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_P 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 -0.312 0.000 2.337 3 I HA 0.305 4.474 4.170 -0.000 0.000 0.291 3 I C -0.033 175.878 176.117 -0.344 0.000 1.046 3 I CA -0.352 60.806 61.300 -0.235 0.000 1.324 3 I CB 0.503 38.375 38.000 -0.213 0.000 1.409 3 I HN 0.559 nan 8.210 nan 0.000 0.494 4 H N 7.140 126.268 119.070 0.096 0.000 2.685 4 H HA 0.288 4.844 4.556 -0.000 0.000 0.286 4 H C -0.229 175.115 175.328 0.028 0.000 1.102 4 H CA -0.786 55.265 56.048 0.006 0.000 1.254 4 H CB 1.187 30.969 29.762 0.033 0.000 1.397 4 H HN 0.463 nan 8.280 nan 0.000 0.473 5 M N 2.779 122.368 119.600 -0.019 0.000 2.255 5 M HA 0.316 4.796 4.480 -0.000 0.000 0.336 5 M C -1.313 174.849 176.300 -0.229 0.000 1.135 5 M CA -0.082 55.231 55.300 0.022 0.000 1.145 5 M CB 0.312 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 3.046 123.044 119.950 0.079 0.000 2.565 6 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 6 F C -2.037 173.772 175.800 0.014 0.000 1.091 6 F CA -1.857 56.084 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 32.698 31.700 0.229 0.000 0.836 8 S N 1.674 117.503 115.700 0.214 0.000 2.383 8 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 8 S C 1.159 175.888 174.600 0.215 0.000 1.030 8 S CA 1.710 60.035 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 -0.371 120.145 120.400 0.194 0.000 2.370 9 D HA 0.000 4.640 4.640 -0.000 0.000 0.230 9 D C 0.062 176.466 176.300 0.174 0.000 1.143 9 D CA -0.446 53.652 54.000 0.162 0.000 0.834 9 D CB -0.626 40.246 40.800 0.120 0.000 0.944 9 D HN 0.354 nan 8.370 nan 0.000 0.504 10 F N 2.218 122.191 119.950 0.037 0.000 2.538 10 F HA 0.146 4.673 4.527 -0.000 0.000 0.371 10 F C 0.705 176.394 175.800 -0.185 0.000 1.087 10 F CA -0.378 57.556 58.000 -0.109 0.000 1.250 10 F CB 0.730 39.589 39.000 -0.236 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.004 127.019 120.400 -0.640 0.000 2.219 11 K HA 0.065 4.385 4.320 -0.000 0.000 0.280 11 K C -1.217 175.124 176.600 -0.431 0.000 1.104 11 K CA -0.150 55.913 56.287 -0.372 0.000 0.925 11 K CB 0.300 32.670 32.500 -0.215 0.000 1.261 11 K HN 0.578 nan 8.250 nan 0.000 0.445 12 W N 1.572 122.846 121.300 -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 -0.112 57.260 57.345 0.044 0.000 1.201 12 W CB 1.383 30.821 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.561 109.601 108.800 0.400 0.000 2.682 13 G HA2 0.620 4.579 3.960 -0.000 0.000 0.303 13 G HA3 0.620 4.579 3.960 -0.000 0.000 0.303 13 G C -2.073 173.040 174.900 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 -1.154 118.927 119.914 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 1.895 33.888 31.823 0.283 0.000 1.059 14 V HN 1.984 nan 8.190 nan 0.000 0.435 15 A N 2.634 125.529 122.820 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 2.194 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 0.112 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 2.267 nan 8.240 nan 0.000 0.513 17 A N -0.362 122.478 122.820 0.035 0.000 2.455 17 A HA 0.882 5.202 4.320 -0.000 0.000 0.300 17 A C 1.132 178.697 177.584 -0.032 0.000 1.040 17 A CA -0.338 51.611 52.037 -0.148 0.000 0.697 17 A CB 1.095 19.734 19.000 -0.603 0.000 1.265 17 A HN 1.630 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 -0.229 4.091 4.320 -0.000 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.535 54.691 52.037 0.199 0.000 0.655 18 A CB -1.333 17.847 19.000 0.300 0.000 0.839 18 A HN 1.639 nan 8.150 nan 0.000 0.454 19 Y N 0.795 121.094 120.300 -0.001 0.000 2.403 19 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 19 Y C 2.502 178.249 175.900 -0.255 0.000 1.143 19 Y CA 2.005 60.052 58.100 -0.087 0.000 1.257 19 Y CB -0.200 38.255 38.460 -0.008 0.000 0.984 19 Y HN 0.506 nan 8.280 nan 0.000 0.550 20 Q N -0.630 118.983 119.800 -0.312 0.000 2.245 20 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 20 Q C 1.903 177.792 176.000 -0.184 0.000 0.955 20 Q CA 1.687 57.272 55.803 -0.363 0.000 0.870 20 Q CB 0.183 28.690 28.738 -0.384 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -4.283 116.217 120.570 -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 0.077 38.084 38.000 0.012 0.000 1.257 21 I HN -0.138 nan 8.210 nan 0.000 0.444 22 E N 2.488 122.674 120.200 -0.024 0.000 2.035 22 E HA 0.029 4.379 4.350 -0.000 0.000 0.204 22 E C 1.438 177.963 176.600 -0.126 0.000 1.025 22 E CA 1.692 58.073 56.400 -0.032 0.000 0.835 22 E CB -0.460 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 -0.139 108.552 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.224 23 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.224 23 G C 0.238 175.020 174.900 -0.197 0.000 1.341 23 G CA 0.039 45.036 45.100 -0.172 0.000 0.880 23 G HN 1.106 nan 8.290 nan 0.000 0.566 24 A N -2.298 120.442 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.317 4.320 -0.000 0.000 0.300 24 A C 1.198 178.652 177.584 -0.217 0.000 1.499 24 A CA 2.312 54.225 52.037 -0.206 0.000 0.759 24 A CB -2.047 16.636 19.000 -0.528 0.000 1.048 24 A HN 2.596 nan 8.150 nan 0.000 0.450 25 Y N -1.147 119.053 120.300 -0.166 0.000 2.333 25 Y HA 0.056 4.606 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 1.375 59.433 58.100 -0.071 0.000 1.228 25 Y CB -0.242 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 1.116 119.264 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.901 4.740 -0.000 0.000 0.291 26 N C -1.402 173.896 175.510 -0.353 0.000 1.323 26 N CA -0.157 52.438 53.050 -0.757 0.000 0.934 26 N CB 0.037 37.892 38.487 -1.053 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.513 119.524 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 -0.000 0.000 0.267 27 E C -0.780 175.748 176.600 -0.121 0.000 0.906 27 E CA -0.769 55.539 56.400 -0.153 0.000 0.781 27 E CB 1.204 30.850 29.700 -0.091 0.000 1.261 27 E HN 0.068 nan 8.360 nan 0.000 0.436 28 D N 0.949 121.340 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 28 D C 0.669 176.982 176.300 0.021 0.000 1.155 28 D CA 1.602 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 3.555 3.960 -0.000 0.000 0.251 29 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.251 29 G C 0.344 175.243 174.900 -0.002 0.000 1.008 29 G CA 0.525 45.624 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.544 121.019 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.815 4.340 -0.000 0.000 0.291 30 R C 1.056 177.347 176.300 -0.015 0.000 1.069 30 R CA 0.374 56.461 56.100 -0.022 0.000 1.022 30 R CB 0.126 30.379 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.688 112.500 108.800 0.021 0.000 2.476 31 G HA2 0.260 4.219 3.960 -0.000 0.000 0.286 31 G HA3 0.260 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 -0.824 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 0.049 0.000 2.243 32 M HA 0.244 4.724 4.480 -0.000 0.000 0.341 32 M C 0.877 177.207 176.300 0.050 0.000 1.130 32 M CA -0.276 55.082 55.300 0.097 0.000 1.162 32 M CB 0.981 33.650 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.094 117.831 115.700 0.063 0.000 2.739 33 S HA 0.574 5.044 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 4.199 4.170 -0.000 0.000 0.254 34 I C 1.658 177.675 176.117 -0.167 0.000 1.156 34 I CA 0.994 62.244 61.300 -0.084 0.000 1.433 34 I CB -0.403 37.527 38.000 -0.116 0.000 1.082 34 I HN 0.626 nan 8.210 nan 0.000 0.432 35 W N 2.159 123.369 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.631 4.660 -0.000 0.000 0.273 35 W C 1.959 178.273 176.519 -0.342 0.000 1.247 35 W CA 1.114 58.312 57.345 -0.246 0.000 1.288 35 W CB -0.129 29.047 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.998 119.299 120.400 -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 40.410 40.800 0.048 0.000 0.973 36 D HN -0.071 nan 8.370 nan 0.000 0.460 37 T N 0.088 114.625 114.554 -0.029 0.000 2.674 37 T HA -0.168 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 0.725 62.856 62.100 0.052 0.000 1.150 37 T CB -0.536 68.358 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.174 122.030 119.950 -0.156 0.000 2.069 38 F HA -0.085 4.442 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 1.232 59.125 58.000 -0.179 0.000 1.214 38 F CB -0.748 37.960 39.000 -0.487 0.000 0.978 38 F HN 0.145 nan 8.300 nan 0.000 0.474 39 A N -1.018 121.917 122.820 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 -0.936 118.162 119.070 0.046 0.000 2.529 40 H HA 0.033 4.589 4.556 -0.000 0.000 0.277 40 H C 0.048 175.360 175.328 -0.028 0.000 0.999 40 H CA 0.349 56.401 56.048 0.006 0.000 1.256 40 H CB 0.100 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 3.363 117.932 114.554 0.025 0.000 2.779 41 T HA 0.101 4.450 4.350 -0.000 0.000 0.296 41 T C -2.340 172.306 174.700 -0.090 0.000 0.938 41 T CA -1.390 60.673 62.100 -0.062 0.000 1.119 41 T CB 1.132 69.901 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 2.860 111.628 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 43 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.011 45.077 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.329 119.942 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.662 4.320 -0.000 0.000 0.202 44 K C 1.102 177.612 176.600 -0.149 0.000 1.052 44 K CA 0.947 56.976 56.287 -0.429 0.000 0.961 44 K CB 0.205 32.017 32.500 -1.146 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.761 121.669 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.331 4.120 -0.000 0.000 0.309 45 V C 0.008 176.165 176.094 0.104 0.000 1.052 45 V CA -1.329 61.066 62.300 0.157 0.000 0.908 45 V CB 2.181 34.191 31.823 0.311 0.000 1.001 45 V HN 0.058 nan 8.190 nan 0.000 0.431 46 K N 3.758 124.215 120.400 0.095 0.000 2.472 46 K HA -0.010 4.310 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 0.595 56.922 56.287 0.067 0.000 1.045 46 K CB -0.035 32.495 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.456 121.194 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 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 54.519 53.050 0.068 0.000 0.950 47 N CB -1.370 37.163 38.487 0.077 0.000 1.102 47 N HN 0.998 nan 8.380 nan 0.000 0.593 48 G N 0.007 108.860 108.800 0.088 0.000 2.149 48 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 48 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 48 G C -0.380 174.604 174.900 0.140 0.000 1.018 48 G CA 0.394 45.552 45.100 0.096 0.000 0.728 48 G HN 0.475 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.166 120.400 0.186 0.000 2.357 49 D HA 0.513 5.153 4.640 -0.000 0.000 0.242 49 D C 0.764 177.238 176.300 0.290 0.000 1.153 49 D CA 0.718 54.875 54.000 0.263 0.000 0.918 49 D CB 0.850 41.812 40.800 0.270 0.000 1.181 49 D HN 0.725 nan 8.370 nan 0.000 0.435 50 N N -2.683 116.073 118.700 0.092 0.000 2.708 50 N HA 0.394 5.134 4.740 -0.000 0.000 0.257 50 N C 0.029 175.083 175.510 -0.760 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.340 0.000 0.843 50 N CB 0.812 39.220 38.487 -0.131 0.000 1.503 50 N HN 0.202 nan 8.380 nan 0.000 0.504 51 G N -0.405 107.675 108.800 -1.199 0.000 3.379 51 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.253 51 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.253 51 G C 0.168 174.635 174.900 -0.723 0.000 1.262 51 G CA -0.308 44.000 45.100 -1.320 0.000 0.959 51 G HN 0.536 nan 8.290 nan 0.000 0.524 52 N N 0.228 118.637 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 52 N C 2.102 177.554 175.510 -0.097 0.000 1.031 52 N CA 1.378 54.198 53.050 -0.383 0.000 0.852 52 N CB -0.000 38.281 38.487 -0.343 0.000 1.018 52 N HN 0.277 nan 8.380 nan 0.000 0.423 53 V N -0.851 118.995 119.914 -0.113 0.000 3.013 53 V HA 0.383 4.503 4.120 -0.000 0.000 0.238 53 V C 1.317 177.356 176.094 -0.092 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 0.182 122.948 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.924 4.320 -0.000 0.000 0.326 54 A C 1.481 179.079 177.584 0.025 0.000 1.825 54 A CA 2.135 54.173 52.037 0.001 0.000 0.710 54 A CB -2.033 16.909 19.000 -0.096 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.412 118.905 119.300 0.029 0.000 3.038 55 C HA 0.499 4.958 4.460 -0.000 0.000 0.279 55 C C 0.982 175.969 174.990 -0.006 0.000 1.276 55 C CA 0.965 59.997 59.018 0.023 0.000 1.697 55 C CB -0.578 27.177 27.740 0.026 0.000 2.032 55 C HN 1.068 nan 8.230 nan 0.000 0.636 56 D N 0.579 120.965 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.472 4.640 -0.000 0.000 0.225 56 D C 1.158 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.960 54.942 54.000 -0.029 0.000 0.805 56 D CB -1.222 39.599 40.800 0.035 0.000 1.098 56 D HN 0.384 nan 8.370 nan 0.000 0.426 57 S N -1.233 114.463 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 57 S C 1.339 175.970 174.600 0.053 0.000 0.998 57 S CA 0.801 59.028 58.200 0.045 0.000 0.957 57 S CB -0.257 62.999 63.200 0.093 0.000 0.764 57 S HN 0.601 nan 8.310 nan 0.000 0.514 58 Y N 1.665 121.791 120.300 -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 -0.325 0.000 1.137 58 Y CA 1.538 59.260 58.100 -0.629 0.000 1.202 58 Y CB -0.198 37.764 38.460 -0.831 0.000 0.990 58 Y HN 0.468 nan 8.280 nan 0.000 0.537 59 H N -1.378 117.672 119.070 -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 0.401 30.167 29.762 0.007 0.000 1.524 59 H HN 0.052 nan 8.280 nan 0.000 0.537 60 R N 0.586 121.134 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 -0.000 0.000 0.362 60 R C 0.389 176.703 176.300 0.024 0.000 1.147 60 R CA -0.057 56.069 56.100 0.043 0.000 1.125 60 R CB 0.813 31.130 30.300 0.029 0.000 1.361 60 R HN 0.057 nan 8.270 nan 0.000 0.598 61 V N 0.699 120.630 119.914 0.029 0.000 2.287 61 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 61 V C 1.682 177.742 176.094 -0.056 0.000 1.053 61 V CA 1.979 64.268 62.300 -0.019 0.000 1.027 61 V CB -0.098 31.693 31.823 -0.054 0.000 0.646 61 V HN 0.389 nan 8.190 nan 0.000 0.447 62 E N 0.084 120.259 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.572 57.944 56.400 -0.047 0.000 0.801 62 E CB -0.298 29.381 29.700 -0.034 0.000 0.743 62 E HN 0.719 nan 8.360 nan 0.000 0.453 63 E N 0.338 120.512 120.200 -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 -0.137 120.218 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 64 D C 2.012 178.205 176.300 -0.178 0.000 0.994 64 D CA 1.328 55.256 54.000 -0.120 0.000 0.828 64 D CB -0.311 40.421 40.800 -0.114 0.000 0.963 64 D HN 0.082 nan 8.370 nan 0.000 0.450 65 V N 0.571 120.384 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.878 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 1.452 63.650 62.300 -0.170 0.000 1.064 65 V CB -0.502 31.242 31.823 -0.133 0.000 0.670 65 V HN 0.126 nan 8.190 nan 0.000 0.461 66 Q N 0.213 119.968 119.800 -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 -0.461 28.255 28.738 -0.037 0.000 0.898 66 Q HN 0.619 nan 8.270 nan 0.000 0.426 67 L N -0.462 120.748 121.223 -0.022 0.000 2.046 67 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 67 L C 2.297 179.246 176.870 0.131 0.000 1.077 67 L CA 0.940 55.816 54.840 0.059 0.000 0.747 67 L CB -0.468 41.591 42.059 -0.001 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.108 121.315 121.223 -0.026 0.000 2.046 68 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 68 L C 2.693 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.586 56.380 54.840 -0.075 0.000 0.747 68 L CB -0.524 41.394 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.162 119.221 120.400 -0.028 0.000 2.228 69 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 69 K C 1.227 177.831 176.600 0.006 0.000 1.051 69 K CA 1.092 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 1.327 121.769 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 70 D C 1.759 178.100 176.300 0.068 0.000 0.972 70 D CA 0.684 54.770 54.000 0.143 0.000 0.835 70 D CB -0.019 40.951 40.800 0.284 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.141 121.339 121.223 -0.042 0.000 2.291 71 L HA 0.106 4.446 4.340 -0.000 0.000 0.214 71 L C 1.438 178.115 176.870 -0.322 0.000 1.120 71 L CA 1.535 56.113 54.840 -0.437 0.000 0.799 71 L CB -0.389 41.405 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.061 107.634 108.800 -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 0.628 120.477 119.914 -0.108 0.000 2.673 73 V HA 0.231 4.351 4.120 -0.000 0.000 0.303 73 V C 1.514 177.629 176.094 0.036 0.000 1.046 73 V CA 0.717 63.005 62.300 -0.019 0.000 1.126 73 V CB 1.296 33.143 31.823 0.039 0.000 0.934 73 V HN 0.305 nan 8.190 nan 0.000 0.487 74 K N 3.559 124.013 120.400 0.090 0.000 2.334 74 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 74 K C -0.202 176.453 176.600 0.092 0.000 1.045 74 K CA 0.556 56.894 56.287 0.086 0.000 1.004 74 K CB 0.640 33.204 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.063 121.051 119.914 0.122 0.000 2.841 75 V HA 0.283 4.403 4.120 -0.000 0.000 0.310 75 V C -1.634 174.603 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.162 34.040 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.317 124.690 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.182 4.550 -0.000 0.000 0.329 76 Y C -0.227 175.822 175.900 0.249 0.000 0.973 76 Y CA -1.151 57.042 58.100 0.155 0.000 1.162 76 Y CB 1.362 39.905 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.090 127.470 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.892 4.340 -0.000 0.000 0.326 77 R C -1.605 174.444 176.300 -0.418 0.000 0.986 77 R CA -0.348 55.592 56.100 -0.267 0.000 0.847 77 R CB 0.418 30.555 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 -0.983 174.754 175.800 -0.106 0.000 1.106 78 F CA -1.165 56.636 58.000 -0.331 0.000 0.970 78 F CB 1.279 40.051 39.000 -0.380 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.273 117.008 115.700 0.058 0.000 2.600 79 S HA 0.780 5.250 4.470 -0.000 0.000 0.300 79 S C -1.182 173.486 174.600 0.114 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.657 64.913 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.407 122.977 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.490 4.170 -0.000 0.000 0.293 80 I C 0.633 176.862 176.117 0.187 0.000 0.992 80 I CA -0.276 60.935 61.300 -0.148 0.000 1.268 80 I CB 1.325 39.211 38.000 -0.191 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.577 122.474 115.700 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 -0.437 58.005 58.200 0.402 0.000 1.080 81 S CB -0.055 63.413 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.037 128.381 121.300 0.074 0.000 2.302 82 W HA -0.054 4.606 4.660 -0.000 0.000 0.320 82 W C -1.704 174.774 176.519 -0.068 0.000 1.241 82 W CA 1.193 58.395 57.345 -0.239 0.000 1.264 82 W CB -1.920 27.288 29.460 -0.421 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.128 nan 4.420 nan 0.000 0.225 83 P C 1.619 179.017 177.300 0.162 0.000 1.148 83 P CA 1.915 65.075 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 0.083 120.734 120.500 0.252 0.000 2.200 84 R HA -0.017 4.323 4.340 -0.000 0.000 0.208 84 R C 1.618 178.103 176.300 0.309 0.000 1.033 84 R CA 1.064 57.320 56.100 0.260 0.000 1.000 84 R CB -0.080 30.422 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.700 117.430 119.914 0.360 0.000 3.263 85 V HA 0.292 4.412 4.120 -0.000 0.000 0.248 85 V C 0.695 176.957 176.094 0.280 0.000 1.145 85 V CA 0.326 62.835 62.300 0.348 0.000 1.107 85 V CB 0.370 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 53.648 54.840 0.224 0.000 0.911 86 L CB 2.164 44.424 42.059 0.335 0.000 1.162 86 L HN 0.006 nan 8.230 nan 0.000 0.477 87 P HA -0.203 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 1.274 64.387 63.100 0.022 0.000 0.834 87 P CB 0.248 31.966 31.700 0.030 0.000 0.783 88 Q N -2.375 117.401 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.602 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 0.740 56.495 55.803 -0.081 0.000 0.951 88 Q CB -0.043 28.672 28.738 -0.039 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.888 109.571 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 89 G C 0.453 175.412 174.900 0.100 0.000 1.012 89 G CA 0.809 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 -1.838 112.756 114.554 0.066 0.000 2.853 90 T HA 0.692 5.042 4.350 -0.000 0.000 0.311 90 T C 0.897 175.641 174.700 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 2.382 111.227 108.800 0.076 0.000 2.650 91 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.264 91 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.264 91 G C 0.004 174.944 174.900 0.065 0.000 1.263 91 G CA 0.327 45.461 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.610 120.843 120.200 0.055 0.000 2.585 92 E HA 0.315 4.665 4.350 -0.000 0.000 0.252 92 E C 0.163 176.814 176.600 0.084 0.000 0.981 92 E CA -0.094 56.342 56.400 0.060 0.000 0.943 92 E CB 0.292 30.020 29.700 0.047 0.000 0.923 92 E HN 0.450 nan 8.360 nan 0.000 0.486 93 V N 5.392 125.360 119.914 0.090 0.000 2.406 93 V HA 0.039 4.159 4.120 -0.000 0.000 0.272 93 V C 0.316 176.481 176.094 0.118 0.000 1.043 93 V CA -0.634 61.736 62.300 0.117 0.000 0.915 93 V CB 1.112 33.004 31.823 0.114 0.000 0.988 93 V HN 0.608 nan 8.190 nan 0.000 0.466 94 N N 4.174 122.959 118.700 0.142 0.000 2.482 94 N HA 0.140 4.880 4.740 -0.000 0.000 0.242 94 N C 1.152 176.761 175.510 0.166 0.000 1.100 94 N CA -0.036 53.097 53.050 0.138 0.000 0.946 94 N CB 0.227 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 2.947 123.530 120.500 0.140 0.000 2.152 95 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 95 R C 1.440 177.839 176.300 0.164 0.000 1.117 95 R CA 1.459 57.647 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 0.063 122.975 122.820 0.152 0.000 1.933 96 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.693 53.829 52.037 0.166 0.000 0.628 96 A CB -0.986 18.102 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.252 108.700 108.800 0.254 0.000 2.404 97 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 97 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.921 46.216 45.100 0.324 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.570 122.037 121.223 0.406 0.000 2.127 98 L HA -0.079 4.260 4.340 -0.000 0.000 0.211 98 L C 2.461 179.607 176.870 0.460 0.000 1.089 98 L CA 0.988 56.119 54.840 0.485 0.000 0.757 98 L CB -0.314 41.994 42.059 0.416 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.434 99 D N -0.860 119.721 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 99 D C 1.855 178.254 176.300 0.165 0.000 0.987 99 D CA 1.275 55.402 54.000 0.211 0.000 0.829 99 D CB -0.198 40.681 40.800 0.131 0.000 0.961 99 D HN 0.327 nan 8.370 nan 0.000 0.460 100 Y N 0.735 121.015 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 100 Y C 2.023 177.800 175.900 -0.204 0.000 1.143 100 Y CA 1.539 59.495 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 -0.045 nan 8.280 nan 0.000 0.499 101 Y N -0.421 119.850 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.323 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 1.716 59.709 58.100 -0.179 0.000 1.203 101 Y CB -0.917 37.582 38.460 0.066 0.000 0.984 101 Y HN 0.316 nan 8.280 nan 0.000 0.533 102 H N -0.527 118.593 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 102 H C 2.393 177.700 175.328 -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 0.519 121.032 120.500 0.022 0.000 2.081 103 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 103 R C 2.349 178.559 176.300 -0.149 0.000 1.131 103 R CA 1.011 57.074 56.100 -0.061 0.000 0.960 103 R CB -0.195 30.055 30.300 -0.083 0.000 0.856 103 R HN 0.131 nan 8.270 nan 0.000 0.436 104 L N 0.379 121.423 121.223 -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 56.253 54.840 -0.355 0.000 0.745 104 L CB -0.567 41.128 42.059 -0.607 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.209 120.017 119.914 -0.178 0.000 2.392 105 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 105 V C 2.316 178.395 176.094 -0.026 0.000 1.059 105 V CA 1.980 64.238 62.300 -0.069 0.000 1.051 105 V CB -0.913 30.908 31.823 -0.003 0.000 0.658 105 V HN 0.486 nan 8.190 nan 0.000 0.455 106 D N -0.448 119.944 120.400 -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 0.987 54.991 54.000 0.006 0.000 0.829 106 D CB -0.151 40.662 40.800 0.022 0.000 0.961 106 D HN 0.405 nan 8.370 nan 0.000 0.460 107 E N 0.522 120.692 120.200 -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 0.232 56.598 56.400 -0.057 0.000 0.800 107 E CB -0.260 29.389 29.700 -0.086 0.000 0.746 107 E HN 0.349 nan 8.360 nan 0.000 0.452 108 L N 0.189 121.378 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 108 L C 2.543 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.855 55.678 54.840 -0.029 0.000 0.751 108 L CB -0.583 41.480 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 2.032 56.880 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 -1.129 121.689 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 110 A C 1.779 179.358 177.584 -0.007 0.000 1.159 110 A CA 1.490 53.524 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.547 19.000 -0.010 0.000 0.800 110 A HN 0.556 nan 8.150 nan 0.000 0.453 111 N N -0.912 117.782 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.936 4.740 -0.000 0.000 0.222 111 N C 0.806 176.314 175.510 -0.005 0.000 1.133 111 N CA 0.700 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.655 39.127 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.590 110.393 108.800 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 -0.039 174.872 174.900 0.020 0.000 1.025 112 G CA -0.033 45.074 45.100 0.012 0.000 0.769 112 G HN 0.352 nan 8.290 nan 0.000 0.507 113 I N 0.516 121.099 120.570 0.023 0.000 2.339 113 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 113 I C 0.596 176.752 176.117 0.065 0.000 0.994 113 I CA -0.682 60.646 61.300 0.046 0.000 1.191 113 I CB 1.595 39.619 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.643 128.883 120.200 0.068 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 54.730 56.400 0.045 0.000 0.876 114 E CB 0.844 30.548 29.700 0.006 0.000 1.035 114 E HN 0.248 nan 8.360 nan 0.000 0.419 115 P HA 0.081 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.998 177.300 -0.081 0.000 1.235 115 P CA -0.015 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 3.868 123.679 119.950 -0.231 0.000 2.443 116 F HA 0.311 4.838 4.527 -0.000 0.000 0.369 116 F C -0.343 175.044 175.800 -0.688 0.000 1.090 116 F CA -0.986 56.763 58.000 -0.417 0.000 1.129 116 F CB 0.319 39.117 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.674 122.519 119.300 -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 58.566 59.018 -1.003 0.000 1.957 117 C CB -0.405 26.553 27.740 -1.302 0.000 2.541 117 C HN 0.828 nan 8.230 nan 0.000 0.569 118 T N 7.990 122.338 114.554 -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 -0.357 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.063 69.944 68.868 0.021 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.926 123.213 121.223 0.106 0.000 1.994 119 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 119 L C 0.456 177.540 176.870 0.356 0.000 1.071 119 L CA 1.383 56.287 54.840 0.107 0.000 0.745 119 L CB -0.110 41.916 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.980 119.425 120.300 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 0.867 39.449 38.460 0.205 0.000 1.148 120 Y HN 0.011 nan 8.280 nan 0.000 0.463 121 H N 6.536 125.429 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 -0.000 0.000 0.234 121 H C -0.810 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.341 55.442 56.048 -0.442 0.000 1.198 121 H CB -0.042 29.538 29.762 -0.303 0.000 1.714 121 H HN 0.860 nan 8.280 nan 0.000 0.536 122 W N -0.226 120.693 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 -0.000 0.000 0.241 122 W C -0.053 176.469 176.519 0.005 0.000 0.979 122 W CA 0.999 58.180 57.345 -0.273 0.000 0.421 122 W CB -2.262 27.115 29.460 -0.140 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.163 121.632 120.400 0.114 0.000 2.934 123 D HA 0.379 5.019 4.640 -0.000 0.000 0.237 123 D C 0.358 176.851 176.300 0.322 0.000 1.158 123 D CA -0.239 53.928 54.000 0.279 0.000 0.971 123 D CB -0.552 40.408 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.639 122.135 121.223 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 -0.044 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 -0.335 0.000 0.763 125 P CB 0.712 32.049 31.700 -0.604 0.000 0.810 126 Q N 4.938 124.659 119.800 -0.132 0.000 2.197 126 Q HA -0.229 4.111 4.340 -0.000 0.000 0.207 126 Q C 1.911 177.838 176.000 -0.122 0.000 0.984 126 Q CA 2.405 58.149 55.803 -0.097 0.000 0.869 126 Q CB -1.094 27.620 28.738 -0.040 0.000 0.906 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 A N -0.032 122.703 122.820 -0.141 0.000 1.908 127 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 127 A C 2.067 179.551 177.584 -0.167 0.000 1.181 127 A CA 1.611 53.568 52.037 -0.134 0.000 0.627 127 A CB -0.731 18.191 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.377 119.694 121.223 -0.253 0.000 2.156 128 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 128 L C 2.766 179.494 176.870 -0.238 0.000 1.095 128 L CA 1.388 56.055 54.840 -0.289 0.000 0.770 128 L CB -0.427 41.347 42.059 -0.474 0.000 0.914 128 L HN 0.447 nan 8.230 nan 0.000 0.439 129 Q N 0.516 120.192 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 129 Q C 1.638 177.577 176.000 -0.101 0.000 0.970 129 Q CA 1.607 57.324 55.803 -0.143 0.000 0.855 129 Q CB -0.115 28.559 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.034 120.309 120.400 -0.095 0.000 2.263 130 D HA -0.137 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 0.896 54.855 54.000 -0.067 0.000 0.867 130 D CB 0.035 40.799 40.800 -0.060 0.000 0.929 130 D HN 0.508 nan 8.370 nan 0.000 0.492 131 Q N -0.798 118.950 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.638 4.340 -0.000 0.000 0.201 131 Q C 0.987 176.944 176.000 -0.073 0.000 0.910 131 Q CA 0.310 56.066 55.803 -0.077 0.000 0.946 131 Q CB 0.999 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 3.787 3.960 -0.000 0.000 0.206 132 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.379 44.692 45.100 -0.049 0.000 0.645 132 G HN 0.701 nan 8.290 nan 0.000 0.498 133 G N -0.430 108.294 108.800 -0.126 0.000 2.564 133 G HA2 -0.296 3.663 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 -0.177 0.000 1.242 133 G CA 0.833 45.818 45.100 -0.193 0.000 0.951 133 G HN 1.063 nan 8.290 nan 0.000 0.564 134 W N 1.575 122.872 121.300 -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 0.138 0.000 1.289 134 W CA 0.555 57.919 57.345 0.031 0.000 1.396 134 W CB -0.159 29.278 29.460 -0.038 0.000 1.138 134 W HN 0.728 nan 8.180 nan 0.000 0.677 135 G N -0.897 108.050 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 135 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 135 G C 0.535 175.594 174.900 0.264 0.000 1.138 135 G CA 0.236 45.474 45.100 0.230 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.759 115.003 115.700 0.103 0.000 2.525 136 S HA 0.405 4.875 4.470 -0.000 0.000 0.290 136 S C 1.310 175.774 174.600 -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 3.027 123.325 120.500 -0.338 0.000 2.237 137 R HA 0.059 4.399 4.340 -0.000 0.000 0.219 137 R C 1.576 177.779 176.300 -0.161 0.000 1.080 137 R CA 0.964 56.837 56.100 -0.378 0.000 0.995 137 R CB -0.337 29.808 30.300 -0.258 0.000 0.875 137 R HN 0.695 nan 8.270 nan 0.000 0.462 138 I N 0.284 120.782 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 138 I C 1.759 177.833 176.117 -0.072 0.000 1.115 138 I CA 1.372 62.627 61.300 -0.074 0.000 1.392 138 I CB -0.423 37.533 38.000 -0.073 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.223 115.692 114.554 -0.143 0.000 2.881 139 T HA -0.069 4.281 4.350 -0.000 0.000 0.270 139 T C 1.872 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.087 63.052 62.100 -0.226 0.000 1.131 139 T CB -0.229 68.288 68.868 -0.585 0.000 0.871 139 T HN 0.293 nan 8.240 nan 0.000 0.479 140 I N 1.433 122.040 120.570 0.061 0.000 2.226 140 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 140 I C 2.233 178.487 176.117 0.228 0.000 1.100 140 I CA 1.135 62.571 61.300 0.227 0.000 1.374 140 I CB -0.406 37.672 38.000 0.130 0.000 1.057 140 I HN 0.139 nan 8.210 nan 0.000 0.413 141 D N 1.386 121.862 120.400 0.127 0.000 2.097 141 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.606 55.673 54.000 0.113 0.000 0.826 141 D CB -0.304 40.531 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.554 123.488 122.820 0.190 0.000 1.908 142 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 142 A C 2.122 179.989 177.584 0.471 0.000 1.181 142 A CA 1.193 53.419 52.037 0.314 0.000 0.627 142 A CB -1.053 18.110 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.706 120.851 119.950 0.325 0.000 2.186 143 F HA 0.022 4.549 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 0.979 59.040 58.000 0.102 0.000 1.307 143 F CB -0.299 38.899 39.000 0.329 0.000 1.019 143 F HN 0.247 nan 8.300 nan 0.000 0.489 144 A N -0.191 122.700 122.820 0.119 0.000 1.933 144 A HA -0.232 4.088 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 1.800 53.823 52.037 -0.024 0.000 0.628 144 A CB -0.938 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 -1.577 118.591 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 145 E C 1.878 178.400 176.600 -0.130 0.000 0.985 145 E CA 1.373 57.745 56.400 -0.046 0.000 0.801 145 E CB -0.348 29.387 29.700 0.059 0.000 0.750 145 E HN 0.675 nan 8.360 nan 0.000 0.452 146 Y N 1.043 121.126 120.300 -0.361 0.000 2.145 146 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 146 Y C 2.017 177.450 175.900 -0.778 0.000 1.145 146 Y CA 1.669 59.413 58.100 -0.594 0.000 1.148 146 Y CB -0.906 36.865 38.460 -1.148 0.000 0.981 146 Y HN 0.115 nan 8.280 nan 0.000 0.507 147 A N 0.315 122.396 122.820 -1.231 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 1.972 53.069 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 -0.634 119.129 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 148 E C 1.910 178.329 176.600 -0.302 0.000 0.994 148 E CA 1.438 57.618 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.371 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.516 121.557 121.223 -0.304 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 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.216 118.159 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.324 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 1.408 56.558 55.300 -0.250 0.000 1.110 150 M CB -1.438 30.902 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 -0.444 0.000 2.171 151 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 151 F C 2.333 178.006 175.800 -0.213 0.000 1.090 151 F CA 1.040 58.738 58.000 -0.502 0.000 1.293 151 F CB -1.126 37.562 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.348 120.079 120.400 0.044 0.000 2.116 152 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 152 K C 1.992 178.654 176.600 0.102 0.000 1.052 152 K CA 0.897 57.211 56.287 0.045 0.000 0.952 152 K CB -0.025 32.487 32.500 0.019 0.000 0.729 152 K HN 0.130 nan 8.250 nan 0.000 0.446 153 E N 0.897 121.177 120.200 0.134 0.000 2.008 153 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 153 E C 1.943 178.697 176.600 0.258 0.000 0.986 153 E CA 1.140 57.684 56.400 0.240 0.000 0.807 153 E CB 0.006 29.863 29.700 0.262 0.000 0.766 153 E HN 0.235 nan 8.360 nan 0.000 0.450 154 L N 0.111 121.464 121.223 0.217 0.000 2.607 154 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 154 L C 2.139 179.248 176.870 0.398 0.000 1.123 154 L CA 0.203 55.176 54.840 0.223 0.000 0.890 154 L CB -0.053 42.112 42.059 0.177 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.507 109.552 108.800 0.409 0.000 2.485 155 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.221 155 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.221 155 G C 1.507 176.536 174.900 0.217 0.000 1.115 155 G CA 0.839 46.154 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.042 108.853 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.009 3.960 -0.000 0.000 0.214 156 G HA3 0.049 4.009 3.960 -0.000 0.000 0.214 156 G C 1.699 176.661 174.900 0.104 0.000 1.138 156 G CA 0.689 45.850 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.738 119.739 120.400 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 0.786 33.338 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.353 122.971 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 158 I C 0.403 176.558 176.117 0.063 0.000 0.991 158 I CA -0.383 60.865 61.300 -0.086 0.000 1.227 158 I CB 1.290 39.009 38.000 -0.467 0.000 1.366 158 I HN -0.095 nan 8.210 nan 0.000 0.466 159 K N 5.308 125.666 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.586 4.320 -0.000 0.000 0.205 159 K C -0.346 176.197 176.600 -0.096 0.000 1.033 159 K CA 0.026 56.345 56.287 0.054 0.000 1.089 159 K CB 0.693 33.206 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.053 119.582 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.591 4.340 -0.000 0.000 0.264 160 Q C -1.248 174.295 176.000 -0.763 0.000 1.007 160 Q CA -0.210 55.106 55.803 -0.811 0.000 0.727 160 Q CB 1.307 29.064 28.738 -1.634 0.000 1.256 160 Q HN 0.026 nan 8.270 nan 0.000 0.467 161 W N 3.104 124.267 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.301 4.660 -0.000 0.000 0.335 161 W C -0.130 176.459 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.448 30.849 29.460 -0.098 0.000 1.416 161 W HN 0.371 nan 8.180 nan 0.000 0.505 162 I N 2.773 123.575 120.570 0.388 0.000 2.447 162 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 162 I C 1.210 177.471 176.117 0.240 0.000 1.023 162 I CA -0.472 61.023 61.300 0.325 0.000 1.083 162 I CB 2.298 40.504 38.000 0.343 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.246 117.929 114.554 0.214 0.000 2.643 163 T HA 0.061 4.411 4.350 -0.000 0.000 0.256 163 T C 0.352 174.973 174.700 -0.131 0.000 1.061 163 T CA 1.132 63.319 62.100 0.145 0.000 1.163 163 T CB -0.099 68.996 68.868 0.379 0.000 0.865 163 T HN 0.214 nan 8.240 nan 0.000 0.407 164 F N 1.711 121.743 119.950 0.137 0.000 2.520 164 F HA 0.575 5.102 4.527 -0.000 0.000 0.322 164 F C -0.059 175.758 175.800 0.029 0.000 1.103 164 F CA -1.441 56.610 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 1.686 120.497 118.700 0.185 0.000 2.424 165 N HA 0.274 5.013 4.740 -0.000 0.000 0.271 165 N C -1.236 174.331 175.510 0.095 0.000 0.985 165 N CA -0.241 52.801 53.050 -0.012 0.000 0.921 165 N CB 0.548 38.827 38.487 -0.347 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.600 121.843 120.200 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 -0.181 56.288 56.400 0.114 0.000 0.674 166 E CB -0.685 29.182 29.700 0.277 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.209 177.300 -0.418 0.000 1.150 167 P CA 1.326 64.093 63.100 -0.555 0.000 0.843 167 P CB -0.015 30.898 31.700 -1.311 0.000 0.787 168 W N -0.438 120.647 121.300 -0.357 0.000 2.358 168 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 168 W C 2.123 178.501 176.519 -0.235 0.000 1.208 168 W CA 1.324 58.607 57.345 -0.104 0.000 1.274 168 W CB -0.967 28.394 29.460 -0.165 0.000 1.138 168 W HN -0.064 nan 8.180 nan 0.000 0.515 169 C N 0.999 120.198 119.300 -0.168 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 -1.486 25.911 27.740 -0.571 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.398 119.497 119.600 -0.834 0.000 2.394 170 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 170 M C 1.824 177.815 176.300 -0.514 0.000 1.073 170 M CA 2.028 56.914 55.300 -0.689 0.000 1.111 170 M CB -0.393 31.993 32.600 -0.358 0.000 1.401 170 M HN 0.236 nan 8.290 nan 0.000 0.448 171 A N 0.614 123.096 122.820 -0.563 0.000 1.941 171 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 171 A C 1.618 178.749 177.584 -0.755 0.000 1.368 171 A CA 0.336 52.012 52.037 -0.602 0.000 0.651 171 A CB -0.843 17.831 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.403 119.009 119.950 -0.897 0.000 2.128 172 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 172 F C 2.053 177.322 175.800 -0.885 0.000 1.100 172 F CA 1.264 58.691 58.000 -0.955 0.000 1.260 172 F CB -0.394 37.683 39.000 -1.539 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 -1.089 0.000 2.201 173 L HA -0.129 4.210 4.340 -0.000 0.000 0.212 173 L C 2.086 178.650 176.870 -0.510 0.000 1.105 173 L CA 1.598 55.983 54.840 -0.758 0.000 0.775 173 L CB -0.746 40.827 42.059 -0.810 0.000 0.913 173 L HN -0.019 nan 8.230 nan 0.000 0.440 174 S N -0.694 114.702 115.700 -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 58.703 58.200 -0.387 0.000 0.953 174 S CB -0.107 62.852 63.200 -0.402 0.000 0.824 174 S HN 0.530 nan 8.310 nan 0.000 0.502 175 N N -0.394 118.132 118.700 -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 0.262 53.192 53.050 -0.201 0.000 0.874 175 N CB 0.465 38.814 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.966 121.112 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.877 4.550 -0.000 0.000 0.283 176 Y C 1.650 177.510 175.900 -0.068 0.000 1.140 176 Y CA 0.406 58.425 58.100 -0.136 0.000 1.261 176 Y CB -0.187 38.251 38.460 -0.037 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.400 120.644 121.223 -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 -0.249 0.000 0.994 177 L HN 0.431 nan 8.230 nan 0.000 0.462 178 G N 0.365 109.078 108.800 -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 0.725 175.630 174.900 0.008 0.000 1.012 178 G CA 0.527 45.586 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.924 118.967 119.914 -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 0.204 0.000 1.058 179 V CA 1.484 63.839 62.300 0.092 0.000 1.080 179 V CB -0.193 31.631 31.823 0.001 0.000 0.713 179 V HN 0.645 nan 8.190 nan 0.000 0.465 180 H N -1.149 117.740 119.070 -0.303 0.000 2.710 180 H HA 0.664 5.220 4.556 -0.000 0.000 0.361 180 H C 0.155 174.731 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.653 0.000 1.206 180 H CB 1.710 31.253 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.182 123.798 122.820 -2.006 0.000 2.531 181 A HA 0.043 4.363 4.320 -0.000 0.000 0.236 181 A C -1.694 175.467 177.584 -0.706 0.000 1.062 181 A CA -0.871 50.198 52.037 -1.613 0.000 0.760 181 A CB -0.084 17.800 19.000 -1.861 0.000 0.995 181 A HN 0.565 nan 8.150 nan 0.000 0.501 182 P HA 0.079 nan 4.420 nan 0.000 0.223 182 P C 0.769 177.967 177.300 -0.171 0.000 1.151 182 P CA 1.560 64.497 63.100 -0.271 0.000 0.787 182 P CB 0.198 31.821 31.700 -0.129 0.000 0.788 183 G N -1.295 107.371 108.800 -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 -0.266 174.624 174.900 -0.015 0.000 1.071 183 G CA -0.690 44.394 45.100 -0.027 0.000 0.788 183 G HN 0.186 nan 8.290 nan 0.000 0.491 184 N N 0.145 118.803 118.700 -0.071 0.000 2.482 184 N HA 0.575 5.315 4.740 -0.000 0.000 0.279 184 N C 0.081 175.564 175.510 -0.044 0.000 1.182 184 N CA -0.175 52.846 53.050 -0.047 0.000 0.969 184 N CB 1.049 39.502 38.487 -0.056 0.000 1.201 184 N HN 0.297 nan 8.380 nan 0.000 0.523 185 K N 0.985 121.378 120.400 -0.012 0.000 2.687 185 K HA 0.224 4.544 4.320 -0.000 0.000 0.197 185 K C -1.452 175.193 176.600 0.076 0.000 1.049 185 K CA -0.430 55.865 56.287 0.014 0.000 1.030 185 K CB 0.638 33.132 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.665 123.128 120.400 0.105 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 1.409 42.216 40.800 0.012 0.000 1.415 186 D HN 0.237 nan 8.370 nan 0.000 0.589 187 L N 2.730 123.891 121.223 -0.103 0.000 2.012 187 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 187 L C 2.057 178.600 176.870 -0.545 0.000 1.073 187 L CA 1.524 56.015 54.840 -0.582 0.000 0.748 187 L CB 0.052 41.502 42.059 -1.014 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.166 119.457 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 188 Q C 1.959 177.843 176.000 -0.194 0.000 0.982 188 Q CA 1.920 57.652 55.803 -0.120 0.000 0.850 188 Q CB -0.519 28.300 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 2.314 57.055 54.840 -0.164 0.000 0.747 189 L CB -1.214 40.782 42.059 -0.105 0.000 0.896 189 L HN 0.239 nan 8.230 nan 0.000 0.432 190 A N -0.365 122.193 122.820 -0.436 0.000 1.933 190 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 190 A C 2.269 179.318 177.584 -0.893 0.000 1.175 190 A CA 2.046 53.622 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 3.994 4.170 -0.000 0.000 0.251 191 I C 1.679 177.635 176.117 -0.268 0.000 1.139 191 I CA 1.088 62.105 61.300 -0.472 0.000 1.438 191 I CB -0.417 37.306 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.768 120.991 120.400 -0.294 0.000 2.097 192 D HA -0.128 4.511 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 1.145 54.939 54.000 -0.343 0.000 0.826 192 D CB -0.376 40.281 40.800 -0.238 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.011 120.756 119.914 -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 1.785 63.971 62.300 -0.190 0.000 1.038 193 V CB -0.600 31.089 31.823 -0.224 0.000 0.651 193 V HN 0.139 nan 8.190 nan 0.000 0.450 194 S N -1.079 114.506 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 194 S C 1.956 176.634 174.600 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 -0.022 0.000 2.326 195 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 195 H C 1.899 177.251 175.328 0.039 0.000 1.081 195 H CA 1.951 58.020 56.048 0.036 0.000 1.334 195 H CB -0.464 29.294 29.762 -0.007 0.000 1.385 195 H HN 0.604 nan 8.280 nan 0.000 0.504 196 H N -0.689 118.350 119.070 -0.051 0.000 2.387 196 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 196 H C 2.188 177.428 175.328 -0.146 0.000 1.090 196 H CA 1.039 57.057 56.048 -0.051 0.000 1.332 196 H CB 0.091 29.953 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.561 120.443 121.223 -0.364 0.000 2.141 197 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 197 L C 1.937 178.363 176.870 -0.739 0.000 1.094 197 L CA 1.418 55.609 54.840 -1.081 0.000 0.763 197 L CB -0.749 40.276 42.059 -1.724 0.000 0.908 197 L HN 0.151 nan 8.230 nan 0.000 0.437 198 L N -0.562 120.439 121.223 -0.369 0.000 2.093 198 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 198 L C 2.579 179.421 176.870 -0.047 0.000 1.085 198 L CA 0.776 55.520 54.840 -0.160 0.000 0.755 198 L CB -0.414 41.584 42.059 -0.101 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.094 119.750 119.914 -0.116 0.000 2.358 199 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 199 V C 2.728 178.870 176.094 0.080 0.000 1.047 199 V CA 1.712 63.983 62.300 -0.048 0.000 1.035 199 V CB -0.857 30.909 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.111 122.790 122.820 0.135 0.000 1.940 200 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 200 A C 2.110 179.935 177.584 0.402 0.000 1.176 200 A CA 2.400 54.630 52.037 0.323 0.000 0.631 200 A CB -0.835 18.398 19.000 0.389 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.446 201 H N -0.594 118.625 119.070 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 2.135 58.363 56.048 0.300 0.000 1.308 201 H CB -0.707 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 0.379 109.147 108.800 -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 4.393 4.340 -0.000 0.000 0.235 203 R C 3.010 179.349 176.300 0.065 0.000 1.127 203 R CA 1.053 57.187 56.100 0.056 0.000 0.968 203 R CB -0.329 30.033 30.300 0.103 0.000 0.861 203 R HN 0.363 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 4.228 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 1.206 53.327 52.037 0.141 0.000 0.627 204 A CB -0.387 18.750 19.000 0.228 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.253 119.625 119.914 -0.060 0.000 2.358 205 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 205 V C 2.725 178.807 176.094 -0.020 0.000 1.047 205 V CA 2.441 64.667 62.300 -0.123 0.000 1.035 205 V CB -1.351 30.295 31.823 -0.296 0.000 0.658 205 V HN 0.591 nan 8.190 nan 0.000 0.452 206 T N 0.606 115.144 114.554 -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 1.647 63.737 62.100 -0.015 0.000 1.148 206 T CB -0.344 68.514 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 -0.580 41.563 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.745 120.562 119.950 -0.223 0.000 2.126 208 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 208 F C 2.712 178.285 175.800 -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 0.703 121.155 120.500 -0.081 0.000 2.062 209 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 209 R C 2.107 178.312 176.300 -0.158 0.000 1.128 209 R CA 1.681 57.716 56.100 -0.107 0.000 0.960 209 R CB -1.185 29.096 30.300 -0.031 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.912 121.040 120.200 -0.120 0.000 2.110 210 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 210 E C 1.941 178.459 176.600 -0.137 0.000 0.988 210 E CA 0.789 57.127 56.400 -0.103 0.000 0.804 210 E CB -0.139 29.522 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.029 121.077 121.223 -0.194 0.000 2.551 211 L HA 0.008 4.348 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 0.475 55.187 54.840 -0.214 0.000 0.851 211 L CB -0.553 41.358 42.059 -0.247 0.000 0.959 211 L HN 0.317 nan 8.230 nan 0.000 0.451 212 G N 1.519 110.147 108.800 -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 0.531 45.476 45.100 -0.259 0.000 0.692 212 G HN 0.565 nan 8.290 nan 0.000 0.526 213 I N 0.554 120.805 120.570 -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 -0.163 60.811 61.300 -0.543 0.000 1.410 213 I CB 0.514 38.100 38.000 -0.689 0.000 1.392 213 I HN 0.275 nan 8.210 nan 0.000 0.545 214 S N 4.589 120.149 115.700 -0.234 0.000 2.579 214 S HA 0.731 5.200 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 0.139 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.166 64.347 63.200 -0.031 0.000 0.892 214 S HN 1.550 nan 8.310 nan 0.000 0.529 215 G N 1.338 110.240 108.800 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 -1.879 173.225 174.900 0.340 0.000 1.299 215 G CA -0.923 44.345 45.100 0.281 0.000 1.018 215 G HN 0.793 nan 8.290 nan 0.000 0.478 216 E N -0.998 119.355 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 -0.000 0.000 0.266 216 E C -0.865 175.740 176.600 0.008 0.000 0.901 216 E CA -0.799 55.712 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 0.725 121.187 120.570 -0.179 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 -0.563 0.000 1.200 217 I CA -0.200 60.859 61.300 -0.401 0.000 1.036 217 I CB 1.679 39.089 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.339 114.714 108.800 -0.708 0.000 2.731 218 G HA2 0.575 4.535 3.960 -0.000 0.000 0.309 218 G HA3 0.575 4.535 3.960 -0.000 0.000 0.309 218 G C -2.168 172.562 174.900 -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 -0.460 119.979 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.874 4.170 -0.000 0.000 0.298 219 I C -0.663 175.466 176.117 0.020 0.000 1.089 219 I CA -1.361 59.902 61.300 -0.062 0.000 1.041 219 I CB 2.267 40.129 38.000 -0.231 0.000 1.235 219 I HN 0.739 nan 8.210 nan 0.000 0.423 220 A N 7.740 130.600 122.820 0.066 0.000 2.644 220 A HA 0.698 5.018 4.320 -0.000 0.000 0.343 220 A C -2.777 174.831 177.584 0.040 0.000 1.324 220 A CA -1.498 50.590 52.037 0.084 0.000 0.846 220 A CB -0.043 19.017 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 -0.298 177.048 177.300 0.077 0.000 1.240 221 P CA -0.444 62.681 63.100 0.041 0.000 0.798 221 P CB 0.806 32.556 31.700 0.084 0.000 0.979 222 N N 0.097 118.844 118.700 0.079 0.000 2.920 222 N HA 0.032 4.772 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 0.910 115.532 114.554 0.113 0.000 2.642 223 T HA -0.043 4.307 4.350 -0.000 0.000 0.258 223 T C 0.300 175.088 174.700 0.148 0.000 1.022 223 T CA 0.486 62.670 62.100 0.141 0.000 1.266 223 T CB -0.353 68.645 68.868 0.217 0.000 0.987 223 T HN 0.261 nan 8.240 nan 0.000 0.518 224 S N 3.982 119.690 115.700 0.014 0.000 2.533 224 S HA 0.123 4.593 4.470 -0.000 0.000 0.282 224 S C -0.127 174.578 174.600 0.175 0.000 1.304 224 S CA -0.699 57.504 58.200 0.004 0.000 1.063 224 S CB 0.503 63.579 63.200 -0.206 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.957 123.264 121.300 0.012 0.000 2.512 225 W HA 0.606 5.266 4.660 -0.000 0.000 0.335 225 W C -0.556 175.943 176.519 -0.033 0.000 1.088 225 W CA -0.935 56.423 57.345 0.021 0.000 1.236 225 W CB 1.552 31.112 29.460 0.167 0.000 1.307 225 W HN 0.636 nan 8.180 nan 0.000 0.567 226 A N 4.020 126.372 122.820 -0.779 0.000 2.455 226 A HA 0.615 4.935 4.320 -0.000 0.000 0.300 226 A C -1.809 175.364 177.584 -0.685 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.536 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 3.024 122.711 119.914 -0.378 0.000 2.427 227 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 227 V C -2.369 173.638 176.094 -0.146 0.000 1.034 227 V CA -1.840 60.327 62.300 -0.221 0.000 0.893 227 V CB 1.606 33.358 31.823 -0.117 0.000 0.982 227 V HN 0.763 nan 8.190 nan 0.000 0.452 228 P HA 0.044 nan 4.420 nan 0.000 0.266 228 P C -0.056 177.268 177.300 0.040 0.000 1.215 228 P CA 0.148 63.218 63.100 -0.050 0.000 0.763 228 P CB 0.296 31.961 31.700 -0.059 0.000 0.806 229 Y N 5.892 126.146 120.300 -0.078 0.000 2.114 229 Y HA -0.105 4.445 4.550 -0.000 0.000 0.284 229 Y C 0.793 176.674 175.900 -0.032 0.000 1.143 229 Y CA 1.653 59.723 58.100 -0.051 0.000 1.135 229 Y CB 0.186 38.616 38.460 -0.049 0.000 0.980 229 Y HN 0.234 nan 8.280 nan 0.000 0.499 230 R N 0.025 120.523 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.690 4.340 -0.000 0.000 0.277 230 R C -0.079 176.195 176.300 -0.044 0.000 0.977 230 R CA -0.988 55.056 56.100 -0.093 0.000 0.950 230 R CB 1.221 31.490 30.300 -0.052 0.000 1.165 230 R HN -0.038 nan 8.270 nan 0.000 0.474 231 R N 1.956 122.424 120.500 -0.053 0.000 4.576 231 R HA 0.084 4.424 4.340 -0.000 0.000 0.185 231 R C -1.031 175.248 176.300 -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 29.812 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.735 115.269 114.554 -0.034 0.000 2.887 232 T HA 0.154 4.503 4.350 -0.000 0.000 0.288 232 T C 0.893 175.559 174.700 -0.057 0.000 1.021 232 T CA -0.789 61.290 62.100 -0.035 0.000 1.000 232 T CB 2.432 71.292 68.868 -0.014 0.000 1.034 232 T HN 0.228 nan 8.240 nan 0.000 0.467 233 K N 1.535 121.893 120.400 -0.069 0.000 2.032 233 K HA -0.186 4.133 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 2.029 58.257 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 0.811 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 1.194 177.706 176.600 -0.145 0.000 0.988 234 E CA 1.588 57.841 56.400 -0.246 0.000 0.811 234 E CB -0.153 29.372 29.700 -0.292 0.000 0.746 234 E HN 0.281 nan 8.360 nan 0.000 0.466 235 D N 0.605 120.970 120.400 -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 1.176 55.156 54.000 -0.033 0.000 0.837 235 D CB -0.096 40.710 40.800 0.010 0.000 0.981 235 D HN 0.237 nan 8.370 nan 0.000 0.475 236 M N 0.186 119.710 119.600 -0.127 0.000 2.159 236 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 236 M C 1.855 178.017 176.300 -0.229 0.000 1.063 236 M CA 1.263 56.463 55.300 -0.166 0.000 1.110 236 M CB -0.206 32.314 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.547 120.607 120.200 -0.234 0.000 2.107 237 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 237 E C 2.150 178.560 176.600 -0.317 0.000 0.982 237 E CA 1.033 57.257 56.400 -0.294 0.000 0.809 237 E CB -0.120 29.419 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.626 123.292 122.820 -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 -0.307 0.000 1.169 238 A CA 1.000 52.884 52.037 -0.254 0.000 0.635 238 A CB -0.619 18.321 19.000 -0.099 0.000 0.810 238 A HN 0.336 nan 8.150 nan 0.000 0.446 239 C N -1.271 117.848 119.300 -0.301 0.000 2.467 239 C HA 0.133 4.593 4.460 -0.000 0.000 0.279 239 C C 2.466 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.486 59.281 59.018 -0.371 0.000 1.748 239 C CB -1.259 26.244 27.740 -0.395 0.000 1.977 239 C HN 0.658 nan 8.230 nan 0.000 0.501 240 L N 0.611 121.606 121.223 -0.381 0.000 2.093 240 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 240 L C 2.792 179.566 176.870 -0.161 0.000 1.085 240 L CA 1.405 56.025 54.840 -0.367 0.000 0.755 240 L CB -0.424 41.310 42.059 -0.543 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.248 119.130 120.500 -0.205 0.000 2.148 241 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 241 R C 2.063 178.225 176.300 -0.229 0.000 1.103 241 R CA 0.918 56.912 56.100 -0.177 0.000 0.983 241 R CB -0.221 29.734 30.300 -0.575 0.000 0.874 241 R HN 0.252 nan 8.270 nan 0.000 0.451 242 V N 2.872 122.630 119.914 -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 0.043 0.000 1.043 242 V CA 2.134 64.333 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 0.593 119.270 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 243 N C 1.803 177.443 175.510 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 1.318 110.280 108.800 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 2.199 123.440 121.300 -0.099 0.000 3.047 245 W HA 0.204 4.864 4.660 -0.000 0.000 0.250 245 W C 1.482 177.990 176.519 -0.018 0.000 1.314 245 W CA 1.061 58.284 57.345 -0.203 0.000 1.540 245 W CB -1.032 28.178 29.460 -0.417 0.000 1.127 245 W HN 0.324 nan 8.180 nan 0.000 0.679 246 S N -0.785 114.891 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.827 4.470 -0.000 0.000 0.226 246 S C 1.728 176.518 174.600 0.316 0.000 1.054 246 S CA 0.657 58.789 58.200 -0.115 0.000 0.910 246 S CB -0.044 62.799 63.200 -0.594 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.231 110.229 108.800 0.329 0.000 2.849 247 G HA2 0.175 4.135 3.960 -0.000 0.000 0.202 247 G HA3 0.175 4.135 3.960 -0.000 0.000 0.202 247 G C 0.684 175.838 174.900 0.424 0.000 1.138 247 G CA 0.334 45.665 45.100 0.385 0.000 0.692 247 G HN 0.360 nan 8.290 nan 0.000 0.786 248 D N 0.125 120.791 120.400 0.444 0.000 2.149 248 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 248 D C 1.706 178.236 176.300 0.383 0.000 0.990 248 D CA 0.497 54.789 54.000 0.487 0.000 0.839 248 D CB -0.214 40.913 40.800 0.545 0.000 0.948 248 D HN 0.446 nan 8.370 nan 0.000 0.460 249 W N 0.139 121.493 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 -0.000 0.000 0.281 249 W C 0.716 177.139 176.519 -0.161 0.000 1.219 249 W CA 1.060 58.371 57.345 -0.057 0.000 1.220 249 W CB -0.014 29.291 29.460 -0.257 0.000 1.127 249 W HN 0.141 nan 8.180 nan 0.000 0.556 250 Y N -0.896 119.554 120.300 0.250 0.000 2.500 250 Y HA 0.091 4.641 4.550 -0.000 0.000 0.284 250 Y C 2.408 178.290 175.900 -0.030 0.000 1.118 250 Y CA 0.534 58.660 58.100 0.045 0.000 1.241 250 Y CB -0.971 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 0.030 0.000 0.989 252 D CA 1.247 55.426 54.000 0.298 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 -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.388 178.561 177.300 -0.211 0.000 1.148 253 P CA 0.817 63.721 63.100 -0.328 0.000 0.803 253 P CB 0.120 31.468 31.700 -0.587 0.000 0.782 254 I N -2.955 117.550 120.570 -0.108 0.000 2.277 254 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 254 I C 1.943 177.991 176.117 -0.116 0.000 1.094 254 I CA 1.444 62.709 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 -0.626 119.509 120.300 -0.276 0.000 2.397 255 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 255 Y C 1.674 177.258 175.900 -0.528 0.000 1.115 255 Y CA 1.108 58.939 58.100 -0.448 0.000 1.208 255 Y CB 0.096 38.095 38.460 -0.768 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.052 117.886 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.950 4.527 -0.000 0.000 0.314 256 F C 1.687 177.102 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.924 58.000 -0.203 0.000 1.217 256 F CB 0.070 39.050 39.000 -0.034 0.000 1.056 256 F HN -0.075 nan 8.300 nan 0.000 0.577 257 G N 1.440 109.758 108.800 -0.804 0.000 2.176 257 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.252 257 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.252 257 G C -0.097 174.652 174.900 -0.252 0.000 1.024 257 G CA 0.406 45.114 45.100 -0.653 0.000 0.755 257 G HN 0.541 nan 8.290 nan 0.000 0.507 258 E N -1.377 118.709 120.200 -0.189 0.000 2.375 258 E HA 0.550 4.899 4.350 -0.000 0.000 0.280 258 E C -0.900 175.610 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.940 56.400 -0.136 0.000 0.782 258 E CB 0.920 30.609 29.700 -0.019 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.632 121.827 120.300 -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 56.335 58.100 -0.319 0.000 1.437 259 Y CB 0.370 38.463 38.460 -0.612 0.000 1.328 259 Y HN 0.342 nan 8.280 nan 0.000 0.588 260 P HA -0.071 nan 4.420 nan 0.000 0.262 260 P C 0.315 177.611 177.300 -0.006 0.000 1.199 260 P CA -0.072 63.056 63.100 0.046 0.000 0.763 260 P CB 1.060 32.689 31.700 -0.120 0.000 0.790 261 K N 3.587 124.041 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 261 K C 1.898 178.579 176.600 0.136 0.000 1.051 261 K CA 1.885 58.247 56.287 0.125 0.000 0.931 261 K CB -1.066 31.520 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.261 119.759 119.950 0.117 0.000 2.202 262 F HA -0.164 4.363 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 0.895 58.949 58.000 0.091 0.000 1.313 262 F CB -0.661 38.358 39.000 0.032 0.000 1.024 262 F HN -0.130 nan 8.300 nan 0.000 0.495 263 M N 0.674 119.964 119.600 -0.517 0.000 2.236 263 M HA 0.027 4.507 4.480 -0.000 0.000 0.266 263 M C 2.351 178.686 176.300 0.058 0.000 1.070 263 M CA 1.079 56.196 55.300 -0.306 0.000 1.137 263 M CB -1.226 31.222 32.600 -0.253 0.000 1.378 263 M HN 0.360 nan 8.290 nan 0.000 0.426 264 L N 0.104 121.471 121.223 0.240 0.000 2.012 264 L HA -0.273 4.067 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 -0.736 41.459 42.059 0.227 0.000 0.891 264 L HN 0.265 nan 8.230 nan 0.000 0.431 265 D N -0.960 119.539 120.400 0.164 0.000 2.144 265 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 265 D C 1.780 178.150 176.300 0.118 0.000 0.984 265 D CA 1.015 55.094 54.000 0.132 0.000 0.834 265 D CB -0.289 40.594 40.800 0.139 0.000 0.955 265 D HN 0.469 nan 8.370 nan 0.000 0.465 266 W N 0.727 121.988 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.398 4.660 -0.000 0.000 0.309 266 W C 1.777 178.236 176.519 -0.100 0.000 1.206 266 W CA 1.004 58.260 57.345 -0.148 0.000 1.284 266 W CB -0.405 28.861 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.908 121.280 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 267 Y C 2.582 178.509 175.900 0.045 0.000 1.137 267 Y CA 1.909 60.052 58.100 0.072 0.000 1.163 267 Y CB -1.298 37.186 38.460 0.040 0.000 0.988 267 Y HN 0.116 nan 8.280 nan 0.000 0.518 268 E N 0.289 120.595 120.200 0.177 0.000 2.085 268 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 268 E C 2.161 178.746 176.600 -0.026 0.000 0.994 268 E CA 1.208 57.648 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 0.271 118.922 118.700 -0.082 0.000 2.289 269 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 269 N C 1.697 177.100 175.510 -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 -0.528 120.609 121.223 -0.142 0.000 2.567 270 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 270 L C 1.080 177.808 176.870 -0.237 0.000 1.119 270 L CA 0.402 55.193 54.840 -0.082 0.000 0.871 270 L CB 0.134 42.281 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.442 108.213 108.800 -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 -0.518 174.029 174.900 -0.588 0.000 1.058 271 G CA -0.523 44.343 45.100 -0.390 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.558 119.723 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.274 4.550 -0.000 0.000 0.344 272 Y C 0.399 176.267 175.900 -0.053 0.000 0.969 272 Y CA -0.970 57.086 58.100 -0.072 0.000 1.052 272 Y CB 2.209 40.590 38.460 -0.132 0.000 1.215 272 Y HN 0.138 nan 8.280 nan 0.000 0.451 273 K N 3.492 123.928 120.400 0.060 0.000 2.523 273 K HA 0.401 4.720 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 -2.141 54.154 56.287 0.014 0.000 0.812 273 K CB 2.629 35.130 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -2.443 174.697 177.300 -0.267 0.000 1.216 274 P CA -1.231 61.732 63.100 -0.228 0.000 0.771 274 P CB 0.109 31.562 31.700 -0.412 0.000 0.864 275 P HA 0.149 nan 4.420 nan 0.000 0.235 275 P C 0.089 177.278 177.300 -0.186 0.000 1.765 275 P CA 0.090 63.118 63.100 -0.119 0.000 1.034 275 P CB -0.487 31.232 31.700 0.032 0.000 1.984 276 I N 1.692 122.095 120.570 -0.278 0.000 2.421 276 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 276 I C 0.753 176.916 176.117 0.077 0.000 1.089 276 I CA -0.367 60.854 61.300 -0.131 0.000 1.354 276 I CB 0.780 38.736 38.000 -0.073 0.000 1.413 276 I HN -0.061 nan 8.210 nan 0.000 0.513 277 V N 5.659 125.691 119.914 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 61.796 62.300 0.139 0.000 0.952 277 V CB 1.633 33.545 31.823 0.148 0.000 0.988 277 V HN 0.686 nan 8.190 nan 0.000 0.469 278 D N 3.315 123.763 120.400 0.080 0.000 2.581 278 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 278 D C 1.109 177.450 176.300 0.068 0.000 1.145 278 D CA 2.125 56.164 54.000 0.066 0.000 0.866 278 D CB 0.391 41.220 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.546 112.386 108.800 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 0.773 121.231 120.400 0.098 0.000 2.106 280 D HA -0.096 4.544 4.640 -0.000 0.000 0.191 280 D C 2.703 179.046 176.300 0.073 0.000 0.997 280 D CA 1.677 55.740 54.000 0.106 0.000 0.834 280 D CB -0.221 40.719 40.800 0.235 0.000 0.956 280 D HN 0.353 nan 8.370 nan 0.000 0.448 281 M N 0.450 120.098 119.600 0.080 0.000 2.202 281 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 281 M C 1.864 178.192 176.300 0.046 0.000 1.063 281 M CA 1.263 56.573 55.300 0.017 0.000 1.097 281 M CB -1.016 31.581 32.600 -0.004 0.000 1.382 281 M HN -0.018 nan 8.290 nan 0.000 0.413 282 E N 0.300 120.540 120.200 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 0.695 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 0.111 121.358 121.223 0.039 0.000 2.093 283 L HA -0.082 4.257 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 0.928 55.781 54.840 0.021 0.000 0.755 283 L CB -0.335 41.737 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.272 119.312 120.570 0.023 0.000 2.439 284 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 284 I C 1.439 177.598 176.117 0.070 0.000 1.139 284 I CA 0.477 61.795 61.300 0.030 0.000 1.438 284 I CB -0.365 37.609 38.000 -0.044 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.515 122.550 119.070 -0.058 0.000 3.775 285 H HA 0.143 4.698 4.556 -0.000 0.000 0.200 285 H C -0.358 174.920 175.328 -0.083 0.000 1.655 285 H CA 0.031 56.037 56.048 -0.069 0.000 1.359 285 H CB -0.683 29.053 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.953 121.747 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.667 4.340 -0.000 0.000 0.265 286 Q C -2.459 173.447 176.000 -0.157 0.000 0.985 286 Q CA -2.376 53.357 55.803 -0.117 0.000 0.849 286 Q CB 1.682 30.349 28.738 -0.117 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.044 nan 4.420 nan 0.000 0.263 287 P C -0.354 176.820 177.300 -0.210 0.000 1.195 287 P CA 0.318 63.282 63.100 -0.227 0.000 0.762 287 P CB 0.228 31.833 31.700 -0.157 0.000 0.799 288 I N -0.668 119.734 120.570 -0.280 0.000 2.648 288 I HA 0.418 4.588 4.170 -0.000 0.000 0.304 288 I C 0.470 176.497 176.117 -0.150 0.000 1.009 288 I CA -0.705 60.460 61.300 -0.225 0.000 1.114 288 I CB 2.029 39.893 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.051 123.384 120.400 -0.110 0.000 2.277 289 D HA 0.081 4.721 4.640 -0.000 0.000 0.208 289 D C -0.083 176.363 176.300 0.242 0.000 0.962 289 D CA 1.508 55.556 54.000 0.080 0.000 0.865 289 D CB 0.158 41.066 40.800 0.180 0.000 0.939 289 D HN 0.560 nan 8.370 nan 0.000 0.510 290 F N -1.249 118.772 119.950 0.118 0.000 2.773 290 F HA 0.494 5.020 4.527 -0.000 0.000 0.314 290 F C -1.950 173.950 175.800 0.167 0.000 1.160 290 F CA -1.407 56.680 58.000 0.146 0.000 0.920 290 F CB 0.904 40.046 39.000 0.237 0.000 1.323 290 F HN -0.392 nan 8.300 nan 0.000 0.457 291 I N 1.512 122.303 120.570 0.368 0.000 2.436 291 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 291 I C 0.048 176.407 176.117 0.402 0.000 1.010 291 I CA -1.106 60.329 61.300 0.224 0.000 1.098 291 I CB 2.007 40.046 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.338 116.354 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.446 3.960 -0.000 0.000 0.306 292 G HA3 0.487 4.446 3.960 -0.000 0.000 0.306 292 G C -0.321 174.675 174.900 0.162 0.000 1.094 292 G CA -0.334 44.957 45.100 0.318 0.000 0.953 292 G HN 0.344 nan 8.290 nan 0.000 0.420 293 I N 2.798 123.448 120.570 0.134 0.000 2.325 293 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 293 I C -0.535 175.630 176.117 0.081 0.000 1.019 293 I CA -0.920 60.444 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 6.976 125.726 118.700 0.084 0.000 2.501 294 N HA 0.240 4.980 4.740 -0.000 0.000 0.245 294 N C -1.010 174.545 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.031 0.000 0.941 294 N CB 1.279 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 1.778 121.983 120.300 -0.158 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 -0.450 57.615 58.100 -0.057 0.000 1.058 295 Y CB 1.073 39.570 38.460 0.062 0.000 1.220 295 Y HN 0.471 nan 8.280 nan 0.000 0.455 296 Y N 0.981 120.894 120.300 -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 -0.290 0.000 1.177 296 Y CA 0.486 58.472 58.100 -0.189 0.000 1.123 296 Y CB 1.051 39.561 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.539 113.701 114.554 -0.524 0.000 2.718 297 T HA 0.629 4.979 4.350 -0.000 0.000 0.306 297 T C -1.677 173.020 174.700 -0.005 0.000 1.485 297 T CA 0.024 62.063 62.100 -0.102 0.000 0.997 297 T CB 1.097 70.019 68.868 0.091 0.000 1.504 297 T HN 0.181 nan 8.240 nan 0.000 0.497 298 S N 0.377 116.230 115.700 0.253 0.000 2.596 298 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 298 S C -0.606 174.011 174.600 0.029 0.000 1.155 298 S CA -0.338 58.013 58.200 0.252 0.000 0.827 298 S CB 1.400 64.958 63.200 0.596 0.000 1.130 298 S HN 1.356 nan 8.310 nan 0.000 0.467 299 S N 0.484 116.136 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 -0.000 0.000 0.316 299 S C -0.708 173.760 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.287 64.413 63.200 -0.124 0.000 1.276 299 S HN 0.985 nan 8.310 nan 0.000 0.565 300 M N 2.177 121.673 119.600 -0.174 0.000 2.046 300 M HA 0.496 4.976 4.480 -0.000 0.000 0.309 300 M C -1.966 174.250 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.838 55.300 -0.136 0.000 0.915 300 M CB 0.473 33.040 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.364 121.975 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.468 4.740 -0.000 0.000 0.288 301 N C -1.284 174.168 175.510 -0.096 0.000 1.186 301 N CA -0.700 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.431 39.801 38.487 -0.195 0.000 1.219 301 N HN 0.651 nan 8.380 nan 0.000 0.525 302 R N -0.673 119.763 120.500 -0.107 0.000 2.707 302 R HA 0.390 4.730 4.340 -0.000 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 0.317 58.369 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 7.538 125.831 118.700 -0.679 0.000 2.699 304 N HA 0.240 4.980 4.740 -0.000 0.000 0.271 304 N C -2.713 172.461 175.510 -0.561 0.000 1.216 304 N CA -1.605 51.111 53.050 -0.558 0.000 0.844 304 N CB 1.948 40.272 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 0.717 177.928 177.300 -0.148 0.000 1.153 305 P CA 0.643 63.564 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 -0.269 108.439 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.278 306 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.278 306 G C 0.797 175.652 174.900 -0.075 0.000 1.349 306 G CA -0.316 44.728 45.100 -0.093 0.000 1.037 306 G HN 0.036 nan 8.290 nan 0.000 0.508 307 E N -0.434 119.735 120.200 -0.053 0.000 2.118 307 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 307 E C 2.765 179.334 176.600 -0.051 0.000 0.992 307 E CA 1.040 57.416 56.400 -0.039 0.000 0.804 307 E CB -0.147 29.537 29.700 -0.028 0.000 0.741 307 E HN 0.444 nan 8.360 nan 0.000 0.458 308 A N 1.055 123.834 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.196 4.320 -0.000 0.000 0.220 308 A C 2.351 179.875 177.584 -0.100 0.000 1.164 308 A CA 1.673 53.662 52.037 -0.080 0.000 0.643 308 A CB -0.821 18.126 19.000 -0.089 0.000 0.806 308 A HN 0.365 nan 8.150 nan 0.000 0.451 309 G N -1.570 107.160 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 -0.000 0.000 0.217 309 G HA3 0.393 4.353 3.960 -0.000 0.000 0.217 309 G C 1.134 175.972 174.900 -0.104 0.000 1.138 309 G CA 0.694 45.713 45.100 -0.135 0.000 0.793 309 G HN 1.664 nan 8.290 nan 0.000 0.539 310 G N -0.182 108.581 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.226 310 G HA3 -0.274 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 0.193 45.276 45.100 -0.028 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.351 119.273 119.600 0.040 0.000 2.149 311 M HA 0.038 4.518 4.480 -0.000 0.000 0.261 311 M C 2.297 178.721 176.300 0.207 0.000 1.064 311 M CA 2.064 57.433 55.300 0.114 0.000 1.102 311 M CB -0.806 31.872 32.600 0.130 0.000 1.369 311 M HN 0.521 nan 8.290 nan 0.000 0.408 312 L N -0.162 120.990 121.223 -0.118 0.000 2.591 312 L HA 0.055 4.394 4.340 -0.000 0.000 0.228 312 L C 0.741 177.457 176.870 -0.256 0.000 1.133 312 L CA -0.133 54.466 54.840 -0.401 0.000 0.880 312 L CB -0.263 41.297 42.059 -0.832 0.000 1.033 312 L HN 0.253 nan 8.230 nan 0.000 0.450 313 S N 0.245 115.956 115.700 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 59.154 58.200 0.003 0.000 1.114 313 S CB -1.070 62.298 63.200 0.281 0.000 0.907 313 S HN 0.516 nan 8.310 nan 0.000 0.470 314 S N 0.777 116.361 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.860 4.470 -0.000 0.000 0.262 314 S C -0.673 173.812 174.600 -0.192 0.000 1.229 314 S CA -0.627 57.451 58.200 -0.203 0.000 1.151 314 S CB 0.929 63.952 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.825 123.921 120.200 -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 -0.516 55.784 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 0.689 nan 8.360 nan 0.000 0.401 316 A N 5.417 128.140 122.820 -0.162 0.000 2.363 316 A HA 0.445 4.764 4.320 -0.000 0.000 0.270 316 A C -0.307 177.173 177.584 -0.174 0.000 1.121 316 A CA -0.401 51.540 52.037 -0.161 0.000 0.800 316 A CB 0.334 19.259 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.752 122.200 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 317 I C 0.635 176.681 176.117 -0.117 0.000 1.010 317 I CA -0.450 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.977 39.698 38.000 -0.464 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.801 121.461 115.700 -0.067 0.000 2.546 318 S HA 0.115 4.585 4.470 -0.000 0.000 0.290 318 S C 1.055 175.668 174.600 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 4.321 123.949 119.600 0.046 0.000 2.556 319 M HA 0.179 4.659 4.480 -0.000 0.000 0.245 319 M C 1.773 178.129 176.300 0.094 0.000 1.128 319 M CA 0.650 55.999 55.300 0.081 0.000 1.069 319 M CB -0.273 32.385 32.600 0.096 0.000 1.469 319 M HN 0.986 nan 8.290 nan 0.000 0.494 320 G N 1.256 110.106 108.800 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 0.261 175.223 174.900 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 -0.761 176.917 177.584 0.156 0.000 1.089 321 A CA -0.346 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 0.581 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 0.524 177.197 176.600 0.122 0.000 0.973 323 K CA -0.729 55.656 56.287 0.162 0.000 0.828 323 K CB 1.465 34.039 32.500 0.123 0.000 1.226 323 K HN 0.458 nan 8.250 nan 0.000 0.437 324 T N -2.116 112.423 114.554 -0.025 0.000 2.788 324 T HA 0.089 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 -0.552 61.327 62.100 -0.369 0.000 0.972 324 T CB 0.457 68.886 68.868 -0.730 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.358 119.807 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.636 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 0.499 54.369 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 0.206 108.864 108.800 -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 -0.341 174.697 174.900 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 1.930 123.228 121.300 -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 -1.749 55.617 57.345 0.035 0.000 1.200 328 W CB 0.251 29.728 29.460 0.029 0.000 1.221 328 W HN 0.191 nan 8.180 nan 0.000 0.519 329 E N 2.458 122.856 120.200 0.330 0.000 2.398 329 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 329 E C -0.069 176.760 176.600 0.380 0.000 1.046 329 E CA -0.263 56.311 56.400 0.289 0.000 0.908 329 E CB 0.938 30.771 29.700 0.221 0.000 0.963 329 E HN 0.062 nan 8.360 nan 0.000 0.431 330 I N 3.312 124.119 120.570 0.394 0.000 2.301 330 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 330 I C -0.559 175.837 176.117 0.465 0.000 1.046 330 I CA -0.127 61.465 61.300 0.486 0.000 1.282 330 I CB -0.371 37.901 38.000 0.453 0.000 1.409 330 I HN 0.534 nan 8.210 nan 0.000 0.484 331 Y N 5.924 126.439 120.300 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 1.267 39.910 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.741 124.476 122.820 -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 -0.409 0.000 1.177 332 A CA 2.146 53.833 52.037 -0.583 0.000 0.636 332 A CB -0.266 18.280 19.000 -0.757 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.733 119.177 120.200 -0.484 0.000 2.265 333 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 333 E C 1.930 178.420 176.600 -0.184 0.000 0.996 333 E CA 0.737 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 0.915 109.688 108.800 -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 -0.825 119.866 121.223 -0.886 0.000 1.994 335 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 335 L C 2.584 179.185 176.870 -0.448 0.000 1.071 335 L CA 1.821 56.122 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.477 42.059 -0.392 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.038 121.119 120.300 -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 2.040 59.992 58.100 -0.246 0.000 1.149 336 Y CB -0.367 37.985 38.460 -0.181 0.000 0.976 336 Y HN 0.313 nan 8.280 nan 0.000 0.505 337 D N 0.235 120.375 120.400 -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 -0.332 0.000 0.954 337 D HN 0.417 nan 8.370 nan 0.000 0.455 338 L N 0.588 121.105 121.223 -1.177 0.000 2.056 338 L HA -0.073 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 1.334 55.606 54.840 -0.947 0.000 0.749 338 L CB -0.563 41.118 42.059 -0.629 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.945 120.067 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 339 L C 2.748 179.495 176.870 -0.204 0.000 1.077 339 L CA 1.252 55.975 54.840 -0.196 0.000 0.747 339 L CB -0.543 41.422 42.059 -0.156 0.000 0.896 339 L HN 0.258 nan 8.230 nan 0.000 0.432 340 R N -0.281 119.995 120.500 -0.374 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 1.691 57.592 56.100 -0.331 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 0.454 120.625 120.300 -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 2.563 60.638 58.100 -0.042 0.000 1.135 341 Y CB -0.576 37.911 38.460 0.044 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.691 115.354 114.554 0.182 0.000 2.746 342 T HA -0.197 4.152 4.350 -0.000 0.000 0.267 342 T C 2.085 176.855 174.700 0.116 0.000 1.039 342 T CA 1.400 63.650 62.100 0.249 0.000 1.142 342 T CB -0.781 68.211 68.868 0.205 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.985 124.809 122.820 0.008 0.000 1.902 343 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.659 53.687 52.037 -0.016 0.000 0.623 343 A CB -0.550 18.428 19.000 -0.037 0.000 0.818 343 A HN 0.354 nan 8.150 nan 0.000 0.443 344 D N -0.480 119.850 120.400 -0.116 0.000 2.084 344 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 344 D C 1.927 178.098 176.300 -0.216 0.000 0.985 344 D CA 1.617 55.527 54.000 -0.149 0.000 0.826 344 D CB -0.314 40.386 40.800 -0.167 0.000 0.978 344 D HN 0.554 nan 8.370 nan 0.000 0.456 345 K N -0.217 119.946 120.400 -0.394 0.000 2.057 345 K HA -0.126 4.193 4.320 -0.000 0.000 0.206 345 K C 1.048 177.337 176.600 -0.518 0.000 1.050 345 K CA 0.958 56.902 56.287 -0.570 0.000 0.935 345 K CB -0.041 31.870 32.500 -0.981 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.072 120.150 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 -0.000 0.000 0.294 346 Y C 0.871 176.701 175.900 -0.117 0.000 1.170 346 Y CA 0.059 58.003 58.100 -0.260 0.000 1.265 346 Y CB 0.659 38.678 38.460 -0.736 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.331 110.157 108.800 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 0.549 nan 8.290 nan 0.000 0.502 348 N N -1.062 117.662 118.700 0.041 0.000 2.688 348 N HA -0.130 4.610 4.740 -0.000 0.000 0.258 348 N C -1.018 174.526 175.510 0.057 0.000 1.016 348 N CA 1.325 54.397 53.050 0.036 0.000 0.747 348 N CB -0.218 38.283 38.487 0.024 0.000 0.895 348 N HN 0.633 nan 8.380 nan 0.000 0.543 349 P HA 0.138 nan 4.420 nan 0.000 0.279 349 P C -0.298 177.041 177.300 0.064 0.000 1.282 349 P CA -0.248 62.918 63.100 0.110 0.000 0.788 349 P CB 0.390 32.200 31.700 0.184 0.000 1.139 350 T N 0.954 115.547 114.554 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 -0.069 0.000 1.001 350 T CA 0.307 62.380 62.100 -0.045 0.000 1.147 350 T CB -0.455 68.384 68.868 -0.049 0.000 0.931 350 T HN 0.162 nan 8.240 nan 0.000 0.541 351 L N 3.478 124.583 121.223 -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 1.569 43.622 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.415 122.748 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.957 4.550 -0.000 0.000 0.336 352 Y C 0.031 175.900 175.900 -0.052 0.000 0.979 352 Y CA -0.671 57.384 58.100 -0.074 0.000 1.080 352 Y CB 1.920 40.245 38.460 -0.225 0.000 1.190 352 Y HN 0.363 nan 8.280 nan 0.000 0.446 353 I N 3.930 124.568 120.570 0.114 0.000 2.357 353 I HA 0.008 4.178 4.170 -0.000 0.000 0.300 353 I C 0.990 177.043 176.117 -0.106 0.000 1.159 353 I CA 0.204 61.533 61.300 0.048 0.000 1.339 353 I CB 0.375 38.457 38.000 0.137 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.331 115.831 114.554 -0.091 0.000 3.118 354 T HA 0.117 4.467 4.350 -0.000 0.000 0.260 354 T C 0.554 175.189 174.700 -0.108 0.000 1.139 354 T CA 0.446 62.438 62.100 -0.179 0.000 1.085 354 T CB 0.016 68.797 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.380 120.516 120.200 -0.108 0.000 2.397 355 E HA 0.498 4.848 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 -0.747 55.606 56.400 -0.077 0.000 0.793 355 E CB 1.594 31.256 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.552 120.133 118.700 -0.197 0.000 2.999 356 N HA 0.512 5.251 4.740 -0.000 0.000 0.244 356 N C -1.474 174.158 175.510 0.203 0.000 1.106 356 N CA -0.122 52.825 53.050 -0.171 0.000 1.018 356 N CB 1.692 40.213 38.487 0.057 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.740 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.774 3.960 -0.000 0.000 0.293 357 G HA3 0.814 4.774 3.960 -0.000 0.000 0.293 357 G C -1.832 173.168 174.900 0.166 0.000 1.402 357 G CA -0.135 45.247 45.100 0.470 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.358 121.319 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.965 4.320 -0.000 0.000 0.310 358 A C -0.411 176.588 177.584 -0.974 0.000 1.075 358 A CA -0.320 51.221 52.037 -0.826 0.000 0.746 358 A CB 1.487 19.795 19.000 -1.153 0.000 1.277 358 A HN 1.912 nan 8.150 nan 0.000 0.425 359 C N 2.541 120.957 119.300 -1.473 0.000 2.225 359 C HA 0.750 5.210 4.460 -0.000 0.000 0.328 359 C C -1.502 172.852 174.990 -1.061 0.000 1.187 359 C CA -0.404 57.690 59.018 -1.541 0.000 1.665 359 C CB -2.058 24.652 27.740 -1.717 0.000 2.253 359 C HN 0.546 nan 8.230 nan 0.000 0.497 360 Y N 5.374 125.434 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.926 4.550 -0.000 0.000 0.328 360 Y C 0.800 176.616 175.900 -0.140 0.000 0.992 360 Y CA -0.812 57.156 58.100 -0.220 0.000 1.151 360 Y CB 0.937 39.303 38.460 -0.156 0.000 1.150 360 Y HN 0.598 nan 8.280 nan 0.000 0.450 361 N N 2.026 120.759 118.700 0.055 0.000 2.471 361 N HA -0.012 4.728 4.740 -0.000 0.000 0.205 361 N C -0.900 174.656 175.510 0.076 0.000 1.251 361 N CA 0.161 53.240 53.050 0.048 0.000 0.843 361 N CB -0.260 38.243 38.487 0.028 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.119 120.567 120.400 0.079 0.000 2.493 362 D HA 0.207 4.847 4.640 -0.000 0.000 0.240 362 D C 1.128 177.468 176.300 0.067 0.000 1.142 362 D CA 0.555 54.585 54.000 0.050 0.000 0.872 362 D CB 0.786 41.599 40.800 0.023 0.000 1.173 362 D HN 0.182 nan 8.370 nan 0.000 0.467 363 G N 0.892 109.699 108.800 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 -0.817 173.948 174.900 -0.225 0.000 1.356 363 G CA -0.764 44.293 45.100 -0.072 0.000 1.052 363 G HN 0.323 nan 8.290 nan 0.000 0.550 364 L N 0.907 121.914 121.223 -0.360 0.000 2.410 364 L HA 0.313 4.653 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 -0.299 0.000 0.855 364 L CB 1.177 43.047 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.743 118.362 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 365 S C 1.401 175.979 174.600 -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 1.021 122.242 121.223 -0.005 0.000 2.450 366 L HA -0.110 4.229 4.340 -0.000 0.000 0.224 366 L C 2.152 179.023 176.870 0.001 0.000 1.149 366 L CA 0.815 55.651 54.840 -0.008 0.000 0.816 366 L CB -0.454 41.605 42.059 0.001 0.000 0.932 366 L HN 0.751 nan 8.230 nan 0.000 0.449 367 D N 0.627 121.044 120.400 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 55.546 54.000 0.056 0.000 0.842 367 D CB 0.324 41.244 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.390 109.159 108.800 -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 0.428 175.253 174.900 -0.124 0.000 0.990 368 G CA 0.159 45.213 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.826 119.563 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.092 4.340 -0.000 0.000 0.264 369 R C -0.771 175.243 176.300 -0.477 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.143 31.297 30.300 -0.244 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.356 122.700 120.570 -0.377 0.000 2.330 370 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 370 I C -0.171 175.790 176.117 -0.260 0.000 1.025 370 I CA -0.264 60.855 61.300 -0.302 0.000 1.197 370 I CB 0.829 38.737 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 -0.253 175.057 175.328 -0.030 0.000 1.847 371 H CA -0.393 55.654 56.048 -0.002 0.000 1.368 371 H CB -0.471 29.285 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.082 121.510 120.400 0.045 0.000 2.845 372 D HA -0.039 4.601 4.640 -0.000 0.000 0.235 372 D C 1.093 177.346 176.300 -0.078 0.000 1.158 372 D CA -0.342 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.536 41.337 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.852 120.603 119.800 -0.082 0.000 2.181 373 Q HA -0.144 4.195 4.340 -0.000 0.000 0.205 373 Q C 1.677 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.099 56.828 55.803 -0.123 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 -0.360 119.948 120.500 -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 1.317 57.106 56.100 -0.517 0.000 0.968 374 R CB -0.186 29.427 30.300 -1.144 0.000 0.861 374 R HN 0.119 nan 8.270 nan 0.000 0.440 375 R N 0.698 121.084 120.500 -0.190 0.000 2.073 375 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 375 R C 2.079 178.386 176.300 0.012 0.000 1.120 375 R CA 1.146 57.333 56.100 0.144 0.000 0.967 375 R CB -0.091 30.303 30.300 0.157 0.000 0.862 375 R HN 0.177 nan 8.270 nan 0.000 0.436 376 I N 1.133 121.577 120.570 -0.210 0.000 2.179 376 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 376 I C 1.579 177.366 176.117 -0.549 0.000 1.088 376 I CA 1.349 62.268 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 1.914 178.248 176.300 0.058 0.000 0.987 377 D CA 1.436 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 1.600 121.938 120.300 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 1.422 59.663 58.100 0.235 0.000 1.135 378 Y CB -0.490 38.143 38.460 0.289 0.000 0.980 378 Y HN -0.113 nan 8.280 nan 0.000 0.499 379 L N -0.084 121.351 121.223 0.353 0.000 2.012 379 L HA -0.276 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 1.301 56.336 54.840 0.325 0.000 0.748 379 L CB -1.193 41.056 42.059 0.317 0.000 0.891 379 L HN 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.112 122.784 122.820 0.126 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 0.116 0.000 1.186 380 A CA 2.068 54.248 52.037 0.240 0.000 0.624 380 A CB -0.552 18.518 19.000 0.116 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.724 117.903 119.600 0.045 0.000 2.108 381 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 381 M C 2.126 178.340 176.300 -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 31.992 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.209 118.811 119.070 -0.084 0.000 2.428 382 H HA 0.047 4.603 4.556 -0.000 0.000 0.296 382 H C 1.914 177.279 175.328 0.061 0.000 1.062 382 H CA 1.093 57.133 56.048 -0.015 0.000 1.350 382 H CB -0.102 29.667 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.189 121.142 121.223 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 0.217 0.000 0.783 383 L CB -0.187 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 0.871 62.009 61.300 -0.269 0.000 1.404 384 I CB -0.152 37.569 38.000 -0.466 0.000 1.071 384 I HN 0.342 nan 8.210 nan 0.000 0.419 385 Q N 0.482 120.222 119.800 -0.100 0.000 2.172 385 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 385 Q C 2.411 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.488 57.247 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 0.508 123.383 122.820 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 1.853 53.994 52.037 0.175 0.000 0.620 386 A CB -0.658 18.561 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.767 114.800 115.700 -0.221 0.000 2.383 387 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 387 S C 2.211 176.664 174.600 -0.244 0.000 1.026 387 S CA 1.471 59.330 58.200 -0.568 0.000 0.981 387 S CB -0.402 62.388 63.200 -0.684 0.000 0.818 387 S HN 0.609 nan 8.310 nan 0.000 0.472 388 R N 0.507 120.928 120.500 -0.131 0.000 2.083 388 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 388 R C 2.374 178.685 176.300 0.019 0.000 1.137 388 R CA 1.490 57.530 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 2.174 179.806 177.584 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 -0.430 120.150 120.570 0.016 0.000 2.226 390 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 390 I C 2.301 178.406 176.117 -0.019 0.000 1.100 390 I CA 1.179 62.475 61.300 -0.007 0.000 1.374 390 I CB -0.367 37.587 38.000 -0.077 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.307 120.479 120.200 -0.046 0.000 2.204 391 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 391 E C 1.019 177.619 176.600 0.000 0.000 0.989 391 E CA 1.020 57.397 56.400 -0.039 0.000 0.824 391 E CB -0.305 29.355 29.700 -0.066 0.000 0.756 391 E HN 0.393 nan 8.360 nan 0.000 0.477 392 D N -0.607 119.818 120.400 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 0.543 54.591 54.000 0.079 0.000 0.850 392 D CB -0.133 40.793 40.800 0.209 0.000 0.921 392 D HN 0.220 nan 8.370 nan 0.000 0.513 393 G N 0.401 109.222 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 393 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.264 45.379 45.100 0.026 0.000 0.642 393 G HN 0.425 nan 8.290 nan 0.000 0.536 394 I N 0.907 121.494 120.570 0.028 0.000 2.529 394 I HA 0.121 4.290 4.170 -0.000 0.000 0.284 394 I C 0.412 176.548 176.117 0.032 0.000 1.082 394 I CA -0.565 60.746 61.300 0.018 0.000 1.406 394 I CB 0.605 38.608 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.951 124.665 118.700 0.022 0.000 3.193 395 N HA 0.095 4.835 4.740 -0.000 0.000 0.312 395 N C -0.590 174.921 175.510 0.002 0.000 1.261 395 N CA -0.150 52.910 53.050 0.017 0.000 1.208 395 N CB -0.091 38.400 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.603 122.863 121.223 0.063 0.000 2.283 396 L HA 0.188 4.528 4.340 -0.000 0.000 0.287 396 L C 0.988 177.952 176.870 0.157 0.000 1.073 396 L CA 0.189 55.093 54.840 0.107 0.000 0.822 396 L CB 0.696 42.890 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.760 124.101 120.400 -0.098 0.000 2.367 397 K HA 0.488 4.808 4.320 -0.000 0.000 0.194 397 K C 0.407 176.763 176.600 -0.405 0.000 1.027 397 K CA 0.404 56.604 56.287 -0.145 0.000 1.075 397 K CB 0.798 33.144 32.500 -0.257 0.000 0.845 397 K HN 0.735 nan 8.250 nan 0.000 0.529 398 G N 0.097 108.597 108.800 -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 -2.321 172.355 174.900 -0.373 0.000 1.471 398 G CA -0.642 43.928 45.100 -0.884 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.368 120.375 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 399 Y C -0.829 175.125 175.900 0.091 0.000 0.996 399 Y CA -1.158 56.933 58.100 -0.015 0.000 1.046 399 Y CB 2.116 40.699 38.460 0.205 0.000 1.226 399 Y HN 0.487 nan 8.280 nan 0.000 0.445 400 M N 6.266 125.624 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.719 4.480 -0.000 0.000 0.286 400 M C -1.000 175.072 176.300 -0.380 0.000 0.907 400 M CA -0.817 54.353 55.300 -0.217 0.000 0.935 400 M CB 1.491 33.975 32.600 -0.194 0.000 1.557 400 M HN 0.713 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 0.085 0.000 1.012 401 E CA -0.290 56.026 56.400 -0.139 0.000 0.901 401 E CB 0.887 30.550 29.700 -0.061 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.747 126.061 121.300 0.022 0.000 2.303 402 W HA 0.213 4.873 4.660 -0.000 0.000 0.318 402 W C -0.533 176.088 176.519 0.170 0.000 1.362 402 W CA 0.336 57.753 57.345 0.120 0.000 1.234 402 W CB 0.358 29.970 29.460 0.252 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.263 119.283 115.700 -1.134 0.000 3.131 403 S HA -0.283 4.187 4.470 -0.000 0.000 0.767 403 S C 0.280 174.681 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.770 58.200 -1.027 0.000 1.466 403 S CB -0.788 61.809 63.200 -1.005 0.000 1.035 403 S HN 0.754 nan 8.310 nan 0.000 0.730 404 L N 6.286 127.391 121.223 -0.196 0.000 2.093 404 L HA 0.322 4.661 4.340 -0.000 0.000 0.208 404 L C 0.904 177.767 176.870 -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 -2.353 117.197 119.600 -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 1.307 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 2.912 123.272 120.400 -0.067 0.000 2.472 406 D HA 0.275 4.914 4.640 -0.000 0.000 0.237 406 D C -0.668 175.726 176.300 0.157 0.000 1.141 406 D CA 0.755 54.771 54.000 0.027 0.000 0.875 406 D CB 0.397 41.165 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.290 118.543 118.700 0.220 0.000 3.316 407 N HA 0.281 5.021 4.740 -0.000 0.000 0.300 407 N C -1.213 174.367 175.510 0.117 0.000 1.567 407 N CA -0.926 52.260 53.050 0.227 0.000 0.821 407 N CB 0.092 38.585 38.487 0.010 0.000 1.748 407 N HN 0.218 nan 8.380 nan 0.000 0.603 408 F N 0.913 120.704 119.950 -0.266 0.000 2.490 408 F HA 0.243 4.770 4.527 -0.000 0.000 0.357 408 F C 0.702 176.061 175.800 -0.735 0.000 1.166 408 F CA -0.381 57.128 58.000 -0.818 0.000 1.116 408 F CB 0.260 38.731 39.000 -0.882 0.000 1.171 408 F HN 0.579 nan 8.300 nan 0.000 0.576 409 E N 7.148 126.805 120.200 -0.903 0.000 2.515 409 E HA 0.141 4.491 4.350 -0.000 0.000 0.315 409 E C -0.131 176.055 176.600 -0.689 0.000 1.523 409 E CA 0.087 56.109 56.400 -0.630 0.000 1.704 409 E CB -0.592 29.006 29.700 -0.169 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.581 121.280 121.300 -1.002 0.000 2.259 410 W HA -0.478 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 54.286 52.037 0.424 0.000 0.656 411 A CB -0.591 18.747 19.000 0.563 0.000 0.800 411 A HN 0.495 nan 8.150 nan 0.000 0.453 412 E N -0.639 119.583 120.200 0.037 0.000 2.427 412 E HA 0.206 4.555 4.350 -0.000 0.000 0.196 412 E C 1.443 177.946 176.600 -0.162 0.000 1.028 412 E CA 0.657 57.042 56.400 -0.024 0.000 0.864 412 E CB -0.470 29.233 29.700 0.005 0.000 0.813 412 E HN 0.681 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 -0.528 0.000 0.936 413 G HN 0.272 nan 8.290 nan 0.000 0.571 414 Y N 2.006 122.167 120.300 -0.231 0.000 2.482 414 Y HA 0.328 4.877 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 1.171 59.064 58.100 -0.345 0.000 1.292 414 Y CB -0.118 37.878 38.460 -0.773 0.000 1.070 414 Y HN 0.684 nan 8.280 nan 0.000 0.528 415 G N 0.180 109.007 108.800 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 0.881 175.810 174.900 0.048 0.000 1.130 415 G CA 0.497 45.636 45.100 0.066 0.000 0.760 415 G HN 0.034 nan 8.290 nan 0.000 0.557 416 M N 1.115 120.726 119.600 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 34.037 32.600 -0.005 0.000 1.606 416 M HN 0.001 nan 8.290 nan 0.000 0.467 417 R N 2.340 122.835 120.500 -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 -0.173 55.953 56.100 0.044 0.000 0.847 417 R CB 1.028 31.347 30.300 0.032 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.178 120.113 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.778 4.527 -0.000 0.000 0.308 418 F C 1.533 177.296 175.800 -0.062 0.000 1.095 418 F CA -0.279 57.711 58.000 -0.016 0.000 1.244 418 F CB 0.926 39.990 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.047 108.895 108.800 0.079 0.000 2.537 419 G HA2 0.361 4.321 3.960 -0.000 0.000 0.273 419 G HA3 0.361 4.321 3.960 -0.000 0.000 0.273 419 G C 0.730 175.662 174.900 0.054 0.000 1.189 419 G CA -0.430 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 -0.210 121.063 121.223 0.082 0.000 2.375 420 L HA 0.142 4.482 4.340 -0.000 0.000 0.215 420 L C 0.268 177.211 176.870 0.122 0.000 1.108 420 L CA 0.303 55.241 54.840 0.165 0.000 0.830 420 L CB 0.070 42.296 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.230 119.704 119.914 0.033 0.000 2.409 421 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 421 V C -0.119 175.933 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.400 33.133 31.823 -0.150 0.000 0.990 421 V HN 0.126 nan 8.190 nan 0.000 0.430 422 H N 4.566 123.545 119.070 -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 56.003 56.048 -0.159 0.000 1.447 422 H CB 1.547 31.222 29.762 -0.144 0.000 1.469 422 H HN 0.406 nan 8.280 nan 0.000 0.544 423 V N 6.602 126.053 119.914 -0.772 0.000 2.444 423 V HA 0.032 4.151 4.120 -0.000 0.000 0.294 423 V C 0.248 175.740 176.094 -1.004 0.000 1.022 423 V CA -0.919 60.970 62.300 -0.685 0.000 0.850 423 V CB 1.568 33.025 31.823 -0.609 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.814 123.914 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.775 4.640 -0.000 0.000 0.237 424 D C 0.379 176.457 176.300 -0.369 0.000 1.190 424 D CA -0.185 53.619 54.000 -0.327 0.000 0.867 424 D CB 0.978 41.749 40.800 -0.048 0.000 1.050 424 D HN 0.535 nan 8.370 nan 0.000 0.491 425 Y N 1.949 122.143 120.300 -0.176 0.000 2.483 425 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 425 Y C 1.929 177.721 175.900 -0.179 0.000 1.143 425 Y CA 0.540 58.488 58.100 -0.253 0.000 1.289 425 Y CB 0.050 38.257 38.460 -0.421 0.000 0.983 425 Y HN 0.403 nan 8.280 nan 0.000 0.556 426 D N -1.221 119.180 120.400 0.001 0.000 2.183 426 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 426 D C 2.034 178.323 176.300 -0.019 0.000 0.962 426 D CA 1.894 55.892 54.000 -0.003 0.000 0.849 426 D CB -0.271 40.533 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.046 112.487 114.554 -0.035 0.000 3.023 427 T HA 0.197 4.547 4.350 -0.000 0.000 0.253 427 T C 1.386 176.056 174.700 -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 0.305 121.482 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.193 4.340 -0.000 0.000 0.424 428 L C -0.082 176.732 176.870 -0.093 0.000 1.152 428 L CA -0.213 54.572 54.840 -0.090 0.000 0.974 428 L CB -2.119 39.912 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 3.004 123.450 120.500 -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 1.504 31.728 30.300 -0.127 0.000 1.128 430 R HN 0.697 nan 8.270 nan 0.000 0.448 431 T N 4.390 118.892 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 431 T C -2.585 172.002 174.700 -0.188 0.000 0.998 431 T CA -1.776 60.252 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 0.187 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 -0.223 62.518 63.100 -0.598 0.000 0.765 432 P CB 0.562 31.588 31.700 -1.123 0.000 0.828 433 K N 2.152 122.446 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.437 4.320 -0.000 0.000 0.240 433 K C 0.819 177.444 176.600 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 0.284 120.771 120.400 0.145 0.000 2.178 434 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 434 D C 1.859 178.344 176.300 0.309 0.000 0.980 434 D CA 1.445 55.621 54.000 0.294 0.000 0.842 434 D CB -0.209 40.739 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.230 115.606 115.700 0.226 0.000 2.399 435 S HA -0.187 4.282 4.470 -0.000 0.000 0.231 435 S C 1.998 176.823 174.600 0.375 0.000 1.022 435 S CA 0.360 58.732 58.200 0.287 0.000 0.983 435 S CB -0.803 62.509 63.200 0.187 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.086 122.075 119.950 0.065 0.000 2.051 436 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 436 F C 2.119 177.919 175.800 0.001 0.000 1.122 436 F CA 1.436 59.412 58.000 -0.039 0.000 1.201 436 F CB -0.565 38.236 39.000 -0.331 0.000 0.978 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.403 119.128 120.300 0.383 0.000 2.274 437 Y HA -0.216 4.333 4.550 -0.000 0.000 0.290 437 Y C 2.129 178.093 175.900 0.106 0.000 1.145 437 Y CA 1.315 59.537 58.100 0.203 0.000 1.203 437 Y CB -1.484 37.111 38.460 0.225 0.000 0.984 437 Y HN 0.393 nan 8.280 nan 0.000 0.533 438 W N -0.552 120.852 121.300 0.172 0.000 2.378 438 W HA -0.281 4.379 4.660 -0.000 0.000 0.313 438 W C 2.361 178.898 176.519 0.030 0.000 1.197 438 W CA 1.744 59.144 57.345 0.091 0.000 1.304 438 W CB -1.060 28.469 29.460 0.114 0.000 1.148 438 W HN 0.119 nan 8.180 nan 0.000 0.494 439 Y N 2.084 122.362 120.300 -0.038 0.000 2.207 439 Y HA -0.252 4.297 4.550 -0.000 0.000 0.287 439 Y C 2.574 178.157 175.900 -0.528 0.000 1.156 439 Y CA 2.472 60.357 58.100 -0.359 0.000 1.182 439 Y CB -0.992 37.450 38.460 -0.031 0.000 0.979 439 Y HN 0.106 nan 8.280 nan 0.000 0.521 440 K N -0.573 119.557 120.400 -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 1.640 57.612 56.287 -0.524 0.000 0.927 440 K CB -0.758 31.532 32.500 -0.350 0.000 0.712 440 K HN 0.411 nan 8.250 nan 0.000 0.441 441 G N 0.410 108.932 108.800 -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 1.241 120.607 119.914 -0.913 0.000 2.343 442 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 442 V C 2.777 178.166 176.094 -1.174 0.000 1.051 442 V CA 1.483 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 -0.051 119.732 120.570 -1.312 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 62.277 61.300 -1.360 0.000 1.374 443 I CB -0.474 36.888 38.000 -1.063 0.000 1.057 443 I HN 0.335 nan 8.210 nan 0.000 0.413 444 S N 0.727 116.082 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 444 S C 2.220 176.619 174.600 -0.336 0.000 1.032 444 S CA 1.381 59.361 58.200 -0.366 0.000 1.005 444 S CB -0.106 62.904 63.200 -0.316 0.000 0.867 444 S HN 0.304 nan 8.310 nan 0.000 0.449 445 R N -0.286 119.905 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.424 4.340 -0.000 0.000 0.232 445 R C 1.907 177.970 176.300 -0.395 0.000 1.131 445 R CA 0.942 56.651 56.100 -0.652 0.000 0.955 445 R CB -0.450 29.026 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.764 107.841 108.800 -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 -0.177 174.966 174.900 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 -2.064 119.320 121.300 0.140 0.000 3.039 447 W HA 0.820 5.480 4.660 -0.000 0.000 0.354 447 W C -1.733 174.869 176.519 0.138 0.000 1.206 447 W CA -1.752 55.725 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 2.381 123.945 121.223 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 1.486 43.791 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.090 125.757 120.400 0.445 0.000 2.500 449 D HA 0.382 5.022 4.640 -0.000 0.000 0.219 449 D C -0.979 175.500 176.300 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 41.351 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