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_D 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 0.000 174.393 174.600 -0.344 0.000 1.055 2 S CA 0.000 58.097 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 0.304 4.475 4.170 0.001 0.000 0.291 3 I C -0.032 175.878 176.117 -0.344 0.000 1.046 3 I CA -0.352 60.807 61.300 -0.235 0.000 1.324 3 I CB 0.502 38.374 38.000 -0.213 0.000 1.409 3 I HN 0.558 nan 8.210 nan 0.000 0.494 4 H N 7.141 126.268 119.070 0.096 0.000 2.685 4 H HA 0.288 4.845 4.556 0.001 0.000 0.286 4 H C -0.229 175.115 175.328 0.027 0.000 1.102 4 H CA -0.786 55.265 56.048 0.005 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 0.001 0.000 0.336 5 M C -1.313 174.849 176.300 -0.229 0.000 1.135 5 M CA -0.083 55.230 55.300 0.021 0.000 1.145 5 M CB 0.313 32.895 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.049 123.046 119.950 0.078 0.000 2.565 6 F HA 0.576 5.104 4.527 0.001 0.000 0.313 6 F C -2.036 173.772 175.800 0.014 0.000 1.091 6 F CA -1.858 56.083 58.000 -0.098 0.000 0.915 6 F CB 1.352 40.252 39.000 -0.165 0.000 1.208 6 F HN 0.474 nan 8.300 nan 0.000 0.453 7 P HA -0.012 nan 4.420 nan 0.000 0.266 7 P C 0.588 178.053 177.300 0.275 0.000 1.193 7 P CA 0.387 63.611 63.100 0.207 0.000 0.770 7 P CB 0.859 32.697 31.700 0.229 0.000 0.836 8 S N 1.673 117.501 115.700 0.214 0.000 2.383 8 S HA -0.164 4.307 4.470 0.001 0.000 0.229 8 S C 1.158 175.887 174.600 0.215 0.000 1.030 8 S CA 1.708 60.033 58.200 0.209 0.000 1.002 8 S CB -0.730 62.559 63.200 0.148 0.000 0.829 8 S HN 0.645 nan 8.310 nan 0.000 0.467 9 D N -0.370 120.147 120.400 0.194 0.000 2.370 9 D HA 0.000 4.641 4.640 0.001 0.000 0.230 9 D C 0.061 176.465 176.300 0.174 0.000 1.143 9 D CA -0.447 53.651 54.000 0.162 0.000 0.834 9 D CB -0.626 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 0.001 0.000 0.371 10 F C 0.707 176.396 175.800 -0.185 0.000 1.087 10 F CA -0.377 57.557 58.000 -0.109 0.000 1.250 10 F CB 0.730 39.588 39.000 -0.237 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.003 127.019 120.400 -0.640 0.000 2.219 11 K HA 0.064 4.385 4.320 0.001 0.000 0.280 11 K C -1.217 175.125 176.600 -0.430 0.000 1.104 11 K CA -0.149 55.915 56.287 -0.372 0.000 0.925 11 K CB 0.297 32.668 32.500 -0.215 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.570 122.844 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.004 4.660 0.002 0.000 0.313 12 W C 0.887 177.432 176.519 0.044 0.000 1.267 12 W CA -0.110 57.262 57.345 0.044 0.000 1.201 12 W CB 1.383 30.821 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.560 109.600 108.800 0.400 0.000 2.682 13 G HA2 0.620 4.580 3.960 0.001 0.000 0.303 13 G HA3 0.620 4.580 3.960 0.001 0.000 0.303 13 G C -2.073 173.040 174.900 0.355 0.000 1.341 13 G CA -0.721 44.548 45.100 0.281 0.000 0.784 13 G HN 0.492 nan 8.290 nan 0.000 0.497 14 V N -1.154 118.926 119.914 0.277 0.000 3.147 14 V HA 0.899 5.019 4.120 0.001 0.000 0.306 14 V C -0.867 175.354 176.094 0.213 0.000 1.209 14 V CA 0.085 62.535 62.300 0.251 0.000 1.023 14 V CB 1.896 33.889 31.823 0.283 0.000 1.059 14 V HN 1.984 nan 8.190 nan 0.000 0.435 15 A N 2.632 125.526 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 0.001 0.000 0.299 15 A C -0.308 177.222 177.584 -0.090 0.000 1.098 15 A CA 0.068 52.155 52.037 0.083 0.000 0.737 15 A CB 2.194 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 -2.390 112.153 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.237 4.350 0.001 0.000 0.291 16 T C -0.529 174.239 174.700 0.112 0.000 1.095 16 T CA -0.181 61.857 62.100 -0.104 0.000 1.026 16 T CB 1.442 70.330 68.868 0.033 0.000 1.390 16 T HN 2.268 nan 8.240 nan 0.000 0.513 17 A N -0.363 122.478 122.820 0.035 0.000 2.455 17 A HA 0.882 5.202 4.320 0.001 0.000 0.300 17 A C 1.132 178.697 177.584 -0.032 0.000 1.040 17 A CA -0.337 51.611 52.037 -0.148 0.000 0.697 17 A CB 1.095 19.733 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 0.001 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.536 54.693 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 1.640 nan 8.150 nan 0.000 0.454 19 Y N 0.794 121.093 120.300 -0.002 0.000 2.403 19 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 19 Y C 2.503 178.250 175.900 -0.255 0.000 1.143 19 Y CA 2.004 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 -0.629 118.983 119.800 -0.313 0.000 2.245 20 Q HA -0.011 4.329 4.340 0.001 0.000 0.201 20 Q C 1.903 177.792 176.000 -0.184 0.000 0.955 20 Q CA 1.688 57.273 55.803 -0.364 0.000 0.870 20 Q CB 0.182 28.689 28.738 -0.384 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -4.284 116.216 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 0.001 0.000 0.315 21 I C 1.580 177.676 176.117 -0.035 0.000 1.262 21 I CA -0.062 61.215 61.300 -0.038 0.000 1.298 21 I CB 0.076 38.083 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 0.001 0.000 0.204 22 E C 1.438 177.963 176.600 -0.126 0.000 1.025 22 E CA 1.693 58.074 56.400 -0.032 0.000 0.835 22 E CB -0.460 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 -0.139 108.551 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.813 3.960 0.001 0.000 0.224 23 G HA3 -0.147 3.813 3.960 0.001 0.000 0.224 23 G C 0.238 175.020 174.900 -0.197 0.000 1.341 23 G CA 0.039 45.036 45.100 -0.172 0.000 0.880 23 G HN 1.106 nan 8.290 nan 0.000 0.566 24 A N -2.297 120.442 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.318 4.320 0.001 0.000 0.300 24 A C 1.199 178.652 177.584 -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 -1.145 119.055 120.300 -0.166 0.000 2.333 25 Y HA 0.055 4.606 4.550 0.001 0.000 0.290 25 Y C 1.139 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.378 59.435 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 1.115 119.263 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.902 4.740 0.001 0.000 0.291 26 N C -1.403 173.895 175.510 -0.353 0.000 1.323 26 N CA -0.158 52.438 53.050 -0.757 0.000 0.934 26 N CB 0.037 37.893 38.487 -1.053 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.512 119.525 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 0.001 0.000 0.267 27 E C -0.780 175.748 176.600 -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 30.849 29.700 -0.091 0.000 1.261 27 E HN 0.068 nan 8.360 nan 0.000 0.436 28 D N 0.950 121.341 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.437 4.640 0.001 0.000 0.235 28 D C 0.668 176.981 176.300 0.021 0.000 1.155 28 D CA 1.603 55.628 54.000 0.041 0.000 0.649 28 D CB -1.267 39.619 40.800 0.143 0.000 1.050 28 D HN 0.964 nan 8.370 nan 0.000 0.425 29 G N 0.308 109.103 108.800 -0.010 0.000 2.160 29 G HA2 -0.404 3.556 3.960 0.001 0.000 0.251 29 G HA3 -0.404 3.556 3.960 0.001 0.000 0.251 29 G C 0.344 175.242 174.900 -0.002 0.000 1.008 29 G CA 0.524 45.624 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.543 121.018 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.816 4.340 0.001 0.000 0.291 30 R C 1.057 177.348 176.300 -0.015 0.000 1.069 30 R CA 0.373 56.460 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 3.687 112.500 108.800 0.021 0.000 2.476 31 G HA2 0.259 4.220 3.960 0.001 0.000 0.286 31 G HA3 0.259 4.220 3.960 0.001 0.000 0.286 31 G C -0.078 174.848 174.900 0.042 0.000 1.177 31 G CA -0.823 44.285 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.896 120.525 119.600 0.049 0.000 2.243 32 M HA 0.244 4.725 4.480 0.001 0.000 0.341 32 M C 0.876 177.206 176.300 0.050 0.000 1.130 32 M CA -0.277 55.082 55.300 0.097 0.000 1.162 32 M CB 0.982 33.651 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.094 117.832 115.700 0.063 0.000 2.739 33 S HA 0.574 5.045 4.470 0.001 0.000 0.306 33 S C 1.163 175.764 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.945 64.191 63.200 0.076 0.000 1.133 33 S HN 0.733 nan 8.310 nan 0.000 0.541 34 I N -2.871 117.696 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.200 4.170 0.001 0.000 0.254 34 I C 1.659 177.676 176.117 -0.167 0.000 1.156 34 I CA 0.994 62.244 61.300 -0.084 0.000 1.433 34 I CB -0.403 37.528 38.000 -0.116 0.000 1.082 34 I HN 0.626 nan 8.210 nan 0.000 0.432 35 W N 2.159 123.369 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.632 4.660 0.001 0.000 0.273 35 W C 1.959 178.273 176.519 -0.342 0.000 1.247 35 W CA 1.114 58.312 57.345 -0.246 0.000 1.288 35 W CB -0.129 29.046 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.997 119.300 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 0.001 0.000 0.197 36 D C 2.107 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.118 55.992 54.000 -0.210 0.000 0.826 36 D CB -0.418 40.411 40.800 0.048 0.000 0.973 36 D HN -0.071 nan 8.370 nan 0.000 0.460 37 T N 0.089 114.626 114.554 -0.029 0.000 2.674 37 T HA -0.169 4.182 4.350 0.001 0.000 0.265 37 T C 1.622 176.352 174.700 0.051 0.000 1.039 37 T CA 0.725 62.856 62.100 0.052 0.000 1.150 37 T CB -0.537 68.357 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.174 122.031 119.950 -0.156 0.000 2.069 38 F HA -0.085 4.443 4.527 0.001 0.000 0.298 38 F C 2.540 178.323 175.800 -0.029 0.000 1.113 38 F CA 1.232 59.124 58.000 -0.179 0.000 1.214 38 F CB -0.748 37.960 39.000 -0.487 0.000 0.978 38 F HN 0.145 nan 8.300 nan 0.000 0.474 39 A N -1.019 121.915 122.820 0.191 0.000 1.972 39 A HA -0.238 4.083 4.320 0.001 0.000 0.219 39 A C 1.884 179.513 177.584 0.075 0.000 1.169 39 A CA 1.964 54.116 52.037 0.191 0.000 0.635 39 A CB -1.409 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 4.590 4.556 0.001 0.000 0.277 40 H C 0.047 175.359 175.328 -0.027 0.000 0.999 40 H CA 0.349 56.401 56.048 0.007 0.000 1.256 40 H CB 0.101 29.874 29.762 0.019 0.000 1.402 40 H HN 0.324 nan 8.280 nan 0.000 0.566 41 T N 3.360 117.929 114.554 0.025 0.000 2.779 41 T HA 0.101 4.451 4.350 0.001 0.000 0.296 41 T C -2.341 172.306 174.700 -0.090 0.000 0.938 41 T CA -1.391 60.672 62.100 -0.062 0.000 1.119 41 T CB 1.133 69.903 68.868 -0.165 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.188 nan 4.420 nan 0.000 0.261 42 P C 1.090 178.350 177.300 -0.067 0.000 1.183 42 P CA 0.883 63.961 63.100 -0.037 0.000 0.761 42 P CB 0.268 31.956 31.700 -0.020 0.000 0.785 43 G N 2.864 111.632 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 43 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 43 G C 1.257 176.095 174.900 -0.102 0.000 0.982 43 G CA 0.009 45.076 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.330 119.942 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.663 4.320 0.001 0.000 0.202 44 K C 1.101 177.612 176.600 -0.149 0.000 1.052 44 K CA 0.946 56.975 56.287 -0.429 0.000 0.961 44 K CB 0.206 32.019 32.500 -1.145 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.760 121.668 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.332 4.120 0.001 0.000 0.309 45 V C 0.008 176.164 176.094 0.104 0.000 1.052 45 V CA -1.329 61.066 62.300 0.157 0.000 0.908 45 V CB 2.182 34.192 31.823 0.311 0.000 1.001 45 V HN 0.057 nan 8.190 nan 0.000 0.431 46 K N 3.754 124.211 120.400 0.095 0.000 2.472 46 K HA -0.010 4.311 4.320 0.001 0.000 0.280 46 K C 0.816 177.459 176.600 0.071 0.000 1.028 46 K CA 0.593 56.920 56.287 0.067 0.000 1.045 46 K CB -0.034 32.495 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.455 121.194 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 4.740 0.001 0.000 0.240 47 N C 0.502 176.059 175.510 0.079 0.000 0.953 47 N CA 1.430 54.520 53.050 0.068 0.000 0.950 47 N CB -1.370 37.163 38.487 0.077 0.000 1.102 47 N HN 0.999 nan 8.380 nan 0.000 0.593 48 G N 0.006 108.858 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.698 3.960 0.001 0.000 0.235 48 G HA3 -0.262 3.698 3.960 0.001 0.000 0.235 48 G C -0.381 174.603 174.900 0.140 0.000 1.018 48 G CA 0.394 45.552 45.100 0.096 0.000 0.728 48 G HN 0.474 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.166 120.400 0.186 0.000 2.357 49 D HA 0.513 5.154 4.640 0.001 0.000 0.242 49 D C 0.763 177.237 176.300 0.290 0.000 1.153 49 D CA 0.716 54.874 54.000 0.263 0.000 0.918 49 D CB 0.851 41.813 40.800 0.270 0.000 1.181 49 D HN 0.725 nan 8.370 nan 0.000 0.435 50 N N -2.682 116.073 118.700 0.092 0.000 2.708 50 N HA 0.394 5.134 4.740 0.001 0.000 0.257 50 N C 0.030 175.084 175.510 -0.760 0.000 1.373 50 N CA -1.075 51.770 53.050 -0.341 0.000 0.843 50 N CB 0.813 39.221 38.487 -0.132 0.000 1.503 50 N HN 0.202 nan 8.380 nan 0.000 0.504 51 G N -0.404 107.677 108.800 -1.199 0.000 3.379 51 G HA2 -0.025 3.936 3.960 0.001 0.000 0.253 51 G HA3 -0.025 3.936 3.960 0.001 0.000 0.253 51 G C 0.169 174.635 174.900 -0.723 0.000 1.262 51 G CA -0.308 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 0.229 118.637 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 0.001 0.000 0.191 52 N C 2.102 177.553 175.510 -0.097 0.000 1.031 52 N CA 1.379 54.199 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 -0.853 118.993 119.914 -0.114 0.000 3.013 53 V HA 0.383 4.503 4.120 0.001 0.000 0.238 53 V C 1.317 177.356 176.094 -0.092 0.000 1.161 53 V CA 0.678 62.940 62.300 -0.063 0.000 1.170 53 V CB -0.481 31.320 31.823 -0.035 0.000 0.917 53 V HN 0.406 nan 8.190 nan 0.000 0.478 54 A N 0.184 122.950 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.924 4.320 0.001 0.000 0.326 54 A C 1.481 179.079 177.584 0.025 0.000 1.825 54 A CA 2.138 54.176 52.037 0.001 0.000 0.710 54 A CB -2.032 16.910 19.000 -0.096 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.414 118.904 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.001 0.000 0.279 55 C C 0.981 175.967 174.990 -0.005 0.000 1.276 55 C CA 0.963 59.995 59.018 0.024 0.000 1.697 55 C CB -0.579 27.176 27.740 0.026 0.000 2.032 55 C HN 1.068 nan 8.230 nan 0.000 0.636 56 D N 0.581 120.968 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.472 4.640 0.001 0.000 0.225 56 D C 1.159 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.960 54.942 54.000 -0.029 0.000 0.805 56 D CB -1.221 39.600 40.800 0.035 0.000 1.098 56 D HN 0.384 nan 8.370 nan 0.000 0.426 57 S N -1.234 114.462 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.306 4.470 0.001 0.000 0.238 57 S C 1.339 175.971 174.600 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 0.602 nan 8.310 nan 0.000 0.514 58 Y N 1.664 121.791 120.300 -0.289 0.000 2.293 58 Y HA -0.126 4.424 4.550 0.001 0.000 0.291 58 Y C 1.671 177.376 175.900 -0.324 0.000 1.137 58 Y CA 1.538 59.261 58.100 -0.629 0.000 1.202 58 Y CB -0.198 37.764 38.460 -0.831 0.000 0.990 58 Y HN 0.468 nan 8.280 nan 0.000 0.537 59 H N -1.379 117.671 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 0.001 0.000 0.279 59 H C 0.325 175.636 175.328 -0.028 0.000 1.042 59 H CA -0.131 55.885 56.048 -0.054 0.000 1.177 59 H CB 0.401 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 0.586 121.133 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 0.001 0.000 0.362 60 R C 0.389 176.703 176.300 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 31.131 30.300 0.029 0.000 1.361 60 R HN 0.057 nan 8.270 nan 0.000 0.598 61 V N 0.700 120.631 119.914 0.029 0.000 2.287 61 V HA -0.277 3.844 4.120 0.001 0.000 0.248 61 V C 1.681 177.742 176.094 -0.056 0.000 1.053 61 V CA 1.979 64.268 62.300 -0.019 0.000 1.027 61 V CB -0.097 31.693 31.823 -0.054 0.000 0.646 61 V HN 0.388 nan 8.190 nan 0.000 0.447 62 E N 0.084 120.258 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.108 4.350 0.001 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.571 57.942 56.400 -0.047 0.000 0.801 62 E CB -0.298 29.382 29.700 -0.034 0.000 0.743 62 E HN 0.718 nan 8.360 nan 0.000 0.453 63 E N 0.339 120.514 120.200 -0.043 0.000 2.072 63 E HA -0.209 4.141 4.350 0.001 0.000 0.191 63 E C 1.221 177.780 176.600 -0.069 0.000 0.985 63 E CA 1.261 57.631 56.400 -0.050 0.000 0.801 63 E CB 0.078 29.754 29.700 -0.040 0.000 0.750 63 E HN 0.149 nan 8.360 nan 0.000 0.452 64 D N -0.135 120.219 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 4.640 0.001 0.000 0.193 64 D C 2.012 178.206 176.300 -0.177 0.000 0.994 64 D CA 1.331 55.260 54.000 -0.120 0.000 0.828 64 D CB -0.313 40.419 40.800 -0.114 0.000 0.963 64 D HN 0.082 nan 8.370 nan 0.000 0.450 65 V N 0.570 120.382 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.879 4.120 0.001 0.000 0.250 65 V C 2.397 178.427 176.094 -0.108 0.000 1.061 65 V CA 1.454 63.652 62.300 -0.170 0.000 1.064 65 V CB -0.502 31.241 31.823 -0.133 0.000 0.670 65 V HN 0.126 nan 8.190 nan 0.000 0.461 66 Q N 0.214 119.969 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.806 57.585 55.803 -0.040 0.000 0.844 66 Q CB -0.462 28.254 28.738 -0.037 0.000 0.898 66 Q HN 0.619 nan 8.270 nan 0.000 0.426 67 L N -0.459 120.750 121.223 -0.022 0.000 2.046 67 L HA -0.185 4.156 4.340 0.001 0.000 0.208 67 L C 2.298 179.247 176.870 0.131 0.000 1.077 67 L CA 0.942 55.818 54.840 0.059 0.000 0.747 67 L CB -0.468 41.591 42.059 -0.000 0.000 0.896 67 L HN 0.274 nan 8.230 nan 0.000 0.432 68 L N 0.105 121.312 121.223 -0.026 0.000 2.046 68 L HA -0.219 4.121 4.340 0.001 0.000 0.208 68 L C 2.692 179.539 176.870 -0.038 0.000 1.077 68 L CA 1.581 56.376 54.840 -0.075 0.000 0.747 68 L CB -0.522 41.396 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.162 119.221 120.400 -0.028 0.000 2.228 69 K HA -0.083 4.237 4.320 0.001 0.000 0.202 69 K C 1.227 177.831 176.600 0.006 0.000 1.051 69 K CA 1.089 57.365 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 0.162 nan 8.250 nan 0.000 0.458 70 D N 1.331 121.773 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 0.001 0.000 0.201 70 D C 1.760 178.101 176.300 0.068 0.000 0.972 70 D CA 0.685 54.771 54.000 0.143 0.000 0.835 70 D CB -0.020 40.950 40.800 0.284 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.141 121.339 121.223 -0.042 0.000 2.291 71 L HA 0.105 4.446 4.340 0.001 0.000 0.214 71 L C 1.439 178.116 176.870 -0.322 0.000 1.120 71 L CA 1.538 56.116 54.840 -0.437 0.000 0.799 71 L CB -0.389 41.404 42.059 -0.443 0.000 0.925 71 L HN 0.231 nan 8.230 nan 0.000 0.446 72 G N -1.065 107.630 108.800 -0.175 0.000 2.136 72 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 72 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 72 G C 0.389 175.205 174.900 -0.141 0.000 0.989 72 G CA 0.263 45.268 45.100 -0.159 0.000 0.682 72 G HN 0.259 nan 8.290 nan 0.000 0.522 73 V N 0.630 120.479 119.914 -0.108 0.000 2.673 73 V HA 0.232 4.352 4.120 0.001 0.000 0.303 73 V C 1.513 177.629 176.094 0.036 0.000 1.046 73 V CA 0.717 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 0.001 0.000 0.195 74 K C -0.202 176.453 176.600 0.092 0.000 1.045 74 K CA 0.555 56.894 56.287 0.086 0.000 1.004 74 K CB 0.640 33.205 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.064 121.051 119.914 0.122 0.000 2.841 75 V HA 0.283 4.404 4.120 0.001 0.000 0.310 75 V C -1.634 174.603 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.163 34.040 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.318 124.691 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.183 4.550 0.001 0.000 0.329 76 Y C -0.227 175.822 175.900 0.249 0.000 0.973 76 Y CA -1.152 57.041 58.100 0.155 0.000 1.162 76 Y CB 1.363 39.906 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.089 127.470 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 0.001 0.000 0.326 77 R C -1.605 174.444 176.300 -0.418 0.000 0.986 77 R CA -0.347 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 0.545 120.221 119.950 -0.457 0.000 2.675 78 F HA 0.667 5.194 4.527 0.001 0.000 0.324 78 F C -0.983 174.753 175.800 -0.106 0.000 1.106 78 F CA -1.165 56.636 58.000 -0.331 0.000 0.970 78 F CB 1.278 40.050 39.000 -0.380 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.269 117.004 115.700 0.058 0.000 2.600 79 S HA 0.780 5.250 4.470 0.001 0.000 0.300 79 S C -1.183 173.485 174.600 0.114 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.658 64.914 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.407 122.977 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.491 4.170 0.001 0.000 0.293 80 I C 0.633 176.863 176.117 0.187 0.000 0.992 80 I CA -0.276 60.935 61.300 -0.149 0.000 1.268 80 I CB 1.324 39.210 38.000 -0.191 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.580 122.477 115.700 0.328 0.000 2.423 81 S HA 0.021 4.491 4.470 0.001 0.000 0.302 81 S C 0.948 175.788 174.600 0.400 0.000 1.143 81 S CA -0.436 58.005 58.200 0.402 0.000 1.080 81 S CB -0.056 63.412 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.037 128.382 121.300 0.074 0.000 2.302 82 W HA -0.054 4.606 4.660 0.001 0.000 0.320 82 W C -1.703 174.775 176.519 -0.068 0.000 1.241 82 W CA 1.194 58.395 57.345 -0.239 0.000 1.264 82 W CB -1.921 27.287 29.460 -0.421 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.128 nan 4.420 nan 0.000 0.225 83 P C 1.620 179.017 177.300 0.162 0.000 1.148 83 P CA 1.916 65.076 63.100 0.100 0.000 0.779 83 P CB -0.309 31.432 31.700 0.068 0.000 0.780 84 R N 0.083 120.734 120.500 0.252 0.000 2.200 84 R HA -0.017 4.323 4.340 0.001 0.000 0.208 84 R C 1.620 178.105 176.300 0.308 0.000 1.033 84 R CA 1.065 57.321 56.100 0.259 0.000 1.000 84 R CB -0.081 30.421 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.695 117.435 119.914 0.360 0.000 3.263 85 V HA 0.292 4.413 4.120 0.001 0.000 0.248 85 V C 0.696 176.958 176.094 0.280 0.000 1.145 85 V CA 0.329 62.837 62.300 0.348 0.000 1.107 85 V CB 0.369 32.436 31.823 0.407 0.000 0.797 85 V HN -0.008 nan 8.190 nan 0.000 0.467 86 L N 0.992 122.386 121.223 0.285 0.000 2.514 86 L HA 0.439 4.780 4.340 0.001 0.000 0.257 86 L C -2.084 174.855 176.870 0.115 0.000 1.101 86 L CA -1.327 53.647 54.840 0.223 0.000 0.911 86 L CB 2.162 44.422 42.059 0.335 0.000 1.162 86 L HN 0.006 nan 8.230 nan 0.000 0.477 87 P HA -0.204 nan 4.420 nan 0.000 0.217 87 P C 0.893 178.169 177.300 -0.041 0.000 1.148 87 P CA 1.276 64.389 63.100 0.022 0.000 0.834 87 P CB 0.248 31.966 31.700 0.030 0.000 0.783 88 Q N -2.372 117.404 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.603 4.340 0.001 0.000 0.204 88 Q C 1.629 177.538 176.000 -0.151 0.000 0.872 88 Q CA 0.740 56.494 55.803 -0.081 0.000 0.951 88 Q CB -0.045 28.670 28.738 -0.039 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.887 109.570 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.685 3.960 0.001 0.000 0.247 89 G HA3 -0.276 3.685 3.960 0.001 0.000 0.247 89 G C 0.453 175.413 174.900 0.100 0.000 1.012 89 G CA 0.810 45.704 45.100 -0.343 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.837 112.757 114.554 0.066 0.000 2.853 90 T HA 0.692 5.043 4.350 0.001 0.000 0.311 90 T C 0.896 175.640 174.700 0.073 0.000 1.307 90 T CA 1.664 63.831 62.100 0.112 0.000 1.019 90 T CB 0.988 69.903 68.868 0.078 0.000 1.264 90 T HN 2.267 nan 8.240 nan 0.000 0.497 91 G N 2.384 111.230 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.780 3.960 0.001 0.000 0.264 91 G HA3 -0.180 3.780 3.960 0.001 0.000 0.264 91 G C 0.004 174.943 174.900 0.065 0.000 1.263 91 G CA 0.326 45.460 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.611 120.844 120.200 0.055 0.000 2.585 92 E HA 0.315 4.665 4.350 0.001 0.000 0.252 92 E C 0.163 176.814 176.600 0.084 0.000 0.981 92 E CA -0.095 56.341 56.400 0.060 0.000 0.943 92 E CB 0.292 30.020 29.700 0.047 0.000 0.923 92 E HN 0.450 nan 8.360 nan 0.000 0.486 93 V N 5.392 125.360 119.914 0.090 0.000 2.406 93 V HA 0.039 4.160 4.120 0.001 0.000 0.272 93 V C 0.316 176.481 176.094 0.118 0.000 1.043 93 V CA -0.634 61.736 62.300 0.117 0.000 0.915 93 V CB 1.113 33.004 31.823 0.114 0.000 0.988 93 V HN 0.609 nan 8.190 nan 0.000 0.466 94 N N 4.174 122.959 118.700 0.142 0.000 2.482 94 N HA 0.140 4.880 4.740 0.001 0.000 0.242 94 N C 1.151 176.761 175.510 0.166 0.000 1.100 94 N CA -0.036 53.096 53.050 0.138 0.000 0.946 94 N CB 0.229 38.800 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.950 123.534 120.500 0.139 0.000 2.152 95 R HA -0.118 4.223 4.340 0.001 0.000 0.232 95 R C 1.440 177.839 176.300 0.164 0.000 1.117 95 R CA 1.458 57.646 56.100 0.147 0.000 0.981 95 R CB -0.065 30.297 30.300 0.102 0.000 0.870 95 R HN 0.624 nan 8.270 nan 0.000 0.451 96 A N 0.065 122.976 122.820 0.152 0.000 1.933 96 A HA -0.082 4.239 4.320 0.001 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.695 53.831 52.037 0.166 0.000 0.628 96 A CB -0.987 18.101 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.255 108.698 108.800 0.254 0.000 2.404 97 G HA2 -0.122 3.839 3.960 0.001 0.000 0.215 97 G HA3 -0.122 3.839 3.960 0.001 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.921 46.216 45.100 0.324 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.569 122.036 121.223 0.406 0.000 2.127 98 L HA -0.079 4.261 4.340 0.001 0.000 0.211 98 L C 2.461 179.607 176.870 0.460 0.000 1.089 98 L CA 0.987 56.118 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 -0.859 119.723 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 0.001 0.000 0.197 99 D C 1.855 178.254 176.300 0.165 0.000 0.987 99 D CA 1.276 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 0.001 0.000 0.284 100 Y C 2.023 177.800 175.900 -0.205 0.000 1.143 100 Y CA 1.539 59.496 58.100 -0.239 0.000 1.135 100 Y CB -0.764 37.448 38.460 -0.413 0.000 0.980 100 Y HN -0.044 nan 8.280 nan 0.000 0.499 101 Y N -0.418 119.853 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.323 4.550 0.001 0.000 0.290 101 Y C 2.824 178.619 175.900 -0.175 0.000 1.145 101 Y CA 1.715 59.708 58.100 -0.179 0.000 1.203 101 Y CB -0.918 37.582 38.460 0.066 0.000 0.984 101 Y HN 0.317 nan 8.280 nan 0.000 0.533 102 H N -0.526 118.594 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 0.001 0.000 0.301 102 H C 2.394 177.701 175.328 -0.035 0.000 1.082 102 H CA 1.525 57.605 56.048 0.053 0.000 1.342 102 H CB 0.003 29.809 29.762 0.074 0.000 1.389 102 H HN 0.269 nan 8.280 nan 0.000 0.511 103 R N 0.520 121.033 120.500 0.022 0.000 2.081 103 R HA -0.125 4.216 4.340 0.001 0.000 0.235 103 R C 2.349 178.559 176.300 -0.149 0.000 1.131 103 R CA 1.011 57.074 56.100 -0.061 0.000 0.960 103 R CB -0.194 30.055 30.300 -0.083 0.000 0.856 103 R HN 0.131 nan 8.270 nan 0.000 0.436 104 L N 0.376 121.420 121.223 -0.299 0.000 1.994 104 L HA -0.122 4.218 4.340 0.001 0.000 0.208 104 L C 2.066 178.797 176.870 -0.233 0.000 1.071 104 L CA 1.625 56.252 54.840 -0.355 0.000 0.745 104 L CB -0.566 41.128 42.059 -0.607 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.210 120.018 119.914 -0.178 0.000 2.392 105 V HA -0.305 3.815 4.120 0.001 0.000 0.249 105 V C 2.317 178.395 176.094 -0.026 0.000 1.059 105 V CA 1.980 64.238 62.300 -0.070 0.000 1.051 105 V CB -0.913 30.908 31.823 -0.003 0.000 0.658 105 V HN 0.486 nan 8.190 nan 0.000 0.455 106 D N -0.447 119.945 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.505 4.640 0.001 0.000 0.197 106 D C 2.306 178.595 176.300 -0.019 0.000 0.987 106 D CA 0.989 54.992 54.000 0.006 0.000 0.829 106 D CB -0.152 40.661 40.800 0.022 0.000 0.961 106 D HN 0.405 nan 8.370 nan 0.000 0.460 107 E N 0.522 120.692 120.200 -0.049 0.000 2.077 107 E HA -0.091 4.260 4.350 0.001 0.000 0.193 107 E C 2.541 179.110 176.600 -0.052 0.000 0.989 107 E CA 0.233 56.599 56.400 -0.057 0.000 0.800 107 E CB -0.260 29.389 29.700 -0.086 0.000 0.746 107 E HN 0.350 nan 8.360 nan 0.000 0.452 108 L N 0.189 121.378 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 0.001 0.000 0.212 108 L C 2.544 179.412 176.870 -0.004 0.000 1.071 108 L CA 0.856 55.679 54.840 -0.029 0.000 0.751 108 L CB -0.585 41.478 42.059 0.007 0.000 0.889 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 L N 0.106 121.332 121.223 0.004 0.000 2.042 109 L HA -0.199 4.141 4.340 0.001 0.000 0.210 109 L C 2.732 179.605 176.870 0.006 0.000 1.076 109 L CA 2.033 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 -1.128 121.691 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 0.001 0.000 0.220 110 A C 1.779 179.359 177.584 -0.007 0.000 1.159 110 A CA 1.494 53.529 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.547 19.000 -0.010 0.000 0.800 110 A HN 0.557 nan 8.150 nan 0.000 0.453 111 N N -0.914 117.780 118.700 -0.011 0.000 2.238 111 N HA 0.197 4.937 4.740 0.001 0.000 0.222 111 N C 0.806 176.313 175.510 -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 1.592 110.394 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 112 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 112 G C -0.040 174.872 174.900 0.020 0.000 1.025 112 G CA -0.032 45.075 45.100 0.012 0.000 0.769 112 G HN 0.352 nan 8.290 nan 0.000 0.507 113 I N 0.513 121.096 120.570 0.023 0.000 2.339 113 I HA 0.292 4.463 4.170 0.001 0.000 0.290 113 I C 0.595 176.751 176.117 0.065 0.000 0.994 113 I CA -0.683 60.645 61.300 0.046 0.000 1.191 113 I CB 1.596 39.620 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.644 128.884 120.200 0.068 0.000 2.257 114 E HA 0.242 4.592 4.350 0.001 0.000 0.278 114 E C -2.372 174.281 176.600 0.088 0.000 1.049 114 E CA -1.697 54.730 56.400 0.045 0.000 0.876 114 E CB 0.844 30.548 29.700 0.006 0.000 1.035 114 E HN 0.247 nan 8.360 nan 0.000 0.419 115 P HA 0.080 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.999 177.300 -0.081 0.000 1.235 115 P CA -0.014 63.178 63.100 0.152 0.000 0.772 115 P CB 0.289 32.081 31.700 0.154 0.000 0.871 116 F N 3.863 123.675 119.950 -0.231 0.000 2.443 116 F HA 0.311 4.839 4.527 0.001 0.000 0.369 116 F C -0.344 175.043 175.800 -0.688 0.000 1.090 116 F CA -0.986 56.764 58.000 -0.417 0.000 1.129 116 F CB 0.320 39.118 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.674 122.519 119.300 -0.758 0.000 2.514 117 C HA 0.626 5.086 4.460 0.001 0.000 0.392 117 C C 0.317 175.052 174.990 -0.424 0.000 1.294 117 C CA 0.149 58.566 59.018 -1.002 0.000 1.957 117 C CB -0.405 26.554 27.740 -1.302 0.000 2.541 117 C HN 0.828 nan 8.230 nan 0.000 0.569 118 T N 7.988 122.336 114.554 -0.344 0.000 2.788 118 T HA 0.264 4.614 4.350 0.001 0.000 0.296 118 T C 1.239 175.950 174.700 0.018 0.000 1.009 118 T CA -0.357 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.065 69.946 68.868 0.021 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.927 123.213 121.223 0.106 0.000 1.994 119 L HA 0.013 4.354 4.340 0.001 0.000 0.208 119 L C 0.455 177.539 176.870 0.356 0.000 1.071 119 L CA 1.381 56.285 54.840 0.107 0.000 0.745 119 L CB -0.109 41.917 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.979 119.426 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.844 4.550 0.001 0.000 0.331 120 Y C -0.380 175.674 175.900 0.257 0.000 0.962 120 Y CA -0.903 57.374 58.100 0.294 0.000 1.167 120 Y CB 0.866 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 6.533 125.427 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 0.001 0.000 0.234 121 H C -0.810 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.341 55.442 56.048 -0.442 0.000 1.198 121 H CB -0.042 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 -0.225 120.694 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 0.000 0.000 0.241 122 W C -0.056 176.467 176.519 0.006 0.000 0.979 122 W CA 0.998 58.180 57.345 -0.273 0.000 0.421 122 W CB -2.262 27.114 29.460 -0.140 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.162 121.631 120.400 0.114 0.000 2.934 123 D HA 0.379 5.020 4.640 0.001 0.000 0.237 123 D C 0.357 176.850 176.300 0.322 0.000 1.158 123 D CA -0.240 53.928 54.000 0.280 0.000 0.971 123 D CB -0.551 40.410 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.640 122.136 121.223 0.455 0.000 2.499 124 L HA 0.266 4.607 4.340 0.001 0.000 0.273 124 L C -2.391 174.453 176.870 -0.043 0.000 1.195 124 L CA -1.527 53.518 54.840 0.342 0.000 0.882 124 L CB 0.305 42.579 42.059 0.358 0.000 1.133 124 L HN -0.002 nan 8.230 nan 0.000 0.483 125 P HA 0.010 nan 4.420 nan 0.000 0.264 125 P C -0.243 176.911 177.300 -0.242 0.000 1.193 125 P CA 0.047 62.947 63.100 -0.334 0.000 0.763 125 P CB 0.714 32.052 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 -0.230 4.111 4.340 0.001 0.000 0.207 126 Q C 1.912 177.839 176.000 -0.122 0.000 0.984 126 Q CA 2.408 58.152 55.803 -0.097 0.000 0.869 126 Q CB -1.096 27.618 28.738 -0.040 0.000 0.906 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 A N -0.031 122.704 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.153 4.320 0.001 0.000 0.218 127 A C 2.068 179.552 177.584 -0.167 0.000 1.181 127 A CA 1.614 53.570 52.037 -0.134 0.000 0.627 127 A CB -0.733 18.189 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.378 119.693 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.188 4.340 0.001 0.000 0.208 128 L C 2.767 179.495 176.870 -0.238 0.000 1.095 128 L CA 1.390 56.057 54.840 -0.289 0.000 0.770 128 L CB -0.429 41.346 42.059 -0.474 0.000 0.914 128 L HN 0.448 nan 8.230 nan 0.000 0.439 129 Q N 0.517 120.193 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 129 Q C 1.639 177.578 176.000 -0.101 0.000 0.970 129 Q CA 1.609 57.326 55.803 -0.143 0.000 0.855 129 Q CB -0.115 28.558 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.034 120.309 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.503 4.640 0.001 0.000 0.208 130 D C 0.903 177.163 176.300 -0.066 0.000 0.971 130 D CA 0.899 54.858 54.000 -0.067 0.000 0.867 130 D CB 0.034 40.798 40.800 -0.060 0.000 0.929 130 D HN 0.508 nan 8.370 nan 0.000 0.492 131 Q N -0.797 118.951 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.639 4.340 0.001 0.000 0.201 131 Q C 0.986 176.942 176.000 -0.073 0.000 0.910 131 Q CA 0.309 56.066 55.803 -0.077 0.000 0.946 131 Q CB 1.000 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 -0.644 108.114 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.787 3.960 0.001 0.000 0.206 132 G HA3 -0.173 3.787 3.960 0.001 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.379 44.692 45.100 -0.049 0.000 0.645 132 G HN 0.701 nan 8.290 nan 0.000 0.498 133 G N -0.429 108.295 108.800 -0.126 0.000 2.564 133 G HA2 -0.297 3.664 3.960 0.001 0.000 0.273 133 G HA3 -0.297 3.664 3.960 0.001 0.000 0.273 133 G C 0.769 175.563 174.900 -0.176 0.000 1.242 133 G CA 0.833 45.818 45.100 -0.193 0.000 0.951 133 G HN 1.063 nan 8.290 nan 0.000 0.564 134 W N 1.578 122.876 121.300 -0.005 0.000 2.848 134 W HA 0.271 4.931 4.660 0.001 0.000 0.241 134 W C 2.486 179.087 176.519 0.137 0.000 1.289 134 W CA 0.554 57.917 57.345 0.031 0.000 1.396 134 W CB -0.158 29.279 29.460 -0.038 0.000 1.138 134 W HN 0.728 nan 8.180 nan 0.000 0.677 135 G N -0.896 108.050 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.879 3.960 0.001 0.000 0.214 135 G HA3 -0.082 3.879 3.960 0.001 0.000 0.214 135 G C 0.536 175.594 174.900 0.264 0.000 1.138 135 G CA 0.236 45.474 45.100 0.230 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.758 115.003 115.700 0.103 0.000 2.525 136 S HA 0.404 4.875 4.470 0.001 0.000 0.290 136 S C 1.311 175.776 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.464 58.200 -0.040 0.000 1.072 136 S CB 1.320 64.486 63.200 -0.058 0.000 1.027 136 S HN 0.288 nan 8.310 nan 0.000 0.500 137 R N 3.027 123.324 120.500 -0.338 0.000 2.237 137 R HA 0.058 4.399 4.340 0.001 0.000 0.219 137 R C 1.577 177.780 176.300 -0.161 0.000 1.080 137 R CA 0.968 56.841 56.100 -0.378 0.000 0.995 137 R CB -0.338 29.808 30.300 -0.258 0.000 0.875 137 R HN 0.695 nan 8.270 nan 0.000 0.462 138 I N 0.284 120.782 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 0.001 0.000 0.248 138 I C 1.760 177.834 176.117 -0.072 0.000 1.115 138 I CA 1.372 62.627 61.300 -0.075 0.000 1.392 138 I CB -0.423 37.533 38.000 -0.073 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.224 115.692 114.554 -0.143 0.000 2.881 139 T HA -0.069 4.282 4.350 0.001 0.000 0.270 139 T C 1.873 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.088 63.052 62.100 -0.227 0.000 1.131 139 T CB -0.229 68.288 68.868 -0.585 0.000 0.871 139 T HN 0.292 nan 8.240 nan 0.000 0.479 140 I N 1.433 122.039 120.570 0.060 0.000 2.226 140 I HA -0.170 4.000 4.170 0.001 0.000 0.245 140 I C 2.232 178.486 176.117 0.228 0.000 1.100 140 I CA 1.135 62.571 61.300 0.226 0.000 1.374 140 I CB -0.406 37.672 38.000 0.130 0.000 1.057 140 I HN 0.139 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 4.506 4.640 0.001 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.605 55.673 54.000 0.112 0.000 0.826 141 D CB -0.304 40.532 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.554 123.488 122.820 0.190 0.000 1.908 142 A HA -0.204 4.116 4.320 0.001 0.000 0.218 142 A C 2.122 179.989 177.584 0.471 0.000 1.181 142 A CA 1.194 53.419 52.037 0.314 0.000 0.627 142 A CB -1.052 18.111 19.000 0.271 0.000 0.818 142 A HN 0.252 nan 8.150 nan 0.000 0.445 143 F N 0.704 120.849 119.950 0.325 0.000 2.186 143 F HA 0.023 4.550 4.527 0.001 0.000 0.299 143 F C 2.486 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.977 59.038 58.000 0.102 0.000 1.307 143 F CB -0.298 38.899 39.000 0.329 0.000 1.019 143 F HN 0.246 nan 8.300 nan 0.000 0.489 144 A N -0.189 122.703 122.820 0.119 0.000 1.933 144 A HA -0.232 4.088 4.320 0.001 0.000 0.218 144 A C 2.227 179.721 177.584 -0.150 0.000 1.175 144 A CA 1.801 53.824 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 0.001 0.000 0.191 145 E C 1.879 178.401 176.600 -0.130 0.000 0.985 145 E CA 1.373 57.746 56.400 -0.046 0.000 0.801 145 E CB -0.349 29.386 29.700 0.059 0.000 0.750 145 E HN 0.674 nan 8.360 nan 0.000 0.452 146 Y N 1.044 121.128 120.300 -0.361 0.000 2.145 146 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 146 Y C 2.017 177.450 175.900 -0.778 0.000 1.145 146 Y CA 1.671 59.414 58.100 -0.594 0.000 1.148 146 Y CB -0.907 36.864 38.460 -1.148 0.000 0.981 146 Y HN 0.116 nan 8.280 nan 0.000 0.507 147 A N 0.312 122.394 122.820 -1.231 0.000 1.883 147 A HA -0.264 4.056 4.320 0.001 0.000 0.217 147 A C 2.306 179.055 177.584 -1.391 0.000 1.186 147 A CA 1.970 53.068 52.037 -1.567 0.000 0.624 147 A CB -1.096 17.104 19.000 -1.334 0.000 0.822 147 A HN 0.654 nan 8.150 nan 0.000 0.444 148 E N -0.633 119.130 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.124 4.350 0.001 0.000 0.194 148 E C 1.910 178.328 176.600 -0.302 0.000 0.994 148 E CA 1.437 57.616 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.372 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.515 121.556 121.223 -0.303 0.000 1.989 149 L HA -0.212 4.129 4.340 0.001 0.000 0.211 149 L C 2.207 178.974 176.870 -0.172 0.000 1.071 149 L CA 1.866 56.609 54.840 -0.161 0.000 0.749 149 L CB -0.454 41.560 42.059 -0.076 0.000 0.890 149 L HN 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.214 118.161 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.324 4.480 0.001 0.000 0.263 150 M C 2.339 178.564 176.300 -0.125 0.000 1.063 150 M CA 1.410 56.560 55.300 -0.250 0.000 1.110 150 M CB -1.440 30.901 32.600 -0.433 0.000 1.374 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 F N 1.141 120.824 119.950 -0.444 0.000 2.171 151 F HA -0.136 4.392 4.527 0.001 0.000 0.300 151 F C 2.334 178.006 175.800 -0.213 0.000 1.090 151 F CA 1.041 58.739 58.000 -0.502 0.000 1.293 151 F CB -1.128 37.560 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.350 120.077 120.400 0.044 0.000 2.116 152 K HA -0.098 4.222 4.320 0.001 0.000 0.203 152 K C 1.992 178.654 176.600 0.102 0.000 1.052 152 K CA 0.895 57.209 56.287 0.045 0.000 0.952 152 K CB -0.024 32.487 32.500 0.019 0.000 0.729 152 K HN 0.130 nan 8.250 nan 0.000 0.446 153 E N 0.896 121.177 120.200 0.134 0.000 2.008 153 E HA -0.081 4.269 4.350 0.001 0.000 0.191 153 E C 1.941 178.696 176.600 0.258 0.000 0.986 153 E CA 1.139 57.683 56.400 0.240 0.000 0.807 153 E CB 0.008 29.865 29.700 0.262 0.000 0.766 153 E HN 0.235 nan 8.360 nan 0.000 0.450 154 L N 0.110 121.463 121.223 0.217 0.000 2.607 154 L HA 0.211 4.552 4.340 0.001 0.000 0.228 154 L C 2.138 179.247 176.870 0.398 0.000 1.123 154 L CA 0.202 55.175 54.840 0.223 0.000 0.890 154 L CB -0.051 42.114 42.059 0.177 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.505 109.551 108.800 0.408 0.000 2.485 155 G HA2 -0.225 3.735 3.960 0.001 0.000 0.221 155 G HA3 -0.225 3.735 3.960 0.001 0.000 0.221 155 G C 1.507 176.537 174.900 0.217 0.000 1.115 155 G CA 0.839 46.153 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.042 108.853 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.010 3.960 0.001 0.000 0.214 156 G HA3 0.049 4.010 3.960 0.001 0.000 0.214 156 G C 1.698 176.661 174.900 0.104 0.000 1.138 156 G CA 0.689 45.850 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.737 119.740 120.400 0.128 0.000 2.350 157 K HA 0.319 4.640 4.320 0.001 0.000 0.196 157 K C 0.275 176.908 176.600 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 33.337 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.356 122.974 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 0.001 0.000 0.292 158 I C 0.404 176.559 176.117 0.063 0.000 0.991 158 I CA -0.383 60.866 61.300 -0.086 0.000 1.227 158 I CB 1.288 39.008 38.000 -0.467 0.000 1.366 158 I HN -0.095 nan 8.210 nan 0.000 0.466 159 K N 5.308 125.665 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.587 4.320 0.001 0.000 0.205 159 K C -0.344 176.198 176.600 -0.095 0.000 1.033 159 K CA 0.027 56.346 56.287 0.054 0.000 1.089 159 K CB 0.692 33.205 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.053 119.583 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.591 4.340 0.001 0.000 0.264 160 Q C -1.248 174.294 176.000 -0.762 0.000 1.007 160 Q CA -0.210 55.107 55.803 -0.811 0.000 0.727 160 Q CB 1.305 29.063 28.738 -1.633 0.000 1.256 160 Q HN 0.025 nan 8.270 nan 0.000 0.467 161 W N 3.105 124.267 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.302 4.660 0.001 0.000 0.335 161 W C -0.128 176.461 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.447 30.848 29.460 -0.098 0.000 1.416 161 W HN 0.371 nan 8.180 nan 0.000 0.505 162 I N 2.772 123.575 120.570 0.388 0.000 2.447 162 I HA 0.154 4.324 4.170 0.001 0.000 0.287 162 I C 1.211 177.472 176.117 0.240 0.000 1.023 162 I CA -0.472 61.023 61.300 0.325 0.000 1.083 162 I CB 2.299 40.505 38.000 0.343 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.247 117.930 114.554 0.214 0.000 2.643 163 T HA 0.061 4.411 4.350 0.001 0.000 0.256 163 T C 0.352 174.973 174.700 -0.132 0.000 1.061 163 T CA 1.132 63.319 62.100 0.145 0.000 1.163 163 T CB -0.100 68.996 68.868 0.379 0.000 0.865 163 T HN 0.215 nan 8.240 nan 0.000 0.407 164 F N 1.712 121.744 119.950 0.137 0.000 2.520 164 F HA 0.575 5.103 4.527 0.001 0.000 0.322 164 F C -0.058 175.759 175.800 0.029 0.000 1.103 164 F CA -1.441 56.611 58.000 0.086 0.000 0.926 164 F CB 1.609 40.538 39.000 -0.118 0.000 1.154 164 F HN 0.161 nan 8.300 nan 0.000 0.453 165 N N 1.684 120.495 118.700 0.185 0.000 2.424 165 N HA 0.274 5.014 4.740 0.001 0.000 0.271 165 N C -1.237 174.330 175.510 0.095 0.000 0.985 165 N CA -0.242 52.801 53.050 -0.012 0.000 0.921 165 N CB 0.549 38.828 38.487 -0.347 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.601 121.843 120.200 0.071 0.000 2.291 166 E HA -0.175 4.176 4.350 0.001 0.000 0.181 166 E C -1.936 174.678 176.600 0.024 0.000 1.480 166 E CA -0.181 56.287 56.400 0.114 0.000 0.674 166 E CB -0.683 29.183 29.700 0.277 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.208 177.300 -0.418 0.000 1.150 167 P CA 1.325 64.092 63.100 -0.555 0.000 0.843 167 P CB -0.015 30.898 31.700 -1.311 0.000 0.787 168 W N -0.440 120.646 121.300 -0.357 0.000 2.358 168 W HA -0.228 4.432 4.660 0.001 0.000 0.303 168 W C 2.122 178.500 176.519 -0.235 0.000 1.208 168 W CA 1.323 58.606 57.345 -0.104 0.000 1.274 168 W CB -0.966 28.395 29.460 -0.165 0.000 1.138 168 W HN -0.064 nan 8.180 nan 0.000 0.515 169 C N 1.000 120.198 119.300 -0.169 0.000 2.432 169 C HA -0.231 4.229 4.460 0.001 0.000 0.277 169 C C 2.879 177.347 174.990 -0.870 0.000 1.249 169 C CA 1.775 60.459 59.018 -0.556 0.000 1.725 169 C CB -1.486 25.912 27.740 -0.571 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.399 119.498 119.600 -0.835 0.000 2.394 170 M HA 0.091 4.572 4.480 0.001 0.000 0.264 170 M C 1.824 177.816 176.300 -0.514 0.000 1.073 170 M CA 2.028 56.914 55.300 -0.690 0.000 1.111 170 M CB -0.394 31.992 32.600 -0.358 0.000 1.401 170 M HN 0.236 nan 8.290 nan 0.000 0.448 171 A N 0.617 123.099 122.820 -0.563 0.000 1.941 171 A HA 0.259 4.580 4.320 0.001 0.000 0.214 171 A C 1.619 178.750 177.584 -0.755 0.000 1.368 171 A CA 0.339 52.014 52.037 -0.603 0.000 0.651 171 A CB -0.843 17.830 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.405 119.006 119.950 -0.897 0.000 2.128 172 F HA -0.010 4.517 4.527 0.001 0.000 0.295 172 F C 2.053 177.322 175.800 -0.885 0.000 1.100 172 F CA 1.263 58.690 58.000 -0.955 0.000 1.260 172 F CB -0.396 37.681 39.000 -1.540 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.709 119.861 121.223 -1.089 0.000 2.191 173 L HA -0.130 4.210 4.340 0.001 0.000 0.212 173 L C 2.087 178.651 176.870 -0.510 0.000 1.103 173 L CA 1.599 55.984 54.840 -0.758 0.000 0.769 173 L CB -0.747 40.826 42.059 -0.810 0.000 0.908 173 L HN -0.019 nan 8.230 nan 0.000 0.438 174 S N -0.693 114.703 115.700 -0.507 0.000 2.427 174 S HA 0.084 4.554 4.470 0.001 0.000 0.224 174 S C 1.476 175.900 174.600 -0.294 0.000 1.047 174 S CA 0.739 58.706 58.200 -0.387 0.000 0.953 174 S CB -0.108 62.851 63.200 -0.402 0.000 0.824 174 S HN 0.530 nan 8.310 nan 0.000 0.502 175 N N -0.395 118.130 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.895 4.740 0.001 0.000 0.195 175 N C 0.683 176.133 175.510 -0.100 0.000 1.123 175 N CA 0.262 53.191 53.050 -0.201 0.000 0.874 175 N CB 0.466 38.815 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.965 121.111 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.878 4.550 0.001 0.000 0.283 176 Y C 1.650 177.509 175.900 -0.068 0.000 1.140 176 Y CA 0.406 58.425 58.100 -0.136 0.000 1.261 176 Y CB -0.188 38.250 38.460 -0.037 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.397 120.647 121.223 -0.298 0.000 2.477 177 L HA 0.284 4.625 4.340 0.001 0.000 0.220 177 L C 1.643 178.409 176.870 -0.173 0.000 1.106 177 L CA 0.704 55.350 54.840 -0.324 0.000 0.851 177 L CB -0.406 41.504 42.059 -0.249 0.000 0.994 177 L HN 0.432 nan 8.230 nan 0.000 0.462 178 G N 0.363 109.076 108.800 -0.145 0.000 2.203 178 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 178 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 178 G C 0.725 175.630 174.900 0.008 0.000 1.012 178 G CA 0.527 45.586 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.922 118.969 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.274 4.120 0.001 0.000 0.247 179 V C 1.302 177.518 176.094 0.204 0.000 1.058 179 V CA 1.484 63.840 62.300 0.092 0.000 1.080 179 V CB -0.193 31.631 31.823 0.001 0.000 0.713 179 V HN 0.645 nan 8.190 nan 0.000 0.465 180 H N -1.151 117.738 119.070 -0.302 0.000 2.710 180 H HA 0.665 5.221 4.556 0.001 0.000 0.361 180 H C 0.154 174.730 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.029 56.048 -0.653 0.000 1.206 180 H CB 1.710 31.254 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.179 123.795 122.820 -2.006 0.000 2.531 181 A HA 0.044 4.364 4.320 0.001 0.000 0.236 181 A C -1.695 175.466 177.584 -0.706 0.000 1.062 181 A CA -0.873 50.196 52.037 -1.613 0.000 0.760 181 A CB -0.083 17.800 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 0.769 177.966 177.300 -0.171 0.000 1.151 182 P CA 1.560 64.497 63.100 -0.272 0.000 0.787 182 P CB 0.198 31.821 31.700 -0.129 0.000 0.788 183 G N -1.293 107.374 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.808 3.960 0.001 0.000 0.205 183 G HA3 -0.152 3.808 3.960 0.001 0.000 0.205 183 G C -0.266 174.625 174.900 -0.016 0.000 1.071 183 G CA -0.690 44.394 45.100 -0.027 0.000 0.788 183 G HN 0.185 nan 8.290 nan 0.000 0.491 184 N N 0.144 118.801 118.700 -0.071 0.000 2.482 184 N HA 0.576 5.316 4.740 0.001 0.000 0.279 184 N C 0.083 175.566 175.510 -0.044 0.000 1.182 184 N CA -0.175 52.847 53.050 -0.047 0.000 0.969 184 N CB 1.047 39.500 38.487 -0.056 0.000 1.201 184 N HN 0.298 nan 8.380 nan 0.000 0.523 185 K N 0.984 121.376 120.400 -0.012 0.000 2.687 185 K HA 0.224 4.544 4.320 0.001 0.000 0.197 185 K C -1.453 175.192 176.600 0.076 0.000 1.049 185 K CA -0.429 55.866 56.287 0.014 0.000 1.030 185 K CB 0.637 33.131 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.662 123.124 120.400 0.104 0.000 2.613 186 D HA 0.104 4.745 4.640 0.001 0.000 0.230 186 D C 0.450 176.746 176.300 -0.006 0.000 1.365 186 D CA -0.498 53.545 54.000 0.071 0.000 0.976 186 D CB 1.410 42.217 40.800 0.012 0.000 1.415 186 D HN 0.237 nan 8.370 nan 0.000 0.589 187 L N 2.729 123.890 121.223 -0.103 0.000 2.012 187 L HA -0.206 4.134 4.340 0.001 0.000 0.210 187 L C 2.057 178.600 176.870 -0.545 0.000 1.073 187 L CA 1.523 56.014 54.840 -0.581 0.000 0.748 187 L CB 0.052 41.502 42.059 -1.014 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.165 119.459 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 188 Q C 1.959 177.843 176.000 -0.194 0.000 0.982 188 Q CA 1.921 57.652 55.803 -0.120 0.000 0.850 188 Q CB -0.519 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 0.089 121.215 121.223 -0.163 0.000 2.046 189 L HA -0.034 4.306 4.340 0.001 0.000 0.208 189 L C 2.049 178.744 176.870 -0.292 0.000 1.077 189 L CA 2.315 57.056 54.840 -0.164 0.000 0.747 189 L CB -1.215 40.781 42.059 -0.105 0.000 0.896 189 L HN 0.239 nan 8.230 nan 0.000 0.432 190 A N -0.364 122.195 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.154 4.320 0.001 0.000 0.218 190 A C 2.269 179.318 177.584 -0.893 0.000 1.175 190 A CA 2.048 53.623 52.037 -0.770 0.000 0.628 190 A CB -0.828 17.542 19.000 -1.050 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.444 191 I N -0.351 119.804 120.570 -0.693 0.000 2.439 191 I HA -0.176 3.995 4.170 0.001 0.000 0.251 191 I C 1.678 177.634 176.117 -0.268 0.000 1.139 191 I CA 1.089 62.106 61.300 -0.471 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 0.765 120.989 120.400 -0.294 0.000 2.097 192 D HA -0.128 4.513 4.640 0.001 0.000 0.197 192 D C 2.402 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.143 54.938 54.000 -0.343 0.000 0.826 192 D CB -0.374 40.283 40.800 -0.238 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.011 120.756 119.914 -0.282 0.000 2.332 193 V HA -0.239 3.882 4.120 0.001 0.000 0.248 193 V C 2.491 178.439 176.094 -0.243 0.000 1.055 193 V CA 1.783 63.969 62.300 -0.190 0.000 1.038 193 V CB -0.599 31.089 31.823 -0.224 0.000 0.651 193 V HN 0.138 nan 8.190 nan 0.000 0.450 194 S N -1.078 114.506 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.197 4.470 0.001 0.000 0.226 194 S C 1.957 176.634 174.600 0.130 0.000 1.033 194 S CA 1.982 60.236 58.200 0.090 0.000 1.011 194 S CB -0.443 62.957 63.200 0.333 0.000 0.852 194 S HN 0.814 nan 8.310 nan 0.000 0.457 195 H N 0.852 119.909 119.070 -0.022 0.000 2.333 195 H HA -0.003 4.554 4.556 0.001 0.000 0.302 195 H C 1.899 177.251 175.328 0.039 0.000 1.075 195 H CA 1.948 58.018 56.048 0.036 0.000 1.348 195 H CB -0.462 29.296 29.762 -0.007 0.000 1.393 195 H HN 0.604 nan 8.280 nan 0.000 0.509 196 H N -0.689 118.350 119.070 -0.051 0.000 2.387 196 H HA -0.079 4.477 4.556 0.001 0.000 0.299 196 H C 2.188 177.428 175.328 -0.146 0.000 1.090 196 H CA 1.039 57.056 56.048 -0.051 0.000 1.332 196 H CB 0.092 29.954 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.559 120.446 121.223 -0.364 0.000 2.141 197 L HA -0.055 4.286 4.340 0.001 0.000 0.209 197 L C 1.937 178.363 176.870 -0.739 0.000 1.094 197 L CA 1.418 55.610 54.840 -1.080 0.000 0.763 197 L CB -0.749 40.276 42.059 -1.724 0.000 0.908 197 L HN 0.152 nan 8.230 nan 0.000 0.437 198 L N -0.563 120.439 121.223 -0.369 0.000 2.093 198 L HA -0.118 4.223 4.340 0.001 0.000 0.208 198 L C 2.579 179.421 176.870 -0.046 0.000 1.085 198 L CA 0.776 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 3.863 4.120 0.001 0.000 0.246 199 V C 2.728 178.869 176.094 0.080 0.000 1.047 199 V CA 1.712 63.984 62.300 -0.048 0.000 1.035 199 V CB -0.856 30.910 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.112 122.789 122.820 0.135 0.000 1.940 200 A HA -0.311 4.010 4.320 0.001 0.000 0.219 200 A C 2.109 179.934 177.584 0.402 0.000 1.176 200 A CA 2.398 54.629 52.037 0.323 0.000 0.631 200 A CB -0.835 18.398 19.000 0.389 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.446 201 H N -0.593 118.626 119.070 0.248 0.000 2.293 201 H HA 0.015 4.572 4.556 0.001 0.000 0.300 201 H C 2.132 177.563 175.328 0.172 0.000 1.082 201 H CA 2.136 58.364 56.048 0.300 0.000 1.308 201 H CB -0.706 29.169 29.762 0.189 0.000 1.375 201 H HN 0.280 nan 8.280 nan 0.000 0.495 202 G N 0.381 109.149 108.800 -0.053 0.000 2.440 202 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 202 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.809 45.829 45.100 -0.133 0.000 0.767 202 G HN 0.407 nan 8.290 nan 0.000 0.552 203 R N 0.423 120.940 120.500 0.028 0.000 2.096 203 R HA 0.051 4.392 4.340 0.001 0.000 0.235 203 R C 3.010 179.349 176.300 0.065 0.000 1.127 203 R CA 1.055 57.189 56.100 0.056 0.000 0.968 203 R CB -0.330 30.032 30.300 0.103 0.000 0.861 203 R HN 0.364 nan 8.270 nan 0.000 0.440 204 A N 0.669 123.555 122.820 0.110 0.000 1.930 204 A HA -0.091 4.229 4.320 0.001 0.000 0.217 204 A C 2.327 179.999 177.584 0.147 0.000 1.175 204 A CA 1.206 53.328 52.037 0.141 0.000 0.627 204 A CB -0.387 18.750 19.000 0.227 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.254 119.624 119.914 -0.060 0.000 2.358 205 V HA -0.219 3.901 4.120 0.001 0.000 0.246 205 V C 2.725 178.807 176.094 -0.020 0.000 1.047 205 V CA 2.440 64.666 62.300 -0.123 0.000 1.035 205 V CB -1.350 30.296 31.823 -0.296 0.000 0.658 205 V HN 0.591 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 4.186 4.350 0.001 0.000 0.267 206 T C 1.911 176.615 174.700 0.007 0.000 1.036 206 T CA 1.645 63.736 62.100 -0.015 0.000 1.148 206 T CB -0.343 68.515 68.868 -0.016 0.000 0.863 206 T HN 0.290 nan 8.240 nan 0.000 0.436 207 L N -0.197 121.057 121.223 0.051 0.000 2.042 207 L HA -0.064 4.277 4.340 0.001 0.000 0.210 207 L C 2.277 179.148 176.870 0.003 0.000 1.076 207 L CA 1.380 56.258 54.840 0.064 0.000 0.749 207 L CB -0.581 41.563 42.059 0.140 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.747 120.564 119.950 -0.223 0.000 2.126 208 F HA -0.243 4.284 4.527 0.001 0.000 0.299 208 F C 2.713 178.286 175.800 -0.379 0.000 1.096 208 F CA 1.479 59.097 58.000 -0.636 0.000 1.255 208 F CB -0.095 38.436 39.000 -0.782 0.000 0.997 208 F HN -0.064 nan 8.300 nan 0.000 0.479 209 R N 0.704 121.156 120.500 -0.080 0.000 2.062 209 R HA -0.100 4.240 4.340 0.001 0.000 0.229 209 R C 2.107 178.312 176.300 -0.158 0.000 1.128 209 R CA 1.682 57.718 56.100 -0.107 0.000 0.960 209 R CB -1.186 29.095 30.300 -0.030 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.911 121.039 120.200 -0.120 0.000 2.110 210 E HA -0.102 4.249 4.350 0.001 0.000 0.193 210 E C 1.941 178.459 176.600 -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 -0.029 121.078 121.223 -0.194 0.000 2.551 211 L HA 0.009 4.349 4.340 0.001 0.000 0.228 211 L C 1.570 178.286 176.870 -0.258 0.000 1.153 211 L CA 0.474 55.186 54.840 -0.214 0.000 0.851 211 L CB -0.552 41.359 42.059 -0.247 0.000 0.959 211 L HN 0.317 nan 8.230 nan 0.000 0.451 212 G N 1.519 110.147 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 0.001 0.000 0.263 212 G HA3 -0.324 3.636 3.960 0.001 0.000 0.263 212 G C 0.499 175.201 174.900 -0.330 0.000 0.989 212 G CA 0.532 45.476 45.100 -0.259 0.000 0.692 212 G HN 0.565 nan 8.290 nan 0.000 0.526 213 I N 0.553 120.804 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.655 4.170 0.001 0.000 0.284 213 I C 0.908 176.697 176.117 -0.547 0.000 1.134 213 I CA -0.164 60.810 61.300 -0.543 0.000 1.410 213 I CB 0.515 38.101 38.000 -0.689 0.000 1.392 213 I HN 0.275 nan 8.210 nan 0.000 0.545 214 S N 4.589 120.149 115.700 -0.234 0.000 2.579 214 S HA 0.730 5.201 4.470 0.001 0.000 0.275 214 S C 0.433 175.064 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.165 64.347 63.200 -0.031 0.000 0.892 214 S HN 1.550 nan 8.310 nan 0.000 0.529 215 G N 1.339 110.241 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.192 3.960 0.001 0.000 0.282 215 G HA3 0.231 4.192 3.960 0.001 0.000 0.282 215 G C -1.879 173.225 174.900 0.340 0.000 1.299 215 G CA -0.923 44.345 45.100 0.281 0.000 1.018 215 G HN 0.793 nan 8.290 nan 0.000 0.478 216 E N -0.998 119.355 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 0.001 0.000 0.266 216 E C -0.865 175.740 176.600 0.008 0.000 0.901 216 E CA -0.800 55.712 56.400 0.185 0.000 0.782 216 E CB 3.050 32.934 29.700 0.306 0.000 1.228 216 E HN 0.645 nan 8.360 nan 0.000 0.424 217 I N 0.723 121.186 120.570 -0.179 0.000 2.692 217 I HA 0.676 4.847 4.170 0.001 0.000 0.293 217 I C -0.842 174.937 176.117 -0.564 0.000 1.200 217 I CA -0.200 60.859 61.300 -0.401 0.000 1.036 217 I CB 1.678 39.089 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.339 114.714 108.800 -0.708 0.000 2.731 218 G HA2 0.575 4.535 3.960 0.001 0.000 0.309 218 G HA3 0.575 4.535 3.960 0.001 0.000 0.309 218 G C -2.168 172.563 174.900 -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 -0.459 119.980 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.875 4.170 0.001 0.000 0.298 219 I C -0.664 175.465 176.117 0.020 0.000 1.089 219 I CA -1.360 59.903 61.300 -0.062 0.000 1.041 219 I CB 2.267 40.129 38.000 -0.231 0.000 1.235 219 I HN 0.740 nan 8.210 nan 0.000 0.423 220 A N 7.742 130.602 122.820 0.066 0.000 2.644 220 A HA 0.698 5.019 4.320 0.001 0.000 0.343 220 A C -2.777 174.831 177.584 0.040 0.000 1.324 220 A CA -1.497 50.590 52.037 0.084 0.000 0.846 220 A CB -0.043 19.017 19.000 0.100 0.000 1.128 220 A HN 0.362 nan 8.150 nan 0.000 0.484 221 P HA 0.201 nan 4.420 nan 0.000 0.277 221 P C -0.299 177.048 177.300 0.077 0.000 1.240 221 P CA -0.445 62.680 63.100 0.041 0.000 0.798 221 P CB 0.807 32.557 31.700 0.084 0.000 0.979 222 N N 0.101 118.848 118.700 0.079 0.000 2.920 222 N HA 0.032 4.773 4.740 0.001 0.000 0.310 222 N C -0.835 174.708 175.510 0.056 0.000 1.384 222 N CA -0.232 52.868 53.050 0.082 0.000 1.083 222 N CB -0.861 37.675 38.487 0.080 0.000 1.389 222 N HN 0.095 nan 8.380 nan 0.000 0.521 223 T N 0.911 115.533 114.554 0.113 0.000 2.642 223 T HA -0.043 4.307 4.350 0.001 0.000 0.258 223 T C 0.299 175.088 174.700 0.148 0.000 1.022 223 T CA 0.489 62.673 62.100 0.141 0.000 1.266 223 T CB -0.354 68.644 68.868 0.217 0.000 0.987 223 T HN 0.261 nan 8.240 nan 0.000 0.518 224 S N 3.981 119.689 115.700 0.014 0.000 2.533 224 S HA 0.124 4.594 4.470 0.001 0.000 0.282 224 S C -0.127 174.578 174.600 0.175 0.000 1.304 224 S CA -0.699 57.503 58.200 0.004 0.000 1.063 224 S CB 0.504 63.580 63.200 -0.206 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.959 123.266 121.300 0.012 0.000 2.512 225 W HA 0.606 5.266 4.660 0.000 0.000 0.335 225 W C -0.555 175.944 176.519 -0.033 0.000 1.088 225 W CA -0.934 56.423 57.345 0.021 0.000 1.236 225 W CB 1.551 31.111 29.460 0.167 0.000 1.307 225 W HN 0.636 nan 8.180 nan 0.000 0.567 226 A N 4.019 126.370 122.820 -0.780 0.000 2.455 226 A HA 0.616 4.936 4.320 0.001 0.000 0.300 226 A C -1.809 175.363 177.584 -0.686 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.537 20.285 19.000 -0.421 0.000 1.265 226 A HN 0.291 nan 8.150 nan 0.000 0.407 227 V N 3.022 122.709 119.914 -0.378 0.000 2.427 227 V HA 0.402 4.523 4.120 0.001 0.000 0.286 227 V C -2.369 173.638 176.094 -0.146 0.000 1.034 227 V CA -1.840 60.327 62.300 -0.221 0.000 0.893 227 V CB 1.607 33.360 31.823 -0.117 0.000 0.982 227 V HN 0.763 nan 8.190 nan 0.000 0.452 228 P HA 0.044 nan 4.420 nan 0.000 0.266 228 P C -0.057 177.267 177.300 0.040 0.000 1.215 228 P CA 0.148 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 5.890 126.143 120.300 -0.078 0.000 2.114 229 Y HA -0.104 4.446 4.550 0.001 0.000 0.284 229 Y C 0.792 176.673 175.900 -0.032 0.000 1.143 229 Y CA 1.652 59.721 58.100 -0.051 0.000 1.135 229 Y CB 0.187 38.618 38.460 -0.049 0.000 0.980 229 Y HN 0.233 nan 8.280 nan 0.000 0.499 230 R N 0.028 120.526 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.691 4.340 0.001 0.000 0.277 230 R C -0.078 176.195 176.300 -0.044 0.000 0.977 230 R CA -0.988 55.056 56.100 -0.093 0.000 0.950 230 R CB 1.222 31.491 30.300 -0.052 0.000 1.165 230 R HN -0.038 nan 8.270 nan 0.000 0.474 231 R N 1.958 122.426 120.500 -0.053 0.000 4.576 231 R HA 0.084 4.425 4.340 0.001 0.000 0.185 231 R C -1.030 175.248 176.300 -0.036 0.000 1.837 231 R CA 0.415 56.492 56.100 -0.039 0.000 1.520 231 R CB -0.468 29.811 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.732 115.265 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.504 4.350 0.001 0.000 0.288 232 T C 0.893 175.559 174.700 -0.057 0.000 1.021 232 T CA -0.789 61.290 62.100 -0.035 0.000 1.000 232 T CB 2.431 71.291 68.868 -0.014 0.000 1.034 232 T HN 0.228 nan 8.240 nan 0.000 0.467 233 K N 1.533 121.892 120.400 -0.069 0.000 2.063 233 K HA -0.186 4.134 4.320 0.001 0.000 0.208 233 K C 2.099 178.616 176.600 -0.138 0.000 1.048 233 K CA 2.026 58.255 56.287 -0.098 0.000 0.928 233 K CB 0.009 32.453 32.500 -0.094 0.000 0.713 233 K HN 0.810 nan 8.250 nan 0.000 0.442 234 E N -0.060 120.051 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.133 4.350 0.001 0.000 0.194 234 E C 1.192 177.705 176.600 -0.145 0.000 0.988 234 E CA 1.586 57.838 56.400 -0.246 0.000 0.811 234 E CB -0.152 29.373 29.700 -0.292 0.000 0.746 234 E HN 0.280 nan 8.360 nan 0.000 0.466 235 D N 0.606 120.970 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.611 4.640 0.001 0.000 0.202 235 D C 2.046 178.280 176.300 -0.110 0.000 0.970 235 D CA 1.174 55.154 54.000 -0.034 0.000 0.837 235 D CB -0.096 40.711 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 0.001 0.000 0.263 236 M C 1.854 178.017 176.300 -0.229 0.000 1.063 236 M CA 1.263 56.464 55.300 -0.166 0.000 1.110 236 M CB -0.206 32.314 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.547 120.606 120.200 -0.234 0.000 2.107 237 E HA -0.091 4.260 4.350 0.001 0.000 0.191 237 E C 2.150 178.560 176.600 -0.317 0.000 0.982 237 E CA 1.032 57.256 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.419 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.626 123.291 122.820 -0.258 0.000 1.972 238 A HA -0.172 4.149 4.320 0.001 0.000 0.219 238 A C 2.298 179.698 177.584 -0.307 0.000 1.169 238 A CA 0.997 52.882 52.037 -0.254 0.000 0.635 238 A CB -0.618 18.322 19.000 -0.099 0.000 0.810 238 A HN 0.336 nan 8.150 nan 0.000 0.446 239 C N -1.271 117.848 119.300 -0.301 0.000 2.467 239 C HA 0.133 4.593 4.460 0.001 0.000 0.279 239 C C 2.466 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.487 59.283 59.018 -0.371 0.000 1.748 239 C CB -1.260 26.243 27.740 -0.395 0.000 1.977 239 C HN 0.658 nan 8.230 nan 0.000 0.501 240 L N 0.611 121.605 121.223 -0.381 0.000 2.093 240 L HA -0.123 4.217 4.340 0.001 0.000 0.208 240 L C 2.793 179.566 176.870 -0.162 0.000 1.085 240 L CA 1.404 56.024 54.840 -0.368 0.000 0.755 240 L CB -0.424 41.309 42.059 -0.543 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.247 119.130 120.500 -0.205 0.000 2.148 241 R HA -0.108 4.233 4.340 0.001 0.000 0.227 241 R C 2.063 178.225 176.300 -0.229 0.000 1.103 241 R CA 0.919 56.912 56.100 -0.177 0.000 0.983 241 R CB -0.221 29.734 30.300 -0.575 0.000 0.874 241 R HN 0.252 nan 8.270 nan 0.000 0.451 242 V N 2.873 122.631 119.914 -0.260 0.000 2.307 242 V HA -0.273 3.848 4.120 0.001 0.000 0.245 242 V C 2.126 178.245 176.094 0.042 0.000 1.045 242 V CA 2.133 64.332 62.300 -0.169 0.000 1.024 242 V CB -0.608 31.069 31.823 -0.245 0.000 0.651 242 V HN 0.556 nan 8.190 nan 0.000 0.449 243 N N 0.592 119.269 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.699 4.740 0.001 0.000 0.180 243 N C 1.803 177.443 175.510 0.216 0.000 1.050 243 N CA 1.315 54.405 53.050 0.067 0.000 0.906 243 N CB -0.096 38.375 38.487 -0.026 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.316 110.279 108.800 0.271 0.000 2.394 244 G HA2 -0.223 3.737 3.960 0.001 0.000 0.214 244 G HA3 -0.223 3.737 3.960 0.001 0.000 0.214 244 G C 1.205 176.287 174.900 0.305 0.000 1.176 244 G CA 0.619 45.951 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 1.480 177.988 176.519 -0.018 0.000 1.314 245 W CA 1.059 58.282 57.345 -0.203 0.000 1.540 245 W CB -1.030 28.179 29.460 -0.417 0.000 1.127 245 W HN 0.323 nan 8.180 nan 0.000 0.679 246 S N -0.786 114.890 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.828 4.470 0.001 0.000 0.226 246 S C 1.727 176.516 174.600 0.315 0.000 1.054 246 S CA 0.657 58.788 58.200 -0.114 0.000 0.910 246 S CB -0.043 62.800 63.200 -0.595 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.233 110.230 108.800 0.329 0.000 2.849 247 G HA2 0.175 4.136 3.960 0.001 0.000 0.202 247 G HA3 0.175 4.136 3.960 0.001 0.000 0.202 247 G C 0.683 175.838 174.900 0.424 0.000 1.138 247 G CA 0.335 45.666 45.100 0.385 0.000 0.692 247 G HN 0.360 nan 8.290 nan 0.000 0.786 248 D N 0.126 120.793 120.400 0.444 0.000 2.149 248 D HA -0.122 4.518 4.640 0.001 0.000 0.198 248 D C 1.706 178.236 176.300 0.383 0.000 0.990 248 D CA 0.499 54.791 54.000 0.488 0.000 0.839 248 D CB -0.214 40.913 40.800 0.545 0.000 0.948 248 D HN 0.446 nan 8.370 nan 0.000 0.460 249 W N 0.140 121.494 121.300 0.089 0.000 2.364 249 W HA -0.253 4.408 4.660 0.001 0.000 0.281 249 W C 0.719 177.142 176.519 -0.161 0.000 1.219 249 W CA 1.063 58.373 57.345 -0.057 0.000 1.220 249 W CB -0.015 29.291 29.460 -0.257 0.000 1.127 249 W HN 0.142 nan 8.180 nan 0.000 0.556 250 Y N -0.896 119.554 120.300 0.250 0.000 2.500 250 Y HA 0.091 4.642 4.550 0.001 0.000 0.284 250 Y C 2.408 178.290 175.900 -0.030 0.000 1.118 250 Y CA 0.534 58.661 58.100 0.045 0.000 1.241 250 Y CB -0.972 37.516 38.460 0.047 0.000 1.171 250 Y HN -0.286 nan 8.280 nan 0.000 0.540 251 L N -0.141 121.187 121.223 0.175 0.000 2.156 251 L HA -0.142 4.199 4.340 0.001 0.000 0.208 251 L C 1.448 178.409 176.870 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 41.603 42.059 -0.257 0.000 0.914 251 L HN 0.149 nan 8.230 nan 0.000 0.439 252 D N -0.015 120.529 120.400 0.240 0.000 2.097 252 D HA -0.118 4.523 4.640 0.001 0.000 0.195 252 D C -0.577 175.742 176.300 0.031 0.000 0.989 252 D CA 1.246 55.425 54.000 0.299 0.000 0.827 252 D CB -1.312 39.721 40.800 0.388 0.000 0.966 252 D HN 0.206 nan 8.370 nan 0.000 0.456 253 P HA -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.387 178.560 177.300 -0.211 0.000 1.148 253 P CA 0.817 63.720 63.100 -0.328 0.000 0.803 253 P CB 0.121 31.469 31.700 -0.586 0.000 0.782 254 I N -2.954 117.551 120.570 -0.108 0.000 2.277 254 I HA -0.201 3.970 4.170 0.001 0.000 0.243 254 I C 1.943 177.990 176.117 -0.116 0.000 1.094 254 I CA 1.444 62.710 61.300 -0.058 0.000 1.393 254 I CB -0.444 37.529 38.000 -0.045 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.625 119.509 120.300 -0.275 0.000 2.397 255 Y HA -0.010 4.541 4.550 0.001 0.000 0.292 255 Y C 1.676 177.260 175.900 -0.528 0.000 1.115 255 Y CA 1.109 58.940 58.100 -0.448 0.000 1.208 255 Y CB 0.095 38.095 38.460 -0.767 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.051 117.887 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.951 4.527 0.001 0.000 0.314 256 F C 1.687 177.103 175.800 -0.641 0.000 1.094 256 F CA 0.046 57.924 58.000 -0.202 0.000 1.217 256 F CB 0.068 39.048 39.000 -0.033 0.000 1.056 256 F HN -0.074 nan 8.300 nan 0.000 0.577 257 G N 1.441 109.759 108.800 -0.803 0.000 2.160 257 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 257 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 257 G C -0.098 174.651 174.900 -0.251 0.000 1.022 257 G CA 0.405 45.114 45.100 -0.653 0.000 0.741 257 G HN 0.541 nan 8.290 nan 0.000 0.508 258 E N -1.377 118.710 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.900 4.350 0.001 0.000 0.280 258 E C -0.901 175.610 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.941 56.400 -0.136 0.000 0.782 258 E CB 0.919 30.608 29.700 -0.019 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.634 121.829 120.300 -0.174 0.000 2.457 259 Y HA 0.178 4.728 4.550 0.001 0.000 0.341 259 Y C -1.693 174.140 175.900 -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 0.316 177.612 177.300 -0.007 0.000 1.199 260 P CA -0.072 63.056 63.100 0.046 0.000 0.763 260 P CB 1.060 32.688 31.700 -0.120 0.000 0.790 261 K N 3.588 124.042 120.400 0.090 0.000 2.034 261 K HA -0.179 4.141 4.320 0.001 0.000 0.214 261 K C 1.898 178.579 176.600 0.136 0.000 1.051 261 K CA 1.888 58.250 56.287 0.125 0.000 0.931 261 K CB -1.067 31.519 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.263 119.757 119.950 0.116 0.000 2.202 262 F HA -0.163 4.364 4.527 0.001 0.000 0.301 262 F C 1.962 177.831 175.800 0.115 0.000 1.082 262 F CA 0.894 58.948 58.000 0.091 0.000 1.313 262 F CB -0.660 38.359 39.000 0.032 0.000 1.024 262 F HN -0.130 nan 8.300 nan 0.000 0.495 263 M N 0.676 119.966 119.600 -0.517 0.000 2.236 263 M HA 0.027 4.507 4.480 0.001 0.000 0.266 263 M C 2.351 178.686 176.300 0.057 0.000 1.070 263 M CA 1.081 56.197 55.300 -0.306 0.000 1.137 263 M CB -1.227 31.221 32.600 -0.253 0.000 1.378 263 M HN 0.360 nan 8.290 nan 0.000 0.426 264 L N 0.104 121.471 121.223 0.240 0.000 2.012 264 L HA -0.273 4.068 4.340 0.001 0.000 0.210 264 L C 2.069 179.067 176.870 0.213 0.000 1.073 264 L CA 1.248 56.274 54.840 0.311 0.000 0.748 264 L CB -0.737 41.458 42.059 0.227 0.000 0.891 264 L HN 0.265 nan 8.230 nan 0.000 0.431 265 D N -0.960 119.538 120.400 0.163 0.000 2.144 265 D HA -0.250 4.391 4.640 0.001 0.000 0.199 265 D C 1.780 178.150 176.300 0.118 0.000 0.984 265 D CA 1.014 55.093 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 0.727 121.987 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.399 4.660 0.001 0.000 0.309 266 W C 1.777 178.235 176.519 -0.100 0.000 1.206 266 W CA 1.003 58.259 57.345 -0.148 0.000 1.284 266 W CB -0.404 28.861 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.908 121.280 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.357 4.550 0.001 0.000 0.290 267 Y C 2.581 178.509 175.900 0.046 0.000 1.137 267 Y CA 1.907 60.050 58.100 0.072 0.000 1.163 267 Y CB -1.297 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 0.287 120.594 120.200 0.177 0.000 2.085 268 E HA -0.263 4.087 4.350 0.001 0.000 0.194 268 E C 2.161 178.745 176.600 -0.026 0.000 0.994 268 E CA 1.205 57.645 56.400 0.067 0.000 0.801 268 E CB -0.306 29.431 29.700 0.061 0.000 0.743 268 E HN 0.464 nan 8.360 nan 0.000 0.453 269 N N 0.273 118.924 118.700 -0.082 0.000 2.289 269 N HA -0.141 4.600 4.740 0.001 0.000 0.184 269 N C 1.695 177.098 175.510 -0.179 0.000 1.016 269 N CA 0.649 53.605 53.050 -0.157 0.000 0.872 269 N CB 0.048 38.384 38.487 -0.251 0.000 0.973 269 N HN 0.258 nan 8.380 nan 0.000 0.433 270 L N -0.530 120.608 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 4.340 0.001 0.000 0.225 270 L C 1.078 177.806 176.870 -0.237 0.000 1.119 270 L CA 0.401 55.191 54.840 -0.082 0.000 0.871 270 L CB 0.136 42.283 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.437 108.219 108.800 -0.241 0.000 2.203 271 G HA2 -0.273 3.688 3.960 0.001 0.000 0.231 271 G HA3 -0.273 3.688 3.960 0.001 0.000 0.231 271 G C -0.520 174.027 174.900 -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 -0.562 119.719 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.275 4.550 0.001 0.000 0.344 272 Y C 0.398 176.266 175.900 -0.053 0.000 0.969 272 Y CA -0.971 57.086 58.100 -0.072 0.000 1.052 272 Y CB 2.210 40.591 38.460 -0.132 0.000 1.215 272 Y HN 0.139 nan 8.280 nan 0.000 0.451 273 K N 3.490 123.926 120.400 0.060 0.000 2.523 273 K HA 0.401 4.722 4.320 0.001 0.000 0.257 273 K C -3.100 173.464 176.600 -0.060 0.000 0.932 273 K CA -2.141 54.154 56.287 0.014 0.000 0.812 273 K CB 2.629 35.131 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -2.443 174.697 177.300 -0.267 0.000 1.216 274 P CA -1.233 61.730 63.100 -0.228 0.000 0.771 274 P CB 0.110 31.563 31.700 -0.411 0.000 0.864 275 P HA 0.148 nan 4.420 nan 0.000 0.238 275 P C 0.088 177.277 177.300 -0.186 0.000 1.729 275 P CA 0.092 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.487 31.232 31.700 0.032 0.000 1.980 276 I N 1.695 122.099 120.570 -0.278 0.000 2.421 276 I HA 0.061 4.231 4.170 0.001 0.000 0.291 276 I C 0.752 176.915 176.117 0.077 0.000 1.089 276 I CA -0.370 60.851 61.300 -0.131 0.000 1.354 276 I CB 0.782 38.739 38.000 -0.073 0.000 1.413 276 I HN -0.061 nan 8.210 nan 0.000 0.513 277 V N 5.657 125.690 119.914 0.197 0.000 2.509 277 V HA 0.052 4.173 4.120 0.001 0.000 0.284 277 V C 0.291 176.456 176.094 0.118 0.000 1.047 277 V CA -0.587 61.797 62.300 0.139 0.000 0.952 277 V CB 1.632 33.544 31.823 0.148 0.000 0.988 277 V HN 0.686 nan 8.190 nan 0.000 0.469 278 D N 3.318 123.766 120.400 0.080 0.000 2.581 278 D HA 0.314 4.954 4.640 0.001 0.000 0.238 278 D C 1.110 177.450 176.300 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 3.545 112.385 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.659 3.960 0.001 0.000 0.225 279 G HA3 -0.302 3.659 3.960 0.001 0.000 0.225 279 G C 1.134 176.075 174.900 0.068 0.000 1.003 279 G CA 0.382 45.518 45.100 0.060 0.000 0.622 279 G HN 0.561 nan 8.290 nan 0.000 0.507 280 D N 0.772 121.231 120.400 0.098 0.000 2.106 280 D HA -0.096 4.545 4.640 0.001 0.000 0.191 280 D C 2.703 179.047 176.300 0.073 0.000 0.997 280 D CA 1.676 55.740 54.000 0.106 0.000 0.834 280 D CB -0.222 40.719 40.800 0.235 0.000 0.956 280 D HN 0.353 nan 8.370 nan 0.000 0.448 281 M N 0.451 120.099 119.600 0.080 0.000 2.202 281 M HA -0.124 4.356 4.480 0.001 0.000 0.262 281 M C 1.864 178.191 176.300 0.046 0.000 1.063 281 M CA 1.263 56.573 55.300 0.017 0.000 1.097 281 M CB -1.015 31.582 32.600 -0.004 0.000 1.382 281 M HN -0.018 nan 8.290 nan 0.000 0.413 282 E N 0.299 120.540 120.200 0.067 0.000 2.152 282 E HA 0.007 4.358 4.350 0.001 0.000 0.192 282 E C 2.211 178.846 176.600 0.059 0.000 0.983 282 E CA 0.695 57.146 56.400 0.084 0.000 0.818 282 E CB -0.368 29.367 29.700 0.058 0.000 0.758 282 E HN 0.444 nan 8.360 nan 0.000 0.467 283 L N 0.113 121.360 121.223 0.040 0.000 2.093 283 L HA -0.082 4.258 4.340 0.001 0.000 0.208 283 L C 2.133 179.014 176.870 0.017 0.000 1.085 283 L CA 0.928 55.781 54.840 0.021 0.000 0.755 283 L CB -0.335 41.737 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.272 119.312 120.570 0.023 0.000 2.439 284 I HA -0.209 3.962 4.170 0.001 0.000 0.251 284 I C 1.439 177.598 176.117 0.070 0.000 1.139 284 I CA 0.478 61.796 61.300 0.030 0.000 1.438 284 I CB -0.365 37.609 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.517 122.553 119.070 -0.058 0.000 3.775 285 H HA 0.143 4.699 4.556 0.001 0.000 0.200 285 H C -0.359 174.919 175.328 -0.083 0.000 1.655 285 H CA 0.031 56.038 56.048 -0.069 0.000 1.359 285 H CB -0.684 29.053 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.956 121.750 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.668 4.340 0.001 0.000 0.265 286 Q C -2.459 173.447 176.000 -0.157 0.000 0.985 286 Q CA -2.375 53.358 55.803 -0.116 0.000 0.849 286 Q CB 1.683 30.350 28.738 -0.117 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.045 nan 4.420 nan 0.000 0.263 287 P C -0.354 176.820 177.300 -0.210 0.000 1.195 287 P CA 0.317 63.281 63.100 -0.227 0.000 0.762 287 P CB 0.228 31.834 31.700 -0.157 0.000 0.799 288 I N -0.667 119.735 120.570 -0.280 0.000 2.648 288 I HA 0.418 4.589 4.170 0.001 0.000 0.304 288 I C 0.469 176.496 176.117 -0.150 0.000 1.009 288 I CA -0.704 60.461 61.300 -0.225 0.000 1.114 288 I CB 2.028 39.892 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.052 123.386 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.723 4.640 0.001 0.000 0.208 289 D C -0.084 176.361 176.300 0.242 0.000 0.962 289 D CA 1.504 55.552 54.000 0.080 0.000 0.865 289 D CB 0.159 41.067 40.800 0.180 0.000 0.939 289 D HN 0.560 nan 8.370 nan 0.000 0.510 290 F N -1.247 118.774 119.950 0.118 0.000 2.773 290 F HA 0.493 5.021 4.527 0.001 0.000 0.314 290 F C -1.950 173.950 175.800 0.167 0.000 1.160 290 F CA -1.408 56.680 58.000 0.146 0.000 0.920 290 F CB 0.903 40.045 39.000 0.237 0.000 1.323 290 F HN -0.392 nan 8.300 nan 0.000 0.457 291 I N 1.513 122.304 120.570 0.368 0.000 2.436 291 I HA 0.577 4.748 4.170 0.001 0.000 0.289 291 I C 0.049 176.407 176.117 0.402 0.000 1.010 291 I CA -1.106 60.329 61.300 0.225 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 7.339 116.355 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.447 3.960 0.001 0.000 0.306 292 G HA3 0.487 4.447 3.960 0.001 0.000 0.306 292 G C -0.322 174.675 174.900 0.161 0.000 1.094 292 G CA -0.334 44.957 45.100 0.318 0.000 0.953 292 G HN 0.344 nan 8.290 nan 0.000 0.420 293 I N 2.798 123.448 120.570 0.134 0.000 2.325 293 I HA 0.187 4.358 4.170 0.001 0.000 0.291 293 I C -0.535 175.630 176.117 0.081 0.000 1.019 293 I CA -0.920 60.443 61.300 0.106 0.000 1.302 293 I CB 1.126 39.187 38.000 0.101 0.000 1.401 293 I HN 0.289 nan 8.210 nan 0.000 0.485 294 N N 6.977 125.727 118.700 0.084 0.000 2.501 294 N HA 0.240 4.981 4.740 0.001 0.000 0.245 294 N C -1.011 174.545 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.031 0.000 0.941 294 N CB 1.280 39.802 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.777 121.982 120.300 -0.157 0.000 2.446 295 Y HA 0.405 4.955 4.550 0.001 0.000 0.345 295 Y C -0.489 175.274 175.900 -0.229 0.000 0.984 295 Y CA -0.451 57.615 58.100 -0.057 0.000 1.058 295 Y CB 1.074 39.571 38.460 0.062 0.000 1.220 295 Y HN 0.471 nan 8.280 nan 0.000 0.455 296 Y N 0.979 120.892 120.300 -0.646 0.000 2.589 296 Y HA 0.258 4.808 4.550 0.000 0.000 0.274 296 Y C 0.573 176.299 175.900 -0.290 0.000 1.177 296 Y CA 0.487 58.474 58.100 -0.189 0.000 1.123 296 Y CB 1.052 39.561 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.540 113.700 114.554 -0.524 0.000 2.718 297 T HA 0.630 4.980 4.350 0.001 0.000 0.306 297 T C -1.676 173.021 174.700 -0.005 0.000 1.485 297 T CA 0.025 62.064 62.100 -0.102 0.000 0.997 297 T CB 1.098 70.021 68.868 0.091 0.000 1.504 297 T HN 0.181 nan 8.240 nan 0.000 0.497 298 S N 0.376 116.228 115.700 0.253 0.000 2.596 298 S HA 0.861 5.331 4.470 0.001 0.000 0.270 298 S C -0.607 174.010 174.600 0.029 0.000 1.155 298 S CA -0.339 58.012 58.200 0.252 0.000 0.827 298 S CB 1.399 64.957 63.200 0.596 0.000 1.130 298 S HN 1.356 nan 8.310 nan 0.000 0.467 299 S N 0.483 116.135 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 0.001 0.000 0.316 299 S C -0.708 173.759 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.287 64.413 63.200 -0.124 0.000 1.276 299 S HN 0.984 nan 8.310 nan 0.000 0.565 300 M N 2.177 121.673 119.600 -0.174 0.000 2.046 300 M HA 0.496 4.976 4.480 0.001 0.000 0.309 300 M C -1.965 174.250 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.838 55.300 -0.136 0.000 0.915 300 M CB 0.472 33.039 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.366 121.977 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.468 4.740 0.001 0.000 0.288 301 N C -1.285 174.167 175.510 -0.096 0.000 1.186 301 N CA -0.701 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.432 39.802 38.487 -0.195 0.000 1.219 301 N HN 0.651 nan 8.380 nan 0.000 0.525 302 R N -0.671 119.765 120.500 -0.107 0.000 2.707 302 R HA 0.390 4.730 4.340 0.001 0.000 0.272 302 R C -1.501 174.792 176.300 -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 2.381 122.632 120.300 -0.081 0.000 2.511 303 Y HA 0.250 4.800 4.550 0.001 0.000 0.332 303 Y C -0.770 175.098 175.900 -0.054 0.000 1.177 303 Y CA 0.318 58.371 58.100 -0.079 0.000 1.422 303 Y CB 0.706 39.133 38.460 -0.055 0.000 1.271 303 Y HN 0.782 nan 8.280 nan 0.000 0.550 304 N N 7.539 125.832 118.700 -0.679 0.000 2.699 304 N HA 0.241 4.981 4.740 0.001 0.000 0.271 304 N C -2.713 172.460 175.510 -0.561 0.000 1.216 304 N CA -1.605 51.110 53.050 -0.558 0.000 0.844 304 N CB 1.951 40.274 38.487 -0.273 0.000 1.462 304 N HN 0.258 nan 8.380 nan 0.000 0.555 305 P HA 0.066 nan 4.420 nan 0.000 0.226 305 P C 0.716 177.927 177.300 -0.148 0.000 1.153 305 P CA 0.640 63.562 63.100 -0.298 0.000 0.777 305 P CB 0.203 31.781 31.700 -0.203 0.000 0.794 306 G N -0.269 108.440 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.953 3.960 0.001 0.000 0.278 306 G HA3 -0.007 3.953 3.960 0.001 0.000 0.278 306 G C 0.797 175.652 174.900 -0.075 0.000 1.349 306 G CA -0.316 44.728 45.100 -0.093 0.000 1.037 306 G HN 0.036 nan 8.290 nan 0.000 0.508 307 E N -0.433 119.735 120.200 -0.053 0.000 2.118 307 E HA -0.174 4.176 4.350 0.001 0.000 0.195 307 E C 2.765 179.334 176.600 -0.051 0.000 0.992 307 E CA 1.039 57.416 56.400 -0.039 0.000 0.804 307 E CB -0.147 29.537 29.700 -0.028 0.000 0.741 307 E HN 0.444 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 -0.124 4.197 4.320 0.001 0.000 0.220 308 A C 2.351 179.875 177.584 -0.100 0.000 1.164 308 A CA 1.674 53.663 52.037 -0.080 0.000 0.643 308 A CB -0.822 18.124 19.000 -0.089 0.000 0.806 308 A HN 0.365 nan 8.150 nan 0.000 0.451 309 G N -1.570 107.161 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 0.001 0.000 0.217 309 G HA3 0.393 4.353 3.960 0.001 0.000 0.217 309 G C 1.135 175.972 174.900 -0.104 0.000 1.138 309 G CA 0.694 45.713 45.100 -0.135 0.000 0.793 309 G HN 1.665 nan 8.290 nan 0.000 0.539 310 G N -0.184 108.580 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.686 3.960 0.001 0.000 0.226 310 G HA3 -0.274 3.686 3.960 0.001 0.000 0.226 310 G C 0.966 175.875 174.900 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 4.519 4.480 0.001 0.000 0.261 311 M C 2.297 178.722 176.300 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 -0.161 120.992 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.395 4.340 0.001 0.000 0.228 312 L C 0.740 177.457 176.870 -0.256 0.000 1.133 312 L CA -0.133 54.467 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 0.246 115.957 115.700 0.018 0.000 3.614 313 S HA -0.188 4.282 4.470 0.001 0.000 0.360 313 S C 0.424 174.953 174.600 -0.119 0.000 1.023 313 S CA 0.951 59.153 58.200 0.003 0.000 1.114 313 S CB -1.070 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 0.776 116.360 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.861 4.470 0.001 0.000 0.262 314 S C -0.673 173.812 174.600 -0.192 0.000 1.229 314 S CA -0.627 57.451 58.200 -0.202 0.000 1.151 314 S CB 0.929 63.953 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.822 123.919 120.200 -0.172 0.000 2.229 315 E HA 0.577 4.928 4.350 0.001 0.000 0.283 315 E C -0.098 176.394 176.600 -0.181 0.000 1.030 315 E CA -0.515 55.785 56.400 -0.167 0.000 0.836 315 E CB 1.033 30.633 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.416 128.139 122.820 -0.162 0.000 2.363 316 A HA 0.445 4.766 4.320 0.001 0.000 0.270 316 A C -0.308 177.172 177.584 -0.173 0.000 1.121 316 A CA -0.402 51.538 52.037 -0.161 0.000 0.800 316 A CB 0.336 19.261 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.751 122.199 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 0.001 0.000 0.289 317 I C 0.634 176.681 176.117 -0.117 0.000 1.010 317 I CA -0.450 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.976 39.698 38.000 -0.464 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.804 121.464 115.700 -0.067 0.000 2.546 318 S HA 0.114 4.585 4.470 0.001 0.000 0.290 318 S C 1.056 175.668 174.600 0.020 0.000 1.290 318 S CA 0.063 58.257 58.200 -0.010 0.000 1.069 318 S CB 0.379 63.584 63.200 0.008 0.000 0.846 318 S HN 0.616 nan 8.310 nan 0.000 0.495 319 M N 4.324 123.952 119.600 0.046 0.000 2.556 319 M HA 0.179 4.660 4.480 0.001 0.000 0.245 319 M C 1.773 178.129 176.300 0.094 0.000 1.128 319 M CA 0.651 55.999 55.300 0.081 0.000 1.069 319 M CB -0.273 32.385 32.600 0.096 0.000 1.469 319 M HN 0.986 nan 8.290 nan 0.000 0.494 320 G N 1.255 110.105 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 320 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 320 G C 0.260 175.222 174.900 0.102 0.000 0.983 320 G CA 0.218 45.368 45.100 0.083 0.000 0.676 320 G HN 0.689 nan 8.290 nan 0.000 0.528 321 A N 0.687 123.583 122.820 0.127 0.000 2.346 321 A HA 0.680 5.000 4.320 0.001 0.000 0.252 321 A C -0.761 176.916 177.584 0.156 0.000 1.089 321 A CA -0.348 51.783 52.037 0.156 0.000 0.797 321 A CB 0.245 19.370 19.000 0.208 0.000 1.047 321 A HN 0.349 nan 8.150 nan 0.000 0.494 322 P HA 0.238 nan 4.420 nan 0.000 0.269 322 P C -0.884 176.537 177.300 0.201 0.000 1.209 322 P CA 0.169 63.371 63.100 0.169 0.000 0.776 322 P CB 0.581 32.386 31.700 0.175 0.000 0.876 323 K N 0.311 120.817 120.400 0.177 0.000 2.340 323 K HA 0.465 4.785 4.320 0.001 0.000 0.244 323 K C 0.524 177.197 176.600 0.122 0.000 0.973 323 K CA -0.728 55.656 56.287 0.162 0.000 0.828 323 K CB 1.465 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 4.440 4.350 0.001 0.000 0.280 324 T C 0.619 175.141 174.700 -0.297 0.000 0.984 324 T CA -0.552 61.326 62.100 -0.369 0.000 0.972 324 T CB 0.457 68.887 68.868 -0.730 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.356 119.808 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.637 4.640 0.001 0.000 0.216 325 D C 1.368 177.496 176.300 -0.286 0.000 0.968 325 D CA 0.500 54.370 54.000 -0.218 0.000 0.899 325 D CB -0.133 40.589 40.800 -0.131 0.000 0.907 325 D HN 0.580 nan 8.370 nan 0.000 0.514 326 I N -0.957 119.317 120.570 -0.494 0.000 3.883 326 I HA 0.091 4.262 4.170 0.001 0.000 0.326 326 I C 1.054 176.941 176.117 -0.384 0.000 1.283 326 I CA 0.434 61.420 61.300 -0.524 0.000 1.161 326 I CB 0.217 37.669 38.000 -0.914 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.208 108.866 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 0.001 0.000 0.231 327 G HA3 -0.235 3.725 3.960 0.001 0.000 0.231 327 G C -0.342 174.696 174.900 0.229 0.000 0.984 327 G CA -0.328 44.779 45.100 0.012 0.000 0.660 327 G HN 0.236 nan 8.290 nan 0.000 0.525 328 W N 1.926 123.224 121.300 -0.003 0.000 2.351 328 W HA 0.630 5.292 4.660 0.003 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 0.253 29.731 29.460 0.029 0.000 1.221 328 W HN 0.190 nan 8.180 nan 0.000 0.519 329 E N 2.458 122.855 120.200 0.330 0.000 2.398 329 E HA 0.089 4.439 4.350 0.001 0.000 0.263 329 E C -0.070 176.759 176.600 0.380 0.000 1.046 329 E CA -0.264 56.309 56.400 0.289 0.000 0.908 329 E CB 0.940 30.772 29.700 0.221 0.000 0.963 329 E HN 0.062 nan 8.360 nan 0.000 0.431 330 I N 3.313 124.119 120.570 0.394 0.000 2.301 330 I HA 0.072 4.243 4.170 0.001 0.000 0.292 330 I C -0.559 175.837 176.117 0.465 0.000 1.046 330 I CA -0.128 61.464 61.300 0.486 0.000 1.282 330 I CB -0.368 37.904 38.000 0.453 0.000 1.409 330 I HN 0.535 nan 8.210 nan 0.000 0.484 331 Y N 5.927 126.442 120.300 0.358 0.000 2.592 331 Y HA 0.514 5.064 4.550 0.000 0.000 0.354 331 Y C 1.011 177.071 175.900 0.268 0.000 1.063 331 Y CA -0.640 57.628 58.100 0.280 0.000 1.205 331 Y CB 1.266 39.908 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.740 124.474 122.820 -0.143 0.000 1.948 332 A HA -0.227 4.093 4.320 0.001 0.000 0.220 332 A C 2.000 179.338 177.584 -0.409 0.000 1.177 332 A CA 2.148 53.835 52.037 -0.584 0.000 0.636 332 A CB -0.267 18.279 19.000 -0.757 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.735 119.175 120.200 -0.484 0.000 2.265 333 E HA -0.098 4.252 4.350 0.001 0.000 0.196 333 E C 1.931 178.421 176.600 -0.184 0.000 0.996 333 E CA 0.739 56.917 56.400 -0.370 0.000 0.832 333 E CB -0.366 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 0.916 109.690 108.800 -0.043 0.000 2.448 334 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 334 G HA3 -0.247 3.714 3.960 0.001 0.000 0.219 334 G C 1.463 175.947 174.900 -0.692 0.000 1.127 334 G CA 0.300 45.446 45.100 0.076 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.826 119.865 121.223 -0.886 0.000 1.994 335 L HA -0.088 4.252 4.340 0.001 0.000 0.208 335 L C 2.584 179.185 176.870 -0.448 0.000 1.071 335 L CA 1.821 56.122 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.478 42.059 -0.392 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.038 121.119 120.300 -0.365 0.000 2.128 336 Y HA -0.321 4.229 4.550 0.001 0.000 0.284 336 Y C 2.252 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.040 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 0.236 120.376 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.453 4.640 0.001 0.000 0.196 337 D C 2.167 177.879 176.300 -0.979 0.000 0.992 337 D CA 1.510 55.159 54.000 -0.585 0.000 0.833 337 D CB -0.596 40.004 40.800 -0.333 0.000 0.954 337 D HN 0.417 nan 8.370 nan 0.000 0.455 338 L N 0.588 121.105 121.223 -1.177 0.000 2.056 338 L HA -0.073 4.267 4.340 0.001 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 -0.562 41.119 42.059 -0.629 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.946 120.066 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.143 4.340 0.001 0.000 0.208 339 L C 2.748 179.495 176.870 -0.204 0.000 1.077 339 L CA 1.251 55.974 54.840 -0.196 0.000 0.747 339 L CB -0.543 41.422 42.059 -0.156 0.000 0.896 339 L HN 0.258 nan 8.230 nan 0.000 0.432 340 R N -0.282 119.994 120.500 -0.374 0.000 2.081 340 R HA -0.237 4.104 4.340 0.001 0.000 0.235 340 R C 2.296 178.516 176.300 -0.132 0.000 1.131 340 R CA 1.688 57.589 56.100 -0.331 0.000 0.960 340 R CB -0.906 29.053 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.452 120.623 120.300 -0.214 0.000 2.114 341 Y HA -0.212 4.338 4.550 0.001 0.000 0.284 341 Y C 2.018 177.932 175.900 0.022 0.000 1.143 341 Y CA 2.563 60.638 58.100 -0.042 0.000 1.135 341 Y CB -0.575 37.911 38.460 0.045 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.691 115.355 114.554 0.183 0.000 2.746 342 T HA -0.197 4.153 4.350 0.001 0.000 0.267 342 T C 2.085 176.854 174.700 0.116 0.000 1.039 342 T CA 1.398 63.647 62.100 0.249 0.000 1.142 342 T CB -0.780 68.212 68.868 0.206 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.985 124.810 122.820 0.008 0.000 1.902 343 A HA -0.142 4.178 4.320 0.001 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.658 53.686 52.037 -0.016 0.000 0.623 343 A CB -0.549 18.428 19.000 -0.037 0.000 0.818 343 A HN 0.354 nan 8.150 nan 0.000 0.443 344 D N -0.480 119.850 120.400 -0.117 0.000 2.084 344 D HA -0.130 4.511 4.640 0.001 0.000 0.196 344 D C 1.927 178.097 176.300 -0.216 0.000 0.985 344 D CA 1.617 55.527 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 -0.218 119.946 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.194 4.320 0.001 0.000 0.206 345 K C 1.048 177.337 176.600 -0.518 0.000 1.050 345 K CA 0.957 56.901 56.287 -0.570 0.000 0.935 345 K CB -0.041 31.870 32.500 -0.982 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.072 120.151 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 0.001 0.000 0.294 346 Y C 0.871 176.700 175.900 -0.117 0.000 1.170 346 Y CA 0.059 58.003 58.100 -0.260 0.000 1.265 346 Y CB 0.659 38.678 38.460 -0.735 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.332 110.158 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.573 3.960 0.001 0.000 0.257 347 G HA3 -0.387 3.573 3.960 0.001 0.000 0.257 347 G C 0.228 175.167 174.900 0.065 0.000 1.042 347 G CA 0.207 45.349 45.100 0.071 0.000 0.791 347 G HN 0.549 nan 8.290 nan 0.000 0.502 348 N N -1.063 117.661 118.700 0.041 0.000 2.688 348 N HA -0.130 4.611 4.740 0.001 0.000 0.258 348 N C -1.017 174.527 175.510 0.057 0.000 1.016 348 N CA 1.325 54.397 53.050 0.036 0.000 0.747 348 N CB -0.218 38.284 38.487 0.024 0.000 0.895 348 N HN 0.633 nan 8.380 nan 0.000 0.543 349 P HA 0.137 nan 4.420 nan 0.000 0.279 349 P C -0.298 177.040 177.300 0.064 0.000 1.282 349 P CA -0.248 62.918 63.100 0.110 0.000 0.788 349 P CB 0.390 32.200 31.700 0.184 0.000 1.139 350 T N 0.957 115.550 114.554 0.065 0.000 2.888 350 T HA 0.255 4.605 4.350 0.001 0.000 0.301 350 T C 0.256 174.915 174.700 -0.069 0.000 1.001 350 T CA 0.307 62.380 62.100 -0.045 0.000 1.147 350 T CB -0.455 68.383 68.868 -0.049 0.000 0.931 350 T HN 0.162 nan 8.240 nan 0.000 0.541 351 L N 3.477 124.583 121.223 -0.196 0.000 2.362 351 L HA 0.583 4.924 4.340 0.001 0.000 0.271 351 L C -1.187 175.507 176.870 -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 2.410 122.743 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.958 4.550 0.001 0.000 0.336 352 Y C 0.030 175.899 175.900 -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 4.179 4.170 0.001 0.000 0.300 353 I C 0.990 177.043 176.117 -0.106 0.000 1.159 353 I CA 0.205 61.533 61.300 0.047 0.000 1.339 353 I CB 0.374 38.456 38.000 0.136 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.332 115.831 114.554 -0.091 0.000 3.118 354 T HA 0.117 4.467 4.350 0.001 0.000 0.260 354 T C 0.554 175.190 174.700 -0.108 0.000 1.139 354 T CA 0.448 62.440 62.100 -0.179 0.000 1.085 354 T CB 0.016 68.798 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.380 120.515 120.200 -0.108 0.000 2.397 355 E HA 0.499 4.849 4.350 0.001 0.000 0.293 355 E C -1.732 174.704 176.600 -0.273 0.000 0.930 355 E CA -0.748 55.606 56.400 -0.077 0.000 0.793 355 E CB 1.595 31.258 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.550 120.131 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.251 4.740 0.001 0.000 0.244 356 N C -1.474 174.158 175.510 0.203 0.000 1.106 356 N CA -0.121 52.826 53.050 -0.172 0.000 1.018 356 N CB 1.690 40.211 38.487 0.057 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.741 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.775 3.960 0.001 0.000 0.293 357 G HA3 0.814 4.775 3.960 0.001 0.000 0.293 357 G C -1.831 173.168 174.900 0.166 0.000 1.402 357 G CA -0.136 45.247 45.100 0.470 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.358 121.318 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.966 4.320 0.001 0.000 0.310 358 A C -0.413 176.587 177.584 -0.973 0.000 1.075 358 A CA -0.321 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 1.911 nan 8.150 nan 0.000 0.425 359 C N 2.544 120.960 119.300 -1.473 0.000 2.225 359 C HA 0.750 5.211 4.460 0.001 0.000 0.328 359 C C -1.501 172.852 174.990 -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 -1.716 0.000 2.253 359 C HN 0.546 nan 8.230 nan 0.000 0.497 360 Y N 5.374 125.435 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.928 4.550 0.002 0.000 0.328 360 Y C 0.801 176.617 175.900 -0.140 0.000 0.992 360 Y CA -0.811 57.157 58.100 -0.220 0.000 1.151 360 Y CB 0.935 39.301 38.460 -0.156 0.000 1.150 360 Y HN 0.598 nan 8.280 nan 0.000 0.450 361 N N 2.024 120.757 118.700 0.055 0.000 2.471 361 N HA -0.012 4.728 4.740 0.001 0.000 0.205 361 N C -0.899 174.657 175.510 0.076 0.000 1.251 361 N CA 0.162 53.241 53.050 0.048 0.000 0.843 361 N CB -0.261 38.242 38.487 0.028 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.117 120.565 120.400 0.079 0.000 2.493 362 D HA 0.207 4.848 4.640 0.001 0.000 0.240 362 D C 1.128 177.468 176.300 0.068 0.000 1.142 362 D CA 0.555 54.585 54.000 0.050 0.000 0.872 362 D CB 0.785 41.599 40.800 0.023 0.000 1.173 362 D HN 0.182 nan 8.370 nan 0.000 0.467 363 G N 0.890 109.697 108.800 0.012 0.000 2.938 363 G HA2 0.515 4.476 3.960 0.001 0.000 0.258 363 G HA3 0.515 4.476 3.960 0.001 0.000 0.258 363 G C -0.818 173.947 174.900 -0.225 0.000 1.356 363 G CA -0.764 44.293 45.100 -0.072 0.000 1.052 363 G HN 0.323 nan 8.290 nan 0.000 0.550 364 L N 0.908 121.915 121.223 -0.360 0.000 2.410 364 L HA 0.313 4.654 4.340 0.001 0.000 0.273 364 L C 0.943 177.717 176.870 -0.160 0.000 1.152 364 L CA 0.366 55.027 54.840 -0.299 0.000 0.855 364 L CB 1.176 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 2.745 118.363 115.700 -0.136 0.000 2.681 365 S HA 0.361 4.832 4.470 0.001 0.000 0.270 365 S C 1.401 175.979 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.414 58.200 -0.041 0.000 0.988 365 S CB 0.728 63.962 63.200 0.056 0.000 1.006 365 S HN 0.511 nan 8.310 nan 0.000 0.558 366 L N 1.022 122.242 121.223 -0.005 0.000 2.450 366 L HA -0.110 4.230 4.340 0.001 0.000 0.224 366 L C 2.152 179.023 176.870 0.001 0.000 1.149 366 L CA 0.814 55.650 54.840 -0.008 0.000 0.816 366 L CB -0.455 41.605 42.059 0.001 0.000 0.932 366 L HN 0.751 nan 8.230 nan 0.000 0.449 367 D N 0.628 121.045 120.400 0.027 0.000 2.178 367 D HA -0.170 4.470 4.640 0.001 0.000 0.201 367 D C 1.683 177.983 176.300 0.000 0.000 0.980 367 D CA 1.514 55.547 54.000 0.056 0.000 0.842 367 D CB 0.324 41.244 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.389 109.159 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.726 3.960 0.001 0.000 0.224 368 G HA3 -0.235 3.726 3.960 0.001 0.000 0.224 368 G C 0.428 175.253 174.900 -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 -0.827 119.562 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.093 4.340 0.001 0.000 0.264 369 R C -0.772 175.242 176.300 -0.476 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.144 31.298 30.300 -0.244 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.356 122.700 120.570 -0.376 0.000 2.330 370 I HA 0.163 4.334 4.170 0.001 0.000 0.286 370 I C -0.172 175.789 176.117 -0.259 0.000 1.025 370 I CA -0.264 60.855 61.300 -0.301 0.000 1.197 370 I CB 0.829 38.738 38.000 -0.152 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.285 124.352 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 -0.001 0.000 0.238 371 H C -0.255 175.055 175.328 -0.030 0.000 1.847 371 H CA -0.394 55.653 56.048 -0.002 0.000 1.368 371 H CB -0.469 29.287 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.085 121.513 120.400 0.046 0.000 2.845 372 D HA -0.039 4.601 4.640 0.001 0.000 0.235 372 D C 1.092 177.346 176.300 -0.078 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.537 41.339 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.851 120.602 119.800 -0.082 0.000 2.181 373 Q HA -0.144 4.197 4.340 0.001 0.000 0.205 373 Q C 1.676 177.555 176.000 -0.201 0.000 0.980 373 Q CA 1.095 56.824 55.803 -0.123 0.000 0.862 373 Q CB -0.022 28.661 28.738 -0.091 0.000 0.905 373 Q HN 0.501 nan 8.270 nan 0.000 0.429 374 R N -0.360 119.949 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 0.001 0.000 0.235 374 R C 2.345 178.444 176.300 -0.334 0.000 1.127 374 R CA 1.316 57.106 56.100 -0.517 0.000 0.968 374 R CB -0.186 29.427 30.300 -1.145 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 0.001 0.000 0.229 375 R C 2.079 178.386 176.300 0.012 0.000 1.120 375 R CA 1.147 57.334 56.100 0.144 0.000 0.967 375 R CB -0.091 30.303 30.300 0.157 0.000 0.862 375 R HN 0.177 nan 8.270 nan 0.000 0.436 376 I N 1.132 121.576 120.570 -0.210 0.000 2.179 376 I HA -0.297 3.873 4.170 0.001 0.000 0.242 376 I C 1.579 177.366 176.117 -0.550 0.000 1.088 376 I CA 1.349 62.267 61.300 -0.636 0.000 1.357 376 I CB -0.366 37.203 38.000 -0.718 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.110 120.363 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.400 4.640 0.001 0.000 0.197 377 D C 1.914 178.248 176.300 0.058 0.000 0.987 377 D CA 1.437 55.379 54.000 -0.096 0.000 0.829 377 D CB -0.467 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 1.600 121.939 120.300 0.064 0.000 2.114 378 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 378 Y C 2.298 178.364 175.900 0.277 0.000 1.143 378 Y CA 1.421 59.662 58.100 0.234 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 -0.083 121.352 121.223 0.353 0.000 2.012 379 L HA -0.277 4.064 4.340 0.001 0.000 0.210 379 L C 2.836 179.871 176.870 0.275 0.000 1.073 379 L CA 1.303 56.338 54.840 0.325 0.000 0.748 379 L CB -1.195 41.054 42.059 0.317 0.000 0.891 379 L HN 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.111 122.784 122.820 0.126 0.000 1.883 380 A HA -0.266 4.054 4.320 0.001 0.000 0.217 380 A C 2.327 179.981 177.584 0.117 0.000 1.186 380 A CA 2.070 54.251 52.037 0.240 0.000 0.624 380 A CB -0.552 18.518 19.000 0.117 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.725 117.902 119.600 0.045 0.000 2.108 381 M HA -0.192 4.289 4.480 0.001 0.000 0.261 381 M C 2.126 178.340 176.300 -0.143 0.000 1.066 381 M CA 1.893 57.151 55.300 -0.071 0.000 1.107 381 M CB -0.546 31.992 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.210 118.809 119.070 -0.084 0.000 2.428 382 H HA 0.048 4.604 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 1.091 57.131 56.048 -0.015 0.000 1.350 382 H CB -0.102 29.667 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.189 121.143 121.223 0.181 0.000 2.217 383 L HA -0.091 4.249 4.340 0.001 0.000 0.211 383 L C 1.839 178.825 176.870 0.193 0.000 1.107 383 L CA 0.732 55.702 54.840 0.217 0.000 0.783 383 L CB -0.188 42.026 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.726 119.827 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.928 4.170 0.001 0.000 0.248 384 I C 2.502 178.527 176.117 -0.153 0.000 1.117 384 I CA 0.873 62.011 61.300 -0.269 0.000 1.404 384 I CB -0.153 37.568 38.000 -0.466 0.000 1.071 384 I HN 0.343 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 0.001 0.000 0.200 385 Q C 2.412 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.489 57.247 55.803 -0.074 0.000 0.855 385 Q CB -0.345 28.331 28.738 -0.104 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.511 123.386 122.820 0.093 0.000 1.898 386 A HA -0.149 4.171 4.320 0.001 0.000 0.216 386 A C 2.377 179.966 177.584 0.009 0.000 1.181 386 A CA 1.855 53.996 52.037 0.175 0.000 0.620 386 A CB -0.660 18.559 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.768 114.799 115.700 -0.221 0.000 2.382 387 S HA -0.192 4.278 4.470 0.001 0.000 0.228 387 S C 2.211 176.665 174.600 -0.244 0.000 1.027 387 S CA 1.471 59.331 58.200 -0.567 0.000 0.991 387 S CB -0.402 62.388 63.200 -0.683 0.000 0.823 387 S HN 0.609 nan 8.310 nan 0.000 0.469 388 R N 0.506 120.928 120.500 -0.131 0.000 2.083 388 R HA -0.071 4.270 4.340 0.001 0.000 0.237 388 R C 2.374 178.685 176.300 0.018 0.000 1.137 388 R CA 1.490 57.530 56.100 -0.100 0.000 0.951 388 R CB -0.725 29.457 30.300 -0.197 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.096 123.993 122.820 0.129 0.000 1.902 389 A HA -0.147 4.173 4.320 0.001 0.000 0.217 389 A C 2.173 179.806 177.584 0.081 0.000 1.181 389 A CA 1.513 53.665 52.037 0.192 0.000 0.623 389 A CB -0.506 18.580 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.443 390 I N -0.430 120.149 120.570 0.016 0.000 2.226 390 I HA -0.197 3.973 4.170 0.001 0.000 0.245 390 I C 2.299 178.405 176.117 -0.019 0.000 1.100 390 I CA 1.177 62.472 61.300 -0.007 0.000 1.374 390 I CB -0.366 37.588 38.000 -0.076 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.306 120.478 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.118 4.350 0.001 0.000 0.194 391 E C 1.017 177.617 176.600 0.000 0.000 0.989 391 E CA 1.018 57.394 56.400 -0.039 0.000 0.824 391 E CB -0.305 29.356 29.700 -0.066 0.000 0.756 391 E HN 0.393 nan 8.360 nan 0.000 0.477 392 D N -0.606 119.819 120.400 0.042 0.000 2.325 392 D HA 0.078 4.719 4.640 0.001 0.000 0.234 392 D C 0.926 177.259 176.300 0.056 0.000 1.122 392 D CA 0.542 54.589 54.000 0.079 0.000 0.850 392 D CB -0.133 40.793 40.800 0.209 0.000 0.921 392 D HN 0.219 nan 8.370 nan 0.000 0.513 393 G N 0.402 109.222 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 393 G HA3 -0.302 3.658 3.960 0.001 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.263 45.379 45.100 0.026 0.000 0.642 393 G HN 0.425 nan 8.290 nan 0.000 0.536 394 I N 0.910 121.497 120.570 0.028 0.000 2.529 394 I HA 0.121 4.291 4.170 0.001 0.000 0.284 394 I C 0.412 176.548 176.117 0.032 0.000 1.082 394 I CA -0.565 60.746 61.300 0.018 0.000 1.406 394 I CB 0.606 38.608 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.954 124.668 118.700 0.022 0.000 3.193 395 N HA 0.095 4.836 4.740 0.001 0.000 0.312 395 N C -0.590 174.921 175.510 0.002 0.000 1.261 395 N CA -0.150 52.911 53.050 0.017 0.000 1.208 395 N CB -0.092 38.399 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.602 122.862 121.223 0.063 0.000 2.283 396 L HA 0.188 4.529 4.340 0.001 0.000 0.287 396 L C 0.988 177.951 176.870 0.156 0.000 1.073 396 L CA 0.190 55.094 54.840 0.107 0.000 0.822 396 L CB 0.696 42.890 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.761 124.102 120.400 -0.098 0.000 2.353 397 K HA 0.489 4.809 4.320 0.001 0.000 0.195 397 K C 0.405 176.762 176.600 -0.406 0.000 1.031 397 K CA 0.404 56.604 56.287 -0.145 0.000 1.079 397 K CB 0.801 33.147 32.500 -0.257 0.000 0.857 397 K HN 0.735 nan 8.250 nan 0.000 0.535 398 G N 0.097 108.597 108.800 -0.500 0.000 2.547 398 G HA2 0.382 4.343 3.960 0.001 0.000 0.291 398 G HA3 0.382 4.343 3.960 0.001 0.000 0.291 398 G C -2.321 172.354 174.900 -0.374 0.000 1.471 398 G CA -0.642 43.927 45.100 -0.885 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.367 120.375 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.831 175.124 175.900 0.091 0.000 0.996 399 Y CA -1.156 56.934 58.100 -0.015 0.000 1.046 399 Y CB 2.115 40.697 38.460 0.204 0.000 1.226 399 Y HN 0.488 nan 8.280 nan 0.000 0.445 400 M N 6.265 125.623 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.720 4.480 0.001 0.000 0.286 400 M C -0.999 175.073 176.300 -0.380 0.000 0.907 400 M CA -0.817 54.352 55.300 -0.217 0.000 0.935 400 M CB 1.492 33.976 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.226 123.271 120.200 -0.259 0.000 2.384 401 E HA -0.003 4.347 4.350 0.001 0.000 0.266 401 E C -0.860 175.791 176.600 0.084 0.000 1.012 401 E CA -0.289 56.028 56.400 -0.139 0.000 0.901 401 E CB 0.886 30.550 29.700 -0.061 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.750 126.063 121.300 0.022 0.000 2.303 402 W HA 0.213 4.874 4.660 0.001 0.000 0.318 402 W C -0.533 176.088 176.519 0.170 0.000 1.362 402 W CA 0.335 57.752 57.345 0.120 0.000 1.234 402 W CB 0.358 29.970 29.460 0.253 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.263 119.283 115.700 -1.134 0.000 3.131 403 S HA -0.283 4.188 4.470 0.001 0.000 0.767 403 S C 0.281 174.681 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.770 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 6.285 127.391 121.223 -0.196 0.000 2.093 404 L HA 0.322 4.662 4.340 0.001 0.000 0.208 404 L C 0.903 177.767 176.870 -0.010 0.000 1.085 404 L CA 2.350 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 -2.354 117.196 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.936 4.480 0.001 0.000 0.290 405 M C -1.265 174.985 176.300 -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 33.860 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.912 123.272 120.400 -0.067 0.000 2.472 406 D HA 0.275 4.915 4.640 0.001 0.000 0.237 406 D C -0.667 175.727 176.300 0.157 0.000 1.141 406 D CA 0.754 54.770 54.000 0.027 0.000 0.875 406 D CB 0.397 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 -0.287 118.545 118.700 0.220 0.000 3.278 407 N HA 0.281 5.022 4.740 0.001 0.000 0.307 407 N C -1.213 174.367 175.510 0.117 0.000 1.551 407 N CA -0.926 52.260 53.050 0.227 0.000 0.794 407 N CB 0.092 38.585 38.487 0.010 0.000 1.770 407 N HN 0.218 nan 8.380 nan 0.000 0.612 408 F N 0.913 120.704 119.950 -0.266 0.000 2.490 408 F HA 0.244 4.771 4.527 0.001 0.000 0.357 408 F C 0.702 176.060 175.800 -0.736 0.000 1.166 408 F CA -0.383 57.127 58.000 -0.818 0.000 1.116 408 F CB 0.260 38.730 39.000 -0.883 0.000 1.171 408 F HN 0.579 nan 8.300 nan 0.000 0.576 409 E N 7.147 126.805 120.200 -0.903 0.000 2.515 409 E HA 0.141 4.491 4.350 0.001 0.000 0.315 409 E C -0.132 176.054 176.600 -0.689 0.000 1.523 409 E CA 0.087 56.109 56.400 -0.630 0.000 1.704 409 E CB -0.592 29.007 29.700 -0.169 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.584 121.283 121.300 -1.003 0.000 2.259 410 W HA -0.477 4.183 4.660 0.001 0.000 0.293 410 W C 1.895 178.134 176.519 -0.467 0.000 1.351 410 W CA 1.109 57.939 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.411 29.460 -0.570 0.000 0.892 410 W HN 0.306 nan 8.180 nan 0.000 0.520 411 A N -0.101 122.956 122.820 0.395 0.000 2.070 411 A HA -0.158 4.162 4.320 0.001 0.000 0.220 411 A C 1.633 179.310 177.584 0.155 0.000 1.159 411 A CA 1.994 54.285 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 -0.638 119.584 120.200 0.037 0.000 2.427 412 E HA 0.206 4.556 4.350 0.001 0.000 0.196 412 E C 1.443 177.945 176.600 -0.162 0.000 1.028 412 E CA 0.656 57.042 56.400 -0.024 0.000 0.864 412 E CB -0.469 29.234 29.700 0.005 0.000 0.813 412 E HN 0.680 nan 8.360 nan 0.000 0.514 413 G N 1.011 109.563 108.800 -0.413 0.000 2.539 413 G HA2 -0.345 3.615 3.960 0.001 0.000 0.256 413 G HA3 -0.345 3.615 3.960 0.001 0.000 0.256 413 G C 0.310 174.818 174.900 -0.654 0.000 1.233 413 G CA 0.255 45.038 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 0.327 4.878 4.550 0.000 0.000 0.270 414 Y C 2.805 178.640 175.900 -0.109 0.000 1.152 414 Y CA 1.172 59.064 58.100 -0.345 0.000 1.292 414 Y CB -0.118 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 0.178 109.005 108.800 0.045 0.000 2.450 415 G HA2 -0.154 3.807 3.960 0.001 0.000 0.220 415 G HA3 -0.154 3.807 3.960 0.001 0.000 0.220 415 G C 0.880 175.810 174.900 0.048 0.000 1.130 415 G CA 0.496 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 0.020 0.000 2.108 416 M HA 0.389 4.869 4.480 0.001 0.000 0.354 416 M C -0.294 176.050 176.300 0.074 0.000 1.229 416 M CA -0.155 55.142 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 2.338 122.833 120.500 -0.008 0.000 2.255 417 R HA 0.396 4.736 4.340 0.001 0.000 0.326 417 R C -0.255 176.008 176.300 -0.061 0.000 0.986 417 R CA -0.174 55.953 56.100 0.044 0.000 0.847 417 R CB 1.032 31.351 30.300 0.032 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.176 120.111 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.781 4.527 0.003 0.000 0.308 418 F C 1.531 177.294 175.800 -0.062 0.000 1.095 418 F CA -0.280 57.710 58.000 -0.016 0.000 1.244 418 F CB 0.930 39.994 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.049 108.896 108.800 0.079 0.000 2.537 419 G HA2 0.361 4.322 3.960 0.001 0.000 0.273 419 G HA3 0.361 4.322 3.960 0.001 0.000 0.273 419 G C 0.730 175.662 174.900 0.054 0.000 1.189 419 G CA -0.429 44.676 45.100 0.009 0.000 0.881 419 G HN 0.171 nan 8.290 nan 0.000 0.535 420 L N -0.207 121.065 121.223 0.082 0.000 2.375 420 L HA 0.142 4.483 4.340 0.001 0.000 0.215 420 L C 0.266 177.210 176.870 0.123 0.000 1.108 420 L CA 0.302 55.241 54.840 0.165 0.000 0.830 420 L CB 0.070 42.297 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.232 119.701 119.914 0.033 0.000 2.409 421 V HA 0.210 4.331 4.120 0.001 0.000 0.291 421 V C -0.120 175.932 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.402 33.135 31.823 -0.149 0.000 0.990 421 V HN 0.125 nan 8.190 nan 0.000 0.430 422 H N 4.564 123.543 119.070 -0.152 0.000 2.722 422 H HA 0.429 4.987 4.556 0.003 0.000 0.328 422 H C -1.224 173.974 175.328 -0.217 0.000 1.067 422 H CA 0.052 56.004 56.048 -0.159 0.000 1.447 422 H CB 1.547 31.223 29.762 -0.144 0.000 1.469 422 H HN 0.405 nan 8.280 nan 0.000 0.544 423 V N 6.603 126.054 119.914 -0.772 0.000 2.444 423 V HA 0.031 4.152 4.120 0.001 0.000 0.294 423 V C 0.248 175.739 176.094 -1.004 0.000 1.022 423 V CA -0.920 60.970 62.300 -0.685 0.000 0.850 423 V CB 1.567 33.025 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.815 123.915 120.400 -0.500 0.000 2.365 424 D HA 0.135 4.775 4.640 0.001 0.000 0.237 424 D C 0.380 176.459 176.300 -0.369 0.000 1.190 424 D CA -0.184 53.620 54.000 -0.327 0.000 0.867 424 D CB 0.978 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 1.952 122.146 120.300 -0.176 0.000 2.483 425 Y HA -0.129 4.421 4.550 0.001 0.000 0.291 425 Y C 1.930 177.722 175.900 -0.179 0.000 1.143 425 Y CA 0.541 58.489 58.100 -0.253 0.000 1.289 425 Y CB 0.048 38.255 38.460 -0.421 0.000 0.983 425 Y HN 0.404 nan 8.280 nan 0.000 0.556 426 D N -1.219 119.182 120.400 0.001 0.000 2.183 426 D HA -0.072 4.568 4.640 0.001 0.000 0.205 426 D C 2.036 178.324 176.300 -0.019 0.000 0.962 426 D CA 1.896 55.894 54.000 -0.003 0.000 0.849 426 D CB -0.273 40.531 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.042 112.491 114.554 -0.035 0.000 3.023 427 T HA 0.196 4.547 4.350 0.001 0.000 0.253 427 T C 1.386 176.057 174.700 -0.049 0.000 1.038 427 T CA -0.197 61.882 62.100 -0.035 0.000 0.962 427 T CB 0.215 69.064 68.868 -0.032 0.000 1.018 427 T HN 0.115 nan 8.240 nan 0.000 0.521 428 L N 0.304 121.481 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.194 4.340 0.001 0.000 0.424 428 L C -0.083 176.732 176.870 -0.093 0.000 1.152 428 L CA -0.214 54.572 54.840 -0.090 0.000 0.974 428 L CB -2.118 39.913 42.059 -0.047 0.000 2.012 428 L HN 0.265 nan 8.230 nan 0.000 0.922 429 V N 0.856 120.717 119.914 -0.088 0.000 2.555 429 V HA 0.192 4.312 4.120 0.001 0.000 0.286 429 V C 1.034 177.077 176.094 -0.086 0.000 1.044 429 V CA 0.039 62.296 62.300 -0.072 0.000 1.026 429 V CB 1.358 33.151 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.006 123.453 120.500 -0.089 0.000 2.294 430 R HA 0.622 4.963 4.340 0.001 0.000 0.319 430 R C -0.708 175.529 176.300 -0.105 0.000 0.984 430 R CA -0.425 55.610 56.100 -0.107 0.000 0.861 430 R CB 1.503 31.727 30.300 -0.127 0.000 1.104 430 R HN 0.697 nan 8.270 nan 0.000 0.451 431 T N 4.394 118.895 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 0.001 0.000 0.291 431 T C -2.585 172.002 174.700 -0.188 0.000 0.998 431 T CA -1.776 60.252 62.100 -0.119 0.000 0.967 431 T CB 1.972 70.783 68.868 -0.094 0.000 0.954 431 T HN 0.238 nan 8.240 nan 0.000 0.441 432 P HA 0.186 nan 4.420 nan 0.000 0.267 432 P C -0.019 177.087 177.300 -0.324 0.000 1.205 432 P CA -0.222 62.519 63.100 -0.598 0.000 0.765 432 P CB 0.561 31.587 31.700 -1.123 0.000 0.828 433 K N 2.153 122.447 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.438 4.320 0.001 0.000 0.240 433 K C 0.820 177.445 176.600 0.043 0.000 1.031 433 K CA -0.454 55.811 56.287 -0.035 0.000 0.909 433 K CB 0.240 32.760 32.500 0.032 0.000 1.097 433 K HN 0.305 nan 8.250 nan 0.000 0.492 434 D N 0.284 120.771 120.400 0.145 0.000 2.178 434 D HA -0.137 4.504 4.640 0.001 0.000 0.201 434 D C 1.859 178.344 176.300 0.309 0.000 0.980 434 D CA 1.446 55.622 54.000 0.294 0.000 0.842 434 D CB -0.210 40.739 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.231 115.604 115.700 0.226 0.000 2.399 435 S HA -0.187 4.283 4.470 0.001 0.000 0.231 435 S C 1.997 176.823 174.600 0.375 0.000 1.022 435 S CA 0.359 58.731 58.200 0.287 0.000 0.983 435 S CB -0.802 62.510 63.200 0.186 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.086 122.074 119.950 0.064 0.000 2.051 436 F HA -0.104 4.423 4.527 0.001 0.000 0.296 436 F C 2.118 177.918 175.800 0.001 0.000 1.122 436 F CA 1.434 59.410 58.000 -0.039 0.000 1.201 436 F CB -0.564 38.237 39.000 -0.331 0.000 0.978 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.400 119.130 120.300 0.384 0.000 2.274 437 Y HA -0.216 4.333 4.550 -0.001 0.000 0.290 437 Y C 2.129 178.093 175.900 0.107 0.000 1.145 437 Y CA 1.316 59.538 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 -0.550 120.853 121.300 0.172 0.000 2.378 438 W HA -0.281 4.380 4.660 0.002 0.000 0.313 438 W C 2.361 178.898 176.519 0.030 0.000 1.197 438 W CA 1.745 59.145 57.345 0.091 0.000 1.304 438 W CB -1.060 28.468 29.460 0.114 0.000 1.148 438 W HN 0.119 nan 8.180 nan 0.000 0.494 439 Y N 2.084 122.362 120.300 -0.037 0.000 2.207 439 Y HA -0.253 4.297 4.550 0.001 0.000 0.287 439 Y C 2.574 178.158 175.900 -0.528 0.000 1.156 439 Y CA 2.475 60.359 58.100 -0.359 0.000 1.182 439 Y CB -0.992 37.450 38.460 -0.030 0.000 0.979 439 Y HN 0.106 nan 8.280 nan 0.000 0.521 440 K N -0.574 119.556 120.400 -0.451 0.000 2.032 440 K HA -0.150 4.170 4.320 0.001 0.000 0.209 440 K C 2.326 178.611 176.600 -0.525 0.000 1.048 440 K CA 1.639 57.611 56.287 -0.524 0.000 0.927 440 K CB -0.757 31.533 32.500 -0.349 0.000 0.712 440 K HN 0.411 nan 8.250 nan 0.000 0.441 441 G N 0.408 108.930 108.800 -0.464 0.000 2.408 441 G HA2 -0.180 3.780 3.960 0.001 0.000 0.217 441 G HA3 -0.180 3.780 3.960 0.001 0.000 0.217 441 G C 1.479 175.960 174.900 -0.698 0.000 1.150 441 G CA 0.834 45.640 45.100 -0.491 0.000 0.776 441 G HN 0.212 nan 8.290 nan 0.000 0.542 442 V N 1.242 120.608 119.914 -0.913 0.000 2.343 442 V HA -0.148 3.973 4.120 0.001 0.000 0.247 442 V C 2.777 178.166 176.094 -1.175 0.000 1.051 442 V CA 1.482 63.163 62.300 -1.033 0.000 1.036 442 V CB -0.379 30.739 31.823 -1.174 0.000 0.654 442 V HN 0.396 nan 8.190 nan 0.000 0.451 443 I N -0.051 119.732 120.570 -1.312 0.000 2.226 443 I HA -0.233 3.937 4.170 0.001 0.000 0.245 443 I C 2.722 178.396 176.117 -0.738 0.000 1.100 443 I CA 1.793 62.277 61.300 -1.361 0.000 1.374 443 I CB -0.475 36.888 38.000 -1.062 0.000 1.057 443 I HN 0.335 nan 8.210 nan 0.000 0.413 444 S N 0.727 116.082 115.700 -0.576 0.000 2.356 444 S HA -0.168 4.303 4.470 0.001 0.000 0.223 444 S C 2.220 176.619 174.600 -0.336 0.000 1.032 444 S CA 1.383 59.363 58.200 -0.366 0.000 1.005 444 S CB -0.106 62.904 63.200 -0.316 0.000 0.867 444 S HN 0.304 nan 8.310 nan 0.000 0.449 445 R N -0.287 119.904 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.425 4.340 0.001 0.000 0.232 445 R C 1.906 177.969 176.300 -0.395 0.000 1.131 445 R CA 0.940 56.650 56.100 -0.652 0.000 0.955 445 R CB -0.449 29.027 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.759 107.847 108.800 -0.324 0.000 2.175 446 G HA2 -0.181 3.780 3.960 0.001 0.000 0.244 446 G HA3 -0.181 3.780 3.960 0.001 0.000 0.244 446 G C -0.178 174.965 174.900 0.404 0.000 0.982 446 G CA 0.319 45.508 45.100 0.148 0.000 0.641 446 G HN 0.378 nan 8.290 nan 0.000 0.527 447 W N -2.067 119.317 121.300 0.140 0.000 3.039 447 W HA 0.819 5.480 4.660 0.001 0.000 0.354 447 W C -1.735 174.867 176.519 0.138 0.000 1.206 447 W CA -1.753 55.724 57.345 0.220 0.000 1.134 447 W CB 1.006 30.537 29.460 0.118 0.000 1.493 447 W HN 0.445 nan 8.180 nan 0.000 0.591 448 L N 2.383 123.946 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 0.001 0.000 0.270 448 L C -1.125 176.060 176.870 0.525 0.000 0.972 448 L CA -0.258 54.825 54.840 0.404 0.000 0.836 448 L CB 1.486 43.790 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.090 125.756 120.400 0.445 0.000 2.500 449 D HA 0.382 5.022 4.640 0.001 0.000 0.219 449 D C -0.978 175.502 176.300 0.299 0.000 1.137 449 D CA 0.073 54.296 54.000 0.372 0.000 0.946 449 D CB 0.302 41.349 40.800 0.411 0.000 1.022 449 D HN 0.351 nan 8.370 nan 0.000 0.518 450 L N 0.000 121.423 121.223 0.333 0.000 2.949 450 L HA 0.000 4.341 4.340 0.001 0.000 0.249 450 L CA 0.000 55.023 54.840 0.305 0.000 0.813 450 L CB 0.000 42.261 42.059 0.336 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502