -0.087 0.000 0.878 205 G HN -0.002 nan 8.290 nan 0.000 0.542 206 P HA 0.053 nan 4.420 nan 0.000 0.242 206 P C 0.397 177.359 177.300 -0.563 0.000 1.197 206 P CA 0.737 63.654 63.100 -0.305 0.000 0.765 206 P CB 0.102 31.576 31.700 -0.377 0.000 0.936 207 F N -1.781 118.167 119.950 -0.003 0.000 2.729 207 F HA 0.409 4.937 4.527 0.001 0.000 0.315 207 F C 2.096 177.863 175.800 -0.055 0.000 1.102 207 F CA -0.305 57.695 58.000 -0.000 0.000 1.204 207 F CB -0.274 38.735 39.000 0.015 0.000 1.052 207 F HN -0.165 nan 8.300 nan 0.000 0.551 208 A N 0.773 123.572 122.820 -0.036 0.000 1.958 208 A HA -0.236 4.085 4.320 0.002 0.000 0.221 208 A C 2.474 179.902 177.584 -0.260 0.000 1.178 208 A CA 1.986 53.872 52.037 -0.252 0.000 0.642 208 A CB -1.036 17.681 19.000 -0.472 0.000 0.816 208 A HN 0.346 nan 8.150 nan 0.000 0.453 209 A N 0.075 122.865 122.820 -0.051 0.000 2.104 209 A HA -0.221 4.100 4.320 0.002 0.000 0.223 209 A C 2.052 179.710 177.584 0.124 0.000 1.164 209 A CA 2.081 54.209 52.037 0.150 0.000 0.659 209 A CB -0.441 18.704 19.000 0.241 0.000 0.808 209 A HN 0.828 nan 8.150 nan 0.000 0.465 210 R N -2.835 117.720 120.500 0.091 0.000 2.531 210 R HA 0.592 4.933 4.340 0.002 0.000 0.316 210 R C 1.458 177.775 176.300 0.029 0.000 0.955 210 R CA 0.788 56.938 56.100 0.083 0.000 1.120 210 R CB -0.148 30.222 30.300 0.116 0.000 1.361 210 R HN 0.177 nan 8.270 nan 0.000 0.534 211 A N 1.637 124.441 122.820 -0.027 0.000 1.878 211 A HA 0.138 4.459 4.320 0.002 0.000 0.213 211 A C 1.966 179.505 177.584 -0.076 0.000 1.192 211 A CA 0.516 52.519 52.037 -0.057 0.000 0.619 211 A CB -0.325 18.611 19.000 -0.106 0.000 0.837 211 A HN 0.212 nan 8.150 nan 0.000 0.446 212 L N -0.088 121.051 121.223 -0.139 0.000 1.989 212 L HA -0.136 4.205 4.340 0.002 0.000 0.211 212 L C -0.469 176.391 176.870 -0.018 0.000 1.071 212 L CA 1.728 56.499 54.840 -0.115 0.000 0.749 212 L CB -1.610 40.336 42.059 -0.189 0.000 0.890 212 L HN 0.202 nan 8.230 nan 0.000 0.431 213 P HA -0.269 nan 4.420 nan 0.000 0.212 213 P C 1.835 179.157 177.300 0.038 0.000 1.174 213 P CA 1.433 64.561 63.100 0.047 0.000 0.934 213 P CB -0.093 31.645 31.700 0.063 0.000 0.791 214 L N -1.216 120.026 121.223 0.031 0.000 2.058 214 L HA -0.246 4.095 4.340 0.002 0.000 0.226 214 L C 2.354 179.243 176.870 0.031 0.000 1.089 214 L CA 1.859 56.718 54.840 0.031 0.000 0.799 214 L CB -1.518 40.556 42.059 0.024 0.000 0.900 214 L HN -0.118 nan 8.230 nan 0.000 0.442 215 L N -1.031 120.204 121.223 0.021 0.000 2.151 215 L HA -0.294 4.047 4.340 0.002 0.000 0.215 215 L C 2.280 179.181 176.870 0.052 0.000 1.084 215 L CA 2.263 57.123 54.840 0.032 0.000 0.764 215 L CB -0.811 41.263 42.059 0.024 0.000 0.891 215 L HN 0.435 nan 8.230 nan 0.000 0.435 216 A N -1.792 121.058 122.820 0.050 0.000 1.901 216 A HA -0.054 4.267 4.320 0.002 0.000 0.210 216 A C 2.121 179.738 177.584 0.054 0.000 1.208 216 A CA 0.716 52.786 52.037 0.056 0.000 0.644 216 A CB -0.437 18.595 19.000 0.054 0.000 0.863 216 A HN 0.430 nan 8.150 nan 0.000 0.454 217 E N 0.382 120.612 120.200 0.050 0.000 2.267 217 E HA -0.098 4.253 4.350 0.002 0.000 0.197 217 E C 0.666 177.297 176.600 0.052 0.000 0.998 217 E CA 1.190 57.620 56.400 0.049 0.000 0.830 217 E CB -0.224 29.504 29.700 0.046 0.000 0.751 217 E HN 0.750 nan 8.360 nan 0.000 0.491 218 T N -3.869 110.716 114.554 0.053 0.000 2.934 218 T HA 0.365 4.716 4.350 0.002 0.000 0.283 218 T C 1.362 176.104 174.700 0.069 0.000 1.005 218 T CA -0.431 61.702 62.100 0.055 0.000 1.041 218 T CB 1.765 70.658 68.868 0.041 0.000 1.042 218 T HN 0.002 nan 8.240 nan 0.000 0.505 219 G N 0.747 109.594 108.800 0.078 0.000 2.507 219 G HA2 -0.178 3.783 3.960 0.002 0.000 0.221 219 G HA3 -0.178 3.783 3.960 0.002 0.000 0.221 219 G C 1.383 176.394 174.900 0.184 0.000 1.119 219 G CA 0.721 45.898 45.100 0.130 0.000 0.751 219 G HN 0.777 nan 8.290 nan 0.000 0.574 220 L N 0.199 121.494 121.223 0.119 0.000 2.171 220 L HA -0.140 4.201 4.340 0.002 0.000 0.216 220 L C 1.651 178.636 176.870 0.191 0.000 1.084 220 L CA 0.715 55.636 54.840 0.134 0.000 0.771 220 L CB -0.646 41.444 42.059 0.053 0.000 0.890 220 L HN 0.389 nan 8.230 nan 0.000 0.437 221 N N -0.457 118.326 118.700 0.138 0.000 2.454 221 N HA 0.112 4.853 4.740 0.002 0.000 0.254 221 N C 0.803 176.338 175.510 0.042 0.000 1.228 221 N CA 0.786 53.897 53.050 0.102 0.000 0.900 221 N CB 0.661 39.192 38.487 0.073 0.000 1.089 221 N HN 0.267 nan 8.380 nan 0.000 0.449 222 A N 2.790 125.586 122.820 -0.039 0.000 3.294 222 A HA -0.208 4.113 4.320 0.002 0.000 0.242 222 A C -0.312 176.941 177.584 -0.552 0.000 1.282 222 A CA 0.919 52.805 52.037 -0.252 0.000 1.197 222 A CB -2.308 16.507 19.000 -0.308 0.000 1.145 222 A HN 0.839 nan 8.150 nan 0.000 0.898 223 Y N -1.192 119.097 120.300 -0.018 0.000 2.471 223 Y HA 0.497 5.048 4.550 0.001 0.000 0.249 223 Y C 0.765 176.608 175.900 -0.095 0.000 1.116 223 Y CA -0.209 57.858 58.100 -0.053 0.000 1.240 223 Y CB 0.634 39.066 38.460 -0.046 0.000 1.251 223 Y HN 0.340 nan 8.280 nan 0.000 0.527 224 L N 2.409 123.646 121.223 0.022 0.000 2.307 224 L HA 0.413 4.754 4.340 0.002 0.000 0.282 224 L C -2.370 174.365 176.870 -0.225 0.000 1.051 224 L CA -2.243 52.521 54.840 -0.128 0.000 0.804 224 L CB 0.864 42.951 42.059 0.046 0.000 1.197 224 L HN -0.251 nan 8.230 nan 0.000 0.431 225 P HA -0.079 nan 4.420 nan 0.000 0.259 225 P C 0.881 178.182 177.300 0.002 0.000 1.163 225 P CA 1.098 63.865 63.100 -0.556 0.000 0.760 225 P CB 0.479 31.378 31.700 -1.336 0.000 0.762 226 G N 2.952 111.874 108.800 0.203 0.000 2.228 226 G HA2 -0.305 3.656 3.960 0.002 0.000 0.270 226 G HA3 -0.305 3.656 3.960 0.002 0.000 0.270 226 G C 0.462 175.587 174.900 0.374 0.000 0.976 226 G CA 0.157 45.566 45.100 0.515 0.000 0.636 226 G HN 0.536 nan 8.290 nan 0.000 0.542 227 L N 1.106 122.518 121.223 0.314 0.000 2.968 227 L HA 0.549 4.890 4.340 0.002 0.000 0.235 227 L C 1.339 178.255 176.870 0.077 0.000 1.323 227 L CA 0.064 55.035 54.840 0.218 0.000 1.159 227 L CB 0.015 42.241 42.059 0.278 0.000 1.523 227 L HN 0.402 nan 8.230 nan 0.000 0.468 228 A N -0.147 122.695 122.820 0.036 0.000 2.354 228 A HA 0.509 4.830 4.320 0.002 0.000 0.281 228 A C 1.422 178.994 177.584 -0.020 0.000 1.174 228 A CA 0.404 52.425 52.037 -0.027 0.000 0.828 228 A CB 0.276 19.253 19.000 -0.039 0.000 1.099 228 A HN 0.662 nan 8.150 nan 0.000 0.516 229 G N 2.335 111.117 108.800 -0.030 0.000 2.200 229 G HA2 -0.295 3.666 3.960 0.002 0.000 0.267 229 G HA3 -0.295 3.666 3.960 0.002 0.000 0.267 229 G C 0.783 175.682 174.900 -0.002 0.000 0.993 229 G CA 0.857 45.947 45.100 -0.018 0.000 0.701 229 G HN 0.752 nan 8.290 nan 0.000 0.524 230 K N 0.117 120.522 120.400 0.008 0.000 2.551 230 K HA 0.102 4.423 4.320 0.002 0.000 0.192 230 K C 1.878 178.495 176.600 0.028 0.000 1.027 230 K CA 0.786 57.081 56.287 0.013 0.000 1.059 230 K CB 0.061 32.570 32.500 0.015 0.000 0.831 230 K HN 0.558 nan 8.250 nan 0.000 0.508 231 E N 1.623 121.841 120.200 0.029 0.000 2.240 231 E HA -0.295 4.056 4.350 0.002 0.000 0.236 231 E C 1.612 178.239 176.600 0.046 0.000 1.085 231 E CA 2.285 58.708 56.400 0.038 0.000 0.979 231 E CB -0.187 29.531 29.700 0.031 0.000 0.845 231 E HN 0.288 nan 8.360 nan 0.000 0.483 232 K N 0.028 120.452 120.400 0.040 0.000 2.015 232 K HA -0.272 4.049 4.320 0.002 0.000 0.220 232 K C 2.255 178.893 176.600 0.065 0.000 1.055 232 K CA 1.950 58.266 56.287 0.048 0.000 0.951 232 K CB -0.333 32.190 32.500 0.037 0.000 0.725 232 K HN 0.213 nan 8.250 nan 0.000 0.449 233 Q N 0.821 120.654 119.800 0.056 0.000 2.096 233 Q HA -0.195 4.146 4.340 0.002 0.000 0.208 233 Q C 2.373 178.432 176.000 0.099 0.000 0.993 233 Q CA 1.552 57.396 55.803 0.068 0.000 0.862 233 Q CB -0.637 28.118 28.738 0.029 0.000 0.915 233 Q HN 0.412 nan 8.270 nan 0.000 0.416 234 L N 0.248 121.521 121.223 0.084 0.000 2.012 234 L HA -0.204 4.137 4.340 0.002 0.000 0.210 234 L C 2.850 179.792 176.870 0.120 0.000 1.073 234 L CA 1.419 56.315 54.840 0.094 0.000 0.748 234 L CB -0.431 41.670 42.059 0.070 0.000 0.891 234 L HN 0.227 nan 8.230 nan 0.000 0.431 235 R N -0.148 120.416 120.500 0.106 0.000 2.081 235 R HA -0.147 4.194 4.340 0.002 0.000 0.235 235 R C 2.292 178.684 176.300 0.153 0.000 1.131 235 R CA 1.197 57.364 56.100 0.112 0.000 0.960 235 R CB -0.308 30.044 30.300 0.087 0.000 0.856 235 R HN 0.348 nan 8.270 nan 0.000 0.436 236 L N 0.022 121.345 121.223 0.167 0.000 2.191 236 L HA -0.150 4.191 4.340 0.002 0.000 0.212 236 L C 2.541 179.613 176.870 0.337 0.000 1.103 236 L CA 0.944 55.911 54.840 0.212 0.000 0.769 236 L CB -0.597 41.584 42.059 0.203 0.000 0.908 236 L HN 0.280 nan 8.230 nan 0.000 0.438 237 A N 0.318 123.358 122.820 0.366 0.000 2.032 237 A HA -0.239 4.082 4.320 0.002 0.000 0.221 237 A C 2.590 180.562 177.584 0.647 0.000 1.165 237 A CA 1.595 53.958 52.037 0.544 0.000 0.645 237 A CB -0.553 18.676 19.000 0.380 0.000 0.807 237 A HN 0.436 nan 8.150 nan 0.000 0.453 238 A N 0.086 123.146 122.820 0.401 0.000 1.944 238 A HA -0.129 4.192 4.320 0.002 0.000 0.222 238 A C 2.503 180.303 177.584 0.361 0.000 1.237 238 A CA 2.867 55.106 52.037 0.338 0.000 0.668 238 A CB -1.242 17.884 19.000 0.209 0.000 0.830 238 A HN 1.357 nan 8.150 nan 0.000 0.471 239 A N -1.979 121.015 122.820 0.290 0.000 2.019 239 A HA 0.092 4.413 4.320 0.002 0.000 0.219 239 A C 0.881 178.513 177.584 0.080 0.000 1.164 239 A CA 0.592 52.703 52.037 0.122 0.000 0.644 239 A CB -0.584 18.411 19.000 -0.008 0.000 0.805 239 A HN 0.521 nan 8.150 nan 0.000 0.449 240 Y N -0.004 120.350 120.300 0.090 0.000 2.610 240 Y HA 0.095 4.646 4.550 0.002 0.000 0.332 240 Y C 1.317 177.123 175.900 -0.157 0.000 1.201 240 Y CA 0.145 58.166 58.100 -0.133 0.000 1.465 240 Y CB 0.403 38.556 38.460 -0.512 0.000 1.283 240 Y HN 0.100 nan 8.280 nan 0.000 0.563 241 R N 3.738 124.228 120.500 -0.016 0.000 4.624 241 R HA -0.074 4.267 4.340 0.002 0.000 0.214 241 R C 0.351 176.714 176.300 0.106 0.000 2.026 241 R CA -0.046 56.087 56.100 0.055 0.000 1.676 241 R CB -0.499 29.821 30.300 0.032 0.000 1.291 241 R HN 0.891 nan 8.270 nan 0.000 0.739 242 W N 1.541 122.921 121.300 0.133 0.000 2.287 242 W HA -0.253 4.407 4.660 0.001 0.000 0.341 242 W C -0.479 176.065 176.519 0.042 0.000 1.361 242 W CA 1.388 58.774 57.345 0.068 0.000 1.241 242 W CB -1.942 27.527 29.460 0.016 0.000 1.120 242 W HN 0.280 nan 8.180 nan 0.000 0.468 243 P HA -0.311 nan 4.420 nan 0.000 0.227 243 P C 1.221 178.627 177.300 0.177 0.000 1.154 243 P CA 2.469 65.661 63.100 0.153 0.000 0.879 243 P CB -0.640 31.124 31.700 0.106 0.000 0.779 244 W N -0.301 121.021 121.300 0.037 0.000 2.937 244 W HA 0.042 4.703 4.660 0.002 0.000 0.245 244 W C -0.131 176.406 176.519 0.031 0.000 1.306 244 W CA 0.031 57.389 57.345 0.021 0.000 1.470 244 W CB -0.077 29.387 29.460 0.007 0.000 1.132 244 W HN -0.155 nan 8.180 nan 0.000 0.675 245 L N 1.900 123.117 121.223 -0.011 0.000 2.534 245 L HA -0.057 4.284 4.340 0.002 0.000 0.271 245 L C 1.500 178.228 176.870 -0.237 0.000 1.178 245 L CA 0.132 54.913 54.840 -0.097 0.000 0.907 245 L CB 0.565 42.631 42.059 0.012 0.000 1.164 245 L HN -0.086 nan 8.230 nan 0.000 0.482 246 A N 4.012 126.628 122.820 -0.340 0.000 1.874 246 A HA 0.327 4.648 4.320 0.002 0.000 0.214 246 A C 1.019 178.481 177.584 -0.202 0.000 1.189 246 A CA 1.168 52.988 52.037 -0.361 0.000 0.615 246 A CB 0.037 18.800 19.000 -0.394 0.000 0.830 246 A HN 0.740 nan 8.150 nan 0.000 0.443 247 A N -2.119 120.618 122.820 -0.138 0.000 2.386 247 A HA 0.640 4.961 4.320 0.002 0.000 0.308 247 A C 0.933 178.493 177.584 -0.040 0.000 1.128 247 A CA -0.224 51.763 52.037 -0.084 0.000 0.789 247 A CB 0.715 19.671 19.000 -0.072 0.000 1.325 247 A HN 0.311 nan 8.150 nan 0.000 0.437 248 R N -0.166 120.329 120.500 -0.008 0.000 2.143 248 R HA -0.256 4.085 4.340 0.002 0.000 0.239 248 R C 1.702 178.097 176.300 0.158 0.000 1.126 248 R CA 2.743 58.879 56.100 0.060 0.000 0.927 248 R CB -0.427 29.937 30.300 0.106 0.000 0.860 248 R HN 0.914 nan 8.270 nan 0.000 0.433 249 E N 0.580 120.867 120.200 0.144 0.000 2.068 249 E HA -0.250 4.101 4.350 0.002 0.000 0.207 249 E C 1.862 178.545 176.600 0.139 0.000 1.032 249 E CA 2.164 58.657 56.400 0.156 0.000 0.839 249 E CB -0.457 29.288 29.700 0.075 0.000 0.758 249 E HN 0.516 nan 8.360 nan 0.000 0.457 250 E N 0.343 120.582 120.200 0.065 0.000 2.114 250 E HA -0.257 4.094 4.350 0.002 0.000 0.199 250 E C 2.241 178.861 176.600 0.034 0.000 1.008 250 E CA 1.257 57.681 56.400 0.039 0.000 0.810 250 E CB -0.158 29.544 29.700 0.003 0.000 0.739 250 E HN 0.127 nan 8.360 nan 0.000 0.456 251 R N 0.011 120.518 120.500 0.012 0.000 2.113 251 R HA -0.187 4.154 4.340 0.002 0.000 0.231 251 R C 2.061 178.355 176.300 -0.011 0.000 1.129 251 R CA 2.226 58.310 56.100 -0.027 0.000 0.915 251 R CB -0.423 29.756 30.300 -0.202 0.000 0.837 251 R HN 0.244 nan 8.270 nan 0.000 0.430 252 W N 0.319 121.625 121.300 0.010 0.000 2.318 252 W HA -0.240 4.421 4.660 0.003 0.000 0.313 252 W C 2.447 178.986 176.519 0.033 0.000 1.221 252 W CA 1.151 58.488 57.345 -0.014 0.000 1.266 252 W CB -0.646 28.772 29.460 -0.070 0.000 1.150 252 W HN 0.347 nan 8.180 nan 0.000 0.496 253 A N 0.451 123.427 122.820 0.260 0.000 1.883 253 A HA -0.344 3.977 4.320 0.002 0.000 0.222 253 A C 1.920 179.556 177.584 0.086 0.000 1.339 253 A CA 2.464 54.587 52.037 0.144 0.000 0.692 253 A CB -1.390 17.661 19.000 0.084 0.000 0.845 253 A HN 0.323 nan 8.150 nan 0.000 0.467 254 L N -1.188 120.033 121.223 -0.004 0.000 2.079 254 L HA -0.165 4.176 4.340 0.002 0.000 0.210 254 L C 2.327 179.128 176.870 -0.115 0.000 1.081 254 L CA 1.940 56.679 54.840 -0.168 0.000 0.752 254 L CB -0.435 41.371 42.059 -0.422 0.000 0.896 254 L HN 0.488 nan 8.230 nan 0.000 0.433 255 L N -0.983 120.319 121.223 0.131 0.000 2.043 255 L HA -0.267 4.074 4.340 0.002 0.000 0.212 255 L C 2.435 179.385 176.870 0.134 0.000 1.075 255 L CA 1.897 56.878 54.840 0.234 0.000 0.752 255 L CB -1.130 41.055 42.059 0.210 0.000 0.891 255 L HN 0.396 nan 8.230 nan 0.000 0.432 256 C N -1.021 118.368 119.300 0.148 0.000 2.548 256 C HA -0.190 4.271 4.460 0.002 0.000 0.284 256 C C 2.692 177.667 174.990 -0.025 0.000 1.252 256 C CA 0.991 60.036 59.018 0.045 0.000 1.725 256 C CB -1.306 26.499 27.740 0.107 0.000 2.098 256 C HN 0.787 nan 8.230 nan 0.000 0.471 257 H N 0.717 119.719 119.070 -0.113 0.000 2.501 257 H HA -0.157 4.400 4.556 0.002 0.000 0.296 257 H C 1.790 176.993 175.328 -0.208 0.000 1.115 257 H CA 1.731 57.678 56.048 -0.169 0.000 1.242 257 H CB 0.020 29.671 29.762 -0.185 0.000 1.363 257 H HN 0.462 nan 8.280 nan 0.000 0.537 258 A N -0.424 122.302 122.820 -0.157 0.000 2.220 258 A HA 0.203 4.524 4.320 0.002 0.000 0.211 258 A C 1.654 179.181 177.584 -0.095 0.000 1.176 258 A CA -0.029 51.875 52.037 -0.223 0.000 0.834 258 A CB 0.185 18.748 19.000 -0.728 0.000 0.868 258 A HN 0.423 nan 8.150 nan 0.000 0.488 259 L N -0.543 120.619 121.223 -0.103 0.000 2.700 259 L HA 0.241 4.582 4.340 0.002 0.000 0.234 259 L C 1.400 178.191 176.870 -0.130 0.000 1.156 259 L CA 0.304 55.086 54.840 -0.097 0.000 0.946 259 L CB 0.030 42.011 42.059 -0.130 0.000 1.216 259 L HN 0.467 nan 8.230 nan 0.000 0.493 260 G N 1.227 109.935 108.800 -0.153 0.000 2.390 260 G HA2 -0.254 3.707 3.960 0.002 0.000 0.299 260 G HA3 -0.254 3.707 3.960 0.002 0.000 0.299 260 G C 0.247 175.054 174.900 -0.156 0.000 1.002 260 G CA 0.181 45.178 45.100 -0.173 0.000 0.979 260 G HN 0.158 nan 8.290 nan 0.000 0.513 261 V N 0.357 120.168 119.914 -0.172 0.000 2.811 261 V HA 0.157 4.278 4.120 0.002 0.000 0.302 261 V C 1.527 177.558 176.094 -0.105 0.000 1.063 261 V CA 0.638 62.831 62.300 -0.179 0.000 1.088 261 V CB 1.427 33.094 31.823 -0.260 0.000 0.982 261 V HN 0.711 nan 8.190 nan 0.000 0.485 262 Q N 3.382 123.135 119.800 -0.079 0.000 2.010 262 Q HA 0.192 4.533 4.340 0.002 0.000 0.215 262 Q C -0.031 175.962 176.000 -0.012 0.000 0.984 262 Q CA 0.089 55.867 55.803 -0.042 0.000 0.853 262 Q CB 0.153 28.870 28.738 -0.034 0.000 0.922 262 Q HN 0.734 nan 8.270 nan 0.000 0.478 263 E N 2.165 122.369 120.200 0.007 0.000 2.105 263 E HA 0.080 4.431 4.350 0.002 0.000 0.285 263 E C 0.722 177.362 176.600 0.068 0.000 1.055 263 E CA -0.008 56.410 56.400 0.031 0.000 0.843 263 E CB 1.097 30.816 29.700 0.032 0.000 1.067 263 E HN 0.373 nan 8.360 nan 0.000 0.398 264 S N 4.238 119.982 115.700 0.073 0.000 2.359 264 S HA -0.254 4.217 4.470 0.002 0.000 0.224 264 S C 1.864 176.541 174.600 0.127 0.000 1.035 264 S CA 0.520 58.791 58.200 0.119 0.000 1.018 264 S CB -0.064 63.189 63.200 0.088 0.000 0.876 264 S HN 0.464 nan 8.310 nan 0.000 0.448 265 R N 2.058 122.601 120.500 0.071 0.000 2.115 265 R HA -0.083 4.258 4.340 0.002 0.000 0.239 265 R C -0.585 175.744 176.300 0.048 0.000 1.133 265 R CA 2.281 58.406 56.100 0.041 0.000 0.935 265 R CB -1.911 28.403 30.300 0.025 0.000 0.853 265 R HN 0.357 nan 8.270 nan 0.000 0.433 266 P HA -0.154 nan 4.420 nan 0.000 0.213 266 P C 1.282 178.653 177.300 0.117 0.000 1.170 266 P CA 1.030 64.175 63.100 0.075 0.000 0.898 266 P CB -0.382 31.368 31.700 0.084 0.000 0.787 267 F N 0.752 120.724 119.950 0.036 0.000 2.021 267 F HA -0.262 4.266 4.527 0.001 0.000 0.297 267 F C 2.051 177.927 175.800 0.127 0.000 1.152 267 F CA 1.720 59.777 58.000 0.094 0.000 1.201 267 F CB -1.348 37.717 39.000 0.108 0.000 0.951 267 F HN -0.278 nan 8.300 nan 0.000 0.504 268 L N -0.163 120.979 121.223 -0.135 0.000 2.189 268 L HA -0.263 4.079 4.340 0.002 0.000 0.214 268 L C 2.701 179.395 176.870 -0.294 0.000 1.097 268 L CA 1.545 56.143 54.840 -0.403 0.000 0.764 268 L CB -0.775 41.093 42.059 -0.318 0.000 0.900 268 L HN 0.228 nan 8.230 nan 0.000 0.436 269 R N -0.059 120.349 120.500 -0.153 0.000 2.073 269 R HA -0.094 4.247 4.340 0.002 0.000 0.229 269 R C 2.490 178.721 176.300 -0.116 0.000 1.120 269 R CA 1.107 57.135 56.100 -0.119 0.000 0.967 269 R CB -0.276 29.983 30.300 -0.069 0.000 0.862 269 R HN 0.365 nan 8.270 nan 0.000 0.436 270 A N 0.164 122.909 122.820 -0.124 0.000 1.958 270 A HA -0.203 4.118 4.320 0.002 0.000 0.221 270 A C 1.253 178.682 177.584 -0.259 0.000 1.178 270 A CA 1.380 53.307 52.037 -0.183 0.000 0.642 270 A CB -0.892 17.986 19.000 -0.203 0.000 0.816 270 A HN 0.515 nan 8.150 nan 0.000 0.453 271 W N -0.346 120.740 121.300 -0.357 0.000 3.310 271 W HA 0.236 4.897 4.660 0.002 0.000 0.259 271 W C 0.680 177.043 176.519 -0.260 0.000 1.324 271 W CA 0.556 57.705 57.345 -0.327 0.000 1.636 271 W CB -0.333 28.803 29.460 -0.539 0.000 1.104 271 W HN 0.283 nan 8.180 nan 0.000 0.722 272 K N 0.072 120.436 120.400 -0.062 0.000 3.003 272 K HA -0.240 4.081 4.320 0.002 0.000 0.257 272 K C -0.023 176.537 176.600 -0.068 0.000 0.958 272 K CA 0.186 56.435 56.287 -0.063 0.000 0.707 272 K CB -1.822 30.650 32.500 -0.047 0.000 1.279 272 K HN 0.244 nan 8.250 nan 0.000 0.479 273 L N 1.408 122.547 121.223 -0.140 0.000 2.439 273 L HA 0.161 4.502 4.340 0.002 0.000 0.269 273 L C -1.272 175.523 176.870 -0.125 0.000 1.179 273 L CA -1.720 53.014 54.840 -0.177 0.000 0.828 273 L CB 0.004 41.821 42.059 -0.403 0.000 1.106 273 L HN 0.007 nan 8.230 nan 0.000 0.467 274 P HA 0.023 nan 4.420 nan 0.000 0.269 274 P C -0.074 177.183 177.300 -0.072 0.000 1.209 274 P CA -0.195 62.868 63.100 -0.062 0.000 0.776 274 P CB 0.582 32.259 31.700 -0.040 0.000 0.876 275 N N 2.674 121.339 118.700 -0.057 0.000 2.021 275 N HA -0.204 4.537 4.740 0.002 0.000 0.198 275 N C 1.548 177.028 175.510 -0.051 0.000 1.041 275 N CA 1.604 54.622 53.050 -0.054 0.000 0.862 275 N CB -0.329 38.135 38.487 -0.039 0.000 1.048 275 N HN 0.510 nan 8.380 nan 0.000 0.427 276 K N 0.675 121.051 120.400 -0.040 0.000 2.097 276 K HA -0.178 4.143 4.320 0.002 0.000 0.214 276 K C 2.122 178.702 176.600 -0.033 0.000 1.052 276 K CA 1.316 57.583 56.287 -0.032 0.000 0.932 276 K CB -0.527 31.956 32.500 -0.027 0.000 0.716 276 K HN 0.035 nan 8.250 nan 0.000 0.455 277 V N 1.068 120.956 119.914 -0.043 0.000 2.261 277 V HA -0.231 3.890 4.120 0.002 0.000 0.246 277 V C 2.356 178.408 176.094 -0.070 0.000 1.047 277 V CA 1.718 63.991 62.300 -0.046 0.000 1.015 277 V CB -0.300 31.483 31.823 -0.067 0.000 0.642 277 V HN 0.105 nan 8.190 nan 0.000 0.446 278 V N 0.046 119.894 119.914 -0.111 0.000 2.469 278 V HA -0.255 3.866 4.120 0.002 0.000 0.251 278 V C 2.172 178.236 176.094 -0.050 0.000 1.064 278 V CA 2.087 64.318 62.300 -0.114 0.000 1.066 278 V CB -0.746 31.005 31.823 -0.121 0.000 0.667 278 V HN 0.552 nan 8.190 nan 0.000 0.461 279 D N -0.119 120.259 120.400 -0.036 0.000 2.085 279 D HA -0.125 4.516 4.640 0.002 0.000 0.199 279 D C 2.241 178.541 176.300 -0.001 0.000 0.981 279 D CA 1.172 55.163 54.000 -0.015 0.000 0.834 279 D CB -0.187 40.604 40.800 -0.016 0.000 0.992 279 D HN 0.369 nan 8.370 nan 0.000 0.457 280 E N 0.371 120.569 120.200 -0.002 0.000 2.268 280 E HA -0.033 4.318 4.350 0.002 0.000 0.195 280 E C 1.671 178.288 176.600 0.030 0.000 0.995 280 E CA 0.769 57.175 56.400 0.011 0.000 0.836 280 E CB -0.164 29.539 29.700 0.005 0.000 0.763 280 E HN 0.210 nan 8.360 nan 0.000 0.491 281 A N -0.001 122.837 122.820 0.030 0.000 1.832 281 A HA -0.043 4.278 4.320 0.002 0.000 0.214 281 A C 2.479 180.098 177.584 0.059 0.000 1.200 281 A CA 1.728 53.801 52.037 0.060 0.000 0.610 281 A CB -1.428 17.603 19.000 0.053 0.000 0.842 281 A HN 0.392 nan 8.150 nan 0.000 0.444 282 G N -0.360 108.466 108.800 0.043 0.000 2.513 282 G HA2 -0.117 3.844 3.960 0.002 0.000 0.219 282 G HA3 -0.117 3.844 3.960 0.002 0.000 0.219 282 G C 1.790 176.716 174.900 0.042 0.000 1.160 282 G CA 2.104 47.230 45.100 0.044 0.000 0.767 282 G HN 0.977 nan 8.290 nan 0.000 0.571 283 A N 0.879 123.722 122.820 0.037 0.000 1.909 283 A HA -0.206 4.115 4.320 0.002 0.000 0.221 283 A C 2.437 180.054 177.584 0.055 0.000 1.223 283 A CA 2.021 54.083 52.037 0.042 0.000 0.658 283 A CB -0.491 18.531 19.000 0.037 0.000 0.831 283 A HN 0.457 nan 8.150 nan 0.000 0.462 284 I N -1.167 119.440 120.570 0.061 0.000 2.206 284 I HA -0.174 3.997 4.170 0.002 0.000 0.239 284 I C 2.445 178.597 176.117 0.058 0.000 1.078 284 I CA 0.912 62.257 61.300 0.074 0.000 1.367 284 I CB -0.566 37.478 38.000 0.073 0.000 1.078 284 I HN 0.293 nan 8.210 nan 0.000 0.413 285 L N 0.612 121.869 121.223 0.058 0.000 2.054 285 L HA -0.346 3.995 4.340 0.002 0.000 0.220 285 L C 2.689 179.583 176.870 0.041 0.000 1.081 285 L CA 2.072 56.947 54.840 0.057 0.000 0.780 285 L CB -0.830 41.269 42.059 0.067 0.000 0.893 285 L HN 0.390 nan 8.230 nan 0.000 0.438 286 T N -0.594 113.980 114.554 0.033 0.000 2.588 286 T HA -0.211 4.140 4.350 0.002 0.000 0.261 286 T C 1.876 176.571 174.700 -0.007 0.000 1.069 286 T CA 1.431 63.540 62.100 0.015 0.000 1.172 286 T CB -0.474 68.406 68.868 0.020 0.000 0.863 286 T HN 0.511 nan 8.240 nan 0.000 0.408 287 A N 1.009 123.826 122.820 -0.005 0.000 2.009 287 A HA -0.155 4.166 4.320 0.002 0.000 0.222 287 A C 2.250 179.772 177.584 -0.104 0.000 1.175 287 A CA 1.714 53.715 52.037 -0.061 0.000 0.651 287 A CB -0.966 18.042 19.000 0.013 0.000 0.815 287 A HN 0.403 nan 8.150 nan 0.000 0.459 288 L N -0.704 120.503 121.223 -0.028 0.000 2.027 288 L HA -0.019 4.322 4.340 0.002 0.000 0.206 288 L C 2.778 179.628 176.870 -0.034 0.000 1.074 288 L CA 2.166 56.992 54.840 -0.023 0.000 0.745 288 L CB -0.732 41.336 42.059 0.014 0.000 0.898 288 L HN 0.343 nan 8.230 nan 0.000 0.433 289 A N -1.122 121.689 122.820 -0.015 0.000 1.972 289 A HA -0.192 4.129 4.320 0.002 0.000 0.219 289 A C 1.987 179.540 177.584 -0.052 0.000 1.169 289 A CA 1.837 53.864 52.037 -0.017 0.000 0.635 289 A CB -0.654 18.342 19.000 -0.007 0.000 0.810 289 A HN 0.533 nan 8.150 nan 0.000 0.446 290 D N -0.234 120.117 120.400 -0.081 0.000 2.137 290 D HA 0.031 4.672 4.640 0.002 0.000 0.202 290 D C 0.391 176.592 176.300 -0.166 0.000 0.970 290 D CA 0.862 54.797 54.000 -0.107 0.000 0.837 290 D CB -0.037 40.700 40.800 -0.105 0.000 0.981 290 D HN 0.475 nan 8.370 nan 0.000 0.475 291 I N 1.308 121.728 120.570 -0.251 0.000 2.328 291 I HA 0.168 4.338 4.170 0.002 0.000 0.287 291 I C -1.945 174.044 176.117 -0.214 0.000 1.012 291 I CA -1.720 59.389 61.300 -0.318 0.000 1.195 291 I CB 2.071 39.681 38.000 -0.650 0.000 1.350 291 I HN -0.268 nan 8.210 nan 0.000 0.464 292 P HA 0.107 nan 4.420 nan 0.000 0.245 292 P C -0.410 176.843 177.300 -0.078 0.000 1.203 292 P CA 0.440 63.496 63.100 -0.074 0.000 0.792 292 P CB 0.366 32.039 31.700 -0.044 0.000 0.997 293 R N -0.845 119.579 120.500 -0.127 0.000 2.574 293 R HA 0.347 4.688 4.340 0.002 0.000 0.288 293 R C -2.504 173.669 176.300 -0.212 0.000 1.004 293 R CA -2.083 53.933 56.100 -0.141 0.000 0.895 293 R CB 0.886 31.125 30.300 -0.101 0.000 1.191 293 R HN -0.273 nan 8.270 nan 0.000 0.444 294 P HA -0.167 nan 4.420 nan 0.000 0.223 294 P C 0.195 177.221 177.300 -0.456 0.000 1.144 294 P CA 1.183 63.969 63.100 -0.523 0.000 0.783 294 P CB 0.368 31.170 31.700 -1.496 0.000 0.771 295 E N -0.277 119.714 120.200 -0.349 0.000 2.152 295 E HA -0.034 4.317 4.350 0.002 0.000 0.192 295 E C 1.948 178.554 176.600 0.010 0.000 0.983 295 E CA 1.132 57.463 56.400 -0.115 0.000 0.818 295 E CB -0.938 28.754 29.700 -0.013 0.000 0.758 295 E HN 0.172 nan 8.360 nan 0.000 0.467 296 A N 0.144 122.946 122.820 -0.030 0.000 2.238 296 A HA 0.016 4.337 4.320 0.002 0.000 0.208 296 A C -0.224 177.363 177.584 0.006 0.000 1.177 296 A CA -0.375 51.648 52.037 -0.024 0.000 0.804 296 A CB -0.632 18.316 19.000 -0.087 0.000 0.823 296 A HN 0.216 nan 8.150 nan 0.000 0.482 297 W N 1.197 122.477 121.300 -0.034 0.000 2.295 297 W HA 0.220 4.881 4.660 0.001 0.000 0.335 297 W C 0.008 176.556 176.519 0.048 0.000 1.351 297 W CA 0.955 58.309 57.345 0.014 0.000 1.273 297 W CB 0.435 29.909 29.460 0.023 0.000 1.214 297 W HN 0.074 nan 8.180 nan 0.000 0.563 298 T N 4.188 118.918 114.554 0.294 0.000 2.823 298 T HA 0.082 4.433 4.350 0.002 0.000 0.279 298 T C 1.006 175.865 174.700 0.266 0.000 0.998 298 T CA -0.940 61.288 62.100 0.213 0.000 0.994 298 T CB 1.325 70.271 68.868 0.131 0.000 0.960 298 T HN 0.299 nan 8.240 nan 0.000 0.448 299 N N 2.089 120.917 118.700 0.214 0.000 2.139 299 N HA -0.221 4.520 4.740 0.002 0.000 0.199 299 N C 1.696 177.388 175.510 0.304 0.000 1.003 299 N CA 1.784 54.968 53.050 0.223 0.000 0.892 299 N CB -0.152 38.418 38.487 0.139 0.000 1.039 299 N HN 0.731 nan 8.380 nan 0.000 0.461 300 E N 0.785 121.142 120.200 0.262 0.000 2.000 300 E HA -0.237 4.114 4.350 0.002 0.000 0.199 300 E C 2.005 178.870 176.600 0.441 0.000 1.011 300 E CA 1.438 58.050 56.400 0.353 0.000 0.836 300 E CB -0.448 29.363 29.700 0.186 0.000 0.778 300 E HN 0.580 nan 8.360 nan 0.000 0.462 301 Q N 0.688 120.690 119.800 0.336 0.000 2.077 301 Q HA -0.205 4.136 4.340 0.002 0.000 0.206 301 Q C 2.431 178.740 176.000 0.516 0.000 0.989 301 Q CA 1.332 57.331 55.803 0.327 0.000 0.853 301 Q CB -0.462 28.352 28.738 0.126 0.000 0.907 301 Q HN 0.159 nan 8.270 nan 0.000 0.418 302 L N 0.684 122.296 121.223 0.648 0.000 1.990 302 L HA -0.197 4.144 4.340 0.002 0.000 0.213 302 L C 2.252 179.386 176.870 0.440 0.000 1.072 302 L CA 1.812 56.980 54.840 0.546 0.000 0.755 302 L CB -0.737 41.570 42.059 0.414 0.000 0.889 302 L HN 0.214 nan 8.230 nan 0.000 0.432 303 F N -0.564 119.551 119.950 0.274 0.000 2.120 303 F HA -0.277 4.251 4.527 0.002 0.000 0.300 303 F C 2.492 178.342 175.800 0.084 0.000 1.095 303 F CA 1.967 60.058 58.000 0.151 0.000 1.249 303 F CB -0.351 38.705 39.000 0.093 0.000 0.995 303 F HN 0.128 nan 8.300 nan 0.000 0.480 304 S N 0.028 115.958 115.700 0.382 0.000 2.348 304 S HA -0.131 4.340 4.470 0.002 0.000 0.221 304 S C 2.148 176.817 174.600 0.114 0.000 1.033 304 S CA 1.144 59.481 58.200 0.229 0.000 1.010 304 S CB -0.693 62.685 63.200 0.298 0.000 0.891 304 S HN 0.511 nan 8.310 nan 0.000 0.442 305 A N 0.392 123.332 122.820 0.201 0.000 2.119 305 A HA 0.467 4.788 4.320 0.002 0.000 0.216 305 A C 1.193 178.800 177.584 0.039 0.000 1.152 305 A CA 0.741 52.873 52.037 0.157 0.000 0.708 305 A CB -0.965 18.225 19.000 0.317 0.000 0.805 305 A HN 0.994 nan 8.150 nan 0.000 0.460 306 G N -0.638 108.169 108.800 0.011 0.000 3.347 306 G HA2 -0.058 3.903 3.960 0.002 0.000 0.597 306 G HA3 -0.058 3.903 3.960 0.002 0.000 0.597 306 G C 0.323 175.009 174.900 -0.357 0.000 0.831 306 G CA 0.054 45.085 45.100 -0.115 0.000 0.778 306 G HN 1.095 nan 8.290 nan 0.000 0.459 307 L N 1.618 122.301 121.223 -0.900 0.000 2.184 307 L HA -0.295 4.046 4.340 0.002 0.000 0.236 307 L C 2.722 179.283 176.870 -0.515 0.000 1.120 307 L CA 3.400 57.655 54.840 -0.974 0.000 0.844 307 L CB -0.494 40.688 42.059 -1.460 0.000 0.932 307 L HN 0.816 nan 8.230 nan 0.000 0.450 308 E N -0.523 119.435 120.200 -0.403 0.000 2.068 308 E HA -0.305 4.046 4.350 0.002 0.000 0.207 308 E C 2.353 178.836 176.600 -0.194 0.000 1.032 308 E CA 1.947 58.190 56.400 -0.261 0.000 0.839 308 E CB -0.519 29.065 29.700 -0.192 0.000 0.758 308 E HN 0.571 nan 8.360 nan 0.000 0.457 309 R N 0.293 120.709 120.500 -0.140 0.000 2.083 309 R HA -0.137 4.204 4.340 0.002 0.000 0.237 309 R C 2.335 178.626 176.300 -0.015 0.000 1.137 309 R CA 1.426 57.500 56.100 -0.044 0.000 0.951 309 R CB -0.312 29.994 30.300 0.010 0.000 0.851 309 R HN 0.178 nan 8.270 nan 0.000 0.434 310 A N 1.407 124.164 122.820 -0.105 0.000 1.896 310 A HA -0.238 4.083 4.320 0.002 0.000 0.220 310 A C 2.237 179.696 177.584 -0.209 0.000 1.206 310 A CA 1.939 53.796 52.037 -0.300 0.000 0.647 310 A CB -0.884 17.664 19.000 -0.753 0.000 0.828 310 A HN 0.352 nan 8.150 nan 0.000 0.455 311 L N -0.826 120.252 121.223 -0.243 0.000 1.989 311 L HA -0.193 4.148 4.340 0.002 0.000 0.211 311 L C 2.835 179.736 176.870 0.053 0.000 1.071 311 L CA 1.629 56.351 54.840 -0.197 0.000 0.749 311 L CB -0.919 40.825 42.059 -0.524 0.000 0.890 311 L HN 0.336 nan 8.230 nan 0.000 0.431 312 S N -0.108 115.588 115.700 -0.006 0.000 2.392 312 S HA -0.193 4.278 4.470 0.002 0.000 0.232 312 S C 2.058 176.739 174.600 0.136 0.000 1.041 312 S CA 1.560 59.799 58.200 0.064 0.000 1.026 312 S CB -0.465 62.742 63.200 0.012 0.000 0.845 312 S HN 0.201 nan 8.310 nan 0.000 0.465 313 V N 2.020 122.034 119.914 0.167 0.000 2.219 313 V HA -0.190 3.931 4.120 0.002 0.000 0.248 313 V C 2.535 178.762 176.094 0.221 0.000 1.053 313 V CA 1.801 64.231 62.300 0.216 0.000 1.009 313 V CB -0.715 31.335 31.823 0.377 0.000 0.636 313 V HN 0.373 nan 8.190 nan 0.000 0.445 314 E N 0.067 120.437 120.200 0.284 0.000 2.160 314 E HA -0.186 4.165 4.350 0.002 0.000 0.195 314 E C 2.293 179.019 176.600 0.211 0.000 0.991 314 E CA 1.849 58.399 56.400 0.250 0.000 0.810 314 E CB -0.668 29.204 29.700 0.288 0.000 0.742 314 E HN 0.638 nan 8.360 nan 0.000 0.466 315 T N 0.913 115.653 114.554 0.309 0.000 2.732 315 T HA -0.077 4.274 4.350 0.002 0.000 0.261 315 T C 2.154 176.968 174.700 0.191 0.000 1.040 315 T CA 1.313 63.593 62.100 0.300 0.000 1.145 315 T CB -0.225 68.889 68.868 0.410 0.000 0.866 315 T HN -0.024 nan 8.240 nan 0.000 0.427 316 V N 2.013 122.005 119.914 0.129 0.000 2.317 316 V HA -0.263 3.858 4.120 0.002 0.000 0.251 316 V C 2.560 178.675 176.094 0.034 0.000 1.065 316 V CA 2.007 64.332 62.300 0.042 0.000 1.049 316 V CB -0.721 31.105 31.823 0.004 0.000 0.651 316 V HN 0.391 nan 8.190 nan 0.000 0.450 317 R N 0.214 120.754 120.500 0.067 0.000 2.081 317 R HA -0.153 4.188 4.340 0.002 0.000 0.235 317 R C 2.327 178.677 176.300 0.084 0.000 1.131 317 R CA 1.643 57.787 56.100 0.073 0.000 0.960 317 R CB -0.406 29.942 30.300 0.079 0.000 0.856 317 R HN 0.505 nan 8.270 nan 0.000 0.436 318 A N 0.964 123.830 122.820 0.076 0.000 1.877 318 A HA -0.082 4.239 4.320 0.002 0.000 0.216 318 A C 2.366 179.965 177.584 0.025 0.000 1.186 318 A CA 1.607 53.666 52.037 0.035 0.000 0.620 318 A CB -0.815 18.200 19.000 0.024 0.000 0.822 318 A HN 0.513 nan 8.150 nan 0.000 0.443 319 A N -1.743 121.119 122.820 0.069 0.000 2.084 319 A HA -0.070 4.251 4.320 0.002 0.000 0.221 319 A C 1.884 179.496 177.584 0.046 0.000 1.161 319 A CA 1.892 53.953 52.037 0.039 0.000 0.653 319 A CB -0.559 18.436 19.000 -0.008 0.000 0.802 319 A HN 0.806 nan 8.150 nan 0.000 0.457 320 F N 0.580 120.461 119.950 -0.114 0.000 2.399 320 F HA 0.015 4.543 4.527 0.002 0.000 0.282 320 F C 2.612 178.280 175.800 -0.220 0.000 1.027 320 F CA 1.877 59.745 58.000 -0.219 0.000 1.333 320 F CB -0.830 38.081 39.000 -0.149 0.000 1.132 320 F HN 0.237 nan 8.300 nan 0.000 0.590 321 T N -1.858 112.432 114.554 -0.440 0.000 2.652 321 T HA 0.112 4.463 4.350 0.002 0.000 0.267 321 T C 1.981 176.468 174.700 -0.356 0.000 1.039 321 T CA 1.962 63.767 62.100 -0.491 0.000 1.153 321 T CB -1.101 67.647 68.868 -0.199 0.000 0.863 321 T HN 0.863 nan 8.240 nan 0.000 0.428 322 G N 1.165 109.836 108.800 -0.214 0.000 2.380 322 G HA2 0.157 4.118 3.960 0.002 0.000 0.197 322 G HA3 0.157 4.118 3.960 0.002 0.000 0.197 322 G C 0.325 175.159 174.900 -0.111 0.000 1.001 322 G CA -0.036 44.970 45.100 -0.156 0.000 0.668 322 G HN 1.138 nan 8.290 nan 0.000 0.483 323 A N 1.590 124.356 122.820 -0.089 0.000 2.477 323 A HA 0.639 4.960 4.320 0.002 0.000 0.246 323 A C -2.000 175.540 177.584 -0.073 0.000 1.078 323 A CA -0.446 51.560 52.037 -0.051 0.000 0.770 323 A CB -0.003 19.015 19.000 0.030 0.000 1.011 323 A HN 0.180 nan 8.150 nan 0.000 0.494 324 P HA 0.292 nan 4.420 nan 0.000 0.281 324 P C -2.096 175.080 177.300 -0.206 0.000 1.252 324 P CA -1.328 61.642 63.100 -0.216 0.000 0.778 324 P CB 0.607 32.157 31.700 -0.250 0.000 0.895 325 P HA -0.205 nan 4.420 nan 0.000 0.215 325 P C 1.535 178.625 177.300 -0.351 0.000 1.157 325 P CA 1.815 64.700 63.100 -0.359 0.000 0.868 325 P CB -0.416 30.828 31.700 -0.761 0.000 0.788 326 G N 0.740 109.342 108.800 -0.330 0.000 3.645 326 G HA2 -0.316 3.645 3.960 0.002 0.000 0.296 326 G HA3 -0.316 3.645 3.960 0.002 0.000 0.296 326 G C -0.798 173.984 174.900 -0.197 0.000 1.048 326 G CA 2.423 47.394 45.100 -0.216 0.000 0.970 326 G HN 0.241 nan 8.290 nan 0.000 1.298 327 P HA -0.131 nan 4.420 nan 0.000 0.215 327 P C 1.600 178.655 177.300 -0.407 0.000 1.157 327 P CA 1.893 64.703 63.100 -0.483 0.000 0.874 327 P CB -0.238 30.981 31.700 -0.802 0.000 0.790 328 W N -0.896 120.384 121.300 -0.033 0.000 2.352 328 W HA -0.161 4.500 4.660 0.002 0.000 0.322 328 W C 2.694 179.251 176.519 0.063 0.000 1.208 328 W CA 0.931 58.279 57.345 0.006 0.000 1.286 328 W CB -1.530 27.928 29.460 -0.003 0.000 1.167 328 W HN 0.139 nan 8.180 nan 0.000 0.469 329 H N -0.429 118.752 119.070 0.184 0.000 2.400 329 H HA -0.267 4.290 4.556 0.002 0.000 0.295 329 H C 2.005 177.350 175.328 0.029 0.000 1.118 329 H CA 1.548 57.641 56.048 0.075 0.000 1.256 329 H CB -0.056 29.749 29.762 0.071 0.000 1.365 329 H HN 0.140 nan 8.280 nan 0.000 0.502 330 E N 1.309 121.591 120.200 0.137 0.000 2.028 330 E HA -0.128 4.223 4.350 0.002 0.000 0.191 330 E C 2.137 178.775 176.600 0.064 0.000 0.988 330 E CA 1.303 57.738 56.400 0.058 0.000 0.799 330 E CB 0.012 29.711 29.700 -0.002 0.000 0.755 330 E HN 0.214 nan 8.360 nan 0.000 0.447 331 K N -0.111 120.342 120.400 0.089 0.000 2.020 331 K HA -0.135 4.186 4.320 0.002 0.000 0.212 331 K C 2.217 178.884 176.600 0.112 0.000 1.050 331 K CA 1.784 58.147 56.287 0.127 0.000 0.929 331 K CB -0.332 32.308 32.500 0.234 0.000 0.714 331 K HN 0.148 nan 8.250 nan 0.000 0.443 332 L N 0.185 121.464 121.223 0.093 0.000 1.990 332 L HA -0.264 4.077 4.340 0.002 0.000 0.213 332 L C 2.512 179.394 176.870 0.020 0.000 1.072 332 L CA 1.539 56.367 54.840 -0.019 0.000 0.755 332 L CB -0.468 41.492 42.059 -0.164 0.000 0.889 332 L HN 0.208 nan 8.230 nan 0.000 0.432 333 R N -0.600 119.907 120.500 0.011 0.000 2.200 333 R HA -0.158 4.183 4.340 0.002 0.000 0.234 333 R C 2.443 178.794 176.300 0.085 0.000 1.127 333 R CA 1.162 57.279 56.100 0.028 0.000 0.989 333 R CB -0.130 30.170 30.300 0.001 0.000 0.869 333 R HN 0.366 nan 8.270 nan 0.000 0.459 334 R N -0.233 120.313 120.500 0.077 0.000 2.051 334 R HA -0.002 4.339 4.340 0.002 0.000 0.225 334 R C 2.294 178.646 176.300 0.086 0.000 1.155 334 R CA 1.054 57.197 56.100 0.072 0.000 0.945 334 R CB -0.158 30.179 30.300 0.061 0.000 0.840 334 R HN 0.113 nan 8.270 nan 0.000 0.432 335 R N -0.055 120.503 120.500 0.097 0.000 2.112 335 R HA -0.212 4.129 4.340 0.002 0.000 0.242 335 R C 2.171 178.534 176.300 0.105 0.000 1.137 335 R CA 2.003 58.162 56.100 0.098 0.000 0.944 335 R CB -0.589 29.781 30.300 0.116 0.000 0.857 335 R HN 0.170 nan 8.270 nan 0.000 0.435 336 F N 1.002 120.951 119.950 -0.001 0.000 2.192 336 F HA -0.229 4.299 4.527 0.002 0.000 0.301 336 F C 2.037 177.841 175.800 0.006 0.000 1.079 336 F CA 1.547 59.542 58.000 -0.008 0.000 1.303 336 F CB -0.120 38.847 39.000 -0.055 0.000 1.024 336 F HN 0.031 nan 8.300 nan 0.000 0.494 337 A N -1.733 121.122 122.820 0.057 0.000 2.238 337 A HA 0.082 4.403 4.320 0.002 0.000 0.208 337 A C 2.027 179.588 177.584 -0.038 0.000 1.177 337 A CA 1.065 53.096 52.037 -0.010 0.000 0.804 337 A CB -0.582 18.447 19.000 0.048 0.000 0.823 337 A HN 0.324 nan 8.150 nan 0.000 0.482 338 S N -0.355 115.327 115.700 -0.030 0.000 2.503 338 S HA 0.244 4.715 4.470 0.002 0.000 0.215 338 S C 0.526 175.105 174.600 -0.034 0.000 1.003 338 S CA -0.389 57.801 58.200 -0.016 0.000 0.910 338 S CB -0.167 63.041 63.200 0.014 0.000 0.790 338 S HN 0.493 nan 8.310 nan 0.000 0.514 339 L N 3.199 124.376 121.223 -0.077 0.000 2.615 339 L HA 0.073 4.414 4.340 0.002 0.000 0.271 339 L C -1.874 174.960 176.870 -0.060 0.000 1.183 339 L CA -0.959 53.843 54.840 -0.063 0.000 0.933 339 L CB 0.067 42.051 42.059 -0.124 0.000 1.199 339 L HN 0.023 nan 8.230 nan 0.000 0.487 340 P HA -0.017 nan 4.420 nan 0.000 0.239 340 P C -0.352 176.947 177.300 -0.003 0.000 1.184 340 P CA 0.969 64.058 63.100 -0.019 0.000 0.760 340 P CB 0.049 31.737 31.700 -0.020 0.000 0.884 341 I N -6.563 114.026 120.570 0.031 0.000 2.827 341 I HA 0.465 4.636 4.170 0.002 0.000 0.298 341 I C 0.107 176.305 176.117 0.135 0.000 1.235 341 I CA -1.131 60.226 61.300 0.094 0.000 1.021 341 I CB 2.746 40.837 38.000 0.153 0.000 1.259 341 I HN -0.494 nan 8.210 nan 0.000 0.427 342 K N 1.395 121.778 120.400 -0.028 0.000 2.391 342 K HA 0.256 4.577 4.320 0.002 0.000 0.197 342 K C 0.301 176.645 176.600 -0.427 0.000 1.087 342 K CA 0.679 56.787 56.287 -0.298 0.000 1.012 342 K CB 0.828 33.116 32.500 -0.353 0.000 0.925 342 K HN 0.900 nan 8.250 nan 0.000 0.547 343 T N -3.064 111.352 114.554 -0.231 0.000 2.865 343 T HA 0.373 4.724 4.350 0.002 0.000 0.294 343 T C 0.492 175.183 174.700 -0.015 0.000 1.119 343 T CA -0.960 60.968 62.100 -0.288 0.000 1.007 343 T CB 1.873 70.645 68.868 -0.159 0.000 1.225 343 T HN -0.205 nan 8.240 nan 0.000 0.515 344 K N 0.261 120.644 120.400 -0.028 0.000 2.147 344 K HA 0.037 4.359 4.320 0.002 0.000 0.205 344 K C 2.371 178.981 176.600 0.016 0.000 1.049 344 K CA 1.297 57.598 56.287 0.024 0.000 0.936 344 K CB -0.698 31.762 32.500 -0.066 0.000 0.722 344 K HN 0.785 nan 8.250 nan 0.000 0.446 345 G N 1.370 110.161 108.800 -0.014 0.000 2.499 345 G HA2 -0.265 3.696 3.960 0.002 0.000 0.221 345 G HA3 -0.265 3.696 3.960 0.002 0.000 0.221 345 G C 1.038 175.939 174.900 0.001 0.000 1.109 345 G CA 0.707 45.799 45.100 -0.013 0.000 0.749 345 G HN 0.375 nan 8.290 nan 0.000 0.568 346 E N -0.763 119.446 120.200 0.015 0.000 2.371 346 E HA 0.076 4.427 4.350 0.002 0.000 0.194 346 E C 0.295 176.914 176.600 0.032 0.000 1.012 346 E CA -0.591 55.822 56.400 0.021 0.000 0.860 346 E CB 0.088 29.804 29.700 0.027 0.000 0.811 346 E HN 0.199 nan 8.360 nan 0.000 0.502 347 L N 1.184 122.433 121.223 0.043 0.000 2.601 347 L HA -0.101 4.240 4.340 0.002 0.000 0.277 347 L C 1.231 178.122 176.870 0.035 0.000 1.219 347 L CA 0.400 55.269 54.840 0.049 0.000 0.915 347 L CB 0.571 42.668 42.059 0.064 0.000 1.160 347 L HN -0.007 nan 8.230 nan 0.000 0.494 348 A N 4.319 127.164 122.820 0.042 0.000 2.186 348 A HA 0.047 4.368 4.320 0.002 0.000 0.219 348 A C 0.679 178.288 177.584 0.041 0.000 1.159 348 A CA 0.985 53.049 52.037 0.046 0.000 0.680 348 A CB -0.152 18.887 19.000 0.064 0.000 0.787 348 A HN 0.434 nan 8.150 nan 0.000 0.467 349 V N 0.554 120.486 119.914 0.029 0.000 2.612 349 V HA 0.278 4.399 4.120 0.002 0.000 0.301 349 V C -0.749 175.310 176.094 -0.058 0.000 1.059 349 V CA -0.644 61.648 62.300 -0.013 0.000 0.886 349 V CB 1.841 33.708 31.823 0.074 0.000 1.007 349 V HN 0.685 nan 8.190 nan 0.000 0.426 350 N N 3.437 122.062 118.700 -0.126 0.000 2.485 350 N HA 0.520 5.261 4.740 0.002 0.000 0.280 350 N C 1.348 176.765 175.510 -0.154 0.000 1.205 350 N CA 0.160 53.145 53.050 -0.109 0.000 0.959 350 N CB 1.771 40.203 38.487 -0.092 0.000 1.206 350 N HN 0.493 nan 8.380 nan 0.000 0.545 351 G N 0.243 108.970 108.800 -0.122 0.000 2.503 351 G HA2 -0.311 3.650 3.960 0.002 0.000 0.221 351 G HA3 -0.311 3.650 3.960 0.002 0.000 0.221 351 G C 1.009 175.810 174.900 -0.165 0.000 1.131 351 G CA 0.741 45.752 45.100 -0.148 0.000 0.756 351 G HN 0.681 nan 8.290 nan 0.000 0.572 352 K N 0.177 120.488 120.400 -0.149 0.000 2.439 352 K HA 0.005 4.326 4.320 0.002 0.000 0.197 352 K C 1.575 178.040 176.600 -0.225 0.000 1.041 352 K CA 0.740 56.946 56.287 -0.134 0.000 0.970 352 K CB 0.114 32.555 32.500 -0.098 0.000 0.773 352 K HN 0.226 nan 8.250 nan 0.000 0.479 353 D N 0.249 120.424 120.400 -0.375 0.000 2.213 353 D HA -0.074 4.567 4.640 0.002 0.000 0.205 353 D C 1.731 177.464 176.300 -0.944 0.000 0.961 353 D CA 0.743 54.265 54.000 -0.796 0.000 0.853 353 D CB 0.276 40.529 40.800 -0.911 0.000 0.967 353 D HN -0.079 nan 8.370 nan 0.000 0.496 354 V N 1.055 120.738 119.914 -0.384 0.000 2.871 354 V HA -0.080 4.042 4.120 0.002 0.000 0.256 354 V C 2.229 178.494 176.094 0.284 0.000 1.082 354 V CA 0.602 62.934 62.300 0.055 0.000 1.105 354 V CB 0.052 31.905 31.823 0.050 0.000 0.713 354 V HN 0.126 nan 8.190 nan 0.000 0.473 355 I N -0.073 120.577 120.570 0.134 0.000 2.188 355 I HA -0.143 4.028 4.170 0.002 0.000 0.237 355 I C 2.358 178.630 176.117 0.258 0.000 1.073 355 I CA 1.415 62.885 61.300 0.282 0.000 1.359 355 I CB -0.396 37.700 38.000 0.160 0.000 1.083 355 I HN 0.284 nan 8.210 nan 0.000 0.412 356 E N 0.219 120.502 120.200 0.138 0.000 2.492 356 E HA -0.244 4.107 4.350 0.002 0.000 0.204 356 E C 1.544 178.368 176.600 0.375 0.000 1.073 356 E CA 1.223 57.725 56.400 0.171 0.000 0.887 356 E CB -0.048 29.694 29.700 0.069 0.000 0.813 356 E HN 0.418 nan 8.360 nan 0.000 0.562 357 W N -1.346 120.065 121.300 0.186 0.000 2.777 357 W HA 0.242 4.903 4.660 0.002 0.000 0.260 357 W C 0.852 177.491 176.519 0.199 0.000 1.194 357 W CA -0.110 57.377 57.345 0.237 0.000 1.447 357 W CB 0.289 29.931 29.460 0.302 0.000 1.009 357 W HN -0.161 nan 8.180 nan 0.000 0.613 358 V N 0.874 121.043 119.914 0.424 0.000 3.039 358 V HA 0.306 4.427 4.120 0.002 0.000 0.369 358 V C 1.133 177.276 176.094 0.080 0.000 1.344 358 V CA 0.097 62.520 62.300 0.205 0.000 1.270 358 V CB -0.426 31.513 31.823 0.194 0.000 1.284 358 V HN 0.226 nan 8.190 nan 0.000 0.518 359 G N 2.145 111.022 108.800 0.129 0.000 2.040 359 G HA2 -0.286 3.675 3.960 0.002 0.000 0.246 359 G HA3 -0.286 3.675 3.960 0.002 0.000 0.246 359 G C 0.028 174.929 174.900 0.002 0.000 0.758 359 G CA 1.158 46.304 45.100 0.076 0.000 1.069 359 G HN 0.625 nan 8.290 nan 0.000 0.367 360 K N 1.492 121.909 120.400 0.028 0.000 2.469 360 K HA 0.618 4.939 4.320 0.002 0.000 0.254 360 K C -2.362 174.326 176.600 0.146 0.000 0.939 360 K CA -2.064 54.186 56.287 -0.062 0.000 0.812 360 K CB 2.579 34.785 32.500 -0.490 0.000 1.301 360 K HN 0.051 nan 8.250 nan 0.000 0.433 361 P HA 0.104 nan 4.420 nan 0.000 0.271 361 P C -0.899 176.593 177.300 0.320 0.000 1.218 361 P CA -0.410 62.795 63.100 0.175 0.000 0.780 361 P CB 0.994 32.759 31.700 0.108 0.000 0.901 362 A N 2.059 125.018 122.820 0.231 0.000 2.566 362 A HA 0.465 4.786 4.320 0.002 0.000 0.245 362 A C 0.846 178.544 177.584 0.190 0.000 1.056 362 A CA 1.034 53.184 52.037 0.188 0.000 0.757 362 A CB -0.929 18.119 19.000 0.080 0.000 0.979 362 A HN 0.799 nan 8.150 nan 0.000 0.508 363 G N 1.607 110.492 108.800 0.141 0.000 2.706 363 G HA2 0.566 4.527 3.960 0.002 0.000 0.307 363 G HA3 0.566 4.527 3.960 0.002 0.000 0.307 363 G C -2.263 172.626 174.900 -0.019 0.000 1.307 363 G CA -0.216 44.974 45.100 0.149 0.000 0.790 363 G HN 0.327 nan 8.290 nan 0.000 0.503 364 P HA 0.023 nan 4.420 nan 0.000 0.218 364 P C 1.801 179.100 177.300 -0.001 0.000 1.152 364 P CA 1.141 64.253 63.100 0.020 0.000 0.826 364 P CB -0.009 31.735 31.700 0.074 0.000 0.790 365 W N 0.159 121.477 121.300 0.030 0.000 2.336 365 W HA -0.145 4.516 4.660 0.002 0.000 0.277 365 W C 1.000 177.545 176.519 0.044 0.000 1.211 365 W CA 0.495 57.860 57.345 0.033 0.000 1.187 365 W CB -1.619 27.858 29.460 0.029 0.000 1.132 365 W HN -0.205 nan 8.180 nan 0.000 0.562 366 V N 2.165 121.346 119.914 -1.221 0.000 2.261 366 V HA -0.330 3.791 4.120 0.002 0.000 0.246 366 V C 2.886 178.708 176.094 -0.453 0.000 1.047 366 V CA 2.638 64.233 62.300 -1.176 0.000 1.015 366 V CB -1.097 30.164 31.823 -0.936 0.000 0.642 366 V HN 0.126 nan 8.190 nan 0.000 0.446 367 K N 0.331 120.576 120.400 -0.259 0.000 2.001 367 K HA -0.329 3.992 4.320 0.002 0.000 0.223 367 K C 2.109 178.688 176.600 -0.035 0.000 1.055 367 K CA 2.601 58.832 56.287 -0.094 0.000 0.965 367 K CB -0.440 32.036 32.500 -0.039 0.000 0.730 367 K HN 0.535 nan 8.250 nan 0.000 0.449 368 E N -0.236 119.960 120.200 -0.007 0.000 2.197 368 E HA -0.291 4.060 4.350 0.002 0.000 0.205 368 E C 1.859 178.492 176.600 0.055 0.000 1.029 368 E CA 1.416 57.842 56.400 0.043 0.000 0.828 368 E CB -0.200 29.550 29.700 0.083 0.000 0.737 368 E HN 0.519 nan 8.360 nan 0.000 0.464 369 A N 0.903 123.744 122.820 0.035 0.000 1.825 369 A HA -0.156 4.165 4.320 0.002 0.000 0.214 369 A C 2.192 179.835 177.584 0.097 0.000 1.206 369 A CA 1.170 53.263 52.037 0.094 0.000 0.609 369 A CB -0.800 18.228 19.000 0.047 0.000 0.851 369 A HN 0.135 nan 8.150 nan 0.000 0.445 370 L N 0.049 121.302 121.223 0.050 0.000 2.042 370 L HA -0.231 4.110 4.340 0.002 0.000 0.210 370 L C 2.391 179.345 176.870 0.141 0.000 1.076 370 L CA 1.764 56.664 54.840 0.100 0.000 0.749 370 L CB -0.698 41.403 42.059 0.070 0.000 0.893 370 L HN 0.546 nan 8.230 nan 0.000 0.432 371 D N 0.235 120.707 120.400 0.121 0.000 2.357 371 D HA -0.198 4.443 4.640 0.002 0.000 0.216 371 D C 1.618 177.749 176.300 -0.280 0.000 0.973 371 D CA 1.300 55.341 54.000 0.068 0.000 0.912 371 D CB 0.416 41.277 40.800 0.103 0.000 0.900 371 D HN 0.420 nan 8.370 nan 0.000 0.501 372 A N -0.571 122.165 122.820 -0.141 0.000 2.358 372 A HA 0.223 4.544 4.320 0.002 0.000 0.223 372 A C 2.057 179.569 177.584 -0.120 0.000 1.218 372 A CA -0.335 51.616 52.037 -0.144 0.000 0.942 372 A CB 0.143 19.182 19.000 0.065 0.000 1.005 372 A HN 0.200 nan 8.150 nan 0.000 0.514 373 I N -0.132 120.396 120.570 -0.070 0.000 2.480 373 I HA -0.145 4.026 4.170 0.002 0.000 0.251 373 I C 2.578 178.559 176.117 -0.226 0.000 1.124 373 I CA 0.982 62.191 61.300 -0.151 0.000 1.444 373 I CB -0.372 37.671 38.000 0.073 0.000 1.098 373 I HN 0.799 nan 8.210 nan 0.000 0.428 374 W N 2.221 123.415 121.300 -0.176 0.000 2.409 374 W HA -0.039 4.622 4.660 0.002 0.000 0.299 374 W C 1.957 178.271 176.519 -0.341 0.000 1.203 374 W CA 0.351 57.533 57.345 -0.271 0.000 1.298 374 W CB -1.073 28.214 29.460 -0.289 0.000 1.127 374 W HN -0.034 nan 8.180 nan 0.000 0.528 375 R N 1.097 120.924 120.500 -1.121 0.000 2.303 375 R HA -0.074 4.267 4.340 0.002 0.000 0.225 375 R C 2.298 178.296 176.300 -0.504 0.000 1.114 375 R CA 1.387 56.836 56.100 -1.086 0.000 1.007 375 R CB -0.224 29.406 30.300 -1.117 0.000 0.861 375 R HN 0.337 nan 8.270 nan 0.000 0.471 376 A N -0.534 122.007 122.820 -0.465 0.000 2.108 376 A HA 0.073 4.394 4.320 0.002 0.000 0.206 376 A C 2.014 179.352 177.584 -0.409 0.000 1.212 376 A CA -0.034 51.722 52.037 -0.467 0.000 0.843 376 A CB 0.336 18.822 19.000 -0.856 0.000 0.902 376 A HN 0.057 nan 8.150 nan 0.000 0.477 377 V N -0.267 119.447 119.914 -0.333 0.000 2.283 377 V HA -0.172 3.949 4.120 0.002 0.000 0.243 377 V C 2.506 178.516 176.094 -0.139 0.000 1.039 377 V CA 1.921 64.094 62.300 -0.212 0.000 1.016 377 V CB -0.885 30.861 31.823 -0.128 0.000 0.650 377 V HN 0.287 nan 8.190 nan 0.000 0.449 378 V N 0.806 120.647 119.914 -0.121 0.000 2.324 378 V HA -0.255 3.866 4.120 0.002 0.000 0.250 378 V C 2.014 178.078 176.094 -0.051 0.000 1.060 378 V CA 2.087 64.344 62.300 -0.072 0.000 1.042 378 V CB -0.766 31.016 31.823 -0.069 0.000 0.650 378 V HN 0.593 nan 8.190 nan 0.000 0.450 379 N N -0.047 118.597 118.700 -0.093 0.000 2.449 379 N HA 0.046 4.787 4.740 0.002 0.000 0.191 379 N C 1.465 176.940 175.510 -0.059 0.000 1.161 379 N CA 0.943 53.956 53.050 -0.062 0.000 0.863 379 N CB 0.595 39.035 38.487 -0.078 0.000 0.980 379 N HN 0.626 nan 8.380 nan 0.000 0.458 380 G N 1.441 110.195 108.800 -0.077 0.000 2.179 380 G HA2 -0.312 3.649 3.960 0.002 0.000 0.257 380 G HA3 -0.312 3.649 3.960 0.002 0.000 0.257 380 G C 0.839 175.696 174.900 -0.072 0.000 1.010 380 G CA 0.679 45.740 45.100 -0.064 0.000 0.736 380 G HN 0.469 nan 8.290 nan 0.000 0.513 381 E N -1.313 118.818 120.200 -0.115 0.000 2.051 381 E HA 0.240 4.591 4.350 0.002 0.000 0.189 381 E C 1.176 177.699 176.600 -0.129 0.000 0.979 381 E CA 1.154 57.496 56.400 -0.097 0.000 0.803 381 E CB 0.417 30.059 29.700 -0.097 0.000 0.761 381 E HN 0.606 nan 8.360 nan 0.000 0.451 382 V N 1.335 121.090 119.914 -0.264 0.000 2.876 382 V HA 0.136 4.257 4.120 0.002 0.000 0.312 382 V C -0.816 175.178 176.094 -0.167 0.000 1.085 382 V CA -0.851 61.307 62.300 -0.238 0.000 0.945 382 V CB 2.014 33.548 31.823 -0.483 0.000 1.017 382 V HN 0.063 nan 8.190 nan 0.000 0.428 383 E N 3.054 123.207 120.200 -0.079 0.000 2.455 383 E HA -0.027 4.324 4.350 0.002 0.000 0.259 383 E C -0.445 176.127 176.600 -0.046 0.000 1.245 383 E CA 0.118 56.491 56.400 -0.045 0.000 1.013 383 E CB 0.348 30.043 29.700 -0.007 0.000 0.978 383 E HN 0.643 nan 8.360 nan 0.000 0.479 384 N N 1.213 119.901 118.700 -0.020 0.000 3.025 384 N HA 0.000 4.741 4.740 0.002 0.000 0.315 384 N C -1.331 174.196 175.510 0.029 0.000 1.511 384 N CA 0.068 53.117 53.050 -0.001 0.000 1.097 384 N CB 0.284 38.770 38.487 -0.001 0.000 1.395 384 N HN 0.305 nan 8.380 nan 0.000 0.511 385 E N 0.688 120.916 120.200 0.047 0.000 2.266 385 E HA 0.153 4.504 4.350 0.002 0.000 0.268 385 E C 0.206 176.879 176.600 0.122 0.000 0.879 385 E CA -0.424 56.018 56.400 0.070 0.000 0.762 385 E CB 1.579 31.312 29.700 0.056 0.000 1.199 385 E HN 0.171 nan 8.360 nan 0.000 0.422 386 K N 2.388 122.876 120.400 0.147 0.000 1.988 386 K HA -0.309 4.012 4.320 0.002 0.000 0.221 386 K C 1.565 178.339 176.600 0.291 0.000 1.053 386 K CA 2.411 58.847 56.287 0.249 0.000 0.959 386 K CB -0.134 32.493 32.500 0.212 0.000 0.728 386 K HN 0.539 nan 8.250 nan 0.000 0.447 387 E N 0.347 120.657 120.200 0.183 0.000 2.095 387 E HA -0.283 4.068 4.350 0.002 0.000 0.212 387 E C 2.031 178.729 176.600 0.163 0.000 1.044 387 E CA 2.302 58.781 56.400 0.132 0.000 0.857 387 E CB -0.081 29.667 29.700 0.080 0.000 0.764 387 E HN 0.238 nan 8.360 nan 0.000 0.462 388 R N -0.424 120.159 120.500 0.138 0.000 2.096 388 R HA -0.023 4.318 4.340 0.002 0.000 0.235 388 R C 2.544 178.948 176.300 0.174 0.000 1.127 388 R CA 1.511 57.688 56.100 0.128 0.000 0.968 388 R CB -0.272 30.078 30.300 0.083 0.000 0.861 388 R HN 0.340 nan 8.270 nan 0.000 0.440 389 I N -0.334 120.360 120.570 0.206 0.000 2.493 389 I HA -0.284 3.887 4.170 0.002 0.000 0.254 389 I C 1.974 178.279 176.117 0.313 0.000 1.160 389 I CA 0.903 62.370 61.300 0.277 0.000 1.445 389 I CB -0.237 37.950 38.000 0.313 0.000 1.086 389 I HN 0.213 nan 8.210 nan 0.000 0.433 390 Y N 1.973 122.267 120.300 -0.010 0.000 2.060 390 Y HA -0.322 4.228 4.550 0.002 0.000 0.276 390 Y C 2.610 178.362 175.900 -0.247 0.000 1.127 390 Y CA 1.605 59.404 58.100 -0.501 0.000 1.104 390 Y CB -0.758 37.245 38.460 -0.763 0.000 0.983 390 Y HN 0.102 nan 8.280 nan 0.000 0.483 391 A N 0.212 122.911 122.820 -0.202 0.000 1.896 391 A HA -0.342 3.979 4.320 0.002 0.000 0.220 391 A C 2.178 179.668 177.584 -0.157 0.000 1.206 391 A CA 2.255 54.161 52.037 -0.217 0.000 0.647 391 A CB -2.016 16.977 19.000 -0.011 0.000 0.828 391 A HN 0.868 nan 8.150 nan 0.000 0.455 392 W N 0.176 121.392 121.300 -0.140 0.000 2.302 392 W HA -0.094 4.567 4.660 0.002 0.000 0.320 392 W C 1.018 177.472 176.519 -0.108 0.000 1.241 392 W CA 1.706 58.997 57.345 -0.091 0.000 1.264 392 W CB -0.515 28.926 29.460 -0.032 0.000 1.154 392 W HN 0.318 nan 8.180 nan 0.000 0.483 396 R N 0.619 120.858 120.500 -0.434 0.000 2.189 396 R HA 0.185 4.526 4.340 0.002 0.000 0.203 396 R C 1.172 177.289 176.300 -0.305 0.000 1.012 396 R CA 1.025 56.844 56.100 -0.467 0.000 1.015 396 R CB 0.103 29.906 30.300 -0.828 0.000 0.938 396 R HN -0.096 nan 8.270 nan 0.000 0.472 397 N N 1.601 120.149 118.700 -0.254 0.000 2.354 397 N HA -0.110 4.631 4.740 0.002 0.000 0.179 397 N C 1.471 176.897 175.510 -0.139 0.000 1.021 397 N CA 1.331 54.281 53.050 -0.168 0.000 0.887 397 N CB -0.052 38.356 38.487 -0.132 0.000 0.974 397 N HN 0.464 nan 8.380 nan 0.000 0.437 398 R N -0.555 119.858 120.500 -0.145 0.000 2.276 398 R HA 0.183 4.524 4.340 0.002 0.000 0.203 398 R C 1.370 177.606 176.300 -0.108 0.000 1.017 398 R CA 0.972 57.003 56.100 -0.115 0.000 1.010 398 R CB -0.577 29.658 30.300 -0.108 0.000 0.900 398 R HN -0.129 nan 8.270 nan 0.000 0.469 399 T N 1.051 115.528 114.554 -0.129 0.000 2.904 399 T HA 0.052 4.403 4.350 0.002 0.000 0.267 399 T C 1.371 176.015 174.700 -0.095 0.000 1.059 399 T CA 0.808 62.840 62.100 -0.114 0.000 1.137 399 T CB -0.019 68.764 68.868 -0.142 0.000 0.879 399 T HN 0.307 nan 8.240 nan 0.000 0.467 400 R N 1.222 121.662 120.500 -0.099 0.000 2.328 400 R HA 0.113 4.454 4.340 0.002 0.000 0.200 400 R C 1.237 177.497 176.300 -0.066 0.000 0.983 400 R CA 0.494 56.548 56.100 -0.077 0.000 1.062 400 R CB 0.119 30.375 30.300 -0.075 0.000 0.956 400 R HN 0.435 nan 8.270 nan 0.000 0.479 401 E N 0.120 120.279 120.200 -0.069 0.000 2.434 401 E HA 0.055 4.407 4.350 0.002 0.000 0.207 401 E C 1.154 177.723 176.600 -0.052 0.000 0.929 401 E CA 0.207 56.571 56.400 -0.059 0.000 1.001 401 E CB 0.530 30.192 29.700 -0.063 0.000 1.016 401 E HN 0.183 nan 8.360 nan 0.000 0.502 402 K N 0.684 121.051 120.400 -0.055 0.000 2.314 402 K HA 0.121 4.442 4.320 0.002 0.000 0.198 402 K C 1.608 178.183 176.600 -0.042 0.000 1.045 402 K CA 0.131 56.389 56.287 -0.047 0.000 0.988 402 K CB 0.315 32.784 32.500 -0.051 0.000 0.783 402 K HN -0.065 nan 8.250 nan 0.000 0.484 403 N N 0.447 119.120 118.700 -0.044 0.000 2.376 403 N HA -0.045 4.696 4.740 0.002 0.000 0.177 403 N C 0.933 176.424 175.510 -0.031 0.000 1.024 403 N CA 0.708 53.736 53.050 -0.037 0.000 0.893 403 N CB 0.213 38.675 38.487 -0.041 0.000 0.980 403 N HN 0.268 nan 8.380 nan 0.000 0.439 404 C N 0.000 119.280 119.300 -0.033 0.000 2.653 404 C HA 0.000 4.461 4.460 0.002 0.000 0.325 404 C CA 0.000 59.001 59.018 -0.028 0.000 1.963 404 C CB 0.000 27.724 27.740 -0.026 0.000 2.134 404 C HN 0.000 nan 8.230 nan 0.000 0.568