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 1qox_1_L DATA FIRST_RESID 2 DATA SEQUENCE SIHMFPSDFK WGVATAAYQI EGAYNEDGRG MSIWDTFAHT PGKVKNGDNG DATA SEQUENCE NVACDSYHRV EEDVQLLKDL GVKVYRFSIS WPRVLPQGTG EVNRAGLDYY DATA SEQUENCE HRLVDELLAN GIEPFCTLYH WDLPQALQDQ GGWGSRITID AFAEYAELMF DATA SEQUENCE KELGGKIKQW ITFNEPWCMA FLSNYLGVHA PGNKDLQLAI DVSHHLLVAH DATA SEQUENCE GRAVTLFREL GISGEIGIAP NTSWAVPYRR TKEDMEACLR VNGWSGDWYL DATA SEQUENCE DPIYFGEYPK FMLDWYENLG YKPPIVDGDM ELIHQPIDFI GINYYTSSMN DATA SEQUENCE RYNPGEAGGM LSSEAISMGA PKTDIGWEIY AEGLYDLLRY TADKYGNPTL DATA SEQUENCE YITENGACYN DGLSLDGRIH DQRRIDYLAM HLIQASRAIE DGINLKGYME DATA SEQUENCE WSLMDNFEWA EGYGMRFGLV HVDYDTLVRT PKDSFYWYKG VISRGWLDL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.394 174.600 -0.344 0.000 1.055 2 S CA 0.000 58.098 58.200 -0.171 0.000 1.107 2 S CB 0.000 63.089 63.200 -0.186 0.000 0.593 3 I N 6.019 126.402 120.570 -0.311 0.000 2.337 3 I HA 0.305 4.475 4.170 0.000 0.000 0.291 3 I C -0.033 175.878 176.117 -0.344 0.000 1.046 3 I CA -0.352 60.806 61.300 -0.235 0.000 1.324 3 I CB 0.502 38.375 38.000 -0.213 0.000 1.409 3 I HN 0.559 nan 8.210 nan 0.000 0.494 4 H N 7.140 126.268 119.070 0.096 0.000 2.685 4 H HA 0.289 4.845 4.556 0.000 0.000 0.286 4 H C -0.229 175.115 175.328 0.027 0.000 1.102 4 H CA -0.786 55.265 56.048 0.005 0.000 1.254 4 H CB 1.189 30.971 29.762 0.033 0.000 1.397 4 H HN 0.463 nan 8.280 nan 0.000 0.473 5 M N 2.779 122.367 119.600 -0.019 0.000 2.255 5 M HA 0.316 4.797 4.480 0.000 0.000 0.336 5 M C -1.314 174.849 176.300 -0.229 0.000 1.135 5 M CA -0.083 55.230 55.300 0.021 0.000 1.145 5 M CB 0.314 32.896 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.040 123.037 119.950 0.078 0.000 2.565 6 F HA 0.576 5.103 4.527 0.000 0.000 0.313 6 F C -2.037 173.772 175.800 0.014 0.000 1.091 6 F CA -1.859 56.083 58.000 -0.098 0.000 0.915 6 F CB 1.351 40.252 39.000 -0.165 0.000 1.208 6 F HN 0.474 nan 8.300 nan 0.000 0.453 7 P HA -0.012 nan 4.420 nan 0.000 0.266 7 P C 0.588 178.053 177.300 0.275 0.000 1.193 7 P CA 0.388 63.612 63.100 0.207 0.000 0.770 7 P CB 0.860 32.697 31.700 0.229 0.000 0.836 8 S N 1.678 117.507 115.700 0.214 0.000 2.383 8 S HA -0.164 4.306 4.470 0.000 0.000 0.229 8 S C 1.159 175.888 174.600 0.215 0.000 1.030 8 S CA 1.708 60.033 58.200 0.209 0.000 1.002 8 S CB -0.730 62.559 63.200 0.148 0.000 0.829 8 S HN 0.645 nan 8.310 nan 0.000 0.467 9 D N -0.371 120.146 120.400 0.194 0.000 2.370 9 D HA 0.000 4.640 4.640 0.000 0.000 0.230 9 D C 0.062 176.466 176.300 0.173 0.000 1.143 9 D CA -0.446 53.651 54.000 0.162 0.000 0.834 9 D CB -0.626 40.246 40.800 0.120 0.000 0.944 9 D HN 0.354 nan 8.370 nan 0.000 0.504 10 F N 2.219 122.191 119.950 0.037 0.000 2.538 10 F HA 0.146 4.673 4.527 0.000 0.000 0.371 10 F C 0.706 176.395 175.800 -0.185 0.000 1.087 10 F CA -0.379 57.555 58.000 -0.110 0.000 1.250 10 F CB 0.731 39.589 39.000 -0.237 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.004 127.020 120.400 -0.640 0.000 2.219 11 K HA 0.065 4.385 4.320 0.000 0.000 0.280 11 K C -1.216 175.125 176.600 -0.430 0.000 1.104 11 K CA -0.149 55.915 56.287 -0.372 0.000 0.925 11 K CB 0.297 32.668 32.500 -0.215 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.570 122.843 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.003 4.660 0.000 0.000 0.313 12 W C 0.887 177.432 176.519 0.044 0.000 1.267 12 W CA -0.111 57.260 57.345 0.044 0.000 1.201 12 W CB 1.382 30.820 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.562 109.602 108.800 0.400 0.000 2.682 13 G HA2 0.620 4.580 3.960 0.000 0.000 0.303 13 G HA3 0.620 4.580 3.960 0.000 0.000 0.303 13 G C -2.074 173.039 174.900 0.355 0.000 1.341 13 G CA -0.721 44.548 45.100 0.281 0.000 0.784 13 G HN 0.492 nan 8.290 nan 0.000 0.497 14 V N -1.154 118.926 119.914 0.278 0.000 3.147 14 V HA 0.899 5.019 4.120 0.000 0.000 0.306 14 V C -0.866 175.355 176.094 0.213 0.000 1.209 14 V CA 0.084 62.535 62.300 0.251 0.000 1.023 14 V CB 1.896 33.889 31.823 0.283 0.000 1.059 14 V HN 1.983 nan 8.190 nan 0.000 0.435 15 A N 2.631 125.526 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 0.000 0.000 0.299 15 A C -0.308 177.222 177.584 -0.091 0.000 1.098 15 A CA 0.068 52.155 52.037 0.083 0.000 0.737 15 A CB 2.193 21.325 19.000 0.219 0.000 1.312 15 A HN 1.584 nan 8.150 nan 0.000 0.414 16 T N -2.390 112.154 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.237 4.350 0.000 0.000 0.291 16 T C -0.528 174.240 174.700 0.113 0.000 1.095 16 T CA -0.181 61.857 62.100 -0.105 0.000 1.026 16 T CB 1.442 70.330 68.868 0.033 0.000 1.390 16 T HN 2.267 nan 8.240 nan 0.000 0.513 17 A N -0.364 122.477 122.820 0.035 0.000 2.455 17 A HA 0.882 5.202 4.320 0.000 0.000 0.300 17 A C 1.132 178.697 177.584 -0.032 0.000 1.040 17 A CA -0.338 51.611 52.037 -0.148 0.000 0.697 17 A CB 1.095 19.733 19.000 -0.603 0.000 1.265 17 A HN 1.629 nan 8.150 nan 0.000 0.407 18 A N 1.235 124.099 122.820 0.073 0.000 1.863 18 A HA -0.229 4.091 4.320 0.000 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.535 54.692 52.037 0.199 0.000 0.655 18 A CB -1.333 17.847 19.000 0.300 0.000 0.839 18 A HN 1.639 nan 8.150 nan 0.000 0.454 19 Y N 0.794 121.093 120.300 -0.001 0.000 2.403 19 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 19 Y C 2.502 178.249 175.900 -0.255 0.000 1.143 19 Y CA 2.005 60.053 58.100 -0.087 0.000 1.257 19 Y CB -0.200 38.255 38.460 -0.008 0.000 0.984 19 Y HN 0.506 nan 8.280 nan 0.000 0.550 20 Q N -0.630 118.982 119.800 -0.313 0.000 2.245 20 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 20 Q C 1.902 177.791 176.000 -0.184 0.000 0.955 20 Q CA 1.687 57.272 55.803 -0.364 0.000 0.870 20 Q CB 0.183 28.690 28.738 -0.384 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -4.289 116.212 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 0.000 0.000 0.315 21 I C 1.580 177.676 176.117 -0.035 0.000 1.262 21 I CA -0.063 61.215 61.300 -0.038 0.000 1.298 21 I CB 0.077 38.085 38.000 0.012 0.000 1.257 21 I HN -0.138 nan 8.210 nan 0.000 0.444 22 E N 2.490 122.675 120.200 -0.024 0.000 2.035 22 E HA 0.030 4.380 4.350 0.000 0.000 0.204 22 E C 1.438 177.962 176.600 -0.126 0.000 1.025 22 E CA 1.693 58.074 56.400 -0.032 0.000 0.835 22 E CB -0.459 29.246 29.700 0.009 0.000 0.764 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 G N -0.140 108.550 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.813 3.960 0.000 0.000 0.224 23 G HA3 -0.147 3.813 3.960 0.000 0.000 0.224 23 G C 0.238 175.020 174.900 -0.197 0.000 1.341 23 G CA 0.038 45.035 45.100 -0.171 0.000 0.880 23 G HN 1.106 nan 8.290 nan 0.000 0.566 24 A N -2.297 120.442 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.317 4.320 0.000 0.000 0.300 24 A C 1.199 178.653 177.584 -0.217 0.000 1.499 24 A CA 2.312 54.226 52.037 -0.206 0.000 0.759 24 A CB -2.048 16.636 19.000 -0.528 0.000 1.048 24 A HN 2.596 nan 8.150 nan 0.000 0.450 25 Y N -1.147 119.054 120.300 -0.166 0.000 2.333 25 Y HA 0.055 4.605 4.550 0.000 0.000 0.290 25 Y C 1.139 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.377 59.434 58.100 -0.071 0.000 1.228 25 Y CB -0.242 38.243 38.460 0.042 0.000 0.985 25 Y HN 0.428 nan 8.280 nan 0.000 0.542 26 N N 1.117 119.265 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.901 4.740 0.000 0.000 0.291 26 N C -1.403 173.895 175.510 -0.353 0.000 1.323 26 N CA -0.158 52.438 53.050 -0.757 0.000 0.934 26 N CB 0.036 37.892 38.487 -1.053 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.513 119.524 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 0.000 0.000 0.267 27 E C -0.779 175.749 176.600 -0.121 0.000 0.906 27 E CA -0.769 55.539 56.400 -0.153 0.000 0.781 27 E CB 1.204 30.849 29.700 -0.091 0.000 1.261 27 E HN 0.068 nan 8.360 nan 0.000 0.436 28 D N 0.949 121.340 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.437 4.640 0.000 0.000 0.235 28 D C 0.669 176.982 176.300 0.021 0.000 1.155 28 D CA 1.603 55.628 54.000 0.041 0.000 0.649 28 D CB -1.267 39.619 40.800 0.143 0.000 1.050 28 D HN 0.964 nan 8.370 nan 0.000 0.425 29 G N 0.306 109.100 108.800 -0.010 0.000 2.160 29 G HA2 -0.404 3.556 3.960 0.000 0.000 0.251 29 G HA3 -0.404 3.556 3.960 0.000 0.000 0.251 29 G C 0.344 175.243 174.900 -0.002 0.000 1.008 29 G CA 0.524 45.623 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.544 121.019 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.815 4.340 0.000 0.000 0.291 30 R C 1.056 177.347 176.300 -0.015 0.000 1.069 30 R CA 0.374 56.461 56.100 -0.022 0.000 1.022 30 R CB 0.126 30.379 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.688 112.500 108.800 0.021 0.000 2.476 31 G HA2 0.260 4.220 3.960 0.000 0.000 0.286 31 G HA3 0.260 4.220 3.960 0.000 0.000 0.286 31 G C -0.078 174.847 174.900 0.042 0.000 1.177 31 G CA -0.823 44.284 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.898 120.527 119.600 0.049 0.000 2.243 32 M HA 0.244 4.724 4.480 0.000 0.000 0.341 32 M C 0.877 177.207 176.300 0.050 0.000 1.130 32 M CA -0.276 55.082 55.300 0.097 0.000 1.162 32 M CB 0.981 33.651 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.097 117.835 115.700 0.063 0.000 2.739 33 S HA 0.574 5.044 4.470 0.000 0.000 0.306 33 S C 1.163 175.764 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.945 64.191 63.200 0.076 0.000 1.133 33 S HN 0.733 nan 8.310 nan 0.000 0.541 34 I N -2.871 117.696 120.570 -0.006 0.000 2.454 34 I HA 0.030 4.200 4.170 0.000 0.000 0.254 34 I C 1.658 177.675 176.117 -0.167 0.000 1.156 34 I CA 0.995 62.244 61.300 -0.084 0.000 1.433 34 I CB -0.402 37.528 38.000 -0.116 0.000 1.082 34 I HN 0.627 nan 8.210 nan 0.000 0.432 35 W N 2.158 123.368 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.632 4.660 0.000 0.000 0.273 35 W C 1.958 178.271 176.519 -0.342 0.000 1.247 35 W CA 1.109 58.307 57.345 -0.246 0.000 1.288 35 W CB -0.127 29.049 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.996 119.300 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 0.000 0.000 0.197 36 D C 2.108 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.117 55.991 54.000 -0.211 0.000 0.826 36 D CB -0.419 40.410 40.800 0.047 0.000 0.973 36 D HN -0.072 nan 8.370 nan 0.000 0.460 37 T N 0.091 114.627 114.554 -0.029 0.000 2.674 37 T HA -0.169 4.181 4.350 0.000 0.000 0.265 37 T C 1.622 176.352 174.700 0.051 0.000 1.039 37 T CA 0.727 62.858 62.100 0.052 0.000 1.150 37 T CB -0.537 68.357 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.173 122.030 119.950 -0.156 0.000 2.069 38 F HA -0.084 4.443 4.527 0.000 0.000 0.298 38 F C 2.540 178.322 175.800 -0.029 0.000 1.113 38 F CA 1.230 59.122 58.000 -0.179 0.000 1.214 38 F CB -0.748 37.960 39.000 -0.487 0.000 0.978 38 F HN 0.145 nan 8.300 nan 0.000 0.474 39 A N -1.019 121.915 122.820 0.190 0.000 1.972 39 A HA -0.238 4.082 4.320 0.000 0.000 0.219 39 A C 1.884 179.513 177.584 0.075 0.000 1.169 39 A CA 1.964 54.116 52.037 0.191 0.000 0.635 39 A CB -1.408 17.733 19.000 0.236 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.446 40 H N -0.939 118.159 119.070 0.046 0.000 2.529 40 H HA 0.034 4.590 4.556 0.000 0.000 0.277 40 H C 0.047 175.358 175.328 -0.027 0.000 0.999 40 H CA 0.348 56.400 56.048 0.006 0.000 1.256 40 H CB 0.102 29.875 29.762 0.019 0.000 1.402 40 H HN 0.323 nan 8.280 nan 0.000 0.566 41 T N 3.361 117.930 114.554 0.025 0.000 2.779 41 T HA 0.101 4.451 4.350 0.000 0.000 0.296 41 T C -2.341 172.305 174.700 -0.090 0.000 0.938 41 T CA -1.391 60.672 62.100 -0.062 0.000 1.119 41 T CB 1.133 69.903 68.868 -0.164 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.188 nan 4.420 nan 0.000 0.261 42 P C 1.090 178.350 177.300 -0.067 0.000 1.183 42 P CA 0.884 63.962 63.100 -0.037 0.000 0.761 42 P CB 0.267 31.955 31.700 -0.020 0.000 0.785 43 G N 2.862 111.630 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 43 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.011 45.077 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.330 119.942 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.662 4.320 0.000 0.000 0.202 44 K C 1.102 177.612 176.600 -0.149 0.000 1.052 44 K CA 0.946 56.976 56.287 -0.428 0.000 0.961 44 K CB 0.205 32.018 32.500 -1.144 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.760 121.668 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.332 4.120 0.000 0.000 0.309 45 V C 0.008 176.165 176.094 0.104 0.000 1.052 45 V CA -1.329 61.065 62.300 0.157 0.000 0.908 45 V CB 2.181 34.191 31.823 0.311 0.000 1.001 45 V HN 0.057 nan 8.190 nan 0.000 0.431 46 K N 3.754 124.211 120.400 0.095 0.000 2.472 46 K HA -0.010 4.311 4.320 0.000 0.000 0.280 46 K C 0.817 177.460 176.600 0.071 0.000 1.028 46 K CA 0.594 56.921 56.287 0.067 0.000 1.045 46 K CB -0.034 32.496 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.453 121.192 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 4.740 0.000 0.000 0.240 47 N C 0.502 176.059 175.510 0.079 0.000 0.953 47 N CA 1.429 54.520 53.050 0.068 0.000 0.950 47 N CB -1.370 37.163 38.487 0.077 0.000 1.102 47 N HN 0.998 nan 8.380 nan 0.000 0.593 48 G N 0.006 108.859 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 48 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 48 G C -0.381 174.603 174.900 0.140 0.000 1.018 48 G CA 0.394 45.552 45.100 0.096 0.000 0.728 48 G HN 0.474 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.166 120.400 0.186 0.000 2.357 49 D HA 0.513 5.154 4.640 0.000 0.000 0.242 49 D C 0.763 177.237 176.300 0.290 0.000 1.153 49 D CA 0.716 54.873 54.000 0.263 0.000 0.918 49 D CB 0.851 41.813 40.800 0.270 0.000 1.181 49 D HN 0.724 nan 8.370 nan 0.000 0.435 50 N N -2.683 116.073 118.700 0.092 0.000 2.708 50 N HA 0.394 5.134 4.740 0.000 0.000 0.257 50 N C 0.031 175.085 175.510 -0.759 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.340 0.000 0.843 50 N CB 0.812 39.220 38.487 -0.131 0.000 1.503 50 N HN 0.202 nan 8.380 nan 0.000 0.504 51 G N -0.405 107.676 108.800 -1.198 0.000 3.379 51 G HA2 -0.025 3.935 3.960 0.000 0.000 0.253 51 G HA3 -0.025 3.935 3.960 0.000 0.000 0.253 51 G C 0.169 174.636 174.900 -0.723 0.000 1.262 51 G CA -0.307 44.001 45.100 -1.319 0.000 0.959 51 G HN 0.536 nan 8.290 nan 0.000 0.524 52 N N 0.229 118.637 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 0.000 0.000 0.191 52 N C 2.103 177.555 175.510 -0.097 0.000 1.031 52 N CA 1.380 54.200 53.050 -0.383 0.000 0.852 52 N CB -0.001 38.280 38.487 -0.343 0.000 1.018 52 N HN 0.276 nan 8.380 nan 0.000 0.423 53 V N -0.850 118.996 119.914 -0.113 0.000 3.013 53 V HA 0.383 4.503 4.120 0.000 0.000 0.238 53 V C 1.318 177.357 176.094 -0.092 0.000 1.161 53 V CA 0.679 62.942 62.300 -0.063 0.000 1.170 53 V CB -0.486 31.316 31.823 -0.035 0.000 0.917 53 V HN 0.406 nan 8.190 nan 0.000 0.478 54 A N 0.181 122.947 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.924 4.320 0.000 0.000 0.326 54 A C 1.480 179.079 177.584 0.025 0.000 1.825 54 A CA 2.134 54.172 52.037 0.001 0.000 0.710 54 A CB -2.034 16.908 19.000 -0.096 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.412 118.905 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.000 0.000 0.279 55 C C 0.982 175.969 174.990 -0.005 0.000 1.276 55 C CA 0.965 59.997 59.018 0.023 0.000 1.697 55 C CB -0.578 27.178 27.740 0.026 0.000 2.032 55 C HN 1.069 nan 8.230 nan 0.000 0.636 56 D N 0.578 120.965 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.472 4.640 0.000 0.000 0.225 56 D C 1.158 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.960 54.943 54.000 -0.029 0.000 0.805 56 D CB -1.222 39.599 40.800 0.035 0.000 1.098 56 D HN 0.384 nan 8.370 nan 0.000 0.426 57 S N -1.233 114.463 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.305 4.470 0.000 0.000 0.238 57 S C 1.338 175.970 174.600 0.053 0.000 0.998 57 S CA 0.802 59.029 58.200 0.045 0.000 0.957 57 S CB -0.257 62.999 63.200 0.093 0.000 0.764 57 S HN 0.601 nan 8.310 nan 0.000 0.514 58 Y N 1.664 121.791 120.300 -0.288 0.000 2.293 58 Y HA -0.126 4.425 4.550 0.000 0.000 0.291 58 Y C 1.670 177.376 175.900 -0.324 0.000 1.137 58 Y CA 1.537 59.260 58.100 -0.629 0.000 1.202 58 Y CB -0.198 37.764 38.460 -0.831 0.000 0.990 58 Y HN 0.468 nan 8.280 nan 0.000 0.537 59 H N -1.375 117.675 119.070 -0.032 0.000 2.594 59 H HA 0.355 4.911 4.556 0.000 0.000 0.279 59 H C 0.323 175.634 175.328 -0.028 0.000 1.042 59 H CA -0.131 55.885 56.048 -0.054 0.000 1.177 59 H CB 0.400 30.167 29.762 0.007 0.000 1.524 59 H HN 0.052 nan 8.280 nan 0.000 0.537 60 R N 0.584 121.132 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 0.000 0.000 0.362 60 R C 0.389 176.703 176.300 0.024 0.000 1.147 60 R CA -0.057 56.069 56.100 0.043 0.000 1.125 60 R CB 0.813 31.130 30.300 0.029 0.000 1.361 60 R HN 0.057 nan 8.270 nan 0.000 0.598 61 V N 0.700 120.632 119.914 0.029 0.000 2.287 61 V HA -0.277 3.843 4.120 0.000 0.000 0.248 61 V C 1.682 177.742 176.094 -0.056 0.000 1.053 61 V CA 1.980 64.269 62.300 -0.019 0.000 1.027 61 V CB -0.097 31.693 31.823 -0.054 0.000 0.646 61 V HN 0.389 nan 8.190 nan 0.000 0.447 62 E N 0.084 120.259 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.107 4.350 0.000 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.573 57.944 56.400 -0.047 0.000 0.801 62 E CB -0.299 29.381 29.700 -0.034 0.000 0.743 62 E HN 0.719 nan 8.360 nan 0.000 0.453 63 E N 0.339 120.513 120.200 -0.043 0.000 2.072 63 E HA -0.210 4.141 4.350 0.000 0.000 0.191 63 E C 1.222 177.781 176.600 -0.069 0.000 0.985 63 E CA 1.262 57.633 56.400 -0.050 0.000 0.801 63 E CB 0.078 29.754 29.700 -0.040 0.000 0.750 63 E HN 0.149 nan 8.360 nan 0.000 0.452 64 D N -0.138 120.217 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 4.640 0.000 0.000 0.193 64 D C 2.012 178.205 176.300 -0.178 0.000 0.994 64 D CA 1.330 55.258 54.000 -0.120 0.000 0.828 64 D CB -0.311 40.420 40.800 -0.114 0.000 0.963 64 D HN 0.082 nan 8.370 nan 0.000 0.450 65 V N 0.570 120.383 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.879 4.120 0.000 0.000 0.250 65 V C 2.397 178.426 176.094 -0.108 0.000 1.061 65 V CA 1.453 63.651 62.300 -0.170 0.000 1.064 65 V CB -0.502 31.241 31.823 -0.133 0.000 0.670 65 V HN 0.126 nan 8.190 nan 0.000 0.461 66 Q N 0.213 119.967 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.804 57.583 55.803 -0.040 0.000 0.844 66 Q CB -0.461 28.255 28.738 -0.037 0.000 0.898 66 Q HN 0.619 nan 8.270 nan 0.000 0.426 67 L N -0.461 120.749 121.223 -0.022 0.000 2.046 67 L HA -0.184 4.156 4.340 0.000 0.000 0.208 67 L C 2.297 179.246 176.870 0.131 0.000 1.077 67 L CA 0.941 55.817 54.840 0.059 0.000 0.747 67 L CB -0.468 41.591 42.059 -0.001 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.107 121.315 121.223 -0.026 0.000 2.046 68 L HA -0.220 4.120 4.340 0.000 0.000 0.208 68 L C 2.693 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.584 56.379 54.840 -0.076 0.000 0.747 68 L CB -0.523 41.395 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.162 119.221 120.400 -0.028 0.000 2.228 69 K HA -0.084 4.237 4.320 0.000 0.000 0.202 69 K C 1.228 177.831 176.600 0.006 0.000 1.051 69 K CA 1.091 57.366 56.287 -0.019 0.000 0.960 69 K CB -0.174 32.314 32.500 -0.020 0.000 0.743 69 K HN 0.163 nan 8.250 nan 0.000 0.458 70 D N 1.330 121.772 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 0.000 0.000 0.201 70 D C 1.760 178.101 176.300 0.068 0.000 0.972 70 D CA 0.686 54.772 54.000 0.143 0.000 0.835 70 D CB -0.020 40.950 40.800 0.284 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.142 121.339 121.223 -0.042 0.000 2.291 71 L HA 0.106 4.446 4.340 0.000 0.000 0.214 71 L C 1.438 178.115 176.870 -0.322 0.000 1.120 71 L CA 1.535 56.113 54.840 -0.437 0.000 0.799 71 L CB -0.389 41.404 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.059 107.636 108.800 -0.176 0.000 2.136 72 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 72 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 72 G C 0.390 175.205 174.900 -0.141 0.000 0.989 72 G CA 0.264 45.269 45.100 -0.159 0.000 0.682 72 G HN 0.259 nan 8.290 nan 0.000 0.522 73 V N 0.629 120.478 119.914 -0.108 0.000 2.673 73 V HA 0.231 4.351 4.120 0.000 0.000 0.303 73 V C 1.514 177.630 176.094 0.036 0.000 1.046 73 V CA 0.717 63.006 62.300 -0.019 0.000 1.126 73 V CB 1.295 33.141 31.823 0.039 0.000 0.934 73 V HN 0.306 nan 8.190 nan 0.000 0.487 74 K N 3.565 124.019 120.400 0.090 0.000 2.334 74 K HA 0.250 4.571 4.320 0.000 0.000 0.195 74 K C -0.201 176.454 176.600 0.092 0.000 1.045 74 K CA 0.556 56.895 56.287 0.086 0.000 1.004 74 K CB 0.638 33.202 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.063 121.050 119.914 0.123 0.000 2.841 75 V HA 0.283 4.403 4.120 0.000 0.000 0.310 75 V C -1.633 174.603 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.162 34.040 31.823 0.091 0.000 1.014 75 V HN 0.091 nan 8.190 nan 0.000 0.425 76 Y N 4.318 124.691 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.182 4.550 0.000 0.000 0.329 76 Y C -0.228 175.821 175.900 0.249 0.000 0.973 76 Y CA -1.152 57.041 58.100 0.155 0.000 1.162 76 Y CB 1.363 39.906 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.090 127.470 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 0.000 0.000 0.326 77 R C -1.605 174.444 176.300 -0.418 0.000 0.986 77 R CA -0.348 55.592 56.100 -0.267 0.000 0.847 77 R CB 0.420 30.557 30.300 -0.272 0.000 1.111 77 R HN 0.605 nan 8.270 nan 0.000 0.452 78 F N 0.547 120.223 119.950 -0.458 0.000 2.675 78 F HA 0.667 5.194 4.527 0.000 0.000 0.324 78 F C -0.982 174.754 175.800 -0.106 0.000 1.106 78 F CA -1.165 56.636 58.000 -0.331 0.000 0.970 78 F CB 1.279 40.051 39.000 -0.380 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.272 117.007 115.700 0.058 0.000 2.600 79 S HA 0.780 5.250 4.470 0.000 0.000 0.300 79 S C -1.183 173.486 174.600 0.115 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.657 64.913 63.200 0.094 0.000 1.089 79 S HN 0.661 nan 8.310 nan 0.000 0.496 80 I N 2.407 122.976 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.491 4.170 0.000 0.000 0.293 80 I C 0.634 176.863 176.117 0.187 0.000 0.992 80 I CA -0.276 60.935 61.300 -0.148 0.000 1.268 80 I CB 1.325 39.211 38.000 -0.191 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.579 122.476 115.700 0.329 0.000 2.423 81 S HA 0.021 4.491 4.470 0.000 0.000 0.302 81 S C 0.948 175.789 174.600 0.400 0.000 1.143 81 S CA -0.436 58.005 58.200 0.403 0.000 1.080 81 S CB -0.056 63.412 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.036 128.381 121.300 0.074 0.000 2.302 82 W HA -0.054 4.606 4.660 0.000 0.000 0.320 82 W C -1.703 174.775 176.519 -0.068 0.000 1.241 82 W CA 1.194 58.396 57.345 -0.239 0.000 1.264 82 W CB -1.921 27.287 29.460 -0.421 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.128 nan 4.420 nan 0.000 0.225 83 P C 1.620 179.018 177.300 0.162 0.000 1.148 83 P CA 1.919 65.079 63.100 0.100 0.000 0.779 83 P CB -0.309 31.432 31.700 0.068 0.000 0.780 84 R N 0.083 120.734 120.500 0.252 0.000 2.200 84 R HA -0.017 4.323 4.340 0.000 0.000 0.208 84 R C 1.620 178.105 176.300 0.309 0.000 1.033 84 R CA 1.064 57.320 56.100 0.259 0.000 1.000 84 R CB -0.081 30.421 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.696 117.433 119.914 0.360 0.000 3.263 85 V HA 0.292 4.412 4.120 0.000 0.000 0.248 85 V C 0.696 176.958 176.094 0.280 0.000 1.145 85 V CA 0.328 62.837 62.300 0.348 0.000 1.107 85 V CB 0.369 32.436 31.823 0.407 0.000 0.797 85 V HN -0.008 nan 8.190 nan 0.000 0.467 86 L N 0.993 122.386 121.223 0.285 0.000 2.514 86 L HA 0.439 4.780 4.340 0.000 0.000 0.257 86 L C -2.084 174.855 176.870 0.115 0.000 1.101 86 L CA -1.327 53.647 54.840 0.223 0.000 0.911 86 L CB 2.163 44.422 42.059 0.335 0.000 1.162 86 L HN 0.006 nan 8.230 nan 0.000 0.477 87 P HA -0.204 nan 4.420 nan 0.000 0.217 87 P C 0.893 178.169 177.300 -0.041 0.000 1.148 87 P CA 1.276 64.389 63.100 0.022 0.000 0.834 87 P CB 0.248 31.966 31.700 0.030 0.000 0.783 88 Q N -2.372 117.404 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.602 4.340 0.000 0.000 0.204 88 Q C 1.629 177.539 176.000 -0.151 0.000 0.872 88 Q CA 0.741 56.495 55.803 -0.081 0.000 0.951 88 Q CB -0.046 28.669 28.738 -0.038 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.888 109.571 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.684 3.960 0.000 0.000 0.247 89 G HA3 -0.276 3.684 3.960 0.000 0.000 0.247 89 G C 0.453 175.412 174.900 0.100 0.000 1.012 89 G CA 0.810 45.704 45.100 -0.343 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.839 112.755 114.554 0.066 0.000 2.853 90 T HA 0.692 5.042 4.350 0.000 0.000 0.311 90 T C 0.897 175.640 174.700 0.073 0.000 1.307 90 T CA 1.664 63.831 62.100 0.112 0.000 1.019 90 T CB 0.988 69.903 68.868 0.079 0.000 1.264 90 T HN 2.267 nan 8.240 nan 0.000 0.497 91 G N 2.384 111.229 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.780 3.960 0.000 0.000 0.264 91 G HA3 -0.180 3.780 3.960 0.000 0.000 0.264 91 G C 0.004 174.944 174.900 0.065 0.000 1.263 91 G CA 0.327 45.461 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.610 120.843 120.200 0.055 0.000 2.585 92 E HA 0.315 4.665 4.350 0.000 0.000 0.252 92 E C 0.163 176.813 176.600 0.084 0.000 0.981 92 E CA -0.093 56.343 56.400 0.060 0.000 0.943 92 E CB 0.292 30.020 29.700 0.047 0.000 0.923 92 E HN 0.450 nan 8.360 nan 0.000 0.486 93 V N 5.392 125.360 119.914 0.090 0.000 2.406 93 V HA 0.039 4.160 4.120 0.000 0.000 0.272 93 V C 0.316 176.480 176.094 0.118 0.000 1.043 93 V CA -0.635 61.736 62.300 0.117 0.000 0.915 93 V CB 1.112 33.004 31.823 0.114 0.000 0.988 93 V HN 0.608 nan 8.190 nan 0.000 0.466 94 N N 4.174 122.959 118.700 0.142 0.000 2.482 94 N HA 0.140 4.880 4.740 0.000 0.000 0.242 94 N C 1.152 176.762 175.510 0.166 0.000 1.100 94 N CA -0.035 53.097 53.050 0.138 0.000 0.946 94 N CB 0.228 38.799 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.949 123.533 120.500 0.140 0.000 2.152 95 R HA -0.118 4.222 4.340 0.000 0.000 0.232 95 R C 1.440 177.839 176.300 0.164 0.000 1.117 95 R CA 1.458 57.646 56.100 0.147 0.000 0.981 95 R CB -0.064 30.297 30.300 0.102 0.000 0.870 95 R HN 0.624 nan 8.270 nan 0.000 0.451 96 A N 0.064 122.976 122.820 0.152 0.000 1.933 96 A HA -0.081 4.239 4.320 0.000 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.694 53.830 52.037 0.166 0.000 0.628 96 A CB -0.986 18.102 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.253 108.699 108.800 0.254 0.000 2.404 97 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 97 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.921 46.216 45.100 0.325 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.570 122.036 121.223 0.406 0.000 2.127 98 L HA -0.080 4.261 4.340 0.000 0.000 0.211 98 L C 2.463 179.608 176.870 0.460 0.000 1.089 98 L CA 0.990 56.121 54.840 0.485 0.000 0.757 98 L CB -0.315 41.993 42.059 0.416 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.434 99 D N -0.859 119.723 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 0.000 0.000 0.197 99 D C 1.856 178.255 176.300 0.165 0.000 0.987 99 D CA 1.278 55.404 54.000 0.212 0.000 0.829 99 D CB -0.199 40.680 40.800 0.131 0.000 0.961 99 D HN 0.327 nan 8.370 nan 0.000 0.460 100 Y N 0.735 121.015 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 100 Y C 2.024 177.801 175.900 -0.204 0.000 1.143 100 Y CA 1.539 59.496 58.100 -0.238 0.000 1.135 100 Y CB -0.764 37.448 38.460 -0.413 0.000 0.980 100 Y HN -0.045 nan 8.280 nan 0.000 0.499 101 Y N -0.417 119.853 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 101 Y C 2.824 178.620 175.900 -0.175 0.000 1.145 101 Y CA 1.717 59.710 58.100 -0.179 0.000 1.203 101 Y CB -0.918 37.581 38.460 0.066 0.000 0.984 101 Y HN 0.317 nan 8.280 nan 0.000 0.533 102 H N -0.528 118.593 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 0.000 0.000 0.301 102 H C 2.394 177.701 175.328 -0.035 0.000 1.082 102 H CA 1.524 57.604 56.048 0.053 0.000 1.342 102 H CB 0.004 29.810 29.762 0.074 0.000 1.389 102 H HN 0.269 nan 8.280 nan 0.000 0.511 103 R N 0.520 121.033 120.500 0.022 0.000 2.081 103 R HA -0.125 4.216 4.340 0.000 0.000 0.235 103 R C 2.349 178.559 176.300 -0.149 0.000 1.131 103 R CA 1.009 57.073 56.100 -0.061 0.000 0.960 103 R CB -0.195 30.055 30.300 -0.083 0.000 0.856 103 R HN 0.131 nan 8.270 nan 0.000 0.436 104 L N 0.378 121.422 121.223 -0.299 0.000 1.994 104 L HA -0.123 4.218 4.340 0.000 0.000 0.208 104 L C 2.067 178.797 176.870 -0.233 0.000 1.071 104 L CA 1.627 56.253 54.840 -0.355 0.000 0.745 104 L CB -0.566 41.128 42.059 -0.608 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.208 120.016 119.914 -0.178 0.000 2.392 105 V HA -0.305 3.815 4.120 0.000 0.000 0.249 105 V C 2.316 178.394 176.094 -0.026 0.000 1.059 105 V CA 1.979 64.237 62.300 -0.069 0.000 1.051 105 V CB -0.913 30.908 31.823 -0.003 0.000 0.658 105 V HN 0.486 nan 8.190 nan 0.000 0.455 106 D N -0.447 119.945 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.505 4.640 0.000 0.000 0.197 106 D C 2.306 178.595 176.300 -0.019 0.000 0.987 106 D CA 0.987 54.991 54.000 0.006 0.000 0.829 106 D CB -0.151 40.662 40.800 0.022 0.000 0.961 106 D HN 0.405 nan 8.370 nan 0.000 0.460 107 E N 0.521 120.691 120.200 -0.050 0.000 2.077 107 E HA -0.090 4.260 4.350 0.000 0.000 0.193 107 E C 2.541 179.110 176.600 -0.052 0.000 0.989 107 E CA 0.231 56.597 56.400 -0.057 0.000 0.800 107 E CB -0.259 29.390 29.700 -0.086 0.000 0.746 107 E HN 0.350 nan 8.360 nan 0.000 0.452 108 L N 0.189 121.378 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 0.000 0.000 0.212 108 L C 2.543 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.856 55.678 54.840 -0.029 0.000 0.751 108 L CB -0.584 41.479 42.059 0.007 0.000 0.889 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 L N 0.105 121.331 121.223 0.004 0.000 2.042 109 L HA -0.199 4.142 4.340 0.000 0.000 0.210 109 L C 2.731 179.605 176.870 0.006 0.000 1.076 109 L CA 2.032 56.879 54.840 0.012 0.000 0.749 109 L CB -1.133 40.937 42.059 0.019 0.000 0.893 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 A N -1.129 121.690 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 0.000 0.000 0.220 110 A C 1.778 179.358 177.584 -0.007 0.000 1.159 110 A CA 1.491 53.526 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.547 19.000 -0.010 0.000 0.800 110 A HN 0.557 nan 8.150 nan 0.000 0.453 111 N N -0.914 117.780 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.937 4.740 0.000 0.000 0.222 111 N C 0.806 176.313 175.510 -0.005 0.000 1.133 111 N CA 0.699 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.656 39.128 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.593 110.395 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 112 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 112 G C -0.040 174.872 174.900 0.020 0.000 1.025 112 G CA -0.031 45.076 45.100 0.012 0.000 0.769 112 G HN 0.352 nan 8.290 nan 0.000 0.507 113 I N 0.513 121.096 120.570 0.023 0.000 2.339 113 I HA 0.292 4.463 4.170 0.000 0.000 0.290 113 I C 0.595 176.751 176.117 0.065 0.000 0.994 113 I CA -0.683 60.645 61.300 0.046 0.000 1.191 113 I CB 1.596 39.620 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.642 128.883 120.200 0.068 0.000 2.257 114 E HA 0.242 4.592 4.350 0.000 0.000 0.278 114 E C -2.372 174.281 176.600 0.088 0.000 1.049 114 E CA -1.696 54.731 56.400 0.045 0.000 0.876 114 E CB 0.844 30.548 29.700 0.006 0.000 1.035 114 E HN 0.247 nan 8.360 nan 0.000 0.419 115 P HA 0.081 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.999 177.300 -0.081 0.000 1.235 115 P CA -0.014 63.177 63.100 0.153 0.000 0.772 115 P CB 0.289 32.082 31.700 0.154 0.000 0.871 116 F N 3.862 123.674 119.950 -0.231 0.000 2.443 116 F HA 0.311 4.838 4.527 0.000 0.000 0.369 116 F C -0.343 175.044 175.800 -0.688 0.000 1.090 116 F CA -0.986 56.764 58.000 -0.417 0.000 1.129 116 F CB 0.319 39.117 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.667 122.512 119.300 -0.759 0.000 2.514 117 C HA 0.625 5.086 4.460 0.000 0.000 0.392 117 C C 0.318 175.053 174.990 -0.425 0.000 1.294 117 C CA 0.150 58.566 59.018 -1.003 0.000 1.957 117 C CB -0.404 26.555 27.740 -1.303 0.000 2.541 117 C HN 0.827 nan 8.230 nan 0.000 0.569 118 T N 7.988 122.336 114.554 -0.343 0.000 2.788 118 T HA 0.264 4.614 4.350 0.000 0.000 0.296 118 T C 1.239 175.950 174.700 0.018 0.000 1.009 118 T CA -0.358 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.064 69.945 68.868 0.021 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.926 123.212 121.223 0.106 0.000 1.994 119 L HA 0.013 4.353 4.340 0.000 0.000 0.208 119 L C 0.456 177.540 176.870 0.356 0.000 1.071 119 L CA 1.383 56.287 54.840 0.107 0.000 0.745 119 L CB -0.110 41.916 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.981 119.424 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.843 4.550 0.000 0.000 0.331 120 Y C -0.379 175.676 175.900 0.257 0.000 0.962 120 Y CA -0.902 57.375 58.100 0.294 0.000 1.167 120 Y CB 0.867 39.450 38.460 0.205 0.000 1.148 120 Y HN 0.011 nan 8.280 nan 0.000 0.463 121 H N 6.533 125.426 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 0.000 0.000 0.234 121 H C -0.810 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.341 55.442 56.048 -0.441 0.000 1.198 121 H CB -0.042 29.538 29.762 -0.303 0.000 1.714 121 H HN 0.860 nan 8.280 nan 0.000 0.536 122 W N -0.226 120.692 121.300 -0.637 0.000 1.635 122 W HA -0.261 4.400 4.660 0.000 0.000 0.241 122 W C -0.056 176.467 176.519 0.006 0.000 0.979 122 W CA 0.998 58.179 57.345 -0.273 0.000 0.421 122 W CB -2.263 27.114 29.460 -0.139 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.162 121.631 120.400 0.114 0.000 2.934 123 D HA 0.379 5.020 4.640 0.000 0.000 0.237 123 D C 0.357 176.850 176.300 0.322 0.000 1.158 123 D CA -0.240 53.928 54.000 0.280 0.000 0.971 123 D CB -0.551 40.409 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.640 122.135 121.223 0.454 0.000 2.499 124 L HA 0.267 4.607 4.340 0.000 0.000 0.273 124 L C -2.391 174.453 176.870 -0.044 0.000 1.195 124 L CA -1.528 53.517 54.840 0.342 0.000 0.882 124 L CB 0.305 42.579 42.059 0.358 0.000 1.133 124 L HN -0.002 nan 8.230 nan 0.000 0.483 125 P HA 0.010 nan 4.420 nan 0.000 0.264 125 P C -0.244 176.911 177.300 -0.242 0.000 1.193 125 P CA 0.049 62.948 63.100 -0.335 0.000 0.763 125 P CB 0.712 32.050 31.700 -0.604 0.000 0.810 126 Q N 4.937 124.658 119.800 -0.132 0.000 2.197 126 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 126 Q C 1.912 177.839 176.000 -0.122 0.000 0.984 126 Q CA 2.405 58.149 55.803 -0.097 0.000 0.869 126 Q CB -1.095 27.619 28.738 -0.040 0.000 0.906 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 A N -0.029 122.707 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.152 4.320 0.000 0.000 0.218 127 A C 2.068 179.552 177.584 -0.167 0.000 1.181 127 A CA 1.614 53.571 52.037 -0.134 0.000 0.627 127 A CB -0.734 18.188 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.377 119.694 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.187 4.340 0.000 0.000 0.208 128 L C 2.768 179.495 176.870 -0.238 0.000 1.095 128 L CA 1.392 56.058 54.840 -0.289 0.000 0.770 128 L CB -0.429 41.346 42.059 -0.474 0.000 0.914 128 L HN 0.448 nan 8.230 nan 0.000 0.439 129 Q N 0.515 120.191 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 129 Q C 1.638 177.578 176.000 -0.101 0.000 0.970 129 Q CA 1.608 57.325 55.803 -0.143 0.000 0.855 129 Q CB -0.116 28.558 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.035 120.308 120.400 -0.095 0.000 2.263 130 D HA -0.137 4.503 4.640 0.000 0.000 0.208 130 D C 0.900 177.161 176.300 -0.066 0.000 0.971 130 D CA 0.896 54.856 54.000 -0.067 0.000 0.867 130 D CB 0.035 40.799 40.800 -0.060 0.000 0.929 130 D HN 0.508 nan 8.370 nan 0.000 0.492 131 Q N -0.796 118.952 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.638 4.340 0.000 0.000 0.201 131 Q C 0.986 176.943 176.000 -0.073 0.000 0.910 131 Q CA 0.309 56.066 55.803 -0.077 0.000 0.946 131 Q CB 0.999 29.681 28.738 -0.092 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.642 108.115 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.787 3.960 0.000 0.000 0.206 132 G HA3 -0.173 3.787 3.960 0.000 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.378 44.692 45.100 -0.049 0.000 0.645 132 G HN 0.701 nan 8.290 nan 0.000 0.498 133 G N -0.431 108.294 108.800 -0.126 0.000 2.564 133 G HA2 -0.296 3.664 3.960 0.000 0.000 0.273 133 G HA3 -0.296 3.664 3.960 0.000 0.000 0.273 133 G C 0.769 175.563 174.900 -0.176 0.000 1.242 133 G CA 0.833 45.818 45.100 -0.193 0.000 0.951 133 G HN 1.063 nan 8.290 nan 0.000 0.564 134 W N 1.576 122.873 121.300 -0.005 0.000 2.848 134 W HA 0.270 4.931 4.660 0.000 0.000 0.241 134 W C 2.486 179.088 176.519 0.137 0.000 1.289 134 W CA 0.554 57.918 57.345 0.031 0.000 1.396 134 W CB -0.158 29.279 29.460 -0.038 0.000 1.138 134 W HN 0.728 nan 8.180 nan 0.000 0.677 135 G N -0.897 108.050 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 135 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 135 G C 0.535 175.594 174.900 0.264 0.000 1.138 135 G CA 0.236 45.474 45.100 0.229 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.759 115.003 115.700 0.103 0.000 2.525 136 S HA 0.404 4.875 4.470 0.000 0.000 0.290 136 S C 1.311 175.776 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.463 58.200 -0.039 0.000 1.072 136 S CB 1.320 64.486 63.200 -0.058 0.000 1.027 136 S HN 0.288 nan 8.310 nan 0.000 0.500 137 R N 3.027 123.324 120.500 -0.338 0.000 2.237 137 R HA 0.058 4.399 4.340 0.000 0.000 0.219 137 R C 1.577 177.780 176.300 -0.161 0.000 1.080 137 R CA 0.968 56.841 56.100 -0.378 0.000 0.995 137 R CB -0.338 29.808 30.300 -0.258 0.000 0.875 137 R HN 0.695 nan 8.270 nan 0.000 0.462 138 I N 0.284 120.782 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 0.000 0.000 0.248 138 I C 1.759 177.833 176.117 -0.072 0.000 1.115 138 I CA 1.371 62.627 61.300 -0.074 0.000 1.392 138 I CB -0.422 37.534 38.000 -0.073 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.221 115.689 114.554 -0.143 0.000 2.881 139 T HA -0.068 4.282 4.350 0.000 0.000 0.270 139 T C 1.873 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.085 63.049 62.100 -0.226 0.000 1.131 139 T CB -0.227 68.290 68.868 -0.585 0.000 0.871 139 T HN 0.292 nan 8.240 nan 0.000 0.479 140 I N 1.435 122.041 120.570 0.060 0.000 2.226 140 I HA -0.170 4.000 4.170 0.000 0.000 0.245 140 I C 2.232 178.486 176.117 0.228 0.000 1.100 140 I CA 1.135 62.571 61.300 0.226 0.000 1.374 140 I CB -0.406 37.672 38.000 0.130 0.000 1.057 140 I HN 0.140 nan 8.210 nan 0.000 0.413 141 D N 1.385 121.861 120.400 0.127 0.000 2.097 141 D HA -0.135 4.505 4.640 0.000 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.606 55.673 54.000 0.112 0.000 0.826 141 D CB -0.304 40.532 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.553 123.487 122.820 0.190 0.000 1.908 142 A HA -0.204 4.116 4.320 0.000 0.000 0.218 142 A C 2.122 179.988 177.584 0.471 0.000 1.181 142 A CA 1.191 53.417 52.037 0.314 0.000 0.627 142 A CB -1.051 18.112 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.705 120.850 119.950 0.325 0.000 2.186 143 F HA 0.023 4.550 4.527 0.000 0.000 0.299 143 F C 2.486 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.976 59.037 58.000 0.102 0.000 1.307 143 F CB -0.299 38.898 39.000 0.329 0.000 1.019 143 F HN 0.246 nan 8.300 nan 0.000 0.489 144 A N -0.190 122.702 122.820 0.119 0.000 1.933 144 A HA -0.233 4.088 4.320 0.000 0.000 0.218 144 A C 2.227 179.722 177.584 -0.150 0.000 1.175 144 A CA 1.802 53.825 52.037 -0.024 0.000 0.628 144 A CB -0.939 18.106 19.000 0.074 0.000 0.814 144 A HN 0.557 nan 8.150 nan 0.000 0.444 145 E N -1.579 118.589 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.121 4.350 0.000 0.000 0.191 145 E C 1.878 178.400 176.600 -0.130 0.000 0.985 145 E CA 1.371 57.743 56.400 -0.046 0.000 0.801 145 E CB -0.348 29.387 29.700 0.059 0.000 0.750 145 E HN 0.675 nan 8.360 nan 0.000 0.452 146 Y N 1.043 121.126 120.300 -0.361 0.000 2.145 146 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 146 Y C 2.017 177.450 175.900 -0.778 0.000 1.145 146 Y CA 1.670 59.413 58.100 -0.595 0.000 1.148 146 Y CB -0.906 36.865 38.460 -1.148 0.000 0.981 146 Y HN 0.115 nan 8.280 nan 0.000 0.507 147 A N 0.313 122.395 122.820 -1.231 0.000 1.883 147 A HA -0.264 4.056 4.320 0.000 0.000 0.217 147 A C 2.306 179.055 177.584 -1.391 0.000 1.186 147 A CA 1.971 53.068 52.037 -1.567 0.000 0.624 147 A CB -1.095 17.104 19.000 -1.335 0.000 0.822 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.633 119.130 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.124 4.350 0.000 0.000 0.194 148 E C 1.910 178.329 176.600 -0.302 0.000 0.994 148 E CA 1.436 57.616 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.372 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.518 121.559 121.223 -0.303 0.000 1.989 149 L HA -0.212 4.128 4.340 0.000 0.000 0.211 149 L C 2.208 178.974 176.870 -0.172 0.000 1.071 149 L CA 1.867 56.611 54.840 -0.161 0.000 0.749 149 L CB -0.454 41.559 42.059 -0.075 0.000 0.890 149 L HN 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.215 118.160 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.324 4.480 0.000 0.000 0.263 150 M C 2.339 178.564 176.300 -0.125 0.000 1.063 150 M CA 1.411 56.560 55.300 -0.250 0.000 1.110 150 M CB -1.440 30.900 32.600 -0.433 0.000 1.374 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 F N 1.139 120.822 119.950 -0.444 0.000 2.171 151 F HA -0.135 4.392 4.527 0.000 0.000 0.300 151 F C 2.334 178.006 175.800 -0.213 0.000 1.090 151 F CA 1.039 58.738 58.000 -0.502 0.000 1.293 151 F CB -1.126 37.562 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.349 120.078 120.400 0.044 0.000 2.116 152 K HA -0.098 4.222 4.320 0.000 0.000 0.203 152 K C 1.992 178.653 176.600 0.103 0.000 1.052 152 K CA 0.894 57.208 56.287 0.045 0.000 0.952 152 K CB -0.024 32.488 32.500 0.019 0.000 0.729 152 K HN 0.130 nan 8.250 nan 0.000 0.446 153 E N 0.896 121.177 120.200 0.134 0.000 2.008 153 E HA -0.081 4.269 4.350 0.000 0.000 0.191 153 E C 1.941 178.696 176.600 0.258 0.000 0.986 153 E CA 1.139 57.683 56.400 0.240 0.000 0.807 153 E CB 0.008 29.865 29.700 0.262 0.000 0.766 153 E HN 0.235 nan 8.360 nan 0.000 0.450 154 L N 0.108 121.461 121.223 0.217 0.000 2.607 154 L HA 0.211 4.552 4.340 0.000 0.000 0.228 154 L C 2.138 179.247 176.870 0.398 0.000 1.123 154 L CA 0.202 55.176 54.840 0.223 0.000 0.890 154 L CB -0.050 42.114 42.059 0.177 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.504 109.549 108.800 0.408 0.000 2.485 155 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 155 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 155 G C 1.507 176.537 174.900 0.216 0.000 1.115 155 G CA 0.838 46.152 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.039 108.856 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.009 3.960 0.000 0.000 0.214 156 G HA3 0.049 4.009 3.960 0.000 0.000 0.214 156 G C 1.698 176.661 174.900 0.104 0.000 1.138 156 G CA 0.689 45.850 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.738 119.738 120.400 0.128 0.000 2.350 157 K HA 0.320 4.640 4.320 0.000 0.000 0.196 157 K C 0.275 176.909 176.600 0.056 0.000 1.084 157 K CA 0.009 56.348 56.287 0.087 0.000 0.967 157 K CB 0.786 33.338 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.354 122.972 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 0.000 0.000 0.292 158 I C 0.405 176.560 176.117 0.063 0.000 0.991 158 I CA -0.383 60.865 61.300 -0.086 0.000 1.227 158 I CB 1.290 39.009 38.000 -0.467 0.000 1.366 158 I HN -0.094 nan 8.210 nan 0.000 0.466 159 K N 5.307 125.665 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.587 4.320 0.000 0.000 0.205 159 K C -0.345 176.197 176.600 -0.096 0.000 1.033 159 K CA 0.027 56.346 56.287 0.054 0.000 1.089 159 K CB 0.694 33.207 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.054 119.583 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.591 4.340 0.000 0.000 0.264 160 Q C -1.249 174.294 176.000 -0.763 0.000 1.007 160 Q CA -0.210 55.106 55.803 -0.811 0.000 0.727 160 Q CB 1.306 29.064 28.738 -1.634 0.000 1.256 160 Q HN 0.025 nan 8.270 nan 0.000 0.467 161 W N 3.104 124.266 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.301 4.660 0.000 0.000 0.335 161 W C -0.130 176.459 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.447 30.849 29.460 -0.097 0.000 1.416 161 W HN 0.371 nan 8.180 nan 0.000 0.505 162 I N 2.771 123.573 120.570 0.388 0.000 2.447 162 I HA 0.154 4.324 4.170 0.000 0.000 0.287 162 I C 1.211 177.471 176.117 0.240 0.000 1.023 162 I CA -0.472 61.023 61.300 0.325 0.000 1.083 162 I CB 2.299 40.505 38.000 0.343 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.246 117.929 114.554 0.214 0.000 2.643 163 T HA 0.061 4.411 4.350 0.000 0.000 0.256 163 T C 0.352 174.973 174.700 -0.132 0.000 1.061 163 T CA 1.132 63.319 62.100 0.145 0.000 1.163 163 T CB -0.099 68.996 68.868 0.379 0.000 0.865 163 T HN 0.214 nan 8.240 nan 0.000 0.407 164 F N 1.713 121.745 119.950 0.137 0.000 2.520 164 F HA 0.575 5.102 4.527 0.000 0.000 0.322 164 F C -0.059 175.759 175.800 0.029 0.000 1.103 164 F CA -1.441 56.611 58.000 0.086 0.000 0.926 164 F CB 1.610 40.539 39.000 -0.118 0.000 1.154 164 F HN 0.161 nan 8.300 nan 0.000 0.453 165 N N 1.687 120.498 118.700 0.185 0.000 2.424 165 N HA 0.274 5.014 4.740 0.000 0.000 0.271 165 N C -1.237 174.330 175.510 0.095 0.000 0.985 165 N CA -0.242 52.801 53.050 -0.012 0.000 0.921 165 N CB 0.549 38.828 38.487 -0.347 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.601 121.844 120.200 0.071 0.000 2.291 166 E HA -0.175 4.176 4.350 0.000 0.000 0.181 166 E C -1.937 174.678 176.600 0.025 0.000 1.480 166 E CA -0.181 56.288 56.400 0.114 0.000 0.674 166 E CB -0.683 29.183 29.700 0.277 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.208 177.300 -0.418 0.000 1.150 167 P CA 1.324 64.092 63.100 -0.554 0.000 0.843 167 P CB -0.015 30.899 31.700 -1.311 0.000 0.787 168 W N -0.440 120.646 121.300 -0.357 0.000 2.358 168 W HA -0.228 4.433 4.660 0.000 0.000 0.303 168 W C 2.122 178.500 176.519 -0.235 0.000 1.208 168 W CA 1.322 58.605 57.345 -0.103 0.000 1.274 168 W CB -0.966 28.395 29.460 -0.165 0.000 1.138 168 W HN -0.065 nan 8.180 nan 0.000 0.515 169 C N 1.001 120.200 119.300 -0.169 0.000 2.432 169 C HA -0.232 4.228 4.460 0.000 0.000 0.277 169 C C 2.879 177.347 174.990 -0.870 0.000 1.249 169 C CA 1.777 60.461 59.018 -0.556 0.000 1.725 169 C CB -1.486 25.911 27.740 -0.571 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.400 119.499 119.600 -0.835 0.000 2.394 170 M HA 0.091 4.571 4.480 0.000 0.000 0.264 170 M C 1.824 177.816 176.300 -0.514 0.000 1.073 170 M CA 2.029 56.915 55.300 -0.689 0.000 1.111 170 M CB -0.393 31.992 32.600 -0.358 0.000 1.401 170 M HN 0.236 nan 8.290 nan 0.000 0.448 171 A N 0.616 123.098 122.820 -0.563 0.000 1.941 171 A HA 0.259 4.580 4.320 0.000 0.000 0.214 171 A C 1.619 178.750 177.584 -0.755 0.000 1.368 171 A CA 0.338 52.013 52.037 -0.602 0.000 0.651 171 A CB -0.844 17.830 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.403 119.009 119.950 -0.897 0.000 2.128 172 F HA -0.011 4.516 4.527 0.000 0.000 0.295 172 F C 2.054 177.323 175.800 -0.885 0.000 1.100 172 F CA 1.266 58.693 58.000 -0.955 0.000 1.260 172 F CB -0.396 37.680 39.000 -1.540 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.711 119.859 121.223 -1.089 0.000 2.191 173 L HA -0.130 4.210 4.340 0.000 0.000 0.212 173 L C 2.086 178.650 176.870 -0.510 0.000 1.103 173 L CA 1.598 55.983 54.840 -0.758 0.000 0.769 173 L CB -0.747 40.826 42.059 -0.810 0.000 0.908 173 L HN -0.019 nan 8.230 nan 0.000 0.438 174 S N -0.695 114.701 115.700 -0.506 0.000 2.427 174 S HA 0.084 4.554 4.470 0.000 0.000 0.224 174 S C 1.477 175.900 174.600 -0.294 0.000 1.047 174 S CA 0.736 58.703 58.200 -0.387 0.000 0.953 174 S CB -0.107 62.852 63.200 -0.402 0.000 0.824 174 S HN 0.530 nan 8.310 nan 0.000 0.502 175 N N -0.394 118.131 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.895 4.740 0.000 0.000 0.195 175 N C 0.684 176.134 175.510 -0.100 0.000 1.123 175 N CA 0.262 53.192 53.050 -0.201 0.000 0.874 175 N CB 0.465 38.814 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.966 121.112 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.878 4.550 0.000 0.000 0.283 176 Y C 1.650 177.510 175.900 -0.068 0.000 1.140 176 Y CA 0.407 58.426 58.100 -0.136 0.000 1.261 176 Y CB -0.188 38.250 38.460 -0.037 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.397 120.648 121.223 -0.298 0.000 2.477 177 L HA 0.284 4.625 4.340 0.000 0.000 0.220 177 L C 1.642 178.408 176.870 -0.173 0.000 1.106 177 L CA 0.703 55.349 54.840 -0.324 0.000 0.851 177 L CB -0.406 41.504 42.059 -0.248 0.000 0.994 177 L HN 0.431 nan 8.230 nan 0.000 0.462 178 G N 0.366 109.079 108.800 -0.145 0.000 2.203 178 G HA2 -0.263 3.698 3.960 0.000 0.000 0.263 178 G HA3 -0.263 3.698 3.960 0.000 0.000 0.263 178 G C 0.725 175.630 174.900 0.008 0.000 1.012 178 G CA 0.527 45.587 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.926 118.964 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.273 4.120 0.000 0.000 0.247 179 V C 1.303 177.519 176.094 0.204 0.000 1.058 179 V CA 1.485 63.840 62.300 0.092 0.000 1.080 179 V CB -0.192 31.631 31.823 0.001 0.000 0.713 179 V HN 0.645 nan 8.190 nan 0.000 0.465 180 H N -1.150 117.738 119.070 -0.302 0.000 2.710 180 H HA 0.664 5.221 4.556 0.000 0.000 0.361 180 H C 0.154 174.730 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.653 0.000 1.206 180 H CB 1.710 31.253 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.182 123.798 122.820 -2.006 0.000 2.531 181 A HA 0.043 4.364 4.320 0.000 0.000 0.236 181 A C -1.695 175.466 177.584 -0.705 0.000 1.062 181 A CA -0.872 50.197 52.037 -1.613 0.000 0.760 181 A CB -0.083 17.801 19.000 -1.860 0.000 0.995 181 A HN 0.565 nan 8.150 nan 0.000 0.501 182 P HA 0.079 nan 4.420 nan 0.000 0.223 182 P C 0.769 177.966 177.300 -0.171 0.000 1.151 182 P CA 1.559 64.496 63.100 -0.272 0.000 0.787 182 P CB 0.199 31.822 31.700 -0.129 0.000 0.788 183 G N -1.293 107.373 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.808 3.960 0.000 0.000 0.205 183 G HA3 -0.152 3.808 3.960 0.000 0.000 0.205 183 G C -0.266 174.624 174.900 -0.016 0.000 1.071 183 G CA -0.690 44.394 45.100 -0.027 0.000 0.788 183 G HN 0.185 nan 8.290 nan 0.000 0.491 184 N N 0.144 118.802 118.700 -0.071 0.000 2.482 184 N HA 0.576 5.316 4.740 0.000 0.000 0.279 184 N C 0.081 175.565 175.510 -0.044 0.000 1.182 184 N CA -0.176 52.846 53.050 -0.047 0.000 0.969 184 N CB 1.048 39.502 38.487 -0.056 0.000 1.201 184 N HN 0.297 nan 8.380 nan 0.000 0.523 185 K N 0.984 121.377 120.400 -0.012 0.000 2.687 185 K HA 0.224 4.544 4.320 0.000 0.000 0.197 185 K C -1.454 175.192 176.600 0.076 0.000 1.049 185 K CA -0.429 55.866 56.287 0.014 0.000 1.030 185 K CB 0.638 33.132 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.664 123.127 120.400 0.104 0.000 2.613 186 D HA 0.104 4.744 4.640 0.000 0.000 0.230 186 D C 0.450 176.746 176.300 -0.006 0.000 1.365 186 D CA -0.498 53.545 54.000 0.071 0.000 0.976 186 D CB 1.409 42.216 40.800 0.012 0.000 1.415 186 D HN 0.237 nan 8.370 nan 0.000 0.589 187 L N 2.731 123.892 121.223 -0.103 0.000 2.012 187 L HA -0.207 4.134 4.340 0.000 0.000 0.210 187 L C 2.057 178.600 176.870 -0.545 0.000 1.073 187 L CA 1.525 56.016 54.840 -0.581 0.000 0.748 187 L CB 0.052 41.503 42.059 -1.013 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.167 119.457 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 188 Q C 1.959 177.843 176.000 -0.194 0.000 0.982 188 Q CA 1.921 57.652 55.803 -0.120 0.000 0.850 188 Q CB -0.518 28.301 28.738 0.135 0.000 0.901 188 Q HN 0.438 nan 8.270 nan 0.000 0.422 189 L N 0.088 121.214 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.307 4.340 0.000 0.000 0.208 189 L C 2.049 178.744 176.870 -0.292 0.000 1.077 189 L CA 2.314 57.056 54.840 -0.164 0.000 0.747 189 L CB -1.216 40.781 42.059 -0.105 0.000 0.896 189 L HN 0.239 nan 8.230 nan 0.000 0.432 190 A N -0.361 122.197 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.153 4.320 0.000 0.000 0.218 190 A C 2.270 179.318 177.584 -0.893 0.000 1.175 190 A CA 2.051 53.626 52.037 -0.769 0.000 0.628 190 A CB -0.829 17.541 19.000 -1.050 0.000 0.814 190 A HN 0.536 nan 8.150 nan 0.000 0.444 191 I N -0.352 119.803 120.570 -0.693 0.000 2.439 191 I HA -0.176 3.995 4.170 0.000 0.000 0.251 191 I C 1.678 177.634 176.117 -0.268 0.000 1.139 191 I CA 1.089 62.106 61.300 -0.471 0.000 1.438 191 I CB -0.418 37.306 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.766 120.989 120.400 -0.293 0.000 2.097 192 D HA -0.128 4.512 4.640 0.000 0.000 0.197 192 D C 2.401 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.143 54.938 54.000 -0.343 0.000 0.826 192 D CB -0.375 40.282 40.800 -0.238 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.011 120.757 119.914 -0.281 0.000 2.332 193 V HA -0.239 3.881 4.120 0.000 0.000 0.248 193 V C 2.491 178.439 176.094 -0.243 0.000 1.055 193 V CA 1.784 63.970 62.300 -0.190 0.000 1.038 193 V CB -0.600 31.088 31.823 -0.224 0.000 0.651 193 V HN 0.138 nan 8.190 nan 0.000 0.450 194 S N -1.077 114.508 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.196 4.470 0.000 0.000 0.226 194 S C 1.957 176.635 174.600 0.130 0.000 1.033 194 S CA 1.984 60.238 58.200 0.090 0.000 1.011 194 S CB -0.443 62.956 63.200 0.333 0.000 0.852 194 S HN 0.814 nan 8.310 nan 0.000 0.457 195 H N 0.853 119.910 119.070 -0.022 0.000 2.326 195 H HA -0.003 4.553 4.556 0.000 0.000 0.301 195 H C 1.899 177.251 175.328 0.040 0.000 1.081 195 H CA 1.950 58.020 56.048 0.036 0.000 1.334 195 H CB -0.462 29.296 29.762 -0.007 0.000 1.385 195 H HN 0.605 nan 8.280 nan 0.000 0.504 196 H N -0.690 118.349 119.070 -0.051 0.000 2.387 196 H HA -0.079 4.477 4.556 0.000 0.000 0.299 196 H C 2.187 177.428 175.328 -0.146 0.000 1.090 196 H CA 1.040 57.058 56.048 -0.050 0.000 1.332 196 H CB 0.092 29.954 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.562 120.443 121.223 -0.364 0.000 2.141 197 L HA -0.054 4.286 4.340 0.000 0.000 0.209 197 L C 1.937 178.364 176.870 -0.739 0.000 1.094 197 L CA 1.417 55.608 54.840 -1.081 0.000 0.763 197 L CB -0.749 40.276 42.059 -1.723 0.000 0.908 197 L HN 0.151 nan 8.230 nan 0.000 0.437 198 L N -0.560 120.442 121.223 -0.369 0.000 2.093 198 L HA -0.118 4.222 4.340 0.000 0.000 0.208 198 L C 2.579 179.421 176.870 -0.046 0.000 1.085 198 L CA 0.776 55.520 54.840 -0.160 0.000 0.755 198 L CB -0.415 41.583 42.059 -0.101 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.095 119.750 119.914 -0.116 0.000 2.358 199 V HA -0.258 3.863 4.120 0.000 0.000 0.246 199 V C 2.727 178.869 176.094 0.080 0.000 1.047 199 V CA 1.712 63.983 62.300 -0.047 0.000 1.035 199 V CB -0.855 30.910 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.113 122.789 122.820 0.136 0.000 1.933 200 A HA -0.310 4.010 4.320 0.000 0.000 0.218 200 A C 2.109 179.934 177.584 0.402 0.000 1.175 200 A CA 2.396 54.627 52.037 0.323 0.000 0.628 200 A CB -0.834 18.399 19.000 0.389 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.444 201 H N -0.593 118.626 119.070 0.249 0.000 2.293 201 H HA 0.015 4.572 4.556 0.000 0.000 0.300 201 H C 2.132 177.563 175.328 0.172 0.000 1.082 201 H CA 2.135 58.362 56.048 0.300 0.000 1.308 201 H CB -0.706 29.169 29.762 0.189 0.000 1.375 201 H HN 0.280 nan 8.280 nan 0.000 0.495 202 G N 0.381 109.149 108.800 -0.053 0.000 2.440 202 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 202 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.808 45.828 45.100 -0.133 0.000 0.767 202 G HN 0.407 nan 8.290 nan 0.000 0.552 203 R N 0.421 120.938 120.500 0.028 0.000 2.096 203 R HA 0.052 4.393 4.340 0.000 0.000 0.235 203 R C 3.009 179.349 176.300 0.065 0.000 1.127 203 R CA 1.053 57.187 56.100 0.056 0.000 0.968 203 R CB -0.329 30.033 30.300 0.103 0.000 0.861 203 R HN 0.364 nan 8.270 nan 0.000 0.440 204 A N 0.669 123.555 122.820 0.110 0.000 1.930 204 A HA -0.091 4.229 4.320 0.000 0.000 0.217 204 A C 2.327 179.999 177.584 0.147 0.000 1.175 204 A CA 1.204 53.326 52.037 0.141 0.000 0.627 204 A CB -0.386 18.750 19.000 0.227 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.254 119.623 119.914 -0.060 0.000 2.358 205 V HA -0.220 3.900 4.120 0.000 0.000 0.246 205 V C 2.725 178.807 176.094 -0.020 0.000 1.047 205 V CA 2.441 64.668 62.300 -0.123 0.000 1.035 205 V CB -1.351 30.295 31.823 -0.296 0.000 0.658 205 V HN 0.591 nan 8.190 nan 0.000 0.452 206 T N 0.605 115.143 114.554 -0.027 0.000 2.684 206 T HA -0.165 4.185 4.350 0.000 0.000 0.267 206 T C 1.911 176.615 174.700 0.007 0.000 1.036 206 T CA 1.645 63.736 62.100 -0.015 0.000 1.148 206 T CB -0.343 68.515 68.868 -0.016 0.000 0.863 206 T HN 0.290 nan 8.240 nan 0.000 0.436 207 L N -0.197 121.057 121.223 0.051 0.000 2.042 207 L HA -0.064 4.276 4.340 0.000 0.000 0.210 207 L C 2.276 179.148 176.870 0.003 0.000 1.076 207 L CA 1.379 56.257 54.840 0.064 0.000 0.749 207 L CB -0.580 41.563 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.747 120.563 119.950 -0.223 0.000 2.126 208 F HA -0.243 4.284 4.527 0.000 0.000 0.299 208 F C 2.713 178.285 175.800 -0.379 0.000 1.096 208 F CA 1.479 59.098 58.000 -0.636 0.000 1.255 208 F CB -0.095 38.436 39.000 -0.782 0.000 0.997 208 F HN -0.064 nan 8.300 nan 0.000 0.479 209 R N 0.703 121.155 120.500 -0.080 0.000 2.062 209 R HA -0.100 4.240 4.340 0.000 0.000 0.229 209 R C 2.107 178.312 176.300 -0.158 0.000 1.128 209 R CA 1.680 57.716 56.100 -0.107 0.000 0.960 209 R CB -1.185 29.097 30.300 -0.031 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.911 121.039 120.200 -0.120 0.000 2.110 210 E HA -0.101 4.249 4.350 0.000 0.000 0.193 210 E C 1.940 178.458 176.600 -0.137 0.000 0.988 210 E CA 0.787 57.125 56.400 -0.103 0.000 0.804 210 E CB -0.138 29.523 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.029 121.078 121.223 -0.194 0.000 2.551 211 L HA 0.009 4.349 4.340 0.000 0.000 0.228 211 L C 1.570 178.285 176.870 -0.258 0.000 1.153 211 L CA 0.475 55.186 54.840 -0.214 0.000 0.851 211 L CB -0.552 41.359 42.059 -0.247 0.000 0.959 211 L HN 0.317 nan 8.230 nan 0.000 0.451 212 G N 1.520 110.148 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 212 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 212 G C 0.499 175.201 174.900 -0.330 0.000 0.989 212 G CA 0.532 45.476 45.100 -0.259 0.000 0.692 212 G HN 0.565 nan 8.290 nan 0.000 0.526 213 I N 0.552 120.804 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.655 4.170 0.000 0.000 0.284 213 I C 0.908 176.696 176.117 -0.547 0.000 1.134 213 I CA -0.164 60.810 61.300 -0.543 0.000 1.410 213 I CB 0.517 38.104 38.000 -0.689 0.000 1.392 213 I HN 0.275 nan 8.210 nan 0.000 0.545 214 S N 4.588 120.148 115.700 -0.234 0.000 2.579 214 S HA 0.731 5.202 4.470 0.000 0.000 0.275 214 S C 0.432 175.063 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.167 64.349 63.200 -0.031 0.000 0.892 214 S HN 1.550 nan 8.310 nan 0.000 0.529 215 G N 1.336 110.238 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.192 3.960 0.000 0.000 0.282 215 G HA3 0.231 4.192 3.960 0.000 0.000 0.282 215 G C -1.879 173.225 174.900 0.340 0.000 1.299 215 G CA -0.923 44.345 45.100 0.281 0.000 1.018 215 G HN 0.793 nan 8.290 nan 0.000 0.478 216 E N -0.998 119.355 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 0.000 0.000 0.266 216 E C -0.863 175.741 176.600 0.008 0.000 0.901 216 E CA -0.800 55.711 56.400 0.185 0.000 0.782 216 E CB 3.050 32.934 29.700 0.306 0.000 1.228 216 E HN 0.645 nan 8.360 nan 0.000 0.424 217 I N 0.720 121.183 120.570 -0.179 0.000 2.692 217 I HA 0.676 4.847 4.170 0.000 0.000 0.293 217 I C -0.843 174.936 176.117 -0.563 0.000 1.200 217 I CA -0.200 60.859 61.300 -0.401 0.000 1.036 217 I CB 1.680 39.090 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.337 114.713 108.800 -0.707 0.000 2.731 218 G HA2 0.574 4.535 3.960 0.000 0.000 0.309 218 G HA3 0.574 4.535 3.960 0.000 0.000 0.309 218 G C -2.170 172.561 174.900 -0.282 0.000 1.273 218 G CA -0.576 44.019 45.100 -0.843 0.000 0.798 218 G HN 0.664 nan 8.290 nan 0.000 0.509 219 I N -0.458 119.980 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.874 4.170 0.000 0.000 0.298 219 I C -0.661 175.468 176.117 0.020 0.000 1.089 219 I CA -1.360 59.903 61.300 -0.062 0.000 1.041 219 I CB 2.267 40.129 38.000 -0.231 0.000 1.235 219 I HN 0.740 nan 8.210 nan 0.000 0.423 220 A N 7.742 130.601 122.820 0.066 0.000 2.644 220 A HA 0.698 5.018 4.320 0.000 0.000 0.343 220 A C -2.777 174.831 177.584 0.040 0.000 1.324 220 A CA -1.497 50.590 52.037 0.084 0.000 0.846 220 A CB -0.044 19.016 19.000 0.100 0.000 1.128 220 A HN 0.363 nan 8.150 nan 0.000 0.484 221 P HA 0.201 nan 4.420 nan 0.000 0.277 221 P C -0.299 177.048 177.300 0.077 0.000 1.240 221 P CA -0.444 62.680 63.100 0.041 0.000 0.798 221 P CB 0.806 32.556 31.700 0.084 0.000 0.979 222 N N 0.097 118.844 118.700 0.079 0.000 2.920 222 N HA 0.032 4.773 4.740 0.000 0.000 0.310 222 N C -0.836 174.708 175.510 0.056 0.000 1.384 222 N CA -0.232 52.868 53.050 0.082 0.000 1.083 222 N CB -0.860 37.675 38.487 0.080 0.000 1.389 222 N HN 0.094 nan 8.380 nan 0.000 0.521 223 T N 0.911 115.533 114.554 0.113 0.000 2.642 223 T HA -0.043 4.307 4.350 0.000 0.000 0.258 223 T C 0.300 175.089 174.700 0.148 0.000 1.022 223 T CA 0.487 62.671 62.100 0.141 0.000 1.266 223 T CB -0.354 68.644 68.868 0.217 0.000 0.987 223 T HN 0.261 nan 8.240 nan 0.000 0.518 224 S N 3.981 119.689 115.700 0.014 0.000 2.533 224 S HA 0.123 4.593 4.470 0.000 0.000 0.282 224 S C -0.127 174.578 174.600 0.175 0.000 1.304 224 S CA -0.699 57.504 58.200 0.004 0.000 1.063 224 S CB 0.503 63.579 63.200 -0.206 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.956 123.263 121.300 0.012 0.000 2.512 225 W HA 0.606 5.266 4.660 0.000 0.000 0.335 225 W C -0.556 175.943 176.519 -0.033 0.000 1.088 225 W CA -0.935 56.422 57.345 0.021 0.000 1.236 225 W CB 1.552 31.112 29.460 0.167 0.000 1.307 225 W HN 0.636 nan 8.180 nan 0.000 0.567 226 A N 4.018 126.370 122.820 -0.780 0.000 2.455 226 A HA 0.615 4.935 4.320 0.000 0.000 0.300 226 A C -1.810 175.363 177.584 -0.685 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.536 20.283 19.000 -0.421 0.000 1.265 226 A HN 0.291 nan 8.150 nan 0.000 0.407 227 V N 3.023 122.710 119.914 -0.378 0.000 2.427 227 V HA 0.402 4.523 4.120 0.000 0.000 0.286 227 V C -2.369 173.638 176.094 -0.146 0.000 1.034 227 V CA -1.841 60.327 62.300 -0.221 0.000 0.893 227 V CB 1.607 33.360 31.823 -0.117 0.000 0.982 227 V HN 0.763 nan 8.190 nan 0.000 0.452 228 P HA 0.044 nan 4.420 nan 0.000 0.266 228 P C -0.057 177.267 177.300 0.040 0.000 1.215 228 P CA 0.149 63.219 63.100 -0.050 0.000 0.763 228 P CB 0.296 31.960 31.700 -0.059 0.000 0.806 229 Y N 5.894 126.147 120.300 -0.078 0.000 2.114 229 Y HA -0.105 4.446 4.550 0.000 0.000 0.284 229 Y C 0.792 176.673 175.900 -0.032 0.000 1.143 229 Y CA 1.652 59.722 58.100 -0.051 0.000 1.135 229 Y CB 0.186 38.616 38.460 -0.049 0.000 0.980 229 Y HN 0.233 nan 8.280 nan 0.000 0.499 230 R N 0.029 120.527 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.691 4.340 0.000 0.000 0.277 230 R C -0.076 176.197 176.300 -0.044 0.000 0.977 230 R CA -0.987 55.056 56.100 -0.093 0.000 0.950 230 R CB 1.220 31.489 30.300 -0.052 0.000 1.165 230 R HN -0.037 nan 8.270 nan 0.000 0.474 231 R N 1.956 122.424 120.500 -0.053 0.000 4.576 231 R HA 0.084 4.424 4.340 0.000 0.000 0.185 231 R C -1.030 175.249 176.300 -0.036 0.000 1.837 231 R CA 0.414 56.491 56.100 -0.039 0.000 1.520 231 R CB -0.468 29.811 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.728 115.261 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.504 4.350 0.000 0.000 0.288 232 T C 0.893 175.559 174.700 -0.057 0.000 1.021 232 T CA -0.789 61.290 62.100 -0.035 0.000 1.000 232 T CB 2.432 71.292 68.868 -0.014 0.000 1.034 232 T HN 0.228 nan 8.240 nan 0.000 0.467 233 K N 1.534 121.892 120.400 -0.069 0.000 2.063 233 K HA -0.186 4.134 4.320 0.000 0.000 0.208 233 K C 2.099 178.617 176.600 -0.138 0.000 1.048 233 K CA 2.026 58.254 56.287 -0.098 0.000 0.928 233 K CB 0.009 32.452 32.500 -0.094 0.000 0.713 233 K HN 0.810 nan 8.250 nan 0.000 0.442 234 E N -0.055 120.055 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.132 4.350 0.000 0.000 0.194 234 E C 1.194 177.707 176.600 -0.145 0.000 0.988 234 E CA 1.588 57.841 56.400 -0.246 0.000 0.811 234 E CB -0.154 29.371 29.700 -0.292 0.000 0.746 234 E HN 0.280 nan 8.360 nan 0.000 0.466 235 D N 0.604 120.969 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.610 4.640 0.000 0.000 0.202 235 D C 2.046 178.280 176.300 -0.110 0.000 0.970 235 D CA 1.175 55.155 54.000 -0.033 0.000 0.837 235 D CB -0.096 40.710 40.800 0.010 0.000 0.981 235 D HN 0.238 nan 8.370 nan 0.000 0.475 236 M N 0.186 119.709 119.600 -0.127 0.000 2.159 236 M HA -0.103 4.377 4.480 0.000 0.000 0.263 236 M C 1.855 178.017 176.300 -0.229 0.000 1.063 236 M CA 1.263 56.463 55.300 -0.166 0.000 1.110 236 M CB -0.206 32.314 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.547 120.606 120.200 -0.234 0.000 2.107 237 E HA -0.091 4.259 4.350 0.000 0.000 0.191 237 E C 2.150 178.560 176.600 -0.317 0.000 0.982 237 E CA 1.032 57.256 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.419 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.626 123.291 122.820 -0.258 0.000 1.972 238 A HA -0.172 4.148 4.320 0.000 0.000 0.219 238 A C 2.298 179.698 177.584 -0.307 0.000 1.169 238 A CA 0.999 52.883 52.037 -0.254 0.000 0.635 238 A CB -0.619 18.322 19.000 -0.099 0.000 0.810 238 A HN 0.336 nan 8.150 nan 0.000 0.446 239 C N -1.272 117.847 119.300 -0.301 0.000 2.467 239 C HA 0.133 4.594 4.460 0.000 0.000 0.279 239 C C 2.466 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.486 59.281 59.018 -0.371 0.000 1.748 239 C CB -1.259 26.244 27.740 -0.395 0.000 1.977 239 C HN 0.658 nan 8.230 nan 0.000 0.501 240 L N 0.611 121.605 121.223 -0.381 0.000 2.093 240 L HA -0.123 4.218 4.340 0.000 0.000 0.208 240 L C 2.792 179.566 176.870 -0.161 0.000 1.085 240 L CA 1.403 56.023 54.840 -0.368 0.000 0.755 240 L CB -0.424 41.310 42.059 -0.542 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.247 119.130 120.500 -0.205 0.000 2.148 241 R HA -0.108 4.232 4.340 0.000 0.000 0.227 241 R C 2.063 178.226 176.300 -0.229 0.000 1.103 241 R CA 0.921 56.914 56.100 -0.177 0.000 0.983 241 R CB -0.223 29.732 30.300 -0.575 0.000 0.874 241 R HN 0.252 nan 8.270 nan 0.000 0.451 242 V N 2.874 122.632 119.914 -0.260 0.000 2.270 242 V HA -0.273 3.847 4.120 0.000 0.000 0.245 242 V C 2.127 178.246 176.094 0.043 0.000 1.043 242 V CA 2.135 64.334 62.300 -0.169 0.000 1.014 242 V CB -0.608 31.068 31.823 -0.245 0.000 0.645 242 V HN 0.556 nan 8.190 nan 0.000 0.447 243 N N 0.591 119.269 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 0.000 0.000 0.180 243 N C 1.804 177.444 175.510 0.216 0.000 1.050 243 N CA 1.315 54.406 53.050 0.067 0.000 0.906 243 N CB -0.099 38.373 38.487 -0.026 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.322 110.285 108.800 0.271 0.000 2.394 244 G HA2 -0.224 3.736 3.960 0.000 0.000 0.214 244 G HA3 -0.224 3.736 3.960 0.000 0.000 0.214 244 G C 1.205 176.288 174.900 0.305 0.000 1.176 244 G CA 0.623 45.955 45.100 0.386 0.000 0.786 244 G HN 0.604 nan 8.290 nan 0.000 0.533 245 W N 2.199 123.440 121.300 -0.099 0.000 3.047 245 W HA 0.203 4.863 4.660 0.000 0.000 0.250 245 W C 1.484 177.992 176.519 -0.018 0.000 1.314 245 W CA 1.065 58.288 57.345 -0.203 0.000 1.540 245 W CB -1.031 28.179 29.460 -0.417 0.000 1.127 245 W HN 0.324 nan 8.180 nan 0.000 0.679 246 S N -0.783 114.893 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.827 4.470 0.000 0.000 0.226 246 S C 1.728 176.518 174.600 0.316 0.000 1.054 246 S CA 0.657 58.789 58.200 -0.115 0.000 0.910 246 S CB -0.044 62.799 63.200 -0.595 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.231 110.229 108.800 0.329 0.000 2.849 247 G HA2 0.175 4.135 3.960 0.000 0.000 0.202 247 G HA3 0.175 4.135 3.960 0.000 0.000 0.202 247 G C 0.684 175.838 174.900 0.424 0.000 1.138 247 G CA 0.334 45.665 45.100 0.385 0.000 0.692 247 G HN 0.360 nan 8.290 nan 0.000 0.786 248 D N 0.125 120.791 120.400 0.444 0.000 2.149 248 D HA -0.122 4.519 4.640 0.000 0.000 0.198 248 D C 1.706 178.236 176.300 0.383 0.000 0.990 248 D CA 0.496 54.788 54.000 0.488 0.000 0.839 248 D CB -0.214 40.913 40.800 0.545 0.000 0.948 248 D HN 0.446 nan 8.370 nan 0.000 0.460 249 W N 0.140 121.493 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 0.000 0.000 0.281 249 W C 0.716 177.139 176.519 -0.161 0.000 1.219 249 W CA 1.061 58.372 57.345 -0.057 0.000 1.220 249 W CB -0.014 29.292 29.460 -0.257 0.000 1.127 249 W HN 0.142 nan 8.180 nan 0.000 0.556 250 Y N -0.899 119.551 120.300 0.250 0.000 2.500 250 Y HA 0.091 4.642 4.550 0.000 0.000 0.284 250 Y C 2.408 178.290 175.900 -0.030 0.000 1.118 250 Y CA 0.534 58.660 58.100 0.045 0.000 1.241 250 Y CB -0.972 37.517 38.460 0.047 0.000 1.171 250 Y HN -0.286 nan 8.280 nan 0.000 0.540 251 L N -0.140 121.188 121.223 0.175 0.000 2.156 251 L HA -0.142 4.198 4.340 0.000 0.000 0.208 251 L C 1.447 178.408 176.870 0.152 0.000 1.095 251 L CA 1.147 56.022 54.840 0.059 0.000 0.770 251 L CB -0.302 41.602 42.059 -0.258 0.000 0.914 251 L HN 0.150 nan 8.230 nan 0.000 0.439 252 D N -0.015 120.529 120.400 0.240 0.000 2.097 252 D HA -0.118 4.523 4.640 0.000 0.000 0.195 252 D C -0.576 175.742 176.300 0.031 0.000 0.989 252 D CA 1.246 55.425 54.000 0.299 0.000 0.827 252 D CB -1.312 39.721 40.800 0.388 0.000 0.966 252 D HN 0.206 nan 8.370 nan 0.000 0.456 253 P HA -0.034 nan 4.420 nan 0.000 0.220 253 P C 1.387 178.561 177.300 -0.211 0.000 1.148 253 P CA 0.819 63.722 63.100 -0.328 0.000 0.803 253 P CB 0.120 31.468 31.700 -0.587 0.000 0.782 254 I N -2.959 117.546 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.970 4.170 0.000 0.000 0.243 254 I C 1.943 177.991 176.117 -0.116 0.000 1.094 254 I CA 1.442 62.707 61.300 -0.058 0.000 1.393 254 I CB -0.444 37.530 38.000 -0.044 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.623 119.512 120.300 -0.275 0.000 2.397 255 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 255 Y C 1.676 177.259 175.900 -0.528 0.000 1.115 255 Y CA 1.110 58.941 58.100 -0.448 0.000 1.208 255 Y CB 0.094 38.094 38.460 -0.768 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.050 117.888 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.950 4.527 0.000 0.000 0.314 256 F C 1.687 177.102 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.924 58.000 -0.203 0.000 1.217 256 F CB 0.068 39.048 39.000 -0.034 0.000 1.056 256 F HN -0.074 nan 8.300 nan 0.000 0.577 257 G N 1.442 109.760 108.800 -0.804 0.000 2.176 257 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 257 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 257 G C -0.098 174.651 174.900 -0.252 0.000 1.024 257 G CA 0.407 45.115 45.100 -0.653 0.000 0.755 257 G HN 0.541 nan 8.290 nan 0.000 0.507 258 E N -1.378 118.708 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.899 4.350 0.000 0.000 0.280 258 E C -0.900 175.611 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.941 56.400 -0.136 0.000 0.782 258 E CB 0.918 30.607 29.700 -0.019 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.637 121.832 120.300 -0.174 0.000 2.457 259 Y HA 0.177 4.728 4.550 0.000 0.000 0.341 259 Y C -1.692 174.141 175.900 -0.112 0.000 1.240 259 Y CA -1.569 56.339 58.100 -0.319 0.000 1.437 259 Y CB 0.369 38.462 38.460 -0.612 0.000 1.328 259 Y HN 0.342 nan 8.280 nan 0.000 0.588 260 P HA -0.071 nan 4.420 nan 0.000 0.262 260 P C 0.315 177.612 177.300 -0.006 0.000 1.199 260 P CA -0.072 63.056 63.100 0.046 0.000 0.763 260 P CB 1.060 32.689 31.700 -0.119 0.000 0.790 261 K N 3.587 124.042 120.400 0.090 0.000 2.034 261 K HA -0.179 4.141 4.320 0.000 0.000 0.214 261 K C 1.898 178.580 176.600 0.136 0.000 1.051 261 K CA 1.887 58.249 56.287 0.125 0.000 0.931 261 K CB -1.066 31.520 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.259 119.760 119.950 0.117 0.000 2.202 262 F HA -0.163 4.364 4.527 0.000 0.000 0.301 262 F C 1.962 177.831 175.800 0.115 0.000 1.082 262 F CA 0.894 58.948 58.000 0.091 0.000 1.313 262 F CB -0.662 38.357 39.000 0.032 0.000 1.024 262 F HN -0.130 nan 8.300 nan 0.000 0.495 263 M N 0.676 119.966 119.600 -0.517 0.000 2.236 263 M HA 0.026 4.506 4.480 0.000 0.000 0.266 263 M C 2.352 178.686 176.300 0.057 0.000 1.070 263 M CA 1.082 56.199 55.300 -0.306 0.000 1.137 263 M CB -1.228 31.221 32.600 -0.253 0.000 1.378 263 M HN 0.360 nan 8.290 nan 0.000 0.426 264 L N 0.104 121.471 121.223 0.240 0.000 2.012 264 L HA -0.273 4.067 4.340 0.000 0.000 0.210 264 L C 2.070 179.068 176.870 0.213 0.000 1.073 264 L CA 1.249 56.276 54.840 0.311 0.000 0.748 264 L CB -0.737 41.458 42.059 0.227 0.000 0.891 264 L HN 0.265 nan 8.230 nan 0.000 0.431 265 D N -0.959 119.539 120.400 0.164 0.000 2.144 265 D HA -0.250 4.390 4.640 0.000 0.000 0.199 265 D C 1.780 178.150 176.300 0.118 0.000 0.984 265 D CA 1.017 55.096 54.000 0.132 0.000 0.834 265 D CB -0.289 40.594 40.800 0.139 0.000 0.955 265 D HN 0.469 nan 8.370 nan 0.000 0.465 266 W N 0.725 121.986 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.398 4.660 0.000 0.000 0.309 266 W C 1.778 178.237 176.519 -0.100 0.000 1.206 266 W CA 1.002 58.258 57.345 -0.148 0.000 1.284 266 W CB -0.403 28.862 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.908 121.280 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 267 Y C 2.581 178.508 175.900 0.045 0.000 1.137 267 Y CA 1.909 60.052 58.100 0.072 0.000 1.163 267 Y CB -1.298 37.186 38.460 0.040 0.000 0.988 267 Y HN 0.116 nan 8.280 nan 0.000 0.518 268 E N 0.289 120.595 120.200 0.177 0.000 2.085 268 E HA -0.264 4.086 4.350 0.000 0.000 0.194 268 E C 2.161 178.746 176.600 -0.026 0.000 0.994 268 E CA 1.207 57.648 56.400 0.067 0.000 0.801 268 E CB -0.306 29.430 29.700 0.061 0.000 0.743 268 E HN 0.465 nan 8.360 nan 0.000 0.453 269 N N 0.271 118.922 118.700 -0.082 0.000 2.289 269 N HA -0.141 4.600 4.740 0.000 0.000 0.184 269 N C 1.695 177.098 175.510 -0.179 0.000 1.016 269 N CA 0.649 53.605 53.050 -0.157 0.000 0.872 269 N CB 0.048 38.384 38.487 -0.251 0.000 0.973 269 N HN 0.258 nan 8.380 nan 0.000 0.433 270 L N -0.526 120.612 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 4.340 0.000 0.000 0.225 270 L C 1.078 177.806 176.870 -0.237 0.000 1.119 270 L CA 0.401 55.191 54.840 -0.082 0.000 0.871 270 L CB 0.136 42.283 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.440 108.216 108.800 -0.240 0.000 2.203 271 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 271 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 271 G C -0.519 174.029 174.900 -0.588 0.000 1.058 271 G CA -0.523 44.343 45.100 -0.390 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.560 119.721 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 272 Y C 0.399 176.267 175.900 -0.053 0.000 0.969 272 Y CA -0.971 57.086 58.100 -0.072 0.000 1.052 272 Y CB 2.209 40.590 38.460 -0.132 0.000 1.215 272 Y HN 0.139 nan 8.280 nan 0.000 0.451 273 K N 3.490 123.926 120.400 0.060 0.000 2.523 273 K HA 0.401 4.721 4.320 0.000 0.000 0.257 273 K C -3.099 173.465 176.600 -0.060 0.000 0.932 273 K CA -2.142 54.154 56.287 0.014 0.000 0.812 273 K CB 2.628 35.130 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -2.443 174.697 177.300 -0.267 0.000 1.216 274 P CA -1.232 61.731 63.100 -0.228 0.000 0.771 274 P CB 0.109 31.562 31.700 -0.411 0.000 0.864 275 P HA 0.149 nan 4.420 nan 0.000 0.238 275 P C 0.088 177.276 177.300 -0.186 0.000 1.729 275 P CA 0.091 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.487 31.232 31.700 0.032 0.000 1.980 276 I N 1.694 122.097 120.570 -0.277 0.000 2.421 276 I HA 0.061 4.231 4.170 0.000 0.000 0.291 276 I C 0.752 176.915 176.117 0.077 0.000 1.089 276 I CA -0.370 60.852 61.300 -0.131 0.000 1.354 276 I CB 0.781 38.738 38.000 -0.073 0.000 1.413 276 I HN -0.062 nan 8.210 nan 0.000 0.513 277 V N 5.657 125.690 119.914 0.197 0.000 2.509 277 V HA 0.052 4.172 4.120 0.000 0.000 0.284 277 V C 0.291 176.456 176.094 0.118 0.000 1.047 277 V CA -0.587 61.797 62.300 0.139 0.000 0.952 277 V CB 1.632 33.544 31.823 0.148 0.000 0.988 277 V HN 0.686 nan 8.190 nan 0.000 0.469 278 D N 3.316 123.764 120.400 0.080 0.000 2.581 278 D HA 0.314 4.954 4.640 0.000 0.000 0.238 278 D C 1.109 177.450 176.300 0.068 0.000 1.145 278 D CA 2.125 56.165 54.000 0.066 0.000 0.866 278 D CB 0.390 41.219 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.545 112.385 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.658 3.960 0.000 0.000 0.225 279 G HA3 -0.302 3.658 3.960 0.000 0.000 0.225 279 G C 1.134 176.075 174.900 0.068 0.000 1.003 279 G CA 0.382 45.518 45.100 0.060 0.000 0.622 279 G HN 0.560 nan 8.290 nan 0.000 0.507 280 D N 0.772 121.231 120.400 0.098 0.000 2.106 280 D HA -0.095 4.545 4.640 0.000 0.000 0.191 280 D C 2.703 179.047 176.300 0.073 0.000 0.997 280 D CA 1.675 55.739 54.000 0.106 0.000 0.834 280 D CB -0.222 40.719 40.800 0.235 0.000 0.956 280 D HN 0.353 nan 8.370 nan 0.000 0.448 281 M N 0.451 120.099 119.600 0.080 0.000 2.202 281 M HA -0.124 4.356 4.480 0.000 0.000 0.262 281 M C 1.864 178.191 176.300 0.046 0.000 1.063 281 M CA 1.264 56.574 55.300 0.017 0.000 1.097 281 M CB -1.016 31.581 32.600 -0.004 0.000 1.382 281 M HN -0.018 nan 8.290 nan 0.000 0.413 282 E N 0.298 120.538 120.200 0.067 0.000 2.152 282 E HA 0.007 4.357 4.350 0.000 0.000 0.192 282 E C 2.211 178.846 176.600 0.059 0.000 0.983 282 E CA 0.694 57.145 56.400 0.084 0.000 0.818 282 E CB -0.367 29.368 29.700 0.058 0.000 0.758 282 E HN 0.444 nan 8.360 nan 0.000 0.467 283 L N 0.112 121.359 121.223 0.039 0.000 2.093 283 L HA -0.083 4.258 4.340 0.000 0.000 0.208 283 L C 2.134 179.014 176.870 0.017 0.000 1.085 283 L CA 0.929 55.782 54.840 0.021 0.000 0.755 283 L CB -0.335 41.737 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.272 119.312 120.570 0.023 0.000 2.439 284 I HA -0.209 3.962 4.170 0.000 0.000 0.251 284 I C 1.438 177.597 176.117 0.070 0.000 1.139 284 I CA 0.477 61.795 61.300 0.030 0.000 1.438 284 I CB -0.365 37.609 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.518 122.554 119.070 -0.058 0.000 3.775 285 H HA 0.142 4.699 4.556 0.000 0.000 0.200 285 H C -0.360 174.918 175.328 -0.083 0.000 1.655 285 H CA 0.032 56.038 56.048 -0.069 0.000 1.359 285 H CB -0.684 29.052 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.960 121.755 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.668 4.340 0.000 0.000 0.265 286 Q C -2.460 173.446 176.000 -0.157 0.000 0.985 286 Q CA -2.376 53.357 55.803 -0.117 0.000 0.849 286 Q CB 1.684 30.351 28.738 -0.117 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.045 nan 4.420 nan 0.000 0.263 287 P C -0.353 176.821 177.300 -0.210 0.000 1.195 287 P CA 0.317 63.281 63.100 -0.227 0.000 0.762 287 P CB 0.228 31.834 31.700 -0.157 0.000 0.799 288 I N -0.667 119.735 120.570 -0.280 0.000 2.648 288 I HA 0.418 4.589 4.170 0.000 0.000 0.304 288 I C 0.469 176.496 176.117 -0.150 0.000 1.009 288 I CA -0.704 60.461 61.300 -0.225 0.000 1.114 288 I CB 2.028 39.892 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.053 123.387 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.722 4.640 0.000 0.000 0.208 289 D C -0.084 176.362 176.300 0.243 0.000 0.962 289 D CA 1.505 55.553 54.000 0.080 0.000 0.865 289 D CB 0.159 41.067 40.800 0.180 0.000 0.939 289 D HN 0.560 nan 8.370 nan 0.000 0.510 290 F N -1.247 118.774 119.950 0.118 0.000 2.773 290 F HA 0.494 5.021 4.527 0.000 0.000 0.314 290 F C -1.951 173.950 175.800 0.167 0.000 1.160 290 F CA -1.408 56.680 58.000 0.146 0.000 0.920 290 F CB 0.903 40.045 39.000 0.237 0.000 1.323 290 F HN -0.392 nan 8.300 nan 0.000 0.457 291 I N 1.510 122.301 120.570 0.368 0.000 2.436 291 I HA 0.577 4.747 4.170 0.000 0.000 0.289 291 I C 0.048 176.407 176.117 0.403 0.000 1.010 291 I CA -1.106 60.328 61.300 0.225 0.000 1.098 291 I CB 2.008 40.047 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.336 116.353 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.447 3.960 0.000 0.000 0.306 292 G HA3 0.487 4.447 3.960 0.000 0.000 0.306 292 G C -0.322 174.675 174.900 0.162 0.000 1.094 292 G CA -0.335 44.956 45.100 0.319 0.000 0.953 292 G HN 0.344 nan 8.290 nan 0.000 0.420 293 I N 2.799 123.449 120.570 0.134 0.000 2.325 293 I HA 0.187 4.357 4.170 0.000 0.000 0.291 293 I C -0.535 175.630 176.117 0.081 0.000 1.019 293 I CA -0.918 60.445 61.300 0.106 0.000 1.302 293 I CB 1.124 39.185 38.000 0.101 0.000 1.401 293 I HN 0.289 nan 8.210 nan 0.000 0.485 294 N N 6.977 125.728 118.700 0.084 0.000 2.501 294 N HA 0.240 4.981 4.740 0.000 0.000 0.245 294 N C -1.010 174.545 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.032 0.000 0.941 294 N CB 1.280 39.801 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.778 121.983 120.300 -0.157 0.000 2.446 295 Y HA 0.405 4.955 4.550 0.000 0.000 0.345 295 Y C -0.489 175.274 175.900 -0.229 0.000 0.984 295 Y CA -0.451 57.615 58.100 -0.057 0.000 1.058 295 Y CB 1.074 39.571 38.460 0.062 0.000 1.220 295 Y HN 0.471 nan 8.280 nan 0.000 0.455 296 Y N 0.980 120.893 120.300 -0.645 0.000 2.589 296 Y HA 0.258 4.809 4.550 0.000 0.000 0.274 296 Y C 0.573 176.299 175.900 -0.290 0.000 1.177 296 Y CA 0.486 58.473 58.100 -0.189 0.000 1.123 296 Y CB 1.051 39.560 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.539 113.701 114.554 -0.524 0.000 2.718 297 T HA 0.630 4.980 4.350 0.000 0.000 0.306 297 T C -1.676 173.021 174.700 -0.005 0.000 1.485 297 T CA 0.024 62.063 62.100 -0.103 0.000 0.997 297 T CB 1.098 70.021 68.868 0.091 0.000 1.504 297 T HN 0.181 nan 8.240 nan 0.000 0.497 298 S N 0.377 116.229 115.700 0.253 0.000 2.596 298 S HA 0.861 5.331 4.470 0.000 0.000 0.270 298 S C -0.607 174.010 174.600 0.029 0.000 1.155 298 S CA -0.339 58.012 58.200 0.252 0.000 0.827 298 S CB 1.400 64.958 63.200 0.596 0.000 1.130 298 S HN 1.355 nan 8.310 nan 0.000 0.467 299 S N 0.483 116.135 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 0.000 0.000 0.316 299 S C -0.709 173.759 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.287 64.413 63.200 -0.124 0.000 1.276 299 S HN 0.985 nan 8.310 nan 0.000 0.565 300 M N 2.177 121.673 119.600 -0.174 0.000 2.046 300 M HA 0.496 4.976 4.480 0.000 0.000 0.309 300 M C -1.966 174.250 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.838 55.300 -0.136 0.000 0.915 300 M CB 0.473 33.040 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.366 121.977 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.468 4.740 0.000 0.000 0.288 301 N C -1.285 174.168 175.510 -0.096 0.000 1.186 301 N CA -0.701 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.432 39.802 38.487 -0.195 0.000 1.219 301 N HN 0.651 nan 8.380 nan 0.000 0.525 302 R N -0.674 119.762 120.500 -0.107 0.000 2.707 302 R HA 0.390 4.730 4.340 0.000 0.000 0.272 302 R C -1.502 174.791 176.300 -0.012 0.000 1.011 302 R CA -0.902 55.186 56.100 -0.019 0.000 0.893 302 R CB 0.497 30.792 30.300 -0.007 0.000 1.233 302 R HN 0.453 nan 8.270 nan 0.000 0.464 303 Y N 2.376 122.627 120.300 -0.081 0.000 2.511 303 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 303 Y C -0.770 175.097 175.900 -0.054 0.000 1.177 303 Y CA 0.313 58.365 58.100 -0.079 0.000 1.422 303 Y CB 0.708 39.135 38.460 -0.055 0.000 1.271 303 Y HN 0.782 nan 8.280 nan 0.000 0.550 304 N N 7.540 125.833 118.700 -0.679 0.000 2.699 304 N HA 0.241 4.981 4.740 0.000 0.000 0.271 304 N C -2.713 172.461 175.510 -0.561 0.000 1.216 304 N CA -1.605 51.110 53.050 -0.558 0.000 0.844 304 N CB 1.948 40.272 38.487 -0.273 0.000 1.462 304 N HN 0.258 nan 8.380 nan 0.000 0.555 305 P HA 0.065 nan 4.420 nan 0.000 0.226 305 P C 0.716 177.927 177.300 -0.148 0.000 1.153 305 P CA 0.642 63.563 63.100 -0.298 0.000 0.777 305 P CB 0.203 31.781 31.700 -0.203 0.000 0.794 306 G N -0.270 108.438 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.953 3.960 0.000 0.000 0.278 306 G HA3 -0.007 3.953 3.960 0.000 0.000 0.278 306 G C 0.797 175.652 174.900 -0.075 0.000 1.349 306 G CA -0.316 44.728 45.100 -0.093 0.000 1.037 306 G HN 0.035 nan 8.290 nan 0.000 0.508 307 E N -0.434 119.734 120.200 -0.053 0.000 2.118 307 E HA -0.174 4.176 4.350 0.000 0.000 0.195 307 E C 2.764 179.334 176.600 -0.051 0.000 0.992 307 E CA 1.039 57.416 56.400 -0.039 0.000 0.804 307 E CB -0.147 29.537 29.700 -0.028 0.000 0.741 307 E HN 0.443 nan 8.360 nan 0.000 0.458 308 A N 1.054 123.833 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.197 4.320 0.000 0.000 0.220 308 A C 2.350 179.875 177.584 -0.100 0.000 1.164 308 A CA 1.671 53.660 52.037 -0.080 0.000 0.643 308 A CB -0.819 18.127 19.000 -0.089 0.000 0.806 308 A HN 0.364 nan 8.150 nan 0.000 0.451 309 G N -1.568 107.163 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 0.000 0.000 0.217 309 G HA3 0.393 4.353 3.960 0.000 0.000 0.217 309 G C 1.134 175.972 174.900 -0.104 0.000 1.138 309 G CA 0.694 45.713 45.100 -0.135 0.000 0.793 309 G HN 1.664 nan 8.290 nan 0.000 0.539 310 G N -0.183 108.581 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 310 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 310 G C 0.966 175.875 174.900 0.015 0.000 1.354 310 G CA 0.194 45.276 45.100 -0.029 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.350 119.274 119.600 0.040 0.000 2.149 311 M HA 0.039 4.519 4.480 0.000 0.000 0.261 311 M C 2.295 178.719 176.300 0.207 0.000 1.064 311 M CA 2.061 57.430 55.300 0.114 0.000 1.102 311 M CB -0.805 31.873 32.600 0.130 0.000 1.369 311 M HN 0.520 nan 8.290 nan 0.000 0.408 312 L N -0.161 120.992 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.396 4.340 0.000 0.000 0.228 312 L C 0.739 177.456 176.870 -0.256 0.000 1.133 312 L CA -0.135 54.465 54.840 -0.400 0.000 0.880 312 L CB -0.263 41.297 42.059 -0.832 0.000 1.033 312 L HN 0.252 nan 8.230 nan 0.000 0.450 313 S N 0.249 115.960 115.700 0.018 0.000 3.614 313 S HA -0.188 4.282 4.470 0.000 0.000 0.360 313 S C 0.424 174.953 174.600 -0.118 0.000 1.023 313 S CA 0.951 59.153 58.200 0.003 0.000 1.114 313 S CB -1.069 62.299 63.200 0.281 0.000 0.907 313 S HN 0.516 nan 8.310 nan 0.000 0.470 314 S N 0.775 116.359 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.860 4.470 0.000 0.000 0.262 314 S C -0.674 173.811 174.600 -0.192 0.000 1.229 314 S CA -0.628 57.451 58.200 -0.202 0.000 1.151 314 S CB 0.930 63.954 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.824 123.920 120.200 -0.172 0.000 2.229 315 E HA 0.578 4.928 4.350 0.000 0.000 0.283 315 E C -0.098 176.393 176.600 -0.181 0.000 1.030 315 E CA -0.516 55.784 56.400 -0.167 0.000 0.836 315 E CB 1.035 30.635 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.414 128.137 122.820 -0.162 0.000 2.363 316 A HA 0.445 4.766 4.320 0.000 0.000 0.270 316 A C -0.308 177.172 177.584 -0.173 0.000 1.121 316 A CA -0.403 51.538 52.037 -0.161 0.000 0.800 316 A CB 0.336 19.261 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.749 122.197 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 0.000 0.000 0.289 317 I C 0.634 176.681 176.117 -0.117 0.000 1.010 317 I CA -0.449 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.977 39.699 38.000 -0.464 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.801 121.461 115.700 -0.067 0.000 2.546 318 S HA 0.115 4.585 4.470 0.000 0.000 0.290 318 S C 1.055 175.667 174.600 0.020 0.000 1.290 318 S CA 0.062 58.256 58.200 -0.010 0.000 1.069 318 S CB 0.381 63.585 63.200 0.008 0.000 0.846 318 S HN 0.616 nan 8.310 nan 0.000 0.495 319 M N 4.321 123.948 119.600 0.046 0.000 2.556 319 M HA 0.180 4.660 4.480 0.000 0.000 0.245 319 M C 1.772 178.128 176.300 0.094 0.000 1.128 319 M CA 0.650 55.998 55.300 0.081 0.000 1.069 319 M CB -0.271 32.387 32.600 0.096 0.000 1.469 319 M HN 0.987 nan 8.290 nan 0.000 0.494 320 G N 1.256 110.106 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 320 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 320 G C 0.261 175.222 174.900 0.102 0.000 0.983 320 G CA 0.218 45.368 45.100 0.083 0.000 0.676 320 G HN 0.689 nan 8.290 nan 0.000 0.528 321 A N 0.687 123.583 122.820 0.127 0.000 2.346 321 A HA 0.680 5.000 4.320 0.000 0.000 0.252 321 A C -0.762 176.916 177.584 0.156 0.000 1.089 321 A CA -0.348 51.782 52.037 0.156 0.000 0.797 321 A CB 0.245 19.370 19.000 0.208 0.000 1.047 321 A HN 0.349 nan 8.150 nan 0.000 0.494 322 P HA 0.237 nan 4.420 nan 0.000 0.269 322 P C -0.883 176.538 177.300 0.201 0.000 1.209 322 P CA 0.171 63.373 63.100 0.169 0.000 0.776 322 P CB 0.580 32.385 31.700 0.175 0.000 0.876 323 K N 0.312 120.818 120.400 0.177 0.000 2.340 323 K HA 0.465 4.785 4.320 0.000 0.000 0.244 323 K C 0.525 177.198 176.600 0.122 0.000 0.973 323 K CA -0.728 55.656 56.287 0.162 0.000 0.828 323 K CB 1.464 34.038 32.500 0.123 0.000 1.226 323 K HN 0.458 nan 8.250 nan 0.000 0.437 324 T N -2.117 112.422 114.554 -0.025 0.000 2.788 324 T HA 0.090 4.440 4.350 0.000 0.000 0.280 324 T C 0.618 175.140 174.700 -0.297 0.000 0.984 324 T CA -0.553 61.325 62.100 -0.369 0.000 0.972 324 T CB 0.457 68.887 68.868 -0.731 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.358 119.807 120.400 -0.393 0.000 2.351 325 D HA -0.004 4.637 4.640 0.000 0.000 0.216 325 D C 1.367 177.495 176.300 -0.286 0.000 0.968 325 D CA 0.499 54.368 54.000 -0.218 0.000 0.899 325 D CB -0.132 40.589 40.800 -0.131 0.000 0.907 325 D HN 0.580 nan 8.370 nan 0.000 0.514 326 I N -0.957 119.316 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.262 4.170 0.000 0.000 0.326 326 I C 1.054 176.941 176.117 -0.384 0.000 1.283 326 I CA 0.434 61.419 61.300 -0.524 0.000 1.161 326 I CB 0.217 37.669 38.000 -0.914 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.209 108.868 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 327 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 327 G C -0.342 174.696 174.900 0.229 0.000 0.984 327 G CA -0.328 44.779 45.100 0.012 0.000 0.660 327 G HN 0.237 nan 8.290 nan 0.000 0.525 328 W N 1.926 123.224 121.300 -0.003 0.000 2.351 328 W HA 0.630 5.290 4.660 0.000 0.000 0.311 328 W C 0.631 177.200 176.519 0.084 0.000 1.168 328 W CA -1.750 55.616 57.345 0.035 0.000 1.200 328 W CB 0.253 29.731 29.460 0.029 0.000 1.221 328 W HN 0.191 nan 8.180 nan 0.000 0.519 329 E N 2.458 122.856 120.200 0.330 0.000 2.398 329 E HA 0.088 4.438 4.350 0.000 0.000 0.263 329 E C -0.070 176.759 176.600 0.380 0.000 1.046 329 E CA -0.262 56.311 56.400 0.289 0.000 0.908 329 E CB 0.938 30.771 29.700 0.221 0.000 0.963 329 E HN 0.062 nan 8.360 nan 0.000 0.431 330 I N 3.312 124.118 120.570 0.394 0.000 2.301 330 I HA 0.072 4.243 4.170 0.000 0.000 0.292 330 I C -0.559 175.837 176.117 0.465 0.000 1.046 330 I CA -0.127 61.465 61.300 0.487 0.000 1.282 330 I CB -0.367 37.905 38.000 0.453 0.000 1.409 330 I HN 0.535 nan 8.210 nan 0.000 0.484 331 Y N 5.926 126.441 120.300 0.358 0.000 2.592 331 Y HA 0.513 5.064 4.550 0.000 0.000 0.354 331 Y C 1.012 177.072 175.900 0.268 0.000 1.063 331 Y CA -0.639 57.629 58.100 0.280 0.000 1.205 331 Y CB 1.265 39.907 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.733 124.468 122.820 -0.142 0.000 1.948 332 A HA -0.228 4.093 4.320 0.000 0.000 0.220 332 A C 2.000 179.338 177.584 -0.409 0.000 1.177 332 A CA 2.149 53.836 52.037 -0.583 0.000 0.636 332 A CB -0.266 18.280 19.000 -0.757 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.736 119.174 120.200 -0.484 0.000 2.265 333 E HA -0.099 4.252 4.350 0.000 0.000 0.196 333 E C 1.932 178.422 176.600 -0.184 0.000 0.996 333 E CA 0.740 56.918 56.400 -0.371 0.000 0.832 333 E CB -0.365 29.043 29.700 -0.486 0.000 0.756 333 E HN 0.595 nan 8.360 nan 0.000 0.491 334 G N 0.914 109.689 108.800 -0.043 0.000 2.448 334 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 334 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 334 G C 1.463 175.947 174.900 -0.692 0.000 1.127 334 G CA 0.299 45.445 45.100 0.077 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.826 119.865 121.223 -0.886 0.000 1.994 335 L HA -0.088 4.253 4.340 0.000 0.000 0.208 335 L C 2.584 179.185 176.870 -0.448 0.000 1.071 335 L CA 1.818 56.118 54.840 -0.899 0.000 0.745 335 L CB -0.345 41.478 42.059 -0.393 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.037 121.118 120.300 -0.365 0.000 2.128 336 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 336 Y C 2.252 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.038 59.990 58.100 -0.246 0.000 1.149 336 Y CB -0.367 37.985 38.460 -0.181 0.000 0.976 336 Y HN 0.313 nan 8.280 nan 0.000 0.505 337 D N 0.236 120.376 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.452 4.640 0.000 0.000 0.196 337 D C 2.167 177.879 176.300 -0.979 0.000 0.992 337 D CA 1.510 55.159 54.000 -0.585 0.000 0.833 337 D CB -0.597 40.004 40.800 -0.332 0.000 0.954 337 D HN 0.416 nan 8.370 nan 0.000 0.455 338 L N 0.589 121.106 121.223 -1.177 0.000 2.056 338 L HA -0.074 4.266 4.340 0.000 0.000 0.207 338 L C 2.170 178.803 176.870 -0.395 0.000 1.078 338 L CA 1.335 55.607 54.840 -0.947 0.000 0.749 338 L CB -0.564 41.117 42.059 -0.629 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.946 120.065 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.142 4.340 0.000 0.000 0.208 339 L C 2.748 179.495 176.870 -0.204 0.000 1.077 339 L CA 1.253 55.975 54.840 -0.196 0.000 0.747 339 L CB -0.543 41.422 42.059 -0.156 0.000 0.896 339 L HN 0.258 nan 8.230 nan 0.000 0.432 340 R N -0.281 119.994 120.500 -0.375 0.000 2.081 340 R HA -0.237 4.103 4.340 0.000 0.000 0.235 340 R C 2.296 178.517 176.300 -0.132 0.000 1.131 340 R CA 1.689 57.590 56.100 -0.332 0.000 0.960 340 R CB -0.907 29.052 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.451 120.623 120.300 -0.214 0.000 2.114 341 Y HA -0.213 4.338 4.550 0.000 0.000 0.284 341 Y C 2.019 177.932 175.900 0.022 0.000 1.143 341 Y CA 2.564 60.638 58.100 -0.043 0.000 1.135 341 Y CB -0.576 37.910 38.460 0.044 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.693 115.357 114.554 0.182 0.000 2.746 342 T HA -0.197 4.153 4.350 0.000 0.000 0.267 342 T C 2.085 176.854 174.700 0.116 0.000 1.039 342 T CA 1.398 63.648 62.100 0.249 0.000 1.142 342 T CB -0.780 68.211 68.868 0.205 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.987 124.811 122.820 0.008 0.000 1.902 343 A HA -0.143 4.178 4.320 0.000 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.660 53.688 52.037 -0.016 0.000 0.623 343 A CB -0.551 18.427 19.000 -0.037 0.000 0.818 343 A HN 0.354 nan 8.150 nan 0.000 0.443 344 D N -0.482 119.848 120.400 -0.117 0.000 2.084 344 D HA -0.130 4.510 4.640 0.000 0.000 0.196 344 D C 1.927 178.098 176.300 -0.216 0.000 0.985 344 D CA 1.618 55.528 54.000 -0.149 0.000 0.826 344 D CB -0.314 40.386 40.800 -0.167 0.000 0.978 344 D HN 0.555 nan 8.370 nan 0.000 0.456 345 K N -0.219 119.944 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.194 4.320 0.000 0.000 0.206 345 K C 1.046 177.335 176.600 -0.518 0.000 1.050 345 K CA 0.954 56.899 56.287 -0.570 0.000 0.935 345 K CB -0.040 31.871 32.500 -0.982 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.069 120.153 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 0.000 0.000 0.294 346 Y C 0.870 176.700 175.900 -0.117 0.000 1.170 346 Y CA 0.058 58.002 58.100 -0.260 0.000 1.265 346 Y CB 0.659 38.677 38.460 -0.735 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.333 110.159 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.573 3.960 0.000 0.000 0.257 347 G HA3 -0.387 3.573 3.960 0.000 0.000 0.257 347 G C 0.228 175.167 174.900 0.065 0.000 1.042 347 G CA 0.207 45.349 45.100 0.070 0.000 0.791 347 G HN 0.550 nan 8.290 nan 0.000 0.502 348 N N -1.063 117.661 118.700 0.041 0.000 2.688 348 N HA -0.130 4.610 4.740 0.000 0.000 0.258 348 N C -1.016 174.528 175.510 0.057 0.000 1.016 348 N CA 1.325 54.397 53.050 0.036 0.000 0.747 348 N CB -0.217 38.284 38.487 0.024 0.000 0.895 348 N HN 0.633 nan 8.380 nan 0.000 0.543 349 P HA 0.137 nan 4.420 nan 0.000 0.279 349 P C -0.298 177.041 177.300 0.064 0.000 1.282 349 P CA -0.248 62.918 63.100 0.110 0.000 0.788 349 P CB 0.390 32.200 31.700 0.184 0.000 1.139 350 T N 0.955 115.548 114.554 0.065 0.000 2.888 350 T HA 0.255 4.605 4.350 0.000 0.000 0.301 350 T C 0.255 174.914 174.700 -0.068 0.000 1.001 350 T CA 0.307 62.380 62.100 -0.045 0.000 1.147 350 T CB -0.455 68.383 68.868 -0.049 0.000 0.931 350 T HN 0.162 nan 8.240 nan 0.000 0.541 351 L N 3.478 124.583 121.223 -0.195 0.000 2.362 351 L HA 0.583 4.923 4.340 0.000 0.000 0.271 351 L C -1.188 175.506 176.870 -0.293 0.000 1.002 351 L CA -1.102 53.669 54.840 -0.114 0.000 0.818 351 L CB 1.569 43.622 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.415 122.747 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.958 4.550 0.000 0.000 0.336 352 Y C 0.031 175.900 175.900 -0.052 0.000 0.979 352 Y CA -0.671 57.384 58.100 -0.074 0.000 1.080 352 Y CB 1.921 40.246 38.460 -0.225 0.000 1.190 352 Y HN 0.363 nan 8.280 nan 0.000 0.446 353 I N 3.930 124.569 120.570 0.114 0.000 2.357 353 I HA 0.008 4.178 4.170 0.000 0.000 0.300 353 I C 0.991 177.044 176.117 -0.106 0.000 1.159 353 I CA 0.203 61.532 61.300 0.047 0.000 1.339 353 I CB 0.374 38.456 38.000 0.136 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.333 115.832 114.554 -0.091 0.000 3.118 354 T HA 0.116 4.466 4.350 0.000 0.000 0.260 354 T C 0.555 175.191 174.700 -0.108 0.000 1.139 354 T CA 0.452 62.445 62.100 -0.179 0.000 1.085 354 T CB 0.016 68.797 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.379 120.514 120.200 -0.108 0.000 2.397 355 E HA 0.499 4.849 4.350 0.000 0.000 0.293 355 E C -1.732 174.704 176.600 -0.273 0.000 0.930 355 E CA -0.748 55.606 56.400 -0.077 0.000 0.793 355 E CB 1.595 31.257 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.550 120.132 118.700 -0.197 0.000 2.999 356 N HA 0.512 5.252 4.740 0.000 0.000 0.244 356 N C -1.474 174.158 175.510 0.203 0.000 1.106 356 N CA -0.122 52.825 53.050 -0.171 0.000 1.018 356 N CB 1.692 40.214 38.487 0.057 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.740 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.774 3.960 0.000 0.000 0.293 357 G HA3 0.814 4.774 3.960 0.000 0.000 0.293 357 G C -1.832 173.168 174.900 0.166 0.000 1.402 357 G CA -0.136 45.247 45.100 0.470 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.357 121.319 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.965 4.320 0.000 0.000 0.310 358 A C -0.411 176.589 177.584 -0.974 0.000 1.075 358 A CA -0.320 51.221 52.037 -0.826 0.000 0.746 358 A CB 1.486 19.794 19.000 -1.153 0.000 1.277 358 A HN 1.911 nan 8.150 nan 0.000 0.425 359 C N 2.543 120.958 119.300 -1.473 0.000 2.225 359 C HA 0.750 5.210 4.460 0.000 0.000 0.328 359 C C -1.501 172.853 174.990 -1.061 0.000 1.187 359 C CA -0.403 57.691 59.018 -1.541 0.000 1.665 359 C CB -2.057 24.652 27.740 -1.718 0.000 2.253 359 C HN 0.546 nan 8.230 nan 0.000 0.497 360 Y N 5.376 125.437 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.926 4.550 0.000 0.000 0.328 360 Y C 0.801 176.617 175.900 -0.140 0.000 0.992 360 Y CA -0.811 57.157 58.100 -0.220 0.000 1.151 360 Y CB 0.935 39.302 38.460 -0.156 0.000 1.150 360 Y HN 0.598 nan 8.280 nan 0.000 0.450 361 N N 2.026 120.759 118.700 0.055 0.000 2.471 361 N HA -0.012 4.728 4.740 0.000 0.000 0.205 361 N C -0.899 174.657 175.510 0.076 0.000 1.251 361 N CA 0.162 53.241 53.050 0.048 0.000 0.843 361 N CB -0.261 38.243 38.487 0.028 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.117 120.564 120.400 0.079 0.000 2.493 362 D HA 0.208 4.848 4.640 0.000 0.000 0.240 362 D C 1.128 177.468 176.300 0.068 0.000 1.142 362 D CA 0.555 54.585 54.000 0.050 0.000 0.872 362 D CB 0.786 41.600 40.800 0.023 0.000 1.173 362 D HN 0.182 nan 8.370 nan 0.000 0.467 363 G N 0.889 109.696 108.800 0.012 0.000 2.938 363 G HA2 0.515 4.475 3.960 0.000 0.000 0.258 363 G HA3 0.515 4.475 3.960 0.000 0.000 0.258 363 G C -0.818 173.947 174.900 -0.225 0.000 1.356 363 G CA -0.764 44.293 45.100 -0.072 0.000 1.052 363 G HN 0.323 nan 8.290 nan 0.000 0.550 364 L N 0.907 121.914 121.223 -0.360 0.000 2.410 364 L HA 0.313 4.654 4.340 0.000 0.000 0.273 364 L C 0.943 177.717 176.870 -0.160 0.000 1.152 364 L CA 0.367 55.028 54.840 -0.299 0.000 0.855 364 L CB 1.177 43.047 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.742 118.361 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.832 4.470 0.000 0.000 0.270 365 S C 1.400 175.978 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.413 58.200 -0.041 0.000 0.988 365 S CB 0.729 63.963 63.200 0.056 0.000 1.006 365 S HN 0.511 nan 8.310 nan 0.000 0.558 366 L N 1.022 122.242 121.223 -0.005 0.000 2.450 366 L HA -0.110 4.230 4.340 0.000 0.000 0.224 366 L C 2.152 179.023 176.870 0.001 0.000 1.149 366 L CA 0.814 55.650 54.840 -0.008 0.000 0.816 366 L CB -0.454 41.605 42.059 0.001 0.000 0.932 366 L HN 0.751 nan 8.230 nan 0.000 0.449 367 D N 0.629 121.045 120.400 0.027 0.000 2.178 367 D HA -0.170 4.470 4.640 0.000 0.000 0.201 367 D C 1.683 177.983 176.300 0.000 0.000 0.980 367 D CA 1.514 55.547 54.000 0.056 0.000 0.842 367 D CB 0.324 41.244 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.389 109.158 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 368 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 368 G C 0.428 175.254 174.900 -0.124 0.000 0.990 368 G CA 0.159 45.213 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.826 119.563 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.093 4.340 0.000 0.000 0.264 369 R C -0.771 175.243 176.300 -0.477 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.143 31.297 30.300 -0.245 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.356 122.700 120.570 -0.377 0.000 2.330 370 I HA 0.163 4.333 4.170 0.000 0.000 0.286 370 I C -0.171 175.790 176.117 -0.259 0.000 1.025 370 I CA -0.263 60.856 61.300 -0.302 0.000 1.197 370 I CB 0.828 38.737 38.000 -0.152 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.284 124.351 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 0.000 0.000 0.238 371 H C -0.255 175.055 175.328 -0.030 0.000 1.847 371 H CA -0.394 55.653 56.048 -0.002 0.000 1.368 371 H CB -0.471 29.285 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.083 121.510 120.400 0.046 0.000 2.845 372 D HA -0.039 4.601 4.640 0.000 0.000 0.235 372 D C 1.093 177.346 176.300 -0.078 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.537 41.339 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.853 120.604 119.800 -0.082 0.000 2.181 373 Q HA -0.144 4.196 4.340 0.000 0.000 0.205 373 Q C 1.676 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.097 56.826 55.803 -0.124 0.000 0.862 373 Q CB -0.022 28.661 28.738 -0.091 0.000 0.905 373 Q HN 0.501 nan 8.270 nan 0.000 0.429 374 R N -0.359 119.950 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 0.000 0.000 0.235 374 R C 2.346 178.445 176.300 -0.335 0.000 1.127 374 R CA 1.318 57.108 56.100 -0.518 0.000 0.968 374 R CB -0.187 29.427 30.300 -1.144 0.000 0.861 374 R HN 0.119 nan 8.270 nan 0.000 0.440 375 R N 0.699 121.085 120.500 -0.190 0.000 2.073 375 R HA -0.023 4.317 4.340 0.000 0.000 0.229 375 R C 2.080 178.387 176.300 0.012 0.000 1.120 375 R CA 1.149 57.335 56.100 0.143 0.000 0.967 375 R CB -0.091 30.303 30.300 0.157 0.000 0.862 375 R HN 0.177 nan 8.270 nan 0.000 0.436 376 I N 1.133 121.577 120.570 -0.210 0.000 2.179 376 I HA -0.298 3.873 4.170 0.000 0.000 0.242 376 I C 1.579 177.367 176.117 -0.549 0.000 1.088 376 I CA 1.350 62.268 61.300 -0.636 0.000 1.357 376 I CB -0.366 37.203 38.000 -0.719 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.108 120.361 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.399 4.640 0.000 0.000 0.197 377 D C 1.913 178.248 176.300 0.058 0.000 0.987 377 D CA 1.437 55.379 54.000 -0.096 0.000 0.829 377 D CB -0.466 40.313 40.800 -0.035 0.000 0.961 377 D HN 0.375 nan 8.370 nan 0.000 0.460 378 Y N 1.598 121.936 120.300 0.064 0.000 2.114 378 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 378 Y C 2.298 178.364 175.900 0.277 0.000 1.143 378 Y CA 1.420 59.661 58.100 0.235 0.000 1.135 378 Y CB -0.489 38.144 38.460 0.289 0.000 0.980 378 Y HN -0.113 nan 8.280 nan 0.000 0.499 379 L N -0.084 121.351 121.223 0.354 0.000 2.012 379 L HA -0.276 4.064 4.340 0.000 0.000 0.210 379 L C 2.835 179.871 176.870 0.275 0.000 1.073 379 L CA 1.300 56.336 54.840 0.325 0.000 0.748 379 L CB -1.193 41.056 42.059 0.317 0.000 0.891 379 L HN 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.112 122.784 122.820 0.127 0.000 1.883 380 A HA -0.266 4.054 4.320 0.000 0.000 0.217 380 A C 2.327 179.981 177.584 0.117 0.000 1.186 380 A CA 2.067 54.248 52.037 0.240 0.000 0.624 380 A CB -0.551 18.519 19.000 0.117 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.724 117.903 119.600 0.045 0.000 2.108 381 M HA -0.192 4.289 4.480 0.000 0.000 0.261 381 M C 2.125 178.340 176.300 -0.143 0.000 1.066 381 M CA 1.892 57.150 55.300 -0.071 0.000 1.107 381 M CB -0.546 31.992 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.210 118.809 119.070 -0.084 0.000 2.428 382 H HA 0.047 4.603 4.556 0.000 0.000 0.296 382 H C 1.914 177.279 175.328 0.061 0.000 1.062 382 H CA 1.093 57.132 56.048 -0.015 0.000 1.350 382 H CB -0.102 29.667 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.189 121.143 121.223 0.181 0.000 2.217 383 L HA -0.091 4.249 4.340 0.000 0.000 0.211 383 L C 1.839 178.825 176.870 0.193 0.000 1.107 383 L CA 0.732 55.702 54.840 0.217 0.000 0.783 383 L CB -0.188 42.026 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.727 119.826 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.928 4.170 0.000 0.000 0.248 384 I C 2.501 178.526 176.117 -0.153 0.000 1.117 384 I CA 0.872 62.011 61.300 -0.269 0.000 1.404 384 I CB -0.152 37.569 38.000 -0.466 0.000 1.071 384 I HN 0.342 nan 8.210 nan 0.000 0.419 385 Q N 0.482 120.222 119.800 -0.100 0.000 2.172 385 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 385 Q C 2.412 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.488 57.246 55.803 -0.074 0.000 0.855 385 Q CB -0.344 28.331 28.738 -0.104 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.511 123.386 122.820 0.093 0.000 1.898 386 A HA -0.149 4.171 4.320 0.000 0.000 0.216 386 A C 2.377 179.966 177.584 0.009 0.000 1.181 386 A CA 1.855 53.997 52.037 0.175 0.000 0.620 386 A CB -0.660 18.559 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.769 114.798 115.700 -0.221 0.000 2.383 387 S HA -0.192 4.278 4.470 0.000 0.000 0.227 387 S C 2.211 176.664 174.600 -0.244 0.000 1.026 387 S CA 1.470 59.330 58.200 -0.567 0.000 0.981 387 S CB -0.402 62.388 63.200 -0.684 0.000 0.818 387 S HN 0.609 nan 8.310 nan 0.000 0.472 388 R N 0.507 120.928 120.500 -0.131 0.000 2.083 388 R HA -0.071 4.269 4.340 0.000 0.000 0.237 388 R C 2.374 178.685 176.300 0.019 0.000 1.137 388 R CA 1.491 57.531 56.100 -0.100 0.000 0.951 388 R CB -0.726 29.456 30.300 -0.196 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.096 123.993 122.820 0.129 0.000 1.902 389 A HA -0.147 4.173 4.320 0.000 0.000 0.217 389 A C 2.173 179.806 177.584 0.081 0.000 1.181 389 A CA 1.511 53.664 52.037 0.192 0.000 0.623 389 A CB -0.506 18.580 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.443 390 I N -0.429 120.151 120.570 0.016 0.000 2.226 390 I HA -0.197 3.973 4.170 0.000 0.000 0.245 390 I C 2.299 178.405 176.117 -0.019 0.000 1.100 390 I CA 1.177 62.473 61.300 -0.007 0.000 1.374 390 I CB -0.366 37.588 38.000 -0.077 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.306 120.478 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.118 4.350 0.000 0.000 0.194 391 E C 1.017 177.617 176.600 0.000 0.000 0.989 391 E CA 1.020 57.396 56.400 -0.039 0.000 0.824 391 E CB -0.305 29.355 29.700 -0.066 0.000 0.756 391 E HN 0.393 nan 8.360 nan 0.000 0.477 392 D N -0.608 119.817 120.400 0.042 0.000 2.325 392 D HA 0.078 4.719 4.640 0.000 0.000 0.234 392 D C 0.925 177.258 176.300 0.056 0.000 1.122 392 D CA 0.541 54.589 54.000 0.079 0.000 0.850 392 D CB -0.133 40.793 40.800 0.209 0.000 0.921 392 D HN 0.219 nan 8.370 nan 0.000 0.513 393 G N 0.403 109.224 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 393 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.264 45.380 45.100 0.026 0.000 0.642 393 G HN 0.425 nan 8.290 nan 0.000 0.536 394 I N 0.906 121.493 120.570 0.028 0.000 2.529 394 I HA 0.121 4.291 4.170 0.000 0.000 0.284 394 I C 0.413 176.549 176.117 0.032 0.000 1.082 394 I CA -0.565 60.746 61.300 0.018 0.000 1.406 394 I CB 0.605 38.608 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.950 124.664 118.700 0.022 0.000 3.193 395 N HA 0.095 4.836 4.740 0.000 0.000 0.312 395 N C -0.591 174.920 175.510 0.002 0.000 1.261 395 N CA -0.150 52.911 53.050 0.017 0.000 1.208 395 N CB -0.092 38.399 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.600 122.861 121.223 0.063 0.000 2.283 396 L HA 0.189 4.529 4.340 0.000 0.000 0.287 396 L C 0.987 177.951 176.870 0.157 0.000 1.073 396 L CA 0.189 55.093 54.840 0.106 0.000 0.822 396 L CB 0.697 42.891 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.759 124.100 120.400 -0.098 0.000 2.353 397 K HA 0.489 4.809 4.320 0.000 0.000 0.195 397 K C 0.406 176.762 176.600 -0.405 0.000 1.031 397 K CA 0.404 56.604 56.287 -0.145 0.000 1.079 397 K CB 0.800 33.146 32.500 -0.257 0.000 0.857 397 K HN 0.735 nan 8.250 nan 0.000 0.535 398 G N 0.095 108.596 108.800 -0.499 0.000 2.547 398 G HA2 0.382 4.343 3.960 0.000 0.000 0.291 398 G HA3 0.382 4.343 3.960 0.000 0.000 0.291 398 G C -2.321 172.355 174.900 -0.373 0.000 1.471 398 G CA -0.641 43.929 45.100 -0.884 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.368 120.375 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.830 175.124 175.900 0.091 0.000 0.996 399 Y CA -1.157 56.934 58.100 -0.015 0.000 1.046 399 Y CB 2.115 40.698 38.460 0.205 0.000 1.226 399 Y HN 0.487 nan 8.280 nan 0.000 0.445 400 M N 6.265 125.623 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.720 4.480 0.000 0.000 0.286 400 M C -1.000 175.072 176.300 -0.380 0.000 0.907 400 M CA -0.817 54.353 55.300 -0.217 0.000 0.935 400 M CB 1.493 33.977 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.226 123.270 120.200 -0.259 0.000 2.384 401 E HA -0.003 4.347 4.350 0.000 0.000 0.266 401 E C -0.859 175.791 176.600 0.084 0.000 1.012 401 E CA -0.290 56.026 56.400 -0.139 0.000 0.901 401 E CB 0.887 30.550 29.700 -0.062 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.751 126.064 121.300 0.022 0.000 2.303 402 W HA 0.213 4.873 4.660 0.000 0.000 0.318 402 W C -0.533 176.088 176.519 0.170 0.000 1.362 402 W CA 0.338 57.755 57.345 0.120 0.000 1.234 402 W CB 0.357 29.968 29.460 0.252 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.265 119.284 115.700 -1.135 0.000 3.131 403 S HA -0.283 4.188 4.470 0.000 0.000 0.767 403 S C 0.281 174.682 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.769 58.200 -1.028 0.000 1.466 403 S CB -0.788 61.809 63.200 -1.004 0.000 1.035 403 S HN 0.754 nan 8.310 nan 0.000 0.730 404 L N 6.285 127.390 121.223 -0.196 0.000 2.093 404 L HA 0.321 4.661 4.340 0.000 0.000 0.208 404 L C 0.904 177.768 176.870 -0.010 0.000 1.085 404 L CA 2.351 57.191 54.840 -0.001 0.000 0.755 404 L CB -0.205 41.891 42.059 0.063 0.000 0.904 404 L HN 0.820 nan 8.230 nan 0.000 0.435 405 M N -2.355 117.195 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.936 4.480 0.000 0.000 0.290 405 M C -1.264 174.986 176.300 -0.083 0.000 1.244 405 M CA -0.958 54.297 55.300 -0.076 0.000 0.857 405 M CB 1.307 33.860 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.910 123.270 120.400 -0.067 0.000 2.472 406 D HA 0.275 4.915 4.640 0.000 0.000 0.237 406 D C -0.668 175.726 176.300 0.157 0.000 1.141 406 D CA 0.753 54.770 54.000 0.027 0.000 0.875 406 D CB 0.398 41.166 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.290 118.542 118.700 0.221 0.000 3.316 407 N HA 0.281 5.021 4.740 0.000 0.000 0.300 407 N C -1.214 174.366 175.510 0.117 0.000 1.567 407 N CA -0.926 52.260 53.050 0.227 0.000 0.821 407 N CB 0.092 38.585 38.487 0.010 0.000 1.748 407 N HN 0.218 nan 8.380 nan 0.000 0.603 408 F N 0.914 120.705 119.950 -0.266 0.000 2.490 408 F HA 0.243 4.771 4.527 0.000 0.000 0.357 408 F C 0.702 176.061 175.800 -0.735 0.000 1.166 408 F CA -0.382 57.127 58.000 -0.818 0.000 1.116 408 F CB 0.259 38.730 39.000 -0.882 0.000 1.171 408 F HN 0.579 nan 8.300 nan 0.000 0.576 409 E N 7.146 126.804 120.200 -0.903 0.000 2.515 409 E HA 0.140 4.491 4.350 0.000 0.000 0.315 409 E C -0.130 176.056 176.600 -0.689 0.000 1.523 409 E CA 0.087 56.109 56.400 -0.630 0.000 1.704 409 E CB -0.593 29.006 29.700 -0.169 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.585 121.284 121.300 -1.002 0.000 2.259 410 W HA -0.478 4.183 4.660 0.000 0.000 0.293 410 W C 1.895 178.135 176.519 -0.466 0.000 1.351 410 W CA 1.110 57.940 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.412 29.460 -0.569 0.000 0.892 410 W HN 0.306 nan 8.180 nan 0.000 0.520 411 A N -0.102 122.955 122.820 0.395 0.000 2.070 411 A HA -0.158 4.162 4.320 0.000 0.000 0.220 411 A C 1.633 179.310 177.584 0.155 0.000 1.159 411 A CA 1.993 54.284 52.037 0.424 0.000 0.656 411 A CB -0.591 18.746 19.000 0.563 0.000 0.800 411 A HN 0.495 nan 8.150 nan 0.000 0.453 412 E N -0.637 119.585 120.200 0.037 0.000 2.427 412 E HA 0.205 4.556 4.350 0.000 0.000 0.196 412 E C 1.443 177.946 176.600 -0.162 0.000 1.028 412 E CA 0.656 57.041 56.400 -0.024 0.000 0.864 412 E CB -0.470 29.233 29.700 0.005 0.000 0.813 412 E HN 0.680 nan 8.360 nan 0.000 0.514 413 G N 1.012 109.564 108.800 -0.414 0.000 2.539 413 G HA2 -0.346 3.615 3.960 0.000 0.000 0.256 413 G HA3 -0.346 3.615 3.960 0.000 0.000 0.256 413 G C 0.310 174.818 174.900 -0.654 0.000 1.233 413 G CA 0.256 45.039 45.100 -0.529 0.000 0.936 413 G HN 0.272 nan 8.290 nan 0.000 0.571 414 Y N 2.006 122.167 120.300 -0.231 0.000 2.482 414 Y HA 0.328 4.878 4.550 0.000 0.000 0.270 414 Y C 2.804 178.639 175.900 -0.109 0.000 1.152 414 Y CA 1.170 59.063 58.100 -0.345 0.000 1.292 414 Y CB -0.119 37.878 38.460 -0.773 0.000 1.070 414 Y HN 0.684 nan 8.280 nan 0.000 0.528 415 G N 0.176 109.003 108.800 0.045 0.000 2.450 415 G HA2 -0.154 3.807 3.960 0.000 0.000 0.220 415 G HA3 -0.154 3.807 3.960 0.000 0.000 0.220 415 G C 0.880 175.809 174.900 0.048 0.000 1.130 415 G CA 0.496 45.635 45.100 0.066 0.000 0.760 415 G HN 0.033 nan 8.290 nan 0.000 0.557 416 M N 1.116 120.727 119.600 0.019 0.000 2.108 416 M HA 0.389 4.869 4.480 0.000 0.000 0.354 416 M C -0.294 176.050 176.300 0.074 0.000 1.229 416 M CA -0.157 55.140 55.300 -0.005 0.000 1.081 416 M CB 1.440 34.037 32.600 -0.005 0.000 1.606 416 M HN 0.001 nan 8.290 nan 0.000 0.467 417 R N 2.339 122.834 120.500 -0.008 0.000 2.255 417 R HA 0.396 4.736 4.340 0.000 0.000 0.326 417 R C -0.254 176.010 176.300 -0.061 0.000 0.986 417 R CA -0.173 55.953 56.100 0.044 0.000 0.847 417 R CB 1.030 31.349 30.300 0.032 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.177 120.112 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.779 4.527 0.000 0.000 0.308 418 F C 1.532 177.295 175.800 -0.062 0.000 1.095 418 F CA -0.280 57.710 58.000 -0.016 0.000 1.244 418 F CB 0.928 39.992 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.048 108.895 108.800 0.079 0.000 2.537 419 G HA2 0.361 4.322 3.960 0.000 0.000 0.273 419 G HA3 0.361 4.322 3.960 0.000 0.000 0.273 419 G C 0.730 175.662 174.900 0.054 0.000 1.189 419 G CA -0.429 44.676 45.100 0.010 0.000 0.881 419 G HN 0.171 nan 8.290 nan 0.000 0.535 420 L N -0.207 121.065 121.223 0.082 0.000 2.375 420 L HA 0.142 4.482 4.340 0.000 0.000 0.215 420 L C 0.266 177.210 176.870 0.123 0.000 1.108 420 L CA 0.303 55.241 54.840 0.165 0.000 0.830 420 L CB 0.071 42.297 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.231 119.703 119.914 0.033 0.000 2.409 421 V HA 0.210 4.330 4.120 0.000 0.000 0.291 421 V C -0.120 175.932 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.401 33.134 31.823 -0.149 0.000 0.990 421 V HN 0.125 nan 8.190 nan 0.000 0.430 422 H N 4.566 123.545 119.070 -0.152 0.000 2.722 422 H HA 0.429 4.985 4.556 0.000 0.000 0.328 422 H C -1.224 173.974 175.328 -0.217 0.000 1.067 422 H CA 0.053 56.005 56.048 -0.159 0.000 1.447 422 H CB 1.546 31.221 29.762 -0.144 0.000 1.469 422 H HN 0.405 nan 8.280 nan 0.000 0.544 423 V N 6.604 126.055 119.914 -0.772 0.000 2.444 423 V HA 0.032 4.152 4.120 0.000 0.000 0.294 423 V C 0.248 175.739 176.094 -1.004 0.000 1.022 423 V CA -0.919 60.970 62.300 -0.684 0.000 0.850 423 V CB 1.568 33.026 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.813 123.913 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.775 4.640 0.000 0.000 0.237 424 D C 0.378 176.457 176.300 -0.369 0.000 1.190 424 D CA -0.185 53.619 54.000 -0.327 0.000 0.867 424 D CB 0.980 41.751 40.800 -0.048 0.000 1.050 424 D HN 0.535 nan 8.370 nan 0.000 0.491 425 Y N 1.950 122.145 120.300 -0.176 0.000 2.483 425 Y HA -0.129 4.422 4.550 0.000 0.000 0.291 425 Y C 1.929 177.722 175.900 -0.179 0.000 1.143 425 Y CA 0.539 58.487 58.100 -0.253 0.000 1.289 425 Y CB 0.050 38.257 38.460 -0.421 0.000 0.983 425 Y HN 0.404 nan 8.280 nan 0.000 0.556 426 D N -1.219 119.182 120.400 0.001 0.000 2.183 426 D HA -0.072 4.568 4.640 0.000 0.000 0.205 426 D C 2.034 178.323 176.300 -0.019 0.000 0.962 426 D CA 1.896 55.894 54.000 -0.003 0.000 0.849 426 D CB -0.272 40.532 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.044 112.489 114.554 -0.035 0.000 3.023 427 T HA 0.197 4.547 4.350 0.000 0.000 0.253 427 T C 1.386 176.057 174.700 -0.049 0.000 1.038 427 T CA -0.197 61.882 62.100 -0.035 0.000 0.962 427 T CB 0.215 69.064 68.868 -0.032 0.000 1.018 427 T HN 0.114 nan 8.240 nan 0.000 0.521 428 L N 0.304 121.481 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.193 4.340 0.000 0.000 0.424 428 L C -0.081 176.733 176.870 -0.093 0.000 1.152 428 L CA -0.213 54.573 54.840 -0.090 0.000 0.974 428 L CB -2.118 39.913 42.059 -0.047 0.000 2.012 428 L HN 0.265 nan 8.230 nan 0.000 0.922 429 V N 0.856 120.717 119.914 -0.088 0.000 2.555 429 V HA 0.192 4.312 4.120 0.000 0.000 0.286 429 V C 1.034 177.077 176.094 -0.086 0.000 1.044 429 V CA 0.039 62.296 62.300 -0.072 0.000 1.026 429 V CB 1.358 33.151 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.005 123.451 120.500 -0.089 0.000 2.294 430 R HA 0.622 4.963 4.340 0.000 0.000 0.319 430 R C -0.709 175.528 176.300 -0.105 0.000 0.984 430 R CA -0.426 55.610 56.100 -0.107 0.000 0.861 430 R CB 1.503 31.727 30.300 -0.127 0.000 1.104 430 R HN 0.697 nan 8.270 nan 0.000 0.451 431 T N 4.390 118.892 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 0.000 0.000 0.291 431 T C -2.586 172.001 174.700 -0.188 0.000 0.998 431 T CA -1.775 60.254 62.100 -0.119 0.000 0.967 431 T CB 1.973 70.784 68.868 -0.094 0.000 0.954 431 T HN 0.238 nan 8.240 nan 0.000 0.441 432 P HA 0.187 nan 4.420 nan 0.000 0.267 432 P C -0.018 177.087 177.300 -0.325 0.000 1.205 432 P CA -0.223 62.518 63.100 -0.598 0.000 0.765 432 P CB 0.561 31.588 31.700 -1.123 0.000 0.828 433 K N 2.152 122.446 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.437 4.320 0.000 0.000 0.240 433 K C 0.819 177.445 176.600 0.043 0.000 1.031 433 K CA -0.453 55.813 56.287 -0.035 0.000 0.909 433 K CB 0.240 32.759 32.500 0.032 0.000 1.097 433 K HN 0.306 nan 8.250 nan 0.000 0.492 434 D N 0.284 120.771 120.400 0.145 0.000 2.178 434 D HA -0.137 4.503 4.640 0.000 0.000 0.201 434 D C 1.859 178.344 176.300 0.309 0.000 0.980 434 D CA 1.446 55.622 54.000 0.294 0.000 0.842 434 D CB -0.210 40.739 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.230 115.606 115.700 0.226 0.000 2.399 435 S HA -0.188 4.283 4.470 0.000 0.000 0.231 435 S C 1.998 176.823 174.600 0.375 0.000 1.022 435 S CA 0.360 58.732 58.200 0.287 0.000 0.983 435 S CB -0.803 62.508 63.200 0.186 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.085 122.074 119.950 0.064 0.000 2.051 436 F HA -0.105 4.423 4.527 0.000 0.000 0.296 436 F C 2.119 177.920 175.800 0.001 0.000 1.122 436 F CA 1.436 59.413 58.000 -0.039 0.000 1.201 436 F CB -0.565 38.236 39.000 -0.331 0.000 0.978 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.400 119.130 120.300 0.384 0.000 2.274 437 Y HA -0.217 4.334 4.550 0.000 0.000 0.290 437 Y C 2.130 178.094 175.900 0.107 0.000 1.145 437 Y CA 1.317 59.539 58.100 0.204 0.000 1.203 437 Y CB -1.485 37.110 38.460 0.225 0.000 0.984 437 Y HN 0.393 nan 8.280 nan 0.000 0.533 438 W N -0.552 120.852 121.300 0.172 0.000 2.378 438 W HA -0.281 4.379 4.660 0.000 0.000 0.313 438 W C 2.361 178.898 176.519 0.030 0.000 1.197 438 W CA 1.744 59.144 57.345 0.091 0.000 1.304 438 W CB -1.060 28.468 29.460 0.114 0.000 1.148 438 W HN 0.119 nan 8.180 nan 0.000 0.494 439 Y N 2.085 122.363 120.300 -0.037 0.000 2.207 439 Y HA -0.253 4.297 4.550 0.000 0.000 0.287 439 Y C 2.575 178.158 175.900 -0.528 0.000 1.156 439 Y CA 2.474 60.359 58.100 -0.359 0.000 1.182 439 Y CB -0.993 37.448 38.460 -0.031 0.000 0.979 439 Y HN 0.106 nan 8.280 nan 0.000 0.521 440 K N -0.573 119.556 120.400 -0.451 0.000 2.032 440 K HA -0.151 4.169 4.320 0.000 0.000 0.209 440 K C 2.326 178.611 176.600 -0.525 0.000 1.048 440 K CA 1.642 57.614 56.287 -0.524 0.000 0.927 440 K CB -0.758 31.532 32.500 -0.350 0.000 0.712 440 K HN 0.412 nan 8.250 nan 0.000 0.441 441 G N 0.407 108.929 108.800 -0.464 0.000 2.408 441 G HA2 -0.181 3.780 3.960 0.000 0.000 0.217 441 G HA3 -0.181 3.780 3.960 0.000 0.000 0.217 441 G C 1.480 175.961 174.900 -0.698 0.000 1.150 441 G CA 0.836 45.642 45.100 -0.491 0.000 0.776 441 G HN 0.213 nan 8.290 nan 0.000 0.542 442 V N 1.238 120.605 119.914 -0.913 0.000 2.343 442 V HA -0.147 3.973 4.120 0.000 0.000 0.247 442 V C 2.777 178.166 176.094 -1.174 0.000 1.051 442 V CA 1.480 63.160 62.300 -1.033 0.000 1.036 442 V CB -0.378 30.741 31.823 -1.174 0.000 0.654 442 V HN 0.396 nan 8.190 nan 0.000 0.451 443 I N -0.054 119.729 120.570 -1.312 0.000 2.226 443 I HA -0.232 3.938 4.170 0.000 0.000 0.245 443 I C 2.721 178.395 176.117 -0.738 0.000 1.100 443 I CA 1.790 62.274 61.300 -1.361 0.000 1.374 443 I CB -0.473 36.890 38.000 -1.063 0.000 1.057 443 I HN 0.335 nan 8.210 nan 0.000 0.413 444 S N 0.729 116.083 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.303 4.470 0.000 0.000 0.223 444 S C 2.220 176.619 174.600 -0.336 0.000 1.032 444 S CA 1.380 59.361 58.200 -0.366 0.000 1.005 444 S CB -0.106 62.905 63.200 -0.316 0.000 0.867 444 S HN 0.304 nan 8.310 nan 0.000 0.449 445 R N -0.286 119.905 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.424 4.340 0.000 0.000 0.232 445 R C 1.907 177.970 176.300 -0.395 0.000 1.131 445 R CA 0.942 56.651 56.100 -0.652 0.000 0.955 445 R CB -0.450 29.027 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.763 107.843 108.800 -0.324 0.000 2.175 446 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 446 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 446 G C -0.177 174.965 174.900 0.404 0.000 0.982 446 G CA 0.319 45.508 45.100 0.148 0.000 0.641 446 G HN 0.378 nan 8.290 nan 0.000 0.527 447 W N -2.065 119.319 121.300 0.140 0.000 3.039 447 W HA 0.819 5.480 4.660 0.000 0.000 0.354 447 W C -1.734 174.868 176.519 0.138 0.000 1.206 447 W CA -1.753 55.724 57.345 0.220 0.000 1.134 447 W CB 1.005 30.536 29.460 0.118 0.000 1.493 447 W HN 0.445 nan 8.180 nan 0.000 0.591 448 L N 2.384 123.947 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 0.000 0.000 0.270 448 L C -1.125 176.060 176.870 0.525 0.000 0.972 448 L CA -0.258 54.824 54.840 0.404 0.000 0.836 448 L CB 1.485 43.789 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.091 125.758 120.400 0.445 0.000 2.500 449 D HA 0.382 5.022 4.640 0.000 0.000 0.219 449 D C -0.978 175.501 176.300 0.299 0.000 1.137 449 D CA 0.073 54.296 54.000 0.371 0.000 0.946 449 D CB 0.303 41.350 40.800 0.411 0.000 1.022 449 D HN 0.352 nan 8.370 nan 0.000 0.518 450 L N 0.000 121.423 121.223 0.333 0.000 2.949 450 L HA 0.000 4.340 4.340 0.000 0.000 0.249 450 L CA 0.000 55.023 54.840 0.305 0.000 0.813 450 L CB 0.000 42.261 42.059 0.336 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502