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_G 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 6.019 126.402 120.570 -0.312 0.000 2.337 3 I HA 0.305 4.475 4.170 0.001 0.000 0.291 3 I C -0.033 175.877 176.117 -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 38.374 38.000 -0.213 0.000 1.409 3 I HN 0.558 nan 8.210 nan 0.000 0.494 4 H N 7.140 126.267 119.070 0.096 0.000 2.685 4 H HA 0.289 4.845 4.556 0.001 0.000 0.286 4 H C -0.230 175.115 175.328 0.028 0.000 1.102 4 H CA -0.787 55.265 56.048 0.005 0.000 1.254 4 H CB 1.190 30.972 29.762 0.033 0.000 1.397 4 H HN 0.462 nan 8.280 nan 0.000 0.473 5 M N 2.782 122.371 119.600 -0.018 0.000 2.255 5 M HA 0.316 4.796 4.480 0.001 0.000 0.336 5 M C -1.314 174.848 176.300 -0.229 0.000 1.135 5 M CA -0.083 55.230 55.300 0.022 0.000 1.145 5 M CB 0.312 32.894 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.055 123.052 119.950 0.078 0.000 2.565 6 F HA 0.576 5.104 4.527 0.001 0.000 0.313 6 F C -2.036 173.772 175.800 0.014 0.000 1.091 6 F CA -1.858 56.083 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 -0.012 nan 4.420 nan 0.000 0.266 7 P C 0.588 178.053 177.300 0.275 0.000 1.193 7 P CA 0.386 63.611 63.100 0.207 0.000 0.770 7 P CB 0.861 32.699 31.700 0.230 0.000 0.836 8 S N 1.674 117.502 115.700 0.214 0.000 2.383 8 S HA -0.164 4.307 4.470 0.001 0.000 0.229 8 S C 1.157 175.887 174.600 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 -0.370 120.146 120.400 0.194 0.000 2.370 9 D HA 0.001 4.641 4.640 0.001 0.000 0.230 9 D C 0.061 176.465 176.300 0.174 0.000 1.143 9 D CA -0.447 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 2.217 122.190 119.950 0.037 0.000 2.538 10 F HA 0.147 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 -0.379 57.556 58.000 -0.109 0.000 1.250 10 F CB 0.732 39.590 39.000 -0.236 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.002 127.018 120.400 -0.641 0.000 2.219 11 K HA 0.065 4.385 4.320 0.001 0.000 0.280 11 K C -1.217 175.124 176.600 -0.431 0.000 1.104 11 K CA -0.150 55.914 56.287 -0.372 0.000 0.925 11 K CB 0.298 32.669 32.500 -0.215 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.569 122.843 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.004 4.660 0.002 0.000 0.313 12 W C 0.887 177.432 176.519 0.044 0.000 1.267 12 W CA -0.110 57.262 57.345 0.044 0.000 1.201 12 W CB 1.383 30.820 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.560 109.600 108.800 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 -2.074 173.039 174.900 0.355 0.000 1.341 13 G CA -0.721 44.548 45.100 0.281 0.000 0.784 13 G HN 0.492 nan 8.290 nan 0.000 0.497 14 V N -1.154 118.927 119.914 0.278 0.000 3.147 14 V HA 0.899 5.019 4.120 0.001 0.000 0.306 14 V C -0.866 175.355 176.094 0.213 0.000 1.209 14 V CA 0.084 62.535 62.300 0.251 0.000 1.023 14 V CB 1.896 33.889 31.823 0.283 0.000 1.059 14 V HN 1.984 nan 8.190 nan 0.000 0.435 15 A N 2.633 125.527 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 0.001 0.000 0.299 15 A C -0.307 177.222 177.584 -0.091 0.000 1.098 15 A CA 0.068 52.155 52.037 0.083 0.000 0.737 15 A CB 2.193 21.324 19.000 0.219 0.000 1.312 15 A HN 1.584 nan 8.150 nan 0.000 0.414 16 T N -2.389 112.154 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.237 4.350 0.001 0.000 0.291 16 T C -0.528 174.239 174.700 0.113 0.000 1.095 16 T CA -0.180 61.857 62.100 -0.104 0.000 1.026 16 T CB 1.443 70.330 68.868 0.033 0.000 1.390 16 T HN 2.267 nan 8.240 nan 0.000 0.513 17 A N -0.362 122.478 122.820 0.035 0.000 2.455 17 A HA 0.882 5.202 4.320 0.001 0.000 0.300 17 A C 1.133 178.697 177.584 -0.032 0.000 1.040 17 A CA -0.338 51.610 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 1.234 124.098 122.820 0.073 0.000 1.863 18 A HA -0.229 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 54.691 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 0.792 121.092 120.300 -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 60.053 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 -0.630 118.983 119.800 -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 1.685 57.270 55.803 -0.363 0.000 0.870 20 Q CB 0.183 28.691 28.738 -0.384 0.000 0.945 20 Q HN 0.752 nan 8.270 nan 0.000 0.461 21 I N -4.291 116.209 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 0.001 0.000 0.315 21 I C 1.579 177.675 176.117 -0.035 0.000 1.262 21 I CA -0.063 61.214 61.300 -0.038 0.000 1.298 21 I CB 0.077 38.084 38.000 0.012 0.000 1.257 21 I HN -0.139 nan 8.210 nan 0.000 0.444 22 E N 2.490 122.675 120.200 -0.024 0.000 2.035 22 E HA 0.029 4.380 4.350 0.001 0.000 0.204 22 E C 1.438 177.962 176.600 -0.126 0.000 1.025 22 E CA 1.695 58.076 56.400 -0.032 0.000 0.835 22 E CB -0.460 29.245 29.700 0.009 0.000 0.764 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 G N -0.142 108.549 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.814 3.960 0.001 0.000 0.224 23 G HA3 -0.147 3.814 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 1.107 nan 8.290 nan 0.000 0.566 24 A N -2.296 120.443 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.318 4.320 0.001 0.000 0.300 24 A C 1.201 178.654 177.584 -0.217 0.000 1.499 24 A CA 2.314 54.227 52.037 -0.206 0.000 0.759 24 A CB -2.048 16.635 19.000 -0.528 0.000 1.048 24 A HN 2.596 nan 8.150 nan 0.000 0.450 25 Y N -1.146 119.054 120.300 -0.166 0.000 2.333 25 Y HA 0.054 4.605 4.550 0.001 0.000 0.290 25 Y C 1.139 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.381 59.438 58.100 -0.071 0.000 1.228 25 Y CB -0.243 38.242 38.460 0.042 0.000 0.985 25 Y HN 0.428 nan 8.280 nan 0.000 0.542 26 N N 1.118 119.265 118.700 -0.922 0.000 2.538 26 N HA 0.161 4.902 4.740 0.001 0.000 0.291 26 N C -1.403 173.896 175.510 -0.353 0.000 1.323 26 N CA -0.157 52.438 53.050 -0.757 0.000 0.934 26 N CB 0.036 37.891 38.487 -1.053 0.000 1.255 26 N HN 0.563 nan 8.380 nan 0.000 0.509 27 E N -0.514 119.523 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 0.001 0.000 0.267 27 E C -0.779 175.748 176.600 -0.121 0.000 0.906 27 E CA -0.769 55.539 56.400 -0.153 0.000 0.781 27 E CB 1.204 30.849 29.700 -0.091 0.000 1.261 27 E HN 0.068 nan 8.360 nan 0.000 0.436 28 D N 0.947 121.338 120.400 -0.015 0.000 2.701 28 D HA -0.204 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 1.602 55.627 54.000 0.041 0.000 0.649 28 D CB -1.267 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 0.308 109.102 108.800 -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 0.525 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 0.544 121.019 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.816 4.340 0.001 0.000 0.291 30 R C 1.056 177.347 176.300 -0.015 0.000 1.069 30 R CA 0.374 56.461 56.100 -0.022 0.000 1.022 30 R CB 0.126 30.379 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.688 112.501 108.800 0.021 0.000 2.476 31 G HA2 0.260 4.220 3.960 0.001 0.000 0.286 31 G HA3 0.260 4.220 3.960 0.001 0.000 0.286 31 G C -0.079 174.847 174.900 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 0.895 120.525 119.600 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 -0.278 55.081 55.300 0.098 0.000 1.162 32 M CB 0.983 33.653 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.091 117.829 115.700 0.063 0.000 2.739 33 S HA 0.574 5.044 4.470 0.001 0.000 0.306 33 S C 1.163 175.765 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.944 64.190 63.200 0.076 0.000 1.133 33 S HN 0.733 nan 8.310 nan 0.000 0.541 34 I N -2.869 117.698 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.200 4.170 0.001 0.000 0.254 34 I C 1.661 177.677 176.117 -0.167 0.000 1.156 34 I CA 0.995 62.245 61.300 -0.084 0.000 1.433 34 I CB -0.403 37.527 38.000 -0.116 0.000 1.082 34 I HN 0.626 nan 8.210 nan 0.000 0.432 35 W N 2.159 123.370 121.300 -0.150 0.000 2.518 35 W HA -0.029 4.632 4.660 0.001 0.000 0.273 35 W C 1.960 178.274 176.519 -0.342 0.000 1.247 35 W CA 1.116 58.314 57.345 -0.246 0.000 1.288 35 W CB -0.129 29.046 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.998 119.299 120.400 -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 2.118 55.992 54.000 -0.210 0.000 0.826 36 D CB -0.419 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 0.089 114.626 114.554 -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 0.724 62.855 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 2.175 122.031 119.950 -0.156 0.000 2.069 38 F HA -0.084 4.443 4.527 0.001 0.000 0.298 38 F C 2.540 178.323 175.800 -0.029 0.000 1.113 38 F CA 1.230 59.123 58.000 -0.179 0.000 1.214 38 F CB -0.749 37.959 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 4.082 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 1.965 54.117 52.037 0.191 0.000 0.635 39 A CB -1.409 17.733 19.000 0.236 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.446 40 H N -0.937 118.160 119.070 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 0.348 56.400 56.048 0.007 0.000 1.256 40 H CB 0.101 29.875 29.762 0.019 0.000 1.402 40 H HN 0.324 nan 8.280 nan 0.000 0.566 41 T N 3.357 117.926 114.554 0.025 0.000 2.779 41 T HA 0.101 4.452 4.350 0.001 0.000 0.296 41 T C -2.340 172.306 174.700 -0.090 0.000 0.938 41 T CA -1.391 60.672 62.100 -0.062 0.000 1.119 41 T CB 1.135 69.905 68.868 -0.165 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.189 nan 4.420 nan 0.000 0.261 42 P C 1.091 178.350 177.300 -0.067 0.000 1.183 42 P CA 0.882 63.960 63.100 -0.037 0.000 0.761 42 P CB 0.270 31.958 31.700 -0.020 0.000 0.785 43 G N 2.860 111.628 108.800 -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 0.010 45.077 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.329 119.943 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.662 4.320 0.001 0.000 0.202 44 K C 1.102 177.613 176.600 -0.149 0.000 1.052 44 K CA 0.947 56.977 56.287 -0.429 0.000 0.961 44 K CB 0.204 32.017 32.500 -1.145 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.760 121.667 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.332 4.120 0.001 0.000 0.309 45 V C 0.009 176.165 176.094 0.104 0.000 1.052 45 V CA -1.329 61.066 62.300 0.157 0.000 0.908 45 V CB 2.181 34.191 31.823 0.311 0.000 1.001 45 V HN 0.057 nan 8.190 nan 0.000 0.431 46 K N 3.752 124.209 120.400 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 0.592 56.919 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 2.455 121.193 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 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 1.428 54.519 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 0.007 108.860 108.800 0.088 0.000 2.149 48 G HA2 -0.263 3.698 3.960 0.001 0.000 0.235 48 G HA3 -0.263 3.698 3.960 0.001 0.000 0.235 48 G C -0.379 174.605 174.900 0.140 0.000 1.018 48 G CA 0.395 45.553 45.100 0.096 0.000 0.728 48 G HN 0.475 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.166 120.400 0.186 0.000 2.357 49 D HA 0.513 5.153 4.640 0.001 0.000 0.242 49 D C 0.764 177.238 176.300 0.290 0.000 1.153 49 D CA 0.719 54.877 54.000 0.263 0.000 0.918 49 D CB 0.848 41.810 40.800 0.270 0.000 1.181 49 D HN 0.725 nan 8.370 nan 0.000 0.435 50 N N -2.683 116.072 118.700 0.092 0.000 2.708 50 N HA 0.394 5.134 4.740 0.001 0.000 0.257 50 N C 0.030 175.084 175.510 -0.760 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.340 0.000 0.843 50 N CB 0.811 39.219 38.487 -0.131 0.000 1.503 50 N HN 0.202 nan 8.380 nan 0.000 0.504 51 G N -0.405 107.675 108.800 -1.199 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 -1.320 0.000 0.959 51 G HN 0.536 nan 8.290 nan 0.000 0.524 52 N N 0.229 118.638 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 0.001 0.000 0.191 52 N C 2.103 177.554 175.510 -0.097 0.000 1.031 52 N CA 1.380 54.200 53.050 -0.383 0.000 0.852 52 N CB -0.001 38.280 38.487 -0.343 0.000 1.018 52 N HN 0.276 nan 8.380 nan 0.000 0.423 53 V N -0.853 118.993 119.914 -0.114 0.000 3.013 53 V HA 0.383 4.503 4.120 0.001 0.000 0.238 53 V C 1.317 177.356 176.094 -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 31.318 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 1.481 179.080 177.584 0.024 0.000 1.825 54 A CA 2.136 54.173 52.037 0.001 0.000 0.710 54 A CB -2.033 16.909 19.000 -0.097 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.414 118.904 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.001 0.000 0.279 55 C C 0.982 175.969 174.990 -0.006 0.000 1.276 55 C CA 0.965 59.997 59.018 0.023 0.000 1.697 55 C CB -0.577 27.178 27.740 0.026 0.000 2.032 55 C HN 1.068 nan 8.230 nan 0.000 0.636 56 D N 0.578 120.964 120.400 -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 0.959 54.942 54.000 -0.029 0.000 0.805 56 D CB -1.222 39.599 40.800 0.035 0.000 1.098 56 D HN 0.384 nan 8.370 nan 0.000 0.426 57 S N -1.234 114.462 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.305 4.470 0.001 0.000 0.238 57 S C 1.339 175.971 174.600 0.053 0.000 0.998 57 S CA 0.803 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 1.665 121.792 120.300 -0.288 0.000 2.293 58 Y HA -0.126 4.424 4.550 0.001 0.000 0.291 58 Y C 1.671 177.376 175.900 -0.324 0.000 1.137 58 Y CA 1.538 59.261 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 -1.377 117.673 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 0.001 0.000 0.279 59 H C 0.325 175.636 175.328 -0.028 0.000 1.042 59 H CA -0.131 55.885 56.048 -0.054 0.000 1.177 59 H CB 0.400 30.166 29.762 0.007 0.000 1.524 59 H HN 0.053 nan 8.280 nan 0.000 0.537 60 R N 0.584 121.131 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 0.001 0.000 0.362 60 R C 0.389 176.704 176.300 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 0.701 120.632 119.914 0.029 0.000 2.287 61 V HA -0.276 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 0.085 120.260 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.107 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 1.573 57.945 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 0.337 120.511 120.200 -0.043 0.000 2.072 63 E HA -0.209 4.142 4.350 0.001 0.000 0.191 63 E C 1.220 177.778 176.600 -0.069 0.000 0.985 63 E CA 1.257 57.628 56.400 -0.050 0.000 0.801 63 E CB 0.079 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 -0.136 120.219 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 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 55.258 54.000 -0.120 0.000 0.828 64 D CB -0.311 40.420 40.800 -0.114 0.000 0.963 64 D HN 0.082 nan 8.370 nan 0.000 0.450 65 V N 0.570 120.383 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.879 4.120 0.001 0.000 0.250 65 V C 2.397 178.426 176.094 -0.108 0.000 1.061 65 V CA 1.452 63.651 62.300 -0.170 0.000 1.064 65 V CB -0.502 31.241 31.823 -0.133 0.000 0.670 65 V HN 0.126 nan 8.190 nan 0.000 0.461 66 Q N 0.215 119.970 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.206 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 1.806 57.585 55.803 -0.040 0.000 0.844 66 Q CB -0.462 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 -0.460 120.750 121.223 -0.022 0.000 2.046 67 L HA -0.184 4.156 4.340 0.001 0.000 0.208 67 L C 2.298 179.247 176.870 0.131 0.000 1.077 67 L CA 0.941 55.816 54.840 0.059 0.000 0.747 67 L CB -0.468 41.591 42.059 -0.000 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.108 121.315 121.223 -0.026 0.000 2.046 68 L HA -0.220 4.121 4.340 0.001 0.000 0.208 68 L C 2.693 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.584 56.379 54.840 -0.075 0.000 0.747 68 L CB -0.524 41.394 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.159 119.224 120.400 -0.028 0.000 2.228 69 K HA -0.084 4.236 4.320 0.001 0.000 0.202 69 K C 1.228 177.832 176.600 0.006 0.000 1.051 69 K CA 1.094 57.370 56.287 -0.019 0.000 0.960 69 K CB -0.175 32.313 32.500 -0.020 0.000 0.743 69 K HN 0.163 nan 8.250 nan 0.000 0.458 70 D N 1.327 121.770 120.400 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 54.770 54.000 0.143 0.000 0.835 70 D CB -0.020 40.951 40.800 0.284 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.141 121.339 121.223 -0.042 0.000 2.291 71 L HA 0.106 4.446 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 56.114 54.840 -0.437 0.000 0.799 71 L CB -0.388 41.405 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.059 107.636 108.800 -0.176 0.000 2.136 72 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 72 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 72 G C 0.389 175.205 174.900 -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 0.628 120.477 119.914 -0.108 0.000 2.673 73 V HA 0.231 4.351 4.120 0.001 0.000 0.303 73 V C 1.515 177.630 176.094 0.036 0.000 1.046 73 V CA 0.717 63.006 62.300 -0.019 0.000 1.126 73 V CB 1.295 33.142 31.823 0.039 0.000 0.934 73 V HN 0.306 nan 8.190 nan 0.000 0.487 74 K N 3.563 124.017 120.400 0.090 0.000 2.334 74 K HA 0.250 4.571 4.320 0.001 0.000 0.195 74 K C -0.200 176.455 176.600 0.092 0.000 1.045 74 K CA 0.556 56.895 56.287 0.086 0.000 1.004 74 K CB 0.637 33.201 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.063 121.050 119.914 0.122 0.000 2.841 75 V HA 0.283 4.404 4.120 0.001 0.000 0.310 75 V C -1.633 174.604 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.162 34.040 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.318 124.690 120.300 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 1.362 39.905 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.090 127.470 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 0.001 0.000 0.326 77 R C -1.606 174.444 176.300 -0.418 0.000 0.986 77 R CA -0.348 55.592 56.100 -0.267 0.000 0.847 77 R CB 0.420 30.557 30.300 -0.272 0.000 1.111 77 R HN 0.606 nan 8.270 nan 0.000 0.452 78 F N 0.546 120.222 119.950 -0.457 0.000 2.675 78 F HA 0.667 5.194 4.527 0.001 0.000 0.324 78 F C -0.984 174.753 175.800 -0.106 0.000 1.106 78 F CA -1.164 56.637 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 0.059 0.000 2.600 79 S HA 0.780 5.250 4.470 0.001 0.000 0.300 79 S C -1.184 173.485 174.600 0.115 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.659 64.915 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.405 122.974 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.492 4.170 0.001 0.000 0.293 80 I C 0.632 176.861 176.117 0.187 0.000 0.992 80 I CA -0.277 60.934 61.300 -0.148 0.000 1.268 80 I CB 1.327 39.212 38.000 -0.191 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.575 122.473 115.700 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 -0.437 58.005 58.200 0.403 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 7.038 128.382 121.300 0.074 0.000 2.302 82 W HA -0.054 4.607 4.660 0.001 0.000 0.320 82 W C -1.704 174.774 176.519 -0.068 0.000 1.241 82 W CA 1.194 58.395 57.345 -0.239 0.000 1.264 82 W CB -1.920 27.288 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 1.913 65.073 63.100 0.100 0.000 0.779 83 P CB -0.308 31.433 31.700 0.068 0.000 0.780 84 R N 0.084 120.735 120.500 0.252 0.000 2.200 84 R HA -0.017 4.323 4.340 0.001 0.000 0.208 84 R C 1.619 178.104 176.300 0.309 0.000 1.033 84 R CA 1.065 57.321 56.100 0.260 0.000 1.000 84 R CB -0.080 30.421 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.699 117.431 119.914 0.360 0.000 3.263 85 V HA 0.292 4.413 4.120 0.001 0.000 0.248 85 V C 0.696 176.958 176.094 0.280 0.000 1.145 85 V CA 0.327 62.836 62.300 0.348 0.000 1.107 85 V CB 0.370 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 0.994 122.388 121.223 0.285 0.000 2.514 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 1.101 86 L CA -1.328 53.647 54.840 0.224 0.000 0.911 86 L CB 2.162 44.421 42.059 0.335 0.000 1.162 86 L HN 0.006 nan 8.230 nan 0.000 0.477 87 P HA -0.204 nan 4.420 nan 0.000 0.217 87 P C 0.894 178.169 177.300 -0.041 0.000 1.148 87 P CA 1.276 64.389 63.100 0.022 0.000 0.834 87 P CB 0.248 31.966 31.700 0.030 0.000 0.783 88 Q N -2.374 117.402 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.603 4.340 0.001 0.000 0.204 88 Q C 1.630 177.540 176.000 -0.151 0.000 0.872 88 Q CA 0.742 56.496 55.803 -0.081 0.000 0.951 88 Q CB -0.046 28.669 28.738 -0.039 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.887 109.570 108.800 -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 0.453 175.413 174.900 0.100 0.000 1.012 89 G CA 0.810 45.703 45.100 -0.343 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.836 112.757 114.554 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 2.383 111.229 108.800 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 0.004 174.944 174.900 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 0.611 120.844 120.200 0.055 0.000 2.585 92 E HA 0.314 4.665 4.350 0.001 0.000 0.252 92 E C 0.163 176.814 176.600 0.084 0.000 0.981 92 E CA -0.093 56.343 56.400 0.060 0.000 0.943 92 E CB 0.290 30.018 29.700 0.047 0.000 0.923 92 E HN 0.449 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 0.317 176.481 176.094 0.118 0.000 1.043 93 V CA -0.634 61.736 62.300 0.117 0.000 0.915 93 V CB 1.114 33.005 31.823 0.114 0.000 0.988 93 V HN 0.608 nan 8.190 nan 0.000 0.466 94 N N 4.173 122.959 118.700 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 0.227 38.797 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.947 123.531 120.500 0.139 0.000 2.152 95 R HA -0.119 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 0.623 nan 8.270 nan 0.000 0.451 96 A N 0.064 122.975 122.820 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 1.695 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 -0.122 3.839 3.960 0.001 0.000 0.215 97 G HA3 -0.122 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 0.570 122.036 121.223 0.406 0.000 2.127 98 L HA -0.079 4.261 4.340 0.001 0.000 0.211 98 L C 2.460 179.606 176.870 0.460 0.000 1.089 98 L CA 0.986 56.117 54.840 0.485 0.000 0.757 98 L CB -0.314 41.995 42.059 0.416 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.434 99 D N -0.860 119.722 120.400 0.303 0.000 2.117 99 D HA -0.248 4.393 4.640 0.001 0.000 0.197 99 D C 1.855 178.255 176.300 0.165 0.000 0.987 99 D CA 1.274 55.401 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 0.736 121.016 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.240 4.550 0.001 0.000 0.284 100 Y C 2.023 177.800 175.900 -0.204 0.000 1.143 100 Y CA 1.540 59.497 58.100 -0.239 0.000 1.135 100 Y CB -0.764 37.449 38.460 -0.413 0.000 0.980 100 Y HN -0.045 nan 8.280 nan 0.000 0.499 101 Y N -0.421 119.850 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.324 4.550 0.001 0.000 0.290 101 Y C 2.824 178.620 175.900 -0.174 0.000 1.145 101 Y CA 1.716 59.709 58.100 -0.178 0.000 1.203 101 Y CB -0.917 37.583 38.460 0.066 0.000 0.984 101 Y HN 0.316 nan 8.280 nan 0.000 0.533 102 H N -0.527 118.593 119.070 0.084 0.000 2.357 102 H HA -0.083 4.474 4.556 0.001 0.000 0.301 102 H C 2.393 177.700 175.328 -0.035 0.000 1.082 102 H CA 1.522 57.602 56.048 0.053 0.000 1.342 102 H CB 0.005 29.811 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 2.348 178.559 176.300 -0.149 0.000 1.131 103 R CA 1.010 57.073 56.100 -0.061 0.000 0.960 103 R CB -0.194 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 0.377 121.421 121.223 -0.299 0.000 1.994 104 L HA -0.122 4.218 4.340 0.001 0.000 0.208 104 L C 2.067 178.797 176.870 -0.233 0.000 1.071 104 L CA 1.626 56.253 54.840 -0.355 0.000 0.745 104 L CB -0.567 41.128 42.059 -0.607 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.210 120.017 119.914 -0.177 0.000 2.392 105 V HA -0.305 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 1.979 64.238 62.300 -0.069 0.000 1.051 105 V CB -0.914 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 -0.446 119.946 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.505 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 0.990 54.993 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 0.520 120.690 120.200 -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 0.231 56.597 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 0.350 nan 8.360 nan 0.000 0.452 108 L N 0.189 121.378 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 0.001 0.000 0.212 108 L C 2.543 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.856 55.679 54.840 -0.029 0.000 0.751 108 L CB -0.584 41.479 42.059 0.007 0.000 0.889 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 L N 0.104 121.330 121.223 0.004 0.000 2.042 109 L HA -0.199 4.142 4.340 0.001 0.000 0.210 109 L C 2.732 179.605 176.870 0.006 0.000 1.076 109 L CA 2.032 56.879 54.840 0.012 0.000 0.749 109 L CB -1.134 40.936 42.059 0.019 0.000 0.893 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 A N -1.128 121.691 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 0.001 0.000 0.220 110 A C 1.779 179.359 177.584 -0.007 0.000 1.159 110 A CA 1.492 53.526 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.547 19.000 -0.010 0.000 0.800 110 A HN 0.556 nan 8.150 nan 0.000 0.453 111 N N -0.913 117.781 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.937 4.740 0.001 0.000 0.222 111 N C 0.806 176.313 175.510 -0.005 0.000 1.133 111 N CA 0.699 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.655 39.127 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 0.019 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 0.512 121.096 120.570 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 8.641 128.881 120.200 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 -1.696 54.731 56.400 0.045 0.000 0.876 114 E CB 0.845 30.548 29.700 0.006 0.000 1.035 114 E HN 0.248 nan 8.360 nan 0.000 0.419 115 P HA 0.081 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.998 177.300 -0.081 0.000 1.235 115 P CA -0.016 63.176 63.100 0.152 0.000 0.772 115 P CB 0.290 32.082 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 -0.343 175.044 175.800 -0.688 0.000 1.090 116 F CA -0.988 56.761 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 3.674 122.519 119.300 -0.758 0.000 2.514 117 C HA 0.624 5.085 4.460 0.001 0.000 0.392 117 C C 0.319 175.055 174.990 -0.425 0.000 1.294 117 C CA 0.151 58.567 59.018 -1.002 0.000 1.957 117 C CB -0.412 26.547 27.740 -1.302 0.000 2.541 117 C HN 0.827 nan 8.230 nan 0.000 0.569 118 T N 7.995 122.343 114.554 -0.343 0.000 2.788 118 T HA 0.263 4.614 4.350 0.001 0.000 0.296 118 T C 1.240 175.951 174.700 0.018 0.000 1.009 118 T CA -0.357 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.063 69.944 68.868 0.021 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.927 123.214 121.223 0.106 0.000 1.994 119 L HA 0.013 4.353 4.340 0.001 0.000 0.208 119 L C 0.456 177.540 176.870 0.356 0.000 1.071 119 L CA 1.382 56.287 54.840 0.107 0.000 0.745 119 L CB -0.110 41.916 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.981 119.424 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.844 4.550 0.001 0.000 0.331 120 Y C -0.380 175.674 175.900 0.257 0.000 0.962 120 Y CA -0.902 57.374 58.100 0.294 0.000 1.167 120 Y CB 0.867 39.450 38.460 0.205 0.000 1.148 120 Y HN 0.011 nan 8.280 nan 0.000 0.463 121 H N 6.535 125.428 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 0.001 0.000 0.234 121 H C -0.811 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.342 55.441 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 -0.224 120.694 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 0.000 0.000 0.241 122 W C -0.055 176.467 176.519 0.006 0.000 0.979 122 W CA 0.999 58.180 57.345 -0.273 0.000 0.421 122 W CB -2.262 27.114 29.460 -0.140 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.162 121.630 120.400 0.114 0.000 2.934 123 D HA 0.379 5.020 4.640 0.001 0.000 0.237 123 D C 0.357 176.850 176.300 0.322 0.000 1.158 123 D CA -0.240 53.928 54.000 0.280 0.000 0.971 123 D CB -0.551 40.409 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.641 122.136 121.223 0.454 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 0.341 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 0.048 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 4.938 124.659 119.800 -0.132 0.000 2.197 126 Q HA -0.229 4.111 4.340 0.001 0.000 0.207 126 Q C 1.911 177.838 176.000 -0.122 0.000 0.984 126 Q CA 2.405 58.150 55.803 -0.097 0.000 0.869 126 Q CB -1.094 27.620 28.738 -0.040 0.000 0.906 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 A N -0.032 122.703 122.820 -0.141 0.000 1.908 127 A HA -0.167 4.153 4.320 0.001 0.000 0.218 127 A C 2.067 179.551 177.584 -0.167 0.000 1.181 127 A CA 1.611 53.567 52.037 -0.134 0.000 0.627 127 A CB -0.731 18.191 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.378 119.693 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.188 4.340 0.001 0.000 0.208 128 L C 2.767 179.495 176.870 -0.238 0.000 1.095 128 L CA 1.391 56.057 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 0.447 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 1.608 57.325 55.803 -0.143 0.000 0.855 129 Q CB -0.115 28.558 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.035 120.309 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.503 4.640 0.001 0.000 0.208 130 D C 0.902 177.163 176.300 -0.066 0.000 0.971 130 D CA 0.898 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 0.508 nan 8.370 nan 0.000 0.492 131 Q N -0.796 118.952 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.639 4.340 0.001 0.000 0.201 131 Q C 0.986 176.943 176.000 -0.073 0.000 0.910 131 Q CA 0.310 56.066 55.803 -0.077 0.000 0.946 131 Q CB 0.998 29.681 28.738 -0.092 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.644 108.113 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.787 3.960 0.001 0.000 0.206 132 G HA3 -0.173 3.787 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 -0.431 108.294 108.800 -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 1.576 122.873 121.300 -0.005 0.000 2.848 134 W HA 0.270 4.931 4.660 0.001 0.000 0.241 134 W C 2.487 179.088 176.519 0.137 0.000 1.289 134 W CA 0.555 57.918 57.345 0.031 0.000 1.396 134 W CB -0.159 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 -0.895 108.052 108.800 0.244 0.000 2.623 135 G HA2 -0.083 3.878 3.960 0.001 0.000 0.214 135 G HA3 -0.083 3.878 3.960 0.001 0.000 0.214 135 G C 0.537 175.596 174.900 0.264 0.000 1.138 135 G CA 0.238 45.476 45.100 0.230 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.759 115.002 115.700 0.103 0.000 2.525 136 S HA 0.404 4.875 4.470 0.001 0.000 0.290 136 S C 1.311 175.776 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.463 58.200 -0.040 0.000 1.072 136 S CB 1.320 64.485 63.200 -0.058 0.000 1.027 136 S HN 0.288 nan 8.310 nan 0.000 0.500 137 R N 3.028 123.325 120.500 -0.338 0.000 2.237 137 R HA 0.059 4.399 4.340 0.001 0.000 0.219 137 R C 1.577 177.780 176.300 -0.161 0.000 1.080 137 R CA 0.966 56.840 56.100 -0.378 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 0.284 120.782 120.570 -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 1.372 62.627 61.300 -0.074 0.000 1.392 138 I CB -0.423 37.533 38.000 -0.073 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.223 115.691 114.554 -0.143 0.000 2.881 139 T HA -0.068 4.282 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 1.087 63.051 62.100 -0.226 0.000 1.131 139 T CB -0.229 68.288 68.868 -0.585 0.000 0.871 139 T HN 0.292 nan 8.240 nan 0.000 0.479 140 I N 1.435 122.042 120.570 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 1.136 62.572 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 0.140 nan 8.210 nan 0.000 0.413 141 D N 1.386 121.862 120.400 0.127 0.000 2.097 141 D HA -0.135 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 1.607 55.674 54.000 0.112 0.000 0.826 141 D CB -0.304 40.531 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.554 123.488 122.820 0.190 0.000 1.908 142 A HA -0.204 4.117 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 1.193 53.418 52.037 0.314 0.000 0.627 142 A CB -1.052 18.111 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.705 120.850 119.950 0.325 0.000 2.186 143 F HA 0.023 4.550 4.527 0.001 0.000 0.299 143 F C 2.485 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.976 59.038 58.000 0.102 0.000 1.307 143 F CB -0.298 38.900 39.000 0.329 0.000 1.019 143 F HN 0.246 nan 8.300 nan 0.000 0.489 144 A N -0.191 122.700 122.820 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 1.798 53.821 52.037 -0.024 0.000 0.628 144 A CB -0.937 18.108 19.000 0.074 0.000 0.814 144 A HN 0.557 nan 8.150 nan 0.000 0.444 145 E N -1.575 118.593 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.121 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 57.746 56.400 -0.046 0.000 0.801 145 E CB -0.349 29.387 29.700 0.059 0.000 0.750 145 E HN 0.674 nan 8.360 nan 0.000 0.452 146 Y N 1.045 121.128 120.300 -0.361 0.000 2.145 146 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 146 Y C 2.017 177.451 175.900 -0.778 0.000 1.145 146 Y CA 1.671 59.415 58.100 -0.594 0.000 1.148 146 Y CB -0.907 36.864 38.460 -1.148 0.000 0.981 146 Y HN 0.115 nan 8.280 nan 0.000 0.507 147 A N 0.315 122.396 122.820 -1.231 0.000 1.883 147 A HA -0.265 4.055 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 1.974 53.071 52.037 -1.567 0.000 0.624 147 A CB -1.097 17.102 19.000 -1.334 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 4.124 4.350 0.001 0.000 0.194 148 E C 1.910 178.329 176.600 -0.302 0.000 0.994 148 E CA 1.437 57.617 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.371 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.516 121.557 121.223 -0.303 0.000 1.989 149 L HA -0.212 4.129 4.340 0.001 0.000 0.211 149 L C 2.208 178.974 176.870 -0.172 0.000 1.071 149 L CA 1.867 56.610 54.840 -0.161 0.000 0.749 149 L CB -0.454 41.560 42.059 -0.076 0.000 0.890 149 L HN 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.216 118.159 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.325 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 56.558 55.300 -0.250 0.000 1.110 150 M CB -1.438 30.901 32.600 -0.434 0.000 1.374 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 F N 1.141 120.824 119.950 -0.444 0.000 2.171 151 F HA -0.135 4.392 4.527 0.001 0.000 0.300 151 F C 2.333 178.006 175.800 -0.213 0.000 1.090 151 F CA 1.040 58.739 58.000 -0.502 0.000 1.293 151 F CB -1.126 37.562 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.350 120.077 120.400 0.045 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 0.894 57.208 56.287 0.045 0.000 0.952 152 K CB -0.024 32.488 32.500 0.019 0.000 0.729 152 K HN 0.130 nan 8.250 nan 0.000 0.446 153 E N 0.898 121.178 120.200 0.134 0.000 2.008 153 E HA -0.082 4.269 4.350 0.001 0.000 0.191 153 E C 1.942 178.697 176.600 0.258 0.000 0.986 153 E CA 1.139 57.684 56.400 0.240 0.000 0.807 153 E CB 0.007 29.864 29.700 0.262 0.000 0.766 153 E HN 0.235 nan 8.360 nan 0.000 0.450 154 L N 0.110 121.464 121.223 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 -0.053 42.112 42.059 0.176 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.506 109.551 108.800 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 1.507 176.536 174.900 0.216 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 -0.042 108.854 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.010 3.960 0.001 0.000 0.214 156 G HA3 0.049 4.010 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 45.850 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.737 119.740 120.400 0.128 0.000 2.350 157 K HA 0.319 4.640 4.320 0.001 0.000 0.196 157 K C 0.275 176.909 176.600 0.056 0.000 1.084 157 K CA 0.010 56.349 56.287 0.087 0.000 0.967 157 K CB 0.785 33.337 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.358 122.975 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 0.001 0.000 0.292 158 I C 0.403 176.557 176.117 0.063 0.000 0.991 158 I CA -0.383 60.865 61.300 -0.086 0.000 1.227 158 I CB 1.288 39.007 38.000 -0.468 0.000 1.366 158 I HN -0.094 nan 8.210 nan 0.000 0.466 159 K N 5.312 125.670 120.400 -0.070 0.000 2.438 159 K HA 0.267 4.587 4.320 0.001 0.000 0.205 159 K C -0.346 176.197 176.600 -0.096 0.000 1.033 159 K CA 0.026 56.345 56.287 0.054 0.000 1.089 159 K CB 0.692 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 -1.248 174.294 176.000 -0.762 0.000 1.007 160 Q CA -0.210 55.106 55.803 -0.811 0.000 0.727 160 Q CB 1.307 29.064 28.738 -1.635 0.000 1.256 160 Q HN 0.026 nan 8.270 nan 0.000 0.467 161 W N 3.103 124.266 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.302 4.660 0.001 0.000 0.335 161 W C -0.130 176.460 176.519 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 30.850 29.460 -0.097 0.000 1.416 161 W HN 0.371 nan 8.180 nan 0.000 0.505 162 I N 2.770 123.572 120.570 0.388 0.000 2.447 162 I HA 0.154 4.324 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 2.300 40.506 38.000 0.343 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.246 117.928 114.554 0.214 0.000 2.643 163 T HA 0.061 4.411 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 1.132 63.319 62.100 0.145 0.000 1.163 163 T CB -0.100 68.996 68.868 0.379 0.000 0.865 163 T HN 0.215 nan 8.240 nan 0.000 0.407 164 F N 1.713 121.745 119.950 0.137 0.000 2.520 164 F HA 0.575 5.102 4.527 0.001 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 1.609 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 1.686 120.496 118.700 0.185 0.000 2.424 165 N HA 0.273 5.014 4.740 0.001 0.000 0.271 165 N C -1.237 174.330 175.510 0.095 0.000 0.985 165 N CA -0.242 52.801 53.050 -0.012 0.000 0.921 165 N CB 0.549 38.828 38.487 -0.348 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 -1.936 174.679 176.600 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 29.183 29.700 0.277 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.208 177.300 -0.418 0.000 1.150 167 P CA 1.325 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 -0.440 120.645 121.300 -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 1.322 58.605 57.345 -0.103 0.000 1.274 168 W CB -0.966 28.395 29.460 -0.165 0.000 1.138 168 W HN -0.064 nan 8.180 nan 0.000 0.515 169 C N 1.001 120.200 119.300 -0.169 0.000 2.432 169 C HA -0.232 4.229 4.460 0.001 0.000 0.277 169 C C 2.879 177.347 174.990 -0.870 0.000 1.249 169 C CA 1.777 60.461 59.018 -0.556 0.000 1.725 169 C CB -1.486 25.912 27.740 -0.571 0.000 2.028 169 C HN 0.575 nan 8.230 nan 0.000 0.477 170 M N 0.402 119.501 119.600 -0.835 0.000 2.394 170 M HA 0.090 4.571 4.480 0.001 0.000 0.264 170 M C 1.825 177.816 176.300 -0.514 0.000 1.073 170 M CA 2.030 56.917 55.300 -0.689 0.000 1.111 170 M CB -0.394 31.992 32.600 -0.358 0.000 1.401 170 M HN 0.236 nan 8.290 nan 0.000 0.448 171 A N 0.616 123.098 122.820 -0.563 0.000 1.941 171 A HA 0.259 4.580 4.320 0.001 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 -0.602 0.000 0.651 171 A CB -0.845 17.829 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.404 119.007 119.950 -0.897 0.000 2.128 172 F HA -0.011 4.516 4.527 0.001 0.000 0.295 172 F C 2.054 177.323 175.800 -0.885 0.000 1.100 172 F CA 1.264 58.691 58.000 -0.955 0.000 1.260 172 F CB -0.395 37.681 39.000 -1.540 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.709 119.861 121.223 -1.089 0.000 2.191 173 L HA -0.130 4.210 4.340 0.001 0.000 0.212 173 L C 2.088 178.652 176.870 -0.510 0.000 1.103 173 L CA 1.600 55.985 54.840 -0.759 0.000 0.769 173 L CB -0.748 40.825 42.059 -0.810 0.000 0.908 173 L HN -0.019 nan 8.230 nan 0.000 0.438 174 S N -0.694 114.702 115.700 -0.507 0.000 2.427 174 S HA 0.084 4.554 4.470 0.001 0.000 0.224 174 S C 1.477 175.901 174.600 -0.294 0.000 1.047 174 S CA 0.737 58.705 58.200 -0.387 0.000 0.953 174 S CB -0.107 62.851 63.200 -0.402 0.000 0.824 174 S HN 0.530 nan 8.310 nan 0.000 0.502 175 N N -0.393 118.132 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.895 4.740 0.001 0.000 0.195 175 N C 0.684 176.134 175.510 -0.100 0.000 1.123 175 N CA 0.263 53.193 53.050 -0.201 0.000 0.874 175 N CB 0.464 38.813 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.964 121.110 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.878 4.550 0.001 0.000 0.283 176 Y C 1.650 177.509 175.900 -0.068 0.000 1.140 176 Y CA 0.405 58.424 58.100 -0.136 0.000 1.261 176 Y CB -0.187 38.250 38.460 -0.037 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.399 120.645 121.223 -0.298 0.000 2.477 177 L HA 0.285 4.625 4.340 0.001 0.000 0.220 177 L C 1.642 178.408 176.870 -0.173 0.000 1.106 177 L CA 0.704 55.349 54.840 -0.324 0.000 0.851 177 L CB -0.405 41.505 42.059 -0.248 0.000 0.994 177 L HN 0.431 nan 8.230 nan 0.000 0.462 178 G N 0.366 109.079 108.800 -0.145 0.000 2.203 178 G HA2 -0.263 3.698 3.960 0.001 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 -0.925 118.966 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.274 4.120 0.001 0.000 0.247 179 V C 1.302 177.519 176.094 0.204 0.000 1.058 179 V CA 1.485 63.840 62.300 0.092 0.000 1.080 179 V CB -0.193 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 -1.150 117.738 119.070 -0.302 0.000 2.710 180 H HA 0.664 5.221 4.556 0.001 0.000 0.361 180 H C 0.153 174.729 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.029 56.048 -0.652 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 2.182 123.798 122.820 -2.006 0.000 2.531 181 A HA 0.044 4.364 4.320 0.001 0.000 0.236 181 A C -1.695 175.466 177.584 -0.706 0.000 1.062 181 A CA -0.873 50.196 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 0.769 177.967 177.300 -0.171 0.000 1.151 182 P CA 1.560 64.497 63.100 -0.271 0.000 0.787 182 P CB 0.198 31.821 31.700 -0.129 0.000 0.788 183 G N -1.293 107.373 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.808 3.960 0.001 0.000 0.205 183 G HA3 -0.152 3.808 3.960 0.001 0.000 0.205 183 G C -0.266 174.624 174.900 -0.015 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 5.316 4.740 0.001 0.000 0.279 184 N C 0.082 175.565 175.510 -0.044 0.000 1.182 184 N CA -0.175 52.846 53.050 -0.047 0.000 0.969 184 N CB 1.048 39.502 38.487 -0.056 0.000 1.201 184 N HN 0.297 nan 8.380 nan 0.000 0.523 185 K N 0.985 121.377 120.400 -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 -0.430 55.865 56.287 0.014 0.000 1.030 185 K CB 0.638 33.132 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.665 123.128 120.400 0.104 0.000 2.613 186 D HA 0.104 4.745 4.640 0.001 0.000 0.230 186 D C 0.448 176.745 176.300 -0.006 0.000 1.365 186 D CA -0.498 53.545 54.000 0.071 0.000 0.976 186 D CB 1.409 42.216 40.800 0.012 0.000 1.415 186 D HN 0.237 nan 8.370 nan 0.000 0.589 187 L N 2.731 123.892 121.223 -0.103 0.000 2.012 187 L HA -0.206 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 -0.581 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 -0.294 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 1.921 57.652 55.803 -0.120 0.000 0.850 188 Q CB -0.518 28.301 28.738 0.135 0.000 0.901 188 Q HN 0.438 nan 8.270 nan 0.000 0.422 189 L N 0.088 121.213 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.307 4.340 0.001 0.000 0.208 189 L C 2.049 178.744 176.870 -0.292 0.000 1.077 189 L CA 2.314 57.055 54.840 -0.164 0.000 0.747 189 L CB -1.215 40.782 42.059 -0.104 0.000 0.896 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 A N -0.362 122.197 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.153 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 -0.769 0.000 0.628 190 A CB -0.829 17.541 19.000 -1.050 0.000 0.814 190 A HN 0.536 nan 8.150 nan 0.000 0.444 191 I N -0.352 119.803 120.570 -0.692 0.000 2.439 191 I HA -0.176 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 -0.418 37.306 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.766 120.990 120.400 -0.293 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 54.939 54.000 -0.342 0.000 0.826 192 D CB -0.375 40.282 40.800 -0.238 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.010 120.755 119.914 -0.281 0.000 2.332 193 V HA -0.239 3.882 4.120 0.001 0.000 0.248 193 V C 2.490 178.439 176.094 -0.243 0.000 1.055 193 V CA 1.782 63.969 62.300 -0.189 0.000 1.038 193 V CB -0.598 31.090 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 1.982 60.236 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 0.856 119.913 119.070 -0.022 0.000 2.326 195 H HA -0.004 4.553 4.556 0.001 0.000 0.301 195 H C 1.900 177.252 175.328 0.040 0.000 1.081 195 H CA 1.953 58.022 56.048 0.036 0.000 1.334 195 H CB -0.464 29.294 29.762 -0.007 0.000 1.385 195 H HN 0.604 nan 8.280 nan 0.000 0.504 196 H N -0.689 118.350 119.070 -0.051 0.000 2.387 196 H HA -0.080 4.477 4.556 0.001 0.000 0.299 196 H C 2.188 177.429 175.328 -0.146 0.000 1.090 196 H CA 1.041 57.059 56.048 -0.050 0.000 1.332 196 H CB 0.090 29.952 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.560 120.445 121.223 -0.364 0.000 2.141 197 L HA -0.054 4.286 4.340 0.001 0.000 0.209 197 L C 1.937 178.363 176.870 -0.739 0.000 1.094 197 L CA 1.418 55.610 54.840 -1.081 0.000 0.763 197 L CB -0.748 40.277 42.059 -1.723 0.000 0.908 197 L HN 0.152 nan 8.230 nan 0.000 0.437 198 L N -0.563 120.439 121.223 -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 0.774 55.519 54.840 -0.160 0.000 0.755 198 L CB -0.414 41.584 42.059 -0.101 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.094 119.750 119.914 -0.116 0.000 2.358 199 V HA -0.258 3.863 4.120 0.001 0.000 0.246 199 V C 2.728 178.870 176.094 0.080 0.000 1.047 199 V CA 1.712 63.983 62.300 -0.047 0.000 1.035 199 V CB -0.855 30.910 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.112 122.789 122.820 0.136 0.000 1.940 200 A HA -0.311 4.010 4.320 0.001 0.000 0.219 200 A C 2.109 179.934 177.584 0.402 0.000 1.176 200 A CA 2.399 54.629 52.037 0.323 0.000 0.631 200 A CB -0.835 18.398 19.000 0.389 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.446 201 H N -0.595 118.624 119.070 0.248 0.000 2.293 201 H HA 0.016 4.572 4.556 0.001 0.000 0.300 201 H C 2.131 177.563 175.328 0.172 0.000 1.082 201 H CA 2.133 58.361 56.048 0.300 0.000 1.308 201 H CB -0.705 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 -0.287 3.673 3.960 0.001 0.000 0.218 202 G HA3 -0.287 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 0.806 45.826 45.100 -0.133 0.000 0.767 202 G HN 0.407 nan 8.290 nan 0.000 0.552 203 R N 0.422 120.939 120.500 0.028 0.000 2.096 203 R HA 0.052 4.392 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 1.055 57.189 56.100 0.056 0.000 0.968 203 R CB -0.330 30.032 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 -0.091 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 1.206 53.328 52.037 0.141 0.000 0.627 204 A CB -0.387 18.750 19.000 0.227 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.254 119.624 119.914 -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 0.607 115.145 114.554 -0.027 0.000 2.684 206 T HA -0.165 4.186 4.350 0.001 0.000 0.267 206 T C 1.911 176.615 174.700 0.007 0.000 1.036 206 T CA 1.645 63.736 62.100 -0.015 0.000 1.148 206 T CB -0.343 68.515 68.868 -0.016 0.000 0.863 206 T HN 0.290 nan 8.240 nan 0.000 0.436 207 L N -0.197 121.057 121.223 0.051 0.000 2.042 207 L HA -0.064 4.277 4.340 0.001 0.000 0.210 207 L C 2.277 179.148 176.870 0.003 0.000 1.076 207 L CA 1.379 56.258 54.840 0.064 0.000 0.749 207 L CB -0.581 41.563 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.746 120.563 119.950 -0.223 0.000 2.126 208 F HA -0.243 4.285 4.527 0.001 0.000 0.299 208 F C 2.713 178.285 175.800 -0.379 0.000 1.096 208 F CA 1.478 59.096 58.000 -0.637 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 0.704 121.155 120.500 -0.081 0.000 2.062 209 R HA -0.100 4.241 4.340 0.001 0.000 0.229 209 R C 2.106 178.311 176.300 -0.158 0.000 1.128 209 R CA 1.680 57.716 56.100 -0.107 0.000 0.960 209 R CB -1.185 29.097 30.300 -0.031 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.913 121.041 120.200 -0.120 0.000 2.110 210 E HA -0.102 4.248 4.350 0.001 0.000 0.193 210 E C 1.942 178.459 176.600 -0.138 0.000 0.988 210 E CA 0.791 57.129 56.400 -0.103 0.000 0.804 210 E CB -0.140 29.521 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.029 121.077 121.223 -0.194 0.000 2.551 211 L HA 0.008 4.349 4.340 0.001 0.000 0.228 211 L C 1.571 178.286 176.870 -0.258 0.000 1.153 211 L CA 0.475 55.187 54.840 -0.214 0.000 0.851 211 L CB -0.553 41.358 42.059 -0.247 0.000 0.959 211 L HN 0.317 nan 8.230 nan 0.000 0.451 212 G N 1.520 110.148 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 0.001 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 45.476 45.100 -0.259 0.000 0.692 212 G HN 0.566 nan 8.290 nan 0.000 0.526 213 I N 0.550 120.802 120.570 -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 0.515 38.101 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 0.731 5.201 4.470 0.001 0.000 0.275 214 S C 0.433 175.063 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.165 64.347 63.200 -0.031 0.000 0.892 214 S HN 1.550 nan 8.310 nan 0.000 0.529 215 G N 1.337 110.238 108.800 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 -1.879 173.225 174.900 0.340 0.000 1.299 215 G CA -0.923 44.345 45.100 0.281 0.000 1.018 215 G HN 0.793 nan 8.290 nan 0.000 0.478 216 E N -0.999 119.354 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 0.001 0.000 0.266 216 E C -0.864 175.740 176.600 0.008 0.000 0.901 216 E CA -0.800 55.711 56.400 0.185 0.000 0.782 216 E CB 3.050 32.934 29.700 0.306 0.000 1.228 216 E HN 0.645 nan 8.360 nan 0.000 0.424 217 I N 0.723 121.186 120.570 -0.179 0.000 2.692 217 I HA 0.676 4.847 4.170 0.001 0.000 0.293 217 I C -0.842 174.938 176.117 -0.563 0.000 1.200 217 I CA -0.200 60.860 61.300 -0.400 0.000 1.036 217 I CB 1.679 39.090 38.000 -0.982 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.338 114.713 108.800 -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 -2.168 172.563 174.900 -0.282 0.000 1.273 218 G CA -0.575 44.019 45.100 -0.842 0.000 0.798 218 G HN 0.664 nan 8.290 nan 0.000 0.509 219 I N -0.461 119.977 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.875 4.170 0.001 0.000 0.298 219 I C -0.663 175.466 176.117 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 40.130 38.000 -0.231 0.000 1.235 219 I HN 0.740 nan 8.210 nan 0.000 0.423 220 A N 7.734 130.593 122.820 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 0.362 nan 8.150 nan 0.000 0.484 221 P HA 0.201 nan 4.420 nan 0.000 0.277 221 P C -0.298 177.048 177.300 0.077 0.000 1.240 221 P CA -0.445 62.680 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 -0.835 174.708 175.510 0.056 0.000 1.384 222 N CA -0.232 52.868 53.050 0.082 0.000 1.083 222 N CB -0.861 37.674 38.487 0.080 0.000 1.389 222 N HN 0.095 nan 8.380 nan 0.000 0.521 223 T N 0.911 115.533 114.554 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 3.982 119.690 115.700 0.014 0.000 2.533 224 S HA 0.123 4.593 4.470 0.001 0.000 0.282 224 S C -0.127 174.578 174.600 0.175 0.000 1.304 224 S CA -0.699 57.504 58.200 0.004 0.000 1.063 224 S CB 0.503 63.579 63.200 -0.206 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.957 123.264 121.300 0.012 0.000 2.512 225 W HA 0.606 5.266 4.660 0.000 0.000 0.335 225 W C -0.555 175.944 176.519 -0.033 0.000 1.088 225 W CA -0.934 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 4.021 126.373 122.820 -0.780 0.000 2.455 226 A HA 0.615 4.935 4.320 0.001 0.000 0.300 226 A C -1.809 175.364 177.584 -0.685 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.534 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 -1.840 60.327 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 0.043 nan 4.420 nan 0.000 0.266 228 P C -0.056 177.268 177.300 0.040 0.000 1.215 228 P CA 0.149 63.219 63.100 -0.050 0.000 0.763 228 P CB 0.296 31.960 31.700 -0.059 0.000 0.806 229 Y N 5.890 126.144 120.300 -0.078 0.000 2.114 229 Y HA -0.104 4.446 4.550 0.001 0.000 0.284 229 Y C 0.792 176.673 175.900 -0.032 0.000 1.143 229 Y CA 1.652 59.721 58.100 -0.051 0.000 1.135 229 Y CB 0.186 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 0.030 120.528 120.500 -0.003 0.000 2.778 230 R HA 0.350 4.691 4.340 0.001 0.000 0.277 230 R C -0.075 176.198 176.300 -0.044 0.000 0.977 230 R CA -0.987 55.056 56.100 -0.093 0.000 0.950 230 R CB 1.220 31.488 30.300 -0.052 0.000 1.165 230 R HN -0.037 nan 8.270 nan 0.000 0.474 231 R N 1.958 122.426 120.500 -0.053 0.000 4.576 231 R HA 0.084 4.424 4.340 0.001 0.000 0.185 231 R C -1.029 175.250 176.300 -0.036 0.000 1.837 231 R CA 0.416 56.492 56.100 -0.039 0.000 1.520 231 R CB -0.471 29.809 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.725 115.259 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.504 4.350 0.001 0.000 0.288 232 T C 0.894 175.560 174.700 -0.057 0.000 1.021 232 T CA -0.789 61.290 62.100 -0.035 0.000 1.000 232 T CB 2.431 71.291 68.868 -0.014 0.000 1.034 232 T HN 0.227 nan 8.240 nan 0.000 0.467 233 K N 1.532 121.890 120.400 -0.069 0.000 2.063 233 K HA -0.186 4.134 4.320 0.001 0.000 0.208 233 K C 2.100 178.617 176.600 -0.138 0.000 1.048 233 K CA 2.027 58.255 56.287 -0.098 0.000 0.928 233 K CB 0.008 32.452 32.500 -0.094 0.000 0.713 233 K HN 0.810 nan 8.250 nan 0.000 0.442 234 E N -0.058 120.053 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.132 4.350 0.001 0.000 0.194 234 E C 1.193 177.706 176.600 -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 0.605 120.969 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.611 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 1.175 55.155 54.000 -0.033 0.000 0.837 235 D CB -0.096 40.710 40.800 0.010 0.000 0.981 235 D HN 0.237 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 1.853 178.015 176.300 -0.229 0.000 1.063 236 M CA 1.262 56.462 55.300 -0.166 0.000 1.110 236 M CB -0.205 32.316 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.544 120.604 120.200 -0.234 0.000 2.107 237 E HA -0.090 4.260 4.350 0.001 0.000 0.191 237 E C 2.150 178.559 176.600 -0.317 0.000 0.982 237 E CA 1.030 57.253 56.400 -0.294 0.000 0.809 237 E CB -0.118 29.421 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.624 123.290 122.820 -0.258 0.000 1.972 238 A HA -0.171 4.149 4.320 0.001 0.000 0.219 238 A C 2.298 179.697 177.584 -0.307 0.000 1.169 238 A CA 0.995 52.880 52.037 -0.254 0.000 0.635 238 A CB -0.617 18.323 19.000 -0.099 0.000 0.810 238 A HN 0.336 nan 8.150 nan 0.000 0.446 239 C N -1.271 117.848 119.300 -0.301 0.000 2.467 239 C HA 0.133 4.594 4.460 0.001 0.000 0.279 239 C C 2.465 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.486 59.281 59.018 -0.371 0.000 1.748 239 C CB -1.259 26.244 27.740 -0.395 0.000 1.977 239 C HN 0.658 nan 8.230 nan 0.000 0.501 240 L N 0.610 121.604 121.223 -0.381 0.000 2.093 240 L HA -0.122 4.218 4.340 0.001 0.000 0.208 240 L C 2.792 179.565 176.870 -0.161 0.000 1.085 240 L CA 1.403 56.022 54.840 -0.368 0.000 0.755 240 L CB -0.424 41.310 42.059 -0.543 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.247 119.131 120.500 -0.204 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 0.918 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 2.874 122.632 119.914 -0.260 0.000 2.270 242 V HA -0.273 3.847 4.120 0.001 0.000 0.245 242 V C 2.127 178.246 176.094 0.043 0.000 1.043 242 V CA 2.134 64.333 62.300 -0.169 0.000 1.014 242 V CB -0.609 31.067 31.823 -0.245 0.000 0.645 242 V HN 0.556 nan 8.190 nan 0.000 0.447 243 N N 0.593 119.270 118.700 -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 1.316 54.407 53.050 0.068 0.000 0.906 243 N CB -0.098 38.373 38.487 -0.026 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.320 110.283 108.800 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 2.200 123.441 121.300 -0.099 0.000 3.047 245 W HA 0.203 4.864 4.660 0.000 0.000 0.250 245 W C 1.482 177.991 176.519 -0.018 0.000 1.314 245 W CA 1.062 58.285 57.345 -0.203 0.000 1.540 245 W CB -1.032 28.178 29.460 -0.417 0.000 1.127 245 W HN 0.324 nan 8.180 nan 0.000 0.679 246 S N -0.784 114.892 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.827 4.470 0.001 0.000 0.226 246 S C 1.728 176.518 174.600 0.316 0.000 1.054 246 S CA 0.657 58.789 58.200 -0.114 0.000 0.910 246 S CB -0.044 62.799 63.200 -0.594 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.232 110.230 108.800 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 0.335 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 0.126 120.792 120.400 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 0.498 54.790 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 0.140 121.494 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 0.001 0.000 0.281 249 W C 0.719 177.141 176.519 -0.161 0.000 1.219 249 W CA 1.062 58.373 57.345 -0.057 0.000 1.220 249 W CB -0.015 29.291 29.460 -0.257 0.000 1.127 249 W HN 0.142 nan 8.180 nan 0.000 0.556 250 Y N -0.894 119.556 120.300 0.250 0.000 2.500 250 Y HA 0.091 4.642 4.550 0.001 0.000 0.284 250 Y C 2.409 178.290 175.900 -0.030 0.000 1.118 250 Y CA 0.535 58.662 58.100 0.045 0.000 1.241 250 Y CB -0.973 37.516 38.460 0.047 0.000 1.171 250 Y HN -0.286 nan 8.280 nan 0.000 0.540 251 L N -0.140 121.189 121.223 0.175 0.000 2.156 251 L HA -0.142 4.198 4.340 0.001 0.000 0.208 251 L C 1.448 178.409 176.870 0.152 0.000 1.095 251 L CA 1.147 56.022 54.840 0.059 0.000 0.770 251 L CB -0.302 41.602 42.059 -0.257 0.000 0.914 251 L HN 0.150 nan 8.230 nan 0.000 0.439 252 D N -0.016 120.527 120.400 0.240 0.000 2.097 252 D HA -0.117 4.523 4.640 0.001 0.000 0.195 252 D C -0.576 175.742 176.300 0.030 0.000 0.989 252 D CA 1.245 55.424 54.000 0.299 0.000 0.827 252 D CB -1.311 39.721 40.800 0.388 0.000 0.966 252 D HN 0.206 nan 8.370 nan 0.000 0.456 253 P HA -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.387 178.561 177.300 -0.211 0.000 1.148 253 P CA 0.817 63.720 63.100 -0.328 0.000 0.803 253 P CB 0.121 31.469 31.700 -0.587 0.000 0.782 254 I N -2.958 117.547 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.971 4.170 0.001 0.000 0.243 254 I C 1.941 177.989 176.117 -0.116 0.000 1.094 254 I CA 1.442 62.707 61.300 -0.058 0.000 1.393 254 I CB -0.442 37.531 38.000 -0.044 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.628 119.507 120.300 -0.276 0.000 2.397 255 Y HA -0.009 4.541 4.550 0.001 0.000 0.292 255 Y C 1.673 177.256 175.900 -0.528 0.000 1.115 255 Y CA 1.106 58.937 58.100 -0.448 0.000 1.208 255 Y CB 0.097 38.097 38.460 -0.768 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.051 117.887 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.951 4.527 0.001 0.000 0.314 256 F C 1.686 177.102 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.923 58.000 -0.203 0.000 1.217 256 F CB 0.071 39.050 39.000 -0.034 0.000 1.056 256 F HN -0.075 nan 8.300 nan 0.000 0.577 257 G N 1.442 109.760 108.800 -0.804 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 -0.097 174.652 174.900 -0.252 0.000 1.024 257 G CA 0.407 45.115 45.100 -0.653 0.000 0.755 257 G HN 0.541 nan 8.290 nan 0.000 0.507 258 E N -1.378 118.708 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.900 4.350 0.001 0.000 0.280 258 E C -0.901 175.610 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.940 56.400 -0.136 0.000 0.782 258 E CB 0.919 30.608 29.700 -0.019 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.637 121.832 120.300 -0.174 0.000 2.457 259 Y HA 0.178 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 -1.572 56.336 58.100 -0.319 0.000 1.437 259 Y CB 0.371 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 0.316 177.612 177.300 -0.006 0.000 1.199 260 P CA -0.071 63.057 63.100 0.047 0.000 0.763 260 P CB 1.060 32.688 31.700 -0.120 0.000 0.790 261 K N 3.588 124.042 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 0.001 0.000 0.214 261 K C 1.897 178.579 176.600 0.136 0.000 1.051 261 K CA 1.885 58.248 56.287 0.126 0.000 0.931 261 K CB -1.065 31.521 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.266 119.754 119.950 0.117 0.000 2.202 262 F HA -0.163 4.365 4.527 0.001 0.000 0.301 262 F C 1.960 177.829 175.800 0.115 0.000 1.082 262 F CA 0.892 58.946 58.000 0.091 0.000 1.313 262 F CB -0.660 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 0.675 119.964 119.600 -0.517 0.000 2.236 263 M HA 0.027 4.508 4.480 0.001 0.000 0.266 263 M C 2.351 178.685 176.300 0.058 0.000 1.070 263 M CA 1.079 56.196 55.300 -0.306 0.000 1.137 263 M CB -1.226 31.222 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 2.069 179.067 176.870 0.213 0.000 1.073 264 L CA 1.247 56.274 54.840 0.311 0.000 0.748 264 L CB -0.736 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 0.164 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 0.727 121.988 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.399 4.660 0.001 0.000 0.309 266 W C 1.777 178.236 176.519 -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 0.908 121.280 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.357 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 0.289 120.595 120.200 0.177 0.000 2.085 268 E HA -0.264 4.087 4.350 0.001 0.000 0.194 268 E C 2.161 178.745 176.600 -0.026 0.000 0.994 268 E CA 1.208 57.648 56.400 0.067 0.000 0.801 268 E CB -0.306 29.430 29.700 0.061 0.000 0.743 268 E HN 0.464 nan 8.360 nan 0.000 0.453 269 N N 0.270 118.921 118.700 -0.082 0.000 2.364 269 N HA -0.140 4.600 4.740 0.001 0.000 0.183 269 N C 1.694 177.096 175.510 -0.179 0.000 1.022 269 N CA 0.647 53.602 53.050 -0.157 0.000 0.883 269 N CB 0.049 38.385 38.487 -0.251 0.000 0.965 269 N HN 0.258 nan 8.380 nan 0.000 0.438 270 L N -0.529 120.609 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.551 4.340 0.001 0.000 0.225 270 L C 1.077 177.805 176.870 -0.237 0.000 1.119 270 L CA 0.400 55.191 54.840 -0.082 0.000 0.871 270 L CB 0.138 42.285 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.438 108.218 108.800 -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 -0.588 0.000 1.058 271 G CA -0.523 44.343 45.100 -0.390 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.560 119.721 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.275 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 -0.970 57.086 58.100 -0.072 0.000 1.052 272 Y CB 2.209 40.590 38.460 -0.132 0.000 1.215 272 Y HN 0.139 nan 8.280 nan 0.000 0.451 273 K N 3.495 123.931 120.400 0.060 0.000 2.523 273 K HA 0.402 4.722 4.320 0.001 0.000 0.257 273 K C -3.099 173.465 176.600 -0.060 0.000 0.932 273 K CA -2.142 54.154 56.287 0.014 0.000 0.812 273 K CB 2.630 35.132 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.077 nan 4.420 nan 0.000 0.271 274 P C -2.444 174.696 177.300 -0.267 0.000 1.216 274 P CA -1.235 61.728 63.100 -0.228 0.000 0.771 274 P CB 0.111 31.564 31.700 -0.411 0.000 0.864 275 P HA 0.149 nan 4.420 nan 0.000 0.238 275 P C 0.089 177.277 177.300 -0.186 0.000 1.729 275 P CA 0.091 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.487 31.232 31.700 0.032 0.000 1.980 276 I N 1.689 122.093 120.570 -0.278 0.000 2.421 276 I HA 0.061 4.231 4.170 0.001 0.000 0.291 276 I C 0.752 176.915 176.117 0.077 0.000 1.089 276 I CA -0.369 60.852 61.300 -0.132 0.000 1.354 276 I CB 0.782 38.738 38.000 -0.073 0.000 1.413 276 I HN -0.062 nan 8.210 nan 0.000 0.513 277 V N 5.659 125.691 119.914 0.197 0.000 2.509 277 V HA 0.052 4.173 4.120 0.001 0.000 0.284 277 V C 0.290 176.455 176.094 0.118 0.000 1.047 277 V CA -0.587 61.797 62.300 0.139 0.000 0.952 277 V CB 1.633 33.545 31.823 0.148 0.000 0.988 277 V HN 0.686 nan 8.190 nan 0.000 0.469 278 D N 3.317 123.765 120.400 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 0.391 41.220 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.545 112.385 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.659 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 45.518 45.100 0.060 0.000 0.622 279 G HN 0.561 nan 8.290 nan 0.000 0.507 280 D N 0.772 121.231 120.400 0.098 0.000 2.106 280 D HA -0.096 4.545 4.640 0.001 0.000 0.191 280 D C 2.702 179.046 176.300 0.073 0.000 0.997 280 D CA 1.677 55.740 54.000 0.106 0.000 0.834 280 D CB -0.221 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 1.262 56.573 55.300 0.017 0.000 1.097 281 M CB -1.015 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 0.299 120.539 120.200 0.067 0.000 2.152 282 E HA 0.007 4.357 4.350 0.001 0.000 0.192 282 E C 2.210 178.846 176.600 0.059 0.000 0.983 282 E CA 0.695 57.145 56.400 0.084 0.000 0.818 282 E CB -0.367 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 -0.083 4.258 4.340 0.001 0.000 0.208 283 L C 2.133 179.014 176.870 0.017 0.000 1.085 283 L CA 0.929 55.782 54.840 0.021 0.000 0.755 283 L CB -0.335 41.737 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.272 119.311 120.570 0.023 0.000 2.439 284 I HA -0.209 3.962 4.170 0.001 0.000 0.251 284 I C 1.439 177.598 176.117 0.070 0.000 1.139 284 I CA 0.477 61.795 61.300 0.030 0.000 1.438 284 I CB -0.365 37.609 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.516 122.551 119.070 -0.058 0.000 3.775 285 H HA 0.143 4.699 4.556 0.001 0.000 0.200 285 H C -0.359 174.919 175.328 -0.083 0.000 1.655 285 H CA 0.031 56.037 56.048 -0.069 0.000 1.359 285 H CB -0.683 29.053 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.955 121.750 119.800 -0.009 0.000 2.322 286 Q HA 0.327 4.668 4.340 0.001 0.000 0.265 286 Q C -2.459 173.447 176.000 -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 30.349 28.738 -0.118 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.044 nan 4.420 nan 0.000 0.263 287 P C -0.353 176.821 177.300 -0.210 0.000 1.195 287 P CA 0.319 63.283 63.100 -0.227 0.000 0.762 287 P CB 0.227 31.833 31.700 -0.157 0.000 0.799 288 I N -0.665 119.737 120.570 -0.280 0.000 2.648 288 I HA 0.418 4.589 4.170 0.001 0.000 0.304 288 I C 0.470 176.497 176.117 -0.150 0.000 1.009 288 I CA -0.704 60.461 61.300 -0.225 0.000 1.114 288 I CB 2.027 39.891 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.051 123.385 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.722 4.640 0.001 0.000 0.208 289 D C -0.083 176.362 176.300 0.242 0.000 0.962 289 D CA 1.506 55.553 54.000 0.080 0.000 0.865 289 D CB 0.159 41.067 40.800 0.180 0.000 0.939 289 D HN 0.560 nan 8.370 nan 0.000 0.510 290 F N -1.248 118.773 119.950 0.118 0.000 2.773 290 F HA 0.494 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 0.904 40.046 39.000 0.237 0.000 1.323 290 F HN -0.392 nan 8.300 nan 0.000 0.457 291 I N 1.511 122.301 120.570 0.368 0.000 2.436 291 I HA 0.577 4.748 4.170 0.001 0.000 0.289 291 I C 0.047 176.406 176.117 0.402 0.000 1.010 291 I CA -1.106 60.328 61.300 0.224 0.000 1.098 291 I CB 2.009 40.048 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.338 116.354 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.447 3.960 0.001 0.000 0.306 292 G HA3 0.487 4.447 3.960 0.001 0.000 0.306 292 G C -0.322 174.675 174.900 0.162 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 2.798 123.449 120.570 0.134 0.000 2.325 293 I HA 0.187 4.358 4.170 0.001 0.000 0.291 293 I C -0.535 175.630 176.117 0.081 0.000 1.019 293 I CA -0.920 60.443 61.300 0.106 0.000 1.302 293 I CB 1.126 39.186 38.000 0.101 0.000 1.401 293 I HN 0.289 nan 8.210 nan 0.000 0.485 294 N N 6.978 125.729 118.700 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 39.799 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.776 121.982 120.300 -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 4.808 4.550 0.000 0.000 0.274 296 Y C 0.572 176.298 175.900 -0.290 0.000 1.177 296 Y CA 0.486 58.473 58.100 -0.189 0.000 1.123 296 Y CB 1.052 39.561 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.538 113.701 114.554 -0.524 0.000 2.718 297 T HA 0.629 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 -0.103 0.000 0.997 297 T CB 1.097 70.020 68.868 0.091 0.000 1.504 297 T HN 0.181 nan 8.240 nan 0.000 0.497 298 S N 0.378 116.230 115.700 0.253 0.000 2.596 298 S HA 0.861 5.331 4.470 0.001 0.000 0.270 298 S C -0.606 174.011 174.600 0.029 0.000 1.155 298 S CA -0.339 58.012 58.200 0.252 0.000 0.827 298 S CB 1.399 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 0.482 116.134 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 0.001 0.000 0.316 299 S C -0.708 173.760 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.287 64.413 63.200 -0.124 0.000 1.276 299 S HN 0.984 nan 8.310 nan 0.000 0.565 300 M N 2.178 121.674 119.600 -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 33.038 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 -1.284 174.168 175.510 -0.096 0.000 1.186 301 N CA -0.700 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.431 39.801 38.487 -0.195 0.000 1.219 301 N HN 0.651 nan 8.380 nan 0.000 0.525 302 R N -0.673 119.763 120.500 -0.107 0.000 2.707 302 R HA 0.390 4.730 4.340 0.001 0.000 0.272 302 R C -1.503 174.790 176.300 -0.012 0.000 1.011 302 R CA -0.903 55.186 56.100 -0.019 0.000 0.893 302 R CB 0.495 30.791 30.300 -0.007 0.000 1.233 302 R HN 0.453 nan 8.270 nan 0.000 0.464 303 Y N 2.378 122.630 120.300 -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 0.313 58.366 58.100 -0.079 0.000 1.422 303 Y CB 0.708 39.135 38.460 -0.055 0.000 1.271 303 Y HN 0.782 nan 8.280 nan 0.000 0.550 304 N N 7.540 125.832 118.700 -0.679 0.000 2.699 304 N HA 0.241 4.981 4.740 0.001 0.000 0.271 304 N C -2.713 172.461 175.510 -0.561 0.000 1.216 304 N CA -1.605 51.110 53.050 -0.558 0.000 0.844 304 N CB 1.948 40.272 38.487 -0.273 0.000 1.462 304 N HN 0.258 nan 8.380 nan 0.000 0.555 305 P HA 0.065 nan 4.420 nan 0.000 0.226 305 P C 0.716 177.927 177.300 -0.148 0.000 1.153 305 P CA 0.642 63.563 63.100 -0.298 0.000 0.777 305 P CB 0.202 31.781 31.700 -0.202 0.000 0.794 306 G N -0.271 108.437 108.800 -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 -0.317 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 -0.433 119.736 120.200 -0.053 0.000 2.118 307 E HA -0.175 4.176 4.350 0.001 0.000 0.195 307 E C 2.764 179.334 176.600 -0.051 0.000 0.992 307 E CA 1.042 57.419 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 4.197 4.320 0.001 0.000 0.220 308 A C 2.350 179.875 177.584 -0.100 0.000 1.164 308 A CA 1.672 53.661 52.037 -0.080 0.000 0.643 308 A CB -0.819 18.128 19.000 -0.089 0.000 0.806 308 A HN 0.365 nan 8.150 nan 0.000 0.451 309 G N -1.570 107.161 108.800 -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 1.134 175.972 174.900 -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 -0.181 108.583 108.800 -0.061 0.000 2.693 310 G HA2 -0.275 3.686 3.960 0.001 0.000 0.226 310 G HA3 -0.275 3.686 3.960 0.001 0.000 0.226 310 G C 0.966 175.875 174.900 0.015 0.000 1.354 310 G CA 0.194 45.277 45.100 -0.028 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.351 119.273 119.600 0.040 0.000 2.149 311 M HA 0.038 4.519 4.480 0.001 0.000 0.261 311 M C 2.298 178.722 176.300 0.207 0.000 1.064 311 M CA 2.064 57.432 55.300 0.114 0.000 1.102 311 M CB -0.806 31.871 32.600 0.130 0.000 1.369 311 M HN 0.521 nan 8.290 nan 0.000 0.408 312 L N -0.158 120.994 121.223 -0.118 0.000 2.591 312 L HA 0.055 4.395 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 54.466 54.840 -0.401 0.000 0.880 312 L CB -0.264 41.296 42.059 -0.832 0.000 1.033 312 L HN 0.253 nan 8.230 nan 0.000 0.450 313 S N 0.247 115.958 115.700 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 -0.118 0.000 1.023 313 S CA 0.951 59.153 58.200 0.003 0.000 1.114 313 S CB -1.069 62.299 63.200 0.281 0.000 0.907 313 S HN 0.516 nan 8.310 nan 0.000 0.470 314 S N 0.775 116.359 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.861 4.470 0.001 0.000 0.262 314 S C -0.674 173.811 174.600 -0.192 0.000 1.229 314 S CA -0.628 57.451 58.200 -0.202 0.000 1.151 314 S CB 0.930 63.953 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.823 123.919 120.200 -0.172 0.000 2.229 315 E HA 0.578 4.929 4.350 0.001 0.000 0.283 315 E C -0.100 176.392 176.600 -0.181 0.000 1.030 315 E CA -0.516 55.784 56.400 -0.167 0.000 0.836 315 E CB 1.036 30.636 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 0.446 4.766 4.320 0.001 0.000 0.270 316 A C -0.309 177.171 177.584 -0.173 0.000 1.121 316 A CA -0.404 51.537 52.037 -0.161 0.000 0.800 316 A CB 0.336 19.261 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.752 122.200 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 0.001 0.000 0.289 317 I C 0.634 176.681 176.117 -0.117 0.000 1.010 317 I CA -0.449 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.976 39.698 38.000 -0.464 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.803 121.463 115.700 -0.067 0.000 2.546 318 S HA 0.115 4.585 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 0.062 58.256 58.200 -0.010 0.000 1.069 318 S CB 0.381 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 4.321 123.949 119.600 0.046 0.000 2.556 319 M HA 0.179 4.660 4.480 0.001 0.000 0.245 319 M C 1.772 178.128 176.300 0.094 0.000 1.128 319 M CA 0.650 55.998 55.300 0.081 0.000 1.069 319 M CB -0.272 32.386 32.600 0.096 0.000 1.469 319 M HN 0.987 nan 8.290 nan 0.000 0.494 320 G N 1.256 110.106 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.704 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 -0.761 176.916 177.584 0.156 0.000 1.089 321 A CA -0.348 51.782 52.037 0.156 0.000 0.797 321 A CB 0.245 19.370 19.000 0.208 0.000 1.047 321 A HN 0.349 nan 8.150 nan 0.000 0.494 322 P HA 0.237 nan 4.420 nan 0.000 0.269 322 P C -0.884 176.537 177.300 0.201 0.000 1.209 322 P CA 0.171 63.372 63.100 0.169 0.000 0.776 322 P CB 0.581 32.385 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 4.785 4.320 0.001 0.000 0.244 323 K C 0.522 177.195 176.600 0.122 0.000 0.973 323 K CA -0.728 55.656 56.287 0.162 0.000 0.828 323 K CB 1.466 34.040 32.500 0.123 0.000 1.226 323 K HN 0.458 nan 8.250 nan 0.000 0.437 324 T N -2.115 112.424 114.554 -0.025 0.000 2.788 324 T HA 0.090 4.440 4.350 0.001 0.000 0.280 324 T C 0.619 175.141 174.700 -0.297 0.000 0.984 324 T CA -0.553 61.325 62.100 -0.369 0.000 0.972 324 T CB 0.458 68.888 68.868 -0.730 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.355 119.809 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.636 4.640 0.001 0.000 0.216 325 D C 1.367 177.495 176.300 -0.286 0.000 0.968 325 D CA 0.501 54.370 54.000 -0.218 0.000 0.899 325 D CB -0.133 40.589 40.800 -0.131 0.000 0.907 325 D HN 0.580 nan 8.370 nan 0.000 0.514 326 I N -0.957 119.316 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.262 4.170 0.001 0.000 0.326 326 I C 1.055 176.941 176.117 -0.384 0.000 1.283 326 I CA 0.435 61.420 61.300 -0.524 0.000 1.161 326 I CB 0.217 37.668 38.000 -0.914 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.207 108.866 108.800 -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 -0.341 174.696 174.900 0.229 0.000 0.984 327 G CA -0.328 44.779 45.100 0.012 0.000 0.660 327 G HN 0.236 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 0.630 5.292 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 29.730 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 -0.069 176.759 176.600 0.380 0.000 1.046 329 E CA -0.264 56.309 56.400 0.289 0.000 0.908 329 E CB 0.939 30.772 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 -0.559 175.837 176.117 0.465 0.000 1.046 330 I CA -0.127 61.465 61.300 0.487 0.000 1.282 330 I CB -0.368 37.904 38.000 0.453 0.000 1.409 330 I HN 0.534 nan 8.210 nan 0.000 0.484 331 Y N 5.925 126.440 120.300 0.358 0.000 2.592 331 Y HA 0.514 5.064 4.550 0.000 0.000 0.354 331 Y C 1.009 177.070 175.900 0.268 0.000 1.063 331 Y CA -0.639 57.629 58.100 0.280 0.000 1.205 331 Y CB 1.267 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 1.741 124.475 122.820 -0.142 0.000 1.948 332 A HA -0.227 4.094 4.320 0.001 0.000 0.220 332 A C 1.998 179.337 177.584 -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 -0.733 119.177 120.200 -0.484 0.000 2.265 333 E HA -0.098 4.252 4.350 0.001 0.000 0.196 333 E C 1.931 178.420 176.600 -0.184 0.000 0.996 333 E CA 0.738 56.916 56.400 -0.371 0.000 0.832 333 E CB -0.365 29.044 29.700 -0.486 0.000 0.756 333 E HN 0.595 nan 8.360 nan 0.000 0.491 334 G N 0.914 109.688 108.800 -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 1.462 175.947 174.900 -0.692 0.000 1.127 334 G CA 0.297 45.443 45.100 0.076 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 -0.885 0.000 1.994 335 L HA -0.088 4.253 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 1.820 56.121 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.477 42.059 -0.392 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.039 121.120 120.300 -0.365 0.000 2.128 336 Y HA -0.321 4.229 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 -0.247 0.000 1.149 336 Y CB -0.368 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 0.239 120.379 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.452 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 1.514 55.163 54.000 -0.585 0.000 0.833 337 D CB -0.598 40.002 40.800 -0.333 0.000 0.954 337 D HN 0.417 nan 8.370 nan 0.000 0.455 338 L N 0.588 121.105 121.223 -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 1.335 55.606 54.840 -0.948 0.000 0.749 338 L CB -0.564 41.118 42.059 -0.630 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.944 120.068 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.142 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 1.253 55.975 54.840 -0.196 0.000 0.747 339 L CB -0.543 41.422 42.059 -0.156 0.000 0.896 339 L HN 0.259 nan 8.230 nan 0.000 0.432 340 R N -0.282 119.994 120.500 -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 1.688 57.589 56.100 -0.331 0.000 0.960 340 R CB -0.906 29.053 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.451 120.623 120.300 -0.214 0.000 2.114 341 Y HA -0.212 4.339 4.550 0.001 0.000 0.284 341 Y C 2.018 177.931 175.900 0.022 0.000 1.143 341 Y CA 2.562 60.637 58.100 -0.042 0.000 1.135 341 Y CB -0.574 37.913 38.460 0.045 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.691 115.355 114.554 0.182 0.000 2.746 342 T HA -0.196 4.154 4.350 0.001 0.000 0.267 342 T C 2.085 176.855 174.700 0.115 0.000 1.039 342 T CA 1.395 63.644 62.100 0.249 0.000 1.142 342 T CB -0.779 68.213 68.868 0.205 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.988 124.813 122.820 0.008 0.000 1.902 343 A HA -0.143 4.178 4.320 0.001 0.000 0.217 343 A C 2.117 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.660 53.688 52.037 -0.016 0.000 0.623 343 A CB -0.551 18.427 19.000 -0.037 0.000 0.818 343 A HN 0.354 nan 8.150 nan 0.000 0.443 344 D N -0.482 119.848 120.400 -0.116 0.000 2.084 344 D HA -0.130 4.511 4.640 0.001 0.000 0.196 344 D C 1.927 178.098 176.300 -0.216 0.000 0.985 344 D CA 1.617 55.528 54.000 -0.149 0.000 0.826 344 D CB -0.315 40.385 40.800 -0.167 0.000 0.978 344 D HN 0.554 nan 8.370 nan 0.000 0.456 345 K N -0.218 119.946 120.400 -0.395 0.000 2.057 345 K HA -0.127 4.194 4.320 0.001 0.000 0.206 345 K C 1.046 177.335 176.600 -0.518 0.000 1.050 345 K CA 0.958 56.903 56.287 -0.570 0.000 0.935 345 K CB -0.042 31.869 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 0.869 176.699 175.900 -0.117 0.000 1.170 346 Y CA 0.058 58.002 58.100 -0.260 0.000 1.265 346 Y CB 0.661 38.680 38.460 -0.735 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.332 110.158 108.800 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 0.228 175.167 174.900 0.065 0.000 1.042 347 G CA 0.207 45.349 45.100 0.070 0.000 0.791 347 G HN 0.550 nan 8.290 nan 0.000 0.502 348 N N -1.063 117.662 118.700 0.041 0.000 2.688 348 N HA -0.130 4.611 4.740 0.001 0.000 0.258 348 N C -1.017 174.527 175.510 0.057 0.000 1.016 348 N CA 1.325 54.397 53.050 0.036 0.000 0.747 348 N CB -0.217 38.284 38.487 0.024 0.000 0.895 348 N HN 0.633 nan 8.380 nan 0.000 0.543 349 P HA 0.137 nan 4.420 nan 0.000 0.279 349 P C -0.298 177.040 177.300 0.064 0.000 1.282 349 P CA -0.248 62.918 63.100 0.110 0.000 0.788 349 P CB 0.390 32.200 31.700 0.184 0.000 1.139 350 T N 0.955 115.548 114.554 0.065 0.000 2.888 350 T HA 0.255 4.606 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 0.307 62.380 62.100 -0.045 0.000 1.147 350 T CB -0.455 68.383 68.868 -0.049 0.000 0.931 350 T HN 0.162 nan 8.240 nan 0.000 0.541 351 L N 3.476 124.582 121.223 -0.196 0.000 2.362 351 L HA 0.583 4.924 4.340 0.001 0.000 0.271 351 L C -1.188 175.506 176.870 -0.293 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 2.413 122.746 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.958 4.550 0.001 0.000 0.336 352 Y C 0.031 175.900 175.900 -0.052 0.000 0.979 352 Y CA -0.671 57.385 58.100 -0.074 0.000 1.080 352 Y CB 1.921 40.246 38.460 -0.225 0.000 1.190 352 Y HN 0.363 nan 8.280 nan 0.000 0.446 353 I N 3.930 124.569 120.570 0.114 0.000 2.357 353 I HA 0.008 4.179 4.170 0.001 0.000 0.300 353 I C 0.990 177.044 176.117 -0.106 0.000 1.159 353 I CA 0.204 61.533 61.300 0.047 0.000 1.339 353 I CB 0.375 38.457 38.000 0.136 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.332 115.831 114.554 -0.091 0.000 3.118 354 T HA 0.117 4.467 4.350 0.001 0.000 0.260 354 T C 0.555 175.190 174.700 -0.108 0.000 1.139 354 T CA 0.448 62.441 62.100 -0.179 0.000 1.085 354 T CB 0.017 68.798 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.380 120.515 120.200 -0.108 0.000 2.397 355 E HA 0.499 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 -0.748 55.605 56.400 -0.077 0.000 0.793 355 E CB 1.596 31.258 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.549 120.131 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.251 4.740 0.001 0.000 0.244 356 N C -1.475 174.158 175.510 0.204 0.000 1.106 356 N CA -0.121 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 0.707 109.740 108.800 0.389 0.000 2.550 357 G HA2 0.815 4.775 3.960 0.001 0.000 0.293 357 G HA3 0.815 4.775 3.960 0.001 0.000 0.293 357 G C -1.831 173.168 174.900 0.166 0.000 1.402 357 G CA -0.136 45.247 45.100 0.470 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.358 121.319 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.965 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 19.795 19.000 -1.153 0.000 1.277 358 A HN 1.911 nan 8.150 nan 0.000 0.425 359 C N 2.544 120.960 119.300 -1.473 0.000 2.225 359 C HA 0.750 5.211 4.460 0.001 0.000 0.328 359 C C -1.501 172.853 174.990 -1.061 0.000 1.187 359 C CA -0.404 57.690 59.018 -1.541 0.000 1.665 359 C CB -2.057 24.653 27.740 -1.717 0.000 2.253 359 C HN 0.547 nan 8.230 nan 0.000 0.497 360 Y N 5.376 125.437 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.928 4.550 0.002 0.000 0.328 360 Y C 0.801 176.617 175.900 -0.140 0.000 0.992 360 Y CA -0.811 57.157 58.100 -0.220 0.000 1.151 360 Y CB 0.935 39.301 38.460 -0.156 0.000 1.150 360 Y HN 0.598 nan 8.280 nan 0.000 0.450 361 N N 2.023 120.756 118.700 0.055 0.000 2.471 361 N HA -0.012 4.728 4.740 0.001 0.000 0.205 361 N C -0.899 174.657 175.510 0.076 0.000 1.251 361 N CA 0.163 53.242 53.050 0.048 0.000 0.843 361 N CB -0.261 38.242 38.487 0.027 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 0.207 4.848 4.640 0.001 0.000 0.240 362 D C 1.128 177.468 176.300 0.068 0.000 1.142 362 D CA 0.555 54.585 54.000 0.050 0.000 0.872 362 D CB 0.785 41.599 40.800 0.023 0.000 1.173 362 D HN 0.182 nan 8.370 nan 0.000 0.467 363 G N 0.890 109.698 108.800 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 0.907 121.914 121.223 -0.360 0.000 2.410 364 L HA 0.314 4.654 4.340 0.001 0.000 0.273 364 L C 0.942 177.716 176.870 -0.160 0.000 1.152 364 L CA 0.366 55.026 54.840 -0.300 0.000 0.855 364 L CB 1.177 43.048 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.743 118.362 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.832 4.470 0.001 0.000 0.270 365 S C 1.400 175.978 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.413 58.200 -0.041 0.000 0.988 365 S CB 0.730 63.963 63.200 0.056 0.000 1.006 365 S HN 0.511 nan 8.310 nan 0.000 0.558 366 L N 1.022 122.243 121.223 -0.005 0.000 2.450 366 L HA -0.110 4.230 4.340 0.001 0.000 0.224 366 L C 2.152 179.022 176.870 0.001 0.000 1.149 366 L CA 0.814 55.649 54.840 -0.008 0.000 0.816 366 L CB -0.454 41.605 42.059 0.001 0.000 0.932 366 L HN 0.751 nan 8.230 nan 0.000 0.449 367 D N 0.629 121.045 120.400 0.027 0.000 2.178 367 D HA -0.170 4.471 4.640 0.001 0.000 0.201 367 D C 1.683 177.983 176.300 0.000 0.000 0.980 367 D CA 1.512 55.545 54.000 0.056 0.000 0.842 367 D CB 0.325 41.244 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.391 109.160 108.800 -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 0.428 175.254 174.900 -0.124 0.000 0.990 368 G CA 0.159 45.213 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.826 119.563 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.093 4.340 0.001 0.000 0.264 369 R C -0.770 175.244 176.300 -0.476 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.143 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 2.356 122.700 120.570 -0.376 0.000 2.330 370 I HA 0.163 4.334 4.170 0.001 0.000 0.286 370 I C -0.172 175.789 176.117 -0.259 0.000 1.025 370 I CA -0.264 60.855 61.300 -0.302 0.000 1.197 370 I CB 0.828 38.737 38.000 -0.153 0.000 1.358 370 I HN 0.336 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 -0.002 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 -0.468 29.288 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 0.045 0.000 2.845 372 D HA -0.039 4.602 4.640 0.001 0.000 0.235 372 D C 1.092 177.346 176.300 -0.078 0.000 1.158 372 D CA -0.343 53.641 54.000 -0.025 0.000 0.990 372 D CB 0.538 41.339 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.852 120.603 119.800 -0.082 0.000 2.181 373 Q HA -0.144 4.197 4.340 0.001 0.000 0.205 373 Q C 1.676 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.096 56.824 55.803 -0.123 0.000 0.862 373 Q CB -0.022 28.661 28.738 -0.091 0.000 0.905 373 Q HN 0.501 nan 8.270 nan 0.000 0.429 374 R N -0.360 119.949 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 0.001 0.000 0.235 374 R C 2.345 178.445 176.300 -0.334 0.000 1.127 374 R CA 1.316 57.106 56.100 -0.517 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 0.699 121.085 120.500 -0.190 0.000 2.073 375 R HA -0.023 4.318 4.340 0.001 0.000 0.229 375 R C 2.079 178.387 176.300 0.012 0.000 1.120 375 R CA 1.148 57.334 56.100 0.144 0.000 0.967 375 R CB -0.091 30.303 30.300 0.157 0.000 0.862 375 R HN 0.177 nan 8.270 nan 0.000 0.436 376 I N 1.133 121.576 120.570 -0.210 0.000 2.179 376 I HA -0.298 3.873 4.170 0.001 0.000 0.242 376 I C 1.579 177.367 176.117 -0.549 0.000 1.088 376 I CA 1.350 62.269 61.300 -0.635 0.000 1.357 376 I CB -0.367 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 0.109 120.362 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.400 4.640 0.001 0.000 0.197 377 D C 1.914 178.249 176.300 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 1.598 121.937 120.300 0.064 0.000 2.114 378 Y HA -0.183 4.367 4.550 0.001 0.000 0.284 378 Y C 2.298 178.365 175.900 0.277 0.000 1.143 378 Y CA 1.420 59.660 58.100 0.235 0.000 1.135 378 Y CB -0.489 38.144 38.460 0.289 0.000 0.980 378 Y HN -0.113 nan 8.280 nan 0.000 0.499 379 L N -0.083 121.352 121.223 0.354 0.000 2.012 379 L HA -0.276 4.064 4.340 0.001 0.000 0.210 379 L C 2.836 179.871 176.870 0.275 0.000 1.073 379 L CA 1.302 56.338 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 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.112 122.783 122.820 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 0.241 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 -1.725 117.902 119.600 0.045 0.000 2.108 381 M HA -0.192 4.289 4.480 0.001 0.000 0.261 381 M C 2.125 178.340 176.300 -0.143 0.000 1.066 381 M CA 1.892 57.150 55.300 -0.071 0.000 1.107 381 M CB -0.546 31.992 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.210 118.809 119.070 -0.084 0.000 2.428 382 H HA 0.047 4.604 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 1.092 57.131 56.048 -0.015 0.000 1.350 382 H CB -0.101 29.667 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.189 121.142 121.223 0.181 0.000 2.217 383 L HA -0.091 4.250 4.340 0.001 0.000 0.211 383 L C 1.839 178.825 176.870 0.193 0.000 1.107 383 L CA 0.730 55.700 54.840 0.217 0.000 0.783 383 L CB -0.188 42.027 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.725 119.827 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.928 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 0.873 62.011 61.300 -0.269 0.000 1.404 384 I CB -0.152 37.569 38.000 -0.466 0.000 1.071 384 I HN 0.342 nan 8.210 nan 0.000 0.419 385 Q N 0.479 120.219 119.800 -0.100 0.000 2.172 385 Q HA -0.044 4.297 4.340 0.001 0.000 0.200 385 Q C 2.411 178.426 176.000 0.026 0.000 0.964 385 Q CA 1.485 57.243 55.803 -0.074 0.000 0.855 385 Q CB -0.342 28.333 28.738 -0.105 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.509 123.385 122.820 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 53.995 52.037 0.175 0.000 0.620 386 A CB -0.660 18.559 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.768 114.799 115.700 -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 1.473 59.332 58.200 -0.568 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 1.490 57.530 56.100 -0.100 0.000 0.951 388 R CB -0.726 29.456 30.300 -0.197 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.096 123.993 122.820 0.129 0.000 1.902 389 A HA -0.148 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 1.513 53.666 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 -0.431 120.149 120.570 0.016 0.000 2.226 390 I HA -0.197 3.973 4.170 0.001 0.000 0.245 390 I C 2.299 178.405 176.117 -0.019 0.000 1.100 390 I CA 1.176 62.472 61.300 -0.007 0.000 1.374 390 I CB -0.366 37.588 38.000 -0.077 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.306 120.478 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.119 4.350 0.001 0.000 0.194 391 E C 1.016 177.617 176.600 0.000 0.000 0.989 391 E CA 1.017 57.394 56.400 -0.039 0.000 0.824 391 E CB -0.304 29.356 29.700 -0.066 0.000 0.756 391 E HN 0.393 nan 8.360 nan 0.000 0.477 392 D N -0.606 119.820 120.400 0.042 0.000 2.325 392 D HA 0.078 4.719 4.640 0.001 0.000 0.234 392 D C 0.925 177.259 176.300 0.056 0.000 1.122 392 D CA 0.541 54.589 54.000 0.079 0.000 0.850 392 D CB -0.132 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 0.402 109.223 108.800 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 0.264 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 0.906 121.493 120.570 0.028 0.000 2.529 394 I HA 0.121 4.292 4.170 0.001 0.000 0.284 394 I C 0.411 176.547 176.117 0.032 0.000 1.082 394 I CA -0.566 60.745 61.300 0.018 0.000 1.406 394 I CB 0.607 38.609 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.949 124.662 118.700 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 -0.151 52.910 53.050 0.017 0.000 1.208 395 N CB -0.091 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 0.190 55.094 54.840 0.107 0.000 0.822 396 L CB 0.696 42.890 42.059 0.226 0.000 1.186 396 L HN -0.074 nan 8.230 nan 0.000 0.436 397 K N 3.761 124.102 120.400 -0.098 0.000 2.353 397 K HA 0.489 4.809 4.320 0.001 0.000 0.195 397 K C 0.406 176.762 176.600 -0.406 0.000 1.031 397 K CA 0.404 56.604 56.287 -0.145 0.000 1.079 397 K CB 0.801 33.147 32.500 -0.257 0.000 0.857 397 K HN 0.735 nan 8.250 nan 0.000 0.535 398 G N 0.097 108.597 108.800 -0.500 0.000 2.547 398 G HA2 0.383 4.343 3.960 0.001 0.000 0.291 398 G HA3 0.383 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 -0.641 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 0.366 120.374 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.830 175.124 175.900 0.091 0.000 0.996 399 Y CA -1.157 56.934 58.100 -0.015 0.000 1.046 399 Y CB 2.116 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 6.265 125.623 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.720 4.480 0.001 0.000 0.286 400 M C -1.000 175.072 176.300 -0.379 0.000 0.907 400 M CA -0.817 54.353 55.300 -0.217 0.000 0.935 400 M CB 1.492 33.975 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.223 123.267 120.200 -0.259 0.000 2.384 401 E HA -0.003 4.347 4.350 0.001 0.000 0.266 401 E C -0.859 175.792 176.600 0.084 0.000 1.012 401 E CA -0.289 56.028 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 4.749 126.062 121.300 0.022 0.000 2.303 402 W HA 0.213 4.873 4.660 0.001 0.000 0.318 402 W C -0.532 176.089 176.519 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 4.263 119.282 115.700 -1.134 0.000 3.131 403 S HA -0.283 4.188 4.470 0.001 0.000 0.767 403 S C 0.281 174.682 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.770 58.200 -1.028 0.000 1.466 403 S CB -0.786 61.811 63.200 -1.005 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 4.661 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 2.352 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 0.821 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 -1.265 174.986 176.300 -0.083 0.000 1.244 405 M CA -0.958 54.297 55.300 -0.076 0.000 0.857 405 M CB 1.308 33.861 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.910 123.270 120.400 -0.067 0.000 2.472 406 D HA 0.275 4.915 4.640 0.001 0.000 0.237 406 D C -0.668 175.726 176.300 0.156 0.000 1.141 406 D CA 0.753 54.769 54.000 0.027 0.000 0.875 406 D CB 0.398 41.166 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.292 118.541 118.700 0.220 0.000 3.316 407 N HA 0.281 5.022 4.740 0.001 0.000 0.300 407 N C -1.213 174.367 175.510 0.117 0.000 1.567 407 N CA -0.926 52.260 53.050 0.227 0.000 0.821 407 N CB 0.092 38.585 38.487 0.010 0.000 1.748 407 N HN 0.218 nan 8.380 nan 0.000 0.603 408 F N 0.914 120.705 119.950 -0.265 0.000 2.490 408 F HA 0.243 4.771 4.527 0.001 0.000 0.357 408 F C 0.702 176.061 175.800 -0.735 0.000 1.166 408 F CA -0.382 57.127 58.000 -0.818 0.000 1.116 408 F CB 0.258 38.729 39.000 -0.882 0.000 1.171 408 F HN 0.579 nan 8.300 nan 0.000 0.576 409 E N 7.146 126.804 120.200 -0.903 0.000 2.515 409 E HA 0.141 4.491 4.350 0.001 0.000 0.315 409 E C -0.131 176.056 176.600 -0.689 0.000 1.523 409 E CA 0.087 56.109 56.400 -0.630 0.000 1.704 409 E CB -0.592 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 0.584 121.282 121.300 -1.002 0.000 2.259 410 W HA -0.478 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 1.108 57.939 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.411 29.460 -0.570 0.000 0.892 410 W HN 0.306 nan 8.180 nan 0.000 0.520 411 A N -0.103 122.954 122.820 0.395 0.000 2.070 411 A HA -0.158 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 1.993 54.284 52.037 0.424 0.000 0.656 411 A CB -0.591 18.747 19.000 0.563 0.000 0.800 411 A HN 0.495 nan 8.150 nan 0.000 0.453 412 E N -0.637 119.585 120.200 0.037 0.000 2.427 412 E HA 0.206 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 57.041 56.400 -0.024 0.000 0.864 412 E CB -0.469 29.234 29.700 0.005 0.000 0.813 412 E HN 0.680 nan 8.360 nan 0.000 0.514 413 G N 1.013 109.565 108.800 -0.413 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 45.039 45.100 -0.528 0.000 0.936 413 G HN 0.272 nan 8.290 nan 0.000 0.571 414 Y N 2.006 122.167 120.300 -0.231 0.000 2.482 414 Y HA 0.328 4.878 4.550 0.001 0.000 0.270 414 Y C 2.804 178.639 175.900 -0.109 0.000 1.152 414 Y CA 1.170 59.063 58.100 -0.345 0.000 1.292 414 Y CB -0.119 37.877 38.460 -0.773 0.000 1.070 414 Y HN 0.684 nan 8.280 nan 0.000 0.528 415 G N 0.177 109.004 108.800 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 0.495 45.635 45.100 0.066 0.000 0.760 415 G HN 0.034 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 -0.294 176.050 176.300 0.074 0.000 1.229 416 M CA -0.156 55.141 55.300 -0.005 0.000 1.081 416 M CB 1.439 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 0.396 4.736 4.340 0.001 0.000 0.326 417 R C -0.254 176.009 176.300 -0.061 0.000 0.986 417 R CA -0.173 55.953 56.100 0.044 0.000 0.847 417 R CB 1.030 31.350 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 1.531 177.294 175.800 -0.062 0.000 1.095 418 F CA -0.280 57.710 58.000 -0.016 0.000 1.244 418 F CB 0.929 39.993 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 -0.207 121.065 121.223 0.082 0.000 2.375 420 L HA 0.142 4.483 4.340 0.001 0.000 0.215 420 L C 0.267 177.211 176.870 0.122 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 -0.119 175.933 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.401 33.134 31.823 -0.150 0.000 0.990 421 V HN 0.126 nan 8.190 nan 0.000 0.430 422 H N 4.568 123.546 119.070 -0.152 0.000 2.722 422 H HA 0.429 4.986 4.556 0.003 0.000 0.328 422 H C -1.224 173.974 175.328 -0.217 0.000 1.067 422 H CA 0.051 56.004 56.048 -0.159 0.000 1.447 422 H CB 1.546 31.221 29.762 -0.144 0.000 1.469 422 H HN 0.405 nan 8.280 nan 0.000 0.544 423 V N 6.605 126.056 119.914 -0.772 0.000 2.444 423 V HA 0.032 4.152 4.120 0.001 0.000 0.294 423 V C 0.248 175.740 176.094 -1.004 0.000 1.022 423 V CA -0.919 60.970 62.300 -0.685 0.000 0.850 423 V CB 1.567 33.025 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.813 123.913 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.776 4.640 0.001 0.000 0.237 424 D C 0.378 176.457 176.300 -0.369 0.000 1.190 424 D CA -0.185 53.619 54.000 -0.327 0.000 0.867 424 D CB 0.979 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 1.950 122.144 120.300 -0.176 0.000 2.483 425 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 425 Y C 1.929 177.721 175.900 -0.179 0.000 1.143 425 Y CA 0.538 58.486 58.100 -0.253 0.000 1.289 425 Y CB 0.050 38.257 38.460 -0.421 0.000 0.983 425 Y HN 0.403 nan 8.280 nan 0.000 0.556 426 D N -1.218 119.183 120.400 0.001 0.000 2.183 426 D HA -0.072 4.568 4.640 0.001 0.000 0.205 426 D C 2.035 178.324 176.300 -0.019 0.000 0.962 426 D CA 1.895 55.893 54.000 -0.003 0.000 0.849 426 D CB -0.273 40.532 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.041 112.492 114.554 -0.035 0.000 3.023 427 T HA 0.197 4.547 4.350 0.001 0.000 0.253 427 T C 1.387 176.057 174.700 -0.049 0.000 1.038 427 T CA -0.197 61.882 62.100 -0.035 0.000 0.962 427 T CB 0.215 69.064 68.868 -0.032 0.000 1.018 427 T HN 0.115 nan 8.240 nan 0.000 0.521 428 L N 0.301 121.479 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.194 4.340 0.001 0.000 0.424 428 L C -0.082 176.732 176.870 -0.093 0.000 1.152 428 L CA -0.213 54.572 54.840 -0.090 0.000 0.974 428 L CB -2.118 39.913 42.059 -0.047 0.000 2.012 428 L HN 0.265 nan 8.230 nan 0.000 0.922 429 V N 0.856 120.717 119.914 -0.088 0.000 2.555 429 V HA 0.192 4.312 4.120 0.001 0.000 0.286 429 V C 1.034 177.076 176.094 -0.086 0.000 1.044 429 V CA 0.039 62.296 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 3.005 123.451 120.500 -0.089 0.000 2.294 430 R HA 0.622 4.963 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 55.610 56.100 -0.107 0.000 0.861 430 R CB 1.503 31.726 30.300 -0.127 0.000 1.104 430 R HN 0.697 nan 8.270 nan 0.000 0.451 431 T N 4.391 118.892 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 0.001 0.000 0.291 431 T C -2.586 172.001 174.700 -0.188 0.000 0.998 431 T CA -1.775 60.253 62.100 -0.119 0.000 0.967 431 T CB 1.972 70.784 68.868 -0.094 0.000 0.954 431 T HN 0.238 nan 8.240 nan 0.000 0.441 432 P HA 0.186 nan 4.420 nan 0.000 0.267 432 P C -0.019 177.087 177.300 -0.325 0.000 1.205 432 P CA -0.223 62.518 63.100 -0.598 0.000 0.765 432 P CB 0.561 31.587 31.700 -1.124 0.000 0.828 433 K N 2.153 122.446 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.437 4.320 0.001 0.000 0.240 433 K C 0.819 177.444 176.600 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 0.285 120.772 120.400 0.145 0.000 2.178 434 D HA -0.137 4.504 4.640 0.001 0.000 0.201 434 D C 1.860 178.345 176.300 0.309 0.000 0.980 434 D CA 1.448 55.624 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 -0.230 115.605 115.700 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 0.286 0.000 0.983 435 S CB -0.804 62.508 63.200 0.186 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.087 122.075 119.950 0.064 0.000 2.051 436 F HA -0.105 4.422 4.527 0.001 0.000 0.296 436 F C 2.120 177.921 175.800 0.001 0.000 1.122 436 F CA 1.438 59.414 58.000 -0.039 0.000 1.201 436 F CB -0.566 38.235 39.000 -0.331 0.000 0.978 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.399 119.131 120.300 0.384 0.000 2.274 437 Y HA -0.217 4.333 4.550 -0.001 0.000 0.290 437 Y C 2.130 178.094 175.900 0.107 0.000 1.145 437 Y CA 1.320 59.542 58.100 0.204 0.000 1.203 437 Y CB -1.485 37.110 38.460 0.225 0.000 0.984 437 Y HN 0.393 nan 8.280 nan 0.000 0.533 438 W N -0.552 120.851 121.300 0.172 0.000 2.378 438 W HA -0.281 4.381 4.660 0.002 0.000 0.313 438 W C 2.361 178.899 176.519 0.030 0.000 1.197 438 W CA 1.744 59.144 57.345 0.091 0.000 1.304 438 W CB -1.060 28.468 29.460 0.114 0.000 1.148 438 W HN 0.119 nan 8.180 nan 0.000 0.494 439 Y N 2.085 122.363 120.300 -0.036 0.000 2.207 439 Y HA -0.253 4.297 4.550 0.001 0.000 0.287 439 Y C 2.575 178.158 175.900 -0.527 0.000 1.156 439 Y CA 2.474 60.359 58.100 -0.358 0.000 1.182 439 Y CB -0.992 37.450 38.460 -0.030 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 2.327 178.611 176.600 -0.525 0.000 1.048 440 K CA 1.642 57.614 56.287 -0.524 0.000 0.927 440 K CB -0.759 31.532 32.500 -0.349 0.000 0.712 440 K HN 0.411 nan 8.250 nan 0.000 0.441 441 G N 0.408 108.929 108.800 -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 1.239 120.606 119.914 -0.913 0.000 2.343 442 V HA -0.147 3.973 4.120 0.001 0.000 0.247 442 V C 2.777 178.166 176.094 -1.175 0.000 1.051 442 V CA 1.481 63.161 62.300 -1.033 0.000 1.036 442 V CB -0.378 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 -0.052 119.731 120.570 -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 1.793 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 0.727 116.082 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.303 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 1.382 59.362 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 0.304 nan 8.310 nan 0.000 0.449 445 R N -0.287 119.904 120.500 -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 -0.395 0.000 1.131 445 R CA 0.941 56.650 56.100 -0.652 0.000 0.955 445 R CB -0.449 29.027 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.760 107.845 108.800 -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 0.319 45.508 45.100 0.148 0.000 0.641 446 G HN 0.378 nan 8.290 nan 0.000 0.527 447 W N -2.067 119.317 121.300 0.140 0.000 3.039 447 W HA 0.819 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 -1.751 55.726 57.345 0.220 0.000 1.134 447 W CB 1.006 30.537 29.460 0.118 0.000 1.493 447 W HN 0.446 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 54.825 54.840 0.404 0.000 0.836 448 L CB 1.486 43.790 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 -0.978 175.502 176.300 0.299 0.000 1.137 449 D CA 0.074 54.297 54.000 0.372 0.000 0.946 449 D CB 0.302 41.349 40.800 0.411 0.000 1.022 449 D HN 0.352 nan 8.370 nan 0.000 0.518 450 L N 0.000 121.423 121.223 0.333 0.000 2.949 450 L HA 0.000 4.341 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