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_B 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 -0.185 0.000 0.593 3 I N 6.020 126.403 120.570 -0.311 0.000 2.337 3 I HA 0.304 4.475 4.170 0.001 0.000 0.291 3 I C -0.032 175.878 176.117 -0.344 0.000 1.046 3 I CA -0.352 60.807 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 0.001 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 0.006 0.000 1.254 4 H CB 1.188 30.970 29.762 0.033 0.000 1.397 4 H HN 0.462 nan 8.280 nan 0.000 0.473 5 M N 2.779 122.368 119.600 -0.019 0.000 2.255 5 M HA 0.316 4.797 4.480 0.001 0.000 0.336 5 M C -1.314 174.849 176.300 -0.229 0.000 1.135 5 M CA -0.085 55.228 55.300 0.021 0.000 1.145 5 M CB 0.313 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 3.043 123.040 119.950 0.078 0.000 2.565 6 F HA 0.576 5.104 4.527 0.001 0.000 0.313 6 F C -2.037 173.771 175.800 0.014 0.000 1.091 6 F CA -1.857 56.084 58.000 -0.098 0.000 0.915 6 F CB 1.352 40.253 39.000 -0.165 0.000 1.208 6 F HN 0.474 nan 8.300 nan 0.000 0.453 7 P HA -0.011 nan 4.420 nan 0.000 0.266 7 P C 0.587 178.053 177.300 0.275 0.000 1.193 7 P CA 0.385 63.609 63.100 0.207 0.000 0.770 7 P CB 0.862 32.700 31.700 0.229 0.000 0.836 8 S N 1.673 117.501 115.700 0.214 0.000 2.383 8 S HA -0.164 4.307 4.470 0.001 0.000 0.229 8 S C 1.158 175.888 174.600 0.215 0.000 1.030 8 S CA 1.707 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 4.641 4.640 0.001 0.000 0.230 9 D C 0.063 176.467 176.300 0.174 0.000 1.143 9 D CA -0.446 53.651 54.000 0.162 0.000 0.834 9 D CB -0.625 40.247 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 4.674 4.527 0.001 0.000 0.371 10 F C 0.706 176.395 175.800 -0.185 0.000 1.087 10 F CA -0.377 57.557 58.000 -0.109 0.000 1.250 10 F CB 0.730 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 7.001 127.017 120.400 -0.640 0.000 2.219 11 K HA 0.065 4.385 4.320 0.001 0.000 0.280 11 K C -1.217 175.125 176.600 -0.430 0.000 1.104 11 K CA -0.150 55.914 56.287 -0.372 0.000 0.925 11 K CB 0.299 32.670 32.500 -0.215 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.570 122.844 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.004 4.660 0.002 0.000 0.313 12 W C 0.886 177.432 176.519 0.044 0.000 1.267 12 W CA -0.111 57.261 57.345 0.044 0.000 1.201 12 W CB 1.385 30.823 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.560 109.600 108.800 0.400 0.000 2.682 13 G HA2 0.619 4.580 3.960 0.001 0.000 0.303 13 G HA3 0.619 4.580 3.960 0.001 0.000 0.303 13 G C -2.075 173.038 174.900 0.355 0.000 1.341 13 G CA -0.720 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 -1.154 118.927 119.914 0.277 0.000 3.147 14 V HA 0.899 5.020 4.120 0.001 0.000 0.306 14 V C -0.866 175.356 176.094 0.213 0.000 1.209 14 V CA 0.085 62.535 62.300 0.250 0.000 1.023 14 V CB 1.897 33.889 31.823 0.283 0.000 1.059 14 V HN 1.984 nan 8.190 nan 0.000 0.435 15 A N 2.629 125.523 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 0.001 0.000 0.299 15 A C -0.308 177.222 177.584 -0.090 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 1.585 nan 8.150 nan 0.000 0.414 16 T N -2.392 112.151 114.554 -0.018 0.000 2.696 16 T HA 0.886 5.237 4.350 0.001 0.000 0.291 16 T C -0.529 174.238 174.700 0.113 0.000 1.095 16 T CA -0.180 61.857 62.100 -0.104 0.000 1.026 16 T CB 1.442 70.330 68.868 0.033 0.000 1.390 16 T HN 2.268 nan 8.240 nan 0.000 0.513 17 A N -0.362 122.479 122.820 0.035 0.000 2.455 17 A HA 0.882 5.202 4.320 0.001 0.000 0.300 17 A C 1.132 178.697 177.584 -0.032 0.000 1.040 17 A CA -0.337 51.611 52.037 -0.148 0.000 0.697 17 A CB 1.096 19.734 19.000 -0.603 0.000 1.265 17 A HN 1.629 nan 8.150 nan 0.000 0.407 18 A N 1.236 124.100 122.820 0.073 0.000 1.863 18 A HA -0.228 4.092 4.320 0.001 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.534 54.690 52.037 0.199 0.000 0.655 18 A CB -1.332 17.848 19.000 0.300 0.000 0.839 18 A HN 1.638 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 4.387 4.550 0.001 0.000 0.291 19 Y C 2.502 178.249 175.900 -0.255 0.000 1.143 19 Y CA 2.005 60.052 58.100 -0.087 0.000 1.257 19 Y CB -0.199 38.256 38.460 -0.008 0.000 0.984 19 Y HN 0.505 nan 8.280 nan 0.000 0.550 20 Q N -0.631 118.982 119.800 -0.312 0.000 2.245 20 Q HA -0.011 4.330 4.340 0.001 0.000 0.201 20 Q C 1.901 177.791 176.000 -0.184 0.000 0.955 20 Q CA 1.686 57.270 55.803 -0.364 0.000 0.870 20 Q CB 0.184 28.691 28.738 -0.384 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -4.288 116.213 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.318 4.170 0.001 0.000 0.315 21 I C 1.580 177.676 176.117 -0.035 0.000 1.262 21 I CA -0.062 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 2.490 122.676 120.200 -0.024 0.000 2.035 22 E HA 0.029 4.380 4.350 0.001 0.000 0.204 22 E C 1.438 177.963 176.600 -0.126 0.000 1.025 22 E CA 1.691 58.072 56.400 -0.032 0.000 0.835 22 E CB -0.459 29.247 29.700 0.009 0.000 0.764 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 G N -0.138 108.552 108.800 -0.182 0.000 2.632 23 G HA2 -0.148 3.813 3.960 0.001 0.000 0.224 23 G HA3 -0.148 3.813 3.960 0.001 0.000 0.224 23 G C 0.238 175.020 174.900 -0.197 0.000 1.341 23 G CA 0.039 45.036 45.100 -0.172 0.000 0.880 23 G HN 1.106 nan 8.290 nan 0.000 0.566 24 A N -2.297 120.443 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.318 4.320 0.001 0.000 0.300 24 A C 1.200 178.654 177.584 -0.217 0.000 1.499 24 A CA 2.312 54.226 52.037 -0.206 0.000 0.759 24 A CB -2.047 16.637 19.000 -0.528 0.000 1.048 24 A HN 2.596 nan 8.150 nan 0.000 0.450 25 Y N -1.142 119.059 120.300 -0.166 0.000 2.333 25 Y HA 0.054 4.604 4.550 0.001 0.000 0.290 25 Y C 1.140 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.382 59.440 58.100 -0.071 0.000 1.228 25 Y CB -0.243 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 1.115 119.263 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.901 4.740 0.001 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 0.037 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 -0.512 119.526 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 0.001 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 1.203 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 0.950 121.341 120.400 -0.015 0.000 2.701 28 D HA -0.203 4.437 4.640 0.001 0.000 0.235 28 D C 0.669 176.982 176.300 0.021 0.000 1.155 28 D CA 1.603 55.627 54.000 0.041 0.000 0.649 28 D CB -1.268 39.618 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 0.001 0.000 0.251 29 G HA3 -0.404 3.556 3.960 0.001 0.000 0.251 29 G C 0.344 175.243 174.900 -0.002 0.000 1.008 29 G CA 0.524 45.624 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.545 121.020 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.816 4.340 0.001 0.000 0.291 30 R C 1.057 177.348 176.300 -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 3.686 112.499 108.800 0.021 0.000 2.476 31 G HA2 0.259 4.220 3.960 0.001 0.000 0.286 31 G HA3 0.259 4.220 3.960 0.001 0.000 0.286 31 G C -0.078 174.847 174.900 0.042 0.000 1.177 31 G CA -0.823 44.285 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.895 120.524 119.600 0.049 0.000 2.243 32 M HA 0.244 4.725 4.480 0.001 0.000 0.341 32 M C 0.877 177.207 176.300 0.050 0.000 1.130 32 M CA -0.277 55.081 55.300 0.097 0.000 1.162 32 M CB 0.982 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 2.094 117.831 115.700 0.063 0.000 2.739 33 S HA 0.574 5.045 4.470 0.001 0.000 0.306 33 S C 1.162 175.764 174.600 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 -2.870 117.696 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.201 4.170 0.001 0.000 0.254 34 I C 1.659 177.676 176.117 -0.167 0.000 1.156 34 I CA 0.992 62.242 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 0.626 nan 8.210 nan 0.000 0.432 35 W N 2.160 123.370 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.632 4.660 0.001 0.000 0.273 35 W C 1.959 178.273 176.519 -0.342 0.000 1.247 35 W CA 1.113 58.311 57.345 -0.246 0.000 1.288 35 W CB -0.128 29.047 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.996 119.301 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 0.001 0.000 0.197 36 D C 2.107 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.119 55.993 54.000 -0.210 0.000 0.826 36 D CB -0.420 40.409 40.800 0.048 0.000 0.973 36 D HN -0.071 nan 8.370 nan 0.000 0.460 37 T N 0.088 114.625 114.554 -0.029 0.000 2.674 37 T HA -0.169 4.182 4.350 0.001 0.000 0.265 37 T C 1.622 176.352 174.700 0.051 0.000 1.039 37 T CA 0.725 62.856 62.100 0.052 0.000 1.150 37 T CB -0.536 68.358 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.174 122.030 119.950 -0.156 0.000 2.069 38 F HA -0.084 4.443 4.527 0.001 0.000 0.298 38 F C 2.540 178.322 175.800 -0.029 0.000 1.113 38 F CA 1.229 59.121 58.000 -0.179 0.000 1.214 38 F CB -0.747 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 -1.018 121.916 122.820 0.190 0.000 1.972 39 A HA -0.238 4.083 4.320 0.001 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 17.734 19.000 0.236 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.446 40 H N -0.936 118.162 119.070 0.046 0.000 2.529 40 H HA 0.033 4.590 4.556 0.001 0.000 0.277 40 H C 0.047 175.359 175.328 -0.027 0.000 0.999 40 H CA 0.349 56.401 56.048 0.007 0.000 1.256 40 H CB 0.101 29.874 29.762 0.019 0.000 1.402 40 H HN 0.324 nan 8.280 nan 0.000 0.566 41 T N 3.360 117.929 114.554 0.025 0.000 2.779 41 T HA 0.101 4.451 4.350 0.001 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 69.902 68.868 -0.165 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 2.867 111.635 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 43 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.008 45.075 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.326 119.945 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.663 4.320 0.001 0.000 0.202 44 K C 1.101 177.612 176.600 -0.149 0.000 1.052 44 K CA 0.947 56.977 56.287 -0.429 0.000 0.961 44 K CB 0.205 32.018 32.500 -1.146 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.757 121.664 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.332 4.120 0.001 0.000 0.309 45 V C 0.008 176.164 176.094 0.104 0.000 1.052 45 V CA -1.329 61.065 62.300 0.157 0.000 0.908 45 V CB 2.183 34.193 31.823 0.311 0.000 1.001 45 V HN 0.057 nan 8.190 nan 0.000 0.431 46 K N 3.752 124.209 120.400 0.095 0.000 2.472 46 K HA -0.009 4.311 4.320 0.001 0.000 0.280 46 K C 0.816 177.459 176.600 0.071 0.000 1.028 46 K CA 0.593 56.920 56.287 0.067 0.000 1.045 46 K CB -0.034 32.495 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.456 121.194 118.700 0.064 0.000 2.900 47 N HA -0.211 4.530 4.740 0.001 0.000 0.240 47 N C 0.501 176.059 175.510 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 0.999 nan 8.380 nan 0.000 0.593 48 G N 0.010 108.862 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.698 3.960 0.001 0.000 0.235 48 G HA3 -0.262 3.698 3.960 0.001 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 0.475 nan 8.290 nan 0.000 0.508 49 D N 0.653 121.165 120.400 0.186 0.000 2.357 49 D HA 0.513 5.154 4.640 0.001 0.000 0.242 49 D C 0.764 177.238 176.300 0.291 0.000 1.153 49 D CA 0.717 54.875 54.000 0.263 0.000 0.918 49 D CB 0.850 41.812 40.800 0.270 0.000 1.181 49 D HN 0.725 nan 8.370 nan 0.000 0.435 50 N N -2.685 116.071 118.700 0.093 0.000 2.708 50 N HA 0.393 5.134 4.740 0.001 0.000 0.257 50 N C 0.030 175.084 175.510 -0.759 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.340 0.000 0.843 50 N CB 0.811 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 -0.404 107.677 108.800 -1.198 0.000 3.379 51 G HA2 -0.025 3.936 3.960 0.001 0.000 0.253 51 G HA3 -0.025 3.936 3.960 0.001 0.000 0.253 51 G C 0.169 174.635 174.900 -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 0.227 118.636 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 0.001 0.000 0.191 52 N C 2.102 177.554 175.510 -0.097 0.000 1.031 52 N CA 1.377 54.197 53.050 -0.383 0.000 0.852 52 N CB 0.000 38.281 38.487 -0.343 0.000 1.018 52 N HN 0.277 nan 8.380 nan 0.000 0.423 53 V N -0.851 118.995 119.914 -0.114 0.000 3.013 53 V HA 0.383 4.503 4.120 0.001 0.000 0.238 53 V C 1.316 177.355 176.094 -0.092 0.000 1.161 53 V CA 0.679 62.941 62.300 -0.063 0.000 1.170 53 V CB -0.483 31.319 31.823 -0.035 0.000 0.917 53 V HN 0.406 nan 8.190 nan 0.000 0.478 54 A N 0.182 122.948 122.820 -0.090 0.000 5.236 54 A HA -0.396 3.924 4.320 0.001 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 -2.033 16.909 19.000 -0.096 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.412 118.906 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.001 0.000 0.279 55 C C 0.982 175.968 174.990 -0.006 0.000 1.276 55 C CA 0.964 59.996 59.018 0.023 0.000 1.697 55 C CB -0.579 27.176 27.740 0.026 0.000 2.032 55 C HN 1.068 nan 8.230 nan 0.000 0.636 56 D N 0.580 120.967 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.473 4.640 0.001 0.000 0.225 56 D C 1.159 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.960 54.942 54.000 -0.029 0.000 0.805 56 D CB -1.221 39.600 40.800 0.035 0.000 1.098 56 D HN 0.384 nan 8.370 nan 0.000 0.426 57 S N -1.234 114.462 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.306 4.470 0.001 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 1.663 121.790 120.300 -0.289 0.000 2.293 58 Y HA -0.126 4.425 4.550 0.001 0.000 0.291 58 Y C 1.671 177.376 175.900 -0.325 0.000 1.137 58 Y CA 1.537 59.259 58.100 -0.629 0.000 1.202 58 Y CB -0.198 37.763 38.460 -0.831 0.000 0.990 58 Y HN 0.468 nan 8.280 nan 0.000 0.537 59 H N -1.379 117.671 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 0.001 0.000 0.279 59 H C 0.326 175.637 175.328 -0.029 0.000 1.042 59 H CA -0.131 55.885 56.048 -0.054 0.000 1.177 59 H CB 0.401 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 0.586 121.134 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 0.001 0.000 0.362 60 R C 0.390 176.704 176.300 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 0.699 120.631 119.914 0.029 0.000 2.287 61 V HA -0.277 3.844 4.120 0.001 0.000 0.248 61 V C 1.681 177.742 176.094 -0.056 0.000 1.053 61 V CA 1.979 64.268 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 0.388 nan 8.190 nan 0.000 0.447 62 E N 0.083 120.258 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.108 4.350 0.001 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.570 57.942 56.400 -0.047 0.000 0.801 62 E CB -0.298 29.382 29.700 -0.034 0.000 0.743 62 E HN 0.718 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 -0.209 4.141 4.350 0.001 0.000 0.191 63 E C 1.220 177.779 176.600 -0.069 0.000 0.985 63 E CA 1.260 57.630 56.400 -0.050 0.000 0.801 63 E CB 0.078 29.755 29.700 -0.040 0.000 0.750 63 E HN 0.149 nan 8.360 nan 0.000 0.452 64 D N -0.136 120.218 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.485 4.640 0.001 0.000 0.193 64 D C 2.012 178.205 176.300 -0.178 0.000 0.994 64 D CA 1.329 55.257 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 0.571 120.384 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.879 4.120 0.001 0.000 0.250 65 V C 2.397 178.426 176.094 -0.108 0.000 1.061 65 V CA 1.452 63.650 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 0.214 119.969 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.805 57.584 55.803 -0.040 0.000 0.844 66 Q CB -0.461 28.254 28.738 -0.037 0.000 0.898 66 Q HN 0.619 nan 8.270 nan 0.000 0.426 67 L N -0.462 120.748 121.223 -0.022 0.000 2.046 67 L HA -0.184 4.156 4.340 0.001 0.000 0.208 67 L C 2.297 179.246 176.870 0.131 0.000 1.077 67 L CA 0.939 55.814 54.840 0.059 0.000 0.747 67 L CB -0.466 41.592 42.059 -0.001 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.107 121.314 121.223 -0.026 0.000 2.046 68 L HA -0.220 4.121 4.340 0.001 0.000 0.208 68 L C 2.692 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.582 56.377 54.840 -0.075 0.000 0.747 68 L CB -0.522 41.396 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.162 119.222 120.400 -0.028 0.000 2.228 69 K HA -0.084 4.237 4.320 0.001 0.000 0.202 69 K C 1.227 177.831 176.600 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 1.329 121.771 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 0.001 0.000 0.201 70 D C 1.760 178.101 176.300 0.068 0.000 0.972 70 D CA 0.685 54.771 54.000 0.143 0.000 0.835 70 D CB -0.019 40.951 40.800 0.284 0.000 0.966 70 D HN 0.111 nan 8.370 nan 0.000 0.476 71 L N 0.139 121.337 121.223 -0.042 0.000 2.291 71 L HA 0.106 4.447 4.340 0.001 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 -0.387 41.406 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.059 107.635 108.800 -0.176 0.000 2.136 72 G HA2 -0.242 3.719 3.960 0.001 0.000 0.242 72 G HA3 -0.242 3.719 3.960 0.001 0.000 0.242 72 G C 0.389 175.204 174.900 -0.141 0.000 0.989 72 G CA 0.263 45.268 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 0.232 4.353 4.120 0.001 0.000 0.303 73 V C 1.513 177.629 176.094 0.036 0.000 1.046 73 V CA 0.714 63.003 62.300 -0.019 0.000 1.126 73 V CB 1.297 33.143 31.823 0.039 0.000 0.934 73 V HN 0.305 nan 8.190 nan 0.000 0.487 74 K N 3.561 124.015 120.400 0.090 0.000 2.334 74 K HA 0.251 4.571 4.320 0.001 0.000 0.195 74 K C -0.202 176.453 176.600 0.092 0.000 1.045 74 K CA 0.555 56.894 56.287 0.086 0.000 1.004 74 K CB 0.640 33.204 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.064 121.051 119.914 0.122 0.000 2.841 75 V HA 0.283 4.404 4.120 0.001 0.000 0.310 75 V C -1.634 174.603 176.094 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 34.039 31.823 0.091 0.000 1.014 75 V HN 0.091 nan 8.190 nan 0.000 0.425 76 Y N 4.320 124.693 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.183 4.550 0.001 0.000 0.329 76 Y C -0.227 175.822 175.900 0.249 0.000 0.973 76 Y CA -1.151 57.042 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 7.091 127.472 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 0.001 0.000 0.326 77 R C -1.606 174.443 176.300 -0.418 0.000 0.986 77 R CA -0.348 55.592 56.100 -0.267 0.000 0.847 77 R CB 0.418 30.555 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 -0.457 0.000 2.675 78 F HA 0.667 5.194 4.527 0.001 0.000 0.324 78 F C -0.983 174.754 175.800 -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 0.001 0.000 0.300 79 S C -1.183 173.485 174.600 0.115 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.658 64.914 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.407 122.977 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.491 4.170 0.001 0.000 0.293 80 I C 0.633 176.862 176.117 0.187 0.000 0.992 80 I CA -0.276 60.935 61.300 -0.148 0.000 1.268 80 I CB 1.324 39.210 38.000 -0.191 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.578 122.475 115.700 0.329 0.000 2.423 81 S HA 0.021 4.492 4.470 0.001 0.000 0.302 81 S C 0.948 175.788 174.600 0.400 0.000 1.143 81 S CA -0.436 58.006 58.200 0.402 0.000 1.080 81 S CB -0.055 63.413 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.040 128.384 121.300 0.074 0.000 2.302 82 W HA -0.054 4.607 4.660 0.001 0.000 0.320 82 W C -1.703 174.775 176.519 -0.068 0.000 1.241 82 W CA 1.194 58.395 57.345 -0.240 0.000 1.264 82 W CB -1.921 27.286 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 1.619 179.017 177.300 0.162 0.000 1.148 83 P CA 1.916 65.076 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 0.082 120.733 120.500 0.252 0.000 2.200 84 R HA -0.017 4.324 4.340 0.001 0.000 0.208 84 R C 1.620 178.105 176.300 0.308 0.000 1.033 84 R CA 1.063 57.319 56.100 0.260 0.000 1.000 84 R CB -0.079 30.422 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.696 117.434 119.914 0.360 0.000 3.263 85 V HA 0.292 4.413 4.120 0.001 0.000 0.248 85 V C 0.697 176.959 176.094 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 32.437 31.823 0.407 0.000 0.797 85 V HN -0.008 nan 8.190 nan 0.000 0.467 86 L N 0.993 122.387 121.223 0.285 0.000 2.489 86 L HA 0.439 4.780 4.340 0.001 0.000 0.257 86 L C -2.084 174.855 176.870 0.115 0.000 1.215 86 L CA -1.327 53.647 54.840 0.223 0.000 0.915 86 L CB 2.161 44.421 42.059 0.335 0.000 1.146 86 L HN 0.007 nan 8.230 nan 0.000 0.494 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 64.388 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 -2.375 117.401 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.603 4.340 0.001 0.000 0.204 88 Q C 1.629 177.538 176.000 -0.151 0.000 0.872 88 Q CA 0.740 56.494 55.803 -0.081 0.000 0.951 88 Q CB -0.043 28.672 28.738 -0.038 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.890 109.573 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.685 3.960 0.001 0.000 0.247 89 G HA3 -0.276 3.685 3.960 0.001 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 5.043 4.350 0.001 0.000 0.311 90 T C 0.896 175.640 174.700 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 2.382 111.228 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.780 3.960 0.001 0.000 0.264 91 G HA3 -0.180 3.780 3.960 0.001 0.000 0.264 91 G C 0.004 174.943 174.900 0.065 0.000 1.263 91 G CA 0.326 45.460 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.609 120.843 120.200 0.055 0.000 2.585 92 E HA 0.315 4.665 4.350 0.001 0.000 0.252 92 E C 0.164 176.814 176.600 0.084 0.000 0.981 92 E CA -0.094 56.342 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 0.001 0.000 0.272 93 V C 0.316 176.481 176.094 0.118 0.000 1.043 93 V CA -0.634 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 0.001 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 38.798 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.948 123.532 120.500 0.139 0.000 2.152 95 R HA -0.118 4.222 4.340 0.001 0.000 0.232 95 R C 1.441 177.839 176.300 0.164 0.000 1.117 95 R CA 1.459 57.647 56.100 0.147 0.000 0.981 95 R CB -0.065 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 0.063 122.974 122.820 0.152 0.000 1.933 96 A HA -0.082 4.239 4.320 0.001 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.694 53.831 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 -0.254 108.698 108.800 0.254 0.000 2.404 97 G HA2 -0.121 3.839 3.960 0.001 0.000 0.215 97 G HA3 -0.121 3.839 3.960 0.001 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.921 46.215 45.100 0.324 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.571 122.037 121.223 0.406 0.000 2.127 98 L HA -0.079 4.261 4.340 0.001 0.000 0.211 98 L C 2.461 179.607 176.870 0.460 0.000 1.089 98 L CA 0.988 56.119 54.840 0.485 0.000 0.757 98 L CB -0.315 41.994 42.059 0.416 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.434 99 D N -0.858 119.723 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 0.001 0.000 0.197 99 D C 1.856 178.255 176.300 0.165 0.000 0.987 99 D CA 1.277 55.404 54.000 0.211 0.000 0.829 99 D CB -0.198 40.681 40.800 0.131 0.000 0.961 99 D HN 0.327 nan 8.370 nan 0.000 0.460 100 Y N 0.733 121.013 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.241 4.550 0.001 0.000 0.284 100 Y C 2.022 177.799 175.900 -0.205 0.000 1.143 100 Y CA 1.537 59.494 58.100 -0.239 0.000 1.135 100 Y CB -0.762 37.450 38.460 -0.413 0.000 0.980 100 Y HN -0.045 nan 8.280 nan 0.000 0.499 101 Y N -0.420 119.850 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.324 4.550 0.001 0.000 0.290 101 Y C 2.824 178.619 175.900 -0.175 0.000 1.145 101 Y CA 1.715 59.707 58.100 -0.179 0.000 1.203 101 Y CB -0.918 37.582 38.460 0.066 0.000 0.984 101 Y HN 0.316 nan 8.280 nan 0.000 0.533 102 H N -0.526 118.595 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 0.001 0.000 0.301 102 H C 2.394 177.700 175.328 -0.035 0.000 1.082 102 H CA 1.525 57.605 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 0.001 0.000 0.235 103 R C 2.349 178.559 176.300 -0.149 0.000 1.131 103 R CA 1.011 57.075 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 0.378 121.421 121.223 -0.299 0.000 1.994 104 L HA -0.122 4.218 4.340 0.001 0.000 0.208 104 L C 2.067 178.798 176.870 -0.233 0.000 1.071 104 L CA 1.626 56.253 54.840 -0.355 0.000 0.745 104 L CB -0.568 41.127 42.059 -0.608 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.211 120.019 119.914 -0.178 0.000 2.392 105 V HA -0.306 3.815 4.120 0.001 0.000 0.249 105 V C 2.317 178.395 176.094 -0.026 0.000 1.059 105 V CA 1.982 64.240 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 -0.449 119.943 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.506 4.640 0.001 0.000 0.197 106 D C 2.306 178.595 176.300 -0.019 0.000 0.987 106 D CA 0.989 54.992 54.000 0.006 0.000 0.829 106 D CB -0.152 40.661 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 -0.049 0.000 2.077 107 E HA -0.090 4.260 4.350 0.001 0.000 0.193 107 E C 2.541 179.110 176.600 -0.052 0.000 0.989 107 E CA 0.232 56.598 56.400 -0.057 0.000 0.800 107 E CB -0.260 29.389 29.700 -0.086 0.000 0.746 107 E HN 0.349 nan 8.360 nan 0.000 0.452 108 L N 0.190 121.379 121.223 -0.057 0.000 1.970 108 L HA -0.238 4.103 4.340 0.001 0.000 0.212 108 L C 2.544 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.857 55.680 54.840 -0.029 0.000 0.751 108 L CB -0.585 41.478 42.059 0.007 0.000 0.889 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 L N 0.106 121.332 121.223 0.004 0.000 2.042 109 L HA -0.199 4.142 4.340 0.001 0.000 0.210 109 L C 2.732 179.606 176.870 0.006 0.000 1.076 109 L CA 2.034 56.881 54.840 0.012 0.000 0.749 109 L CB -1.135 40.935 42.059 0.019 0.000 0.893 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 A N -1.127 121.692 122.820 -0.002 0.000 2.070 110 A HA -0.139 4.182 4.320 0.001 0.000 0.220 110 A C 1.780 179.360 177.584 -0.007 0.000 1.159 110 A CA 1.495 53.530 52.037 -0.004 0.000 0.656 110 A CB -0.448 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 -0.916 117.777 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.937 4.740 0.001 0.000 0.222 111 N C 0.806 176.314 175.510 -0.005 0.000 1.133 111 N CA 0.700 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 1.592 110.394 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 112 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 112 G C -0.040 174.872 174.900 0.020 0.000 1.025 112 G CA -0.032 45.075 45.100 0.012 0.000 0.769 112 G HN 0.352 nan 8.290 nan 0.000 0.507 113 I N 0.514 121.097 120.570 0.023 0.000 2.339 113 I HA 0.293 4.463 4.170 0.001 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 1.597 39.621 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.641 128.882 120.200 0.068 0.000 2.257 114 E HA 0.242 4.592 4.350 0.001 0.000 0.278 114 E C -2.372 174.281 176.600 0.088 0.000 1.049 114 E CA -1.697 54.730 56.400 0.045 0.000 0.876 114 E CB 0.845 30.549 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 0.152 0.000 0.772 115 P CB 0.289 32.081 31.700 0.154 0.000 0.871 116 F N 3.863 123.674 119.950 -0.231 0.000 2.443 116 F HA 0.311 4.839 4.527 0.001 0.000 0.369 116 F C -0.342 175.045 175.800 -0.688 0.000 1.090 116 F CA -0.986 56.763 58.000 -0.417 0.000 1.129 116 F CB 0.318 39.116 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.668 122.513 119.300 -0.759 0.000 2.514 117 C HA 0.625 5.085 4.460 0.001 0.000 0.392 117 C C 0.319 175.054 174.990 -0.425 0.000 1.294 117 C CA 0.151 58.567 59.018 -1.003 0.000 1.957 117 C CB -0.408 26.550 27.740 -1.302 0.000 2.541 117 C HN 0.827 nan 8.230 nan 0.000 0.569 118 T N 7.991 122.339 114.554 -0.343 0.000 2.788 118 T HA 0.264 4.614 4.350 0.001 0.000 0.296 118 T C 1.239 175.949 174.700 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 0.022 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.926 123.213 121.223 0.106 0.000 1.994 119 L HA 0.013 4.354 4.340 0.001 0.000 0.208 119 L C 0.455 177.539 176.870 0.356 0.000 1.071 119 L CA 1.381 56.286 54.840 0.107 0.000 0.745 119 L CB -0.109 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 -0.980 119.425 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.844 4.550 0.001 0.000 0.331 120 Y C -0.379 175.675 175.900 0.257 0.000 0.962 120 Y CA -0.902 57.374 58.100 0.294 0.000 1.167 120 Y CB 0.866 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 6.534 125.427 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 0.001 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 -0.442 0.000 1.198 121 H CB -0.043 29.537 29.762 -0.303 0.000 1.714 121 H HN 0.860 nan 8.280 nan 0.000 0.536 122 W N -0.227 120.691 121.300 -0.637 0.000 1.635 122 W HA -0.261 4.399 4.660 0.000 0.000 0.241 122 W C -0.053 176.469 176.519 0.005 0.000 0.979 122 W CA 0.999 58.180 57.345 -0.273 0.000 0.421 122 W CB -2.261 27.115 29.460 -0.140 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.164 121.633 120.400 0.114 0.000 2.934 123 D HA 0.379 5.020 4.640 0.001 0.000 0.237 123 D C 0.358 176.851 176.300 0.322 0.000 1.158 123 D CA -0.239 53.929 54.000 0.280 0.000 0.971 123 D CB -0.552 40.408 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.639 122.134 121.223 0.455 0.000 2.499 124 L HA 0.267 4.607 4.340 0.001 0.000 0.273 124 L C -2.391 174.453 176.870 -0.043 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 -0.334 0.000 0.763 125 P CB 0.712 32.050 31.700 -0.604 0.000 0.810 126 Q N 4.936 124.657 119.800 -0.132 0.000 2.197 126 Q HA -0.229 4.111 4.340 0.001 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 -1.094 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 -0.029 122.706 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.153 4.320 0.001 0.000 0.218 127 A C 2.068 179.552 177.584 -0.167 0.000 1.181 127 A CA 1.613 53.570 52.037 -0.134 0.000 0.627 127 A CB -0.733 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 -1.375 119.696 121.223 -0.253 0.000 2.156 128 L HA -0.154 4.187 4.340 0.001 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 0.516 120.192 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 129 Q C 1.639 177.578 176.000 -0.101 0.000 0.970 129 Q CA 1.609 57.326 55.803 -0.143 0.000 0.855 129 Q CB -0.116 28.557 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.033 120.310 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.503 4.640 0.001 0.000 0.208 130 D C 0.903 177.163 176.300 -0.066 0.000 0.971 130 D CA 0.899 54.858 54.000 -0.067 0.000 0.867 130 D CB 0.034 40.798 40.800 -0.060 0.000 0.929 130 D HN 0.509 nan 8.370 nan 0.000 0.492 131 Q N -0.800 118.949 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.639 4.340 0.001 0.000 0.201 131 Q C 0.987 176.943 176.000 -0.073 0.000 0.910 131 Q CA 0.310 56.066 55.803 -0.077 0.000 0.946 131 Q CB 1.001 29.683 28.738 -0.092 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.644 108.114 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.788 3.960 0.001 0.000 0.206 132 G HA3 -0.173 3.788 3.960 0.001 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.379 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 -0.430 108.294 108.800 -0.126 0.000 2.564 133 G HA2 -0.296 3.664 3.960 0.001 0.000 0.273 133 G HA3 -0.296 3.664 3.960 0.001 0.000 0.273 133 G C 0.769 175.563 174.900 -0.177 0.000 1.242 133 G CA 0.833 45.817 45.100 -0.193 0.000 0.951 133 G HN 1.063 nan 8.290 nan 0.000 0.564 134 W N 1.579 122.876 121.300 -0.005 0.000 2.848 134 W HA 0.271 4.931 4.660 0.001 0.000 0.241 134 W C 2.486 179.087 176.519 0.138 0.000 1.289 134 W CA 0.555 57.919 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 3.879 3.960 0.001 0.000 0.214 135 G HA3 -0.082 3.879 3.960 0.001 0.000 0.214 135 G C 0.536 175.594 174.900 0.264 0.000 1.138 135 G CA 0.236 45.474 45.100 0.230 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.758 115.003 115.700 0.103 0.000 2.525 136 S HA 0.405 4.875 4.470 0.001 0.000 0.290 136 S C 1.311 175.775 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.463 58.200 -0.040 0.000 1.072 136 S CB 1.321 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 0.059 4.399 4.340 0.001 0.000 0.219 137 R C 1.576 177.780 176.300 -0.161 0.000 1.080 137 R CA 0.966 56.839 56.100 -0.379 0.000 0.995 137 R CB -0.337 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 0.283 120.781 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 0.001 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 -0.075 0.000 1.392 138 I CB -0.421 37.535 38.000 -0.073 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.221 115.690 114.554 -0.143 0.000 2.881 139 T HA -0.068 4.283 4.350 0.001 0.000 0.270 139 T C 1.872 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.086 63.050 62.100 -0.226 0.000 1.131 139 T CB -0.228 68.289 68.868 -0.585 0.000 0.871 139 T HN 0.292 nan 8.240 nan 0.000 0.479 140 I N 1.434 122.041 120.570 0.060 0.000 2.226 140 I HA -0.170 4.000 4.170 0.001 0.000 0.245 140 I C 2.233 178.487 176.117 0.228 0.000 1.100 140 I CA 1.135 62.571 61.300 0.227 0.000 1.374 140 I CB -0.406 37.672 38.000 0.130 0.000 1.057 140 I HN 0.139 nan 8.210 nan 0.000 0.413 141 D N 1.388 121.864 120.400 0.127 0.000 2.097 141 D HA -0.136 4.505 4.640 0.001 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.608 55.675 54.000 0.112 0.000 0.826 141 D CB -0.305 40.530 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 0.001 0.000 0.218 142 A C 2.122 179.989 177.584 0.471 0.000 1.181 142 A CA 1.194 53.420 52.037 0.314 0.000 0.627 142 A CB -1.052 18.110 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.703 120.849 119.950 0.325 0.000 2.186 143 F HA 0.023 4.550 4.527 0.001 0.000 0.299 143 F C 2.486 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.978 59.039 58.000 0.102 0.000 1.307 143 F CB -0.298 38.900 39.000 0.330 0.000 1.019 143 F HN 0.246 nan 8.300 nan 0.000 0.489 144 A N -0.191 122.701 122.820 0.119 0.000 1.933 144 A HA -0.232 4.089 4.320 0.001 0.000 0.218 144 A C 2.227 179.721 177.584 -0.150 0.000 1.175 144 A CA 1.800 53.823 52.037 -0.024 0.000 0.628 144 A CB -0.938 18.107 19.000 0.074 0.000 0.814 144 A HN 0.557 nan 8.150 nan 0.000 0.444 145 E N -1.576 118.592 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.122 4.350 0.001 0.000 0.191 145 E C 1.878 178.400 176.600 -0.130 0.000 0.985 145 E CA 1.373 57.745 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 1.044 121.127 120.300 -0.361 0.000 2.145 146 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 146 Y C 2.017 177.450 175.900 -0.778 0.000 1.145 146 Y CA 1.671 59.414 58.100 -0.594 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 0.313 122.394 122.820 -1.231 0.000 1.883 147 A HA -0.265 4.056 4.320 0.001 0.000 0.217 147 A C 2.306 179.055 177.584 -1.391 0.000 1.186 147 A CA 1.972 53.069 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 -0.634 119.129 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.125 4.350 0.001 0.000 0.194 148 E C 1.910 178.328 176.600 -0.302 0.000 0.994 148 E CA 1.435 57.615 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 0.517 121.558 121.223 -0.304 0.000 1.989 149 L HA -0.212 4.129 4.340 0.001 0.000 0.211 149 L C 2.207 178.974 176.870 -0.172 0.000 1.071 149 L CA 1.866 56.609 54.840 -0.161 0.000 0.749 149 L CB -0.454 41.559 42.059 -0.076 0.000 0.890 149 L HN 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.214 118.161 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.324 4.480 0.001 0.000 0.263 150 M C 2.339 178.564 176.300 -0.125 0.000 1.063 150 M CA 1.409 56.559 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 1.142 120.826 119.950 -0.444 0.000 2.171 151 F HA -0.136 4.392 4.527 0.001 0.000 0.300 151 F C 2.334 178.006 175.800 -0.213 0.000 1.090 151 F CA 1.041 58.739 58.000 -0.502 0.000 1.293 151 F CB -1.127 37.561 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.351 120.075 120.400 0.044 0.000 2.116 152 K HA -0.098 4.222 4.320 0.001 0.000 0.203 152 K C 1.992 178.653 176.600 0.103 0.000 1.052 152 K CA 0.893 57.207 56.287 0.045 0.000 0.952 152 K CB -0.023 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 4.270 4.350 0.001 0.000 0.191 153 E C 1.941 178.696 176.600 0.258 0.000 0.986 153 E CA 1.138 57.682 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 0.234 nan 8.360 nan 0.000 0.450 154 L N 0.109 121.462 121.223 0.217 0.000 2.607 154 L HA 0.211 4.552 4.340 0.001 0.000 0.228 154 L C 2.139 179.248 176.870 0.398 0.000 1.123 154 L CA 0.203 55.176 54.840 0.223 0.000 0.890 154 L CB -0.052 42.113 42.059 0.176 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.506 109.552 108.800 0.409 0.000 2.485 155 G HA2 -0.225 3.735 3.960 0.001 0.000 0.221 155 G HA3 -0.225 3.735 3.960 0.001 0.000 0.221 155 G C 1.507 176.537 174.900 0.217 0.000 1.115 155 G CA 0.839 46.153 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.042 108.853 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.009 3.960 0.001 0.000 0.214 156 G HA3 0.049 4.009 3.960 0.001 0.000 0.214 156 G C 1.698 176.661 174.900 0.104 0.000 1.138 156 G CA 0.689 45.851 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.738 119.739 120.400 0.128 0.000 2.350 157 K HA 0.319 4.640 4.320 0.001 0.000 0.196 157 K C 0.274 176.908 176.600 0.056 0.000 1.084 157 K CA 0.010 56.349 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 2.356 122.974 120.570 0.080 0.000 2.336 158 I HA 0.134 4.305 4.170 0.001 0.000 0.292 158 I C 0.403 176.558 176.117 0.063 0.000 0.991 158 I CA -0.383 60.865 61.300 -0.086 0.000 1.227 158 I CB 1.289 39.008 38.000 -0.468 0.000 1.366 158 I HN -0.095 nan 8.210 nan 0.000 0.466 159 K N 5.309 125.667 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.587 4.320 0.001 0.000 0.205 159 K C -0.345 176.198 176.600 -0.096 0.000 1.033 159 K CA 0.027 56.346 56.287 0.054 0.000 1.089 159 K CB 0.691 33.205 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.053 119.582 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.592 4.340 0.001 0.000 0.264 160 Q C -1.248 174.295 176.000 -0.763 0.000 1.007 160 Q CA -0.210 55.107 55.803 -0.811 0.000 0.727 160 Q CB 1.306 29.063 28.738 -1.634 0.000 1.256 160 Q HN 0.026 nan 8.270 nan 0.000 0.467 161 W N 3.103 124.265 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.302 4.660 0.001 0.000 0.335 161 W C -0.129 176.460 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.448 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 2.769 123.572 120.570 0.388 0.000 2.447 162 I HA 0.154 4.325 4.170 0.001 0.000 0.287 162 I C 1.210 177.471 176.117 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 3.244 117.927 114.554 0.214 0.000 2.643 163 T HA 0.061 4.412 4.350 0.001 0.000 0.256 163 T C 0.352 174.973 174.700 -0.131 0.000 1.061 163 T CA 1.130 63.318 62.100 0.145 0.000 1.163 163 T CB -0.099 68.996 68.868 0.380 0.000 0.865 163 T HN 0.214 nan 8.240 nan 0.000 0.407 164 F N 1.711 121.744 119.950 0.137 0.000 2.520 164 F HA 0.575 5.103 4.527 0.001 0.000 0.322 164 F C -0.058 175.759 175.800 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 1.679 120.490 118.700 0.185 0.000 2.424 165 N HA 0.274 5.014 4.740 0.001 0.000 0.271 165 N C -1.239 174.328 175.510 0.095 0.000 0.985 165 N CA -0.243 52.800 53.050 -0.012 0.000 0.921 165 N CB 0.551 38.830 38.487 -0.348 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 0.001 0.000 0.181 166 E C -1.936 174.678 176.600 0.025 0.000 1.480 166 E CA -0.181 56.287 56.400 0.114 0.000 0.674 166 E CB -0.683 29.184 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 1.326 64.093 63.100 -0.555 0.000 0.843 167 P CB -0.015 30.898 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 4.432 4.660 0.001 0.000 0.303 168 W C 2.122 178.500 176.519 -0.235 0.000 1.208 168 W CA 1.323 58.606 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 -0.064 nan 8.180 nan 0.000 0.515 169 C N 1.000 120.198 119.300 -0.169 0.000 2.432 169 C HA -0.232 4.229 4.460 0.001 0.000 0.277 169 C C 2.878 177.347 174.990 -0.870 0.000 1.249 169 C CA 1.776 60.460 59.018 -0.556 0.000 1.725 169 C CB -1.486 25.912 27.740 -0.571 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.398 119.498 119.600 -0.835 0.000 2.394 170 M HA 0.091 4.572 4.480 0.001 0.000 0.264 170 M C 1.824 177.816 176.300 -0.514 0.000 1.073 170 M CA 2.028 56.914 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 0.260 4.580 4.320 0.001 0.000 0.214 171 A C 1.619 178.750 177.584 -0.755 0.000 1.368 171 A CA 0.338 52.014 52.037 -0.603 0.000 0.651 171 A CB -0.843 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 -0.405 119.007 119.950 -0.897 0.000 2.128 172 F HA -0.011 4.517 4.527 0.001 0.000 0.295 172 F C 2.053 177.322 175.800 -0.885 0.000 1.100 172 F CA 1.263 58.690 58.000 -0.955 0.000 1.260 172 F CB -0.394 37.682 39.000 -1.540 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.711 119.858 121.223 -1.089 0.000 2.201 173 L HA -0.129 4.211 4.340 0.001 0.000 0.212 173 L C 2.087 178.650 176.870 -0.510 0.000 1.105 173 L CA 1.598 55.983 54.840 -0.758 0.000 0.775 173 L CB -0.747 40.826 42.059 -0.810 0.000 0.913 173 L HN -0.019 nan 8.230 nan 0.000 0.440 174 S N -0.695 114.701 115.700 -0.506 0.000 2.427 174 S HA 0.084 4.555 4.470 0.001 0.000 0.224 174 S C 1.476 175.900 174.600 -0.294 0.000 1.047 174 S CA 0.735 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 0.001 0.000 0.195 175 N C 0.685 176.135 175.510 -0.100 0.000 1.123 175 N CA 0.263 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 0.967 121.114 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.878 4.550 0.001 0.000 0.283 176 Y C 1.651 177.511 175.900 -0.068 0.000 1.140 176 Y CA 0.407 58.425 58.100 -0.136 0.000 1.261 176 Y CB -0.189 38.248 38.460 -0.037 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.396 120.648 121.223 -0.298 0.000 2.477 177 L HA 0.284 4.625 4.340 0.001 0.000 0.220 177 L C 1.644 178.410 176.870 -0.173 0.000 1.106 177 L CA 0.705 55.351 54.840 -0.324 0.000 0.851 177 L CB -0.408 41.502 42.059 -0.248 0.000 0.994 177 L HN 0.432 nan 8.230 nan 0.000 0.462 178 G N 0.362 109.075 108.800 -0.145 0.000 2.203 178 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 178 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 178 G C 0.725 175.630 174.900 0.008 0.000 1.012 178 G CA 0.527 45.586 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.921 118.969 119.914 -0.039 0.000 2.725 179 V HA 0.154 4.274 4.120 0.001 0.000 0.247 179 V C 1.302 177.518 176.094 0.204 0.000 1.058 179 V CA 1.483 63.839 62.300 0.092 0.000 1.080 179 V CB -0.193 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 -1.148 117.740 119.070 -0.303 0.000 2.710 180 H HA 0.664 5.221 4.556 0.001 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 1.711 31.254 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.184 123.800 122.820 -2.006 0.000 2.531 181 A HA 0.043 4.364 4.320 0.001 0.000 0.236 181 A C -1.694 175.466 177.584 -0.706 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 1.560 64.498 63.100 -0.272 0.000 0.787 182 P CB 0.198 31.821 31.700 -0.129 0.000 0.788 183 G N -1.294 107.372 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.808 3.960 0.001 0.000 0.205 183 G HA3 -0.152 3.808 3.960 0.001 0.000 0.205 183 G C -0.267 174.624 174.900 -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 0.145 118.802 118.700 -0.071 0.000 2.482 184 N HA 0.576 5.317 4.740 0.001 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 1.049 39.503 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 0.001 0.000 0.197 185 K C -1.453 175.192 176.600 0.076 0.000 1.049 185 K CA -0.429 55.866 56.287 0.014 0.000 1.030 185 K CB 0.637 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 2.663 123.126 120.400 0.104 0.000 2.613 186 D HA 0.104 4.745 4.640 0.001 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 2.730 123.891 121.223 -0.103 0.000 2.012 187 L HA -0.206 4.134 4.340 0.001 0.000 0.210 187 L C 2.057 178.600 176.870 -0.545 0.000 1.073 187 L CA 1.523 56.014 54.840 -0.582 0.000 0.748 187 L CB 0.052 41.503 42.059 -1.014 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.165 119.458 119.800 -0.295 0.000 2.096 188 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 188 Q C 1.959 177.843 176.000 -0.194 0.000 0.982 188 Q CA 1.922 57.653 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 0.087 121.213 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.308 4.340 0.001 0.000 0.208 189 L C 2.049 178.743 176.870 -0.292 0.000 1.077 189 L CA 2.313 57.054 54.840 -0.164 0.000 0.747 189 L CB -1.214 40.782 42.059 -0.105 0.000 0.896 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 A N -0.361 122.198 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.154 4.320 0.001 0.000 0.218 190 A C 2.269 179.318 177.584 -0.893 0.000 1.175 190 A CA 2.050 53.625 52.037 -0.770 0.000 0.628 190 A CB -0.828 17.542 19.000 -1.050 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.444 191 I N -0.352 119.802 120.570 -0.693 0.000 2.439 191 I HA -0.175 3.995 4.170 0.001 0.000 0.251 191 I C 1.678 177.634 176.117 -0.268 0.000 1.139 191 I CA 1.088 62.105 61.300 -0.471 0.000 1.438 191 I CB -0.417 37.307 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.766 120.990 120.400 -0.294 0.000 2.097 192 D HA -0.128 4.512 4.640 0.001 0.000 0.197 192 D C 2.401 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.144 54.938 54.000 -0.343 0.000 0.826 192 D CB -0.375 40.282 40.800 -0.239 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.012 120.757 119.914 -0.281 0.000 2.332 193 V HA -0.239 3.882 4.120 0.001 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 31.089 31.823 -0.224 0.000 0.651 193 V HN 0.138 nan 8.190 nan 0.000 0.450 194 S N -1.078 114.507 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.197 4.470 0.001 0.000 0.226 194 S C 1.956 176.634 174.600 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 62.957 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 0.001 0.000 0.301 195 H C 1.899 177.251 175.328 0.039 0.000 1.081 195 H CA 1.950 58.020 56.048 0.036 0.000 1.334 195 H CB -0.463 29.295 29.762 -0.007 0.000 1.385 195 H HN 0.604 nan 8.280 nan 0.000 0.504 196 H N -0.688 118.352 119.070 -0.051 0.000 2.387 196 H HA -0.080 4.477 4.556 0.001 0.000 0.299 196 H C 2.188 177.428 175.328 -0.146 0.000 1.090 196 H CA 1.039 57.056 56.048 -0.051 0.000 1.332 196 H CB 0.091 29.953 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.560 120.444 121.223 -0.364 0.000 2.141 197 L HA -0.055 4.286 4.340 0.001 0.000 0.209 197 L C 1.937 178.364 176.870 -0.739 0.000 1.094 197 L CA 1.419 55.610 54.840 -1.081 0.000 0.763 197 L CB -0.750 40.275 42.059 -1.723 0.000 0.908 197 L HN 0.151 nan 8.230 nan 0.000 0.437 198 L N -0.561 120.440 121.223 -0.369 0.000 2.093 198 L HA -0.118 4.223 4.340 0.001 0.000 0.208 198 L C 2.579 179.421 176.870 -0.046 0.000 1.085 198 L CA 0.775 55.519 54.840 -0.160 0.000 0.755 198 L CB -0.415 41.583 42.059 -0.102 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 0.001 0.000 0.246 199 V C 2.727 178.869 176.094 0.080 0.000 1.047 199 V CA 1.712 63.984 62.300 -0.048 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 -0.114 122.787 122.820 0.135 0.000 1.933 200 A HA -0.310 4.010 4.320 0.001 0.000 0.218 200 A C 2.109 179.934 177.584 0.402 0.000 1.175 200 A CA 2.395 54.625 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 0.248 0.000 2.293 201 H HA 0.015 4.572 4.556 0.001 0.000 0.300 201 H C 2.132 177.563 175.328 0.172 0.000 1.082 201 H CA 2.134 58.362 56.048 0.300 0.000 1.308 201 H CB -0.706 29.170 29.762 0.189 0.000 1.375 201 H HN 0.280 nan 8.280 nan 0.000 0.495 202 G N 0.380 109.148 108.800 -0.053 0.000 2.440 202 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 202 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.807 45.827 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 0.053 4.393 4.340 0.001 0.000 0.235 203 R C 3.010 179.349 176.300 0.065 0.000 1.127 203 R CA 1.053 57.186 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 0.363 nan 8.270 nan 0.000 0.440 204 A N 0.670 123.556 122.820 0.110 0.000 1.930 204 A HA -0.092 4.229 4.320 0.001 0.000 0.217 204 A C 2.327 179.999 177.584 0.147 0.000 1.175 204 A CA 1.207 53.329 52.037 0.141 0.000 0.627 204 A CB -0.387 18.749 19.000 0.228 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.254 119.624 119.914 -0.060 0.000 2.358 205 V HA -0.219 3.901 4.120 0.001 0.000 0.246 205 V C 2.725 178.807 176.094 -0.021 0.000 1.047 205 V CA 2.440 64.666 62.300 -0.123 0.000 1.035 205 V CB -1.350 30.296 31.823 -0.296 0.000 0.658 205 V HN 0.591 nan 8.190 nan 0.000 0.452 206 T N 0.607 115.144 114.554 -0.027 0.000 2.684 206 T HA -0.165 4.186 4.350 0.001 0.000 0.267 206 T C 1.912 176.616 174.700 0.007 0.000 1.036 206 T CA 1.646 63.737 62.100 -0.015 0.000 1.148 206 T CB -0.344 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 4.277 4.340 0.001 0.000 0.210 207 L C 2.277 179.149 176.870 0.003 0.000 1.076 207 L CA 1.380 56.258 54.840 0.064 0.000 0.749 207 L CB -0.581 41.562 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.747 120.564 119.950 -0.223 0.000 2.126 208 F HA -0.244 4.284 4.527 0.001 0.000 0.299 208 F C 2.713 178.286 175.800 -0.379 0.000 1.096 208 F CA 1.480 59.098 58.000 -0.636 0.000 1.255 208 F CB -0.095 38.436 39.000 -0.783 0.000 0.997 208 F HN -0.064 nan 8.300 nan 0.000 0.479 209 R N 0.703 121.154 120.500 -0.080 0.000 2.062 209 R HA -0.100 4.241 4.340 0.001 0.000 0.229 209 R C 2.107 178.312 176.300 -0.158 0.000 1.128 209 R CA 1.681 57.717 56.100 -0.107 0.000 0.960 209 R CB -1.185 29.096 30.300 -0.030 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.912 121.040 120.200 -0.120 0.000 2.110 210 E HA -0.102 4.249 4.350 0.001 0.000 0.193 210 E C 1.940 178.458 176.600 -0.137 0.000 0.988 210 E CA 0.789 57.127 56.400 -0.103 0.000 0.804 210 E CB -0.139 29.522 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.028 121.079 121.223 -0.194 0.000 2.551 211 L HA 0.009 4.350 4.340 0.001 0.000 0.228 211 L C 1.569 178.285 176.870 -0.258 0.000 1.153 211 L CA 0.473 55.184 54.840 -0.214 0.000 0.851 211 L CB -0.551 41.360 42.059 -0.246 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 0.001 0.000 0.263 212 G HA3 -0.324 3.636 3.960 0.001 0.000 0.263 212 G C 0.499 175.201 174.900 -0.330 0.000 0.989 212 G CA 0.532 45.477 45.100 -0.259 0.000 0.692 212 G HN 0.565 nan 8.290 nan 0.000 0.526 213 I N 0.553 120.805 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.655 4.170 0.001 0.000 0.284 213 I C 0.908 176.697 176.117 -0.547 0.000 1.134 213 I CA -0.164 60.810 61.300 -0.543 0.000 1.410 213 I CB 0.516 38.102 38.000 -0.689 0.000 1.392 213 I HN 0.275 nan 8.210 nan 0.000 0.545 214 S N 4.589 120.149 115.700 -0.234 0.000 2.579 214 S HA 0.730 5.201 4.470 0.001 0.000 0.275 214 S C 0.433 175.064 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.164 64.346 63.200 -0.031 0.000 0.892 214 S HN 1.550 nan 8.310 nan 0.000 0.529 215 G N 1.342 110.244 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.192 3.960 0.001 0.000 0.282 215 G HA3 0.231 4.192 3.960 0.001 0.000 0.282 215 G C -1.878 173.226 174.900 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 0.001 0.000 0.266 216 E C -0.864 175.741 176.600 0.008 0.000 0.901 216 E CA -0.800 55.712 56.400 0.185 0.000 0.782 216 E CB 3.049 32.933 29.700 0.307 0.000 1.228 216 E HN 0.645 nan 8.360 nan 0.000 0.424 217 I N 0.723 121.186 120.570 -0.179 0.000 2.692 217 I HA 0.676 4.846 4.170 0.001 0.000 0.293 217 I C -0.843 174.936 176.117 -0.564 0.000 1.200 217 I CA -0.200 60.860 61.300 -0.401 0.000 1.036 217 I CB 1.678 39.089 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.339 114.714 108.800 -0.708 0.000 2.731 218 G HA2 0.575 4.535 3.960 0.001 0.000 0.309 218 G HA3 0.575 4.535 3.960 0.001 0.000 0.309 218 G C -2.168 172.562 174.900 -0.282 0.000 1.273 218 G CA -0.576 44.019 45.100 -0.843 0.000 0.798 218 G HN 0.663 nan 8.290 nan 0.000 0.509 219 I N -0.460 119.979 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.875 4.170 0.001 0.000 0.298 219 I C -0.662 175.467 176.117 0.020 0.000 1.089 219 I CA -1.361 59.902 61.300 -0.062 0.000 1.041 219 I CB 2.268 40.129 38.000 -0.231 0.000 1.235 219 I HN 0.739 nan 8.210 nan 0.000 0.423 220 A N 7.738 130.597 122.820 0.066 0.000 2.644 220 A HA 0.698 5.018 4.320 0.001 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 -0.045 19.015 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 -0.297 177.049 177.300 0.077 0.000 1.240 221 P CA -0.445 62.679 63.100 0.041 0.000 0.798 221 P CB 0.806 32.557 31.700 0.084 0.000 0.979 222 N N 0.096 118.844 118.700 0.079 0.000 2.920 222 N HA 0.032 4.773 4.740 0.001 0.000 0.310 222 N C -0.836 174.708 175.510 0.056 0.000 1.384 222 N CA -0.231 52.868 53.050 0.082 0.000 1.083 222 N CB -0.861 37.675 38.487 0.080 0.000 1.389 222 N HN 0.095 nan 8.380 nan 0.000 0.521 223 T N 0.910 115.531 114.554 0.113 0.000 2.642 223 T HA -0.043 4.308 4.350 0.001 0.000 0.258 223 T C 0.300 175.088 174.700 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 3.979 119.687 115.700 0.014 0.000 2.533 224 S HA 0.124 4.594 4.470 0.001 0.000 0.282 224 S C -0.128 174.577 174.600 0.175 0.000 1.304 224 S CA -0.699 57.503 58.200 0.004 0.000 1.063 224 S CB 0.504 63.580 63.200 -0.207 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.957 123.264 121.300 0.012 0.000 2.512 225 W HA 0.606 5.266 4.660 0.000 0.000 0.335 225 W C -0.557 175.942 176.519 -0.033 0.000 1.088 225 W CA -0.935 56.423 57.345 0.021 0.000 1.236 225 W CB 1.551 31.111 29.460 0.167 0.000 1.307 225 W HN 0.636 nan 8.180 nan 0.000 0.567 226 A N 4.024 126.377 122.820 -0.779 0.000 2.455 226 A HA 0.615 4.936 4.320 0.001 0.000 0.300 226 A C -1.808 175.365 177.584 -0.685 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.535 20.282 19.000 -0.421 0.000 1.265 226 A HN 0.291 nan 8.150 nan 0.000 0.407 227 V N 3.025 122.712 119.914 -0.378 0.000 2.427 227 V HA 0.402 4.523 4.120 0.001 0.000 0.286 227 V C -2.368 173.638 176.094 -0.146 0.000 1.034 227 V CA -1.839 60.328 62.300 -0.221 0.000 0.893 227 V CB 1.605 33.358 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 0.147 63.217 63.100 -0.050 0.000 0.763 228 P CB 0.297 31.961 31.700 -0.059 0.000 0.806 229 Y N 5.892 126.145 120.300 -0.078 0.000 2.114 229 Y HA -0.104 4.446 4.550 0.001 0.000 0.284 229 Y C 0.791 176.672 175.900 -0.032 0.000 1.143 229 Y CA 1.653 59.722 58.100 -0.051 0.000 1.135 229 Y CB 0.187 38.617 38.460 -0.049 0.000 0.980 229 Y HN 0.233 nan 8.280 nan 0.000 0.499 230 R N 0.027 120.525 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.691 4.340 0.001 0.000 0.277 230 R C -0.078 176.195 176.300 -0.044 0.000 0.977 230 R CA -0.988 55.056 56.100 -0.093 0.000 0.950 230 R CB 1.221 31.489 30.300 -0.052 0.000 1.165 230 R HN -0.038 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 4.425 4.340 0.001 0.000 0.185 231 R C -1.030 175.248 176.300 -0.036 0.000 1.837 231 R CA 0.415 56.492 56.100 -0.039 0.000 1.520 231 R CB -0.469 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 0.731 115.264 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.504 4.350 0.001 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 1.534 121.893 120.400 -0.069 0.000 2.032 233 K HA -0.186 4.134 4.320 0.001 0.000 0.209 233 K C 2.099 178.617 176.600 -0.138 0.000 1.048 233 K CA 2.028 58.256 56.287 -0.098 0.000 0.927 233 K CB 0.008 32.452 32.500 -0.094 0.000 0.712 233 K HN 0.810 nan 8.250 nan 0.000 0.441 234 E N -0.057 120.053 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.132 4.350 0.001 0.000 0.194 234 E C 1.194 177.707 176.600 -0.145 0.000 0.988 234 E CA 1.588 57.840 56.400 -0.246 0.000 0.811 234 E CB -0.153 29.372 29.700 -0.292 0.000 0.746 234 E HN 0.280 nan 8.360 nan 0.000 0.466 235 D N 0.606 120.971 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.610 4.640 0.001 0.000 0.202 235 D C 2.046 178.280 176.300 -0.110 0.000 0.970 235 D CA 1.176 55.156 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 0.237 nan 8.370 nan 0.000 0.475 236 M N 0.185 119.709 119.600 -0.127 0.000 2.159 236 M HA -0.103 4.378 4.480 0.001 0.000 0.263 236 M C 1.854 178.016 176.300 -0.229 0.000 1.063 236 M CA 1.262 56.463 55.300 -0.166 0.000 1.110 236 M CB -0.205 32.315 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.545 120.605 120.200 -0.234 0.000 2.107 237 E HA -0.090 4.260 4.350 0.001 0.000 0.191 237 E C 2.150 178.560 176.600 -0.317 0.000 0.982 237 E CA 1.030 57.254 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.420 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.627 123.292 122.820 -0.258 0.000 1.972 238 A HA -0.172 4.149 4.320 0.001 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 18.321 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 0.001 0.000 0.279 239 C C 2.466 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.486 59.282 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 0.611 121.606 121.223 -0.381 0.000 2.093 240 L HA -0.123 4.217 4.340 0.001 0.000 0.208 240 L C 2.793 179.566 176.870 -0.161 0.000 1.085 240 L CA 1.406 56.025 54.840 -0.368 0.000 0.755 240 L CB -0.424 41.309 42.059 -0.543 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.248 119.129 120.500 -0.205 0.000 2.148 241 R HA -0.108 4.233 4.340 0.001 0.000 0.227 241 R C 2.063 178.225 176.300 -0.229 0.000 1.103 241 R CA 0.919 56.912 56.100 -0.177 0.000 0.983 241 R CB -0.221 29.734 30.300 -0.575 0.000 0.874 241 R HN 0.252 nan 8.270 nan 0.000 0.451 242 V N 2.873 122.631 119.914 -0.260 0.000 2.270 242 V HA -0.273 3.848 4.120 0.001 0.000 0.245 242 V C 2.126 178.245 176.094 0.043 0.000 1.043 242 V CA 2.134 64.333 62.300 -0.168 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 0.592 119.269 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 0.001 0.000 0.180 243 N C 1.804 177.443 175.510 0.216 0.000 1.050 243 N CA 1.315 54.406 53.050 0.068 0.000 0.906 243 N CB -0.097 38.374 38.487 -0.026 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.319 110.282 108.800 0.271 0.000 2.394 244 G HA2 -0.224 3.737 3.960 0.001 0.000 0.214 244 G HA3 -0.224 3.737 3.960 0.001 0.000 0.214 244 G C 1.205 176.288 174.900 0.305 0.000 1.176 244 G CA 0.622 45.953 45.100 0.386 0.000 0.786 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 W N 2.198 123.439 121.300 -0.099 0.000 3.047 245 W HA 0.203 4.864 4.660 0.001 0.000 0.250 245 W C 1.482 177.990 176.519 -0.018 0.000 1.314 245 W CA 1.062 58.285 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 -0.785 114.891 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.828 4.470 0.001 0.000 0.226 246 S C 1.727 176.517 174.600 0.316 0.000 1.054 246 S CA 0.657 58.788 58.200 -0.114 0.000 0.910 246 S CB -0.043 62.800 63.200 -0.595 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.232 110.229 108.800 0.329 0.000 2.849 247 G HA2 0.175 4.136 3.960 0.001 0.000 0.202 247 G HA3 0.175 4.136 3.960 0.001 0.000 0.202 247 G C 0.684 175.838 174.900 0.424 0.000 1.138 247 G CA 0.334 45.666 45.100 0.385 0.000 0.692 247 G HN 0.360 nan 8.290 nan 0.000 0.786 248 D N 0.125 120.792 120.400 0.444 0.000 2.149 248 D HA -0.122 4.519 4.640 0.001 0.000 0.198 248 D C 1.706 178.236 176.300 0.383 0.000 0.990 248 D CA 0.497 54.789 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 0.001 0.000 0.281 249 W C 0.716 177.139 176.519 -0.161 0.000 1.219 249 W CA 1.061 58.371 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 0.141 nan 8.180 nan 0.000 0.556 250 Y N -0.896 119.554 120.300 0.250 0.000 2.500 250 Y HA 0.091 4.642 4.550 0.001 0.000 0.284 250 Y C 2.408 178.290 175.900 -0.030 0.000 1.118 250 Y CA 0.534 58.661 58.100 0.045 0.000 1.241 250 Y CB -0.971 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 -0.141 121.187 121.223 0.175 0.000 2.156 251 L HA -0.142 4.199 4.340 0.001 0.000 0.208 251 L C 1.449 178.410 176.870 0.151 0.000 1.095 251 L CA 1.147 56.022 54.840 0.059 0.000 0.770 251 L CB -0.303 41.602 42.059 -0.258 0.000 0.914 251 L HN 0.149 nan 8.230 nan 0.000 0.439 252 D N -0.014 120.530 120.400 0.240 0.000 2.097 252 D HA -0.118 4.523 4.640 0.001 0.000 0.195 252 D C -0.576 175.743 176.300 0.030 0.000 0.989 252 D CA 1.248 55.427 54.000 0.298 0.000 0.827 252 D CB -1.315 39.718 40.800 0.388 0.000 0.966 252 D HN 0.207 nan 8.370 nan 0.000 0.456 253 P HA -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.388 178.562 177.300 -0.211 0.000 1.148 253 P CA 0.817 63.721 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 -2.955 117.550 120.570 -0.109 0.000 2.277 254 I HA -0.200 3.970 4.170 0.001 0.000 0.243 254 I C 1.944 177.991 176.117 -0.116 0.000 1.094 254 I CA 1.444 62.709 61.300 -0.058 0.000 1.393 254 I CB -0.444 37.529 38.000 -0.045 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.626 119.508 120.300 -0.276 0.000 2.397 255 Y HA -0.010 4.541 4.550 0.001 0.000 0.292 255 Y C 1.674 177.257 175.900 -0.528 0.000 1.115 255 Y CA 1.108 58.939 58.100 -0.448 0.000 1.208 255 Y CB 0.097 38.097 38.460 -0.767 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.052 117.886 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.951 4.527 0.001 0.000 0.314 256 F C 1.686 177.101 175.800 -0.641 0.000 1.094 256 F CA 0.044 57.923 58.000 -0.203 0.000 1.217 256 F CB 0.071 39.051 39.000 -0.034 0.000 1.056 256 F HN -0.075 nan 8.300 nan 0.000 0.577 257 G N 1.443 109.760 108.800 -0.803 0.000 2.176 257 G HA2 -0.242 3.718 3.960 0.001 0.000 0.252 257 G HA3 -0.242 3.718 3.960 0.001 0.000 0.252 257 G C -0.098 174.651 174.900 -0.252 0.000 1.024 257 G CA 0.406 45.114 45.100 -0.653 0.000 0.755 257 G HN 0.541 nan 8.290 nan 0.000 0.507 258 E N -1.378 118.709 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.899 4.350 0.001 0.000 0.280 258 E C -0.900 175.610 176.600 -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 1.634 121.830 120.300 -0.174 0.000 2.457 259 Y HA 0.178 4.728 4.550 0.001 0.000 0.341 259 Y C -1.692 174.140 175.900 -0.112 0.000 1.240 259 Y CA -1.571 56.337 58.100 -0.319 0.000 1.437 259 Y CB 0.370 38.463 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 0.315 177.611 177.300 -0.006 0.000 1.199 260 P CA -0.073 63.055 63.100 0.047 0.000 0.763 260 P CB 1.061 32.690 31.700 -0.119 0.000 0.790 261 K N 3.586 124.040 120.400 0.090 0.000 2.034 261 K HA -0.179 4.141 4.320 0.001 0.000 0.214 261 K C 1.898 178.579 176.600 0.136 0.000 1.051 261 K CA 1.886 58.248 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 -0.261 119.759 119.950 0.117 0.000 2.202 262 F HA -0.163 4.364 4.527 0.001 0.000 0.301 262 F C 1.961 177.830 175.800 0.115 0.000 1.082 262 F CA 0.893 58.948 58.000 0.091 0.000 1.313 262 F CB -0.661 38.358 39.000 0.032 0.000 1.024 262 F HN -0.130 nan 8.300 nan 0.000 0.495 263 M N 0.675 119.965 119.600 -0.517 0.000 2.236 263 M HA 0.026 4.507 4.480 0.001 0.000 0.266 263 M C 2.351 178.686 176.300 0.057 0.000 1.070 263 M CA 1.081 56.198 55.300 -0.306 0.000 1.137 263 M CB -1.227 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 4.068 4.340 0.001 0.000 0.210 264 L C 2.070 179.067 176.870 0.213 0.000 1.073 264 L CA 1.248 56.275 54.840 0.311 0.000 0.748 264 L CB -0.737 41.459 42.059 0.227 0.000 0.891 264 L HN 0.265 nan 8.230 nan 0.000 0.431 265 D N -0.958 119.540 120.400 0.163 0.000 2.144 265 D HA -0.250 4.391 4.640 0.001 0.000 0.199 265 D C 1.780 178.150 176.300 0.118 0.000 0.984 265 D CA 1.016 55.095 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 0.726 121.987 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.399 4.660 0.001 0.000 0.309 266 W C 1.778 178.237 176.519 -0.100 0.000 1.206 266 W CA 1.003 58.259 57.345 -0.148 0.000 1.284 266 W CB -0.404 28.861 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.907 121.280 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.356 4.550 0.001 0.000 0.290 267 Y C 2.581 178.509 175.900 0.045 0.000 1.137 267 Y CA 1.908 60.051 58.100 0.072 0.000 1.163 267 Y CB -1.298 37.185 38.460 0.040 0.000 0.988 267 Y HN 0.116 nan 8.280 nan 0.000 0.518 268 E N 0.287 120.593 120.200 0.177 0.000 2.085 268 E HA -0.264 4.087 4.350 0.001 0.000 0.194 268 E C 2.162 178.746 176.600 -0.026 0.000 0.994 268 E CA 1.206 57.646 56.400 0.067 0.000 0.801 268 E CB -0.306 29.431 29.700 0.061 0.000 0.743 268 E HN 0.464 nan 8.360 nan 0.000 0.453 269 N N 0.273 118.924 118.700 -0.082 0.000 2.289 269 N HA -0.141 4.600 4.740 0.001 0.000 0.184 269 N C 1.696 177.099 175.510 -0.179 0.000 1.016 269 N CA 0.651 53.607 53.050 -0.157 0.000 0.872 269 N CB 0.047 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 -0.528 120.610 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 4.340 0.001 0.000 0.225 270 L C 1.079 177.807 176.870 -0.237 0.000 1.119 270 L CA 0.402 55.192 54.840 -0.083 0.000 0.871 270 L CB 0.134 42.281 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.440 108.215 108.800 -0.241 0.000 2.203 271 G HA2 -0.273 3.688 3.960 0.001 0.000 0.231 271 G HA3 -0.273 3.688 3.960 0.001 0.000 0.231 271 G C -0.519 174.028 174.900 -0.589 0.000 1.058 271 G CA -0.523 44.342 45.100 -0.391 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.562 119.719 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.275 4.550 0.001 0.000 0.344 272 Y C 0.398 176.266 175.900 -0.053 0.000 0.969 272 Y CA -0.971 57.085 58.100 -0.072 0.000 1.052 272 Y CB 2.210 40.591 38.460 -0.132 0.000 1.215 272 Y HN 0.139 nan 8.280 nan 0.000 0.451 273 K N 3.488 123.924 120.400 0.060 0.000 2.523 273 K HA 0.401 4.722 4.320 0.001 0.000 0.257 273 K C -3.100 173.464 176.600 -0.060 0.000 0.932 273 K CA -2.141 54.154 56.287 0.014 0.000 0.812 273 K CB 2.629 35.131 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 -1.233 61.731 63.100 -0.228 0.000 0.771 274 P CB 0.109 31.563 31.700 -0.411 0.000 0.864 275 P HA 0.148 nan 4.420 nan 0.000 0.238 275 P C 0.089 177.277 177.300 -0.187 0.000 1.729 275 P CA 0.091 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.488 31.231 31.700 0.032 0.000 1.980 276 I N 1.687 122.090 120.570 -0.278 0.000 2.421 276 I HA 0.060 4.231 4.170 0.001 0.000 0.291 276 I C 0.753 176.916 176.117 0.077 0.000 1.089 276 I CA -0.367 60.854 61.300 -0.132 0.000 1.354 276 I CB 0.779 38.735 38.000 -0.073 0.000 1.413 276 I HN -0.062 nan 8.210 nan 0.000 0.513 277 V N 5.659 125.691 119.914 0.197 0.000 2.509 277 V HA 0.052 4.172 4.120 0.001 0.000 0.284 277 V C 0.291 176.456 176.094 0.118 0.000 1.047 277 V CA -0.586 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 3.318 123.766 120.400 0.080 0.000 2.581 278 D HA 0.314 4.955 4.640 0.001 0.000 0.238 278 D C 1.109 177.450 176.300 0.068 0.000 1.145 278 D CA 2.124 56.164 54.000 0.066 0.000 0.866 278 D CB 0.389 41.218 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.547 112.387 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.659 3.960 0.001 0.000 0.225 279 G HA3 -0.302 3.659 3.960 0.001 0.000 0.225 279 G C 1.134 176.075 174.900 0.068 0.000 1.003 279 G CA 0.382 45.517 45.100 0.060 0.000 0.622 279 G HN 0.560 nan 8.290 nan 0.000 0.507 280 D N 0.774 121.232 120.400 0.098 0.000 2.106 280 D HA -0.096 4.545 4.640 0.001 0.000 0.191 280 D C 2.703 179.047 176.300 0.073 0.000 0.997 280 D CA 1.678 55.741 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 0.450 120.098 119.600 0.080 0.000 2.202 281 M HA -0.124 4.356 4.480 0.001 0.000 0.262 281 M C 1.864 178.191 176.300 0.046 0.000 1.063 281 M CA 1.263 56.573 55.300 0.017 0.000 1.097 281 M CB -1.016 31.582 32.600 -0.004 0.000 1.382 281 M HN -0.018 nan 8.290 nan 0.000 0.413 282 E N 0.300 120.540 120.200 0.067 0.000 2.152 282 E HA 0.007 4.358 4.350 0.001 0.000 0.192 282 E C 2.211 178.846 176.600 0.059 0.000 0.983 282 E CA 0.695 57.146 56.400 0.084 0.000 0.818 282 E CB -0.368 29.367 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 0.040 0.000 2.093 283 L HA -0.082 4.258 4.340 0.001 0.000 0.208 283 L C 2.133 179.013 176.870 0.017 0.000 1.085 283 L CA 0.928 55.781 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 0.001 0.000 0.251 284 I C 1.438 177.597 176.117 0.070 0.000 1.139 284 I CA 0.477 61.794 61.300 0.030 0.000 1.438 284 I CB -0.364 37.610 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.517 122.552 119.070 -0.058 0.000 3.775 285 H HA 0.142 4.699 4.556 0.001 0.000 0.200 285 H C -0.359 174.918 175.328 -0.083 0.000 1.655 285 H CA 0.031 56.037 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 1.959 121.753 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.668 4.340 0.001 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 1.682 30.350 28.738 -0.118 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 -0.354 176.820 177.300 -0.210 0.000 1.195 287 P CA 0.317 63.281 63.100 -0.227 0.000 0.762 287 P CB 0.229 31.834 31.700 -0.157 0.000 0.799 288 I N -0.668 119.734 120.570 -0.280 0.000 2.648 288 I HA 0.419 4.589 4.170 0.001 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 2.029 39.893 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.050 123.384 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.723 4.640 0.001 0.000 0.208 289 D C -0.084 176.361 176.300 0.242 0.000 0.962 289 D CA 1.505 55.552 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 -1.250 118.771 119.950 0.118 0.000 2.773 290 F HA 0.493 5.021 4.527 0.001 0.000 0.314 290 F C -1.951 173.949 175.800 0.167 0.000 1.160 290 F CA -1.407 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 1.513 122.303 120.570 0.368 0.000 2.436 291 I HA 0.577 4.747 4.170 0.001 0.000 0.289 291 I C 0.048 176.406 176.117 0.402 0.000 1.010 291 I CA -1.105 60.330 61.300 0.224 0.000 1.098 291 I CB 2.007 40.046 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.341 116.357 108.800 0.360 0.000 2.350 292 G HA2 0.486 4.447 3.960 0.001 0.000 0.306 292 G HA3 0.486 4.447 3.960 0.001 0.000 0.306 292 G C -0.321 174.676 174.900 0.161 0.000 1.094 292 G CA -0.334 44.957 45.100 0.318 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 4.358 4.170 0.001 0.000 0.291 293 I C -0.535 175.631 176.117 0.081 0.000 1.019 293 I CA -0.920 60.444 61.300 0.106 0.000 1.302 293 I CB 1.125 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 6.978 125.728 118.700 0.084 0.000 2.501 294 N HA 0.240 4.981 4.740 0.001 0.000 0.245 294 N C -1.010 174.546 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.032 0.000 0.941 294 N CB 1.278 39.800 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.779 121.984 120.300 -0.158 0.000 2.446 295 Y HA 0.405 4.956 4.550 0.001 0.000 0.345 295 Y C -0.489 175.273 175.900 -0.229 0.000 0.984 295 Y CA -0.451 57.614 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 0.980 120.892 120.300 -0.646 0.000 2.589 296 Y HA 0.258 4.809 4.550 0.001 0.000 0.274 296 Y C 0.572 176.298 175.900 -0.290 0.000 1.177 296 Y CA 0.487 58.473 58.100 -0.189 0.000 1.123 296 Y CB 1.050 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 0.001 0.000 0.306 297 T C -1.677 173.020 174.700 -0.005 0.000 1.485 297 T CA 0.025 62.063 62.100 -0.102 0.000 0.997 297 T CB 1.098 70.020 68.868 0.091 0.000 1.504 297 T HN 0.182 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 0.001 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 64.957 63.200 0.596 0.000 1.130 298 S HN 1.356 nan 8.310 nan 0.000 0.467 299 S N 0.485 116.137 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 0.001 0.000 0.316 299 S C -0.708 173.759 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.163 58.200 -0.148 0.000 0.911 299 S CB 1.287 64.412 63.200 -0.124 0.000 1.276 299 S HN 0.984 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 0.001 0.000 0.309 300 M C -1.965 174.251 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.838 55.300 -0.136 0.000 0.915 300 M CB 0.472 33.039 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.365 121.976 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.469 4.740 0.001 0.000 0.288 301 N C -1.285 174.167 175.510 -0.096 0.000 1.186 301 N CA -0.701 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.433 39.803 38.487 -0.195 0.000 1.219 301 N HN 0.651 nan 8.380 nan 0.000 0.525 302 R N -0.672 119.764 120.500 -0.107 0.000 2.707 302 R HA 0.390 4.731 4.340 0.001 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 2.379 122.630 120.300 -0.081 0.000 2.511 303 Y HA 0.251 4.801 4.550 0.001 0.000 0.332 303 Y C -0.770 175.098 175.900 -0.054 0.000 1.177 303 Y CA 0.316 58.368 58.100 -0.079 0.000 1.422 303 Y CB 0.707 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 7.538 125.831 118.700 -0.679 0.000 2.699 304 N HA 0.240 4.981 4.740 0.001 0.000 0.271 304 N C -2.714 172.460 175.510 -0.561 0.000 1.216 304 N CA -1.603 51.112 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 0.066 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 0.640 63.562 63.100 -0.298 0.000 0.777 305 P CB 0.202 31.781 31.700 -0.202 0.000 0.794 306 G N -0.270 108.439 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.954 3.960 0.001 0.000 0.278 306 G HA3 -0.007 3.954 3.960 0.001 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 -0.434 119.735 120.200 -0.053 0.000 2.118 307 E HA -0.174 4.176 4.350 0.001 0.000 0.195 307 E C 2.764 179.333 176.600 -0.051 0.000 0.992 307 E CA 1.041 57.417 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 0.444 nan 8.360 nan 0.000 0.458 308 A N 1.053 123.832 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.198 4.320 0.001 0.000 0.220 308 A C 2.350 179.874 177.584 -0.100 0.000 1.164 308 A CA 1.670 53.659 52.037 -0.080 0.000 0.643 308 A CB -0.818 18.128 19.000 -0.089 0.000 0.806 308 A HN 0.364 nan 8.150 nan 0.000 0.451 309 G N -1.566 107.165 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 0.001 0.000 0.217 309 G HA3 0.393 4.353 3.960 0.001 0.000 0.217 309 G C 1.134 175.971 174.900 -0.104 0.000 1.138 309 G CA 0.693 45.712 45.100 -0.135 0.000 0.793 309 G HN 1.664 nan 8.290 nan 0.000 0.539 310 G N -0.184 108.579 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.686 3.960 0.001 0.000 0.226 310 G HA3 -0.274 3.686 3.960 0.001 0.000 0.226 310 G C 0.965 175.875 174.900 0.015 0.000 1.354 310 G CA 0.193 45.276 45.100 -0.028 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.352 119.272 119.600 0.040 0.000 2.149 311 M HA 0.038 4.519 4.480 0.001 0.000 0.261 311 M C 2.296 178.720 176.300 0.207 0.000 1.064 311 M CA 2.064 57.433 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 0.521 nan 8.290 nan 0.000 0.408 312 L N -0.163 120.990 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.396 4.340 0.001 0.000 0.228 312 L C 0.740 177.456 176.870 -0.256 0.000 1.133 312 L CA -0.134 54.465 54.840 -0.400 0.000 0.880 312 L CB -0.261 41.299 42.059 -0.832 0.000 1.033 312 L HN 0.253 nan 8.230 nan 0.000 0.450 313 S N 0.248 115.958 115.700 0.018 0.000 3.614 313 S HA -0.188 4.282 4.470 0.001 0.000 0.360 313 S C 0.424 174.953 174.600 -0.119 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 0.776 116.360 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.861 4.470 0.001 0.000 0.262 314 S C -0.673 173.812 174.600 -0.192 0.000 1.229 314 S CA -0.627 57.451 58.200 -0.203 0.000 1.151 314 S CB 0.929 63.953 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.824 123.921 120.200 -0.172 0.000 2.229 315 E HA 0.577 4.928 4.350 0.001 0.000 0.283 315 E C -0.098 176.394 176.600 -0.181 0.000 1.030 315 E CA -0.515 55.785 56.400 -0.167 0.000 0.836 315 E CB 1.034 30.634 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.415 128.138 122.820 -0.162 0.000 2.363 316 A HA 0.445 4.766 4.320 0.001 0.000 0.270 316 A C -0.307 177.172 177.584 -0.174 0.000 1.121 316 A CA -0.402 51.539 52.037 -0.161 0.000 0.800 316 A CB 0.335 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 4.369 4.170 0.001 0.000 0.289 317 I C 0.633 176.680 176.117 -0.117 0.000 1.010 317 I CA -0.449 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.978 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 5.800 121.460 115.700 -0.067 0.000 2.546 318 S HA 0.116 4.586 4.470 0.001 0.000 0.290 318 S C 1.056 175.668 174.600 0.020 0.000 1.290 318 S CA 0.060 58.254 58.200 -0.010 0.000 1.069 318 S CB 0.382 63.586 63.200 0.008 0.000 0.846 318 S HN 0.616 nan 8.310 nan 0.000 0.495 319 M N 4.320 123.948 119.600 0.046 0.000 2.556 319 M HA 0.179 4.660 4.480 0.001 0.000 0.245 319 M C 1.772 178.129 176.300 0.094 0.000 1.128 319 M CA 0.651 55.999 55.300 0.081 0.000 1.069 319 M CB -0.273 32.385 32.600 0.096 0.000 1.469 319 M HN 0.986 nan 8.290 nan 0.000 0.494 320 G N 1.257 110.107 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 320 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 320 G C 0.260 175.222 174.900 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 0.686 123.582 122.820 0.127 0.000 2.346 321 A HA 0.680 5.001 4.320 0.001 0.000 0.252 321 A C -0.762 176.916 177.584 0.156 0.000 1.089 321 A CA -0.349 51.781 52.037 0.156 0.000 0.797 321 A CB 0.246 19.371 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 -0.883 176.537 177.300 0.201 0.000 1.209 322 P CA 0.170 63.371 63.100 0.169 0.000 0.776 322 P CB 0.581 32.386 31.700 0.175 0.000 0.876 323 K N 0.310 120.816 120.400 0.177 0.000 2.340 323 K HA 0.465 4.786 4.320 0.001 0.000 0.244 323 K C 0.524 177.196 176.600 0.121 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 -2.116 112.423 114.554 -0.025 0.000 2.788 324 T HA 0.090 4.440 4.350 0.001 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 -0.370 0.000 0.972 324 T CB 0.458 68.888 68.868 -0.731 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.357 119.808 120.400 -0.393 0.000 2.351 325 D HA -0.004 4.637 4.640 0.001 0.000 0.216 325 D C 1.367 177.495 176.300 -0.287 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 -0.956 119.317 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.262 4.170 0.001 0.000 0.326 326 I C 1.054 176.940 176.117 -0.385 0.000 1.283 326 I CA 0.434 61.419 61.300 -0.525 0.000 1.161 326 I CB 0.216 37.667 38.000 -0.915 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.208 108.866 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 0.001 0.000 0.231 327 G HA3 -0.235 3.725 3.960 0.001 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 1.928 123.226 121.300 -0.003 0.000 2.351 328 W HA 0.629 5.291 4.660 0.003 0.000 0.311 328 W C 0.631 177.200 176.519 0.084 0.000 1.168 328 W CA -1.749 55.617 57.345 0.035 0.000 1.200 328 W CB 0.252 29.729 29.460 0.029 0.000 1.221 328 W HN 0.191 nan 8.180 nan 0.000 0.519 329 E N 2.456 122.854 120.200 0.330 0.000 2.398 329 E HA 0.088 4.439 4.350 0.001 0.000 0.263 329 E C -0.070 176.758 176.600 0.380 0.000 1.046 329 E CA -0.262 56.311 56.400 0.289 0.000 0.908 329 E CB 0.939 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 3.309 124.116 120.570 0.394 0.000 2.301 330 I HA 0.073 4.243 4.170 0.001 0.000 0.292 330 I C -0.560 175.836 176.117 0.465 0.000 1.046 330 I CA -0.129 61.464 61.300 0.487 0.000 1.282 330 I CB -0.366 37.906 38.000 0.453 0.000 1.409 330 I HN 0.534 nan 8.210 nan 0.000 0.484 331 Y N 5.927 126.442 120.300 0.358 0.000 2.592 331 Y HA 0.514 5.064 4.550 0.001 0.000 0.354 331 Y C 1.010 177.071 175.900 0.268 0.000 1.063 331 Y CA -0.640 57.628 58.100 0.280 0.000 1.205 331 Y CB 1.266 39.909 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.739 124.474 122.820 -0.143 0.000 1.948 332 A HA -0.227 4.094 4.320 0.001 0.000 0.220 332 A C 1.999 179.337 177.584 -0.409 0.000 1.177 332 A CA 2.146 53.833 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 -0.734 119.176 120.200 -0.484 0.000 2.265 333 E HA -0.099 4.252 4.350 0.001 0.000 0.196 333 E C 1.931 178.421 176.600 -0.184 0.000 0.996 333 E CA 0.739 56.917 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 0.913 109.687 108.800 -0.043 0.000 2.448 334 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 334 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 334 G C 1.463 175.947 174.900 -0.692 0.000 1.127 334 G CA 0.297 45.443 45.100 0.077 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.825 119.867 121.223 -0.886 0.000 1.994 335 L HA -0.088 4.252 4.340 0.001 0.000 0.208 335 L C 2.584 179.185 176.870 -0.448 0.000 1.071 335 L CA 1.821 56.122 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.478 42.059 -0.392 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 4.230 4.550 0.001 0.000 0.284 336 Y C 2.252 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.039 59.991 58.100 -0.246 0.000 1.149 336 Y CB -0.367 37.984 38.460 -0.181 0.000 0.976 336 Y HN 0.313 nan 8.280 nan 0.000 0.505 337 D N 0.237 120.377 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.453 4.640 0.001 0.000 0.196 337 D C 2.167 177.880 176.300 -0.979 0.000 0.992 337 D CA 1.511 55.160 54.000 -0.585 0.000 0.833 337 D CB -0.598 40.003 40.800 -0.332 0.000 0.954 337 D HN 0.417 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 4.267 4.340 0.001 0.000 0.207 338 L C 2.170 178.803 176.870 -0.395 0.000 1.078 338 L CA 1.336 55.608 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 -0.947 120.065 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.143 4.340 0.001 0.000 0.208 339 L C 2.748 179.495 176.870 -0.204 0.000 1.077 339 L CA 1.251 55.974 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 0.259 nan 8.230 nan 0.000 0.432 340 R N -0.281 119.995 120.500 -0.374 0.000 2.081 340 R HA -0.237 4.104 4.340 0.001 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 -0.331 0.000 0.960 340 R CB -0.908 29.051 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.455 120.627 120.300 -0.214 0.000 2.097 341 Y HA -0.214 4.337 4.550 0.001 0.000 0.282 341 Y C 2.020 177.933 175.900 0.022 0.000 1.152 341 Y CA 2.567 60.641 58.100 -0.042 0.000 1.136 341 Y CB -0.578 37.909 38.460 0.044 0.000 0.975 341 Y HN 0.106 nan 8.280 nan 0.000 0.498 342 T N 0.690 115.354 114.554 0.183 0.000 2.746 342 T HA -0.197 4.153 4.350 0.001 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 1.985 124.810 122.820 0.008 0.000 1.902 343 A HA -0.142 4.178 4.320 0.001 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.658 53.685 52.037 -0.016 0.000 0.623 343 A CB -0.549 18.428 19.000 -0.037 0.000 0.818 343 A HN 0.354 nan 8.150 nan 0.000 0.443 344 D N -0.479 119.851 120.400 -0.116 0.000 2.084 344 D HA -0.130 4.511 4.640 0.001 0.000 0.196 344 D C 1.927 178.097 176.300 -0.216 0.000 0.985 344 D CA 1.617 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 0.554 nan 8.370 nan 0.000 0.456 345 K N -0.218 119.945 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.194 4.320 0.001 0.000 0.206 345 K C 1.048 177.337 176.600 -0.518 0.000 1.050 345 K CA 0.957 56.901 56.287 -0.571 0.000 0.935 345 K CB -0.041 31.870 32.500 -0.982 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.071 120.151 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 0.001 0.000 0.294 346 Y C 0.871 176.701 175.900 -0.117 0.000 1.170 346 Y CA 0.059 58.003 58.100 -0.260 0.000 1.265 346 Y CB 0.659 38.678 38.460 -0.735 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.333 110.158 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.573 3.960 0.001 0.000 0.257 347 G HA3 -0.387 3.573 3.960 0.001 0.000 0.257 347 G C 0.229 175.168 174.900 0.065 0.000 1.042 347 G CA 0.208 45.350 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 4.611 4.740 0.001 0.000 0.258 348 N C -1.016 174.528 175.510 0.057 0.000 1.016 348 N CA 1.325 54.396 53.050 0.036 0.000 0.747 348 N CB -0.218 38.283 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 -0.297 177.041 177.300 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 0.952 115.545 114.554 0.065 0.000 2.888 350 T HA 0.256 4.606 4.350 0.001 0.000 0.301 350 T C 0.255 174.914 174.700 -0.069 0.000 1.001 350 T CA 0.306 62.379 62.100 -0.045 0.000 1.147 350 T CB -0.454 68.385 68.868 -0.049 0.000 0.931 350 T HN 0.162 nan 8.240 nan 0.000 0.541 351 L N 3.473 124.579 121.223 -0.196 0.000 2.362 351 L HA 0.583 4.924 4.340 0.001 0.000 0.271 351 L C -1.189 175.505 176.870 -0.294 0.000 1.002 351 L CA -1.102 53.669 54.840 -0.115 0.000 0.818 351 L CB 1.570 43.623 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.411 122.743 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.958 4.550 0.001 0.000 0.336 352 Y C 0.031 175.899 175.900 -0.052 0.000 0.979 352 Y CA -0.672 57.384 58.100 -0.074 0.000 1.080 352 Y CB 1.919 40.244 38.460 -0.225 0.000 1.190 352 Y HN 0.363 nan 8.280 nan 0.000 0.446 353 I N 3.931 124.569 120.570 0.114 0.000 2.357 353 I HA 0.008 4.178 4.170 0.001 0.000 0.300 353 I C 0.991 177.045 176.117 -0.106 0.000 1.159 353 I CA 0.205 61.533 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 1.332 115.832 114.554 -0.091 0.000 3.118 354 T HA 0.116 4.467 4.350 0.001 0.000 0.260 354 T C 0.555 175.190 174.700 -0.107 0.000 1.139 354 T CA 0.449 62.442 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 0.498 4.849 4.350 0.001 0.000 0.293 355 E C -1.732 174.704 176.600 -0.273 0.000 0.930 355 E CA -0.747 55.606 56.400 -0.077 0.000 0.793 355 E CB 1.594 31.257 29.700 -0.062 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.551 120.133 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.252 4.740 0.001 0.000 0.244 356 N C -1.474 174.158 175.510 0.204 0.000 1.106 356 N CA -0.122 52.826 53.050 -0.171 0.000 1.018 356 N CB 1.690 40.212 38.487 0.058 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.741 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.775 3.960 0.001 0.000 0.293 357 G HA3 0.814 4.775 3.960 0.001 0.000 0.293 357 G C -1.831 173.168 174.900 0.167 0.000 1.402 357 G CA -0.136 45.247 45.100 0.471 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.358 121.319 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.966 4.320 0.001 0.000 0.310 358 A C -0.412 176.587 177.584 -0.974 0.000 1.075 358 A CA -0.321 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 2.542 120.958 119.300 -1.474 0.000 2.225 359 C HA 0.750 5.211 4.460 0.001 0.000 0.328 359 C C -1.501 172.852 174.990 -1.061 0.000 1.187 359 C CA -0.403 57.690 59.018 -1.541 0.000 1.665 359 C CB -2.055 24.654 27.740 -1.717 0.000 2.253 359 C HN 0.547 nan 8.230 nan 0.000 0.497 360 Y N 5.377 125.438 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.928 4.550 0.002 0.000 0.328 360 Y C 0.800 176.616 175.900 -0.140 0.000 0.992 360 Y CA -0.812 57.156 58.100 -0.220 0.000 1.151 360 Y CB 0.936 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 2.024 120.757 118.700 0.055 0.000 2.471 361 N HA -0.012 4.729 4.740 0.001 0.000 0.205 361 N C -0.899 174.656 175.510 0.076 0.000 1.251 361 N CA 0.162 53.241 53.050 0.048 0.000 0.843 361 N CB -0.260 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 0.117 120.565 120.400 0.079 0.000 2.493 362 D HA 0.208 4.848 4.640 0.001 0.000 0.240 362 D C 1.127 177.468 176.300 0.068 0.000 1.142 362 D CA 0.554 54.584 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 0.891 109.698 108.800 0.012 0.000 2.938 363 G HA2 0.515 4.476 3.960 0.001 0.000 0.258 363 G HA3 0.515 4.476 3.960 0.001 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 0.908 121.915 121.223 -0.360 0.000 2.410 364 L HA 0.313 4.654 4.340 0.001 0.000 0.273 364 L C 0.943 177.717 176.870 -0.160 0.000 1.152 364 L CA 0.367 55.027 54.840 -0.299 0.000 0.855 364 L CB 1.175 43.046 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.745 118.364 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.832 4.470 0.001 0.000 0.270 365 S C 1.401 175.979 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.414 58.200 -0.041 0.000 0.988 365 S CB 0.728 63.962 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 0.001 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 -0.455 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 0.630 121.046 120.400 0.027 0.000 2.178 367 D HA -0.170 4.471 4.640 0.001 0.000 0.201 367 D C 1.682 177.982 176.300 0.000 0.000 0.980 367 D CA 1.512 55.546 54.000 0.056 0.000 0.842 367 D CB 0.324 41.243 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.391 109.161 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.726 3.960 0.001 0.000 0.224 368 G HA3 -0.235 3.726 3.960 0.001 0.000 0.224 368 G C 0.427 175.253 174.900 -0.124 0.000 0.990 368 G CA 0.160 45.214 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.828 119.562 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.093 4.340 0.001 0.000 0.264 369 R C -0.771 175.244 176.300 -0.476 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.144 31.297 30.300 -0.244 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.357 122.701 120.570 -0.376 0.000 2.330 370 I HA 0.163 4.334 4.170 0.001 0.000 0.286 370 I C -0.172 175.790 176.117 -0.259 0.000 1.025 370 I CA -0.264 60.855 61.300 -0.301 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 5.286 124.353 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 -0.001 0.000 0.238 371 H C -0.255 175.055 175.328 -0.030 0.000 1.847 371 H CA -0.395 55.652 56.048 -0.002 0.000 1.368 371 H CB -0.469 29.287 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.086 121.514 120.400 0.046 0.000 2.845 372 D HA -0.039 4.602 4.640 0.001 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 41.338 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 0.001 0.000 0.205 373 Q C 1.677 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.099 56.828 55.803 -0.124 0.000 0.862 373 Q CB -0.023 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 -0.359 119.949 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 0.001 0.000 0.235 374 R C 2.345 178.444 176.300 -0.335 0.000 1.127 374 R CA 1.317 57.106 56.100 -0.518 0.000 0.968 374 R CB -0.186 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 0.697 121.083 120.500 -0.190 0.000 2.090 375 R HA -0.022 4.319 4.340 0.001 0.000 0.228 375 R C 2.078 178.386 176.300 0.012 0.000 1.110 375 R CA 1.144 57.330 56.100 0.143 0.000 0.973 375 R CB -0.090 30.304 30.300 0.157 0.000 0.869 375 R HN 0.178 nan 8.270 nan 0.000 0.440 376 I N 1.131 121.575 120.570 -0.210 0.000 2.179 376 I HA -0.297 3.873 4.170 0.001 0.000 0.242 376 I C 1.578 177.366 176.117 -0.549 0.000 1.088 376 I CA 1.349 62.267 61.300 -0.636 0.000 1.357 376 I CB -0.366 37.203 38.000 -0.718 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.110 120.364 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.400 4.640 0.001 0.000 0.197 377 D C 1.913 178.248 176.300 0.058 0.000 0.987 377 D CA 1.438 55.381 54.000 -0.096 0.000 0.829 377 D CB -0.467 40.312 40.800 -0.035 0.000 0.961 377 D HN 0.375 nan 8.370 nan 0.000 0.460 378 Y N 1.599 121.937 120.300 0.064 0.000 2.114 378 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 378 Y C 2.299 178.365 175.900 0.277 0.000 1.143 378 Y CA 1.421 59.662 58.100 0.235 0.000 1.135 378 Y CB -0.491 38.143 38.460 0.289 0.000 0.980 378 Y HN -0.113 nan 8.280 nan 0.000 0.499 379 L N -0.082 121.353 121.223 0.353 0.000 2.012 379 L HA -0.277 4.064 4.340 0.001 0.000 0.210 379 L C 2.835 179.871 176.870 0.275 0.000 1.073 379 L CA 1.302 56.337 54.840 0.325 0.000 0.748 379 L CB -1.194 41.055 42.059 0.317 0.000 0.891 379 L HN 0.384 nan 8.230 nan 0.000 0.431 380 A N -0.111 122.785 122.820 0.126 0.000 1.883 380 A HA -0.266 4.054 4.320 0.001 0.000 0.217 380 A C 2.327 179.981 177.584 0.117 0.000 1.186 380 A CA 2.069 54.250 52.037 0.240 0.000 0.624 380 A CB -0.552 18.518 19.000 0.117 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.722 117.905 119.600 0.045 0.000 2.108 381 M HA -0.192 4.288 4.480 0.001 0.000 0.261 381 M C 2.126 178.340 176.300 -0.143 0.000 1.066 381 M CA 1.896 57.154 55.300 -0.071 0.000 1.107 381 M CB -0.547 31.991 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.213 118.807 119.070 -0.084 0.000 2.428 382 H HA 0.048 4.604 4.556 0.001 0.000 0.296 382 H C 1.914 177.278 175.328 0.061 0.000 1.062 382 H CA 1.091 57.131 56.048 -0.015 0.000 1.350 382 H CB -0.101 29.668 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.191 121.141 121.223 0.181 0.000 2.217 383 L HA -0.090 4.250 4.340 0.001 0.000 0.211 383 L C 1.838 178.824 176.870 0.193 0.000 1.107 383 L CA 0.728 55.698 54.840 0.217 0.000 0.783 383 L CB -0.186 42.028 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.726 119.827 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.929 4.170 0.001 0.000 0.248 384 I C 2.500 178.525 176.117 -0.153 0.000 1.117 384 I CA 0.872 62.011 61.300 -0.269 0.000 1.404 384 I CB -0.151 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 0.480 120.220 119.800 -0.100 0.000 2.172 385 Q HA -0.044 4.297 4.340 0.001 0.000 0.200 385 Q C 2.411 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.486 57.245 55.803 -0.074 0.000 0.855 385 Q CB -0.343 28.333 28.738 -0.104 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.508 123.384 122.820 0.093 0.000 1.898 386 A HA -0.149 4.171 4.320 0.001 0.000 0.216 386 A C 2.377 179.966 177.584 0.009 0.000 1.181 386 A CA 1.854 53.996 52.037 0.175 0.000 0.620 386 A CB -0.659 18.560 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.768 114.800 115.700 -0.221 0.000 2.382 387 S HA -0.192 4.278 4.470 0.001 0.000 0.228 387 S C 2.211 176.665 174.600 -0.244 0.000 1.027 387 S CA 1.472 59.332 58.200 -0.567 0.000 0.991 387 S CB -0.402 62.388 63.200 -0.684 0.000 0.823 387 S HN 0.609 nan 8.310 nan 0.000 0.469 388 R N 0.506 120.927 120.500 -0.131 0.000 2.083 388 R HA -0.071 4.270 4.340 0.001 0.000 0.237 388 R C 2.374 178.685 176.300 0.018 0.000 1.137 388 R CA 1.489 57.529 56.100 -0.100 0.000 0.951 388 R CB -0.725 29.457 30.300 -0.196 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.097 123.994 122.820 0.129 0.000 1.902 389 A HA -0.147 4.173 4.320 0.001 0.000 0.217 389 A C 2.173 179.806 177.584 0.081 0.000 1.181 389 A CA 1.512 53.665 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 -0.429 120.150 120.570 0.016 0.000 2.226 390 I HA -0.197 3.973 4.170 0.001 0.000 0.245 390 I C 2.300 178.406 176.117 -0.019 0.000 1.100 390 I CA 1.177 62.472 61.300 -0.007 0.000 1.374 390 I CB -0.367 37.587 38.000 -0.077 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.307 120.480 120.200 -0.046 0.000 2.204 391 E HA -0.233 4.118 4.350 0.001 0.000 0.194 391 E C 1.018 177.619 176.600 0.000 0.000 0.989 391 E CA 1.021 57.397 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 -0.609 119.817 120.400 0.042 0.000 2.325 392 D HA 0.078 4.719 4.640 0.001 0.000 0.234 392 D C 0.925 177.258 176.300 0.056 0.000 1.122 392 D CA 0.542 54.590 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 0.402 109.222 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 393 G HA3 -0.302 3.658 3.960 0.001 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.263 45.379 45.100 0.026 0.000 0.642 393 G HN 0.425 nan 8.290 nan 0.000 0.536 394 I N 0.907 121.494 120.570 0.028 0.000 2.529 394 I HA 0.121 4.291 4.170 0.001 0.000 0.284 394 I C 0.412 176.548 176.117 0.032 0.000 1.082 394 I CA -0.565 60.746 61.300 0.018 0.000 1.406 394 I CB 0.606 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 5.951 124.665 118.700 0.022 0.000 3.193 395 N HA 0.096 4.836 4.740 0.001 0.000 0.312 395 N C -0.591 174.920 175.510 0.002 0.000 1.261 395 N CA -0.150 52.910 53.050 0.017 0.000 1.208 395 N CB -0.090 38.400 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.603 122.863 121.223 0.063 0.000 2.283 396 L HA 0.188 4.529 4.340 0.001 0.000 0.287 396 L C 0.988 177.952 176.870 0.157 0.000 1.073 396 L CA 0.189 55.093 54.840 0.107 0.000 0.822 396 L CB 0.696 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 3.760 124.101 120.400 -0.098 0.000 2.367 397 K HA 0.489 4.809 4.320 0.001 0.000 0.194 397 K C 0.406 176.762 176.600 -0.406 0.000 1.027 397 K CA 0.404 56.605 56.287 -0.145 0.000 1.075 397 K CB 0.799 33.145 32.500 -0.257 0.000 0.845 397 K HN 0.735 nan 8.250 nan 0.000 0.529 398 G N 0.096 108.596 108.800 -0.500 0.000 2.547 398 G HA2 0.382 4.343 3.960 0.001 0.000 0.291 398 G HA3 0.382 4.343 3.960 0.001 0.000 0.291 398 G C -2.321 172.355 174.900 -0.373 0.000 1.471 398 G CA -0.642 43.928 45.100 -0.884 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.369 120.376 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.829 175.126 175.900 0.091 0.000 0.996 399 Y CA -1.158 56.933 58.100 -0.015 0.000 1.046 399 Y CB 2.116 40.699 38.460 0.205 0.000 1.226 399 Y HN 0.487 nan 8.280 nan 0.000 0.445 400 M N 6.266 125.624 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.720 4.480 0.001 0.000 0.286 400 M C -0.999 175.073 176.300 -0.379 0.000 0.907 400 M CA -0.817 54.353 55.300 -0.217 0.000 0.935 400 M CB 1.489 33.973 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.221 123.266 120.200 -0.259 0.000 2.384 401 E HA -0.004 4.347 4.350 0.001 0.000 0.266 401 E C -0.859 175.792 176.600 0.085 0.000 1.012 401 E CA -0.287 56.029 56.400 -0.139 0.000 0.901 401 E CB 0.886 30.549 29.700 -0.061 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.750 126.063 121.300 0.022 0.000 2.303 402 W HA 0.213 4.874 4.660 0.001 0.000 0.318 402 W C -0.533 176.088 176.519 0.170 0.000 1.362 402 W CA 0.336 57.753 57.345 0.120 0.000 1.234 402 W CB 0.358 29.970 29.460 0.253 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.263 119.283 115.700 -1.134 0.000 3.131 403 S HA -0.283 4.188 4.470 0.001 0.000 0.767 403 S C 0.281 174.681 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.769 58.200 -1.027 0.000 1.466 403 S CB -0.787 61.810 63.200 -1.006 0.000 1.035 403 S HN 0.754 nan 8.310 nan 0.000 0.730 404 L N 6.286 127.391 121.223 -0.196 0.000 2.093 404 L HA 0.321 4.662 4.340 0.001 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 -0.206 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 -2.352 117.198 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.936 4.480 0.001 0.000 0.290 405 M C -1.266 174.985 176.300 -0.083 0.000 1.244 405 M CA -0.957 54.297 55.300 -0.076 0.000 0.857 405 M CB 1.308 33.862 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.913 123.273 120.400 -0.067 0.000 2.472 406 D HA 0.274 4.915 4.640 0.001 0.000 0.237 406 D C -0.668 175.726 176.300 0.157 0.000 1.141 406 D CA 0.754 54.770 54.000 0.027 0.000 0.875 406 D CB 0.397 41.165 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.290 118.543 118.700 0.221 0.000 3.278 407 N HA 0.281 5.022 4.740 0.001 0.000 0.307 407 N C -1.212 174.368 175.510 0.117 0.000 1.551 407 N CA -0.926 52.260 53.050 0.227 0.000 0.794 407 N CB 0.092 38.585 38.487 0.010 0.000 1.770 407 N HN 0.218 nan 8.380 nan 0.000 0.612 408 F N 0.914 120.704 119.950 -0.266 0.000 2.490 408 F HA 0.243 4.770 4.527 0.001 0.000 0.357 408 F C 0.703 176.061 175.800 -0.735 0.000 1.166 408 F CA -0.381 57.129 58.000 -0.818 0.000 1.116 408 F CB 0.259 38.730 39.000 -0.883 0.000 1.171 408 F HN 0.579 nan 8.300 nan 0.000 0.576 409 E N 7.147 126.806 120.200 -0.903 0.000 2.515 409 E HA 0.141 4.491 4.350 0.001 0.000 0.315 409 E C -0.133 176.054 176.600 -0.689 0.000 1.523 409 E CA 0.087 56.109 56.400 -0.630 0.000 1.704 409 E CB -0.592 29.007 29.700 -0.169 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.579 121.278 121.300 -1.002 0.000 2.259 410 W HA -0.477 4.183 4.660 0.001 0.000 0.293 410 W C 1.895 178.134 176.519 -0.467 0.000 1.351 410 W CA 1.106 57.936 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.411 29.460 -0.569 0.000 0.892 410 W HN 0.305 nan 8.180 nan 0.000 0.520 411 A N -0.101 122.956 122.820 0.395 0.000 2.070 411 A HA -0.159 4.162 4.320 0.001 0.000 0.220 411 A C 1.633 179.310 177.584 0.155 0.000 1.159 411 A CA 1.995 54.286 52.037 0.424 0.000 0.656 411 A CB -0.592 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 -0.639 119.583 120.200 0.037 0.000 2.427 412 E HA 0.206 4.556 4.350 0.001 0.000 0.196 412 E C 1.443 177.946 176.600 -0.162 0.000 1.028 412 E CA 0.656 57.042 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 1.011 109.563 108.800 -0.414 0.000 2.539 413 G HA2 -0.346 3.615 3.960 0.001 0.000 0.256 413 G HA3 -0.346 3.615 3.960 0.001 0.000 0.256 413 G C 0.311 174.819 174.900 -0.654 0.000 1.233 413 G CA 0.256 45.038 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 0.327 4.878 4.550 0.001 0.000 0.270 414 Y C 2.805 178.640 175.900 -0.109 0.000 1.152 414 Y CA 1.172 59.064 58.100 -0.345 0.000 1.292 414 Y CB -0.119 37.877 38.460 -0.773 0.000 1.070 414 Y HN 0.684 nan 8.280 nan 0.000 0.528 415 G N 0.176 109.004 108.800 0.045 0.000 2.450 415 G HA2 -0.154 3.807 3.960 0.001 0.000 0.220 415 G HA3 -0.154 3.807 3.960 0.001 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 1.117 120.729 119.600 0.019 0.000 2.108 416 M HA 0.389 4.869 4.480 0.001 0.000 0.354 416 M C -0.294 176.051 176.300 0.074 0.000 1.229 416 M CA -0.156 55.141 55.300 -0.005 0.000 1.081 416 M CB 1.438 34.035 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 0.395 4.736 4.340 0.001 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 1.029 31.348 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 4.780 4.527 0.003 0.000 0.308 418 F C 1.532 177.295 175.800 -0.062 0.000 1.095 418 F CA -0.280 57.711 58.000 -0.016 0.000 1.244 418 F CB 0.927 39.991 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.048 108.896 108.800 0.079 0.000 2.537 419 G HA2 0.361 4.322 3.960 0.001 0.000 0.273 419 G HA3 0.361 4.322 3.960 0.001 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 0.009 0.000 0.881 419 G HN 0.171 nan 8.290 nan 0.000 0.535 420 L N -0.207 121.066 121.223 0.082 0.000 2.375 420 L HA 0.142 4.482 4.340 0.001 0.000 0.215 420 L C 0.267 177.210 176.870 0.123 0.000 1.108 420 L CA 0.302 55.241 54.840 0.165 0.000 0.830 420 L CB 0.070 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 0.001 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 1.400 33.134 31.823 -0.150 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 0.430 4.988 4.556 0.003 0.000 0.328 422 H C -1.224 173.973 175.328 -0.217 0.000 1.067 422 H CA 0.050 56.002 56.048 -0.159 0.000 1.447 422 H CB 1.549 31.224 29.762 -0.144 0.000 1.469 422 H HN 0.406 nan 8.280 nan 0.000 0.544 423 V N 6.600 126.051 119.914 -0.772 0.000 2.444 423 V HA 0.032 4.152 4.120 0.001 0.000 0.294 423 V C 0.248 175.739 176.094 -1.004 0.000 1.022 423 V CA -0.920 60.970 62.300 -0.685 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 3.811 123.911 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.776 4.640 0.001 0.000 0.237 424 D C 0.377 176.456 176.300 -0.369 0.000 1.190 424 D CA -0.185 53.618 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 0.536 nan 8.370 nan 0.000 0.491 425 Y N 1.949 122.143 120.300 -0.176 0.000 2.483 425 Y HA -0.128 4.422 4.550 0.001 0.000 0.291 425 Y C 1.928 177.721 175.900 -0.179 0.000 1.143 425 Y CA 0.538 58.487 58.100 -0.253 0.000 1.289 425 Y CB 0.050 38.258 38.460 -0.421 0.000 0.983 425 Y HN 0.403 nan 8.280 nan 0.000 0.556 426 D N -1.222 119.179 120.400 0.001 0.000 2.183 426 D HA -0.072 4.569 4.640 0.001 0.000 0.205 426 D C 2.034 178.322 176.300 -0.019 0.000 0.962 426 D CA 1.893 55.891 54.000 -0.003 0.000 0.849 426 D CB -0.270 40.535 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.045 112.488 114.554 -0.035 0.000 3.023 427 T HA 0.197 4.547 4.350 0.001 0.000 0.253 427 T C 1.385 176.056 174.700 -0.049 0.000 1.038 427 T CA -0.197 61.882 62.100 -0.035 0.000 0.962 427 T CB 0.217 69.066 68.868 -0.032 0.000 1.018 427 T HN 0.114 nan 8.240 nan 0.000 0.521 428 L N 0.307 121.484 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.194 4.340 0.001 0.000 0.424 428 L C -0.082 176.731 176.870 -0.093 0.000 1.152 428 L CA -0.214 54.572 54.840 -0.090 0.000 0.974 428 L CB -2.117 39.914 42.059 -0.047 0.000 2.012 428 L HN 0.265 nan 8.230 nan 0.000 0.922 429 V N 0.854 120.715 119.914 -0.088 0.000 2.555 429 V HA 0.192 4.313 4.120 0.001 0.000 0.286 429 V C 1.034 177.076 176.094 -0.086 0.000 1.044 429 V CA 0.039 62.295 62.300 -0.072 0.000 1.026 429 V CB 1.359 33.152 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.004 123.450 120.500 -0.089 0.000 2.294 430 R HA 0.622 4.962 4.340 0.001 0.000 0.319 430 R C -0.709 175.528 176.300 -0.105 0.000 0.984 430 R CA -0.425 55.611 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 4.396 118.898 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 0.001 0.000 0.291 431 T C -2.585 172.002 174.700 -0.188 0.000 0.998 431 T CA -1.776 60.253 62.100 -0.119 0.000 0.967 431 T CB 1.971 70.783 68.868 -0.094 0.000 0.954 431 T HN 0.238 nan 8.240 nan 0.000 0.441 432 P HA 0.186 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 -0.222 62.519 63.100 -0.598 0.000 0.765 432 P CB 0.562 31.588 31.700 -1.123 0.000 0.828 433 K N 2.153 122.447 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.438 4.320 0.001 0.000 0.240 433 K C 0.819 177.445 176.600 0.043 0.000 1.031 433 K CA -0.454 55.812 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 0.305 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 4.504 4.640 0.001 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 0.001 0.000 0.231 435 S C 1.998 176.823 174.600 0.375 0.000 1.022 435 S CA 0.361 58.733 58.200 0.287 0.000 0.983 435 S CB -0.804 62.508 63.200 0.187 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 2.075 436 F HA -0.105 4.423 4.527 0.001 0.000 0.297 436 F C 2.119 177.919 175.800 0.001 0.000 1.113 436 F CA 1.436 59.413 58.000 -0.039 0.000 1.218 436 F CB -0.564 38.237 39.000 -0.331 0.000 0.984 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.402 119.128 120.300 0.384 0.000 2.274 437 Y HA -0.216 4.333 4.550 -0.000 0.000 0.290 437 Y C 2.129 178.093 175.900 0.107 0.000 1.145 437 Y CA 1.317 59.539 58.100 0.203 0.000 1.203 437 Y CB -1.484 37.111 38.460 0.225 0.000 0.984 437 Y HN 0.392 nan 8.280 nan 0.000 0.533 438 W N -0.552 120.851 121.300 0.172 0.000 2.378 438 W HA -0.280 4.381 4.660 0.002 0.000 0.313 438 W C 2.361 178.898 176.519 0.030 0.000 1.197 438 W CA 1.742 59.142 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 2.084 122.362 120.300 -0.037 0.000 2.207 439 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 439 Y C 2.574 178.158 175.900 -0.528 0.000 1.156 439 Y CA 2.473 60.358 58.100 -0.359 0.000 1.182 439 Y CB -0.992 37.449 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 4.170 4.320 0.001 0.000 0.209 440 K C 2.326 178.611 176.600 -0.525 0.000 1.048 440 K CA 1.642 57.615 56.287 -0.524 0.000 0.927 440 K CB -0.759 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 0.407 108.928 108.800 -0.464 0.000 2.408 441 G HA2 -0.180 3.780 3.960 0.001 0.000 0.217 441 G HA3 -0.180 3.780 3.960 0.001 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 1.240 120.606 119.914 -0.913 0.000 2.343 442 V HA -0.148 3.973 4.120 0.001 0.000 0.247 442 V C 2.777 178.166 176.094 -1.174 0.000 1.051 442 V CA 1.481 63.162 62.300 -1.033 0.000 1.036 442 V CB -0.379 30.740 31.823 -1.174 0.000 0.654 442 V HN 0.396 nan 8.190 nan 0.000 0.451 443 I N -0.051 119.732 120.570 -1.312 0.000 2.226 443 I HA -0.233 3.938 4.170 0.001 0.000 0.245 443 I C 2.721 178.395 176.117 -0.738 0.000 1.100 443 I CA 1.792 62.276 61.300 -1.361 0.000 1.374 443 I CB -0.474 36.889 38.000 -1.062 0.000 1.057 443 I HN 0.335 nan 8.210 nan 0.000 0.413 444 S N 0.726 116.081 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.304 4.470 0.001 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 62.904 63.200 -0.316 0.000 0.867 444 S HN 0.305 nan 8.310 nan 0.000 0.449 445 R N -0.288 119.903 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.425 4.340 0.001 0.000 0.232 445 R C 1.907 177.970 176.300 -0.394 0.000 1.131 445 R CA 0.940 56.649 56.100 -0.652 0.000 0.955 445 R CB -0.449 29.028 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.759 107.847 108.800 -0.324 0.000 2.175 446 G HA2 -0.181 3.780 3.960 0.001 0.000 0.244 446 G HA3 -0.181 3.780 3.960 0.001 0.000 0.244 446 G C -0.177 174.965 174.900 0.404 0.000 0.982 446 G CA 0.320 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 0.820 5.480 4.660 0.001 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 2.382 123.945 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 0.001 0.000 0.270 448 L C -1.126 176.059 176.870 0.525 0.000 0.972 448 L CA -0.258 54.824 54.840 0.404 0.000 0.836 448 L CB 1.487 43.791 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.090 125.757 120.400 0.445 0.000 2.500 449 D HA 0.382 5.023 4.640 0.001 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 41.349 40.800 0.411 0.000 1.022 449 D HN 0.351 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 4.341 4.340 0.001 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