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 1brr_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQITGRPEWI WLALGTALMG LGTLYFLVKG MGVSDPDAKK FYAITTLVPA DATA SEQUENCE IAFTMYLSML LGYGLTMVPF GGEQNPIYWA RYADWLFTTP LLLLDLALLV DATA SEQUENCE DADQGTILAL VGADGIMIGT GLVGALTKVY SYRFVWWAIS TAAMLYILYV DATA SEQUENCE LFFGFTSKAE SMRPEVASTF KVLRNVTVVL WSAYPVVWLI GSEGAGIVPL DATA SEQUENCE NIETLLFMVL DVSAKVGFGL ILLRSRAIFG E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 2 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 3 Q N -0.293 119.503 119.800 -0.006 0.000 2.453 3 Q HA 0.135 4.466 4.340 -0.014 0.000 0.294 3 Q C 1.415 177.427 176.000 0.020 0.000 1.295 3 Q CA 1.881 57.697 55.803 0.022 0.000 0.853 3 Q CB -2.925 25.828 28.738 0.025 0.000 1.193 3 Q HN 2.692 nan 8.270 nan 0.000 0.461 4 I N 0.915 121.494 120.570 0.014 0.000 3.311 4 I HA 0.402 4.564 4.170 -0.014 0.000 0.304 4 I C 1.132 177.274 176.117 0.042 0.000 1.245 4 I CA 1.777 63.085 61.300 0.014 0.000 1.369 4 I CB -0.948 37.061 38.000 0.016 0.000 1.433 4 I HN 1.002 nan 8.210 nan 0.000 0.525 5 T N 3.778 118.348 114.554 0.028 0.000 2.923 5 T HA 0.675 5.016 4.350 -0.014 0.000 0.282 5 T C 1.634 176.377 174.700 0.071 0.000 1.137 5 T CA 0.997 63.137 62.100 0.067 0.000 0.958 5 T CB 0.591 69.457 68.868 -0.003 0.000 1.961 5 T HN 2.564 nan 8.240 nan 0.000 0.586 6 G N 0.824 109.685 108.800 0.103 0.000 2.225 6 G HA2 -0.283 3.669 3.960 -0.014 0.000 0.272 6 G HA3 -0.283 3.669 3.960 -0.014 0.000 0.272 6 G C 0.808 175.774 174.900 0.110 0.000 0.996 6 G CA 1.629 46.791 45.100 0.103 0.000 0.710 6 G HN 0.757 nan 8.290 nan 0.000 0.522 7 R N -1.368 119.217 120.500 0.141 0.000 2.944 7 R HA 0.173 4.505 4.340 -0.014 0.000 0.086 7 R C -1.241 175.197 176.300 0.231 0.000 0.817 7 R CA 1.123 57.303 56.100 0.133 0.000 2.369 7 R CB -0.758 29.569 30.300 0.045 0.000 1.534 7 R HN 0.282 nan 8.270 nan 0.000 0.491 8 P HA -0.052 nan 4.420 nan 0.000 0.214 8 P C 0.418 177.746 177.300 0.046 0.000 1.162 8 P CA 1.266 64.448 63.100 0.137 0.000 0.874 8 P CB -0.017 31.739 31.700 0.093 0.000 0.784 9 E N 0.583 120.827 120.200 0.074 0.000 2.512 9 E HA -0.137 4.204 4.350 -0.014 0.000 0.195 9 E C 1.623 178.183 176.600 -0.066 0.000 1.083 9 E CA 0.295 56.689 56.400 -0.011 0.000 0.873 9 E CB -1.403 28.431 29.700 0.223 0.000 0.897 9 E HN 0.546 nan 8.360 nan 0.000 0.514 10 W N 1.174 122.433 121.300 -0.068 0.000 2.338 10 W HA -0.182 4.469 4.660 -0.015 0.000 0.304 10 W C 1.665 178.148 176.519 -0.060 0.000 1.212 10 W CA 0.663 57.987 57.345 -0.036 0.000 1.264 10 W CB -1.137 28.301 29.460 -0.037 0.000 1.142 10 W HN 0.092 nan 8.180 nan 0.000 0.512 11 I N 0.221 119.697 120.570 -1.825 0.000 2.286 11 I HA -0.249 3.913 4.170 -0.014 0.000 0.248 11 I C 2.429 178.173 176.117 -0.622 0.000 1.115 11 I CA 2.072 62.338 61.300 -1.724 0.000 1.392 11 I CB -0.500 36.476 38.000 -1.707 0.000 1.065 11 I HN -0.018 nan 8.210 nan 0.000 0.418 12 W N 0.673 121.765 121.300 -0.346 0.000 2.379 12 W HA -0.171 4.480 4.660 -0.015 0.000 0.307 12 W C 2.459 178.948 176.519 -0.051 0.000 1.200 12 W CA 0.173 57.428 57.345 -0.150 0.000 1.297 12 W CB -0.426 28.991 29.460 -0.072 0.000 1.140 12 W HN 0.069 nan 8.180 nan 0.000 0.507 13 L N 0.285 121.633 121.223 0.208 0.000 2.083 13 L HA -0.202 4.130 4.340 -0.014 0.000 0.209 13 L C 2.685 179.688 176.870 0.222 0.000 1.083 13 L CA 1.275 56.256 54.840 0.235 0.000 0.752 13 L CB -1.164 40.945 42.059 0.084 0.000 0.899 13 L HN 0.014 nan 8.230 nan 0.000 0.433 14 A N -0.299 122.576 122.820 0.091 0.000 1.930 14 A HA -0.172 4.140 4.320 -0.014 0.000 0.217 14 A C 2.183 179.800 177.584 0.055 0.000 1.175 14 A CA 1.268 53.358 52.037 0.089 0.000 0.627 14 A CB -0.532 18.498 19.000 0.050 0.000 0.815 14 A HN 0.280 nan 8.150 nan 0.000 0.443 15 L N 0.135 121.367 121.223 0.015 0.000 2.056 15 L HA 0.017 4.349 4.340 -0.014 0.000 0.207 15 L C 2.438 179.293 176.870 -0.025 0.000 1.078 15 L CA 2.132 56.982 54.840 0.017 0.000 0.749 15 L CB -1.243 40.860 42.059 0.073 0.000 0.901 15 L HN 0.322 nan 8.230 nan 0.000 0.433 16 G N -2.197 106.572 108.800 -0.052 0.000 2.432 16 G HA2 -0.231 3.720 3.960 -0.014 0.000 0.219 16 G HA3 -0.231 3.720 3.960 -0.014 0.000 0.219 16 G C 1.413 176.077 174.900 -0.393 0.000 1.135 16 G CA 1.204 46.062 45.100 -0.404 0.000 0.767 16 G HN 0.433 nan 8.290 nan 0.000 0.550 17 T N 1.341 115.867 114.554 -0.047 0.000 2.857 17 T HA 0.152 4.494 4.350 -0.014 0.000 0.266 17 T C 2.824 177.626 174.700 0.170 0.000 1.048 17 T CA 1.185 63.369 62.100 0.139 0.000 1.139 17 T CB -0.220 68.767 68.868 0.199 0.000 0.874 17 T HN 0.351 nan 8.240 nan 0.000 0.455 18 A N 1.489 124.358 122.820 0.081 0.000 1.855 18 A HA 0.040 4.352 4.320 -0.014 0.000 0.215 18 A C 2.293 179.869 177.584 -0.013 0.000 1.191 18 A CA 1.151 53.218 52.037 0.049 0.000 0.613 18 A CB -0.909 18.110 19.000 0.031 0.000 0.829 18 A HN 0.433 nan 8.150 nan 0.000 0.442 19 L N -0.975 120.216 121.223 -0.053 0.000 1.989 19 L HA -0.228 4.104 4.340 -0.014 0.000 0.211 19 L C 2.870 179.680 176.870 -0.101 0.000 1.071 19 L CA 1.390 56.176 54.840 -0.090 0.000 0.749 19 L CB -0.531 41.464 42.059 -0.107 0.000 0.890 19 L HN 0.347 nan 8.230 nan 0.000 0.431 20 M N -0.434 119.114 119.600 -0.088 0.000 2.202 20 M HA -0.138 4.333 4.480 -0.014 0.000 0.262 20 M C 2.250 178.528 176.300 -0.036 0.000 1.063 20 M CA 1.844 57.121 55.300 -0.038 0.000 1.097 20 M CB -1.427 31.172 32.600 -0.001 0.000 1.382 20 M HN 0.387 nan 8.290 nan 0.000 0.413 21 G N -0.345 108.415 108.800 -0.066 0.000 2.411 21 G HA2 -0.039 3.912 3.960 -0.014 0.000 0.213 21 G HA3 -0.039 3.912 3.960 -0.014 0.000 0.213 21 G C 1.653 176.412 174.900 -0.236 0.000 1.166 21 G CA 0.026 44.937 45.100 -0.315 0.000 0.802 21 G HN 0.360 nan 8.290 nan 0.000 0.533 22 L N 0.808 121.941 121.223 -0.150 0.000 2.072 22 L HA 0.067 4.399 4.340 -0.014 0.000 0.205 22 L C 3.141 179.924 176.870 -0.144 0.000 1.079 22 L CA 0.926 55.695 54.840 -0.119 0.000 0.752 22 L CB -0.651 41.353 42.059 -0.093 0.000 0.906 22 L HN 0.313 nan 8.230 nan 0.000 0.436 23 G N -0.658 108.015 108.800 -0.211 0.000 2.450 23 G HA2 -0.230 3.721 3.960 -0.014 0.000 0.220 23 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.220 23 G C 1.573 176.195 174.900 -0.462 0.000 1.130 23 G CA 1.376 46.243 45.100 -0.389 0.000 0.760 23 G HN 0.286 nan 8.290 nan 0.000 0.557 24 T N 1.229 115.654 114.554 -0.215 0.000 2.809 24 T HA 0.063 4.405 4.350 -0.014 0.000 0.260 24 T C 2.294 176.971 174.700 -0.038 0.000 1.039 24 T CA 0.290 62.340 62.100 -0.084 0.000 1.141 24 T CB -0.134 68.698 68.868 -0.060 0.000 0.869 24 T HN -0.013 nan 8.240 nan 0.000 0.437 25 L N 0.485 121.661 121.223 -0.077 0.000 2.127 25 L HA -0.090 4.241 4.340 -0.014 0.000 0.211 25 L C 2.189 179.068 176.870 0.015 0.000 1.089 25 L CA 1.818 56.636 54.840 -0.036 0.000 0.757 25 L CB -1.106 40.918 42.059 -0.058 0.000 0.899 25 L HN 0.352 nan 8.230 nan 0.000 0.434 26 Y N 0.181 120.412 120.300 -0.115 0.000 2.089 26 Y HA -0.261 4.281 4.550 -0.014 0.000 0.282 26 Y C 2.412 178.386 175.900 0.123 0.000 1.139 26 Y CA 1.601 59.661 58.100 -0.066 0.000 1.123 26 Y CB -0.459 37.874 38.460 -0.212 0.000 0.980 26 Y HN 0.031 nan 8.280 nan 0.000 0.493 27 F N -0.132 119.866 119.950 0.080 0.000 2.494 27 F HA -0.124 4.394 4.527 -0.014 0.000 0.298 27 F C 2.021 177.855 175.800 0.057 0.000 1.106 27 F CA 0.592 58.616 58.000 0.040 0.000 1.452 27 F CB -1.032 38.032 39.000 0.107 0.000 1.085 27 F HN 0.193 nan 8.300 nan 0.000 0.569 28 L N -1.080 120.253 121.223 0.184 0.000 2.189 28 L HA 0.005 4.336 4.340 -0.014 0.000 0.199 28 L C 1.513 178.413 176.870 0.050 0.000 1.074 28 L CA 0.458 55.368 54.840 0.116 0.000 0.783 28 L CB -0.160 41.941 42.059 0.069 0.000 0.955 28 L HN -0.268 nan 8.230 nan 0.000 0.460 29 V N 0.330 120.241 119.914 -0.005 0.000 3.413 29 V HA -0.059 4.053 4.120 -0.014 0.000 0.344 29 V C 1.238 177.277 176.094 -0.092 0.000 1.225 29 V CA 0.779 63.054 62.300 -0.041 0.000 1.324 29 V CB -0.663 31.136 31.823 -0.040 0.000 1.161 29 V HN 0.377 nan 8.190 nan 0.000 0.432 30 K N 0.054 120.421 120.400 -0.054 0.000 2.598 30 K HA 0.151 4.462 4.320 -0.014 0.000 0.214 30 K C 1.777 178.428 176.600 0.085 0.000 1.575 30 K CA 0.710 56.972 56.287 -0.040 0.000 1.042 30 K CB 0.722 33.124 32.500 -0.164 0.000 1.338 30 K HN 0.411 nan 8.250 nan 0.000 0.590 31 G N 1.719 110.581 108.800 0.104 0.000 2.985 31 G HA2 -0.050 3.901 3.960 -0.014 0.000 0.209 31 G HA3 -0.050 3.901 3.960 -0.014 0.000 0.209 31 G C 1.274 176.051 174.900 -0.205 0.000 1.165 31 G CA -0.092 44.907 45.100 -0.168 0.000 0.776 31 G HN 0.021 nan 8.290 nan 0.000 0.541 32 M N 1.583 121.128 119.600 -0.092 0.000 2.758 32 M HA -0.186 4.286 4.480 -0.014 0.000 0.262 32 M C 2.370 178.609 176.300 -0.102 0.000 1.052 32 M CA 1.990 57.244 55.300 -0.076 0.000 1.059 32 M CB -1.705 30.865 32.600 -0.051 0.000 1.265 32 M HN 0.214 nan 8.290 nan 0.000 0.486 33 G N -0.966 107.766 108.800 -0.112 0.000 2.620 33 G HA2 0.177 4.128 3.960 -0.014 0.000 0.180 33 G HA3 0.177 4.128 3.960 -0.014 0.000 0.180 33 G C 0.090 174.900 174.900 -0.150 0.000 1.545 33 G CA 0.858 45.895 45.100 -0.106 0.000 0.866 33 G HN 0.480 nan 8.290 nan 0.000 0.432 34 V N -0.220 119.587 119.914 -0.177 0.000 3.708 34 V HA -0.176 3.935 4.120 -0.014 0.000 0.505 34 V C 1.050 177.073 176.094 -0.119 0.000 0.682 34 V CA 0.791 62.970 62.300 -0.202 0.000 2.034 34 V CB -1.482 30.102 31.823 -0.398 0.000 2.447 34 V HN 0.692 nan 8.190 nan 0.000 0.509 35 S N 1.339 116.995 115.700 -0.073 0.000 2.591 35 S HA 0.074 4.536 4.470 -0.014 0.000 0.235 35 S C 0.649 175.227 174.600 -0.037 0.000 1.074 35 S CA 0.522 58.693 58.200 -0.048 0.000 0.925 35 S CB 0.111 63.291 63.200 -0.032 0.000 0.818 35 S HN 1.049 nan 8.310 nan 0.000 0.535 36 D N 4.266 124.655 120.400 -0.018 0.000 2.570 36 D HA 0.007 4.638 4.640 -0.014 0.000 0.243 36 D C -1.257 175.036 176.300 -0.011 0.000 1.171 36 D CA -1.081 52.917 54.000 -0.003 0.000 0.879 36 D CB 0.859 41.686 40.800 0.044 0.000 1.143 36 D HN 0.073 nan 8.370 nan 0.000 0.511 37 P HA -0.157 nan 4.420 nan 0.000 0.219 37 P C 0.559 177.829 177.300 -0.050 0.000 1.146 37 P CA 1.039 64.113 63.100 -0.043 0.000 0.808 37 P CB 0.356 32.023 31.700 -0.055 0.000 0.779 38 D N 0.102 120.482 120.400 -0.034 0.000 2.103 38 D HA -0.029 4.602 4.640 -0.014 0.000 0.199 38 D C 2.241 178.537 176.300 -0.007 0.000 0.978 38 D CA 1.360 55.332 54.000 -0.045 0.000 0.829 38 D CB -0.503 40.316 40.800 0.031 0.000 0.981 38 D HN 0.002 nan 8.370 nan 0.000 0.464 39 A N 0.164 123.072 122.820 0.146 0.000 2.067 39 A HA -0.141 4.171 4.320 -0.014 0.000 0.219 39 A C 1.939 179.671 177.584 0.247 0.000 1.158 39 A CA 1.013 53.237 52.037 0.311 0.000 0.661 39 A CB -0.331 18.824 19.000 0.259 0.000 0.801 39 A HN 0.065 nan 8.150 nan 0.000 0.452 40 K N 0.018 120.463 120.400 0.076 0.000 2.097 40 K HA -0.122 4.190 4.320 -0.014 0.000 0.205 40 K C 1.913 178.542 176.600 0.049 0.000 1.050 40 K CA 1.466 57.777 56.287 0.041 0.000 0.938 40 K CB -0.101 32.389 32.500 -0.016 0.000 0.718 40 K HN 0.489 nan 8.250 nan 0.000 0.442 41 K N -0.121 120.239 120.400 -0.067 0.000 1.985 41 K HA -0.141 4.171 4.320 -0.014 0.000 0.210 41 K C 2.003 178.567 176.600 -0.061 0.000 1.047 41 K CA 1.710 57.911 56.287 -0.144 0.000 0.932 41 K CB -0.309 31.978 32.500 -0.356 0.000 0.716 41 K HN 0.017 nan 8.250 nan 0.000 0.439 42 F N 0.263 120.276 119.950 0.106 0.000 2.120 42 F HA -0.229 4.289 4.527 -0.014 0.000 0.300 42 F C 2.306 178.135 175.800 0.048 0.000 1.095 42 F CA 1.286 59.329 58.000 0.071 0.000 1.249 42 F CB -1.000 38.024 39.000 0.039 0.000 0.995 42 F HN 0.049 nan 8.300 nan 0.000 0.480 43 Y N -0.370 120.019 120.300 0.148 0.000 2.242 43 Y HA -0.114 4.428 4.550 -0.014 0.000 0.291 43 Y C 2.440 178.378 175.900 0.063 0.000 1.137 43 Y CA 1.012 59.147 58.100 0.059 0.000 1.181 43 Y CB -0.891 37.592 38.460 0.038 0.000 0.989 43 Y HN 0.022 nan 8.280 nan 0.000 0.527 44 A N 0.378 123.327 122.820 0.216 0.000 1.832 44 A HA -0.155 4.156 4.320 -0.014 0.000 0.214 44 A C 2.236 179.900 177.584 0.134 0.000 1.200 44 A CA 1.765 53.888 52.037 0.143 0.000 0.610 44 A CB -1.064 17.989 19.000 0.088 0.000 0.842 44 A HN 0.392 nan 8.150 nan 0.000 0.444 45 I N -0.049 120.598 120.570 0.128 0.000 2.113 45 I HA -0.272 3.889 4.170 -0.014 0.000 0.242 45 I C 2.268 178.486 176.117 0.167 0.000 1.064 45 I CA 2.058 63.444 61.300 0.144 0.000 1.320 45 I CB -1.158 36.941 38.000 0.165 0.000 1.028 45 I HN 0.259 nan 8.210 nan 0.000 0.406 46 T N -0.231 114.418 114.554 0.158 0.000 3.098 46 T HA -0.069 4.272 4.350 -0.014 0.000 0.266 46 T C 1.623 176.435 174.700 0.187 0.000 1.145 46 T CA 1.260 63.439 62.100 0.131 0.000 1.092 46 T CB -0.233 68.607 68.868 -0.047 0.000 0.908 46 T HN 0.413 nan 8.240 nan 0.000 0.526 47 T N 1.095 115.771 114.554 0.204 0.000 3.023 47 T HA 0.304 4.645 4.350 -0.014 0.000 0.249 47 T C 1.842 176.678 174.700 0.227 0.000 1.050 47 T CA -0.003 62.268 62.100 0.284 0.000 1.088 47 T CB 0.036 69.054 68.868 0.251 0.000 0.946 47 T HN 0.236 nan 8.240 nan 0.000 0.480 48 L N 0.982 122.314 121.223 0.181 0.000 2.156 48 L HA -0.013 4.319 4.340 -0.014 0.000 0.208 48 L C 2.486 179.460 176.870 0.173 0.000 1.095 48 L CA 0.574 55.506 54.840 0.153 0.000 0.770 48 L CB -0.413 41.717 42.059 0.118 0.000 0.914 48 L HN 0.131 nan 8.230 nan 0.000 0.439 49 V N 0.602 120.631 119.914 0.192 0.000 2.255 49 V HA -0.199 3.913 4.120 -0.014 0.000 0.247 49 V C -0.244 175.973 176.094 0.206 0.000 1.051 49 V CA 2.146 64.562 62.300 0.194 0.000 1.018 49 V CB -1.513 30.421 31.823 0.184 0.000 0.641 49 V HN 0.341 nan 8.190 nan 0.000 0.445 50 P HA -0.052 nan 4.420 nan 0.000 0.219 50 P C 1.660 179.078 177.300 0.198 0.000 1.150 50 P CA 1.685 64.900 63.100 0.192 0.000 0.814 50 P CB -0.127 31.676 31.700 0.171 0.000 0.787 51 A N -0.211 122.725 122.820 0.194 0.000 1.858 51 A HA -0.197 4.114 4.320 -0.014 0.000 0.216 51 A C 2.186 179.920 177.584 0.250 0.000 1.190 51 A CA 1.556 53.717 52.037 0.206 0.000 0.617 51 A CB -1.680 17.416 19.000 0.161 0.000 0.827 51 A HN 0.084 nan 8.150 nan 0.000 0.443 52 I N -0.171 120.520 120.570 0.201 0.000 2.163 52 I HA -0.326 3.836 4.170 -0.014 0.000 0.243 52 I C 2.973 179.209 176.117 0.200 0.000 1.085 52 I CA 1.196 62.606 61.300 0.184 0.000 1.347 52 I CB -0.437 37.673 38.000 0.184 0.000 1.044 52 I HN 0.378 nan 8.210 nan 0.000 0.408 53 A N 0.718 123.677 122.820 0.231 0.000 1.933 53 A HA -0.266 4.045 4.320 -0.014 0.000 0.218 53 A C 2.222 179.993 177.584 0.311 0.000 1.175 53 A CA 1.516 53.716 52.037 0.273 0.000 0.628 53 A CB -0.946 18.218 19.000 0.273 0.000 0.814 53 A HN 0.485 nan 8.150 nan 0.000 0.444 54 F N 1.451 121.479 119.950 0.131 0.000 2.095 54 F HA -0.159 4.360 4.527 -0.012 0.000 0.298 54 F C 2.383 178.253 175.800 0.117 0.000 1.104 54 F CA 2.317 60.381 58.000 0.107 0.000 1.232 54 F CB -1.010 38.030 39.000 0.066 0.000 0.987 54 F HN 0.197 nan 8.300 nan 0.000 0.475 55 T N 1.615 116.130 114.554 -0.065 0.000 2.607 55 T HA -0.237 4.105 4.350 -0.014 0.000 0.267 55 T C 2.053 176.658 174.700 -0.159 0.000 1.049 55 T CA 2.156 64.146 62.100 -0.183 0.000 1.162 55 T CB -0.291 68.581 68.868 0.008 0.000 0.863 55 T HN 0.189 nan 8.240 nan 0.000 0.424 56 M N -0.287 119.280 119.600 -0.054 0.000 2.159 56 M HA -0.025 4.447 4.480 -0.014 0.000 0.263 56 M C 2.091 178.277 176.300 -0.190 0.000 1.063 56 M CA 1.487 56.712 55.300 -0.125 0.000 1.110 56 M CB -1.168 31.354 32.600 -0.129 0.000 1.374 56 M HN 0.314 nan 8.290 nan 0.000 0.411 57 Y N 0.293 120.502 120.300 -0.152 0.000 2.293 57 Y HA -0.192 4.351 4.550 -0.012 0.000 0.291 57 Y C 2.329 178.137 175.900 -0.153 0.000 1.137 57 Y CA 1.053 59.072 58.100 -0.135 0.000 1.202 57 Y CB -0.415 38.015 38.460 -0.051 0.000 0.990 57 Y HN 0.090 nan 8.280 nan 0.000 0.537 58 L N -0.269 120.881 121.223 -0.122 0.000 2.083 58 L HA -0.190 4.141 4.340 -0.014 0.000 0.209 58 L C 2.550 179.364 176.870 -0.094 0.000 1.083 58 L CA 2.078 56.819 54.840 -0.165 0.000 0.752 58 L CB -1.012 40.813 42.059 -0.390 0.000 0.899 58 L HN 0.278 nan 8.230 nan 0.000 0.433 59 S N -1.153 114.482 115.700 -0.108 0.000 2.368 59 S HA -0.241 4.220 4.470 -0.014 0.000 0.224 59 S C 1.979 176.585 174.600 0.009 0.000 1.029 59 S CA 1.549 59.737 58.200 -0.020 0.000 0.988 59 S CB -0.627 62.570 63.200 -0.005 0.000 0.838 59 S HN 0.492 nan 8.310 nan 0.000 0.462 60 M N 0.724 120.264 119.600 -0.099 0.000 2.086 60 M HA 0.024 4.496 4.480 -0.014 0.000 0.261 60 M C 2.399 178.729 176.300 0.051 0.000 1.067 60 M CA 1.407 56.669 55.300 -0.062 0.000 1.116 60 M CB -0.749 31.593 32.600 -0.430 0.000 1.348 60 M HN 0.410 nan 8.290 nan 0.000 0.407 61 L N 1.162 122.398 121.223 0.022 0.000 2.042 61 L HA -0.132 4.200 4.340 -0.014 0.000 0.210 61 L C 1.905 178.846 176.870 0.120 0.000 1.076 61 L CA 1.840 56.744 54.840 0.105 0.000 0.749 61 L CB -0.502 41.628 42.059 0.118 0.000 0.893 61 L HN 0.273 nan 8.230 nan 0.000 0.432 62 L N -1.050 120.225 121.223 0.087 0.000 2.599 62 L HA 0.260 4.592 4.340 -0.014 0.000 0.230 62 L C 1.809 178.749 176.870 0.116 0.000 1.141 62 L CA 0.566 55.457 54.840 0.086 0.000 0.877 62 L CB -0.745 41.348 42.059 0.056 0.000 1.009 62 L HN 0.597 nan 8.230 nan 0.000 0.447 63 G N -0.434 108.452 108.800 0.144 0.000 2.490 63 G HA2 -0.446 3.506 3.960 -0.014 0.000 0.214 63 G HA3 -0.446 3.506 3.960 -0.014 0.000 0.214 63 G C 0.810 175.814 174.900 0.174 0.000 1.151 63 G CA 0.410 45.600 45.100 0.149 0.000 0.684 63 G HN 0.245 nan 8.290 nan 0.000 0.518 64 Y N 1.872 122.217 120.300 0.076 0.000 2.132 64 Y HA -0.098 4.446 4.550 -0.010 0.000 0.280 64 Y C 2.592 178.607 175.900 0.192 0.000 1.193 64 Y CA 3.162 61.341 58.100 0.132 0.000 1.157 64 Y CB -0.500 38.027 38.460 0.113 0.000 0.966 64 Y HN 0.435 nan 8.280 nan 0.000 0.511 65 G N 0.012 108.838 108.800 0.045 0.000 2.956 65 G HA2 0.044 3.996 3.960 -0.014 0.000 0.207 65 G HA3 0.044 3.996 3.960 -0.014 0.000 0.207 65 G C 0.136 174.806 174.900 -0.384 0.000 1.162 65 G CA -0.216 44.567 45.100 -0.528 0.000 0.796 65 G HN 0.302 nan 8.290 nan 0.000 0.527 66 L N 0.360 121.559 121.223 -0.040 0.000 2.309 66 L HA 0.698 5.030 4.340 -0.014 0.000 0.282 66 L C -0.532 176.344 176.870 0.010 0.000 1.036 66 L CA -0.335 54.397 54.840 -0.180 0.000 0.806 66 L CB 2.341 44.242 42.059 -0.263 0.000 1.220 66 L HN 0.011 nan 8.230 nan 0.000 0.429 67 T N 3.605 118.157 114.554 -0.004 0.000 2.868 67 T HA 0.505 4.846 4.350 -0.014 0.000 0.306 67 T C -1.052 173.617 174.700 -0.051 0.000 1.224 67 T CA -0.586 61.525 62.100 0.018 0.000 1.012 67 T CB 1.610 70.525 68.868 0.079 0.000 1.221 67 T HN 0.439 nan 8.240 nan 0.000 0.499 68 M N 2.963 122.526 119.600 -0.062 0.000 2.300 68 M HA 0.690 5.161 4.480 -0.014 0.000 0.348 68 M C -1.073 175.195 176.300 -0.055 0.000 1.151 68 M CA -0.482 54.773 55.300 -0.076 0.000 1.046 68 M CB 1.514 34.063 32.600 -0.085 0.000 1.647 68 M HN 0.354 nan 8.290 nan 0.000 0.451 69 V N 5.279 125.162 119.914 -0.052 0.000 2.735 69 V HA 0.636 4.747 4.120 -0.014 0.000 0.310 69 V C -2.488 173.570 176.094 -0.059 0.000 1.061 69 V CA -1.629 60.674 62.300 0.006 0.000 0.913 69 V CB 2.336 34.247 31.823 0.146 0.000 1.005 69 V HN 0.678 nan 8.190 nan 0.000 0.428 70 P HA 0.554 nan 4.420 nan 0.000 0.297 70 P C -1.261 176.092 177.300 0.088 0.000 1.342 70 P CA -0.170 62.905 63.100 -0.041 0.000 0.801 70 P CB 0.314 32.009 31.700 -0.009 0.000 0.920 71 F N -0.158 119.794 119.950 0.002 0.000 2.713 71 F HA 0.671 5.188 4.527 -0.017 0.000 0.311 71 F C 1.017 176.791 175.800 -0.043 0.000 1.141 71 F CA -0.413 57.602 58.000 0.026 0.000 0.939 71 F CB 0.423 39.484 39.000 0.103 0.000 1.325 71 F HN 0.492 nan 8.300 nan 0.000 0.453 72 G N 0.627 109.614 108.800 0.311 0.000 2.916 72 G HA2 0.006 3.957 3.960 -0.014 0.000 0.234 72 G HA3 0.006 3.957 3.960 -0.014 0.000 0.234 72 G C 1.151 175.994 174.900 -0.095 0.000 1.147 72 G CA 1.179 46.248 45.100 -0.051 0.000 0.788 72 G HN 2.456 nan 8.290 nan 0.000 0.536 73 G N -0.727 108.015 108.800 -0.096 0.000 4.511 73 G HA2 0.448 4.399 3.960 -0.014 0.000 0.220 73 G HA3 0.448 4.399 3.960 -0.014 0.000 0.220 73 G C -0.145 174.684 174.900 -0.118 0.000 0.733 73 G CA 1.082 46.124 45.100 -0.096 0.000 0.897 73 G HN 1.467 nan 8.290 nan 0.000 0.691 74 E N 0.061 120.151 120.200 -0.183 0.000 2.442 74 E HA 0.324 4.666 4.350 -0.014 0.000 0.278 74 E C -0.972 175.470 176.600 -0.263 0.000 1.082 74 E CA -1.108 55.180 56.400 -0.186 0.000 0.861 74 E CB 0.031 29.636 29.700 -0.160 0.000 1.462 74 E HN 0.172 nan 8.360 nan 0.000 0.458 75 Q N 1.577 121.255 119.800 -0.203 0.000 2.286 75 Q HA 0.263 4.594 4.340 -0.014 0.000 0.265 75 Q C -0.673 175.162 176.000 -0.274 0.000 1.080 75 Q CA 0.065 55.743 55.803 -0.207 0.000 0.906 75 Q CB -0.142 28.516 28.738 -0.134 0.000 1.227 75 Q HN 0.257 nan 8.270 nan 0.000 0.409 76 N N 4.799 123.263 118.700 -0.392 0.000 2.425 76 N HA 0.300 5.032 4.740 -0.014 0.000 0.268 76 N C -2.651 172.743 175.510 -0.193 0.000 0.991 76 N CA -1.626 51.172 53.050 -0.421 0.000 0.931 76 N CB 1.488 39.358 38.487 -1.028 0.000 1.130 76 N HN 0.377 nan 8.380 nan 0.000 0.493 77 P HA 0.211 nan 4.420 nan 0.000 0.271 77 P C -0.390 176.845 177.300 -0.109 0.000 1.226 77 P CA 0.170 63.182 63.100 -0.146 0.000 0.765 77 P CB 0.712 32.323 31.700 -0.149 0.000 0.835 78 I N 3.820 124.309 120.570 -0.135 0.000 2.647 78 I HA 0.275 4.437 4.170 -0.014 0.000 0.295 78 I C -0.648 175.394 176.117 -0.125 0.000 1.078 78 I CA -0.911 60.371 61.300 -0.030 0.000 1.048 78 I CB 1.833 39.884 38.000 0.085 0.000 1.239 78 I HN 0.291 nan 8.210 nan 0.000 0.421 79 Y N 4.939 125.261 120.300 0.037 0.000 2.491 79 Y HA 0.182 4.725 4.550 -0.011 0.000 0.334 79 Y C 0.982 176.823 175.900 -0.098 0.000 0.969 79 Y CA -0.629 57.395 58.100 -0.126 0.000 1.241 79 Y CB 0.932 39.282 38.460 -0.184 0.000 1.105 79 Y HN 0.621 nan 8.280 nan 0.000 0.503 80 W N 0.857 122.197 121.300 0.067 0.000 2.576 80 W HA 0.092 4.749 4.660 -0.005 0.000 0.270 80 W C 1.174 177.718 176.519 0.042 0.000 1.255 80 W CA 0.880 58.235 57.345 0.017 0.000 1.314 80 W CB -0.977 28.420 29.460 -0.105 0.000 1.101 80 W HN 0.578 nan 8.180 nan 0.000 0.595 81 A N 2.073 124.243 122.820 -1.083 0.000 2.084 81 A HA -0.212 4.099 4.320 -0.014 0.000 0.221 81 A C 2.185 179.427 177.584 -0.570 0.000 1.161 81 A CA 1.747 53.211 52.037 -0.955 0.000 0.653 81 A CB -0.760 17.675 19.000 -0.941 0.000 0.802 81 A HN 0.385 nan 8.150 nan 0.000 0.457 82 R N -1.970 118.152 120.500 -0.629 0.000 2.090 82 R HA -0.088 4.243 4.340 -0.014 0.000 0.228 82 R C 1.685 177.179 176.300 -1.345 0.000 1.110 82 R CA 1.565 56.974 56.100 -1.150 0.000 0.973 82 R CB -0.389 28.968 30.300 -1.571 0.000 0.869 82 R HN 0.684 nan 8.270 nan 0.000 0.440 83 Y N 0.238 120.086 120.300 -0.753 0.000 2.457 83 Y HA 0.040 4.584 4.550 -0.010 0.000 0.292 83 Y C 2.341 178.096 175.900 -0.243 0.000 1.125 83 Y CA 0.569 58.422 58.100 -0.410 0.000 1.254 83 Y CB -0.356 38.005 38.460 -0.165 0.000 1.012 83 Y HN 0.088 nan 8.280 nan 0.000 0.555 84 A N -0.216 122.579 122.820 -0.041 0.000 1.897 84 A HA -0.157 4.154 4.320 -0.014 0.000 0.215 84 A C 2.048 179.631 177.584 -0.001 0.000 1.181 84 A CA 1.657 53.718 52.037 0.041 0.000 0.620 84 A CB -0.589 18.502 19.000 0.151 0.000 0.821 84 A HN 0.381 nan 8.150 nan 0.000 0.443 85 D N -0.832 119.495 120.400 -0.121 0.000 2.087 85 D HA -0.182 4.449 4.640 -0.014 0.000 0.203 85 D C 1.773 178.112 176.300 0.064 0.000 0.976 85 D CA 1.399 55.385 54.000 -0.024 0.000 0.865 85 D CB -0.387 40.313 40.800 -0.167 0.000 1.005 85 D HN 0.490 nan 8.370 nan 0.000 0.449 86 W N 1.038 122.254 121.300 -0.141 0.000 2.296 86 W HA -0.187 4.466 4.660 -0.012 0.000 0.296 86 W C 2.379 178.769 176.519 -0.215 0.000 1.220 86 W CA 0.218 57.426 57.345 -0.229 0.000 1.223 86 W CB -1.599 27.636 29.460 -0.374 0.000 1.139 86 W HN 0.169 nan 8.180 nan 0.000 0.534 87 L N -0.835 120.346 121.223 -0.069 0.000 2.079 87 L HA -0.211 4.120 4.340 -0.014 0.000 0.210 87 L C 2.003 178.667 176.870 -0.344 0.000 1.081 87 L CA 2.027 56.686 54.840 -0.301 0.000 0.752 87 L CB -0.739 40.965 42.059 -0.592 0.000 0.896 87 L HN -0.177 nan 8.230 nan 0.000 0.433 88 F N -2.384 117.615 119.950 0.082 0.000 2.453 88 F HA 0.111 4.629 4.527 -0.014 0.000 0.284 88 F C 2.397 178.244 175.800 0.079 0.000 1.065 88 F CA 0.883 58.930 58.000 0.078 0.000 1.411 88 F CB -1.283 37.764 39.000 0.079 0.000 1.131 88 F HN -0.214 nan 8.300 nan 0.000 0.582 89 T N 0.071 114.788 114.554 0.271 0.000 2.665 89 T HA -0.214 4.127 4.350 -0.014 0.000 0.268 89 T C 2.156 176.914 174.700 0.096 0.000 1.035 89 T CA 2.588 64.797 62.100 0.181 0.000 1.151 89 T CB -0.598 68.381 68.868 0.184 0.000 0.862 89 T HN 0.440 nan 8.240 nan 0.000 0.438 90 T N 0.312 114.873 114.554 0.011 0.000 2.746 90 T HA -0.065 4.277 4.350 -0.014 0.000 0.267 90 T C -0.686 174.097 174.700 0.138 0.000 1.039 90 T CA 1.009 63.086 62.100 -0.039 0.000 1.142 90 T CB -1.689 66.969 68.868 -0.350 0.000 0.866 90 T HN 0.327 nan 8.240 nan 0.000 0.444 91 P HA 0.077 nan 4.420 nan 0.000 0.218 91 P C 1.634 179.034 177.300 0.168 0.000 1.149 91 P CA 0.737 63.934 63.100 0.160 0.000 0.817 91 P CB -0.261 31.530 31.700 0.152 0.000 0.785 92 L N -1.868 119.452 121.223 0.163 0.000 2.093 92 L HA -0.141 4.191 4.340 -0.014 0.000 0.208 92 L C 2.108 179.074 176.870 0.159 0.000 1.085 92 L CA 0.928 55.864 54.840 0.159 0.000 0.755 92 L CB -0.958 41.195 42.059 0.157 0.000 0.904 92 L HN -0.015 nan 8.230 nan 0.000 0.435 93 L N -0.649 120.642 121.223 0.113 0.000 2.083 93 L HA -0.204 4.128 4.340 -0.014 0.000 0.209 93 L C 2.383 179.322 176.870 0.115 0.000 1.083 93 L CA 1.602 56.444 54.840 0.003 0.000 0.752 93 L CB -0.955 41.037 42.059 -0.111 0.000 0.899 93 L HN 0.162 nan 8.230 nan 0.000 0.433 94 L N -1.610 119.713 121.223 0.168 0.000 2.093 94 L HA -0.150 4.182 4.340 -0.014 0.000 0.208 94 L C 2.364 179.378 176.870 0.240 0.000 1.085 94 L CA 1.176 56.122 54.840 0.176 0.000 0.755 94 L CB -1.077 41.084 42.059 0.170 0.000 0.904 94 L HN 0.165 nan 8.230 nan 0.000 0.435 95 L N -0.588 120.766 121.223 0.217 0.000 2.083 95 L HA -0.222 4.110 4.340 -0.014 0.000 0.209 95 L C 2.143 179.173 176.870 0.267 0.000 1.083 95 L CA 1.579 56.544 54.840 0.210 0.000 0.752 95 L CB -0.651 41.505 42.059 0.161 0.000 0.899 95 L HN 0.253 nan 8.230 nan 0.000 0.433 96 D N -0.973 119.628 120.400 0.334 0.000 2.092 96 D HA -0.176 4.455 4.640 -0.014 0.000 0.193 96 D C 2.132 178.716 176.300 0.474 0.000 0.994 96 D CA 1.229 55.515 54.000 0.477 0.000 0.828 96 D CB -0.085 41.035 40.800 0.532 0.000 0.963 96 D HN 0.131 nan 8.370 nan 0.000 0.450 97 L N 0.690 122.174 121.223 0.435 0.000 2.083 97 L HA -0.040 4.291 4.340 -0.014 0.000 0.209 97 L C 2.381 179.478 176.870 0.378 0.000 1.083 97 L CA 1.148 56.262 54.840 0.458 0.000 0.752 97 L CB -1.330 41.051 42.059 0.537 0.000 0.899 97 L HN -0.050 nan 8.230 nan 0.000 0.433 98 A N -0.926 122.110 122.820 0.360 0.000 1.873 98 A HA -0.152 4.160 4.320 -0.014 0.000 0.215 98 A C 2.162 179.785 177.584 0.065 0.000 1.186 98 A CA 1.328 53.471 52.037 0.177 0.000 0.616 98 A CB -0.696 18.442 19.000 0.230 0.000 0.823 98 A HN 0.288 nan 8.150 nan 0.000 0.442 99 L N -0.968 120.360 121.223 0.176 0.000 2.201 99 L HA -0.068 4.264 4.340 -0.014 0.000 0.212 99 L C 2.240 179.308 176.870 0.330 0.000 1.105 99 L CA 1.223 56.158 54.840 0.160 0.000 0.775 99 L CB -0.924 41.150 42.059 0.025 0.000 0.913 99 L HN 0.447 nan 8.230 nan 0.000 0.440 100 L N -1.489 119.961 121.223 0.379 0.000 2.179 100 L HA -0.019 4.313 4.340 -0.014 0.000 0.208 100 L C 1.816 178.710 176.870 0.039 0.000 1.096 100 L CA 1.356 56.339 54.840 0.238 0.000 0.779 100 L CB -0.113 42.003 42.059 0.097 0.000 0.922 100 L HN 0.029 nan 8.230 nan 0.000 0.443 101 V N -0.656 119.194 119.914 -0.107 0.000 3.621 101 V HA 0.117 4.228 4.120 -0.014 0.000 0.285 101 V C 0.538 176.465 176.094 -0.277 0.000 1.346 101 V CA 0.577 62.687 62.300 -0.316 0.000 1.104 101 V CB -0.908 30.497 31.823 -0.696 0.000 0.913 101 V HN 0.618 nan 8.190 nan 0.000 0.432 102 D N 1.059 121.369 120.400 -0.150 0.000 2.697 102 D HA -0.183 4.448 4.640 -0.014 0.000 0.235 102 D C 0.473 176.666 176.300 -0.179 0.000 1.167 102 D CA 0.631 54.563 54.000 -0.113 0.000 0.656 102 D CB -0.604 40.154 40.800 -0.069 0.000 1.025 102 D HN 0.664 nan 8.370 nan 0.000 0.419 103 A N 1.143 123.804 122.820 -0.265 0.000 2.425 103 A HA 0.326 4.637 4.320 -0.014 0.000 0.242 103 A C 0.471 177.996 177.584 -0.098 0.000 1.077 103 A CA -0.066 51.802 52.037 -0.281 0.000 0.781 103 A CB 0.453 19.200 19.000 -0.423 0.000 1.020 103 A HN 0.393 nan 8.150 nan 0.000 0.494 104 D N 0.882 121.252 120.400 -0.051 0.000 2.414 104 D HA 0.089 4.721 4.640 -0.014 0.000 0.242 104 D C 1.146 177.467 176.300 0.035 0.000 1.129 104 D CA 0.250 54.250 54.000 -0.001 0.000 0.885 104 D CB 0.712 41.521 40.800 0.016 0.000 1.198 104 D HN 0.602 nan 8.370 nan 0.000 0.437 105 Q N 1.058 120.877 119.800 0.032 0.000 2.368 105 Q HA -0.116 4.216 4.340 -0.014 0.000 0.210 105 Q C 1.873 177.912 176.000 0.065 0.000 0.982 105 Q CA 1.161 56.992 55.803 0.046 0.000 0.884 105 Q CB 0.008 28.766 28.738 0.033 0.000 0.933 105 Q HN 0.651 nan 8.270 nan 0.000 0.460 106 G N 0.772 109.611 108.800 0.066 0.000 2.414 106 G HA2 -0.280 3.671 3.960 -0.014 0.000 0.215 106 G HA3 -0.280 3.671 3.960 -0.014 0.000 0.215 106 G C 1.582 176.549 174.900 0.112 0.000 1.188 106 G CA 1.359 46.506 45.100 0.078 0.000 0.783 106 G HN 0.489 nan 8.290 nan 0.000 0.537 107 T N -0.302 114.334 114.554 0.136 0.000 2.867 107 T HA 0.033 4.375 4.350 -0.014 0.000 0.268 107 T C 2.405 177.231 174.700 0.210 0.000 1.057 107 T CA 1.025 63.242 62.100 0.195 0.000 1.136 107 T CB -0.274 68.757 68.868 0.272 0.000 0.874 107 T HN 0.246 nan 8.240 nan 0.000 0.466 108 I N 0.473 121.154 120.570 0.186 0.000 2.179 108 I HA -0.070 4.091 4.170 -0.014 0.000 0.242 108 I C 2.478 178.683 176.117 0.147 0.000 1.088 108 I CA 1.031 62.439 61.300 0.179 0.000 1.357 108 I CB -0.476 37.605 38.000 0.134 0.000 1.051 108 I HN 0.222 nan 8.210 nan 0.000 0.409 109 L N 1.342 122.638 121.223 0.121 0.000 2.005 109 L HA -0.110 4.222 4.340 -0.014 0.000 0.207 109 L C 2.597 179.537 176.870 0.117 0.000 1.072 109 L CA 2.171 57.074 54.840 0.104 0.000 0.744 109 L CB -0.857 41.251 42.059 0.082 0.000 0.895 109 L HN 0.186 nan 8.230 nan 0.000 0.433 110 A N -1.109 121.791 122.820 0.134 0.000 2.084 110 A HA -0.193 4.119 4.320 -0.014 0.000 0.221 110 A C 2.147 179.867 177.584 0.226 0.000 1.161 110 A CA 1.946 54.081 52.037 0.163 0.000 0.653 110 A CB -0.728 18.394 19.000 0.203 0.000 0.802 110 A HN 0.457 nan 8.150 nan 0.000 0.457 111 L N -1.126 120.216 121.223 0.198 0.000 2.102 111 L HA 0.017 4.348 4.340 -0.014 0.000 0.202 111 L C 2.544 179.510 176.870 0.160 0.000 1.076 111 L CA 1.333 56.282 54.840 0.182 0.000 0.761 111 L CB -0.586 41.553 42.059 0.134 0.000 0.921 111 L HN 0.167 nan 8.230 nan 0.000 0.444 112 V N -0.374 119.625 119.914 0.141 0.000 2.358 112 V HA -0.177 3.935 4.120 -0.014 0.000 0.246 112 V C 2.525 178.679 176.094 0.100 0.000 1.047 112 V CA 1.766 64.141 62.300 0.124 0.000 1.035 112 V CB -1.386 30.509 31.823 0.119 0.000 0.658 112 V HN 0.570 nan 8.190 nan 0.000 0.452 113 G N -0.385 108.469 108.800 0.091 0.000 2.418 113 G HA2 -0.215 3.736 3.960 -0.014 0.000 0.217 113 G HA3 -0.215 3.736 3.960 -0.014 0.000 0.217 113 G C 1.765 176.695 174.900 0.051 0.000 1.158 113 G CA 1.056 46.193 45.100 0.061 0.000 0.771 113 G HN 0.605 nan 8.290 nan 0.000 0.545 114 A N 0.622 123.490 122.820 0.079 0.000 1.933 114 A HA -0.084 4.227 4.320 -0.014 0.000 0.218 114 A C 2.100 179.730 177.584 0.077 0.000 1.175 114 A CA 1.992 54.074 52.037 0.074 0.000 0.628 114 A CB -0.537 18.576 19.000 0.188 0.000 0.814 114 A HN 0.386 nan 8.150 nan 0.000 0.444 115 D N -0.348 120.111 120.400 0.098 0.000 2.117 115 D HA -0.117 4.515 4.640 -0.014 0.000 0.197 115 D C 2.049 178.359 176.300 0.018 0.000 0.987 115 D CA 1.485 55.528 54.000 0.072 0.000 0.829 115 D CB -0.255 40.608 40.800 0.106 0.000 0.961 115 D HN 0.372 nan 8.370 nan 0.000 0.460 116 G N 1.373 110.186 108.800 0.022 0.000 2.446 116 G HA2 -0.228 3.724 3.960 -0.014 0.000 0.217 116 G HA3 -0.228 3.724 3.960 -0.014 0.000 0.217 116 G C 1.932 176.821 174.900 -0.017 0.000 1.168 116 G CA 0.788 45.885 45.100 -0.006 0.000 0.771 116 G HN 0.354 nan 8.290 nan 0.000 0.551 117 I N 0.381 120.946 120.570 -0.009 0.000 2.226 117 I HA -0.202 3.960 4.170 -0.014 0.000 0.245 117 I C 2.786 178.891 176.117 -0.020 0.000 1.100 117 I CA 1.412 62.703 61.300 -0.015 0.000 1.374 117 I CB -0.351 37.642 38.000 -0.012 0.000 1.057 117 I HN 0.238 nan 8.210 nan 0.000 0.413 118 M N 1.065 120.651 119.600 -0.023 0.000 2.065 118 M HA -0.239 4.233 4.480 -0.014 0.000 0.259 118 M C 2.314 178.587 176.300 -0.044 0.000 1.069 118 M CA 2.125 57.394 55.300 -0.052 0.000 1.110 118 M CB 0.017 32.577 32.600 -0.067 0.000 1.328 118 M HN 0.087 nan 8.290 nan 0.000 0.405 119 I N 0.415 120.970 120.570 -0.024 0.000 2.233 119 I HA -0.102 4.059 4.170 -0.014 0.000 0.243 119 I C 2.739 178.910 176.117 0.090 0.000 1.093 119 I CA 1.516 62.853 61.300 0.063 0.000 1.380 119 I CB -2.373 35.654 38.000 0.045 0.000 1.067 119 I HN 0.427 nan 8.210 nan 0.000 0.413 120 G N 0.507 109.306 108.800 -0.002 0.000 2.491 120 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.218 120 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.218 120 G C 1.692 176.523 174.900 -0.114 0.000 1.180 120 G CA 1.676 46.741 45.100 -0.058 0.000 0.774 120 G HN 0.315 nan 8.290 nan 0.000 0.562 121 T N 0.831 115.328 114.554 -0.095 0.000 2.759 121 T HA -0.055 4.287 4.350 -0.014 0.000 0.269 121 T C 2.450 177.090 174.700 -0.100 0.000 1.042 121 T CA 1.617 63.642 62.100 -0.125 0.000 1.140 121 T CB -0.567 68.330 68.868 0.049 0.000 0.864 121 T HN 0.391 nan 8.240 nan 0.000 0.455 122 G N 1.330 110.133 108.800 0.005 0.000 2.421 122 G HA2 -0.156 3.796 3.960 -0.014 0.000 0.216 122 G HA3 -0.156 3.796 3.960 -0.014 0.000 0.216 122 G C 1.506 176.471 174.900 0.109 0.000 1.171 122 G CA 0.784 45.958 45.100 0.123 0.000 0.775 122 G HN 0.427 nan 8.290 nan 0.000 0.543 123 L N 0.855 122.042 121.223 -0.060 0.000 2.042 123 L HA -0.078 4.254 4.340 -0.014 0.000 0.210 123 L C 2.945 179.593 176.870 -0.370 0.000 1.076 123 L CA 1.487 56.019 54.840 -0.514 0.000 0.749 123 L CB -0.568 41.309 42.059 -0.305 0.000 0.893 123 L HN 0.100 nan 8.230 nan 0.000 0.432 124 V N 0.027 119.718 119.914 -0.372 0.000 2.233 124 V HA -0.267 3.845 4.120 -0.014 0.000 0.247 124 V C 2.621 178.487 176.094 -0.380 0.000 1.050 124 V CA 2.026 64.006 62.300 -0.533 0.000 1.010 124 V CB -1.700 29.479 31.823 -1.073 0.000 0.637 124 V HN 0.627 nan 8.190 nan 0.000 0.444 125 G N -0.581 108.073 108.800 -0.242 0.000 2.442 125 G HA2 -0.241 3.710 3.960 -0.014 0.000 0.219 125 G HA3 -0.241 3.710 3.960 -0.014 0.000 0.219 125 G C 1.709 176.781 174.900 0.286 0.000 1.141 125 G CA 1.103 46.329 45.100 0.209 0.000 0.763 125 G HN 0.653 nan 8.290 nan 0.000 0.554 126 A N 0.066 123.043 122.820 0.262 0.000 2.015 126 A HA 0.215 4.527 4.320 -0.014 0.000 0.219 126 A C 2.203 179.816 177.584 0.048 0.000 1.163 126 A CA 1.056 53.217 52.037 0.206 0.000 0.646 126 A CB -0.178 18.856 19.000 0.057 0.000 0.806 126 A HN 0.387 nan 8.150 nan 0.000 0.448 127 L N -0.964 120.246 121.223 -0.021 0.000 2.664 127 L HA 0.103 4.434 4.340 -0.014 0.000 0.233 127 L C 0.292 177.189 176.870 0.046 0.000 1.113 127 L CA -0.242 54.595 54.840 -0.004 0.000 0.896 127 L CB -0.022 41.986 42.059 -0.086 0.000 1.163 127 L HN 0.033 nan 8.230 nan 0.000 0.497 128 T N 0.795 115.391 114.554 0.070 0.000 2.902 128 T HA 0.016 4.358 4.350 -0.014 0.000 0.301 128 T C 1.046 175.846 174.700 0.168 0.000 1.012 128 T CA 0.106 62.294 62.100 0.148 0.000 1.151 128 T CB 1.221 70.264 68.868 0.291 0.000 0.946 128 T HN 0.094 nan 8.240 nan 0.000 0.542 129 K N 1.991 122.496 120.400 0.174 0.000 2.116 129 K HA 0.073 4.385 4.320 -0.014 0.000 0.203 129 K C 0.616 177.329 176.600 0.188 0.000 1.052 129 K CA 0.333 56.734 56.287 0.189 0.000 0.952 129 K CB 0.013 32.590 32.500 0.129 0.000 0.729 129 K HN 0.374 nan 8.250 nan 0.000 0.446 130 V N 3.145 123.137 119.914 0.131 0.000 2.397 130 V HA -0.035 4.076 4.120 -0.014 0.000 0.262 130 V C 0.871 176.994 176.094 0.047 0.000 1.047 130 V CA -0.314 61.984 62.300 -0.003 0.000 1.003 130 V CB -0.272 31.362 31.823 -0.315 0.000 1.037 130 V HN 0.198 nan 8.190 nan 0.000 0.480 131 Y N 4.929 125.226 120.300 -0.006 0.000 2.030 131 Y HA -0.348 4.192 4.550 -0.016 0.000 0.272 131 Y C 2.555 178.529 175.900 0.123 0.000 1.185 131 Y CA 2.474 60.590 58.100 0.026 0.000 1.120 131 Y CB -0.249 38.275 38.460 0.106 0.000 0.955 131 Y HN 0.619 nan 8.280 nan 0.000 0.495 132 S N -0.542 115.185 115.700 0.044 0.000 2.374 132 S HA -0.248 4.214 4.470 -0.014 0.000 0.227 132 S C 1.751 176.480 174.600 0.216 0.000 1.037 132 S CA 1.580 59.823 58.200 0.072 0.000 1.024 132 S CB -0.819 62.401 63.200 0.034 0.000 0.861 132 S HN 0.533 nan 8.310 nan 0.000 0.456 133 Y N 1.977 122.310 120.300 0.054 0.000 2.274 133 Y HA -0.014 4.526 4.550 -0.017 0.000 0.290 133 Y C 2.336 178.242 175.900 0.009 0.000 1.145 133 Y CA 0.199 58.301 58.100 0.003 0.000 1.203 133 Y CB -0.892 37.606 38.460 0.062 0.000 0.984 133 Y HN 0.224 nan 8.280 nan 0.000 0.533 134 R N -0.779 119.800 120.500 0.133 0.000 2.139 134 R HA -0.203 4.128 4.340 -0.014 0.000 0.243 134 R C 1.786 178.064 176.300 -0.036 0.000 1.145 134 R CA 1.894 58.019 56.100 0.040 0.000 0.976 134 R CB -0.722 29.381 30.300 -0.327 0.000 0.866 134 R HN 0.271 nan 8.270 nan 0.000 0.449 135 F N -0.652 119.379 119.950 0.136 0.000 2.661 135 F HA -0.022 4.497 4.527 -0.013 0.000 0.298 135 F C 2.073 177.954 175.800 0.135 0.000 1.137 135 F CA 0.302 58.380 58.000 0.129 0.000 1.454 135 F CB -0.079 38.889 39.000 -0.054 0.000 1.103 135 F HN -0.215 nan 8.300 nan 0.000 0.577 136 V N -1.534 118.444 119.914 0.107 0.000 2.488 136 V HA -0.232 3.880 4.120 -0.014 0.000 0.246 136 V C 1.909 177.887 176.094 -0.193 0.000 1.046 136 V CA 1.324 63.547 62.300 -0.128 0.000 1.053 136 V CB -0.650 30.930 31.823 -0.405 0.000 0.679 136 V HN 0.410 nan 8.190 nan 0.000 0.458 137 W N -1.186 120.155 121.300 0.069 0.000 2.409 137 W HA -0.134 4.517 4.660 -0.015 0.000 0.299 137 W C 2.428 178.919 176.519 -0.046 0.000 1.203 137 W CA 0.734 58.077 57.345 -0.003 0.000 1.298 137 W CB -0.446 29.009 29.460 -0.008 0.000 1.127 137 W HN 0.328 nan 8.180 nan 0.000 0.528 138 W N 1.347 122.615 121.300 -0.054 0.000 2.335 138 W HA -0.271 4.380 4.660 -0.016 0.000 0.311 138 W C 2.420 178.884 176.519 -0.092 0.000 1.213 138 W CA 3.119 60.309 57.345 -0.258 0.000 1.274 138 W CB -0.683 28.611 29.460 -0.276 0.000 1.148 138 W HN -0.136 nan 8.180 nan 0.000 0.498 139 A N 0.499 123.489 122.820 0.282 0.000 1.908 139 A HA -0.222 4.089 4.320 -0.014 0.000 0.218 139 A C 2.010 179.523 177.584 -0.119 0.000 1.181 139 A CA 2.201 54.282 52.037 0.074 0.000 0.627 139 A CB -1.105 18.019 19.000 0.206 0.000 0.818 139 A HN 0.432 nan 8.150 nan 0.000 0.445 140 I N -0.876 119.665 120.570 -0.050 0.000 2.252 140 I HA -0.196 3.965 4.170 -0.014 0.000 0.245 140 I C 2.811 178.880 176.117 -0.080 0.000 1.102 140 I CA 1.486 62.764 61.300 -0.037 0.000 1.385 140 I CB -0.329 37.703 38.000 0.054 0.000 1.064 140 I HN 0.421 nan 8.210 nan 0.000 0.414 141 S N 0.319 115.938 115.700 -0.135 0.000 2.368 141 S HA -0.167 4.295 4.470 -0.014 0.000 0.224 141 S C 2.072 176.498 174.600 -0.290 0.000 1.029 141 S CA 2.163 60.244 58.200 -0.199 0.000 0.988 141 S CB -0.301 62.737 63.200 -0.270 0.000 0.838 141 S HN 0.426 nan 8.310 nan 0.000 0.462 142 T N 2.129 116.389 114.554 -0.491 0.000 2.746 142 T HA 0.008 4.350 4.350 -0.014 0.000 0.267 142 T C 2.077 176.635 174.700 -0.236 0.000 1.039 142 T CA 1.291 63.096 62.100 -0.492 0.000 1.142 142 T CB -0.730 67.629 68.868 -0.848 0.000 0.866 142 T HN 0.516 nan 8.240 nan 0.000 0.444 143 A N 1.503 124.215 122.820 -0.180 0.000 1.940 143 A HA 0.124 4.435 4.320 -0.014 0.000 0.219 143 A C 2.644 180.219 177.584 -0.015 0.000 1.176 143 A CA 1.834 53.826 52.037 -0.076 0.000 0.631 143 A CB -1.066 17.896 19.000 -0.064 0.000 0.814 143 A HN 0.521 nan 8.150 nan 0.000 0.446 144 A N -0.708 122.091 122.820 -0.034 0.000 1.898 144 A HA -0.099 4.213 4.320 -0.014 0.000 0.216 144 A C 2.271 179.910 177.584 0.091 0.000 1.181 144 A CA 1.805 53.857 52.037 0.026 0.000 0.620 144 A CB -0.501 18.492 19.000 -0.012 0.000 0.819 144 A HN 0.621 nan 8.150 nan 0.000 0.442 145 M N -0.456 119.155 119.600 0.019 0.000 2.099 145 M HA -0.063 4.409 4.480 -0.014 0.000 0.262 145 M C 1.898 178.244 176.300 0.077 0.000 1.067 145 M CA 1.562 56.898 55.300 0.060 0.000 1.124 145 M CB -0.307 32.290 32.600 -0.005 0.000 1.353 145 M HN 0.398 nan 8.290 nan 0.000 0.410 146 L N -0.526 120.726 121.223 0.048 0.000 2.079 146 L HA -0.255 4.077 4.340 -0.014 0.000 0.210 146 L C 2.586 179.532 176.870 0.127 0.000 1.081 146 L CA 1.603 56.486 54.840 0.072 0.000 0.752 146 L CB -1.066 41.023 42.059 0.050 0.000 0.896 146 L HN 0.410 nan 8.230 nan 0.000 0.433 147 Y N 0.700 121.014 120.300 0.025 0.000 2.163 147 Y HA -0.224 4.318 4.550 -0.014 0.000 0.288 147 Y C 2.387 178.329 175.900 0.069 0.000 1.136 147 Y CA 1.424 59.544 58.100 0.032 0.000 1.147 147 Y CB -0.181 38.274 38.460 -0.009 0.000 0.987 147 Y HN -0.021 nan 8.280 nan 0.000 0.509 148 I N 0.064 120.620 120.570 -0.024 0.000 2.163 148 I HA -0.357 3.804 4.170 -0.014 0.000 0.243 148 I C 2.356 178.346 176.117 -0.212 0.000 1.085 148 I CA 1.570 62.788 61.300 -0.138 0.000 1.347 148 I CB -0.531 37.502 38.000 0.056 0.000 1.044 148 I HN 0.283 nan 8.210 nan 0.000 0.408 149 L N -0.730 120.425 121.223 -0.113 0.000 2.191 149 L HA -0.254 4.078 4.340 -0.014 0.000 0.212 149 L C 2.626 179.443 176.870 -0.089 0.000 1.103 149 L CA 1.384 56.133 54.840 -0.152 0.000 0.769 149 L CB -0.741 41.251 42.059 -0.113 0.000 0.908 149 L HN 0.293 nan 8.230 nan 0.000 0.438 150 Y N 0.828 121.052 120.300 -0.127 0.000 2.133 150 Y HA -0.245 4.297 4.550 -0.014 0.000 0.287 150 Y C 2.616 178.485 175.900 -0.051 0.000 1.134 150 Y CA 2.072 60.179 58.100 0.012 0.000 1.133 150 Y CB -0.160 38.319 38.460 0.032 0.000 0.987 150 Y HN 0.017 nan 8.280 nan 0.000 0.502 151 V N -0.620 119.252 119.914 -0.071 0.000 2.626 151 V HA -0.222 3.890 4.120 -0.014 0.000 0.252 151 V C 1.930 177.792 176.094 -0.386 0.000 1.067 151 V CA 1.899 64.079 62.300 -0.200 0.000 1.081 151 V CB -0.818 30.799 31.823 -0.344 0.000 0.686 151 V HN 0.495 nan 8.190 nan 0.000 0.468 152 L N -1.808 119.161 121.223 -0.424 0.000 2.072 152 L HA 0.027 4.358 4.340 -0.014 0.000 0.205 152 L C 2.404 179.304 176.870 0.049 0.000 1.079 152 L CA 1.877 56.509 54.840 -0.346 0.000 0.752 152 L CB -0.516 41.353 42.059 -0.317 0.000 0.906 152 L HN 0.425 nan 8.230 nan 0.000 0.436 153 F N 0.462 120.237 119.950 -0.292 0.000 2.084 153 F HA -0.048 4.470 4.527 -0.014 0.000 0.283 153 F C 1.792 177.358 175.800 -0.390 0.000 1.141 153 F CA 0.946 58.693 58.000 -0.422 0.000 1.146 153 F CB -0.584 37.940 39.000 -0.794 0.000 1.035 153 F HN -0.155 nan 8.300 nan 0.000 0.485 154 F N 0.333 120.113 119.950 -0.283 0.000 2.733 154 F HA 0.212 4.731 4.527 -0.014 0.000 0.301 154 F C 1.764 177.416 175.800 -0.248 0.000 1.240 154 F CA 0.673 58.420 58.000 -0.422 0.000 1.432 154 F CB -0.842 37.737 39.000 -0.701 0.000 1.089 154 F HN 0.168 nan 8.300 nan 0.000 0.533 155 G N -1.753 107.049 108.800 0.003 0.000 2.501 155 G HA2 -0.016 3.935 3.960 -0.014 0.000 0.211 155 G HA3 -0.016 3.935 3.960 -0.014 0.000 0.211 155 G C 0.963 175.995 174.900 0.219 0.000 1.409 155 G CA 0.064 45.229 45.100 0.108 0.000 0.531 155 G HN 0.110 nan 8.290 nan 0.000 1.086 156 F N 2.581 122.464 119.950 -0.111 0.000 2.710 156 F HA 0.218 4.737 4.527 -0.014 0.000 0.298 156 F C 2.644 178.112 175.800 -0.554 0.000 1.137 156 F CA 0.796 58.608 58.000 -0.314 0.000 1.444 156 F CB -0.324 38.516 39.000 -0.266 0.000 1.111 156 F HN 0.031 nan 8.300 nan 0.000 0.580 157 T N -0.544 113.995 114.554 -0.025 0.000 2.732 157 T HA -0.148 4.194 4.350 -0.014 0.000 0.261 157 T C 2.365 177.000 174.700 -0.108 0.000 1.040 157 T CA 1.756 63.852 62.100 -0.006 0.000 1.145 157 T CB -0.515 68.338 68.868 -0.024 0.000 0.866 157 T HN 0.340 nan 8.240 nan 0.000 0.427 158 S N 1.846 117.495 115.700 -0.085 0.000 2.374 158 S HA -0.183 4.278 4.470 -0.014 0.000 0.227 158 S C 1.970 176.506 174.600 -0.106 0.000 1.037 158 S CA 1.456 59.611 58.200 -0.076 0.000 1.024 158 S CB -0.430 62.743 63.200 -0.045 0.000 0.861 158 S HN 0.432 nan 8.310 nan 0.000 0.456 159 K N 1.225 121.534 120.400 -0.151 0.000 2.288 159 K HA 0.209 4.520 4.320 -0.014 0.000 0.201 159 K C 2.119 178.575 176.600 -0.241 0.000 1.048 159 K CA 0.724 56.895 56.287 -0.192 0.000 0.956 159 K CB -0.369 31.985 32.500 -0.244 0.000 0.746 159 K HN 0.491 nan 8.250 nan 0.000 0.461 160 A N 0.919 123.556 122.820 -0.305 0.000 1.935 160 A HA -0.040 4.272 4.320 -0.014 0.000 0.214 160 A C 1.198 178.706 177.584 -0.127 0.000 1.178 160 A CA 0.783 52.649 52.037 -0.285 0.000 0.640 160 A CB -0.106 18.635 19.000 -0.433 0.000 0.825 160 A HN 0.328 nan 8.150 nan 0.000 0.447 161 E N 0.472 120.615 120.200 -0.095 0.000 2.405 161 E HA 0.083 4.424 4.350 -0.014 0.000 0.194 161 E C 0.096 176.662 176.600 -0.057 0.000 1.149 161 E CA 0.210 56.577 56.400 -0.055 0.000 0.933 161 E CB -0.076 29.598 29.700 -0.044 0.000 1.028 161 E HN 0.479 nan 8.360 nan 0.000 0.487 162 S N -0.711 114.947 115.700 -0.071 0.000 2.817 162 S HA 0.162 4.624 4.470 -0.014 0.000 0.262 162 S C 0.702 175.268 174.600 -0.057 0.000 1.051 162 S CA -0.360 57.805 58.200 -0.060 0.000 1.185 162 S CB 0.487 63.648 63.200 -0.064 0.000 1.152 162 S HN 0.107 nan 8.310 nan 0.000 0.653 163 M N 1.563 121.125 119.600 -0.064 0.000 2.313 163 M HA 0.433 4.905 4.480 -0.014 0.000 0.212 163 M C 0.506 176.780 176.300 -0.043 0.000 1.217 163 M CA 0.254 55.523 55.300 -0.053 0.000 1.875 163 M CB -0.627 31.936 32.600 -0.062 0.000 1.110 163 M HN -0.023 nan 8.290 nan 0.000 0.905 164 R N 0.480 120.955 120.500 -0.042 0.000 2.720 164 R HA 0.304 4.635 4.340 -0.014 0.000 0.272 164 R C -1.634 174.641 176.300 -0.042 0.000 0.991 164 R CA -1.682 54.389 56.100 -0.048 0.000 1.010 164 R CB 0.777 31.040 30.300 -0.061 0.000 1.141 164 R HN 0.275 nan 8.270 nan 0.000 0.494 165 P HA -0.214 nan 4.420 nan 0.000 0.218 165 P C 0.066 177.346 177.300 -0.033 0.000 1.148 165 P CA 1.569 64.648 63.100 -0.034 0.000 0.822 165 P CB 0.320 31.998 31.700 -0.036 0.000 0.784 166 E N 0.011 120.185 120.200 -0.042 0.000 2.047 166 E HA -0.083 4.258 4.350 -0.014 0.000 0.191 166 E C 2.251 178.827 176.600 -0.039 0.000 0.987 166 E CA 0.877 57.250 56.400 -0.045 0.000 0.799 166 E CB -0.970 28.697 29.700 -0.055 0.000 0.752 166 E HN 0.029 nan 8.360 nan 0.000 0.449 167 V N 1.957 121.850 119.914 -0.035 0.000 2.255 167 V HA -0.306 3.806 4.120 -0.014 0.000 0.247 167 V C 2.489 178.596 176.094 0.023 0.000 1.051 167 V CA 2.044 64.332 62.300 -0.020 0.000 1.018 167 V CB -0.917 30.891 31.823 -0.026 0.000 0.641 167 V HN 0.393 nan 8.190 nan 0.000 0.445 168 A N 0.615 123.442 122.820 0.013 0.000 1.978 168 A HA -0.217 4.095 4.320 -0.014 0.000 0.220 168 A C 2.506 180.133 177.584 0.071 0.000 1.170 168 A CA 2.424 54.490 52.037 0.050 0.000 0.636 168 A CB -0.655 18.350 19.000 0.008 0.000 0.810 168 A HN 0.718 nan 8.150 nan 0.000 0.448 169 S N -1.603 114.109 115.700 0.019 0.000 2.406 169 S HA -0.083 4.378 4.470 -0.014 0.000 0.224 169 S C 1.827 176.411 174.600 -0.026 0.000 1.030 169 S CA 1.543 59.740 58.200 -0.005 0.000 0.958 169 S CB -0.852 62.334 63.200 -0.025 0.000 0.811 169 S HN 0.438 nan 8.310 nan 0.000 0.489 170 T N 1.983 116.518 114.554 -0.031 0.000 2.770 170 T HA 0.078 4.419 4.350 -0.014 0.000 0.263 170 T C 1.312 175.962 174.700 -0.084 0.000 1.039 170 T CA 1.254 63.304 62.100 -0.083 0.000 1.142 170 T CB -0.619 68.180 68.868 -0.116 0.000 0.868 170 T HN 0.462 nan 8.240 nan 0.000 0.435 171 F N 2.316 122.199 119.950 -0.112 0.000 2.120 171 F HA -0.119 4.399 4.527 -0.014 0.000 0.300 171 F C 2.114 177.881 175.800 -0.054 0.000 1.095 171 F CA 1.365 59.317 58.000 -0.078 0.000 1.249 171 F CB -0.225 38.749 39.000 -0.043 0.000 0.995 171 F HN -0.023 nan 8.300 nan 0.000 0.480 172 K N -0.045 120.239 120.400 -0.194 0.000 2.057 172 K HA -0.137 4.175 4.320 -0.014 0.000 0.207 172 K C 2.062 178.511 176.600 -0.253 0.000 1.049 172 K CA 1.639 57.783 56.287 -0.238 0.000 0.931 172 K CB -0.549 31.931 32.500 -0.034 0.000 0.714 172 K HN 0.213 nan 8.250 nan 0.000 0.440 173 V N 1.904 121.702 119.914 -0.192 0.000 2.295 173 V HA -0.257 3.855 4.120 -0.014 0.000 0.246 173 V C 2.243 178.210 176.094 -0.212 0.000 1.049 173 V CA 1.619 63.819 62.300 -0.166 0.000 1.024 173 V CB -0.395 31.345 31.823 -0.138 0.000 0.648 173 V HN 0.274 nan 8.190 nan 0.000 0.447 174 L N -0.487 120.562 121.223 -0.290 0.000 1.994 174 L HA -0.210 4.121 4.340 -0.014 0.000 0.208 174 L C 2.758 179.461 176.870 -0.277 0.000 1.071 174 L CA 2.008 56.676 54.840 -0.288 0.000 0.745 174 L CB -0.726 41.102 42.059 -0.385 0.000 0.892 174 L HN 0.240 nan 8.230 nan 0.000 0.431 175 R N 0.313 120.492 120.500 -0.535 0.000 2.119 175 R HA -0.218 4.113 4.340 -0.014 0.000 0.246 175 R C 2.059 178.180 176.300 -0.299 0.000 1.146 175 R CA 2.097 57.873 56.100 -0.540 0.000 0.962 175 R CB -0.203 29.607 30.300 -0.817 0.000 0.863 175 R HN 0.436 nan 8.270 nan 0.000 0.442 176 N N -0.071 118.492 118.700 -0.229 0.000 2.106 176 N HA -0.117 4.615 4.740 -0.014 0.000 0.188 176 N C 1.790 177.220 175.510 -0.135 0.000 1.029 176 N CA 1.286 54.240 53.050 -0.160 0.000 0.848 176 N CB -0.492 37.930 38.487 -0.109 0.000 1.007 176 N HN 0.022 nan 8.380 nan 0.000 0.423 177 V N 1.239 121.094 119.914 -0.098 0.000 2.490 177 V HA -0.198 3.913 4.120 -0.014 0.000 0.250 177 V C 2.387 178.478 176.094 -0.006 0.000 1.061 177 V CA 2.147 64.433 62.300 -0.023 0.000 1.064 177 V CB -1.091 30.750 31.823 0.030 0.000 0.670 177 V HN 0.580 nan 8.190 nan 0.000 0.461 178 T N -3.459 111.036 114.554 -0.099 0.000 2.978 178 T HA -0.025 4.316 4.350 -0.014 0.000 0.262 178 T C 1.772 176.266 174.700 -0.342 0.000 1.063 178 T CA 1.110 63.044 62.100 -0.277 0.000 1.140 178 T CB 0.007 68.551 68.868 -0.540 0.000 0.886 178 T HN 0.217 nan 8.240 nan 0.000 0.470 179 V N 1.291 121.031 119.914 -0.291 0.000 2.667 179 V HA -0.047 4.065 4.120 -0.014 0.000 0.252 179 V C 2.765 178.780 176.094 -0.133 0.000 1.065 179 V CA 0.986 63.125 62.300 -0.269 0.000 1.083 179 V CB -0.250 31.334 31.823 -0.399 0.000 0.692 179 V HN 0.398 nan 8.190 nan 0.000 0.468 180 V N -0.584 119.276 119.914 -0.091 0.000 2.331 180 V HA -0.124 3.987 4.120 -0.014 0.000 0.242 180 V C 2.208 178.344 176.094 0.070 0.000 1.034 180 V CA 1.493 63.778 62.300 -0.026 0.000 1.027 180 V CB -0.355 31.445 31.823 -0.039 0.000 0.667 180 V HN 0.383 nan 8.190 nan 0.000 0.457 181 L N -1.587 119.715 121.223 0.132 0.000 2.046 181 L HA -0.174 4.157 4.340 -0.014 0.000 0.208 181 L C 2.472 179.613 176.870 0.452 0.000 1.077 181 L CA 1.756 56.749 54.840 0.255 0.000 0.747 181 L CB -0.508 41.721 42.059 0.284 0.000 0.896 181 L HN 0.418 nan 8.230 nan 0.000 0.432 182 W N 0.279 121.617 121.300 0.064 0.000 2.388 182 W HA -0.134 4.518 4.660 -0.012 0.000 0.294 182 W C 3.060 179.624 176.519 0.075 0.000 1.212 182 W CA 1.253 58.595 57.345 -0.006 0.000 1.271 182 W CB -1.013 28.344 29.460 -0.172 0.000 1.126 182 W HN 0.239 nan 8.180 nan 0.000 0.535 183 S N -0.380 115.475 115.700 0.259 0.000 2.447 183 S HA 0.001 4.462 4.470 -0.014 0.000 0.233 183 S C 1.919 176.614 174.600 0.158 0.000 1.006 183 S CA 0.985 59.275 58.200 0.150 0.000 0.957 183 S CB -0.709 62.530 63.200 0.065 0.000 0.773 183 S HN 0.094 nan 8.310 nan 0.000 0.507 184 A N 0.518 123.440 122.820 0.169 0.000 2.014 184 A HA 0.137 4.449 4.320 -0.014 0.000 0.218 184 A C 1.828 179.465 177.584 0.088 0.000 1.163 184 A CA 0.776 52.863 52.037 0.083 0.000 0.652 184 A CB -0.957 18.037 19.000 -0.011 0.000 0.808 184 A HN 0.529 nan 8.150 nan 0.000 0.449 185 Y N 0.316 120.655 120.300 0.065 0.000 2.114 185 Y HA -0.149 4.392 4.550 -0.015 0.000 0.282 185 Y C -0.221 175.838 175.900 0.265 0.000 1.165 185 Y CA 2.392 60.583 58.100 0.151 0.000 1.148 185 Y CB -1.666 36.745 38.460 -0.082 0.000 0.972 185 Y HN 0.300 nan 8.280 nan 0.000 0.504 186 P HA -0.131 nan 4.420 nan 0.000 0.220 186 P C 1.663 179.365 177.300 0.669 0.000 1.148 186 P CA 1.401 64.768 63.100 0.444 0.000 0.803 186 P CB 0.060 31.836 31.700 0.126 0.000 0.782 187 V N -0.765 119.387 119.914 0.397 0.000 2.323 187 V HA -0.160 3.951 4.120 -0.014 0.000 0.244 187 V C 2.390 178.609 176.094 0.209 0.000 1.041 187 V CA 1.597 64.070 62.300 0.289 0.000 1.025 187 V CB -1.155 30.763 31.823 0.158 0.000 0.656 187 V HN -0.041 nan 8.190 nan 0.000 0.451 188 V N -1.153 118.822 119.914 0.102 0.000 2.358 188 V HA -0.275 3.837 4.120 -0.014 0.000 0.246 188 V C 2.026 178.188 176.094 0.113 0.000 1.047 188 V CA 2.232 64.481 62.300 -0.084 0.000 1.035 188 V CB -0.796 30.692 31.823 -0.559 0.000 0.658 188 V HN 0.746 nan 8.190 nan 0.000 0.452 189 W N 0.387 121.812 121.300 0.210 0.000 2.335 189 W HA -0.263 4.388 4.660 -0.016 0.000 0.311 189 W C 2.255 178.918 176.519 0.240 0.000 1.213 189 W CA 1.976 59.555 57.345 0.389 0.000 1.274 189 W CB -0.265 29.541 29.460 0.576 0.000 1.148 189 W HN 0.208 nan 8.180 nan 0.000 0.498 190 L N 1.411 123.014 121.223 0.634 0.000 2.083 190 L HA -0.123 4.208 4.340 -0.014 0.000 0.209 190 L C 2.146 179.102 176.870 0.143 0.000 1.083 190 L CA 2.256 57.280 54.840 0.307 0.000 0.752 190 L CB -0.937 41.161 42.059 0.064 0.000 0.899 190 L HN 0.336 nan 8.230 nan 0.000 0.433 191 I N -3.518 117.118 120.570 0.111 0.000 3.883 191 I HA 0.381 4.542 4.170 -0.014 0.000 0.326 191 I C 1.017 177.155 176.117 0.035 0.000 1.283 191 I CA 0.076 61.410 61.300 0.056 0.000 1.161 191 I CB -0.696 37.323 38.000 0.032 0.000 1.012 191 I HN 0.122 nan 8.210 nan 0.000 0.421 192 G N 0.277 109.089 108.800 0.020 0.000 2.642 192 G HA2 0.183 4.135 3.960 -0.014 0.000 0.291 192 G HA3 0.183 4.135 3.960 -0.014 0.000 0.291 192 G C 0.411 175.309 174.900 -0.002 0.000 1.345 192 G CA 0.040 45.142 45.100 0.003 0.000 1.043 192 G HN 0.059 nan 8.290 nan 0.000 0.528 193 S N -0.988 114.734 115.700 0.036 0.000 2.462 193 S HA -0.110 4.351 4.470 -0.014 0.000 0.243 193 S C 1.672 176.306 174.600 0.057 0.000 1.003 193 S CA 1.833 60.083 58.200 0.083 0.000 0.970 193 S CB -0.272 62.996 63.200 0.113 0.000 0.762 193 S HN 0.590 nan 8.310 nan 0.000 0.510 194 E N -0.525 119.551 120.200 -0.208 0.000 2.444 194 E HA 0.262 4.603 4.350 -0.014 0.000 0.191 194 E C 1.035 177.021 176.600 -1.023 0.000 1.041 194 E CA 0.139 56.183 56.400 -0.593 0.000 0.883 194 E CB 0.634 29.795 29.700 -0.898 0.000 1.024 194 E HN 0.528 nan 8.360 nan 0.000 0.470 195 G N 1.129 109.623 108.800 -0.509 0.000 3.409 195 G HA2 0.484 4.436 3.960 -0.014 0.000 0.168 195 G HA3 0.484 4.436 3.960 -0.014 0.000 0.168 195 G C -0.669 174.403 174.900 0.287 0.000 1.403 195 G CA 0.095 45.024 45.100 -0.285 0.000 1.195 195 G HN 0.213 nan 8.290 nan 0.000 0.751 196 A N -0.216 122.789 122.820 0.307 0.000 2.286 196 A HA 0.607 4.918 4.320 -0.014 0.000 0.286 196 A C 1.005 178.686 177.584 0.162 0.000 1.097 196 A CA 0.496 52.697 52.037 0.274 0.000 0.821 196 A CB 0.908 19.997 19.000 0.148 0.000 1.076 196 A HN 1.481 nan 8.150 nan 0.000 0.490 197 G N 0.226 109.106 108.800 0.133 0.000 3.591 197 G HA2 0.339 4.291 3.960 -0.014 0.000 0.282 197 G HA3 0.339 4.291 3.960 -0.014 0.000 0.282 197 G C 0.755 175.690 174.900 0.058 0.000 1.238 197 G CA -0.044 45.111 45.100 0.091 0.000 0.993 197 G HN 0.632 nan 8.290 nan 0.000 0.542 198 I N -0.354 120.247 120.570 0.052 0.000 2.194 198 I HA -0.118 4.043 4.170 -0.014 0.000 0.246 198 I C 0.583 176.716 176.117 0.026 0.000 1.093 198 I CA 1.013 62.332 61.300 0.032 0.000 1.355 198 I CB -0.082 37.933 38.000 0.025 0.000 1.046 198 I HN -0.038 nan 8.210 nan 0.000 0.413 199 V N 1.948 121.878 119.914 0.028 0.000 2.656 199 V HA 0.324 4.435 4.120 -0.014 0.000 0.307 199 V C -2.178 173.938 176.094 0.037 0.000 1.051 199 V CA -1.624 60.689 62.300 0.023 0.000 0.893 199 V CB 1.900 33.724 31.823 0.001 0.000 0.999 199 V HN -0.003 nan 8.190 nan 0.000 0.426 200 P HA 0.077 nan 4.420 nan 0.000 0.272 200 P C 0.882 178.234 177.300 0.087 0.000 1.223 200 P CA -0.220 62.919 63.100 0.065 0.000 0.784 200 P CB 1.258 32.999 31.700 0.067 0.000 0.923 201 L N 3.199 124.486 121.223 0.107 0.000 2.089 201 L HA -0.248 4.083 4.340 -0.014 0.000 0.213 201 L C 2.302 179.285 176.870 0.187 0.000 1.079 201 L CA 2.113 57.046 54.840 0.155 0.000 0.758 201 L CB -1.249 40.912 42.059 0.171 0.000 0.891 201 L HN 0.468 nan 8.230 nan 0.000 0.433 202 N N -0.677 118.131 118.700 0.181 0.000 2.011 202 N HA -0.262 4.470 4.740 -0.014 0.000 0.199 202 N C 1.793 177.459 175.510 0.259 0.000 1.047 202 N CA 1.964 55.160 53.050 0.244 0.000 0.863 202 N CB -0.094 38.512 38.487 0.199 0.000 1.056 202 N HN 0.327 nan 8.380 nan 0.000 0.427 203 I N 1.123 121.779 120.570 0.143 0.000 2.493 203 I HA -0.142 4.020 4.170 -0.014 0.000 0.254 203 I C 2.241 178.331 176.117 -0.044 0.000 1.160 203 I CA 1.046 62.365 61.300 0.032 0.000 1.445 203 I CB -1.045 36.958 38.000 0.005 0.000 1.086 203 I HN 0.402 nan 8.210 nan 0.000 0.433 204 E N 0.730 120.935 120.200 0.008 0.000 2.274 204 E HA -0.138 4.204 4.350 -0.014 0.000 0.194 204 E C 1.781 178.414 176.600 0.054 0.000 0.996 204 E CA 1.081 57.454 56.400 -0.046 0.000 0.840 204 E CB 0.325 30.059 29.700 0.057 0.000 0.772 204 E HN 0.392 nan 8.360 nan 0.000 0.491 205 T N 1.691 116.330 114.554 0.142 0.000 2.894 205 T HA -0.022 4.320 4.350 -0.014 0.000 0.258 205 T C 1.744 176.488 174.700 0.073 0.000 1.043 205 T CA 0.114 62.332 62.100 0.196 0.000 1.141 205 T CB -0.037 68.977 68.868 0.244 0.000 0.873 205 T HN 0.134 nan 8.240 nan 0.000 0.449 206 L N 1.251 122.377 121.223 -0.161 0.000 2.017 206 L HA -0.003 4.329 4.340 -0.014 0.000 0.208 206 L C 2.225 178.868 176.870 -0.377 0.000 1.073 206 L CA 1.728 56.187 54.840 -0.636 0.000 0.745 206 L CB -0.836 40.546 42.059 -1.128 0.000 0.894 206 L HN 0.317 nan 8.230 nan 0.000 0.432 207 L N -1.157 119.886 121.223 -0.300 0.000 2.017 207 L HA -0.268 4.064 4.340 -0.014 0.000 0.208 207 L C 2.578 179.305 176.870 -0.238 0.000 1.073 207 L CA 1.212 55.868 54.840 -0.307 0.000 0.745 207 L CB -0.681 41.149 42.059 -0.382 0.000 0.894 207 L HN 0.137 nan 8.230 nan 0.000 0.432 208 F N -0.882 119.005 119.950 -0.106 0.000 2.171 208 F HA -0.221 4.298 4.527 -0.014 0.000 0.300 208 F C 2.485 178.323 175.800 0.063 0.000 1.090 208 F CA 1.087 59.063 58.000 -0.041 0.000 1.293 208 F CB -0.532 38.533 39.000 0.109 0.000 1.013 208 F HN 0.084 nan 8.300 nan 0.000 0.486 209 M N -0.621 119.120 119.600 0.236 0.000 2.296 209 M HA -0.089 4.383 4.480 -0.014 0.000 0.265 209 M C 1.714 178.029 176.300 0.025 0.000 1.064 209 M CA 1.232 56.645 55.300 0.189 0.000 1.109 209 M CB -0.465 32.226 32.600 0.151 0.000 1.396 209 M HN 0.018 nan 8.290 nan 0.000 0.430 210 V N 0.300 120.186 119.914 -0.047 0.000 2.500 210 V HA -0.179 3.932 4.120 -0.014 0.000 0.243 210 V C 2.257 178.339 176.094 -0.021 0.000 1.039 210 V CA 0.702 62.956 62.300 -0.077 0.000 1.053 210 V CB -0.356 31.379 31.823 -0.147 0.000 0.695 210 V HN 0.306 nan 8.190 nan 0.000 0.463 211 L N -0.049 121.163 121.223 -0.019 0.000 2.141 211 L HA -0.109 4.223 4.340 -0.014 0.000 0.209 211 L C 2.050 179.020 176.870 0.167 0.000 1.094 211 L CA 1.724 56.575 54.840 0.017 0.000 0.763 211 L CB -0.911 41.027 42.059 -0.201 0.000 0.908 211 L HN 0.300 nan 8.230 nan 0.000 0.437 212 D N -0.681 119.848 120.400 0.215 0.000 2.077 212 D HA -0.134 4.498 4.640 -0.014 0.000 0.197 212 D C 2.395 178.778 176.300 0.138 0.000 0.983 212 D CA 1.420 55.575 54.000 0.259 0.000 0.841 212 D CB -0.399 40.619 40.800 0.363 0.000 0.992 212 D HN 0.021 nan 8.370 nan 0.000 0.450 213 V N 1.475 121.418 119.914 0.048 0.000 2.277 213 V HA -0.319 3.793 4.120 -0.014 0.000 0.253 213 V C 2.574 178.701 176.094 0.055 0.000 1.067 213 V CA 2.518 64.821 62.300 0.005 0.000 1.047 213 V CB -0.935 30.857 31.823 -0.052 0.000 0.649 213 V HN 0.288 nan 8.190 nan 0.000 0.447 214 S N 0.551 116.289 115.700 0.064 0.000 2.428 214 S HA 0.017 4.479 4.470 -0.014 0.000 0.230 214 S C 1.897 176.589 174.600 0.155 0.000 1.014 214 S CA 1.011 59.264 58.200 0.088 0.000 0.957 214 S CB -0.325 62.909 63.200 0.057 0.000 0.784 214 S HN 0.616 nan 8.310 nan 0.000 0.499 215 A N 1.018 123.942 122.820 0.173 0.000 2.208 215 A HA 0.277 4.588 4.320 -0.014 0.000 0.209 215 A C 1.932 179.616 177.584 0.167 0.000 1.161 215 A CA 0.526 52.683 52.037 0.200 0.000 0.782 215 A CB -0.088 19.036 19.000 0.207 0.000 0.816 215 A HN 0.553 nan 8.150 nan 0.000 0.477 216 K N -1.450 119.060 120.400 0.182 0.000 2.557 216 K HA 0.202 4.514 4.320 -0.014 0.000 0.246 216 K C 1.675 178.457 176.600 0.302 0.000 1.206 216 K CA 0.618 57.032 56.287 0.211 0.000 0.820 216 K CB -0.247 32.354 32.500 0.167 0.000 1.588 216 K HN 0.025 nan 8.250 nan 0.000 0.409 217 V N 1.882 121.920 119.914 0.207 0.000 2.324 217 V HA -0.260 3.852 4.120 -0.014 0.000 0.250 217 V C 2.262 178.508 176.094 0.253 0.000 1.060 217 V CA 2.408 64.817 62.300 0.180 0.000 1.042 217 V CB -1.256 30.550 31.823 -0.028 0.000 0.650 217 V HN 0.656 nan 8.190 nan 0.000 0.450 218 G N -0.710 108.199 108.800 0.182 0.000 2.484 218 G HA2 -0.329 3.623 3.960 -0.014 0.000 0.215 218 G HA3 -0.329 3.623 3.960 -0.014 0.000 0.215 218 G C 1.542 176.569 174.900 0.212 0.000 1.219 218 G CA 1.070 46.265 45.100 0.158 0.000 0.791 218 G HN 0.488 nan 8.290 nan 0.000 0.550 219 F N 2.526 122.527 119.950 0.085 0.000 2.120 219 F HA -0.081 4.439 4.527 -0.013 0.000 0.300 219 F C 2.526 178.347 175.800 0.035 0.000 1.095 219 F CA 1.901 59.932 58.000 0.052 0.000 1.249 219 F CB -0.436 38.611 39.000 0.079 0.000 0.995 219 F HN 0.119 nan 8.300 nan 0.000 0.480 220 G N 0.559 109.588 108.800 0.380 0.000 2.422 220 G HA2 -0.195 3.757 3.960 -0.014 0.000 0.218 220 G HA3 -0.195 3.757 3.960 -0.014 0.000 0.218 220 G C 1.762 176.617 174.900 -0.074 0.000 1.146 220 G CA 0.966 46.137 45.100 0.118 0.000 0.769 220 G HN 0.452 nan 8.290 nan 0.000 0.547 221 L N 0.066 121.391 121.223 0.170 0.000 2.056 221 L HA 0.013 4.345 4.340 -0.014 0.000 0.207 221 L C 2.855 179.694 176.870 -0.051 0.000 1.078 221 L CA 0.627 55.533 54.840 0.110 0.000 0.749 221 L CB -0.335 41.808 42.059 0.140 0.000 0.901 221 L HN 0.217 nan 8.230 nan 0.000 0.433 222 I N -0.569 119.934 120.570 -0.112 0.000 2.179 222 I HA -0.324 3.838 4.170 -0.014 0.000 0.242 222 I C 2.501 178.462 176.117 -0.259 0.000 1.088 222 I CA 1.144 62.336 61.300 -0.181 0.000 1.357 222 I CB -0.236 37.623 38.000 -0.235 0.000 1.051 222 I HN 0.221 nan 8.210 nan 0.000 0.409 223 L N 0.865 121.859 121.223 -0.381 0.000 1.988 223 L HA -0.133 4.198 4.340 -0.014 0.000 0.207 223 L C 2.229 178.883 176.870 -0.361 0.000 1.071 223 L CA 1.848 56.430 54.840 -0.430 0.000 0.744 223 L CB -0.486 41.248 42.059 -0.541 0.000 0.893 223 L HN 0.108 nan 8.230 nan 0.000 0.433 224 L N -0.927 120.061 121.223 -0.393 0.000 2.456 224 L HA -0.101 4.230 4.340 -0.014 0.000 0.224 224 L C 2.195 178.945 176.870 -0.200 0.000 1.148 224 L CA 0.620 55.202 54.840 -0.430 0.000 0.825 224 L CB -0.418 41.187 42.059 -0.757 0.000 0.937 224 L HN 0.236 nan 8.230 nan 0.000 0.450 225 R N -0.695 119.728 120.500 -0.130 0.000 2.334 225 R HA 0.065 4.397 4.340 -0.014 0.000 0.216 225 R C 1.119 177.389 176.300 -0.050 0.000 0.905 225 R CA 0.110 56.186 56.100 -0.041 0.000 1.064 225 R CB 0.456 30.753 30.300 -0.005 0.000 1.046 225 R HN 0.376 nan 8.270 nan 0.000 0.508 226 S N -0.796 114.847 115.700 -0.096 0.000 2.677 226 S HA 0.506 4.967 4.470 -0.014 0.000 0.290 226 S C 0.254 174.812 174.600 -0.070 0.000 1.124 226 S CA -0.835 57.312 58.200 -0.088 0.000 1.017 226 S CB 0.883 64.006 63.200 -0.128 0.000 1.215 226 S HN 0.171 nan 8.310 nan 0.000 0.524 227 R N -0.147 120.312 120.500 -0.068 0.000 2.408 227 R HA 0.739 5.070 4.340 -0.014 0.000 0.308 227 R C 0.471 176.732 176.300 -0.066 0.000 1.210 227 R CA -0.263 55.813 56.100 -0.040 0.000 1.115 227 R CB -1.136 29.141 30.300 -0.038 0.000 1.127 227 R HN 1.234 nan 8.270 nan 0.000 0.523 228 A N 3.706 126.487 122.820 -0.066 0.000 3.030 228 A HA 0.420 4.731 4.320 -0.014 0.000 0.273 228 A C 0.711 178.346 177.584 0.086 0.000 1.841 228 A CA -0.228 51.711 52.037 -0.164 0.000 1.479 228 A CB -0.769 18.128 19.000 -0.171 0.000 1.048 228 A HN 1.163 nan 8.150 nan 0.000 0.612 229 I N 1.507 122.115 120.570 0.064 0.000 6.282 229 I HA -0.274 3.887 4.170 -0.014 0.000 0.126 229 I C 0.314 176.602 176.117 0.285 0.000 1.399 229 I CA 0.700 62.104 61.300 0.173 0.000 2.516 229 I CB -1.140 36.998 38.000 0.231 0.000 2.632 229 I HN 0.929 nan 8.210 nan 0.000 0.293 230 F N 3.521 123.504 119.950 0.055 0.000 3.099 230 F HA -0.209 4.309 4.527 -0.014 0.000 0.276 230 F C 0.808 176.642 175.800 0.057 0.000 0.914 230 F CA 1.637 59.664 58.000 0.044 0.000 0.948 230 F CB -1.112 37.909 39.000 0.035 0.000 0.983 230 F HN 0.817 nan 8.300 nan 0.000 0.638 231 G N -0.960 108.013 108.800 0.288 0.000 2.703 231 G HA2 0.798 4.750 3.960 -0.014 0.000 0.294 231 G HA3 0.798 4.750 3.960 -0.014 0.000 0.294 231 G C -1.201 173.798 174.900 0.167 0.000 1.451 231 G CA 0.499 45.734 45.100 0.225 0.000 0.869 231 G HN 0.714 nan 8.290 nan 0.000 0.516 232 E N 0.000 120.284 120.200 0.140 0.000 2.725 232 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 232 E CA 0.000 56.474 56.400 0.123 0.000 0.976 232 E CB 0.000 29.746 29.700 0.077 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440