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_O DATA FIRST_RESID 2 DATA SEQUENCE SIHMFPSDFK WGVATAAYQI EGAYNEDGRG MSIWDTFAHT PGKVKNGDNG DATA SEQUENCE NVACDSYHRV EEDVQLLKDL GVKVYRFSIS WPRVLPQGTG EVNRAGLDYY DATA SEQUENCE HRLVDELLAN GIEPFCTLYH WDLPQALQDQ GGWGSRITID AFAEYAELMF DATA SEQUENCE KELGGKIKQW ITFNEPWCMA FLSNYLGVHA PGNKDLQLAI DVSHHLLVAH DATA SEQUENCE GRAVTLFREL GISGEIGIAP NTSWAVPYRR TKEDMEACLR VNGWSGDWYL DATA SEQUENCE DPIYFGEYPK FMLDWYENLG YKPPIVDGDM ELIHQPIDFI GINYYTSSMN DATA SEQUENCE RYNPGEAGGM LSSEAISMGA PKTDIGWEIY AEGLYDLLRY TADKYGNPTL DATA SEQUENCE YITENGACYN DGLSLDGRIH DQRRIDYLAM HLIQASRAIE DGINLKGYME DATA SEQUENCE WSLMDNFEWA EGYGMRFGLV HVDYDTLVRT PKDSFYWYKG VISRGWLDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.394 174.600 -0.344 0.000 1.055 2 S CA 0.000 58.098 58.200 -0.171 0.000 1.107 2 S CB 0.000 63.089 63.200 -0.186 0.000 0.593 3 I N 6.019 126.402 120.570 -0.311 0.000 2.337 3 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 3 I C -0.034 175.877 176.117 -0.343 0.000 1.046 3 I CA -0.354 60.805 61.300 -0.235 0.000 1.324 3 I CB 0.504 38.376 38.000 -0.213 0.000 1.409 3 I HN 0.559 nan 8.210 nan 0.000 0.494 4 H N 7.140 126.268 119.070 0.096 0.000 2.685 4 H HA 0.288 4.844 4.556 -0.000 0.000 0.286 4 H C -0.230 175.115 175.328 0.027 0.000 1.102 4 H CA -0.786 55.265 56.048 0.005 0.000 1.254 4 H CB 1.188 30.970 29.762 0.033 0.000 1.397 4 H HN 0.462 nan 8.280 nan 0.000 0.473 5 M N 2.781 122.369 119.600 -0.019 0.000 2.255 5 M HA 0.316 4.796 4.480 -0.000 0.000 0.336 5 M C -1.314 174.849 176.300 -0.229 0.000 1.135 5 M CA -0.083 55.229 55.300 0.022 0.000 1.145 5 M CB 0.313 32.895 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.054 123.051 119.950 0.078 0.000 2.565 6 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 6 F C -2.036 173.772 175.800 0.014 0.000 1.091 6 F CA -1.859 56.083 58.000 -0.098 0.000 0.915 6 F CB 1.353 40.254 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 0.387 63.611 63.100 0.207 0.000 0.770 7 P CB 0.860 32.697 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 4.306 4.470 -0.000 0.000 0.229 8 S C 1.158 175.887 174.600 0.215 0.000 1.030 8 S CA 1.708 60.033 58.200 0.209 0.000 1.002 8 S CB -0.731 62.558 63.200 0.148 0.000 0.829 8 S HN 0.645 nan 8.310 nan 0.000 0.467 9 D N -0.370 120.147 120.400 0.194 0.000 2.370 9 D HA 0.000 4.640 4.640 -0.000 0.000 0.230 9 D C 0.061 176.466 176.300 0.174 0.000 1.143 9 D CA -0.446 53.651 54.000 0.162 0.000 0.834 9 D CB -0.626 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 2.217 122.189 119.950 0.037 0.000 2.538 10 F HA 0.147 4.673 4.527 -0.000 0.000 0.371 10 F C 0.706 176.395 175.800 -0.185 0.000 1.087 10 F CA -0.379 57.556 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 -0.000 0.000 0.280 11 K C -1.217 175.124 176.600 -0.431 0.000 1.104 11 K CA -0.150 55.913 56.287 -0.373 0.000 0.925 11 K CB 0.299 32.670 32.500 -0.216 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.571 122.845 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.003 4.660 -0.000 0.000 0.313 12 W C 0.887 177.432 176.519 0.044 0.000 1.267 12 W CA -0.110 57.261 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 0.559 109.599 108.800 0.400 0.000 2.682 13 G HA2 0.619 4.579 3.960 -0.000 0.000 0.303 13 G HA3 0.619 4.579 3.960 -0.000 0.000 0.303 13 G C -2.074 173.040 174.900 0.355 0.000 1.341 13 G CA -0.720 44.548 45.100 0.281 0.000 0.784 13 G HN 0.492 nan 8.290 nan 0.000 0.497 14 V N -1.155 118.926 119.914 0.278 0.000 3.147 14 V HA 0.899 5.019 4.120 -0.000 0.000 0.306 14 V C -0.867 175.355 176.094 0.213 0.000 1.209 14 V CA 0.085 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 2.628 125.522 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 -0.000 0.000 0.299 15 A C -0.308 177.222 177.584 -0.090 0.000 1.098 15 A CA 0.068 52.155 52.037 0.083 0.000 0.737 15 A CB 2.193 21.325 19.000 0.219 0.000 1.312 15 A HN 1.585 nan 8.150 nan 0.000 0.414 16 T N -2.391 112.152 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.236 4.350 -0.000 0.000 0.291 16 T C -0.529 174.239 174.700 0.113 0.000 1.095 16 T CA -0.180 61.857 62.100 -0.105 0.000 1.026 16 T CB 1.442 70.330 68.868 0.033 0.000 1.390 16 T HN 2.268 nan 8.240 nan 0.000 0.513 17 A N -0.363 122.478 122.820 0.035 0.000 2.455 17 A HA 0.882 5.202 4.320 -0.000 0.000 0.300 17 A C 1.132 178.696 177.584 -0.032 0.000 1.040 17 A CA -0.338 51.611 52.037 -0.148 0.000 0.697 17 A CB 1.096 19.735 19.000 -0.602 0.000 1.265 17 A HN 1.629 nan 8.150 nan 0.000 0.407 18 A N 1.236 124.100 122.820 0.073 0.000 1.863 18 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 18 A C 1.819 179.476 177.584 0.123 0.000 1.233 18 A CA 2.534 54.690 52.037 0.199 0.000 0.655 18 A CB -1.334 17.846 19.000 0.300 0.000 0.839 18 A HN 1.638 nan 8.150 nan 0.000 0.454 19 Y N 0.795 121.094 120.300 -0.002 0.000 2.403 19 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 19 Y C 2.503 178.250 175.900 -0.255 0.000 1.143 19 Y CA 2.010 60.058 58.100 -0.088 0.000 1.257 19 Y CB -0.200 38.255 38.460 -0.008 0.000 0.984 19 Y HN 0.506 nan 8.280 nan 0.000 0.550 20 Q N -0.632 118.980 119.800 -0.313 0.000 2.245 20 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 20 Q C 1.903 177.793 176.000 -0.184 0.000 0.955 20 Q CA 1.685 57.270 55.803 -0.363 0.000 0.870 20 Q CB 0.182 28.690 28.738 -0.384 0.000 0.945 20 Q HN 0.752 nan 8.270 nan 0.000 0.461 21 I N -4.287 116.214 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 -0.000 0.000 0.315 21 I C 1.580 177.676 176.117 -0.035 0.000 1.262 21 I CA -0.062 61.215 61.300 -0.038 0.000 1.298 21 I CB 0.078 38.085 38.000 0.012 0.000 1.257 21 I HN -0.138 nan 8.210 nan 0.000 0.444 22 E N 2.490 122.675 120.200 -0.024 0.000 2.035 22 E HA 0.030 4.380 4.350 -0.000 0.000 0.204 22 E C 1.437 177.962 176.600 -0.126 0.000 1.025 22 E CA 1.692 58.073 56.400 -0.032 0.000 0.835 22 E CB -0.459 29.246 29.700 0.009 0.000 0.764 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 G N -0.141 108.549 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.224 23 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.224 23 G C 0.237 175.019 174.900 -0.197 0.000 1.341 23 G CA 0.038 45.035 45.100 -0.172 0.000 0.880 23 G HN 1.106 nan 8.290 nan 0.000 0.566 24 A N -2.298 120.441 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.317 4.320 -0.000 0.000 0.300 24 A C 1.199 178.652 177.584 -0.217 0.000 1.499 24 A CA 2.311 54.225 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 -1.147 119.054 120.300 -0.166 0.000 2.333 25 Y HA 0.056 4.605 4.550 -0.000 0.000 0.290 25 Y C 1.139 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.377 59.434 58.100 -0.071 0.000 1.228 25 Y CB -0.241 38.244 38.460 0.042 0.000 0.985 25 Y HN 0.428 nan 8.280 nan 0.000 0.542 26 N N 1.115 119.263 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.901 4.740 -0.000 0.000 0.291 26 N C -1.403 173.895 175.510 -0.353 0.000 1.323 26 N CA -0.157 52.438 53.050 -0.758 0.000 0.934 26 N CB 0.037 37.891 38.487 -1.055 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.512 119.525 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 -0.000 0.000 0.267 27 E C -0.779 175.748 176.600 -0.121 0.000 0.906 27 E CA -0.769 55.539 56.400 -0.154 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 0.950 121.341 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 28 D C 0.669 176.981 176.300 0.021 0.000 1.155 28 D CA 1.603 55.627 54.000 0.041 0.000 0.649 28 D CB -1.268 39.618 40.800 0.143 0.000 1.050 28 D HN 0.964 nan 8.370 nan 0.000 0.425 29 G N 0.308 109.102 108.800 -0.010 0.000 2.160 29 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.251 29 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.251 29 G C 0.344 175.242 174.900 -0.002 0.000 1.008 29 G CA 0.524 45.623 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.543 121.018 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.815 4.340 -0.000 0.000 0.291 30 R C 1.056 177.347 176.300 -0.015 0.000 1.069 30 R CA 0.374 56.460 56.100 -0.022 0.000 1.022 30 R CB 0.126 30.380 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.687 112.499 108.800 0.021 0.000 2.476 31 G HA2 0.259 4.219 3.960 -0.000 0.000 0.286 31 G HA3 0.259 4.219 3.960 -0.000 0.000 0.286 31 G C -0.078 174.847 174.900 0.042 0.000 1.177 31 G CA -0.823 44.284 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.896 120.526 119.600 0.050 0.000 2.243 32 M HA 0.244 4.724 4.480 -0.000 0.000 0.341 32 M C 0.877 177.206 176.300 0.050 0.000 1.130 32 M CA -0.276 55.082 55.300 0.098 0.000 1.162 32 M CB 0.982 33.651 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.094 117.832 115.700 0.063 0.000 2.739 33 S HA 0.574 5.044 4.470 -0.000 0.000 0.306 33 S C 1.162 175.764 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.946 64.191 63.200 0.076 0.000 1.133 33 S HN 0.733 nan 8.310 nan 0.000 0.541 34 I N -2.870 117.697 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.200 4.170 -0.000 0.000 0.254 34 I C 1.659 177.675 176.117 -0.167 0.000 1.156 34 I CA 0.995 62.245 61.300 -0.084 0.000 1.433 34 I CB -0.402 37.528 38.000 -0.116 0.000 1.082 34 I HN 0.627 nan 8.210 nan 0.000 0.432 35 W N 2.157 123.368 121.300 -0.149 0.000 2.518 35 W HA -0.028 4.632 4.660 -0.000 0.000 0.273 35 W C 1.958 178.272 176.519 -0.342 0.000 1.247 35 W CA 1.110 58.307 57.345 -0.245 0.000 1.288 35 W CB -0.127 29.048 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.996 119.301 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 36 D C 2.107 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.117 55.991 54.000 -0.210 0.000 0.826 36 D CB -0.418 40.411 40.800 0.048 0.000 0.973 36 D HN -0.071 nan 8.370 nan 0.000 0.460 37 T N 0.091 114.627 114.554 -0.029 0.000 2.674 37 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 37 T C 1.622 176.352 174.700 0.051 0.000 1.039 37 T CA 0.726 62.857 62.100 0.052 0.000 1.150 37 T CB -0.538 68.356 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 -0.086 4.441 4.527 -0.000 0.000 0.298 38 F C 2.540 178.323 175.800 -0.029 0.000 1.113 38 F CA 1.233 59.125 58.000 -0.179 0.000 1.214 38 F CB -0.748 37.959 39.000 -0.488 0.000 0.978 38 F HN 0.146 nan 8.300 nan 0.000 0.474 39 A N -1.019 121.915 122.820 0.190 0.000 1.972 39 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 39 A C 1.884 179.513 177.584 0.075 0.000 1.169 39 A CA 1.965 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 4.589 4.556 -0.000 0.000 0.277 40 H C 0.048 175.359 175.328 -0.028 0.000 0.999 40 H CA 0.349 56.401 56.048 0.006 0.000 1.256 40 H CB 0.101 29.874 29.762 0.019 0.000 1.402 40 H HN 0.324 nan 8.280 nan 0.000 0.566 41 T N 3.358 117.927 114.554 0.025 0.000 2.779 41 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 41 T C -2.341 172.306 174.700 -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 69.904 68.868 -0.165 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.188 nan 4.420 nan 0.000 0.261 42 P C 1.091 178.351 177.300 -0.067 0.000 1.183 42 P CA 0.882 63.960 63.100 -0.037 0.000 0.761 42 P CB 0.269 31.957 31.700 -0.020 0.000 0.785 43 G N 2.863 111.631 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 43 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.010 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 -0.328 119.944 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.662 4.320 -0.000 0.000 0.202 44 K C 1.101 177.612 176.600 -0.149 0.000 1.052 44 K CA 0.947 56.977 56.287 -0.428 0.000 0.961 44 K CB 0.205 32.018 32.500 -1.145 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.759 121.666 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.331 4.120 -0.000 0.000 0.309 45 V C 0.008 176.164 176.094 0.104 0.000 1.052 45 V CA -1.329 61.066 62.300 0.157 0.000 0.908 45 V CB 2.182 34.192 31.823 0.311 0.000 1.001 45 V HN 0.057 nan 8.190 nan 0.000 0.431 46 K N 3.751 124.208 120.400 0.095 0.000 2.472 46 K HA -0.009 4.311 4.320 -0.000 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 -0.033 32.496 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.455 121.193 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 4.740 -0.000 0.000 0.240 47 N C 0.501 176.059 175.510 0.079 0.000 0.953 47 N CA 1.429 54.520 53.050 0.068 0.000 0.950 47 N CB -1.369 37.164 38.487 0.077 0.000 1.102 47 N HN 0.998 nan 8.380 nan 0.000 0.593 48 G N 0.008 108.861 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 48 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 48 G C -0.382 174.602 174.900 0.140 0.000 1.018 48 G CA 0.394 45.551 45.100 0.096 0.000 0.728 48 G HN 0.474 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.166 120.400 0.186 0.000 2.357 49 D HA 0.514 5.153 4.640 -0.000 0.000 0.242 49 D C 0.763 177.237 176.300 0.290 0.000 1.153 49 D CA 0.714 54.872 54.000 0.263 0.000 0.918 49 D CB 0.852 41.814 40.800 0.270 0.000 1.181 49 D HN 0.724 nan 8.370 nan 0.000 0.435 50 N N -2.681 116.074 118.700 0.092 0.000 2.708 50 N HA 0.394 5.133 4.740 -0.000 0.000 0.257 50 N C 0.032 175.085 175.510 -0.760 0.000 1.373 50 N CA -1.075 51.770 53.050 -0.341 0.000 0.843 50 N CB 0.811 39.219 38.487 -0.132 0.000 1.503 50 N HN 0.202 nan 8.380 nan 0.000 0.504 51 G N -0.406 107.674 108.800 -1.200 0.000 3.379 51 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.253 51 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.253 51 G C 0.169 174.635 174.900 -0.723 0.000 1.262 51 G CA -0.307 44.001 45.100 -1.321 0.000 0.959 51 G HN 0.536 nan 8.290 nan 0.000 0.524 52 N N 0.228 118.636 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 52 N C 2.103 177.555 175.510 -0.097 0.000 1.031 52 N CA 1.377 54.197 53.050 -0.383 0.000 0.852 52 N CB -0.000 38.281 38.487 -0.343 0.000 1.018 52 N HN 0.276 nan 8.380 nan 0.000 0.423 53 V N -0.849 118.997 119.914 -0.114 0.000 3.013 53 V HA 0.383 4.502 4.120 -0.000 0.000 0.238 53 V C 1.317 177.356 176.094 -0.091 0.000 1.161 53 V CA 0.678 62.941 62.300 -0.063 0.000 1.170 53 V CB -0.483 31.319 31.823 -0.035 0.000 0.917 53 V HN 0.406 nan 8.190 nan 0.000 0.478 54 A N 0.183 122.950 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.923 4.320 -0.000 0.000 0.326 54 A C 1.481 179.080 177.584 0.025 0.000 1.825 54 A CA 2.137 54.175 52.037 0.002 0.000 0.710 54 A CB -2.033 16.909 19.000 -0.096 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.414 118.903 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 -0.000 0.000 0.279 55 C C 0.982 175.968 174.990 -0.005 0.000 1.276 55 C CA 0.964 59.996 59.018 0.024 0.000 1.697 55 C CB -0.578 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 0.582 120.968 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.472 4.640 -0.000 0.000 0.225 56 D C 1.158 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.959 54.942 54.000 -0.029 0.000 0.805 56 D CB -1.221 39.600 40.800 0.035 0.000 1.098 56 D HN 0.385 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 -0.000 0.000 0.238 57 S C 1.339 175.971 174.600 0.053 0.000 0.998 57 S CA 0.802 59.029 58.200 0.045 0.000 0.957 57 S CB -0.257 62.999 63.200 0.093 0.000 0.764 57 S HN 0.602 nan 8.310 nan 0.000 0.514 58 Y N 1.666 121.793 120.300 -0.289 0.000 2.293 58 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 58 Y C 1.671 177.376 175.900 -0.324 0.000 1.137 58 Y CA 1.539 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 -1.378 117.673 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 -0.000 0.000 0.279 59 H C 0.324 175.635 175.328 -0.028 0.000 1.042 59 H CA -0.131 55.885 56.048 -0.054 0.000 1.177 59 H CB 0.400 30.167 29.762 0.007 0.000 1.524 59 H HN 0.052 nan 8.280 nan 0.000 0.537 60 R N 0.586 121.134 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 -0.000 0.000 0.362 60 R C 0.388 176.702 176.300 0.024 0.000 1.147 60 R CA -0.057 56.069 56.100 0.043 0.000 1.125 60 R CB 0.813 31.130 30.300 0.029 0.000 1.361 60 R HN 0.057 nan 8.270 nan 0.000 0.598 61 V N 0.699 120.630 119.914 0.029 0.000 2.287 61 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 61 V C 1.681 177.741 176.094 -0.056 0.000 1.053 61 V CA 1.978 64.267 62.300 -0.019 0.000 1.027 61 V CB -0.097 31.694 31.823 -0.054 0.000 0.646 61 V HN 0.389 nan 8.190 nan 0.000 0.447 62 E N 0.084 120.259 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.571 57.942 56.400 -0.047 0.000 0.801 62 E CB -0.298 29.382 29.700 -0.034 0.000 0.743 62 E HN 0.718 nan 8.360 nan 0.000 0.453 63 E N 0.339 120.513 120.200 -0.043 0.000 2.072 63 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 63 E C 1.221 177.779 176.600 -0.069 0.000 0.985 63 E CA 1.260 57.630 56.400 -0.050 0.000 0.801 63 E CB 0.078 29.754 29.700 -0.040 0.000 0.750 63 E HN 0.149 nan 8.360 nan 0.000 0.452 64 D N -0.135 120.220 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 64 D C 2.012 178.206 176.300 -0.177 0.000 0.994 64 D CA 1.332 55.261 54.000 -0.120 0.000 0.828 64 D CB -0.313 40.419 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 3.878 4.120 -0.000 0.000 0.250 65 V C 2.397 178.426 176.094 -0.108 0.000 1.061 65 V CA 1.454 63.652 62.300 -0.170 0.000 1.064 65 V CB -0.503 31.241 31.823 -0.133 0.000 0.670 65 V HN 0.126 nan 8.190 nan 0.000 0.461 66 Q N 0.213 119.967 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.804 57.584 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 -0.462 120.748 121.223 -0.022 0.000 2.046 67 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 67 L C 2.297 179.246 176.870 0.132 0.000 1.077 67 L CA 0.942 55.817 54.840 0.059 0.000 0.747 67 L CB -0.467 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 0.106 121.313 121.223 -0.026 0.000 2.046 68 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 68 L C 2.692 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.582 56.376 54.840 -0.075 0.000 0.747 68 L CB -0.522 41.396 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.161 119.222 120.400 -0.028 0.000 2.228 69 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 69 K C 1.227 177.830 176.600 0.006 0.000 1.051 69 K CA 1.091 57.367 56.287 -0.019 0.000 0.960 69 K CB -0.174 32.314 32.500 -0.020 0.000 0.743 69 K HN 0.163 nan 8.250 nan 0.000 0.458 70 D N 1.328 121.770 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 70 D C 1.760 178.101 176.300 0.068 0.000 0.972 70 D CA 0.684 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 0.105 4.445 4.340 -0.000 0.000 0.214 71 L C 1.438 178.115 176.870 -0.321 0.000 1.120 71 L CA 1.538 56.115 54.840 -0.437 0.000 0.799 71 L CB -0.389 41.404 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.061 107.633 108.800 -0.176 0.000 2.136 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 72 G C 0.389 175.205 174.900 -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 0.630 120.479 119.914 -0.108 0.000 2.673 73 V HA 0.230 4.350 4.120 -0.000 0.000 0.303 73 V C 1.514 177.630 176.094 0.036 0.000 1.046 73 V CA 0.720 63.008 62.300 -0.019 0.000 1.126 73 V CB 1.295 33.141 31.823 0.039 0.000 0.934 73 V HN 0.306 nan 8.190 nan 0.000 0.487 74 K N 3.561 124.016 120.400 0.090 0.000 2.334 74 K HA 0.251 4.570 4.320 -0.000 0.000 0.195 74 K C -0.201 176.454 176.600 0.092 0.000 1.045 74 K CA 0.556 56.894 56.287 0.086 0.000 1.004 74 K CB 0.639 33.203 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.064 121.052 119.914 0.122 0.000 2.841 75 V HA 0.283 4.403 4.120 -0.000 0.000 0.310 75 V C -1.633 174.604 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.161 34.038 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.319 124.692 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.182 4.550 -0.000 0.000 0.329 76 Y C -0.228 175.821 175.900 0.249 0.000 0.973 76 Y CA -1.151 57.042 58.100 0.155 0.000 1.162 76 Y CB 1.363 39.906 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.089 127.469 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 -0.000 0.000 0.326 77 R C -1.605 174.445 176.300 -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 -0.000 0.000 0.324 78 F C -0.982 174.755 175.800 -0.106 0.000 1.106 78 F CA -1.165 56.636 58.000 -0.331 0.000 0.970 78 F CB 1.278 40.050 39.000 -0.380 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.266 117.001 115.700 0.058 0.000 2.600 79 S HA 0.780 5.250 4.470 -0.000 0.000 0.300 79 S C -1.184 173.484 174.600 0.114 0.000 1.087 79 S CA -0.803 57.399 58.200 0.003 0.000 0.965 79 S CB 1.659 64.916 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.404 122.973 120.570 -0.002 0.000 2.353 80 I HA 0.321 4.491 4.170 -0.000 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 -0.149 0.000 1.268 80 I CB 1.326 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 6.576 122.473 115.700 0.329 0.000 2.423 81 S HA 0.021 4.491 4.470 -0.000 0.000 0.302 81 S C 0.948 175.788 174.600 0.400 0.000 1.143 81 S CA -0.436 58.005 58.200 0.402 0.000 1.080 81 S CB -0.054 63.414 63.200 0.446 0.000 1.081 81 S HN 0.611 nan 8.310 nan 0.000 0.522 82 W N 7.037 128.381 121.300 0.074 0.000 2.302 82 W HA -0.053 4.607 4.660 -0.000 0.000 0.320 82 W C -1.704 174.774 176.519 -0.068 0.000 1.241 82 W CA 1.192 58.393 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 31.432 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 -0.000 0.000 0.208 84 R C 1.618 178.103 176.300 0.309 0.000 1.033 84 R CA 1.063 57.319 56.100 0.260 0.000 1.000 84 R CB -0.079 30.423 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.702 117.428 119.914 0.360 0.000 3.263 85 V HA 0.293 4.412 4.120 -0.000 0.000 0.248 85 V C 0.695 176.957 176.094 0.280 0.000 1.145 85 V CA 0.325 62.834 62.300 0.348 0.000 1.107 85 V CB 0.371 32.438 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 0.440 4.779 4.340 -0.000 0.000 0.257 86 L C -2.085 174.854 176.870 0.115 0.000 1.101 86 L CA -1.327 53.647 54.840 0.224 0.000 0.911 86 L CB 2.163 44.422 42.059 0.335 0.000 1.162 86 L HN 0.006 nan 8.230 nan 0.000 0.477 87 P HA -0.204 nan 4.420 nan 0.000 0.217 87 P C 0.894 178.169 177.300 -0.041 0.000 1.148 87 P CA 1.275 64.388 63.100 0.022 0.000 0.834 87 P CB 0.248 31.966 31.700 0.030 0.000 0.783 88 Q N -2.372 117.404 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.602 4.340 -0.000 0.000 0.204 88 Q C 1.629 177.538 176.000 -0.151 0.000 0.872 88 Q CA 0.741 56.495 55.803 -0.081 0.000 0.951 88 Q CB -0.045 28.670 28.738 -0.039 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.888 109.570 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 89 G C 0.453 175.412 174.900 0.099 0.000 1.012 89 G CA 0.809 45.703 45.100 -0.344 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.837 112.757 114.554 0.066 0.000 2.853 90 T HA 0.692 5.042 4.350 -0.000 0.000 0.311 90 T C 0.896 175.640 174.700 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 0.078 0.000 1.264 90 T HN 2.267 nan 8.240 nan 0.000 0.497 91 G N 2.382 111.228 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.264 91 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.264 91 G C 0.004 174.943 174.900 0.065 0.000 1.263 91 G CA 0.326 45.460 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.610 120.843 120.200 0.055 0.000 2.585 92 E HA 0.314 4.664 4.350 -0.000 0.000 0.252 92 E C 0.164 176.814 176.600 0.084 0.000 0.981 92 E CA -0.093 56.343 56.400 0.060 0.000 0.943 92 E CB 0.291 30.019 29.700 0.047 0.000 0.923 92 E HN 0.450 nan 8.360 nan 0.000 0.486 93 V N 5.392 125.360 119.914 0.090 0.000 2.406 93 V HA 0.039 4.159 4.120 -0.000 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 1.113 33.004 31.823 0.114 0.000 0.988 93 V HN 0.608 nan 8.190 nan 0.000 0.466 94 N N 4.173 122.959 118.700 0.142 0.000 2.482 94 N HA 0.140 4.879 4.740 -0.000 0.000 0.242 94 N C 1.152 176.761 175.510 0.166 0.000 1.100 94 N CA -0.035 53.097 53.050 0.138 0.000 0.946 94 N CB 0.228 38.798 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.949 123.532 120.500 0.140 0.000 2.152 95 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 95 R C 1.441 177.839 176.300 0.164 0.000 1.117 95 R CA 1.458 57.646 56.100 0.147 0.000 0.981 95 R CB -0.064 30.297 30.300 0.102 0.000 0.870 95 R HN 0.623 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 -0.081 4.238 4.320 -0.000 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.694 53.830 52.037 0.166 0.000 0.628 96 A CB -0.985 18.103 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.253 108.699 108.800 0.254 0.000 2.404 97 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.215 97 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.920 46.215 45.100 0.324 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.571 122.037 121.223 0.406 0.000 2.127 98 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 98 L C 2.462 179.608 176.870 0.460 0.000 1.089 98 L CA 0.991 56.122 54.840 0.485 0.000 0.757 98 L CB -0.315 41.993 42.059 0.416 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.434 99 D N -0.859 119.722 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 99 D C 1.856 178.255 176.300 0.165 0.000 0.987 99 D CA 1.277 55.403 54.000 0.211 0.000 0.829 99 D CB -0.199 40.680 40.800 0.131 0.000 0.961 99 D HN 0.327 nan 8.370 nan 0.000 0.460 100 Y N 0.734 121.014 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.239 4.550 -0.000 0.000 0.284 100 Y C 2.023 177.801 175.900 -0.205 0.000 1.143 100 Y CA 1.539 59.496 58.100 -0.239 0.000 1.135 100 Y CB -0.764 37.448 38.460 -0.413 0.000 0.980 100 Y HN -0.044 nan 8.280 nan 0.000 0.499 101 Y N -0.419 119.851 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 101 Y C 2.824 178.619 175.900 -0.175 0.000 1.145 101 Y CA 1.715 59.708 58.100 -0.179 0.000 1.203 101 Y CB -0.917 37.583 38.460 0.066 0.000 0.984 101 Y HN 0.317 nan 8.280 nan 0.000 0.533 102 H N -0.528 118.592 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 102 H C 2.393 177.700 175.328 -0.035 0.000 1.082 102 H CA 1.521 57.601 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 4.215 4.340 -0.000 0.000 0.235 103 R C 2.348 178.559 176.300 -0.149 0.000 1.131 103 R CA 1.008 57.072 56.100 -0.061 0.000 0.960 103 R CB -0.194 30.056 30.300 -0.083 0.000 0.856 103 R HN 0.131 nan 8.270 nan 0.000 0.436 104 L N 0.378 121.422 121.223 -0.299 0.000 1.994 104 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 104 L C 2.067 178.797 176.870 -0.233 0.000 1.071 104 L CA 1.626 56.252 54.840 -0.355 0.000 0.745 104 L CB -0.566 41.128 42.059 -0.608 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.210 120.018 119.914 -0.178 0.000 2.392 105 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 105 V C 2.317 178.396 176.094 -0.026 0.000 1.059 105 V CA 1.981 64.240 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 -0.448 119.944 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 106 D C 2.306 178.595 176.300 -0.019 0.000 0.987 106 D CA 0.990 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 -0.000 0.000 0.193 107 E C 2.541 179.110 176.600 -0.052 0.000 0.989 107 E CA 0.231 56.597 56.400 -0.057 0.000 0.800 107 E CB -0.259 29.390 29.700 -0.086 0.000 0.746 107 E HN 0.349 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 4.102 4.340 -0.000 0.000 0.212 108 L C 2.543 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.857 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 0.105 121.330 121.223 0.004 0.000 2.042 109 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 109 L C 2.731 179.605 176.870 0.006 0.000 1.076 109 L CA 2.031 56.879 54.840 0.012 0.000 0.749 109 L CB -1.134 40.937 42.059 0.019 0.000 0.893 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 A N -1.128 121.691 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 110 A C 1.780 179.359 177.584 -0.007 0.000 1.159 110 A CA 1.492 53.527 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.548 19.000 -0.009 0.000 0.800 110 A HN 0.556 nan 8.150 nan 0.000 0.453 111 N N -0.914 117.779 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.936 4.740 -0.000 0.000 0.222 111 N C 0.805 176.312 175.510 -0.005 0.000 1.133 111 N CA 0.699 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.656 39.128 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.593 110.395 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 112 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 112 G C -0.041 174.871 174.900 0.020 0.000 1.025 112 G CA -0.032 45.075 45.100 0.012 0.000 0.769 112 G HN 0.352 nan 8.290 nan 0.000 0.507 113 I N 0.510 121.094 120.570 0.023 0.000 2.339 113 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 113 I C 0.595 176.751 176.117 0.065 0.000 0.994 113 I CA -0.683 60.644 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 8.642 128.883 120.200 0.067 0.000 2.257 114 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 114 E C -2.372 174.281 176.600 0.088 0.000 1.049 114 E CA -1.696 54.731 56.400 0.045 0.000 0.876 114 E CB 0.844 30.547 29.700 0.006 0.000 1.035 114 E HN 0.247 nan 8.360 nan 0.000 0.419 115 P HA 0.081 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.998 177.300 -0.081 0.000 1.235 115 P CA -0.014 63.177 63.100 0.152 0.000 0.772 115 P CB 0.289 32.081 31.700 0.154 0.000 0.871 116 F N 3.865 123.676 119.950 -0.232 0.000 2.443 116 F HA 0.311 4.838 4.527 -0.000 0.000 0.369 116 F C -0.343 175.043 175.800 -0.689 0.000 1.090 116 F CA -0.986 56.763 58.000 -0.418 0.000 1.129 116 F CB 0.320 39.118 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.676 122.521 119.300 -0.758 0.000 2.514 117 C HA 0.625 5.085 4.460 -0.000 0.000 0.392 117 C C 0.318 175.053 174.990 -0.425 0.000 1.294 117 C CA 0.150 58.567 59.018 -1.002 0.000 1.957 117 C CB -0.408 26.550 27.740 -1.302 0.000 2.541 117 C HN 0.828 nan 8.230 nan 0.000 0.569 118 T N 7.992 122.340 114.554 -0.344 0.000 2.788 118 T HA 0.263 4.613 4.350 -0.000 0.000 0.296 118 T C 1.239 175.950 174.700 0.018 0.000 1.009 118 T CA -0.358 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.064 69.944 68.868 0.021 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.926 123.212 121.223 0.106 0.000 1.994 119 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 119 L C 0.456 177.540 176.870 0.356 0.000 1.071 119 L CA 1.381 56.286 54.840 0.107 0.000 0.745 119 L CB -0.109 41.916 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.978 119.427 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.843 4.550 -0.000 0.000 0.331 120 Y C -0.380 175.674 175.900 0.257 0.000 0.962 120 Y CA -0.902 57.374 58.100 0.294 0.000 1.167 120 Y CB 0.866 39.450 38.460 0.205 0.000 1.148 120 Y HN 0.011 nan 8.280 nan 0.000 0.463 121 H N 6.536 125.430 119.070 -0.294 0.000 2.471 121 H HA 0.198 4.754 4.556 -0.000 0.000 0.234 121 H C -0.810 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.342 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 -0.223 120.695 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 -0.000 0.000 0.241 122 W C -0.055 176.468 176.519 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 5.019 4.640 -0.000 0.000 0.237 123 D C 0.357 176.850 176.300 0.322 0.000 1.158 123 D CA -0.240 53.928 54.000 0.280 0.000 0.971 123 D CB -0.551 40.409 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.642 122.138 121.223 0.454 0.000 2.499 124 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 124 L C -2.390 174.454 176.870 -0.043 0.000 1.195 124 L CA -1.528 53.517 54.840 0.342 0.000 0.882 124 L CB 0.304 42.578 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 -0.243 176.912 177.300 -0.242 0.000 1.193 125 P CA 0.049 62.948 63.100 -0.334 0.000 0.763 125 P CB 0.712 32.049 31.700 -0.604 0.000 0.810 126 Q N 4.936 124.657 119.800 -0.132 0.000 2.197 126 Q HA -0.229 4.110 4.340 -0.000 0.000 0.207 126 Q C 1.912 177.839 176.000 -0.122 0.000 0.984 126 Q CA 2.405 58.150 55.803 -0.097 0.000 0.869 126 Q CB -1.094 27.619 28.738 -0.040 0.000 0.906 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 A N -0.031 122.704 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 127 A C 2.068 179.551 177.584 -0.167 0.000 1.181 127 A CA 1.612 53.569 52.037 -0.134 0.000 0.627 127 A CB -0.732 18.189 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.376 119.695 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 128 L C 2.767 179.495 176.870 -0.238 0.000 1.095 128 L CA 1.390 56.057 54.840 -0.289 0.000 0.770 128 L CB -0.428 41.346 42.059 -0.474 0.000 0.914 128 L HN 0.448 nan 8.230 nan 0.000 0.439 129 Q N 0.516 120.192 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 129 Q C 1.639 177.579 176.000 -0.101 0.000 0.970 129 Q CA 1.609 57.326 55.803 -0.143 0.000 0.855 129 Q CB -0.116 28.558 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.033 120.310 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 130 D C 0.902 177.162 176.300 -0.066 0.000 0.971 130 D CA 0.899 54.858 54.000 -0.067 0.000 0.867 130 D CB 0.034 40.798 40.800 -0.060 0.000 0.929 130 D HN 0.508 nan 8.370 nan 0.000 0.492 131 Q N -0.798 118.950 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.638 4.340 -0.000 0.000 0.201 131 Q C 0.986 176.942 176.000 -0.073 0.000 0.910 131 Q CA 0.309 56.065 55.803 -0.077 0.000 0.946 131 Q CB 0.999 29.682 28.738 -0.092 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.643 108.115 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.206 132 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.379 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 -0.431 108.293 108.800 -0.126 0.000 2.564 133 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.273 133 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.273 133 G C 0.769 175.563 174.900 -0.176 0.000 1.242 133 G CA 0.833 45.817 45.100 -0.192 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 4.930 4.660 -0.000 0.000 0.241 134 W C 2.486 179.088 176.519 0.137 0.000 1.289 134 W CA 0.554 57.918 57.345 0.031 0.000 1.396 134 W CB -0.158 29.279 29.460 -0.038 0.000 1.138 134 W HN 0.728 nan 8.180 nan 0.000 0.677 135 G N -0.896 108.051 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 135 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 135 G C 0.536 175.595 174.900 0.264 0.000 1.138 135 G CA 0.237 45.475 45.100 0.230 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.760 115.001 115.700 0.103 0.000 2.525 136 S HA 0.405 4.874 4.470 -0.000 0.000 0.290 136 S C 1.311 175.775 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.463 58.200 -0.039 0.000 1.072 136 S CB 1.321 64.486 63.200 -0.058 0.000 1.027 136 S HN 0.287 nan 8.310 nan 0.000 0.500 137 R N 3.024 123.321 120.500 -0.338 0.000 2.237 137 R HA 0.059 4.398 4.340 -0.000 0.000 0.219 137 R C 1.576 177.780 176.300 -0.161 0.000 1.080 137 R CA 0.966 56.839 56.100 -0.379 0.000 0.995 137 R CB -0.338 29.807 30.300 -0.258 0.000 0.875 137 R HN 0.695 nan 8.270 nan 0.000 0.462 138 I N 0.282 120.781 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 138 I C 1.760 177.834 176.117 -0.072 0.000 1.115 138 I CA 1.372 62.627 61.300 -0.075 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 1.224 115.692 114.554 -0.143 0.000 2.881 139 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 139 T C 1.873 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.088 63.052 62.100 -0.227 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 1.432 122.039 120.570 0.060 0.000 2.226 140 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 140 I C 2.232 178.486 176.117 0.228 0.000 1.100 140 I CA 1.134 62.570 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 1.387 121.863 120.400 0.127 0.000 2.097 141 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.607 55.674 54.000 0.112 0.000 0.826 141 D CB -0.305 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 0.553 123.487 122.820 0.190 0.000 1.908 142 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 142 A C 2.122 179.988 177.584 0.470 0.000 1.181 142 A CA 1.194 53.419 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 0.252 nan 8.150 nan 0.000 0.445 143 F N 0.704 120.849 119.950 0.325 0.000 2.186 143 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 143 F C 2.486 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.976 59.037 58.000 0.102 0.000 1.307 143 F CB -0.298 38.899 39.000 0.329 0.000 1.019 143 F HN 0.246 nan 8.300 nan 0.000 0.489 144 A N -0.188 122.703 122.820 0.119 0.000 1.933 144 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 144 A C 2.227 179.721 177.584 -0.150 0.000 1.175 144 A CA 1.803 53.825 52.037 -0.024 0.000 0.628 144 A CB -0.939 18.106 19.000 0.074 0.000 0.814 144 A HN 0.557 nan 8.150 nan 0.000 0.444 145 E N -1.578 118.590 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 145 E C 1.879 178.400 176.600 -0.130 0.000 0.985 145 E CA 1.373 57.745 56.400 -0.046 0.000 0.801 145 E CB -0.349 29.387 29.700 0.059 0.000 0.750 145 E HN 0.675 nan 8.360 nan 0.000 0.452 146 Y N 1.044 121.127 120.300 -0.361 0.000 2.145 146 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 146 Y C 2.017 177.450 175.900 -0.778 0.000 1.145 146 Y CA 1.670 59.413 58.100 -0.595 0.000 1.148 146 Y CB -0.907 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 0.314 122.396 122.820 -1.232 0.000 1.883 147 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 147 A C 2.306 179.055 177.584 -1.391 0.000 1.186 147 A CA 1.973 53.070 52.037 -1.566 0.000 0.624 147 A CB -1.097 17.103 19.000 -1.334 0.000 0.822 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.634 119.128 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 148 E C 1.910 178.328 176.600 -0.302 0.000 0.994 148 E CA 1.438 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 0.517 121.558 121.223 -0.304 0.000 1.989 149 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 149 L C 2.208 178.974 176.870 -0.172 0.000 1.071 149 L CA 1.867 56.610 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 0.222 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 4.324 4.480 -0.000 0.000 0.263 150 M C 2.339 178.564 176.300 -0.125 0.000 1.063 150 M CA 1.409 56.559 55.300 -0.250 0.000 1.110 150 M CB -1.439 30.901 32.600 -0.433 0.000 1.374 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 F N 1.141 120.824 119.950 -0.445 0.000 2.171 151 F HA -0.135 4.391 4.527 -0.000 0.000 0.300 151 F C 2.333 178.005 175.800 -0.213 0.000 1.090 151 F CA 1.039 58.738 58.000 -0.502 0.000 1.293 151 F CB -1.127 37.561 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.349 120.078 120.400 0.044 0.000 2.116 152 K HA -0.098 4.221 4.320 -0.000 0.000 0.203 152 K C 1.992 178.654 176.600 0.103 0.000 1.052 152 K CA 0.895 57.209 56.287 0.045 0.000 0.952 152 K CB -0.024 32.487 32.500 0.019 0.000 0.729 152 K HN 0.129 nan 8.250 nan 0.000 0.446 153 E N 0.897 121.177 120.200 0.134 0.000 2.008 153 E HA -0.081 4.268 4.350 -0.000 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 0.109 121.462 121.223 0.218 0.000 2.607 154 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 154 L C 2.138 179.247 176.870 0.398 0.000 1.123 154 L CA 0.202 55.176 54.840 0.223 0.000 0.890 154 L CB -0.051 42.114 42.059 0.176 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.504 109.550 108.800 0.409 0.000 2.485 155 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.221 155 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.221 155 G C 1.506 176.536 174.900 0.217 0.000 1.115 155 G CA 0.838 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 -0.043 108.853 108.800 0.159 0.000 2.623 156 G HA2 0.050 4.009 3.960 -0.000 0.000 0.214 156 G HA3 0.050 4.009 3.960 -0.000 0.000 0.214 156 G C 1.698 176.660 174.900 0.104 0.000 1.138 156 G CA 0.686 45.847 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 0.320 4.639 4.320 -0.000 0.000 0.196 157 K C 0.274 176.908 176.600 0.056 0.000 1.084 157 K CA 0.010 56.349 56.287 0.087 0.000 0.967 157 K CB 0.787 33.338 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.356 122.974 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 158 I C 0.404 176.559 176.117 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 39.008 38.000 -0.467 0.000 1.366 158 I HN -0.094 nan 8.210 nan 0.000 0.466 159 K N 5.309 125.667 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.586 4.320 -0.000 0.000 0.205 159 K C -0.345 176.198 176.600 -0.096 0.000 1.033 159 K CA 0.027 56.346 56.287 0.053 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 0.054 119.583 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.591 4.340 -0.000 0.000 0.264 160 Q C -1.248 174.294 176.000 -0.763 0.000 1.007 160 Q CA -0.210 55.107 55.803 -0.811 0.000 0.727 160 Q CB 1.304 29.062 28.738 -1.635 0.000 1.256 160 Q HN 0.026 nan 8.270 nan 0.000 0.467 161 W N 3.102 124.265 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.301 4.660 -0.000 0.000 0.335 161 W C -0.129 176.461 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.066 0.000 1.226 161 W CB 1.448 30.849 29.460 -0.097 0.000 1.416 161 W HN 0.370 nan 8.180 nan 0.000 0.505 162 I N 2.769 123.572 120.570 0.388 0.000 2.447 162 I HA 0.154 4.323 4.170 -0.000 0.000 0.287 162 I C 1.211 177.472 176.117 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 3.248 117.931 114.554 0.214 0.000 2.643 163 T HA 0.060 4.410 4.350 -0.000 0.000 0.256 163 T C 0.352 174.973 174.700 -0.131 0.000 1.061 163 T CA 1.133 63.320 62.100 0.145 0.000 1.163 163 T CB -0.100 68.996 68.868 0.380 0.000 0.865 163 T HN 0.215 nan 8.240 nan 0.000 0.407 164 F N 1.712 121.745 119.950 0.137 0.000 2.520 164 F HA 0.575 5.102 4.527 -0.000 0.000 0.322 164 F C -0.058 175.759 175.800 0.029 0.000 1.103 164 F CA -1.441 56.611 58.000 0.086 0.000 0.926 164 F CB 1.610 40.539 39.000 -0.118 0.000 1.154 164 F HN 0.161 nan 8.300 nan 0.000 0.453 165 N N 1.685 120.496 118.700 0.185 0.000 2.424 165 N HA 0.274 5.014 4.740 -0.000 0.000 0.271 165 N C -1.237 174.330 175.510 0.095 0.000 0.985 165 N CA -0.242 52.801 53.050 -0.012 0.000 0.921 165 N CB 0.549 38.828 38.487 -0.347 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.599 121.841 120.200 0.071 0.000 2.291 166 E HA -0.175 4.175 4.350 -0.000 0.000 0.181 166 E C -1.936 174.678 176.600 0.025 0.000 1.480 166 E CA -0.180 56.288 56.400 0.114 0.000 0.674 166 E CB -0.685 29.181 29.700 0.278 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.208 177.300 -0.418 0.000 1.150 167 P CA 1.326 64.093 63.100 -0.555 0.000 0.843 167 P CB -0.015 30.898 31.700 -1.312 0.000 0.787 168 W N -0.443 120.643 121.300 -0.357 0.000 2.358 168 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 168 W C 2.121 178.499 176.519 -0.235 0.000 1.208 168 W CA 1.320 58.603 57.345 -0.103 0.000 1.274 168 W CB -0.964 28.397 29.460 -0.165 0.000 1.138 168 W HN -0.065 nan 8.180 nan 0.000 0.515 169 C N 1.001 120.200 119.300 -0.169 0.000 2.432 169 C HA -0.232 4.228 4.460 -0.000 0.000 0.277 169 C C 2.878 177.347 174.990 -0.869 0.000 1.249 169 C CA 1.776 60.461 59.018 -0.556 0.000 1.725 169 C CB -1.485 25.912 27.740 -0.572 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.397 119.497 119.600 -0.834 0.000 2.394 170 M HA 0.092 4.572 4.480 -0.000 0.000 0.264 170 M C 1.825 177.816 176.300 -0.514 0.000 1.073 170 M CA 2.027 56.913 55.300 -0.689 0.000 1.111 170 M CB -0.393 31.992 32.600 -0.357 0.000 1.401 170 M HN 0.236 nan 8.290 nan 0.000 0.448 171 A N 0.617 123.099 122.820 -0.563 0.000 1.941 171 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 171 A C 1.619 178.750 177.584 -0.755 0.000 1.368 171 A CA 0.340 52.015 52.037 -0.603 0.000 0.651 171 A CB -0.843 17.830 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.406 119.005 119.950 -0.898 0.000 2.128 172 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 172 F C 2.053 177.322 175.800 -0.885 0.000 1.100 172 F CA 1.263 58.689 58.000 -0.956 0.000 1.260 172 F CB -0.394 37.682 39.000 -1.540 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.712 119.858 121.223 -1.090 0.000 2.201 173 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 173 L C 2.087 178.651 176.870 -0.510 0.000 1.105 173 L CA 1.599 55.984 54.840 -0.758 0.000 0.775 173 L CB -0.747 40.826 42.059 -0.810 0.000 0.913 173 L HN -0.019 nan 8.230 nan 0.000 0.440 174 S N -0.695 114.701 115.700 -0.507 0.000 2.427 174 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 174 S C 1.476 175.900 174.600 -0.294 0.000 1.047 174 S CA 0.735 58.702 58.200 -0.387 0.000 0.953 174 S CB -0.107 62.852 63.200 -0.402 0.000 0.824 174 S HN 0.530 nan 8.310 nan 0.000 0.502 175 N N -0.393 118.132 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.894 4.740 -0.000 0.000 0.195 175 N C 0.684 176.134 175.510 -0.100 0.000 1.123 175 N CA 0.263 53.193 53.050 -0.201 0.000 0.874 175 N CB 0.465 38.814 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.964 121.111 120.300 -0.255 0.000 2.594 176 Y HA 0.328 4.877 4.550 -0.000 0.000 0.283 176 Y C 1.649 177.509 175.900 -0.068 0.000 1.140 176 Y CA 0.405 58.424 58.100 -0.135 0.000 1.261 176 Y CB -0.188 38.251 38.460 -0.036 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.396 120.648 121.223 -0.298 0.000 2.477 177 L HA 0.285 4.624 4.340 -0.000 0.000 0.220 177 L C 1.642 178.408 176.870 -0.173 0.000 1.106 177 L CA 0.703 55.349 54.840 -0.324 0.000 0.851 177 L CB -0.405 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 0.366 109.078 108.800 -0.145 0.000 2.203 178 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 178 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 178 G C 0.726 175.630 174.900 0.008 0.000 1.012 178 G CA 0.528 45.587 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.925 118.966 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.273 4.120 -0.000 0.000 0.247 179 V C 1.302 177.518 176.094 0.203 0.000 1.058 179 V CA 1.485 63.841 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 -1.149 117.739 119.070 -0.303 0.000 2.710 180 H HA 0.664 5.220 4.556 -0.000 0.000 0.361 180 H C 0.154 174.730 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.653 0.000 1.206 180 H CB 1.710 31.254 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.184 123.801 122.820 -2.005 0.000 2.531 181 A HA 0.044 4.363 4.320 -0.000 0.000 0.236 181 A C -1.695 175.466 177.584 -0.705 0.000 1.062 181 A CA -0.872 50.197 52.037 -1.612 0.000 0.760 181 A CB -0.083 17.801 19.000 -1.860 0.000 0.995 181 A HN 0.565 nan 8.150 nan 0.000 0.501 182 P HA 0.079 nan 4.420 nan 0.000 0.223 182 P C 0.769 177.966 177.300 -0.171 0.000 1.151 182 P CA 1.559 64.496 63.100 -0.272 0.000 0.787 182 P CB 0.199 31.821 31.700 -0.129 0.000 0.788 183 G N -1.291 107.375 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.205 183 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.205 183 G C -0.267 174.624 174.900 -0.016 0.000 1.071 183 G CA -0.690 44.393 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 0.575 5.315 4.740 -0.000 0.000 0.279 184 N C 0.082 175.565 175.510 -0.044 0.000 1.182 184 N CA -0.176 52.846 53.050 -0.047 0.000 0.969 184 N CB 1.048 39.502 38.487 -0.056 0.000 1.201 184 N HN 0.298 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 -0.000 0.000 0.197 185 K C -1.451 175.194 176.600 0.076 0.000 1.049 185 K CA -0.430 55.866 56.287 0.014 0.000 1.030 185 K CB 0.636 33.130 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.659 123.121 120.400 0.105 0.000 2.613 186 D HA 0.104 4.744 4.640 -0.000 0.000 0.230 186 D C 0.449 176.745 176.300 -0.006 0.000 1.365 186 D CA -0.498 53.545 54.000 0.071 0.000 0.976 186 D CB 1.410 42.218 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 -0.000 0.000 0.210 187 L C 2.056 178.599 176.870 -0.545 0.000 1.073 187 L CA 1.522 56.013 54.840 -0.582 0.000 0.748 187 L CB 0.052 41.503 42.059 -1.013 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.166 119.458 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 188 Q C 1.959 177.842 176.000 -0.194 0.000 0.982 188 Q CA 1.918 57.649 55.803 -0.120 0.000 0.850 188 Q CB -0.517 28.302 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 -0.000 0.000 0.208 189 L C 2.049 178.743 176.870 -0.292 0.000 1.077 189 L CA 2.313 57.055 54.840 -0.164 0.000 0.747 189 L CB -1.215 40.782 42.059 -0.105 0.000 0.896 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 A N -0.364 122.194 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 190 A C 2.269 179.317 177.584 -0.893 0.000 1.175 190 A CA 2.048 53.623 52.037 -0.770 0.000 0.628 190 A CB -0.827 17.543 19.000 -1.050 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.444 191 I N -0.352 119.802 120.570 -0.693 0.000 2.439 191 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 191 I C 1.677 177.633 176.117 -0.268 0.000 1.139 191 I CA 1.087 62.104 61.300 -0.471 0.000 1.438 191 I CB -0.417 37.307 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.766 120.990 120.400 -0.294 0.000 2.097 192 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 192 D C 2.401 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.144 54.938 54.000 -0.343 0.000 0.826 192 D CB -0.374 40.283 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 3.881 4.120 -0.000 0.000 0.248 193 V C 2.491 178.439 176.094 -0.243 0.000 1.055 193 V CA 1.782 63.968 62.300 -0.189 0.000 1.038 193 V CB -0.599 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 -1.076 114.509 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 194 S C 1.957 176.635 174.600 0.130 0.000 1.033 194 S CA 1.983 60.237 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 0.854 119.911 119.070 -0.021 0.000 2.326 195 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 195 H C 1.899 177.251 175.328 0.040 0.000 1.081 195 H CA 1.949 58.019 56.048 0.036 0.000 1.334 195 H CB -0.463 29.295 29.762 -0.007 0.000 1.385 195 H HN 0.605 nan 8.280 nan 0.000 0.504 196 H N -0.688 118.352 119.070 -0.051 0.000 2.387 196 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 196 H C 2.188 177.429 175.328 -0.145 0.000 1.090 196 H CA 1.040 57.058 56.048 -0.050 0.000 1.332 196 H CB 0.091 29.953 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.559 120.446 121.223 -0.364 0.000 2.141 197 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 197 L C 1.937 178.364 176.870 -0.738 0.000 1.094 197 L CA 1.419 55.611 54.840 -1.080 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 -0.117 4.222 4.340 -0.000 0.000 0.208 198 L C 2.579 179.421 176.870 -0.046 0.000 1.085 198 L CA 0.774 55.518 54.840 -0.160 0.000 0.755 198 L CB -0.413 41.585 42.059 -0.101 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.093 119.751 119.914 -0.116 0.000 2.358 199 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 199 V C 2.727 178.869 176.094 0.080 0.000 1.047 199 V CA 1.712 63.984 62.300 -0.047 0.000 1.035 199 V CB -0.855 30.910 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.113 122.788 122.820 0.136 0.000 1.933 200 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 200 A C 2.109 179.934 177.584 0.402 0.000 1.175 200 A CA 2.397 54.627 52.037 0.323 0.000 0.628 200 A CB -0.835 18.399 19.000 0.390 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.444 201 H N -0.594 118.625 119.070 0.248 0.000 2.293 201 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 201 H C 2.132 177.563 175.328 0.172 0.000 1.082 201 H CA 2.134 58.362 56.048 0.299 0.000 1.308 201 H CB -0.706 29.169 29.762 0.189 0.000 1.375 201 H HN 0.280 nan 8.280 nan 0.000 0.495 202 G N 0.381 109.148 108.800 -0.054 0.000 2.440 202 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 202 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.808 45.828 45.100 -0.133 0.000 0.767 202 G HN 0.407 nan 8.290 nan 0.000 0.552 203 R N 0.421 120.938 120.500 0.028 0.000 2.096 203 R HA 0.053 4.392 4.340 -0.000 0.000 0.235 203 R C 3.009 179.349 176.300 0.065 0.000 1.127 203 R CA 1.053 57.186 56.100 0.056 0.000 0.968 203 R CB -0.329 30.033 30.300 0.103 0.000 0.861 203 R HN 0.363 nan 8.270 nan 0.000 0.440 204 A N 0.670 123.556 122.820 0.110 0.000 1.930 204 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 204 A C 2.327 179.999 177.584 0.147 0.000 1.175 204 A CA 1.205 53.326 52.037 0.141 0.000 0.627 204 A CB -0.385 18.751 19.000 0.228 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.255 119.622 119.914 -0.060 0.000 2.358 205 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 205 V C 2.725 178.807 176.094 -0.020 0.000 1.047 205 V CA 2.440 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 0.590 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 4.185 4.350 -0.000 0.000 0.267 206 T C 1.911 176.615 174.700 0.007 0.000 1.036 206 T CA 1.645 63.736 62.100 -0.015 0.000 1.148 206 T CB -0.343 68.515 68.868 -0.016 0.000 0.863 206 T HN 0.290 nan 8.240 nan 0.000 0.436 207 L N -0.197 121.057 121.223 0.051 0.000 2.042 207 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 207 L C 2.277 179.148 176.870 0.003 0.000 1.076 207 L CA 1.380 56.258 54.840 0.064 0.000 0.749 207 L CB -0.581 41.562 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.747 120.564 119.950 -0.223 0.000 2.126 208 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 208 F C 2.713 178.286 175.800 -0.379 0.000 1.096 208 F CA 1.479 59.097 58.000 -0.636 0.000 1.255 208 F CB -0.095 38.436 39.000 -0.782 0.000 0.997 208 F HN -0.064 nan 8.300 nan 0.000 0.479 209 R N 0.704 121.156 120.500 -0.080 0.000 2.062 209 R HA -0.100 4.239 4.340 -0.000 0.000 0.229 209 R C 2.107 178.312 176.300 -0.158 0.000 1.128 209 R CA 1.682 57.718 56.100 -0.107 0.000 0.960 209 R CB -1.187 29.095 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 -0.000 0.000 0.193 210 E C 1.941 178.458 176.600 -0.138 0.000 0.988 210 E CA 0.790 57.128 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 -0.028 121.078 121.223 -0.194 0.000 2.551 211 L HA 0.009 4.349 4.340 -0.000 0.000 0.228 211 L C 1.571 178.286 176.870 -0.258 0.000 1.153 211 L CA 0.473 55.185 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 1.521 110.149 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 212 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 212 G C 0.499 175.201 174.900 -0.330 0.000 0.989 212 G CA 0.533 45.477 45.100 -0.259 0.000 0.692 212 G HN 0.566 nan 8.290 nan 0.000 0.526 213 I N 0.552 120.804 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.654 4.170 -0.000 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 0.730 5.200 4.470 -0.000 0.000 0.275 214 S C 0.433 175.064 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.164 64.346 63.200 -0.031 0.000 0.892 214 S HN 1.551 nan 8.310 nan 0.000 0.529 215 G N 1.341 110.243 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.191 3.960 -0.000 0.000 0.282 215 G HA3 0.231 4.191 3.960 -0.000 0.000 0.282 215 G C -1.878 173.227 174.900 0.340 0.000 1.299 215 G CA -0.923 44.346 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 -0.000 0.000 0.266 216 E C -0.865 175.740 176.600 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 0.724 121.186 120.570 -0.180 0.000 2.692 217 I HA 0.676 4.846 4.170 -0.000 0.000 0.293 217 I C -0.842 174.937 176.117 -0.564 0.000 1.200 217 I CA -0.200 60.859 61.300 -0.402 0.000 1.036 217 I CB 1.678 39.087 38.000 -0.984 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.340 114.715 108.800 -0.708 0.000 2.731 218 G HA2 0.575 4.534 3.960 -0.000 0.000 0.309 218 G HA3 0.575 4.534 3.960 -0.000 0.000 0.309 218 G C -2.169 172.562 174.900 -0.282 0.000 1.273 218 G CA -0.575 44.019 45.100 -0.843 0.000 0.798 218 G HN 0.663 nan 8.290 nan 0.000 0.509 219 I N -0.461 119.978 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.874 4.170 -0.000 0.000 0.298 219 I C -0.662 175.467 176.117 0.020 0.000 1.089 219 I CA -1.361 59.902 61.300 -0.062 0.000 1.041 219 I CB 2.268 40.129 38.000 -0.231 0.000 1.235 219 I HN 0.740 nan 8.210 nan 0.000 0.423 220 A N 7.740 130.599 122.820 0.066 0.000 2.644 220 A HA 0.697 5.017 4.320 -0.000 0.000 0.343 220 A C -2.776 174.832 177.584 0.040 0.000 1.324 220 A CA -1.498 50.590 52.037 0.084 0.000 0.846 220 A CB -0.048 19.012 19.000 0.100 0.000 1.128 220 A HN 0.363 nan 8.150 nan 0.000 0.484 221 P HA 0.201 nan 4.420 nan 0.000 0.277 221 P C -0.298 177.049 177.300 0.078 0.000 1.240 221 P CA -0.444 62.681 63.100 0.041 0.000 0.798 221 P CB 0.805 32.556 31.700 0.084 0.000 0.979 222 N N 0.094 118.841 118.700 0.079 0.000 2.920 222 N HA 0.033 4.772 4.740 -0.000 0.000 0.310 222 N C -0.836 174.708 175.510 0.056 0.000 1.384 222 N CA -0.232 52.868 53.050 0.082 0.000 1.083 222 N CB -0.860 37.675 38.487 0.080 0.000 1.389 222 N HN 0.094 nan 8.380 nan 0.000 0.521 223 T N 0.911 115.533 114.554 0.113 0.000 2.642 223 T HA -0.043 4.307 4.350 -0.000 0.000 0.258 223 T C 0.300 175.089 174.700 0.148 0.000 1.022 223 T CA 0.487 62.671 62.100 0.141 0.000 1.266 223 T CB -0.352 68.646 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 0.124 4.594 4.470 -0.000 0.000 0.282 224 S C -0.129 174.576 174.600 0.175 0.000 1.304 224 S CA -0.699 57.503 58.200 0.004 0.000 1.063 224 S CB 0.504 63.580 63.200 -0.207 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.957 123.264 121.300 0.012 0.000 2.570 225 W HA 0.606 5.266 4.660 -0.000 0.000 0.337 225 W C -0.557 175.942 176.519 -0.033 0.000 1.067 225 W CA -0.935 56.423 57.345 0.021 0.000 1.229 225 W CB 1.552 31.112 29.460 0.167 0.000 1.355 225 W HN 0.636 nan 8.180 nan 0.000 0.555 226 A N 4.020 126.372 122.820 -0.780 0.000 2.455 226 A HA 0.615 4.935 4.320 -0.000 0.000 0.300 226 A C -1.809 175.363 177.584 -0.685 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.536 20.283 19.000 -0.421 0.000 1.265 226 A HN 0.291 nan 8.150 nan 0.000 0.407 227 V N 3.025 122.712 119.914 -0.378 0.000 2.427 227 V HA 0.402 4.522 4.120 -0.000 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 -0.222 0.000 0.893 227 V CB 1.607 33.359 31.823 -0.117 0.000 0.982 227 V HN 0.763 nan 8.190 nan 0.000 0.452 228 P HA 0.044 nan 4.420 nan 0.000 0.266 228 P C -0.057 177.267 177.300 0.040 0.000 1.215 228 P CA 0.149 63.218 63.100 -0.050 0.000 0.763 228 P CB 0.297 31.961 31.700 -0.059 0.000 0.806 229 Y N 5.890 126.144 120.300 -0.078 0.000 2.114 229 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 229 Y C 0.792 176.673 175.900 -0.032 0.000 1.143 229 Y CA 1.652 59.721 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 4.690 4.340 -0.000 0.000 0.277 230 R C -0.077 176.196 176.300 -0.044 0.000 0.977 230 R CA -0.987 55.056 56.100 -0.093 0.000 0.950 230 R CB 1.222 31.491 30.300 -0.052 0.000 1.165 230 R HN -0.037 nan 8.270 nan 0.000 0.474 231 R N 1.960 122.428 120.500 -0.054 0.000 4.576 231 R HA 0.084 4.424 4.340 -0.000 0.000 0.185 231 R C -1.030 175.249 176.300 -0.036 0.000 1.837 231 R CA 0.414 56.491 56.100 -0.039 0.000 1.520 231 R CB -0.468 29.811 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.731 115.265 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.503 4.350 -0.000 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 2.432 71.291 68.868 -0.014 0.000 1.034 232 T HN 0.228 nan 8.240 nan 0.000 0.467 233 K N 1.533 121.891 120.400 -0.069 0.000 2.032 233 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 233 K C 2.100 178.617 176.600 -0.138 0.000 1.048 233 K CA 2.026 58.255 56.287 -0.098 0.000 0.927 233 K CB 0.008 32.452 32.500 -0.094 0.000 0.712 233 K HN 0.810 nan 8.250 nan 0.000 0.441 234 E N -0.058 120.052 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 234 E C 1.193 177.706 176.600 -0.145 0.000 0.988 234 E CA 1.587 57.839 56.400 -0.246 0.000 0.811 234 E CB -0.153 29.372 29.700 -0.293 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 4.610 4.640 -0.000 0.000 0.202 235 D C 2.046 178.280 176.300 -0.110 0.000 0.970 235 D CA 1.173 55.153 54.000 -0.034 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 4.377 4.480 -0.000 0.000 0.263 236 M C 1.854 178.016 176.300 -0.229 0.000 1.063 236 M CA 1.262 56.462 55.300 -0.166 0.000 1.110 236 M CB -0.205 32.315 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.546 120.605 120.200 -0.234 0.000 2.107 237 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 237 E C 2.150 178.559 176.600 -0.317 0.000 0.982 237 E CA 1.032 57.256 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.419 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.627 123.292 122.820 -0.258 0.000 1.972 238 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 238 A C 2.299 179.698 177.584 -0.308 0.000 1.169 238 A CA 0.998 52.882 52.037 -0.254 0.000 0.635 238 A CB -0.619 18.322 19.000 -0.100 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 4.592 4.460 -0.000 0.000 0.279 239 C C 2.466 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.488 59.283 59.018 -0.371 0.000 1.748 239 C CB -1.260 26.243 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 -0.123 4.217 4.340 -0.000 0.000 0.208 240 L C 2.793 179.566 176.870 -0.161 0.000 1.085 240 L CA 1.404 56.023 54.840 -0.367 0.000 0.755 240 L CB -0.424 41.309 42.059 -0.543 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.247 119.131 120.500 -0.204 0.000 2.148 241 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 241 R C 2.063 178.226 176.300 -0.229 0.000 1.103 241 R CA 0.921 56.914 56.100 -0.177 0.000 0.983 241 R CB -0.223 29.732 30.300 -0.575 0.000 0.874 241 R HN 0.252 nan 8.270 nan 0.000 0.451 242 V N 2.876 122.633 119.914 -0.260 0.000 2.270 242 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 242 V C 2.126 178.246 176.094 0.042 0.000 1.043 242 V CA 2.135 64.334 62.300 -0.169 0.000 1.014 242 V CB -0.608 31.068 31.823 -0.245 0.000 0.645 242 V HN 0.556 nan 8.190 nan 0.000 0.447 243 N N 0.590 119.267 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 243 N C 1.804 177.443 175.510 0.216 0.000 1.050 243 N CA 1.316 54.406 53.050 0.067 0.000 0.906 243 N CB -0.097 38.374 38.487 -0.027 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.319 110.281 108.800 0.271 0.000 2.394 244 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.214 244 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.214 244 G C 1.205 176.288 174.900 0.305 0.000 1.176 244 G CA 0.621 45.952 45.100 0.386 0.000 0.786 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 W N 2.202 123.442 121.300 -0.099 0.000 3.047 245 W HA 0.203 4.863 4.660 -0.000 0.000 0.250 245 W C 1.481 177.989 176.519 -0.018 0.000 1.314 245 W CA 1.061 58.284 57.345 -0.203 0.000 1.540 245 W CB -1.031 28.178 29.460 -0.418 0.000 1.127 245 W HN 0.324 nan 8.180 nan 0.000 0.679 246 S N -0.787 114.889 115.700 -0.039 0.000 2.539 246 S HA 0.357 4.827 4.470 -0.000 0.000 0.226 246 S C 1.727 176.517 174.600 0.316 0.000 1.054 246 S CA 0.657 58.788 58.200 -0.114 0.000 0.910 246 S CB -0.043 62.800 63.200 -0.595 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.233 110.231 108.800 0.330 0.000 2.849 247 G HA2 0.175 4.135 3.960 -0.000 0.000 0.202 247 G HA3 0.175 4.135 3.960 -0.000 0.000 0.202 247 G C 0.683 175.838 174.900 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 0.125 120.792 120.400 0.445 0.000 2.182 248 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 248 D C 1.706 178.236 176.300 0.383 0.000 0.986 248 D CA 0.497 54.790 54.000 0.488 0.000 0.847 248 D CB -0.214 40.913 40.800 0.545 0.000 0.942 248 D HN 0.446 nan 8.370 nan 0.000 0.467 249 W N 0.139 121.492 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 -0.000 0.000 0.281 249 W C 0.716 177.139 176.519 -0.161 0.000 1.219 249 W CA 1.060 58.371 57.345 -0.057 0.000 1.220 249 W CB -0.014 29.292 29.460 -0.257 0.000 1.127 249 W HN 0.141 nan 8.180 nan 0.000 0.556 250 Y N -0.896 119.555 120.300 0.250 0.000 2.500 250 Y HA 0.092 4.641 4.550 -0.000 0.000 0.284 250 Y C 2.407 178.289 175.900 -0.030 0.000 1.118 250 Y CA 0.533 58.660 58.100 0.045 0.000 1.241 250 Y CB -0.971 37.517 38.460 0.047 0.000 1.171 250 Y HN -0.286 nan 8.280 nan 0.000 0.540 251 L N -0.141 121.187 121.223 0.175 0.000 2.156 251 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 251 L C 1.448 178.409 176.870 0.152 0.000 1.095 251 L CA 1.146 56.022 54.840 0.059 0.000 0.770 251 L CB -0.302 41.602 42.059 -0.258 0.000 0.914 251 L HN 0.149 nan 8.230 nan 0.000 0.439 252 D N -0.014 120.530 120.400 0.240 0.000 2.097 252 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 252 D C -0.576 175.742 176.300 0.031 0.000 0.989 252 D CA 1.247 55.426 54.000 0.299 0.000 0.827 252 D CB -1.313 39.720 40.800 0.388 0.000 0.966 252 D HN 0.206 nan 8.370 nan 0.000 0.456 253 P HA -0.034 nan 4.420 nan 0.000 0.220 253 P C 1.387 178.561 177.300 -0.211 0.000 1.148 253 P CA 0.818 63.721 63.100 -0.328 0.000 0.803 253 P CB 0.120 31.468 31.700 -0.586 0.000 0.782 254 I N -2.957 117.548 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.969 4.170 -0.000 0.000 0.243 254 I C 1.943 177.990 176.117 -0.116 0.000 1.094 254 I CA 1.444 62.710 61.300 -0.058 0.000 1.393 254 I CB -0.444 37.530 38.000 -0.044 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.629 119.505 120.300 -0.276 0.000 2.397 255 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 255 Y C 1.673 177.256 175.900 -0.529 0.000 1.115 255 Y CA 1.106 58.937 58.100 -0.449 0.000 1.208 255 Y CB 0.098 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 4.950 4.527 -0.000 0.000 0.314 256 F C 1.686 177.101 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.923 58.000 -0.203 0.000 1.217 256 F CB 0.072 39.052 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 -0.000 0.000 0.252 257 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 257 G C -0.097 174.652 174.900 -0.251 0.000 1.024 257 G CA 0.406 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 -1.378 118.709 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 258 E C -0.901 175.610 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.941 56.400 -0.135 0.000 0.782 258 E CB 0.919 30.608 29.700 -0.018 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.634 121.830 120.300 -0.174 0.000 2.457 259 Y HA 0.178 4.728 4.550 -0.000 0.000 0.341 259 Y C -1.693 174.140 175.900 -0.112 0.000 1.240 259 Y CA -1.573 56.336 58.100 -0.319 0.000 1.437 259 Y CB 0.371 38.465 38.460 -0.612 0.000 1.328 259 Y HN 0.342 nan 8.280 nan 0.000 0.588 260 P HA -0.071 nan 4.420 nan 0.000 0.262 260 P C 0.315 177.612 177.300 -0.006 0.000 1.199 260 P CA -0.072 63.056 63.100 0.047 0.000 0.763 260 P CB 1.060 32.688 31.700 -0.120 0.000 0.790 261 K N 3.584 124.039 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 -0.000 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 -1.064 31.522 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.268 119.752 119.950 0.117 0.000 2.202 262 F HA -0.162 4.364 4.527 -0.000 0.000 0.301 262 F C 1.961 177.830 175.800 0.115 0.000 1.082 262 F CA 0.891 58.946 58.000 0.091 0.000 1.313 262 F CB -0.660 38.359 39.000 0.032 0.000 1.024 262 F HN -0.131 nan 8.300 nan 0.000 0.495 263 M N 0.676 119.966 119.600 -0.517 0.000 2.236 263 M HA 0.027 4.507 4.480 -0.000 0.000 0.266 263 M C 2.351 178.685 176.300 0.057 0.000 1.070 263 M CA 1.080 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 0.103 121.470 121.223 0.240 0.000 2.012 264 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 264 L C 2.069 179.067 176.870 0.213 0.000 1.073 264 L CA 1.248 56.275 54.840 0.311 0.000 0.748 264 L CB -0.737 41.458 42.059 0.227 0.000 0.891 264 L HN 0.265 nan 8.230 nan 0.000 0.431 265 D N -0.958 119.541 120.400 0.164 0.000 2.144 265 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 265 D C 1.780 178.150 176.300 0.118 0.000 0.984 265 D CA 1.018 55.096 54.000 0.132 0.000 0.834 265 D CB -0.290 40.593 40.800 0.139 0.000 0.955 265 D HN 0.469 nan 8.370 nan 0.000 0.465 266 W N 0.726 121.986 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.398 4.660 -0.000 0.000 0.309 266 W C 1.778 178.237 176.519 -0.100 0.000 1.206 266 W CA 1.004 58.260 57.345 -0.148 0.000 1.284 266 W CB -0.404 28.861 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.907 121.279 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 267 Y C 2.581 178.508 175.900 0.045 0.000 1.137 267 Y CA 1.907 60.050 58.100 0.072 0.000 1.163 267 Y CB -1.298 37.186 38.460 0.040 0.000 0.988 267 Y HN 0.116 nan 8.280 nan 0.000 0.518 268 E N 0.289 120.595 120.200 0.177 0.000 2.085 268 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 268 E C 2.161 178.746 176.600 -0.026 0.000 0.994 268 E CA 1.209 57.650 56.400 0.067 0.000 0.801 268 E CB -0.307 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 2.289 269 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 269 N C 1.696 177.099 175.510 -0.179 0.000 1.016 269 N CA 0.649 53.605 53.050 -0.157 0.000 0.872 269 N CB 0.048 38.384 38.487 -0.251 0.000 0.973 269 N HN 0.258 nan 8.380 nan 0.000 0.433 270 L N -0.529 120.609 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 4.340 -0.000 0.000 0.225 270 L C 1.079 177.807 176.870 -0.237 0.000 1.119 270 L CA 0.402 55.193 54.840 -0.082 0.000 0.871 270 L CB 0.135 42.282 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.441 108.215 108.800 -0.241 0.000 2.203 271 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 271 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 271 G C -0.519 174.028 174.900 -0.588 0.000 1.058 271 G CA -0.524 44.342 45.100 -0.390 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.559 119.722 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.274 4.550 -0.000 0.000 0.344 272 Y C 0.398 176.267 175.900 -0.053 0.000 0.969 272 Y CA -0.971 57.086 58.100 -0.072 0.000 1.052 272 Y CB 2.209 40.590 38.460 -0.132 0.000 1.215 272 Y HN 0.138 nan 8.280 nan 0.000 0.451 273 K N 3.491 123.927 120.400 0.060 0.000 2.523 273 K HA 0.401 4.721 4.320 -0.000 0.000 0.257 273 K C -3.099 173.465 176.600 -0.060 0.000 0.932 273 K CA -2.142 54.154 56.287 0.014 0.000 0.812 273 K CB 2.629 35.131 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -2.444 174.697 177.300 -0.266 0.000 1.216 274 P CA -1.233 61.730 63.100 -0.228 0.000 0.771 274 P CB 0.110 31.563 31.700 -0.411 0.000 0.864 275 P HA 0.149 nan 4.420 nan 0.000 0.238 275 P C 0.088 177.277 177.300 -0.186 0.000 1.729 275 P CA 0.092 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.487 31.233 31.700 0.032 0.000 1.980 276 I N 1.694 122.098 120.570 -0.277 0.000 2.421 276 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 276 I C 0.752 176.915 176.117 0.077 0.000 1.089 276 I CA -0.371 60.851 61.300 -0.131 0.000 1.354 276 I CB 0.783 38.740 38.000 -0.073 0.000 1.413 276 I HN -0.061 nan 8.210 nan 0.000 0.513 277 V N 5.657 125.689 119.914 0.197 0.000 2.509 277 V HA 0.052 4.172 4.120 -0.000 0.000 0.284 277 V C 0.290 176.455 176.094 0.118 0.000 1.047 277 V CA -0.587 61.797 62.300 0.139 0.000 0.952 277 V CB 1.634 33.545 31.823 0.148 0.000 0.988 277 V HN 0.687 nan 8.190 nan 0.000 0.469 278 D N 3.316 123.764 120.400 0.080 0.000 2.581 278 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 278 D C 1.109 177.450 176.300 0.068 0.000 1.145 278 D CA 2.123 56.163 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 3.545 112.386 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.225 279 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.225 279 G C 1.134 176.075 174.900 0.068 0.000 1.003 279 G CA 0.382 45.518 45.100 0.060 0.000 0.622 279 G HN 0.560 nan 8.290 nan 0.000 0.507 280 D N 0.771 121.230 120.400 0.098 0.000 2.106 280 D HA -0.096 4.544 4.640 -0.000 0.000 0.191 280 D C 2.702 179.046 176.300 0.073 0.000 0.997 280 D CA 1.676 55.739 54.000 0.106 0.000 0.834 280 D CB -0.221 40.720 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 -0.000 0.000 0.262 281 M C 1.864 178.191 176.300 0.046 0.000 1.063 281 M CA 1.262 56.572 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 0.299 120.540 120.200 0.067 0.000 2.152 282 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 282 E C 2.210 178.846 176.600 0.059 0.000 0.983 282 E CA 0.696 57.146 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 0.445 nan 8.360 nan 0.000 0.467 283 L N 0.110 121.357 121.223 0.040 0.000 2.093 283 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 283 L C 2.133 179.013 176.870 0.017 0.000 1.085 283 L CA 0.927 55.780 54.840 0.021 0.000 0.755 283 L CB -0.334 41.738 42.059 0.022 0.000 0.904 283 L HN 0.158 nan 8.230 nan 0.000 0.435 284 I N -1.271 119.312 120.570 0.023 0.000 2.439 284 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 284 I C 1.438 177.597 176.117 0.070 0.000 1.139 284 I CA 0.477 61.794 61.300 0.030 0.000 1.438 284 I CB -0.364 37.610 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.517 122.552 119.070 -0.058 0.000 3.775 285 H HA 0.143 4.699 4.556 -0.000 0.000 0.200 285 H C -0.360 174.918 175.328 -0.083 0.000 1.655 285 H CA 0.032 56.038 56.048 -0.069 0.000 1.359 285 H CB -0.684 29.053 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.959 121.754 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.667 4.340 -0.000 0.000 0.265 286 Q C -2.460 173.446 176.000 -0.157 0.000 0.985 286 Q CA -2.376 53.357 55.803 -0.117 0.000 0.849 286 Q CB 1.685 30.352 28.738 -0.117 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.045 nan 4.420 nan 0.000 0.263 287 P C -0.353 176.821 177.300 -0.210 0.000 1.195 287 P CA 0.317 63.280 63.100 -0.227 0.000 0.762 287 P CB 0.228 31.834 31.700 -0.157 0.000 0.799 288 I N -0.665 119.736 120.570 -0.281 0.000 2.648 288 I HA 0.418 4.588 4.170 -0.000 0.000 0.304 288 I C 0.468 176.496 176.117 -0.150 0.000 1.009 288 I CA -0.703 60.462 61.300 -0.225 0.000 1.114 288 I CB 2.026 39.890 38.000 -0.227 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.048 123.382 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 289 D C -0.085 176.361 176.300 0.242 0.000 0.962 289 D CA 1.502 55.550 54.000 0.079 0.000 0.865 289 D CB 0.160 41.068 40.800 0.180 0.000 0.939 289 D HN 0.560 nan 8.370 nan 0.000 0.510 290 F N -1.246 118.775 119.950 0.118 0.000 2.773 290 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 290 F C -1.952 173.949 175.800 0.167 0.000 1.160 290 F CA -1.407 56.680 58.000 0.146 0.000 0.920 290 F CB 0.903 40.045 39.000 0.237 0.000 1.323 290 F HN -0.392 nan 8.300 nan 0.000 0.457 291 I N 1.514 122.304 120.570 0.368 0.000 2.436 291 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 291 I C 0.048 176.406 176.117 0.402 0.000 1.010 291 I CA -1.105 60.329 61.300 0.224 0.000 1.098 291 I CB 2.007 40.047 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.338 116.354 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.447 3.960 -0.000 0.000 0.306 292 G HA3 0.487 4.447 3.960 -0.000 0.000 0.306 292 G C -0.323 174.674 174.900 0.162 0.000 1.094 292 G CA -0.335 44.956 45.100 0.318 0.000 0.953 292 G HN 0.344 nan 8.290 nan 0.000 0.420 293 I N 2.799 123.449 120.570 0.134 0.000 2.325 293 I HA 0.188 4.357 4.170 -0.000 0.000 0.291 293 I C -0.536 175.630 176.117 0.081 0.000 1.019 293 I CA -0.921 60.443 61.300 0.106 0.000 1.302 293 I CB 1.126 39.187 38.000 0.101 0.000 1.401 293 I HN 0.289 nan 8.210 nan 0.000 0.485 294 N N 6.977 125.728 118.700 0.084 0.000 2.501 294 N HA 0.240 4.980 4.740 -0.000 0.000 0.245 294 N C -1.010 174.546 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.032 0.000 0.941 294 N CB 1.278 39.800 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.776 121.982 120.300 -0.157 0.000 2.446 295 Y HA 0.405 4.955 4.550 -0.000 0.000 0.345 295 Y C -0.488 175.274 175.900 -0.229 0.000 0.984 295 Y CA -0.451 57.615 58.100 -0.057 0.000 1.058 295 Y CB 1.075 39.572 38.460 0.062 0.000 1.220 295 Y HN 0.471 nan 8.280 nan 0.000 0.455 296 Y N 0.979 120.891 120.300 -0.646 0.000 2.589 296 Y HA 0.258 4.808 4.550 -0.000 0.000 0.274 296 Y C 0.573 176.299 175.900 -0.289 0.000 1.177 296 Y CA 0.487 58.474 58.100 -0.189 0.000 1.123 296 Y CB 1.051 39.560 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.540 113.700 114.554 -0.523 0.000 2.718 297 T HA 0.630 4.980 4.350 -0.000 0.000 0.306 297 T C -1.676 173.021 174.700 -0.005 0.000 1.485 297 T CA 0.025 62.064 62.100 -0.102 0.000 0.997 297 T CB 1.098 70.021 68.868 0.091 0.000 1.504 297 T HN 0.181 nan 8.240 nan 0.000 0.497 298 S N 0.376 116.228 115.700 0.253 0.000 2.596 298 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 298 S C -0.607 174.010 174.600 0.028 0.000 1.155 298 S CA -0.339 58.012 58.200 0.251 0.000 0.827 298 S CB 1.400 64.957 63.200 0.596 0.000 1.130 298 S HN 1.356 nan 8.310 nan 0.000 0.467 299 S N 0.482 116.134 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 -0.000 0.000 0.316 299 S C -0.710 173.758 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.288 64.414 63.200 -0.124 0.000 1.276 299 S HN 0.985 nan 8.310 nan 0.000 0.565 300 M N 2.176 121.672 119.600 -0.174 0.000 2.046 300 M HA 0.496 4.976 4.480 -0.000 0.000 0.309 300 M C -1.966 174.250 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.839 55.300 -0.136 0.000 0.915 300 M CB 0.474 33.040 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.365 121.976 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.468 4.740 -0.000 0.000 0.288 301 N C -1.285 174.167 175.510 -0.096 0.000 1.186 301 N CA -0.701 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.433 39.803 38.487 -0.195 0.000 1.219 301 N HN 0.651 nan 8.380 nan 0.000 0.525 302 R N -0.673 119.763 120.500 -0.107 0.000 2.707 302 R HA 0.390 4.730 4.340 -0.000 0.000 0.272 302 R C -1.501 174.792 176.300 -0.012 0.000 1.011 302 R CA -0.902 55.186 56.100 -0.019 0.000 0.893 302 R CB 0.496 30.792 30.300 -0.007 0.000 1.233 302 R HN 0.453 nan 8.270 nan 0.000 0.464 303 Y N 2.378 122.630 120.300 -0.081 0.000 2.511 303 Y HA 0.250 4.800 4.550 -0.000 0.000 0.332 303 Y C -0.770 175.098 175.900 -0.054 0.000 1.177 303 Y CA 0.318 58.371 58.100 -0.079 0.000 1.422 303 Y CB 0.707 39.134 38.460 -0.055 0.000 1.271 303 Y HN 0.782 nan 8.280 nan 0.000 0.550 304 N N 7.540 125.833 118.700 -0.678 0.000 2.699 304 N HA 0.241 4.980 4.740 -0.000 0.000 0.271 304 N C -2.713 172.460 175.510 -0.561 0.000 1.216 304 N CA -1.605 51.111 53.050 -0.557 0.000 0.844 304 N CB 1.948 40.271 38.487 -0.272 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 0.641 63.562 63.100 -0.298 0.000 0.777 305 P CB 0.202 31.781 31.700 -0.202 0.000 0.794 306 G N -0.270 108.438 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.278 306 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.278 306 G C 0.797 175.652 174.900 -0.075 0.000 1.349 306 G CA -0.317 44.727 45.100 -0.093 0.000 1.037 306 G HN 0.035 nan 8.290 nan 0.000 0.508 307 E N -0.433 119.735 120.200 -0.053 0.000 2.118 307 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 307 E C 2.764 179.333 176.600 -0.051 0.000 0.992 307 E CA 1.040 57.417 56.400 -0.039 0.000 0.804 307 E CB -0.147 29.537 29.700 -0.028 0.000 0.741 307 E HN 0.444 nan 8.360 nan 0.000 0.458 308 A N 1.054 123.833 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 308 A C 2.350 179.874 177.584 -0.100 0.000 1.164 308 A CA 1.671 53.660 52.037 -0.080 0.000 0.643 308 A CB -0.819 18.127 19.000 -0.089 0.000 0.806 308 A HN 0.364 nan 8.150 nan 0.000 0.451 309 G N -1.569 107.162 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 -0.000 0.000 0.217 309 G HA3 0.393 4.353 3.960 -0.000 0.000 0.217 309 G C 1.134 175.972 174.900 -0.104 0.000 1.138 309 G CA 0.693 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 3.685 3.960 -0.000 0.000 0.226 310 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 310 G C 0.966 175.875 174.900 0.015 0.000 1.354 310 G CA 0.194 45.277 45.100 -0.029 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.352 119.272 119.600 0.040 0.000 2.149 311 M HA 0.039 4.519 4.480 -0.000 0.000 0.261 311 M C 2.296 178.720 176.300 0.207 0.000 1.064 311 M CA 2.062 57.430 55.300 0.114 0.000 1.102 311 M CB -0.804 31.873 32.600 0.130 0.000 1.369 311 M HN 0.520 nan 8.290 nan 0.000 0.408 312 L N -0.158 120.995 121.223 -0.118 0.000 2.591 312 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 312 L C 0.738 177.455 176.870 -0.256 0.000 1.133 312 L CA -0.135 54.465 54.840 -0.401 0.000 0.880 312 L CB -0.262 41.298 42.059 -0.832 0.000 1.033 312 L HN 0.253 nan 8.230 nan 0.000 0.450 313 S N 0.248 115.959 115.700 0.017 0.000 3.614 313 S HA -0.188 4.282 4.470 -0.000 0.000 0.360 313 S C 0.424 174.953 174.600 -0.119 0.000 1.023 313 S CA 0.952 59.153 58.200 0.003 0.000 1.114 313 S CB -1.069 62.300 63.200 0.281 0.000 0.907 313 S HN 0.516 nan 8.310 nan 0.000 0.470 314 S N 0.775 116.359 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.860 4.470 -0.000 0.000 0.262 314 S C -0.673 173.811 174.600 -0.192 0.000 1.229 314 S CA -0.627 57.451 58.200 -0.203 0.000 1.151 314 S CB 0.929 63.952 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 4.927 4.350 -0.000 0.000 0.283 315 E C -0.098 176.394 176.600 -0.181 0.000 1.030 315 E CA -0.515 55.785 56.400 -0.167 0.000 0.836 315 E CB 1.034 30.634 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.416 128.139 122.820 -0.162 0.000 2.363 316 A HA 0.445 4.765 4.320 -0.000 0.000 0.270 316 A C -0.308 177.172 177.584 -0.174 0.000 1.121 316 A CA -0.402 51.539 52.037 -0.161 0.000 0.800 316 A CB 0.335 19.260 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.750 122.198 120.570 -0.204 0.000 2.436 317 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 317 I C 0.633 176.680 176.117 -0.117 0.000 1.010 317 I CA -0.450 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.978 39.699 38.000 -0.465 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.800 121.460 115.700 -0.067 0.000 2.546 318 S HA 0.116 4.585 4.470 -0.000 0.000 0.290 318 S C 1.055 175.667 174.600 0.020 0.000 1.290 318 S CA 0.061 58.255 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 4.320 123.948 119.600 0.046 0.000 2.556 319 M HA 0.180 4.659 4.480 -0.000 0.000 0.245 319 M C 1.772 178.128 176.300 0.094 0.000 1.128 319 M CA 0.650 55.998 55.300 0.081 0.000 1.069 319 M CB -0.272 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 3.702 3.960 -0.000 0.000 0.257 320 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.257 320 G C 0.261 175.222 174.900 0.102 0.000 0.983 320 G CA 0.219 45.369 45.100 0.083 0.000 0.676 320 G HN 0.689 nan 8.290 nan 0.000 0.528 321 A N 0.688 123.584 122.820 0.127 0.000 2.346 321 A HA 0.679 4.999 4.320 -0.000 0.000 0.252 321 A C -0.762 176.916 177.584 0.156 0.000 1.089 321 A CA -0.347 51.784 52.037 0.156 0.000 0.797 321 A CB 0.244 19.369 19.000 0.208 0.000 1.047 321 A HN 0.349 nan 8.150 nan 0.000 0.494 322 P HA 0.237 nan 4.420 nan 0.000 0.269 322 P C -0.883 176.537 177.300 0.201 0.000 1.209 322 P CA 0.171 63.372 63.100 0.169 0.000 0.776 322 P CB 0.580 32.385 31.700 0.175 0.000 0.876 323 K N 0.312 120.818 120.400 0.177 0.000 2.340 323 K HA 0.465 4.785 4.320 -0.000 0.000 0.244 323 K C 0.523 177.196 176.600 0.122 0.000 0.973 323 K CA -0.728 55.656 56.287 0.162 0.000 0.828 323 K CB 1.464 34.038 32.500 0.123 0.000 1.226 323 K HN 0.458 nan 8.250 nan 0.000 0.437 324 T N -2.115 112.424 114.554 -0.025 0.000 2.788 324 T HA 0.089 4.439 4.350 -0.000 0.000 0.280 324 T C 0.619 175.141 174.700 -0.297 0.000 0.984 324 T CA -0.553 61.326 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 -0.005 4.635 4.640 -0.000 0.000 0.216 325 D C 1.368 177.496 176.300 -0.286 0.000 0.968 325 D CA 0.501 54.371 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 -0.955 119.318 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.261 4.170 -0.000 0.000 0.326 326 I C 1.055 176.942 176.117 -0.384 0.000 1.283 326 I CA 0.435 61.420 61.300 -0.524 0.000 1.161 326 I CB 0.216 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 0.206 108.865 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 327 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 327 G C -0.342 174.696 174.900 0.229 0.000 0.984 327 G CA -0.328 44.779 45.100 0.012 0.000 0.660 327 G HN 0.236 nan 8.290 nan 0.000 0.525 328 W N 1.929 123.227 121.300 -0.003 0.000 2.351 328 W HA 0.630 5.289 4.660 -0.000 0.000 0.311 328 W C 0.630 177.200 176.519 0.084 0.000 1.168 328 W CA -1.750 55.616 57.345 0.035 0.000 1.200 328 W CB 0.253 29.731 29.460 0.029 0.000 1.221 328 W HN 0.191 nan 8.180 nan 0.000 0.519 329 E N 2.459 122.857 120.200 0.330 0.000 2.398 329 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 329 E C -0.069 176.760 176.600 0.381 0.000 1.046 329 E CA -0.262 56.311 56.400 0.289 0.000 0.908 329 E CB 0.939 30.772 29.700 0.222 0.000 0.963 329 E HN 0.062 nan 8.360 nan 0.000 0.431 330 I N 3.312 124.118 120.570 0.394 0.000 2.301 330 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 330 I C -0.559 175.838 176.117 0.465 0.000 1.046 330 I CA -0.126 61.466 61.300 0.487 0.000 1.282 330 I CB -0.372 37.900 38.000 0.453 0.000 1.409 330 I HN 0.534 nan 8.210 nan 0.000 0.484 331 Y N 5.926 126.441 120.300 0.358 0.000 2.592 331 Y HA 0.514 5.063 4.550 -0.000 0.000 0.354 331 Y C 1.010 177.071 175.900 0.268 0.000 1.063 331 Y CA -0.640 57.628 58.100 0.280 0.000 1.205 331 Y CB 1.266 39.908 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.740 124.474 122.820 -0.143 0.000 1.948 332 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 332 A C 1.999 179.337 177.584 -0.410 0.000 1.177 332 A CA 2.146 53.833 52.037 -0.584 0.000 0.636 332 A CB -0.265 18.280 19.000 -0.758 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.733 119.176 120.200 -0.484 0.000 2.265 333 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 333 E C 1.931 178.421 176.600 -0.184 0.000 0.996 333 E CA 0.738 56.915 56.400 -0.371 0.000 0.832 333 E CB -0.365 29.043 29.700 -0.486 0.000 0.756 333 E HN 0.595 nan 8.360 nan 0.000 0.491 334 G N 0.915 109.689 108.800 -0.044 0.000 2.448 334 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 334 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 334 G C 1.462 175.947 174.900 -0.693 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 -0.826 119.865 121.223 -0.886 0.000 1.994 335 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 335 L C 2.584 179.185 176.870 -0.447 0.000 1.071 335 L CA 1.818 56.119 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.478 42.059 -0.392 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.038 121.119 120.300 -0.365 0.000 2.128 336 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 336 Y C 2.252 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.039 59.991 58.100 -0.246 0.000 1.149 336 Y CB -0.366 37.985 38.460 -0.181 0.000 0.976 336 Y HN 0.313 nan 8.280 nan 0.000 0.505 337 D N 0.235 120.376 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 337 D C 2.166 177.879 176.300 -0.979 0.000 0.992 337 D CA 1.510 55.159 54.000 -0.584 0.000 0.833 337 D CB -0.596 40.005 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 -1.176 0.000 2.056 338 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 338 L C 2.169 178.802 176.870 -0.395 0.000 1.078 338 L CA 1.333 55.605 54.840 -0.947 0.000 0.749 338 L CB -0.563 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 -0.943 120.068 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 339 L C 2.748 179.496 176.870 -0.204 0.000 1.077 339 L CA 1.254 55.976 54.840 -0.196 0.000 0.747 339 L CB -0.544 41.422 42.059 -0.156 0.000 0.896 339 L HN 0.259 nan 8.230 nan 0.000 0.432 340 R N -0.281 119.994 120.500 -0.375 0.000 2.081 340 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 340 R C 2.296 178.517 176.300 -0.132 0.000 1.131 340 R CA 1.689 57.590 56.100 -0.332 0.000 0.960 340 R CB -0.908 29.052 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.453 120.625 120.300 -0.214 0.000 2.114 341 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 341 Y C 2.019 177.932 175.900 0.022 0.000 1.143 341 Y CA 2.564 60.639 58.100 -0.042 0.000 1.135 341 Y CB -0.576 37.911 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 -0.197 4.153 4.350 -0.000 0.000 0.267 342 T C 2.085 176.855 174.700 0.115 0.000 1.039 342 T CA 1.397 63.646 62.100 0.249 0.000 1.142 342 T CB -0.780 68.212 68.868 0.206 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 4.177 4.320 -0.000 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.660 53.688 52.037 -0.016 0.000 0.623 343 A CB -0.551 18.427 19.000 -0.037 0.000 0.818 343 A HN 0.355 nan 8.150 nan 0.000 0.443 344 D N -0.481 119.849 120.400 -0.117 0.000 2.084 344 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 344 D C 1.927 178.097 176.300 -0.216 0.000 0.985 344 D CA 1.618 55.528 54.000 -0.149 0.000 0.826 344 D CB -0.315 40.385 40.800 -0.167 0.000 0.978 344 D HN 0.555 nan 8.370 nan 0.000 0.456 345 K N -0.218 119.945 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.193 4.320 -0.000 0.000 0.206 345 K C 1.046 177.335 176.600 -0.519 0.000 1.050 345 K CA 0.957 56.901 56.287 -0.571 0.000 0.935 345 K CB -0.041 31.869 32.500 -0.983 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.070 120.152 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 -0.000 0.000 0.294 346 Y C 0.870 176.700 175.900 -0.117 0.000 1.170 346 Y CA 0.058 58.002 58.100 -0.260 0.000 1.265 346 Y CB 0.659 38.677 38.460 -0.736 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.332 110.157 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.257 347 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.257 347 G C 0.229 175.168 174.900 0.065 0.000 1.042 347 G CA 0.207 45.349 45.100 0.071 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 4.610 4.740 -0.000 0.000 0.258 348 N C -1.017 174.527 175.510 0.057 0.000 1.016 348 N CA 1.325 54.396 53.050 0.036 0.000 0.747 348 N CB -0.218 38.284 38.487 0.024 0.000 0.895 348 N HN 0.633 nan 8.380 nan 0.000 0.543 349 P HA 0.137 nan 4.420 nan 0.000 0.279 349 P C -0.298 177.041 177.300 0.064 0.000 1.282 349 P CA -0.248 62.919 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 0.956 115.549 114.554 0.065 0.000 2.888 350 T HA 0.255 4.605 4.350 -0.000 0.000 0.301 350 T C 0.255 174.914 174.700 -0.068 0.000 1.001 350 T CA 0.307 62.380 62.100 -0.045 0.000 1.147 350 T CB -0.455 68.384 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 4.923 4.340 -0.000 0.000 0.271 351 L C -1.188 175.506 176.870 -0.293 0.000 1.002 351 L CA -1.102 53.669 54.840 -0.115 0.000 0.818 351 L CB 1.571 43.624 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.412 122.744 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.957 4.550 -0.000 0.000 0.336 352 Y C 0.030 175.899 175.900 -0.052 0.000 0.979 352 Y CA -0.670 57.385 58.100 -0.074 0.000 1.080 352 Y CB 1.919 40.244 38.460 -0.225 0.000 1.190 352 Y HN 0.363 nan 8.280 nan 0.000 0.446 353 I N 3.931 124.569 120.570 0.114 0.000 2.357 353 I HA 0.008 4.178 4.170 -0.000 0.000 0.300 353 I C 0.991 177.044 176.117 -0.106 0.000 1.159 353 I CA 0.204 61.533 61.300 0.048 0.000 1.339 353 I CB 0.376 38.459 38.000 0.137 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.334 115.833 114.554 -0.091 0.000 3.118 354 T HA 0.117 4.466 4.350 -0.000 0.000 0.260 354 T C 0.555 175.190 174.700 -0.108 0.000 1.139 354 T CA 0.449 62.442 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 0.380 120.516 120.200 -0.108 0.000 2.397 355 E HA 0.499 4.849 4.350 -0.000 0.000 0.293 355 E C -1.732 174.704 176.600 -0.273 0.000 0.930 355 E CA -0.748 55.606 56.400 -0.077 0.000 0.793 355 E CB 1.596 31.259 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.550 120.132 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.251 4.740 -0.000 0.000 0.244 356 N C -1.474 174.158 175.510 0.204 0.000 1.106 356 N CA -0.122 52.825 53.050 -0.171 0.000 1.018 356 N CB 1.690 40.212 38.487 0.058 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.741 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.774 3.960 -0.000 0.000 0.293 357 G HA3 0.814 4.774 3.960 -0.000 0.000 0.293 357 G C -1.832 173.167 174.900 0.165 0.000 1.402 357 G CA -0.136 45.247 45.100 0.470 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.357 121.319 122.820 -0.240 0.000 2.401 358 A HA 0.645 4.965 4.320 -0.000 0.000 0.310 358 A C -0.412 176.588 177.584 -0.974 0.000 1.075 358 A CA -0.320 51.221 52.037 -0.827 0.000 0.746 358 A CB 1.486 19.794 19.000 -1.153 0.000 1.277 358 A HN 1.911 nan 8.150 nan 0.000 0.425 359 C N 2.546 120.962 119.300 -1.474 0.000 2.225 359 C HA 0.750 5.210 4.460 -0.000 0.000 0.328 359 C C -1.500 172.853 174.990 -1.061 0.000 1.187 359 C CA -0.402 57.691 59.018 -1.541 0.000 1.665 359 C CB -2.060 24.649 27.740 -1.718 0.000 2.253 359 C HN 0.546 nan 8.230 nan 0.000 0.497 360 Y N 5.376 125.438 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.926 4.550 -0.000 0.000 0.328 360 Y C 0.801 176.617 175.900 -0.140 0.000 0.992 360 Y CA -0.812 57.156 58.100 -0.220 0.000 1.151 360 Y CB 0.934 39.300 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 -0.000 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 38.243 38.487 0.028 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.117 120.565 120.400 0.079 0.000 2.493 362 D HA 0.208 4.848 4.640 -0.000 0.000 0.240 362 D C 1.127 177.468 176.300 0.068 0.000 1.142 362 D CA 0.554 54.584 54.000 0.050 0.000 0.872 362 D CB 0.786 41.600 40.800 0.023 0.000 1.173 362 D HN 0.182 nan 8.370 nan 0.000 0.467 363 G N 0.889 109.696 108.800 0.012 0.000 2.938 363 G HA2 0.515 4.475 3.960 -0.000 0.000 0.258 363 G HA3 0.515 4.475 3.960 -0.000 0.000 0.258 363 G C -0.819 173.946 174.900 -0.225 0.000 1.356 363 G CA -0.764 44.292 45.100 -0.072 0.000 1.052 363 G HN 0.323 nan 8.290 nan 0.000 0.550 364 L N 0.909 121.916 121.223 -0.360 0.000 2.410 364 L HA 0.313 4.653 4.340 -0.000 0.000 0.273 364 L C 0.943 177.717 176.870 -0.160 0.000 1.152 364 L CA 0.367 55.027 54.840 -0.300 0.000 0.855 364 L CB 1.176 43.046 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.747 118.366 115.700 -0.136 0.000 2.681 365 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 365 S C 1.402 175.980 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.413 58.200 -0.041 0.000 0.988 365 S CB 0.729 63.962 63.200 0.056 0.000 1.006 365 S HN 0.511 nan 8.310 nan 0.000 0.558 366 L N 1.021 122.241 121.223 -0.005 0.000 2.450 366 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 366 L C 2.153 179.024 176.870 0.001 0.000 1.149 366 L CA 0.816 55.651 54.840 -0.008 0.000 0.816 366 L CB -0.455 41.605 42.059 0.001 0.000 0.932 366 L HN 0.751 nan 8.230 nan 0.000 0.449 367 D N 0.627 121.043 120.400 0.027 0.000 2.178 367 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 367 D C 1.683 177.983 176.300 0.000 0.000 0.980 367 D CA 1.513 55.547 54.000 0.056 0.000 0.842 367 D CB 0.324 41.243 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.389 109.159 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 368 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 368 G C 0.427 175.253 174.900 -0.124 0.000 0.990 368 G CA 0.160 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 -0.825 119.564 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.092 4.340 -0.000 0.000 0.264 369 R C -0.770 175.243 176.300 -0.477 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.282 0.000 1.002 369 R CB 1.144 31.297 30.300 -0.244 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.359 122.703 120.570 -0.377 0.000 2.330 370 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 370 I C -0.171 175.791 176.117 -0.259 0.000 1.025 370 I CA -0.263 60.856 61.300 -0.302 0.000 1.197 370 I CB 0.826 38.734 38.000 -0.153 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.285 124.352 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 -0.000 0.000 0.238 371 H C -0.254 175.056 175.328 -0.030 0.000 1.847 371 H CA -0.393 55.654 56.048 -0.002 0.000 1.368 371 H CB -0.470 29.286 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.085 121.512 120.400 0.046 0.000 2.845 372 D HA -0.039 4.601 4.640 -0.000 0.000 0.235 372 D C 1.093 177.347 176.300 -0.077 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.537 41.338 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.853 120.604 119.800 -0.082 0.000 2.181 373 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 373 Q C 1.676 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.100 56.829 55.803 -0.123 0.000 0.862 373 Q CB -0.023 28.660 28.738 -0.091 0.000 0.905 373 Q HN 0.501 nan 8.270 nan 0.000 0.429 374 R N -0.361 119.947 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 374 R C 2.345 178.444 176.300 -0.335 0.000 1.127 374 R CA 1.316 57.105 56.100 -0.517 0.000 0.968 374 R CB -0.186 29.428 30.300 -1.144 0.000 0.861 374 R HN 0.119 nan 8.270 nan 0.000 0.440 375 R N 0.698 121.084 120.500 -0.190 0.000 2.090 375 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 375 R C 2.078 178.386 176.300 0.012 0.000 1.110 375 R CA 1.144 57.331 56.100 0.144 0.000 0.973 375 R CB -0.090 30.304 30.300 0.157 0.000 0.869 375 R HN 0.177 nan 8.270 nan 0.000 0.440 376 I N 1.134 121.578 120.570 -0.210 0.000 2.179 376 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 376 I C 1.578 177.366 176.117 -0.549 0.000 1.088 376 I CA 1.350 62.269 61.300 -0.635 0.000 1.357 376 I CB -0.366 37.203 38.000 -0.718 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.109 120.362 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 377 D C 1.914 178.249 176.300 0.058 0.000 0.987 377 D CA 1.437 55.379 54.000 -0.096 0.000 0.829 377 D CB -0.467 40.312 40.800 -0.035 0.000 0.961 377 D HN 0.374 nan 8.370 nan 0.000 0.460 378 Y N 1.599 121.938 120.300 0.064 0.000 2.114 378 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 378 Y C 2.298 178.364 175.900 0.277 0.000 1.143 378 Y CA 1.421 59.662 58.100 0.235 0.000 1.135 378 Y CB -0.490 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 -0.086 121.350 121.223 0.354 0.000 2.012 379 L HA -0.275 4.064 4.340 -0.000 0.000 0.210 379 L C 2.836 179.871 176.870 0.275 0.000 1.073 379 L CA 1.300 56.335 54.840 0.325 0.000 0.748 379 L CB -1.194 41.056 42.059 0.317 0.000 0.891 379 L HN 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.110 122.786 122.820 0.126 0.000 1.883 380 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 380 A C 2.327 179.981 177.584 0.117 0.000 1.186 380 A CA 2.069 54.250 52.037 0.240 0.000 0.624 380 A CB -0.552 18.518 19.000 0.117 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.726 117.901 119.600 0.045 0.000 2.108 381 M HA -0.191 4.288 4.480 -0.000 0.000 0.261 381 M C 2.125 178.339 176.300 -0.143 0.000 1.066 381 M CA 1.892 57.149 55.300 -0.071 0.000 1.107 381 M CB -0.546 31.993 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 -0.085 0.000 2.428 382 H HA 0.048 4.603 4.556 -0.000 0.000 0.296 382 H C 1.914 177.278 175.328 0.061 0.000 1.062 382 H CA 1.091 57.130 56.048 -0.015 0.000 1.350 382 H CB -0.101 29.668 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.189 121.142 121.223 0.181 0.000 2.217 383 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 383 L C 1.839 178.825 176.870 0.193 0.000 1.107 383 L CA 0.731 55.701 54.840 0.216 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 -0.727 119.826 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 384 I C 2.501 178.526 176.117 -0.153 0.000 1.117 384 I CA 0.872 62.010 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 0.481 120.221 119.800 -0.100 0.000 2.172 385 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 385 Q C 2.411 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.488 57.246 55.803 -0.074 0.000 0.855 385 Q CB -0.344 28.331 28.738 -0.104 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.509 123.385 122.820 0.093 0.000 1.898 386 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 386 A C 2.377 179.966 177.584 0.009 0.000 1.181 386 A CA 1.854 53.996 52.037 0.175 0.000 0.620 386 A CB -0.660 18.559 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.769 114.799 115.700 -0.221 0.000 2.382 387 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 387 S C 2.211 176.664 174.600 -0.244 0.000 1.027 387 S CA 1.471 59.331 58.200 -0.568 0.000 0.991 387 S CB -0.402 62.388 63.200 -0.685 0.000 0.823 387 S HN 0.609 nan 8.310 nan 0.000 0.469 388 R N 0.506 120.928 120.500 -0.131 0.000 2.083 388 R HA -0.070 4.269 4.340 -0.000 0.000 0.237 388 R C 2.374 178.685 176.300 0.018 0.000 1.137 388 R CA 1.489 57.529 56.100 -0.100 0.000 0.951 388 R CB -0.726 29.456 30.300 -0.196 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.098 123.996 122.820 0.129 0.000 1.908 389 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 389 A C 2.173 179.806 177.584 0.081 0.000 1.181 389 A CA 1.515 53.667 52.037 0.192 0.000 0.627 389 A CB -0.507 18.579 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.445 390 I N -0.432 120.147 120.570 0.016 0.000 2.226 390 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 390 I C 2.299 178.405 176.117 -0.019 0.000 1.100 390 I CA 1.175 62.471 61.300 -0.007 0.000 1.374 390 I CB -0.366 37.589 38.000 -0.076 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.307 120.479 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 391 E C 1.017 177.618 176.600 0.000 0.000 0.989 391 E CA 1.019 57.395 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 0.392 nan 8.360 nan 0.000 0.477 392 D N -0.606 119.819 120.400 0.042 0.000 2.325 392 D HA 0.078 4.718 4.640 -0.000 0.000 0.234 392 D C 0.925 177.259 176.300 0.056 0.000 1.122 392 D CA 0.542 54.590 54.000 0.079 0.000 0.850 392 D CB -0.134 40.792 40.800 0.209 0.000 0.921 392 D HN 0.219 nan 8.370 nan 0.000 0.513 393 G N 0.402 109.222 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.264 393 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.264 45.380 45.100 0.026 0.000 0.642 393 G HN 0.425 nan 8.290 nan 0.000 0.536 394 I N 0.906 121.493 120.570 0.028 0.000 2.529 394 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 394 I C 0.410 176.546 176.117 0.032 0.000 1.082 394 I CA -0.567 60.744 61.300 0.018 0.000 1.406 394 I CB 0.607 38.610 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.952 124.665 118.700 0.022 0.000 3.193 395 N HA 0.096 4.835 4.740 -0.000 0.000 0.312 395 N C -0.592 174.919 175.510 0.002 0.000 1.261 395 N CA -0.150 52.910 53.050 0.017 0.000 1.208 395 N CB -0.090 38.401 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.606 122.866 121.223 0.062 0.000 2.283 396 L HA 0.189 4.529 4.340 -0.000 0.000 0.287 396 L C 0.987 177.951 176.870 0.157 0.000 1.073 396 L CA 0.188 55.092 54.840 0.106 0.000 0.822 396 L CB 0.696 42.890 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.759 124.100 120.400 -0.098 0.000 2.367 397 K HA 0.489 4.809 4.320 -0.000 0.000 0.194 397 K C 0.406 176.763 176.600 -0.405 0.000 1.027 397 K CA 0.404 56.604 56.287 -0.144 0.000 1.075 397 K CB 0.800 33.146 32.500 -0.256 0.000 0.845 397 K HN 0.735 nan 8.250 nan 0.000 0.529 398 G N 0.095 108.596 108.800 -0.499 0.000 2.547 398 G HA2 0.382 4.342 3.960 -0.000 0.000 0.291 398 G HA3 0.382 4.342 3.960 -0.000 0.000 0.291 398 G C -2.321 172.356 174.900 -0.372 0.000 1.471 398 G CA -0.642 43.928 45.100 -0.884 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.366 120.374 120.300 -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 2.115 40.698 38.460 0.205 0.000 1.226 399 Y HN 0.487 nan 8.280 nan 0.000 0.445 400 M N 6.266 125.624 119.600 -0.404 0.000 2.035 400 M HA 0.239 4.719 4.480 -0.000 0.000 0.286 400 M C -0.999 175.073 176.300 -0.380 0.000 0.907 400 M CA -0.817 54.352 55.300 -0.218 0.000 0.935 400 M CB 1.490 33.974 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.222 123.266 120.200 -0.259 0.000 2.384 401 E HA -0.003 4.347 4.350 -0.000 0.000 0.266 401 E C -0.859 175.792 176.600 0.084 0.000 1.012 401 E CA -0.289 56.027 56.400 -0.139 0.000 0.901 401 E CB 0.887 30.550 29.700 -0.061 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.748 126.061 121.300 0.022 0.000 2.303 402 W HA 0.213 4.873 4.660 -0.000 0.000 0.318 402 W C -0.533 176.087 176.519 0.170 0.000 1.362 402 W CA 0.334 57.751 57.345 0.120 0.000 1.234 402 W CB 0.358 29.970 29.460 0.252 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.263 119.282 115.700 -1.134 0.000 3.131 403 S HA -0.283 4.187 4.470 -0.000 0.000 0.767 403 S C 0.281 174.681 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.770 58.200 -1.027 0.000 1.466 403 S CB -0.787 61.810 63.200 -1.004 0.000 1.035 403 S HN 0.754 nan 8.310 nan 0.000 0.730 404 L N 6.285 127.391 121.223 -0.196 0.000 2.093 404 L HA 0.321 4.661 4.340 -0.000 0.000 0.208 404 L C 0.904 177.768 176.870 -0.010 0.000 1.085 404 L CA 2.351 57.190 54.840 -0.001 0.000 0.755 404 L CB -0.205 41.892 42.059 0.063 0.000 0.904 404 L HN 0.820 nan 8.230 nan 0.000 0.435 405 M N -2.352 117.198 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.936 4.480 -0.000 0.000 0.290 405 M C -1.265 174.985 176.300 -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 -0.000 0.000 0.237 406 D C -0.667 175.727 176.300 0.157 0.000 1.141 406 D CA 0.754 54.770 54.000 0.027 0.000 0.875 406 D CB 0.398 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 -0.291 118.541 118.700 0.221 0.000 3.316 407 N HA 0.281 5.021 4.740 -0.000 0.000 0.300 407 N C -1.215 174.366 175.510 0.117 0.000 1.567 407 N CA -0.925 52.261 53.050 0.227 0.000 0.821 407 N CB 0.092 38.585 38.487 0.010 0.000 1.748 407 N HN 0.218 nan 8.380 nan 0.000 0.603 408 F N 0.914 120.705 119.950 -0.266 0.000 2.490 408 F HA 0.244 4.771 4.527 -0.000 0.000 0.357 408 F C 0.701 176.060 175.800 -0.735 0.000 1.166 408 F CA -0.383 57.126 58.000 -0.818 0.000 1.116 408 F CB 0.261 38.732 39.000 -0.882 0.000 1.171 408 F HN 0.578 nan 8.300 nan 0.000 0.576 409 E N 7.149 126.807 120.200 -0.904 0.000 2.515 409 E HA 0.141 4.491 4.350 -0.000 0.000 0.315 409 E C -0.132 176.054 176.600 -0.690 0.000 1.523 409 E CA 0.086 56.108 56.400 -0.631 0.000 1.704 409 E CB -0.592 29.006 29.700 -0.169 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.585 121.284 121.300 -1.003 0.000 2.259 410 W HA -0.477 4.182 4.660 -0.000 0.000 0.293 410 W C 1.895 178.134 176.519 -0.467 0.000 1.351 410 W CA 1.108 57.938 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 -0.103 122.955 122.820 0.395 0.000 2.070 411 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 411 A C 1.633 179.310 177.584 0.155 0.000 1.159 411 A CA 1.994 54.285 52.037 0.424 0.000 0.656 411 A CB -0.591 18.747 19.000 0.564 0.000 0.800 411 A HN 0.495 nan 8.150 nan 0.000 0.453 412 E N -0.639 119.583 120.200 0.037 0.000 2.427 412 E HA 0.206 4.556 4.350 -0.000 0.000 0.196 412 E C 1.443 177.945 176.600 -0.162 0.000 1.028 412 E CA 0.657 57.042 56.400 -0.025 0.000 0.864 412 E CB -0.469 29.233 29.700 0.005 0.000 0.813 412 E HN 0.680 nan 8.360 nan 0.000 0.514 413 G N 1.009 109.561 108.800 -0.414 0.000 2.539 413 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.256 413 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.256 413 G C 0.310 174.818 174.900 -0.654 0.000 1.233 413 G CA 0.254 45.037 45.100 -0.529 0.000 0.936 413 G HN 0.272 nan 8.290 nan 0.000 0.571 414 Y N 2.005 122.167 120.300 -0.231 0.000 2.482 414 Y HA 0.327 4.877 4.550 -0.000 0.000 0.270 414 Y C 2.805 178.639 175.900 -0.109 0.000 1.152 414 Y CA 1.172 59.065 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 0.178 109.005 108.800 0.045 0.000 2.450 415 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 415 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 415 G C 0.880 175.809 174.900 0.048 0.000 1.130 415 G CA 0.496 45.635 45.100 0.066 0.000 0.760 415 G HN 0.034 nan 8.290 nan 0.000 0.557 416 M N 1.116 120.727 119.600 0.019 0.000 2.108 416 M HA 0.389 4.869 4.480 -0.000 0.000 0.354 416 M C -0.294 176.050 176.300 0.074 0.000 1.229 416 M CA -0.156 55.141 55.300 -0.005 0.000 1.081 416 M CB 1.440 34.036 32.600 -0.006 0.000 1.606 416 M HN 0.001 nan 8.290 nan 0.000 0.467 417 R N 2.338 122.833 120.500 -0.008 0.000 2.255 417 R HA 0.395 4.735 4.340 -0.000 0.000 0.326 417 R C -0.253 176.010 176.300 -0.061 0.000 0.986 417 R CA -0.174 55.953 56.100 0.044 0.000 0.847 417 R CB 1.029 31.349 30.300 0.032 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.178 120.112 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.779 4.527 -0.000 0.000 0.308 418 F C 1.532 177.295 175.800 -0.062 0.000 1.095 418 F CA -0.279 57.711 58.000 -0.016 0.000 1.244 418 F CB 0.927 39.991 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.046 108.894 108.800 0.079 0.000 2.537 419 G HA2 0.362 4.321 3.960 -0.000 0.000 0.273 419 G HA3 0.362 4.321 3.960 -0.000 0.000 0.273 419 G C 0.729 175.661 174.900 0.054 0.000 1.189 419 G CA -0.430 44.676 45.100 0.010 0.000 0.881 419 G HN 0.170 nan 8.290 nan 0.000 0.535 420 L N -0.211 121.061 121.223 0.082 0.000 2.375 420 L HA 0.142 4.482 4.340 -0.000 0.000 0.215 420 L C 0.266 177.209 176.870 0.123 0.000 1.108 420 L CA 0.302 55.241 54.840 0.165 0.000 0.830 420 L CB 0.071 42.297 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.231 119.703 119.914 0.033 0.000 2.409 421 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 421 V C -0.120 175.932 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.402 33.135 31.823 -0.149 0.000 0.990 421 V HN 0.125 nan 8.190 nan 0.000 0.430 422 H N 4.566 123.545 119.070 -0.152 0.000 2.722 422 H HA 0.429 4.985 4.556 -0.000 0.000 0.328 422 H C -1.224 173.974 175.328 -0.217 0.000 1.067 422 H CA 0.050 56.002 56.048 -0.159 0.000 1.447 422 H CB 1.548 31.223 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 0.031 4.151 4.120 -0.000 0.000 0.294 423 V C 0.249 175.740 176.094 -1.004 0.000 1.022 423 V CA -0.920 60.970 62.300 -0.685 0.000 0.850 423 V CB 1.565 33.023 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.815 123.915 120.400 -0.501 0.000 2.365 424 D HA 0.134 4.774 4.640 -0.000 0.000 0.237 424 D C 0.380 176.459 176.300 -0.369 0.000 1.190 424 D CA -0.184 53.620 54.000 -0.327 0.000 0.867 424 D CB 0.979 41.750 40.800 -0.048 0.000 1.050 424 D HN 0.535 nan 8.370 nan 0.000 0.491 425 Y N 1.952 122.147 120.300 -0.176 0.000 2.483 425 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 425 Y C 1.930 177.722 175.900 -0.179 0.000 1.143 425 Y CA 0.541 58.490 58.100 -0.253 0.000 1.289 425 Y CB 0.049 38.257 38.460 -0.421 0.000 0.983 425 Y HN 0.404 nan 8.280 nan 0.000 0.556 426 D N -1.221 119.179 120.400 0.001 0.000 2.183 426 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 426 D C 2.035 178.324 176.300 -0.019 0.000 0.962 426 D CA 1.895 55.892 54.000 -0.003 0.000 0.849 426 D CB -0.272 40.532 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.043 112.490 114.554 -0.035 0.000 3.023 427 T HA 0.197 4.546 4.350 -0.000 0.000 0.253 427 T C 1.386 176.056 174.700 -0.049 0.000 1.038 427 T CA -0.197 61.882 62.100 -0.035 0.000 0.962 427 T CB 0.216 69.065 68.868 -0.032 0.000 1.018 427 T HN 0.114 nan 8.240 nan 0.000 0.521 428 L N 0.304 121.481 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.193 4.340 -0.000 0.000 0.424 428 L C -0.083 176.731 176.870 -0.093 0.000 1.152 428 L CA -0.214 54.572 54.840 -0.090 0.000 0.974 428 L CB -2.118 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 0.854 120.715 119.914 -0.088 0.000 2.555 429 V HA 0.193 4.312 4.120 -0.000 0.000 0.286 429 V C 1.033 177.076 176.094 -0.086 0.000 1.044 429 V CA 0.038 62.295 62.300 -0.072 0.000 1.026 429 V CB 1.360 33.153 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.002 123.449 120.500 -0.089 0.000 2.338 430 R HA 0.622 4.962 4.340 -0.000 0.000 0.317 430 R C -0.710 175.527 176.300 -0.105 0.000 0.968 430 R CA -0.426 55.610 56.100 -0.107 0.000 0.849 430 R CB 1.506 31.729 30.300 -0.127 0.000 1.128 430 R HN 0.697 nan 8.270 nan 0.000 0.448 431 T N 4.393 118.894 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 431 T C -2.586 172.002 174.700 -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 -0.018 177.087 177.300 -0.324 0.000 1.205 432 P CA -0.221 62.520 63.100 -0.598 0.000 0.765 432 P CB 0.561 31.587 31.700 -1.123 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 -0.000 0.000 0.240 433 K C 0.818 177.444 176.600 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 0.282 120.769 120.400 0.145 0.000 2.178 434 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 434 D C 1.859 178.344 176.300 0.309 0.000 0.980 434 D CA 1.443 55.620 54.000 0.294 0.000 0.842 434 D CB -0.209 40.740 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.233 115.603 115.700 0.226 0.000 2.399 435 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 435 S C 1.997 176.823 174.600 0.375 0.000 1.022 435 S CA 0.359 58.730 58.200 0.287 0.000 0.983 435 S CB -0.802 62.510 63.200 0.186 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.084 122.073 119.950 0.065 0.000 2.075 436 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 436 F C 2.118 177.919 175.800 0.001 0.000 1.113 436 F CA 1.433 59.410 58.000 -0.039 0.000 1.218 436 F CB -0.564 38.238 39.000 -0.331 0.000 0.984 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.399 119.131 120.300 0.384 0.000 2.274 437 Y HA -0.217 4.333 4.550 -0.000 0.000 0.290 437 Y C 2.130 178.094 175.900 0.107 0.000 1.145 437 Y CA 1.319 59.541 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 0.392 nan 8.280 nan 0.000 0.533 438 W N -0.548 120.855 121.300 0.172 0.000 2.378 438 W HA -0.281 4.379 4.660 -0.000 0.000 0.313 438 W C 2.362 178.899 176.519 0.030 0.000 1.197 438 W CA 1.748 59.148 57.345 0.091 0.000 1.304 438 W CB -1.061 28.467 29.460 0.114 0.000 1.148 438 W HN 0.120 nan 8.180 nan 0.000 0.494 439 Y N 2.083 122.361 120.300 -0.037 0.000 2.207 439 Y HA -0.253 4.297 4.550 -0.000 0.000 0.287 439 Y C 2.575 178.158 175.900 -0.528 0.000 1.156 439 Y CA 2.473 60.358 58.100 -0.359 0.000 1.182 439 Y CB -0.993 37.449 38.460 -0.031 0.000 0.979 439 Y HN 0.106 nan 8.280 nan 0.000 0.521 440 K N -0.573 119.556 120.400 -0.451 0.000 2.032 440 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 440 K C 2.327 178.612 176.600 -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 31.531 32.500 -0.349 0.000 0.712 440 K HN 0.411 nan 8.250 nan 0.000 0.441 441 G N 0.409 108.931 108.800 -0.464 0.000 2.408 441 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 441 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 441 G C 1.480 175.961 174.900 -0.698 0.000 1.150 441 G CA 0.839 45.644 45.100 -0.491 0.000 0.776 441 G HN 0.213 nan 8.290 nan 0.000 0.542 442 V N 1.240 120.606 119.914 -0.913 0.000 2.343 442 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 442 V C 2.777 178.167 176.094 -1.174 0.000 1.051 442 V CA 1.482 63.163 62.300 -1.033 0.000 1.036 442 V CB -0.379 30.740 31.823 -1.174 0.000 0.654 442 V HN 0.397 nan 8.190 nan 0.000 0.451 443 I N -0.050 119.733 120.570 -1.311 0.000 2.226 443 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 443 I C 2.721 178.396 176.117 -0.738 0.000 1.100 443 I CA 1.793 62.278 61.300 -1.360 0.000 1.374 443 I CB -0.475 36.888 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 -0.168 4.302 4.470 -0.000 0.000 0.223 444 S C 2.220 176.619 174.600 -0.336 0.000 1.032 444 S CA 1.382 59.363 58.200 -0.366 0.000 1.005 444 S CB -0.107 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 4.424 4.340 -0.000 0.000 0.232 445 R C 1.907 177.970 176.300 -0.395 0.000 1.131 445 R CA 0.941 56.650 56.100 -0.652 0.000 0.955 445 R CB -0.449 29.026 30.300 -1.374 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.761 107.844 108.800 -0.324 0.000 2.175 446 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 446 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 446 G C -0.177 174.965 174.900 0.404 0.000 0.982 446 G CA 0.319 45.508 45.100 0.148 0.000 0.641 446 G HN 0.378 nan 8.290 nan 0.000 0.527 447 W N -2.063 119.321 121.300 0.140 0.000 3.039 447 W HA 0.820 5.480 4.660 -0.000 0.000 0.354 447 W C -1.734 174.868 176.519 0.138 0.000 1.206 447 W CA -1.753 55.724 57.345 0.220 0.000 1.134 447 W CB 1.006 30.537 29.460 0.118 0.000 1.493 447 W HN 0.445 nan 8.180 nan 0.000 0.591 448 L N 2.382 123.945 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 448 L C -1.127 176.058 176.870 0.525 0.000 0.972 448 L CA -0.259 54.824 54.840 0.404 0.000 0.836 448 L CB 1.487 43.791 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.091 125.758 120.400 0.445 0.000 2.500 449 D HA 0.382 5.022 4.640 -0.000 0.000 0.219 449 D C -0.980 175.500 176.300 0.299 0.000 1.137 449 D CA 0.073 54.296 54.000 0.372 0.000 0.946 449 D CB 0.304 41.350 40.800 0.411 0.000 1.022 449 D HN 0.352 nan 8.370 nan 0.000 0.518 450 L N 0.000 121.423 121.223 0.333 0.000 2.949 450 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 450 L CA 0.000 55.023 54.840 0.305 0.000 0.813 450 L CB 0.000 42.261 42.059 0.336 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502