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 3n3a_1_A DATA FIRST_RESID 6 DATA SEQUENCE ISAINWNKIS DDKDLEVWNR LTSNFWLPEK VPLSNDIPAW QTLTVVEQQL DATA SEQUENCE TMRVFTGLTL LDTLQNVIGA PSLMPDALTP HEEAVLSNIS FMEAVHARSY DATA SEQUENCE SSIFSTLCQT KDVDAAYAWS EENAPLQRKA QIIQQHYRGD DPLKKKIASV DATA SEQUENCE FLESFLFYSG FWLPMYFSSR GKLTNTADLI RLIIRDEAVH GYYIGYKYQK DATA SEQUENCE NMEKISLGQR EELKSFAFDL LLELYDNELQ YTDELYAETP WADDVKAFLC DATA SEQUENCE YNANKALMNL GYEPLFPAEM AEVNPAILAA LS 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.096 176.117 -0.035 0.000 1.063 6 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 6 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 7 S N 2.570 118.242 115.700 -0.047 0.000 2.482 7 S HA 0.830 5.300 4.470 -0.001 0.000 0.303 7 S C 0.013 174.578 174.600 -0.059 0.000 1.091 7 S CA -0.378 57.792 58.200 -0.050 0.000 1.057 7 S CB 1.752 64.918 63.200 -0.057 0.000 1.031 7 S HN 0.780 nan 8.310 nan 0.000 0.485 8 A N 4.180 126.973 122.820 -0.045 0.000 2.548 8 A HA 0.238 4.557 4.320 -0.001 0.000 0.247 8 A C 0.288 177.832 177.584 -0.068 0.000 1.067 8 A CA 0.051 52.065 52.037 -0.039 0.000 0.757 8 A CB -0.390 18.599 19.000 -0.018 0.000 0.996 8 A HN 0.897 nan 8.150 nan 0.000 0.504 9 I N 2.507 123.026 120.570 -0.085 0.000 2.648 9 I HA 0.067 4.237 4.170 -0.001 0.000 0.284 9 I C 0.099 176.166 176.117 -0.082 0.000 1.153 9 I CA 0.033 61.225 61.300 -0.179 0.000 1.426 9 I CB 0.407 38.261 38.000 -0.243 0.000 1.381 9 I HN 0.723 nan 8.210 nan 0.000 0.571 10 N N 6.957 125.589 118.700 -0.113 0.000 2.531 10 N HA 0.154 4.894 4.740 -0.001 0.000 0.268 10 N C -0.501 175.065 175.510 0.094 0.000 1.023 10 N CA -0.504 52.565 53.050 0.031 0.000 0.896 10 N CB 0.663 39.163 38.487 0.022 0.000 1.233 10 N HN 0.608 nan 8.380 nan 0.000 0.512 11 W N 1.819 123.158 121.300 0.065 0.000 3.077 11 W HA 0.220 4.879 4.660 -0.001 0.000 0.245 11 W C 1.003 177.496 176.519 -0.044 0.000 1.316 11 W CA -0.203 57.150 57.345 0.014 0.000 1.537 11 W CB 0.282 29.700 29.460 -0.070 0.000 1.131 11 W HN 0.467 nan 8.180 nan 0.000 0.695 12 N N 0.339 119.126 118.700 0.146 0.000 2.270 12 N HA 0.022 4.761 4.740 -0.001 0.000 0.198 12 N C 0.209 175.732 175.510 0.022 0.000 1.117 12 N CA 0.497 53.591 53.050 0.073 0.000 0.845 12 N CB 0.197 38.724 38.487 0.067 0.000 0.980 12 N HN 0.086 nan 8.380 nan 0.000 0.486 13 K N 1.403 121.803 120.400 0.001 0.000 2.877 13 K HA 0.277 4.596 4.320 -0.001 0.000 0.176 13 K C -0.443 176.092 176.600 -0.107 0.000 1.075 13 K CA -0.429 55.843 56.287 -0.025 0.000 0.939 13 K CB 1.146 33.649 32.500 0.005 0.000 1.237 13 K HN -0.081 nan 8.250 nan 0.000 0.607 14 I N 1.228 121.675 120.570 -0.205 0.000 2.556 14 I HA 0.003 4.172 4.170 -0.001 0.000 0.284 14 I C 1.514 177.525 176.117 -0.177 0.000 1.114 14 I CA 0.433 61.501 61.300 -0.387 0.000 1.418 14 I CB 1.171 38.995 38.000 -0.293 0.000 1.394 14 I HN 0.267 nan 8.210 nan 0.000 0.552 15 S N 3.110 118.725 115.700 -0.141 0.000 2.404 15 S HA -0.015 4.454 4.470 -0.001 0.000 0.223 15 S C 0.516 175.112 174.600 -0.005 0.000 1.040 15 S CA 0.554 58.735 58.200 -0.031 0.000 0.957 15 S CB 0.135 63.345 63.200 0.017 0.000 0.826 15 S HN 0.703 nan 8.310 nan 0.000 0.491 16 D N 0.613 121.015 120.400 0.003 0.000 2.549 16 D HA 0.240 4.880 4.640 -0.001 0.000 0.251 16 D C -0.310 176.022 176.300 0.054 0.000 1.153 16 D CA -0.366 53.675 54.000 0.069 0.000 0.861 16 D CB 1.265 42.158 40.800 0.155 0.000 1.207 16 D HN -0.204 nan 8.370 nan 0.000 0.543 17 D N 2.282 122.710 120.400 0.048 0.000 2.203 17 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 17 D C 1.583 177.929 176.300 0.076 0.000 0.997 17 D CA 0.924 54.951 54.000 0.044 0.000 0.863 17 D CB 0.467 41.292 40.800 0.041 0.000 0.928 17 D HN 0.386 nan 8.370 nan 0.000 0.458 18 K N 0.751 121.201 120.400 0.085 0.000 2.147 18 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 18 K C 1.460 178.196 176.600 0.226 0.000 1.049 18 K CA 0.702 57.042 56.287 0.088 0.000 0.936 18 K CB -0.260 32.150 32.500 -0.151 0.000 0.722 18 K HN 0.252 nan 8.250 nan 0.000 0.446 19 D N 0.957 121.519 120.400 0.270 0.000 2.117 19 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 19 D C 1.934 178.407 176.300 0.288 0.000 0.987 19 D CA 0.730 54.911 54.000 0.302 0.000 0.829 19 D CB -0.151 40.790 40.800 0.235 0.000 0.961 19 D HN 0.047 nan 8.370 nan 0.000 0.460 20 L N 1.236 122.604 121.223 0.241 0.000 2.072 20 L HA -0.077 4.263 4.340 -0.001 0.000 0.205 20 L C 2.133 179.167 176.870 0.275 0.000 1.079 20 L CA 1.690 56.728 54.840 0.331 0.000 0.752 20 L CB -0.602 41.588 42.059 0.218 0.000 0.906 20 L HN -0.059 nan 8.230 nan 0.000 0.436 21 E N -1.010 119.292 120.200 0.171 0.000 2.070 21 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 21 E C 2.032 178.691 176.600 0.098 0.000 1.004 21 E CA 2.009 58.477 56.400 0.114 0.000 0.805 21 E CB -0.023 29.726 29.700 0.082 0.000 0.744 21 E HN 0.404 nan 8.360 nan 0.000 0.451 22 V N 0.856 120.821 119.914 0.085 0.000 2.407 22 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 22 V C 1.963 178.075 176.094 0.030 0.000 1.041 22 V CA 1.559 63.847 62.300 -0.019 0.000 1.040 22 V CB -0.752 30.890 31.823 -0.302 0.000 0.671 22 V HN 0.560 nan 8.190 nan 0.000 0.455 23 W N 1.691 122.974 121.300 -0.028 0.000 2.302 23 W HA -0.292 4.367 4.660 -0.001 0.000 0.320 23 W C 2.243 178.760 176.519 -0.004 0.000 1.241 23 W CA 2.400 59.763 57.345 0.031 0.000 1.264 23 W CB -0.514 29.041 29.460 0.158 0.000 1.154 23 W HN 0.334 nan 8.180 nan 0.000 0.483 24 N N 0.617 119.382 118.700 0.109 0.000 2.120 24 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 24 N C 1.750 177.217 175.510 -0.072 0.000 1.024 24 N CA 2.003 55.044 53.050 -0.016 0.000 0.852 24 N CB -0.793 37.748 38.487 0.089 0.000 1.003 24 N HN 0.122 nan 8.380 nan 0.000 0.424 25 R N 1.139 121.622 120.500 -0.029 0.000 2.073 25 R HA 0.085 4.425 4.340 -0.001 0.000 0.234 25 R C 2.153 178.432 176.300 -0.035 0.000 1.134 25 R CA 1.008 57.092 56.100 -0.027 0.000 0.952 25 R CB -0.635 29.656 30.300 -0.015 0.000 0.850 25 R HN 0.205 nan 8.270 nan 0.000 0.433 26 L N -0.210 120.979 121.223 -0.057 0.000 2.056 26 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 26 L C 2.424 179.242 176.870 -0.087 0.000 1.078 26 L CA 1.843 56.665 54.840 -0.030 0.000 0.749 26 L CB -0.828 41.227 42.059 -0.006 0.000 0.901 26 L HN 0.454 nan 8.230 nan 0.000 0.433 27 T N -3.451 110.932 114.554 -0.287 0.000 2.857 27 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 27 T C 1.981 176.606 174.700 -0.126 0.000 1.048 27 T CA 1.153 63.057 62.100 -0.327 0.000 1.139 27 T CB -0.497 67.923 68.868 -0.746 0.000 0.874 27 T HN 0.398 nan 8.240 nan 0.000 0.455 28 S N 1.607 117.244 115.700 -0.105 0.000 2.481 28 S HA 0.029 4.498 4.470 -0.001 0.000 0.231 28 S C 1.573 176.203 174.600 0.049 0.000 0.996 28 S CA 0.504 58.690 58.200 -0.023 0.000 0.942 28 S CB -0.877 62.304 63.200 -0.031 0.000 0.768 28 S HN 0.683 nan 8.310 nan 0.000 0.520 29 N N 0.362 119.103 118.700 0.069 0.000 2.314 29 N HA 0.232 4.972 4.740 -0.001 0.000 0.200 29 N C -0.368 175.288 175.510 0.244 0.000 1.135 29 N CA -0.378 52.751 53.050 0.131 0.000 0.835 29 N CB -0.008 38.547 38.487 0.112 0.000 0.989 29 N HN 0.425 nan 8.380 nan 0.000 0.478 30 F N 3.267 123.249 119.950 0.052 0.000 2.623 30 F HA -0.059 4.468 4.527 -0.000 0.000 0.383 30 F C 0.168 176.040 175.800 0.119 0.000 1.077 30 F CA -0.108 57.898 58.000 0.011 0.000 1.268 30 F CB 0.290 39.271 39.000 -0.033 0.000 1.053 30 F HN 0.076 nan 8.300 nan 0.000 0.571 31 W N 6.469 127.243 121.300 -0.876 0.000 3.075 31 W HA 0.696 5.356 4.660 -0.000 0.000 0.334 31 W C -2.542 173.451 176.519 -0.876 0.000 1.243 31 W CA -1.476 55.458 57.345 -0.684 0.000 1.170 31 W CB 0.782 30.043 29.460 -0.332 0.000 1.452 31 W HN 0.492 nan 8.180 nan 0.000 0.572 32 L N 2.068 123.099 121.223 -0.320 0.000 2.371 32 L HA 0.371 4.711 4.340 -0.001 0.000 0.262 32 L C -1.256 175.696 176.870 0.136 0.000 1.006 32 L CA -2.162 52.511 54.840 -0.280 0.000 0.818 32 L CB 3.162 45.104 42.059 -0.196 0.000 1.354 32 L HN 0.091 nan 8.230 nan 0.000 0.415 33 P HA -0.124 nan 4.420 nan 0.000 0.222 33 P C 0.724 178.048 177.300 0.040 0.000 1.147 33 P CA 1.037 64.223 63.100 0.143 0.000 0.790 33 P CB 0.417 32.146 31.700 0.049 0.000 0.780 34 E N 0.411 120.621 120.200 0.017 0.000 2.267 34 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 34 E C 1.769 178.377 176.600 0.013 0.000 0.998 34 E CA 1.040 57.445 56.400 0.009 0.000 0.830 34 E CB -0.492 29.215 29.700 0.011 0.000 0.751 34 E HN 0.294 nan 8.360 nan 0.000 0.491 35 K N 0.008 120.425 120.400 0.029 0.000 2.432 35 K HA 0.062 4.382 4.320 -0.001 0.000 0.196 35 K C 0.104 176.701 176.600 -0.005 0.000 1.038 35 K CA 0.232 56.532 56.287 0.022 0.000 0.986 35 K CB 0.249 32.774 32.500 0.042 0.000 0.782 35 K HN 0.021 nan 8.250 nan 0.000 0.485 36 V N 4.766 124.669 119.914 -0.018 0.000 2.370 36 V HA 0.131 4.250 4.120 -0.001 0.000 0.279 36 V C -2.174 173.895 176.094 -0.043 0.000 1.029 36 V CA -1.757 60.512 62.300 -0.052 0.000 0.870 36 V CB 1.360 33.129 31.823 -0.090 0.000 0.984 36 V HN 0.022 nan 8.190 nan 0.000 0.451 37 P HA 0.164 nan 4.420 nan 0.000 0.241 37 P C 0.811 178.089 177.300 -0.037 0.000 1.760 37 P CA 0.049 63.129 63.100 -0.032 0.000 1.081 37 P CB 0.276 31.959 31.700 -0.028 0.000 1.975 38 L N 1.032 122.229 121.223 -0.043 0.000 2.275 38 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 38 L C 2.484 179.329 176.870 -0.041 0.000 1.119 38 L CA 1.568 56.378 54.840 -0.050 0.000 0.790 38 L CB -0.723 41.295 42.059 -0.070 0.000 0.919 38 L HN 0.249 nan 8.230 nan 0.000 0.443 39 S N -0.990 114.689 115.700 -0.034 0.000 2.442 39 S HA -0.178 4.291 4.470 -0.001 0.000 0.236 39 S C 1.408 176.000 174.600 -0.014 0.000 1.007 39 S CA 1.208 59.393 58.200 -0.026 0.000 0.965 39 S CB -0.783 62.405 63.200 -0.020 0.000 0.773 39 S HN 0.542 nan 8.310 nan 0.000 0.504 40 N N 1.376 120.067 118.700 -0.014 0.000 2.609 40 N HA -0.005 4.735 4.740 -0.001 0.000 0.190 40 N C 0.347 175.857 175.510 0.001 0.000 1.157 40 N CA 0.740 53.785 53.050 -0.008 0.000 0.918 40 N CB -0.040 38.438 38.487 -0.014 0.000 0.978 40 N HN 0.364 nan 8.380 nan 0.000 0.448 41 D N 0.204 120.607 120.400 0.005 0.000 2.367 41 D HA 0.134 4.773 4.640 -0.001 0.000 0.207 41 D C 1.724 178.068 176.300 0.074 0.000 1.034 41 D CA 0.002 54.021 54.000 0.031 0.000 0.861 41 D CB 0.291 41.110 40.800 0.032 0.000 0.943 41 D HN 0.221 nan 8.370 nan 0.000 0.515 42 I N 1.561 122.163 120.570 0.053 0.000 2.151 42 I HA -0.232 3.938 4.170 -0.001 0.000 0.243 42 I C -0.628 175.569 176.117 0.133 0.000 1.080 42 I CA 1.330 62.685 61.300 0.091 0.000 1.339 42 I CB -1.197 36.828 38.000 0.042 0.000 1.039 42 I HN 0.024 nan 8.210 nan 0.000 0.409 43 P HA -0.152 nan 4.420 nan 0.000 0.217 43 P C 1.449 178.780 177.300 0.052 0.000 1.150 43 P CA 1.741 64.875 63.100 0.057 0.000 0.832 43 P CB -0.020 31.696 31.700 0.027 0.000 0.787 44 A N -0.744 122.106 122.820 0.050 0.000 1.898 44 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 44 A C 2.187 179.782 177.584 0.018 0.000 1.181 44 A CA 1.099 53.142 52.037 0.009 0.000 0.620 44 A CB -1.971 17.022 19.000 -0.012 0.000 0.819 44 A HN 0.293 nan 8.150 nan 0.000 0.442 45 W N 0.736 121.986 121.300 -0.083 0.000 2.338 45 W HA -0.213 4.447 4.660 -0.000 0.000 0.304 45 W C 1.756 178.243 176.519 -0.052 0.000 1.212 45 W CA 2.130 59.432 57.345 -0.072 0.000 1.264 45 W CB -0.232 29.214 29.460 -0.023 0.000 1.142 45 W HN 0.381 nan 8.180 nan 0.000 0.512 46 Q N -0.299 119.530 119.800 0.049 0.000 2.170 46 Q HA -0.159 4.180 4.340 -0.001 0.000 0.203 46 Q C 2.234 178.157 176.000 -0.128 0.000 0.976 46 Q CA 2.650 58.429 55.803 -0.039 0.000 0.858 46 Q CB -1.089 27.678 28.738 0.048 0.000 0.907 46 Q HN 0.483 nan 8.270 nan 0.000 0.433 47 T N -2.498 111.987 114.554 -0.116 0.000 3.088 47 T HA 0.122 4.472 4.350 -0.001 0.000 0.259 47 T C 1.081 175.686 174.700 -0.158 0.000 1.122 47 T CA -0.097 61.936 62.100 -0.111 0.000 1.095 47 T CB -0.114 68.708 68.868 -0.076 0.000 0.930 47 T HN -0.010 nan 8.240 nan 0.000 0.508 48 L N 3.275 124.338 121.223 -0.267 0.000 2.426 48 L HA 0.308 4.648 4.340 -0.001 0.000 0.271 48 L C 1.278 177.990 176.870 -0.264 0.000 1.169 48 L CA -0.747 53.914 54.840 -0.298 0.000 0.836 48 L CB 0.583 42.346 42.059 -0.493 0.000 1.112 48 L HN 0.304 nan 8.230 nan 0.000 0.465 49 T N -0.850 113.609 114.554 -0.157 0.000 2.802 49 T HA 0.106 4.455 4.350 -0.001 0.000 0.305 49 T C 1.316 175.909 174.700 -0.179 0.000 1.053 49 T CA -0.867 61.154 62.100 -0.132 0.000 1.058 49 T CB 1.089 69.913 68.868 -0.073 0.000 0.988 49 T HN 0.275 nan 8.240 nan 0.000 0.539 50 V N 1.827 121.654 119.914 -0.145 0.000 2.332 50 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 50 V C 2.746 178.761 176.094 -0.133 0.000 1.055 50 V CA 1.899 64.116 62.300 -0.139 0.000 1.038 50 V CB -0.881 30.884 31.823 -0.095 0.000 0.651 50 V HN 0.818 nan 8.190 nan 0.000 0.450 51 V N -0.274 119.570 119.914 -0.117 0.000 2.407 51 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 51 V C 2.409 178.446 176.094 -0.095 0.000 1.055 51 V CA 2.365 64.592 62.300 -0.123 0.000 1.049 51 V CB -0.239 31.505 31.823 -0.133 0.000 0.662 51 V HN 0.670 nan 8.190 nan 0.000 0.455 52 E N -0.795 119.380 120.200 -0.040 0.000 2.072 52 E HA -0.248 4.102 4.350 -0.001 0.000 0.191 52 E C 2.284 178.900 176.600 0.028 0.000 0.985 52 E CA 1.428 57.891 56.400 0.104 0.000 0.801 52 E CB -0.138 29.681 29.700 0.199 0.000 0.750 52 E HN 0.692 nan 8.360 nan 0.000 0.452 53 Q N 0.553 120.239 119.800 -0.190 0.000 2.050 53 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 53 Q C 2.266 178.278 176.000 0.020 0.000 0.980 53 Q CA 1.421 57.042 55.803 -0.303 0.000 0.840 53 Q CB -0.114 28.286 28.738 -0.564 0.000 0.898 53 Q HN 0.271 nan 8.270 nan 0.000 0.424 54 Q N 0.440 120.205 119.800 -0.059 0.000 2.084 54 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 54 Q C 2.096 177.995 176.000 -0.169 0.000 0.978 54 Q CA 1.100 56.841 55.803 -0.104 0.000 0.844 54 Q CB -0.077 28.559 28.738 -0.170 0.000 0.898 54 Q HN 0.288 nan 8.270 nan 0.000 0.426 55 L N 0.354 121.477 121.223 -0.166 0.000 2.012 55 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 55 L C 2.131 178.894 176.870 -0.179 0.000 1.073 55 L CA 2.409 57.102 54.840 -0.245 0.000 0.748 55 L CB -1.039 40.915 42.059 -0.176 0.000 0.891 55 L HN 0.215 nan 8.230 nan 0.000 0.431 56 T N -0.334 114.240 114.554 0.034 0.000 2.720 56 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 56 T C 1.911 176.686 174.700 0.125 0.000 1.037 56 T CA 2.235 64.404 62.100 0.115 0.000 1.144 56 T CB -0.287 68.893 68.868 0.520 0.000 0.864 56 T HN 0.336 nan 8.240 nan 0.000 0.444 57 M N 0.216 119.952 119.600 0.226 0.000 2.175 57 M HA 0.001 4.480 4.480 -0.001 0.000 0.264 57 M C 2.540 178.859 176.300 0.032 0.000 1.063 57 M CA 1.419 56.859 55.300 0.233 0.000 1.119 57 M CB -0.260 32.395 32.600 0.092 0.000 1.377 57 M HN 0.091 nan 8.290 nan 0.000 0.415 58 R N -0.437 119.982 120.500 -0.134 0.000 2.090 58 R HA -0.054 4.285 4.340 -0.001 0.000 0.228 58 R C 2.178 178.410 176.300 -0.113 0.000 1.110 58 R CA 0.975 56.961 56.100 -0.191 0.000 0.973 58 R CB -0.449 29.503 30.300 -0.580 0.000 0.869 58 R HN 0.196 nan 8.270 nan 0.000 0.440 59 V N 0.551 120.319 119.914 -0.244 0.000 2.287 59 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 59 V C 1.895 177.848 176.094 -0.234 0.000 1.053 59 V CA 1.808 63.920 62.300 -0.314 0.000 1.027 59 V CB -0.428 31.078 31.823 -0.528 0.000 0.646 59 V HN 0.157 nan 8.190 nan 0.000 0.447 60 F N 0.984 120.918 119.950 -0.026 0.000 2.293 60 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 60 F C 2.739 178.473 175.800 -0.109 0.000 1.089 60 F CA 1.423 59.332 58.000 -0.153 0.000 1.377 60 F CB -1.592 37.373 39.000 -0.059 0.000 1.051 60 F HN 0.323 nan 8.300 nan 0.000 0.511 61 T N -2.516 112.164 114.554 0.211 0.000 2.788 61 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 61 T C 2.429 177.152 174.700 0.039 0.000 1.044 61 T CA 1.237 63.321 62.100 -0.027 0.000 1.139 61 T CB -1.213 67.435 68.868 -0.367 0.000 0.867 61 T HN 0.265 nan 8.240 nan 0.000 0.454 62 G N 1.887 110.715 108.800 0.046 0.000 2.421 62 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.216 62 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.216 62 G C 1.556 176.379 174.900 -0.129 0.000 1.171 62 G CA 0.788 45.906 45.100 0.030 0.000 0.775 62 G HN 0.527 nan 8.290 nan 0.000 0.543 63 L N 0.568 121.625 121.223 -0.277 0.000 2.131 63 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 63 L C 3.139 179.919 176.870 -0.150 0.000 1.092 63 L CA 1.429 55.987 54.840 -0.470 0.000 0.759 63 L CB -0.903 40.758 42.059 -0.663 0.000 0.903 63 L HN 0.184 nan 8.230 nan 0.000 0.435 64 T N 0.534 115.043 114.554 -0.074 0.000 2.720 64 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 64 T C 1.865 176.740 174.700 0.292 0.000 1.037 64 T CA 1.464 63.750 62.100 0.310 0.000 1.144 64 T CB -0.279 68.846 68.868 0.428 0.000 0.864 64 T HN 0.160 nan 8.240 nan 0.000 0.444 65 L N 0.881 122.224 121.223 0.199 0.000 2.042 65 L HA 0.008 4.348 4.340 -0.001 0.000 0.210 65 L C 2.099 179.075 176.870 0.177 0.000 1.076 65 L CA 1.675 56.617 54.840 0.172 0.000 0.749 65 L CB -0.600 41.523 42.059 0.107 0.000 0.893 65 L HN 0.256 nan 8.230 nan 0.000 0.432 66 L N -1.162 120.155 121.223 0.155 0.000 2.131 66 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 66 L C 2.224 179.374 176.870 0.467 0.000 1.087 66 L CA 0.982 55.974 54.840 0.254 0.000 0.767 66 L CB -0.817 41.298 42.059 0.092 0.000 0.917 66 L HN 0.251 nan 8.230 nan 0.000 0.441 67 D N -0.251 120.488 120.400 0.566 0.000 2.178 67 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 67 D C 2.100 178.597 176.300 0.327 0.000 0.974 67 D CA 1.448 55.762 54.000 0.524 0.000 0.841 67 D CB 0.155 41.347 40.800 0.653 0.000 0.953 67 D HN 0.267 nan 8.370 nan 0.000 0.478 68 T N 1.438 116.166 114.554 0.290 0.000 2.708 68 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 68 T C 1.960 176.770 174.700 0.184 0.000 1.037 68 T CA 0.511 62.736 62.100 0.209 0.000 1.146 68 T CB -0.310 68.675 68.868 0.194 0.000 0.865 68 T HN 0.062 nan 8.240 nan 0.000 0.435 69 L N 1.362 122.711 121.223 0.211 0.000 2.043 69 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 69 L C 2.407 179.407 176.870 0.215 0.000 1.075 69 L CA 1.796 56.768 54.840 0.219 0.000 0.752 69 L CB -0.768 41.444 42.059 0.255 0.000 0.891 69 L HN 0.111 nan 8.230 nan 0.000 0.432 70 Q N -0.452 119.490 119.800 0.237 0.000 2.124 70 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 70 Q C 2.179 178.225 176.000 0.076 0.000 0.977 70 Q CA 1.864 57.767 55.803 0.167 0.000 0.850 70 Q CB -0.692 28.171 28.738 0.208 0.000 0.901 70 Q HN 0.703 nan 8.270 nan 0.000 0.429 71 N N -0.003 118.753 118.700 0.093 0.000 2.135 71 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 71 N C 1.615 177.153 175.510 0.047 0.000 1.027 71 N CA 1.275 54.359 53.050 0.056 0.000 0.849 71 N CB 0.050 38.574 38.487 0.062 0.000 1.002 71 N HN -0.019 nan 8.380 nan 0.000 0.425 72 V N -0.056 119.897 119.914 0.065 0.000 2.446 72 V HA 0.066 4.185 4.120 -0.001 0.000 0.244 72 V C 1.875 177.990 176.094 0.035 0.000 1.039 72 V CA 1.229 63.564 62.300 0.057 0.000 1.045 72 V CB -0.146 31.722 31.823 0.075 0.000 0.681 72 V HN 0.314 nan 8.190 nan 0.000 0.459 73 I N -0.981 119.607 120.570 0.030 0.000 3.673 73 I HA 0.234 4.403 4.170 -0.001 0.000 0.281 73 I C 2.443 178.430 176.117 -0.217 0.000 1.182 73 I CA 0.970 62.266 61.300 -0.005 0.000 1.391 73 I CB -0.706 37.365 38.000 0.118 0.000 1.383 73 I HN 0.285 nan 8.210 nan 0.000 0.456 74 G N 1.471 110.072 108.800 -0.333 0.000 2.639 74 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.216 74 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.216 74 G C 1.800 176.391 174.900 -0.515 0.000 1.267 74 G CA 1.279 45.857 45.100 -0.870 0.000 0.801 74 G HN 0.428 nan 8.290 nan 0.000 0.592 75 A N 1.505 124.195 122.820 -0.217 0.000 1.877 75 A HA 0.060 4.380 4.320 -0.001 0.000 0.216 75 A C 0.847 178.378 177.584 -0.089 0.000 1.186 75 A CA 2.196 54.162 52.037 -0.118 0.000 0.620 75 A CB -1.257 17.707 19.000 -0.060 0.000 0.822 75 A HN 0.399 nan 8.150 nan 0.000 0.443 76 P HA -0.166 nan 4.420 nan 0.000 0.216 76 P C 1.883 179.151 177.300 -0.053 0.000 1.150 76 P CA 1.981 65.057 63.100 -0.040 0.000 0.837 76 P CB -0.212 31.474 31.700 -0.023 0.000 0.786 77 S N -0.859 114.775 115.700 -0.109 0.000 2.442 77 S HA -0.109 4.360 4.470 -0.001 0.000 0.236 77 S C 1.777 176.351 174.600 -0.043 0.000 1.007 77 S CA 1.029 59.184 58.200 -0.076 0.000 0.965 77 S CB -1.533 61.599 63.200 -0.112 0.000 0.773 77 S HN 0.109 nan 8.310 nan 0.000 0.504 78 L N -0.123 121.064 121.223 -0.059 0.000 2.418 78 L HA 0.167 4.507 4.340 -0.001 0.000 0.218 78 L C 2.633 179.503 176.870 0.001 0.000 1.125 78 L CA 0.520 55.350 54.840 -0.016 0.000 0.835 78 L CB -0.581 41.470 42.059 -0.013 0.000 0.953 78 L HN 0.331 nan 8.230 nan 0.000 0.454 79 M N 0.231 119.832 119.600 0.001 0.000 2.117 79 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 79 M C -0.316 175.987 176.300 0.005 0.000 1.065 79 M CA 1.981 57.288 55.300 0.012 0.000 1.114 79 M CB -1.273 31.336 32.600 0.014 0.000 1.361 79 M HN 0.090 nan 8.290 nan 0.000 0.408 80 P HA -0.100 nan 4.420 nan 0.000 0.226 80 P C 0.026 177.323 177.300 -0.006 0.000 1.153 80 P CA 1.102 64.201 63.100 -0.002 0.000 0.777 80 P CB -0.102 31.599 31.700 0.002 0.000 0.794 81 D N -0.921 119.477 120.400 -0.003 0.000 2.340 81 D HA 0.148 4.787 4.640 -0.001 0.000 0.217 81 D C 0.723 177.012 176.300 -0.018 0.000 1.081 81 D CA 0.010 54.004 54.000 -0.010 0.000 0.842 81 D CB -0.117 40.681 40.800 -0.003 0.000 0.934 81 D HN 0.076 nan 8.370 nan 0.000 0.511 82 A N 0.609 123.422 122.820 -0.011 0.000 2.462 82 A HA 0.180 4.500 4.320 -0.001 0.000 0.243 82 A C 1.280 178.851 177.584 -0.022 0.000 1.076 82 A CA -0.160 51.872 52.037 -0.009 0.000 0.773 82 A CB 0.372 19.377 19.000 0.008 0.000 1.010 82 A HN 0.186 nan 8.150 nan 0.000 0.493 83 L N 1.383 122.592 121.223 -0.023 0.000 2.307 83 L HA 0.088 4.428 4.340 -0.001 0.000 0.211 83 L C 1.259 178.118 176.870 -0.018 0.000 1.099 83 L CA 1.263 56.086 54.840 -0.029 0.000 0.816 83 L CB -0.291 41.744 42.059 -0.041 0.000 0.952 83 L HN 0.935 nan 8.230 nan 0.000 0.455 84 T N -5.930 108.621 114.554 -0.005 0.000 2.896 84 T HA 0.360 4.709 4.350 -0.001 0.000 0.297 84 T C -2.303 172.333 174.700 -0.106 0.000 1.108 84 T CA -1.754 60.334 62.100 -0.020 0.000 1.004 84 T CB 1.933 70.850 68.868 0.082 0.000 1.159 84 T HN -0.329 nan 8.240 nan 0.000 0.499 85 P HA -0.085 nan 4.420 nan 0.000 0.218 85 P C 0.919 177.901 177.300 -0.530 0.000 1.149 85 P CA 1.442 64.290 63.100 -0.420 0.000 0.817 85 P CB -0.186 31.163 31.700 -0.585 0.000 0.785 86 H N -0.262 118.581 119.070 -0.378 0.000 2.389 86 H HA -0.048 4.508 4.556 -0.001 0.000 0.299 86 H C 2.222 177.492 175.328 -0.096 0.000 1.081 86 H CA 1.295 57.015 56.048 -0.546 0.000 1.345 86 H CB -0.628 28.657 29.762 -0.794 0.000 1.393 86 H HN 0.260 nan 8.280 nan 0.000 0.520 87 E N 1.378 121.655 120.200 0.129 0.000 2.077 87 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 87 E C 1.644 178.364 176.600 0.201 0.000 0.989 87 E CA 1.170 57.729 56.400 0.264 0.000 0.800 87 E CB 0.088 29.914 29.700 0.210 0.000 0.746 87 E HN 0.611 nan 8.360 nan 0.000 0.452 88 E N 0.137 120.384 120.200 0.078 0.000 2.085 88 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 88 E C 2.068 178.741 176.600 0.122 0.000 0.994 88 E CA 1.011 57.451 56.400 0.067 0.000 0.801 88 E CB -0.175 29.522 29.700 -0.005 0.000 0.743 88 E HN 0.371 nan 8.360 nan 0.000 0.453 89 A N 0.945 123.843 122.820 0.129 0.000 1.902 89 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 89 A C 2.518 180.373 177.584 0.450 0.000 1.181 89 A CA 1.240 53.429 52.037 0.253 0.000 0.623 89 A CB -0.684 18.459 19.000 0.238 0.000 0.818 89 A HN 0.122 nan 8.150 nan 0.000 0.443 90 V N 0.119 120.313 119.914 0.467 0.000 2.407 90 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 90 V C 2.531 178.791 176.094 0.277 0.000 1.055 90 V CA 1.920 64.492 62.300 0.454 0.000 1.049 90 V CB -0.745 31.251 31.823 0.289 0.000 0.662 90 V HN 0.567 nan 8.190 nan 0.000 0.455 91 L N -0.446 120.925 121.223 0.248 0.000 2.131 91 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 91 L C 2.614 179.557 176.870 0.123 0.000 1.092 91 L CA 1.332 56.265 54.840 0.156 0.000 0.759 91 L CB -0.559 41.578 42.059 0.130 0.000 0.903 91 L HN 0.292 nan 8.230 nan 0.000 0.435 92 S N -0.156 115.644 115.700 0.167 0.000 2.356 92 S HA -0.209 4.260 4.470 -0.001 0.000 0.223 92 S C 1.843 176.549 174.600 0.177 0.000 1.032 92 S CA 1.590 59.885 58.200 0.158 0.000 1.005 92 S CB -0.443 62.863 63.200 0.176 0.000 0.867 92 S HN 0.513 nan 8.310 nan 0.000 0.449 93 N N 1.434 120.261 118.700 0.212 0.000 2.084 93 N HA -0.107 4.632 4.740 -0.001 0.000 0.190 93 N C 1.772 177.350 175.510 0.113 0.000 1.030 93 N CA 1.351 54.501 53.050 0.167 0.000 0.849 93 N CB -0.293 38.227 38.487 0.054 0.000 1.012 93 N HN 0.384 nan 8.380 nan 0.000 0.423 94 I N 0.576 121.159 120.570 0.021 0.000 2.163 94 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 94 I C 2.719 178.780 176.117 -0.094 0.000 1.085 94 I CA 1.086 62.288 61.300 -0.163 0.000 1.347 94 I CB -0.508 37.283 38.000 -0.348 0.000 1.044 94 I HN 0.199 nan 8.210 nan 0.000 0.408 95 S N 0.717 116.409 115.700 -0.013 0.000 2.365 95 S HA -0.272 4.197 4.470 -0.001 0.000 0.225 95 S C 2.084 176.706 174.600 0.036 0.000 1.039 95 S CA 1.855 60.064 58.200 0.015 0.000 1.033 95 S CB -0.510 62.719 63.200 0.048 0.000 0.887 95 S HN 0.470 nan 8.310 nan 0.000 0.447 96 F N 1.847 121.772 119.950 -0.042 0.000 2.134 96 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 96 F C 2.010 177.740 175.800 -0.116 0.000 1.097 96 F CA 1.560 59.528 58.000 -0.054 0.000 1.264 96 F CB -0.476 38.505 39.000 -0.032 0.000 1.001 96 F HN 0.195 nan 8.300 nan 0.000 0.479 97 M N 0.546 119.844 119.600 -0.502 0.000 2.296 97 M HA -0.119 4.361 4.480 -0.001 0.000 0.265 97 M C 1.966 177.752 176.300 -0.856 0.000 1.064 97 M CA 1.120 55.968 55.300 -0.754 0.000 1.109 97 M CB -1.201 31.172 32.600 -0.379 0.000 1.396 97 M HN 0.198 nan 8.290 nan 0.000 0.430 98 E N 0.436 120.350 120.200 -0.476 0.000 2.077 98 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 98 E C 2.117 178.603 176.600 -0.190 0.000 0.989 98 E CA 1.519 57.749 56.400 -0.283 0.000 0.800 98 E CB -0.507 29.174 29.700 -0.033 0.000 0.746 98 E HN 0.492 nan 8.360 nan 0.000 0.452 99 A N 1.226 123.919 122.820 -0.212 0.000 1.933 99 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 99 A C 2.644 180.082 177.584 -0.243 0.000 1.175 99 A CA 1.374 53.328 52.037 -0.138 0.000 0.628 99 A CB -0.638 18.334 19.000 -0.047 0.000 0.814 99 A HN 0.134 nan 8.150 nan 0.000 0.444 100 V N -0.135 119.465 119.914 -0.524 0.000 2.295 100 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 100 V C 2.264 178.149 176.094 -0.347 0.000 1.049 100 V CA 2.288 64.237 62.300 -0.584 0.000 1.024 100 V CB -1.309 29.898 31.823 -1.026 0.000 0.648 100 V HN 0.745 nan 8.190 nan 0.000 0.447 101 H N 0.206 119.094 119.070 -0.304 0.000 2.289 101 H HA -0.193 4.362 4.556 -0.001 0.000 0.296 101 H C 2.390 177.500 175.328 -0.364 0.000 1.091 101 H CA 1.236 57.178 56.048 -0.176 0.000 1.274 101 H CB -0.202 29.593 29.762 0.054 0.000 1.364 101 H HN 0.476 nan 8.280 nan 0.000 0.490 102 A N 1.491 124.345 122.820 0.057 0.000 1.883 102 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 102 A C 2.338 179.946 177.584 0.041 0.000 1.186 102 A CA 1.514 53.657 52.037 0.178 0.000 0.624 102 A CB -0.531 18.608 19.000 0.233 0.000 0.822 102 A HN 0.239 nan 8.150 nan 0.000 0.444 103 R N 0.617 121.089 120.500 -0.046 0.000 2.105 103 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 103 R C 2.484 178.714 176.300 -0.117 0.000 1.135 103 R CA 2.182 58.254 56.100 -0.047 0.000 0.967 103 R CB -0.703 29.551 30.300 -0.076 0.000 0.861 103 R HN 0.675 nan 8.270 nan 0.000 0.442 104 S N -0.342 115.214 115.700 -0.240 0.000 2.399 104 S HA -0.165 4.304 4.470 -0.001 0.000 0.231 104 S C 1.938 176.303 174.600 -0.391 0.000 1.022 104 S CA 1.111 59.148 58.200 -0.272 0.000 0.983 104 S CB -0.639 62.454 63.200 -0.179 0.000 0.803 104 S HN 0.398 nan 8.310 nan 0.000 0.480 105 Y N 2.262 122.420 120.300 -0.237 0.000 2.224 105 Y HA 0.068 4.618 4.550 -0.001 0.000 0.289 105 Y C 3.106 178.559 175.900 -0.745 0.000 1.146 105 Y CA 0.565 58.321 58.100 -0.574 0.000 1.182 105 Y CB -1.200 37.037 38.460 -0.372 0.000 0.983 105 Y HN 0.249 nan 8.280 nan 0.000 0.524 106 S N -0.516 115.118 115.700 -0.111 0.000 2.399 106 S HA -0.185 4.284 4.470 -0.001 0.000 0.231 106 S C 2.263 176.856 174.600 -0.012 0.000 1.022 106 S CA 1.350 59.603 58.200 0.088 0.000 0.983 106 S CB -0.408 62.907 63.200 0.192 0.000 0.803 106 S HN 0.449 nan 8.310 nan 0.000 0.480 107 S N 1.614 117.252 115.700 -0.104 0.000 2.356 107 S HA -0.018 4.452 4.470 -0.001 0.000 0.223 107 S C 1.779 176.295 174.600 -0.140 0.000 1.032 107 S CA 1.061 59.204 58.200 -0.095 0.000 1.005 107 S CB -0.405 62.734 63.200 -0.101 0.000 0.867 107 S HN 0.438 nan 8.310 nan 0.000 0.449 108 I N 0.784 121.190 120.570 -0.272 0.000 2.163 108 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 108 I C 1.997 178.007 176.117 -0.178 0.000 1.085 108 I CA 1.345 62.465 61.300 -0.301 0.000 1.347 108 I CB -0.494 37.206 38.000 -0.500 0.000 1.044 108 I HN 0.195 nan 8.210 nan 0.000 0.408 109 F N 0.540 120.450 119.950 -0.067 0.000 2.102 109 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 109 F C 2.992 178.744 175.800 -0.080 0.000 1.105 109 F CA 1.534 59.498 58.000 -0.061 0.000 1.239 109 F CB -1.508 37.518 39.000 0.043 0.000 0.991 109 F HN 0.045 nan 8.300 nan 0.000 0.474 110 S N -0.558 115.226 115.700 0.140 0.000 2.359 110 S HA -0.191 4.279 4.470 -0.001 0.000 0.224 110 S C 2.125 176.721 174.600 -0.008 0.000 1.035 110 S CA 2.201 60.439 58.200 0.063 0.000 1.018 110 S CB -0.557 62.671 63.200 0.048 0.000 0.876 110 S HN 0.425 nan 8.310 nan 0.000 0.448 111 T N 2.015 116.538 114.554 -0.053 0.000 2.770 111 T HA 0.138 4.487 4.350 -0.001 0.000 0.263 111 T C 1.757 176.362 174.700 -0.157 0.000 1.039 111 T CA 1.376 63.423 62.100 -0.087 0.000 1.142 111 T CB -0.227 68.584 68.868 -0.094 0.000 0.868 111 T HN 0.312 nan 8.240 nan 0.000 0.435 112 L N -0.248 120.809 121.223 -0.277 0.000 2.357 112 L HA 0.234 4.574 4.340 -0.001 0.000 0.211 112 L C 0.668 177.085 176.870 -0.755 0.000 1.075 112 L CA 0.061 54.545 54.840 -0.592 0.000 0.830 112 L CB 0.194 41.747 42.059 -0.844 0.000 0.996 112 L HN 0.295 nan 8.230 nan 0.000 0.467 113 C N -0.440 118.602 119.300 -0.430 0.000 2.505 113 C HA 0.484 4.944 4.460 -0.001 0.000 0.358 113 C C 0.003 174.974 174.990 -0.031 0.000 1.226 113 C CA -1.068 57.805 59.018 -0.241 0.000 1.900 113 C CB 1.533 29.203 27.740 -0.117 0.000 2.306 113 C HN 0.214 nan 8.230 nan 0.000 0.512 114 Q N 0.882 120.718 119.800 0.059 0.000 2.256 114 Q HA 0.248 4.587 4.340 -0.001 0.000 0.254 114 Q C 1.052 177.074 176.000 0.037 0.000 0.916 114 Q CA 0.077 55.915 55.803 0.059 0.000 0.932 114 Q CB 1.158 29.949 28.738 0.088 0.000 1.207 114 Q HN 0.816 nan 8.270 nan 0.000 0.426 115 T N 2.854 117.429 114.554 0.034 0.000 2.624 115 T HA -0.272 4.078 4.350 -0.001 0.000 0.268 115 T C 1.564 176.280 174.700 0.027 0.000 1.041 115 T CA 2.350 64.469 62.100 0.031 0.000 1.159 115 T CB -0.031 68.859 68.868 0.036 0.000 0.863 115 T HN 0.663 nan 8.240 nan 0.000 0.434 116 K N 1.443 121.862 120.400 0.031 0.000 2.074 116 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 116 K C 1.723 178.340 176.600 0.028 0.000 1.048 116 K CA 2.032 58.338 56.287 0.031 0.000 0.926 116 K CB -0.341 32.178 32.500 0.031 0.000 0.713 116 K HN 0.206 nan 8.250 nan 0.000 0.444 117 D N 0.969 121.385 120.400 0.026 0.000 2.123 117 D HA -0.086 4.553 4.640 -0.001 0.000 0.200 117 D C 2.110 178.390 176.300 -0.034 0.000 0.976 117 D CA 0.980 54.990 54.000 0.017 0.000 0.831 117 D CB -0.299 40.535 40.800 0.057 0.000 0.974 117 D HN 0.061 nan 8.370 nan 0.000 0.469 118 V N 1.548 121.413 119.914 -0.082 0.000 2.287 118 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 118 V C 1.787 177.845 176.094 -0.060 0.000 1.053 118 V CA 1.855 64.004 62.300 -0.252 0.000 1.027 118 V CB -0.432 31.193 31.823 -0.329 0.000 0.646 118 V HN 0.096 nan 8.190 nan 0.000 0.447 119 D N 0.213 120.653 120.400 0.066 0.000 2.178 119 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 119 D C 2.170 178.549 176.300 0.132 0.000 0.980 119 D CA 1.550 55.639 54.000 0.148 0.000 0.842 119 D CB -0.268 40.581 40.800 0.080 0.000 0.948 119 D HN 0.463 nan 8.370 nan 0.000 0.472 120 A N 0.770 123.634 122.820 0.073 0.000 1.930 120 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 120 A C 2.276 179.922 177.584 0.103 0.000 1.175 120 A CA 1.771 53.857 52.037 0.081 0.000 0.627 120 A CB -0.473 18.554 19.000 0.045 0.000 0.815 120 A HN 0.222 nan 8.150 nan 0.000 0.443 121 A N -1.527 121.306 122.820 0.022 0.000 1.930 121 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 121 A C 2.059 179.687 177.584 0.073 0.000 1.175 121 A CA 1.298 53.328 52.037 -0.012 0.000 0.627 121 A CB -0.746 18.147 19.000 -0.180 0.000 0.815 121 A HN 0.594 nan 8.150 nan 0.000 0.443 122 Y N -0.128 120.199 120.300 0.045 0.000 2.181 122 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 122 Y C 2.930 178.889 175.900 0.098 0.000 1.146 122 Y CA 1.063 59.207 58.100 0.072 0.000 1.164 122 Y CB -0.185 38.292 38.460 0.029 0.000 0.982 122 Y HN 0.360 nan 8.280 nan 0.000 0.515 123 A N -0.686 122.288 122.820 0.257 0.000 1.902 123 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 123 A C 1.920 179.612 177.584 0.179 0.000 1.181 123 A CA 1.539 53.681 52.037 0.175 0.000 0.623 123 A CB -1.407 17.674 19.000 0.136 0.000 0.818 123 A HN 0.753 nan 8.150 nan 0.000 0.443 124 W N 1.110 122.430 121.300 0.034 0.000 2.342 124 W HA -0.175 4.485 4.660 -0.001 0.000 0.297 124 W C 2.433 178.971 176.519 0.031 0.000 1.213 124 W CA 2.034 59.390 57.345 0.017 0.000 1.251 124 W CB -0.185 29.271 29.460 -0.007 0.000 1.136 124 W HN 0.285 nan 8.180 nan 0.000 0.526 125 S N 0.317 116.179 115.700 0.270 0.000 2.368 125 S HA -0.198 4.271 4.470 -0.001 0.000 0.224 125 S C 1.589 176.176 174.600 -0.021 0.000 1.029 125 S CA 1.550 59.827 58.200 0.129 0.000 0.988 125 S CB -0.428 62.902 63.200 0.216 0.000 0.838 125 S HN 0.338 nan 8.310 nan 0.000 0.462 126 E N 0.982 121.200 120.200 0.029 0.000 2.160 126 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 126 E C 1.633 178.183 176.600 -0.084 0.000 0.991 126 E CA 0.906 57.302 56.400 -0.006 0.000 0.810 126 E CB -0.167 29.550 29.700 0.028 0.000 0.742 126 E HN 0.491 nan 8.360 nan 0.000 0.466 127 E N 0.595 120.705 120.200 -0.151 0.000 2.400 127 E HA -0.008 4.341 4.350 -0.001 0.000 0.195 127 E C 0.505 176.919 176.600 -0.310 0.000 1.012 127 E CA -0.057 56.223 56.400 -0.200 0.000 0.875 127 E CB -0.487 29.103 29.700 -0.183 0.000 0.859 127 E HN 0.140 nan 8.360 nan 0.000 0.498 128 N N 0.884 119.306 118.700 -0.463 0.000 2.438 128 N HA 0.075 4.815 4.740 -0.001 0.000 0.267 128 N C 0.845 176.188 175.510 -0.277 0.000 1.222 128 N CA 0.306 53.041 53.050 -0.525 0.000 0.930 128 N CB 0.912 38.939 38.487 -0.768 0.000 1.083 128 N HN -0.028 nan 8.380 nan 0.000 0.476 129 A N 5.751 128.446 122.820 -0.208 0.000 1.873 129 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 129 A C -0.464 177.042 177.584 -0.130 0.000 1.186 129 A CA 1.035 52.989 52.037 -0.139 0.000 0.616 129 A CB -1.192 17.747 19.000 -0.102 0.000 0.823 129 A HN 0.658 nan 8.150 nan 0.000 0.442 130 P HA -0.149 nan 4.420 nan 0.000 0.215 130 P C 1.716 178.847 177.300 -0.282 0.000 1.157 130 P CA 0.923 63.950 63.100 -0.123 0.000 0.868 130 P CB -0.111 31.595 31.700 0.010 0.000 0.788 131 L N -0.249 120.721 121.223 -0.421 0.000 2.013 131 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 131 L C 2.138 178.833 176.870 -0.291 0.000 1.073 131 L CA 2.086 56.595 54.840 -0.552 0.000 0.753 131 L CB -1.430 40.361 42.059 -0.448 0.000 0.890 131 L HN -0.071 nan 8.230 nan 0.000 0.432 132 Q N -0.588 119.093 119.800 -0.197 0.000 2.123 132 Q HA -0.187 4.152 4.340 -0.001 0.000 0.199 132 Q C 2.461 178.398 176.000 -0.105 0.000 0.966 132 Q CA 1.472 57.200 55.803 -0.124 0.000 0.845 132 Q CB -0.383 28.295 28.738 -0.100 0.000 0.907 132 Q HN 0.542 nan 8.270 nan 0.000 0.439 133 R N 1.111 121.543 120.500 -0.114 0.000 2.081 133 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 133 R C 2.297 178.547 176.300 -0.084 0.000 1.131 133 R CA 1.660 57.709 56.100 -0.085 0.000 0.960 133 R CB -0.010 30.243 30.300 -0.077 0.000 0.856 133 R HN 0.134 nan 8.270 nan 0.000 0.436 134 K N -0.083 120.242 120.400 -0.125 0.000 2.009 134 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 134 K C 1.926 178.480 176.600 -0.076 0.000 1.049 134 K CA 1.699 57.917 56.287 -0.115 0.000 0.929 134 K CB -0.264 32.115 32.500 -0.201 0.000 0.714 134 K HN 0.211 nan 8.250 nan 0.000 0.440 135 A N 1.164 123.935 122.820 -0.083 0.000 1.908 135 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 135 A C 2.183 179.753 177.584 -0.023 0.000 1.181 135 A CA 1.917 53.935 52.037 -0.031 0.000 0.627 135 A CB -0.799 18.187 19.000 -0.022 0.000 0.818 135 A HN 0.661 nan 8.150 nan 0.000 0.445 136 Q N -0.406 119.372 119.800 -0.037 0.000 2.050 136 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 136 Q C 1.966 177.936 176.000 -0.050 0.000 0.980 136 Q CA 1.904 57.686 55.803 -0.035 0.000 0.840 136 Q CB -0.275 28.440 28.738 -0.038 0.000 0.898 136 Q HN 0.701 nan 8.270 nan 0.000 0.424 137 I N 0.549 121.092 120.570 -0.044 0.000 2.179 137 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 137 I C 2.149 178.245 176.117 -0.034 0.000 1.088 137 I CA 0.721 62.000 61.300 -0.035 0.000 1.357 137 I CB -0.256 37.760 38.000 0.026 0.000 1.051 137 I HN 0.332 nan 8.210 nan 0.000 0.409 138 I N 0.373 120.912 120.570 -0.052 0.000 2.202 138 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 138 I C 2.580 178.480 176.117 -0.362 0.000 1.091 138 I CA 1.619 62.802 61.300 -0.194 0.000 1.368 138 I CB -1.289 36.610 38.000 -0.169 0.000 1.058 138 I HN 0.430 nan 8.210 nan 0.000 0.410 139 Q N 0.652 120.367 119.800 -0.142 0.000 2.124 139 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 139 Q C 2.251 178.249 176.000 -0.003 0.000 0.977 139 Q CA 1.669 57.475 55.803 0.004 0.000 0.850 139 Q CB 0.014 28.791 28.738 0.067 0.000 0.901 139 Q HN 0.508 nan 8.270 nan 0.000 0.429 140 Q N -0.956 118.792 119.800 -0.087 0.000 2.084 140 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 140 Q C 1.942 177.856 176.000 -0.144 0.000 0.978 140 Q CA 1.417 57.140 55.803 -0.133 0.000 0.844 140 Q CB 0.078 28.681 28.738 -0.224 0.000 0.898 140 Q HN 0.565 nan 8.270 nan 0.000 0.426 141 H N -1.388 117.677 119.070 -0.008 0.000 2.395 141 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 141 H C 1.691 177.087 175.328 0.113 0.000 1.070 141 H CA 1.126 57.191 56.048 0.028 0.000 1.356 141 H CB -0.036 29.741 29.762 0.026 0.000 1.401 141 H HN 0.343 nan 8.280 nan 0.000 0.524 142 Y N 0.973 121.374 120.300 0.168 0.000 2.274 142 Y HA -0.087 4.463 4.550 -0.001 0.000 0.290 142 Y C 2.343 178.288 175.900 0.075 0.000 1.145 142 Y CA 0.686 58.852 58.100 0.111 0.000 1.203 142 Y CB -0.139 38.380 38.460 0.099 0.000 0.984 142 Y HN 0.054 nan 8.280 nan 0.000 0.533 143 R N 0.060 120.686 120.500 0.210 0.000 2.310 143 R HA 0.151 4.491 4.340 -0.001 0.000 0.202 143 R C 1.162 177.512 176.300 0.084 0.000 0.933 143 R CA 0.433 56.606 56.100 0.121 0.000 1.054 143 R CB -0.337 30.013 30.300 0.084 0.000 0.985 143 R HN 0.258 nan 8.270 nan 0.000 0.489 144 G N 1.346 110.204 108.800 0.096 0.000 2.611 144 G HA2 0.012 3.972 3.960 -0.001 0.000 0.273 144 G HA3 0.012 3.972 3.960 -0.001 0.000 0.273 144 G C 0.088 175.025 174.900 0.063 0.000 1.305 144 G CA -0.188 44.954 45.100 0.070 0.000 1.010 144 G HN 0.191 nan 8.290 nan 0.000 0.509 145 D N -2.213 118.211 120.400 0.040 0.000 2.363 145 D HA 0.065 4.705 4.640 -0.001 0.000 0.214 145 D C -0.027 176.283 176.300 0.017 0.000 1.093 145 D CA -0.269 53.747 54.000 0.026 0.000 0.837 145 D CB 0.586 41.394 40.800 0.014 0.000 0.948 145 D HN 0.130 nan 8.370 nan 0.000 0.507 146 D N 1.107 121.518 120.400 0.019 0.000 2.412 146 D HA 0.127 4.766 4.640 -0.001 0.000 0.224 146 D C -1.419 174.893 176.300 0.021 0.000 1.093 146 D CA -2.249 51.747 54.000 -0.006 0.000 0.850 146 D CB 1.981 42.744 40.800 -0.062 0.000 1.046 146 D HN -0.093 nan 8.370 nan 0.000 0.507 147 P HA -0.120 nan 4.420 nan 0.000 0.217 147 P C 1.647 178.983 177.300 0.061 0.000 1.150 147 P CA 0.645 63.768 63.100 0.038 0.000 0.832 147 P CB 0.590 32.298 31.700 0.013 0.000 0.787 148 L N -0.354 120.904 121.223 0.057 0.000 2.156 148 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 148 L C 2.581 179.538 176.870 0.146 0.000 1.095 148 L CA 1.640 56.571 54.840 0.153 0.000 0.770 148 L CB -0.970 41.172 42.059 0.138 0.000 0.914 148 L HN -0.130 nan 8.230 nan 0.000 0.439 149 K N -0.022 120.392 120.400 0.023 0.000 2.155 149 K HA -0.113 4.207 4.320 -0.001 0.000 0.203 149 K C 2.038 178.661 176.600 0.039 0.000 1.052 149 K CA 0.894 57.156 56.287 -0.042 0.000 0.948 149 K CB -0.055 32.278 32.500 -0.278 0.000 0.728 149 K HN 0.273 nan 8.250 nan 0.000 0.448 150 K N 1.206 121.682 120.400 0.126 0.000 2.063 150 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 150 K C 1.979 178.709 176.600 0.216 0.000 1.048 150 K CA 1.408 57.852 56.287 0.262 0.000 0.928 150 K CB -0.046 32.609 32.500 0.258 0.000 0.713 150 K HN 0.090 nan 8.250 nan 0.000 0.442 151 K N 0.755 121.216 120.400 0.100 0.000 2.057 151 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 151 K C 2.175 178.680 176.600 -0.158 0.000 1.050 151 K CA 1.187 57.487 56.287 0.022 0.000 0.935 151 K CB -0.183 32.356 32.500 0.064 0.000 0.715 151 K HN 0.102 nan 8.250 nan 0.000 0.439 152 I N 1.230 121.614 120.570 -0.309 0.000 2.127 152 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 152 I C 2.578 178.376 176.117 -0.533 0.000 1.075 152 I CA 1.300 62.225 61.300 -0.624 0.000 1.334 152 I CB -0.479 37.205 38.000 -0.527 0.000 1.040 152 I HN 0.146 nan 8.210 nan 0.000 0.405 153 A N -0.255 122.448 122.820 -0.195 0.000 1.883 153 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 153 A C 2.500 180.150 177.584 0.110 0.000 1.186 153 A CA 2.469 54.487 52.037 -0.031 0.000 0.624 153 A CB -0.961 17.992 19.000 -0.078 0.000 0.822 153 A HN 0.416 nan 8.150 nan 0.000 0.444 154 S N -0.883 114.952 115.700 0.225 0.000 2.368 154 S HA -0.123 4.346 4.470 -0.001 0.000 0.225 154 S C 1.913 176.641 174.600 0.214 0.000 1.030 154 S CA 1.608 59.999 58.200 0.319 0.000 0.999 154 S CB -0.476 62.898 63.200 0.292 0.000 0.844 154 S HN 0.307 nan 8.310 nan 0.000 0.459 155 V N 1.520 121.490 119.914 0.093 0.000 2.358 155 V HA -0.091 4.029 4.120 -0.001 0.000 0.246 155 V C 2.210 178.487 176.094 0.305 0.000 1.047 155 V CA 1.613 63.986 62.300 0.121 0.000 1.035 155 V CB -0.859 30.939 31.823 -0.040 0.000 0.658 155 V HN 0.457 nan 8.190 nan 0.000 0.452 156 F N -0.500 119.539 119.950 0.148 0.000 2.134 156 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 156 F C 2.136 178.088 175.800 0.253 0.000 1.097 156 F CA 1.055 59.199 58.000 0.239 0.000 1.264 156 F CB -1.198 37.915 39.000 0.188 0.000 1.001 156 F HN 0.129 nan 8.300 nan 0.000 0.479 157 L N 0.361 121.823 121.223 0.398 0.000 1.989 157 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 157 L C 1.927 179.017 176.870 0.368 0.000 1.071 157 L CA 2.077 57.117 54.840 0.334 0.000 0.749 157 L CB -0.686 41.571 42.059 0.330 0.000 0.890 157 L HN 0.148 nan 8.230 nan 0.000 0.431 158 E N -2.077 118.281 120.200 0.263 0.000 2.489 158 E HA 0.106 4.456 4.350 -0.001 0.000 0.204 158 E C 1.522 178.312 176.600 0.317 0.000 1.006 158 E CA 0.432 56.885 56.400 0.088 0.000 0.936 158 E CB 0.431 30.068 29.700 -0.106 0.000 1.002 158 E HN 0.360 nan 8.360 nan 0.000 0.488 159 S N 0.026 115.971 115.700 0.409 0.000 2.540 159 S HA 0.109 4.578 4.470 -0.001 0.000 0.218 159 S C 0.419 175.320 174.600 0.503 0.000 0.977 159 S CA -0.145 58.332 58.200 0.462 0.000 0.918 159 S CB 0.266 63.647 63.200 0.300 0.000 0.806 159 S HN 0.273 nan 8.310 nan 0.000 0.496 160 F N 0.669 120.847 119.950 0.379 0.000 1.832 160 F HA 0.403 4.929 4.527 -0.001 0.000 0.236 160 F C 0.955 176.961 175.800 0.344 0.000 1.180 160 F CA -0.100 58.054 58.000 0.257 0.000 1.297 160 F CB -0.635 38.428 39.000 0.104 0.000 1.748 160 F HN -0.029 nan 8.300 nan 0.000 0.453 161 L N 0.047 121.139 121.223 -0.219 0.000 2.046 161 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 161 L C 2.392 179.221 176.870 -0.069 0.000 1.077 161 L CA 1.778 56.378 54.840 -0.400 0.000 0.747 161 L CB -0.810 41.087 42.059 -0.269 0.000 0.896 161 L HN 0.169 nan 8.230 nan 0.000 0.432 162 F N -1.172 118.677 119.950 -0.168 0.000 2.307 162 F HA -0.262 4.264 4.527 -0.001 0.000 0.301 162 F C 2.008 177.457 175.800 -0.585 0.000 1.076 162 F CA 1.027 58.742 58.000 -0.475 0.000 1.383 162 F CB -0.246 38.329 39.000 -0.709 0.000 1.055 162 F HN 0.034 nan 8.300 nan 0.000 0.526 163 Y N -0.500 119.845 120.300 0.076 0.000 2.571 163 Y HA -0.190 4.360 4.550 -0.001 0.000 0.294 163 Y C 2.587 178.682 175.900 0.325 0.000 1.141 163 Y CA 0.884 59.136 58.100 0.252 0.000 1.308 163 Y CB -0.798 37.717 38.460 0.093 0.000 1.002 163 Y HN 0.061 nan 8.280 nan 0.000 0.551 164 S N -1.280 114.565 115.700 0.241 0.000 2.402 164 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 164 S C 2.295 177.050 174.600 0.258 0.000 1.021 164 S CA 1.024 59.359 58.200 0.225 0.000 0.974 164 S CB -0.879 62.407 63.200 0.142 0.000 0.800 164 S HN 0.421 nan 8.310 nan 0.000 0.484 165 G N 0.564 109.404 108.800 0.066 0.000 2.408 165 G HA2 0.084 4.044 3.960 -0.001 0.000 0.213 165 G HA3 0.084 4.044 3.960 -0.001 0.000 0.213 165 G C 1.021 176.024 174.900 0.172 0.000 1.177 165 G CA 0.298 45.385 45.100 -0.023 0.000 0.802 165 G HN 0.483 nan 8.290 nan 0.000 0.533 166 F N -0.222 119.865 119.950 0.228 0.000 2.333 166 F HA 0.080 4.606 4.527 -0.001 0.000 0.300 166 F C 2.140 178.142 175.800 0.338 0.000 1.083 166 F CA -0.502 57.651 58.000 0.255 0.000 1.395 166 F CB -0.818 38.260 39.000 0.131 0.000 1.056 166 F HN 0.341 nan 8.300 nan 0.000 0.529 167 W N 0.596 122.166 121.300 0.450 0.000 2.321 167 W HA -0.262 4.397 4.660 -0.001 0.000 0.306 167 W C 2.312 178.802 176.519 -0.048 0.000 1.217 167 W CA 1.684 59.114 57.345 0.142 0.000 1.257 167 W CB -0.440 29.083 29.460 0.105 0.000 1.145 167 W HN 0.048 nan 8.180 nan 0.000 0.509 168 L N 2.012 123.372 121.223 0.229 0.000 1.994 168 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 168 L C -0.495 176.113 176.870 -0.437 0.000 1.071 168 L CA 2.348 57.093 54.840 -0.158 0.000 0.745 168 L CB -1.922 40.085 42.059 -0.087 0.000 0.892 168 L HN -0.157 nan 8.230 nan 0.000 0.431 169 P HA -0.164 nan 4.420 nan 0.000 0.220 169 P C 1.791 179.043 177.300 -0.079 0.000 1.148 169 P CA 1.456 64.601 63.100 0.074 0.000 0.803 169 P CB -0.216 31.650 31.700 0.277 0.000 0.782 170 M N -1.558 117.921 119.600 -0.202 0.000 2.132 170 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 170 M C 2.341 178.329 176.300 -0.520 0.000 1.065 170 M CA 1.431 56.537 55.300 -0.324 0.000 1.122 170 M CB -1.878 30.507 32.600 -0.357 0.000 1.365 170 M HN -0.046 nan 8.290 nan 0.000 0.411 171 Y N 0.868 120.582 120.300 -0.978 0.000 2.114 171 Y HA -0.266 4.284 4.550 -0.001 0.000 0.284 171 Y C 2.081 177.650 175.900 -0.553 0.000 1.143 171 Y CA 1.724 59.169 58.100 -1.092 0.000 1.135 171 Y CB -0.537 36.813 38.460 -1.850 0.000 0.980 171 Y HN 0.014 nan 8.280 nan 0.000 0.499 172 F N -0.036 119.653 119.950 -0.434 0.000 2.126 172 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 172 F C 3.065 178.668 175.800 -0.328 0.000 1.096 172 F CA 1.549 59.349 58.000 -0.332 0.000 1.255 172 F CB -1.651 37.298 39.000 -0.084 0.000 0.997 172 F HN 0.188 nan 8.300 nan 0.000 0.479 173 S N -0.101 115.546 115.700 -0.087 0.000 2.374 173 S HA -0.218 4.251 4.470 -0.001 0.000 0.227 173 S C 2.403 176.886 174.600 -0.195 0.000 1.037 173 S CA 1.950 60.076 58.200 -0.123 0.000 1.024 173 S CB -0.688 62.438 63.200 -0.124 0.000 0.861 173 S HN 0.490 nan 8.310 nan 0.000 0.456 174 S N 0.582 116.097 115.700 -0.308 0.000 2.423 174 S HA 0.074 4.543 4.470 -0.001 0.000 0.231 174 S C 1.814 176.230 174.600 -0.306 0.000 1.014 174 S CA 0.419 58.431 58.200 -0.314 0.000 0.965 174 S CB -0.401 62.565 63.200 -0.390 0.000 0.785 174 S HN 0.423 nan 8.310 nan 0.000 0.495 175 R N 0.818 121.093 120.500 -0.374 0.000 2.317 175 R HA 0.233 4.572 4.340 -0.001 0.000 0.208 175 R C 1.437 177.642 176.300 -0.159 0.000 0.914 175 R CA 0.586 56.518 56.100 -0.279 0.000 1.060 175 R CB -0.484 29.604 30.300 -0.354 0.000 1.015 175 R HN 0.663 nan 8.270 nan 0.000 0.498 176 G N 1.919 110.636 108.800 -0.140 0.000 2.176 176 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.252 176 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.252 176 G C -0.199 174.655 174.900 -0.076 0.000 1.024 176 G CA 0.395 45.439 45.100 -0.093 0.000 0.755 176 G HN 0.276 nan 8.290 nan 0.000 0.507 177 K N -0.634 119.720 120.400 -0.077 0.000 2.203 177 K HA 0.700 5.019 4.320 -0.001 0.000 0.251 177 K C 1.138 177.709 176.600 -0.047 0.000 0.944 177 K CA -1.125 55.106 56.287 -0.093 0.000 0.829 177 K CB 1.457 33.847 32.500 -0.184 0.000 1.125 177 K HN 0.250 nan 8.250 nan 0.000 0.430 178 L N 2.102 123.296 121.223 -0.047 0.000 3.854 178 L HA -0.290 4.049 4.340 -0.001 0.000 0.460 178 L C 1.403 178.298 176.870 0.042 0.000 1.228 178 L CA 0.622 55.479 54.840 0.028 0.000 0.760 178 L CB -1.939 40.176 42.059 0.093 0.000 1.597 178 L HN 0.982 nan 8.230 nan 0.000 0.852 179 T N -5.150 109.404 114.554 0.001 0.000 2.915 179 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 179 T C 1.497 176.181 174.700 -0.027 0.000 1.071 179 T CA 1.311 63.400 62.100 -0.019 0.000 1.132 179 T CB -0.009 68.837 68.868 -0.037 0.000 0.878 179 T HN 0.544 nan 8.240 nan 0.000 0.479 180 N N 1.148 119.835 118.700 -0.023 0.000 2.207 180 N HA -0.037 4.702 4.740 -0.001 0.000 0.182 180 N C 2.043 177.522 175.510 -0.051 0.000 1.020 180 N CA 1.644 54.668 53.050 -0.044 0.000 0.858 180 N CB -0.640 37.823 38.487 -0.039 0.000 0.991 180 N HN 0.428 nan 8.380 nan 0.000 0.427 181 T N 1.652 116.200 114.554 -0.010 0.000 2.759 181 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 181 T C 2.045 176.755 174.700 0.016 0.000 1.042 181 T CA 1.364 63.469 62.100 0.008 0.000 1.140 181 T CB -0.260 68.680 68.868 0.119 0.000 0.864 181 T HN 0.326 nan 8.240 nan 0.000 0.455 182 A N 1.909 124.747 122.820 0.030 0.000 1.902 182 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 182 A C 2.138 179.667 177.584 -0.092 0.000 1.181 182 A CA 1.681 53.716 52.037 -0.004 0.000 0.623 182 A CB -0.597 18.398 19.000 -0.008 0.000 0.818 182 A HN 0.344 nan 8.150 nan 0.000 0.443 183 D N -0.171 120.160 120.400 -0.114 0.000 2.117 183 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 183 D C 1.927 178.062 176.300 -0.275 0.000 0.987 183 D CA 0.882 54.779 54.000 -0.173 0.000 0.829 183 D CB -0.374 40.338 40.800 -0.148 0.000 0.961 183 D HN 0.418 nan 8.370 nan 0.000 0.460 184 L N 0.636 121.700 121.223 -0.264 0.000 1.994 184 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 184 L C 2.140 178.740 176.870 -0.449 0.000 1.071 184 L CA 0.982 55.590 54.840 -0.386 0.000 0.745 184 L CB -0.112 41.790 42.059 -0.262 0.000 0.892 184 L HN -0.015 nan 8.230 nan 0.000 0.431 185 I N -0.074 120.339 120.570 -0.261 0.000 2.264 185 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 185 I C 2.674 178.552 176.117 -0.399 0.000 1.111 185 I CA 1.378 62.535 61.300 -0.238 0.000 1.382 185 I CB -1.335 36.659 38.000 -0.010 0.000 1.060 185 I HN 0.335 nan 8.210 nan 0.000 0.418 186 R N 0.297 120.595 120.500 -0.337 0.000 2.120 186 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 186 R C 2.363 178.415 176.300 -0.413 0.000 1.123 186 R CA 1.003 56.910 56.100 -0.321 0.000 0.975 186 R CB -0.268 29.897 30.300 -0.224 0.000 0.866 186 R HN 0.354 nan 8.270 nan 0.000 0.446 187 L N 0.308 121.168 121.223 -0.605 0.000 2.046 187 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 187 L C 2.355 178.818 176.870 -0.679 0.000 1.077 187 L CA 1.288 55.603 54.840 -0.875 0.000 0.747 187 L CB -0.407 40.612 42.059 -1.734 0.000 0.896 187 L HN 0.182 nan 8.230 nan 0.000 0.432 188 I N -0.154 120.030 120.570 -0.644 0.000 2.179 188 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 188 I C 2.451 178.294 176.117 -0.457 0.000 1.088 188 I CA 1.532 62.524 61.300 -0.513 0.000 1.357 188 I CB -0.238 37.465 38.000 -0.495 0.000 1.051 188 I HN 0.181 nan 8.210 nan 0.000 0.409 189 I N 0.376 120.638 120.570 -0.512 0.000 2.286 189 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 189 I C 2.800 178.822 176.117 -0.160 0.000 1.115 189 I CA 1.207 62.276 61.300 -0.385 0.000 1.392 189 I CB -0.383 37.382 38.000 -0.392 0.000 1.065 189 I HN 0.196 nan 8.210 nan 0.000 0.418 190 R N 0.874 121.269 120.500 -0.175 0.000 2.081 190 R HA -0.195 4.145 4.340 -0.001 0.000 0.235 190 R C 1.841 178.104 176.300 -0.062 0.000 1.131 190 R CA 1.882 57.923 56.100 -0.098 0.000 0.960 190 R CB -0.115 30.110 30.300 -0.124 0.000 0.856 190 R HN 0.305 nan 8.270 nan 0.000 0.436 191 D N 0.363 120.720 120.400 -0.072 0.000 2.084 191 D HA -0.149 4.491 4.640 -0.001 0.000 0.194 191 D C 1.835 177.931 176.300 -0.340 0.000 0.990 191 D CA 1.081 55.008 54.000 -0.121 0.000 0.826 191 D CB -0.166 40.668 40.800 0.056 0.000 0.971 191 D HN 0.207 nan 8.370 nan 0.000 0.453 192 E N 0.697 120.758 120.200 -0.232 0.000 2.150 192 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 192 E C 2.036 178.691 176.600 0.092 0.000 0.985 192 E CA 0.616 56.959 56.400 -0.094 0.000 0.814 192 E CB -0.273 29.436 29.700 0.014 0.000 0.752 192 E HN 0.214 nan 8.360 nan 0.000 0.466 193 A N 0.917 123.791 122.820 0.089 0.000 1.902 193 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 193 A C 2.588 180.282 177.584 0.182 0.000 1.181 193 A CA 1.573 53.694 52.037 0.139 0.000 0.623 193 A CB -0.605 18.448 19.000 0.087 0.000 0.818 193 A HN 0.152 nan 8.150 nan 0.000 0.443 194 V N -0.448 119.555 119.914 0.149 0.000 2.379 194 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 194 V C 2.240 178.588 176.094 0.423 0.000 1.044 194 V CA 2.014 64.456 62.300 0.236 0.000 1.036 194 V CB -1.243 30.672 31.823 0.153 0.000 0.664 194 V HN 0.715 nan 8.190 nan 0.000 0.453 195 H N 0.225 119.442 119.070 0.246 0.000 2.319 195 H HA -0.144 4.412 4.556 -0.001 0.000 0.299 195 H C 2.410 177.909 175.328 0.285 0.000 1.092 195 H CA 1.095 57.302 56.048 0.266 0.000 1.302 195 H CB -0.294 29.594 29.762 0.210 0.000 1.373 195 H HN 0.511 nan 8.280 nan 0.000 0.497 196 G N 0.113 109.144 108.800 0.386 0.000 2.418 196 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.217 196 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.217 196 G C 1.547 176.615 174.900 0.280 0.000 1.158 196 G CA 0.896 46.171 45.100 0.290 0.000 0.771 196 G HN 0.462 nan 8.290 nan 0.000 0.545 197 Y N 0.094 120.521 120.300 0.212 0.000 2.097 197 Y HA -0.248 4.302 4.550 -0.001 0.000 0.282 197 Y C 2.496 178.563 175.900 0.278 0.000 1.152 197 Y CA 2.065 60.288 58.100 0.205 0.000 1.136 197 Y CB -0.496 38.069 38.460 0.175 0.000 0.975 197 Y HN 0.226 nan 8.280 nan 0.000 0.498 198 Y N 0.319 120.761 120.300 0.236 0.000 2.163 198 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 198 Y C 2.219 178.207 175.900 0.145 0.000 1.136 198 Y CA 1.867 60.071 58.100 0.174 0.000 1.147 198 Y CB -0.655 37.972 38.460 0.278 0.000 0.987 198 Y HN 0.192 nan 8.280 nan 0.000 0.509 199 I N -0.294 120.356 120.570 0.135 0.000 2.226 199 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 199 I C 2.639 178.748 176.117 -0.013 0.000 1.100 199 I CA 1.508 62.815 61.300 0.012 0.000 1.374 199 I CB -0.969 37.086 38.000 0.092 0.000 1.057 199 I HN 0.346 nan 8.210 nan 0.000 0.413 200 G N -0.095 108.711 108.800 0.010 0.000 2.422 200 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 200 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 200 G C 1.631 176.522 174.900 -0.014 0.000 1.146 200 G CA 0.746 45.843 45.100 -0.005 0.000 0.769 200 G HN 0.398 nan 8.290 nan 0.000 0.547 201 Y N 1.589 121.745 120.300 -0.241 0.000 2.145 201 Y HA -0.074 4.475 4.550 -0.001 0.000 0.286 201 Y C 2.653 178.425 175.900 -0.213 0.000 1.145 201 Y CA 2.019 59.949 58.100 -0.284 0.000 1.148 201 Y CB 0.029 38.230 38.460 -0.431 0.000 0.981 201 Y HN -0.015 nan 8.280 nan 0.000 0.507 202 K N -0.450 119.749 120.400 -0.336 0.000 2.097 202 K HA -0.208 4.112 4.320 -0.001 0.000 0.205 202 K C 1.995 178.445 176.600 -0.251 0.000 1.050 202 K CA 1.482 57.537 56.287 -0.386 0.000 0.938 202 K CB -1.136 31.164 32.500 -0.333 0.000 0.718 202 K HN 0.511 nan 8.250 nan 0.000 0.442 203 Y N 2.671 122.819 120.300 -0.254 0.000 2.081 203 Y HA -0.299 4.250 4.550 -0.001 0.000 0.280 203 Y C 2.179 177.948 175.900 -0.219 0.000 1.163 203 Y CA 1.938 59.921 58.100 -0.195 0.000 1.135 203 Y CB -0.268 38.097 38.460 -0.158 0.000 0.970 203 Y HN 0.154 nan 8.280 nan 0.000 0.498 204 Q N -0.262 119.339 119.800 -0.331 0.000 2.167 204 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 204 Q C 2.155 177.914 176.000 -0.403 0.000 0.970 204 Q CA 1.280 56.837 55.803 -0.409 0.000 0.855 204 Q CB -0.073 28.504 28.738 -0.268 0.000 0.911 204 Q HN 0.344 nan 8.270 nan 0.000 0.438 205 K N 0.799 120.923 120.400 -0.460 0.000 2.025 205 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 205 K C 1.660 178.087 176.600 -0.288 0.000 1.049 205 K CA 0.986 57.035 56.287 -0.397 0.000 0.933 205 K CB -0.327 31.883 32.500 -0.484 0.000 0.714 205 K HN 0.192 nan 8.250 nan 0.000 0.438 206 N N 0.986 119.514 118.700 -0.288 0.000 2.104 206 N HA -0.088 4.652 4.740 -0.001 0.000 0.190 206 N C 1.780 177.143 175.510 -0.244 0.000 1.024 206 N CA 1.102 54.016 53.050 -0.227 0.000 0.853 206 N CB -0.212 38.160 38.487 -0.192 0.000 1.008 206 N HN 0.182 nan 8.380 nan 0.000 0.424 207 M N 0.646 120.036 119.600 -0.351 0.000 2.279 207 M HA -0.091 4.389 4.480 -0.001 0.000 0.264 207 M C 1.460 177.640 176.300 -0.201 0.000 1.062 207 M CA 1.083 56.193 55.300 -0.317 0.000 1.099 207 M CB -0.366 31.964 32.600 -0.451 0.000 1.394 207 M HN 0.219 nan 8.290 nan 0.000 0.426 208 E N 0.710 120.795 120.200 -0.191 0.000 2.209 208 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 208 E C 1.180 177.718 176.600 -0.103 0.000 0.993 208 E CA 0.940 57.260 56.400 -0.133 0.000 0.819 208 E CB -0.013 29.609 29.700 -0.130 0.000 0.745 208 E HN 0.568 nan 8.360 nan 0.000 0.477 209 K N 0.741 121.076 120.400 -0.109 0.000 2.410 209 K HA 0.194 4.513 4.320 -0.001 0.000 0.200 209 K C 0.764 177.320 176.600 -0.072 0.000 1.023 209 K CA 0.057 56.294 56.287 -0.082 0.000 1.149 209 K CB -0.026 32.426 32.500 -0.079 0.000 0.859 209 K HN 0.196 nan 8.250 nan 0.000 0.514 210 I N -1.904 118.619 120.570 -0.079 0.000 2.797 210 I HA 0.354 4.524 4.170 -0.001 0.000 0.307 210 I C 0.169 176.258 176.117 -0.047 0.000 1.033 210 I CA -1.140 60.123 61.300 -0.061 0.000 1.071 210 I CB 1.867 39.827 38.000 -0.066 0.000 1.255 210 I HN -0.071 nan 8.210 nan 0.000 0.445 211 S N 4.473 120.153 115.700 -0.032 0.000 2.576 211 S HA 0.083 4.553 4.470 -0.001 0.000 0.272 211 S C 1.058 175.649 174.600 -0.016 0.000 1.352 211 S CA -0.680 57.507 58.200 -0.022 0.000 1.021 211 S CB 1.140 64.331 63.200 -0.015 0.000 0.887 211 S HN 0.831 nan 8.310 nan 0.000 0.542 212 L N 1.890 123.107 121.223 -0.010 0.000 2.042 212 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 212 L C 2.238 179.113 176.870 0.009 0.000 1.076 212 L CA 2.608 57.447 54.840 -0.001 0.000 0.749 212 L CB -1.994 40.065 42.059 -0.000 0.000 0.893 212 L HN 1.018 nan 8.230 nan 0.000 0.432 213 G N -0.998 107.806 108.800 0.006 0.000 2.418 213 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.217 213 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.217 213 G C 1.464 176.374 174.900 0.017 0.000 1.158 213 G CA 0.678 45.784 45.100 0.011 0.000 0.771 213 G HN 0.519 nan 8.290 nan 0.000 0.545 214 Q N -0.187 119.618 119.800 0.009 0.000 2.167 214 Q HA -0.026 4.314 4.340 -0.001 0.000 0.202 214 Q C 2.743 178.760 176.000 0.028 0.000 0.970 214 Q CA 0.735 56.544 55.803 0.011 0.000 0.855 214 Q CB -0.028 28.705 28.738 -0.008 0.000 0.911 214 Q HN 0.436 nan 8.270 nan 0.000 0.438 215 R N -0.057 120.459 120.500 0.027 0.000 2.075 215 R HA -0.115 4.224 4.340 -0.001 0.000 0.232 215 R C 2.095 178.460 176.300 0.108 0.000 1.126 215 R CA 1.279 57.413 56.100 0.058 0.000 0.963 215 R CB -0.050 30.271 30.300 0.037 0.000 0.858 215 R HN 0.255 nan 8.270 nan 0.000 0.435 216 E N 0.750 120.996 120.200 0.077 0.000 2.077 216 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 216 E C 1.798 178.448 176.600 0.084 0.000 0.989 216 E CA 1.048 57.493 56.400 0.075 0.000 0.800 216 E CB -0.113 29.612 29.700 0.042 0.000 0.746 216 E HN 0.425 nan 8.360 nan 0.000 0.452 217 E N 0.708 120.954 120.200 0.078 0.000 2.058 217 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 217 E C 2.250 178.940 176.600 0.150 0.000 0.997 217 E CA 0.830 57.285 56.400 0.091 0.000 0.801 217 E CB -0.082 29.654 29.700 0.060 0.000 0.746 217 E HN 0.145 nan 8.360 nan 0.000 0.450 218 L N 0.483 121.803 121.223 0.162 0.000 2.093 218 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 218 L C 2.647 179.710 176.870 0.322 0.000 1.085 218 L CA 1.152 56.146 54.840 0.256 0.000 0.755 218 L CB -0.284 41.920 42.059 0.242 0.000 0.904 218 L HN 0.130 nan 8.230 nan 0.000 0.435 219 K N -0.161 120.386 120.400 0.245 0.000 2.032 219 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 219 K C 2.178 178.861 176.600 0.137 0.000 1.048 219 K CA 1.880 58.225 56.287 0.097 0.000 0.927 219 K CB 0.015 32.558 32.500 0.071 0.000 0.712 219 K HN 0.159 nan 8.250 nan 0.000 0.441 220 S N 0.617 116.398 115.700 0.134 0.000 2.370 220 S HA -0.164 4.306 4.470 -0.001 0.000 0.226 220 S C 1.567 176.269 174.600 0.171 0.000 1.033 220 S CA 1.411 59.684 58.200 0.122 0.000 1.011 220 S CB -0.506 62.746 63.200 0.086 0.000 0.852 220 S HN 0.447 nan 8.310 nan 0.000 0.457 221 F N 2.797 122.796 119.950 0.081 0.000 2.126 221 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 221 F C 2.320 178.168 175.800 0.080 0.000 1.096 221 F CA 1.050 59.094 58.000 0.074 0.000 1.255 221 F CB -0.759 38.273 39.000 0.054 0.000 0.997 221 F HN 0.170 nan 8.300 nan 0.000 0.479 222 A N 0.076 122.891 122.820 -0.009 0.000 1.877 222 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 222 A C 2.117 179.615 177.584 -0.143 0.000 1.186 222 A CA 1.835 53.794 52.037 -0.129 0.000 0.620 222 A CB -1.581 17.368 19.000 -0.086 0.000 0.822 222 A HN 0.459 nan 8.150 nan 0.000 0.443 223 F N 0.221 120.086 119.950 -0.141 0.000 2.234 223 F HA -0.114 4.412 4.527 -0.001 0.000 0.299 223 F C 2.126 177.831 175.800 -0.159 0.000 1.087 223 F CA 1.390 59.291 58.000 -0.166 0.000 1.340 223 F CB -0.257 38.620 39.000 -0.204 0.000 1.031 223 F HN 0.177 nan 8.300 nan 0.000 0.500 224 D N 0.182 120.583 120.400 0.001 0.000 2.078 224 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 224 D C 2.257 178.488 176.300 -0.116 0.000 0.990 224 D CA 1.050 55.020 54.000 -0.051 0.000 0.827 224 D CB -0.696 40.076 40.800 -0.048 0.000 0.975 224 D HN 0.099 nan 8.370 nan 0.000 0.451 225 L N 0.583 121.627 121.223 -0.298 0.000 2.013 225 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 225 L C 2.226 179.052 176.870 -0.072 0.000 1.073 225 L CA 1.395 56.100 54.840 -0.225 0.000 0.753 225 L CB -0.879 40.896 42.059 -0.472 0.000 0.890 225 L HN 0.073 nan 8.230 nan 0.000 0.432 226 L N -0.868 120.257 121.223 -0.163 0.000 1.990 226 L HA -0.256 4.084 4.340 -0.001 0.000 0.213 226 L C 2.356 179.177 176.870 -0.082 0.000 1.072 226 L CA 2.090 56.670 54.840 -0.434 0.000 0.755 226 L CB -0.554 41.094 42.059 -0.686 0.000 0.889 226 L HN 0.320 nan 8.230 nan 0.000 0.432 227 L N -0.856 120.359 121.223 -0.013 0.000 2.093 227 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 227 L C 2.567 179.542 176.870 0.175 0.000 1.085 227 L CA 1.447 56.369 54.840 0.138 0.000 0.755 227 L CB -0.613 41.498 42.059 0.086 0.000 0.904 227 L HN 0.454 nan 8.230 nan 0.000 0.435 228 E N 0.774 121.027 120.200 0.089 0.000 2.051 228 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 228 E C 2.312 178.964 176.600 0.087 0.000 0.991 228 E CA 1.249 57.695 56.400 0.076 0.000 0.799 228 E CB -0.017 29.713 29.700 0.051 0.000 0.748 228 E HN 0.458 nan 8.360 nan 0.000 0.449 229 L N -0.035 121.251 121.223 0.105 0.000 2.109 229 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 229 L C 2.572 179.534 176.870 0.154 0.000 1.086 229 L CA 1.095 55.994 54.840 0.098 0.000 0.760 229 L CB -0.598 41.523 42.059 0.103 0.000 0.910 229 L HN 0.270 nan 8.230 nan 0.000 0.437 230 Y N 1.442 121.850 120.300 0.179 0.000 2.097 230 Y HA -0.324 4.226 4.550 -0.001 0.000 0.282 230 Y C 2.263 178.241 175.900 0.129 0.000 1.152 230 Y CA 1.886 60.142 58.100 0.260 0.000 1.136 230 Y CB -0.369 38.269 38.460 0.297 0.000 0.975 230 Y HN 0.200 nan 8.280 nan 0.000 0.498 231 D N -0.055 120.343 120.400 -0.004 0.000 2.123 231 D HA -0.244 4.396 4.640 -0.001 0.000 0.196 231 D C 2.048 178.281 176.300 -0.112 0.000 0.992 231 D CA 1.544 55.471 54.000 -0.122 0.000 0.833 231 D CB -0.715 40.091 40.800 0.009 0.000 0.954 231 D HN 0.543 nan 8.370 nan 0.000 0.455 232 N N 0.456 119.128 118.700 -0.048 0.000 2.120 232 N HA -0.203 4.537 4.740 -0.001 0.000 0.188 232 N C 1.597 177.079 175.510 -0.047 0.000 1.024 232 N CA 0.992 54.014 53.050 -0.047 0.000 0.852 232 N CB 0.127 38.588 38.487 -0.044 0.000 1.003 232 N HN 0.004 nan 8.380 nan 0.000 0.424 233 E N 0.846 121.006 120.200 -0.067 0.000 2.208 233 E HA 0.000 4.350 4.350 -0.001 0.000 0.193 233 E C 2.160 178.736 176.600 -0.040 0.000 0.988 233 E CA 0.446 56.827 56.400 -0.032 0.000 0.828 233 E CB -0.130 29.511 29.700 -0.099 0.000 0.763 233 E HN 0.385 nan 8.360 nan 0.000 0.478 234 L N 0.049 121.167 121.223 -0.175 0.000 2.046 234 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 234 L C 2.574 179.395 176.870 -0.082 0.000 1.077 234 L CA 1.565 56.292 54.840 -0.188 0.000 0.747 234 L CB -0.443 41.424 42.059 -0.319 0.000 0.896 234 L HN 0.237 nan 8.230 nan 0.000 0.432 235 Q N -0.535 119.236 119.800 -0.048 0.000 2.079 235 Q HA -0.257 4.082 4.340 -0.001 0.000 0.200 235 Q C 2.172 178.216 176.000 0.072 0.000 0.974 235 Q CA 1.674 57.477 55.803 0.000 0.000 0.840 235 Q CB -0.419 28.316 28.738 -0.005 0.000 0.898 235 Q HN 0.415 nan 8.270 nan 0.000 0.430 236 Y N 0.687 120.958 120.300 -0.049 0.000 2.128 236 Y HA -0.228 4.322 4.550 -0.001 0.000 0.284 236 Y C 2.140 178.069 175.900 0.049 0.000 1.154 236 Y CA 2.168 60.260 58.100 -0.013 0.000 1.149 236 Y CB -0.715 37.718 38.460 -0.045 0.000 0.976 236 Y HN 0.168 nan 8.280 nan 0.000 0.505 237 T N 0.313 114.868 114.554 0.002 0.000 2.684 237 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 237 T C 1.448 176.162 174.700 0.023 0.000 1.036 237 T CA 1.595 63.690 62.100 -0.009 0.000 1.148 237 T CB -0.400 68.432 68.868 -0.059 0.000 0.863 237 T HN 0.362 nan 8.240 nan 0.000 0.436 238 D N 1.209 121.603 120.400 -0.010 0.000 2.116 238 D HA -0.100 4.540 4.640 -0.001 0.000 0.193 238 D C 2.234 178.541 176.300 0.012 0.000 0.998 238 D CA 1.209 55.203 54.000 -0.009 0.000 0.836 238 D CB -0.252 40.538 40.800 -0.017 0.000 0.951 238 D HN 0.561 nan 8.370 nan 0.000 0.449 239 E N 0.074 120.296 120.200 0.036 0.000 2.107 239 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 239 E C 2.406 179.061 176.600 0.090 0.000 0.982 239 E CA 0.125 56.589 56.400 0.106 0.000 0.809 239 E CB 0.039 29.842 29.700 0.173 0.000 0.756 239 E HN 0.229 nan 8.360 nan 0.000 0.459 240 L N -0.218 120.971 121.223 -0.057 0.000 2.005 240 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 240 L C 1.508 178.133 176.870 -0.410 0.000 1.072 240 L CA 1.233 55.878 54.840 -0.324 0.000 0.744 240 L CB -0.065 41.653 42.059 -0.568 0.000 0.895 240 L HN 0.192 nan 8.230 nan 0.000 0.433 241 Y N -1.063 119.120 120.300 -0.194 0.000 2.532 241 Y HA 0.197 4.746 4.550 -0.001 0.000 0.283 241 Y C 1.974 177.754 175.900 -0.200 0.000 1.181 241 Y CA 0.096 58.085 58.100 -0.184 0.000 1.256 241 Y CB -0.463 37.888 38.460 -0.181 0.000 1.112 241 Y HN 0.110 nan 8.280 nan 0.000 0.521 242 A N 0.699 123.473 122.820 -0.077 0.000 1.940 242 A HA -0.266 4.054 4.320 -0.001 0.000 0.221 242 A C 1.584 179.092 177.584 -0.127 0.000 1.190 242 A CA 2.081 54.067 52.037 -0.084 0.000 0.647 242 A CB -0.394 18.568 19.000 -0.063 0.000 0.821 242 A HN 0.572 nan 8.150 nan 0.000 0.457 243 E N -0.046 120.051 120.200 -0.171 0.000 2.411 243 E HA 0.203 4.553 4.350 -0.001 0.000 0.204 243 E C -0.051 176.370 176.600 -0.297 0.000 1.059 243 E CA 0.337 56.619 56.400 -0.197 0.000 1.112 243 E CB -0.105 29.490 29.700 -0.175 0.000 1.168 243 E HN 0.660 nan 8.360 nan 0.000 0.445 244 T N -2.516 111.822 114.554 -0.360 0.000 2.883 244 T HA 0.384 4.734 4.350 -0.001 0.000 0.296 244 T C -2.507 171.869 174.700 -0.540 0.000 1.117 244 T CA -1.797 59.901 62.100 -0.670 0.000 1.006 244 T CB 2.116 70.393 68.868 -0.984 0.000 1.191 244 T HN -0.239 nan 8.240 nan 0.000 0.508 245 P HA 0.292 nan 4.420 nan 0.000 0.258 245 P C 0.174 177.355 177.300 -0.198 0.000 1.416 245 P CA -0.209 62.683 63.100 -0.345 0.000 0.927 245 P CB -0.055 31.509 31.700 -0.227 0.000 1.444 246 W N 0.083 121.247 121.300 -0.226 0.000 3.077 246 W HA 0.375 5.035 4.660 -0.001 0.000 0.266 246 W C 1.931 178.028 176.519 -0.703 0.000 1.300 246 W CA -0.059 57.008 57.345 -0.463 0.000 1.586 246 W CB -1.426 27.690 29.460 -0.573 0.000 1.103 246 W HN 0.020 nan 8.180 nan 0.000 0.652 247 A N 1.275 123.902 122.820 -0.321 0.000 1.884 247 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 247 A C 1.846 179.214 177.584 -0.360 0.000 1.197 247 A CA 2.482 54.290 52.037 -0.381 0.000 0.637 247 A CB -0.844 18.040 19.000 -0.194 0.000 0.827 247 A HN 0.079 nan 8.150 nan 0.000 0.450 248 D N -0.368 119.896 120.400 -0.228 0.000 2.149 248 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 248 D C 1.613 177.800 176.300 -0.187 0.000 0.990 248 D CA 1.309 55.213 54.000 -0.160 0.000 0.839 248 D CB -0.399 40.349 40.800 -0.086 0.000 0.948 248 D HN 0.490 nan 8.370 nan 0.000 0.460 249 D N 0.080 120.323 120.400 -0.261 0.000 2.117 249 D HA -0.092 4.548 4.640 -0.001 0.000 0.198 249 D C 2.199 178.221 176.300 -0.463 0.000 0.982 249 D CA 0.426 54.280 54.000 -0.243 0.000 0.828 249 D CB 0.381 41.092 40.800 -0.147 0.000 0.967 249 D HN -0.001 nan 8.370 nan 0.000 0.464 250 V N 1.417 120.753 119.914 -0.963 0.000 2.332 250 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 250 V C 2.435 178.356 176.094 -0.289 0.000 1.055 250 V CA 1.618 63.340 62.300 -0.964 0.000 1.038 250 V CB -0.370 30.710 31.823 -1.239 0.000 0.651 250 V HN 0.163 nan 8.190 nan 0.000 0.450 251 K N 0.360 120.615 120.400 -0.241 0.000 2.057 251 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 251 K C 2.344 178.943 176.600 -0.001 0.000 1.049 251 K CA 1.418 57.656 56.287 -0.081 0.000 0.931 251 K CB -0.459 31.985 32.500 -0.093 0.000 0.714 251 K HN 0.468 nan 8.250 nan 0.000 0.440 252 A N 1.130 123.949 122.820 -0.001 0.000 1.908 252 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 252 A C 1.981 179.676 177.584 0.184 0.000 1.181 252 A CA 1.257 53.330 52.037 0.060 0.000 0.627 252 A CB -0.665 18.370 19.000 0.059 0.000 0.818 252 A HN 0.319 nan 8.150 nan 0.000 0.445 253 F N 0.282 120.269 119.950 0.062 0.000 2.234 253 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 253 F C 1.876 177.834 175.800 0.264 0.000 1.087 253 F CA 0.992 59.123 58.000 0.217 0.000 1.340 253 F CB -0.321 38.881 39.000 0.337 0.000 1.031 253 F HN 0.133 nan 8.300 nan 0.000 0.500 254 L N -1.322 120.023 121.223 0.203 0.000 2.056 254 L HA -0.293 4.047 4.340 -0.001 0.000 0.207 254 L C 2.591 179.505 176.870 0.073 0.000 1.078 254 L CA 1.312 56.285 54.840 0.222 0.000 0.749 254 L CB -0.846 41.386 42.059 0.289 0.000 0.901 254 L HN 0.187 nan 8.230 nan 0.000 0.433 255 C N -1.370 117.838 119.300 -0.154 0.000 2.446 255 C HA -0.211 4.249 4.460 -0.001 0.000 0.277 255 C C 2.721 177.588 174.990 -0.205 0.000 1.275 255 C CA 0.448 59.129 59.018 -0.562 0.000 1.727 255 C CB -0.832 26.514 27.740 -0.657 0.000 2.010 255 C HN 0.577 nan 8.230 nan 0.000 0.486 256 Y N 2.697 122.907 120.300 -0.151 0.000 2.181 256 Y HA -0.153 4.396 4.550 -0.001 0.000 0.288 256 Y C 2.292 178.085 175.900 -0.179 0.000 1.146 256 Y CA 1.901 59.941 58.100 -0.099 0.000 1.164 256 Y CB -0.696 37.755 38.460 -0.016 0.000 0.982 256 Y HN 0.328 nan 8.280 nan 0.000 0.515 257 N N 0.490 118.927 118.700 -0.438 0.000 2.216 257 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 257 N C 2.030 177.359 175.510 -0.302 0.000 1.017 257 N CA 1.110 53.830 53.050 -0.550 0.000 0.861 257 N CB -0.440 37.663 38.487 -0.639 0.000 0.986 257 N HN 0.520 nan 8.380 nan 0.000 0.428 258 A N 2.026 124.626 122.820 -0.367 0.000 1.917 258 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 258 A C 2.032 179.407 177.584 -0.347 0.000 1.182 258 A CA 1.473 53.054 52.037 -0.760 0.000 0.633 258 A CB -0.486 17.847 19.000 -1.112 0.000 0.819 258 A HN 0.236 nan 8.150 nan 0.000 0.448 259 N N -0.137 118.442 118.700 -0.202 0.000 2.166 259 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 259 N C 1.613 177.052 175.510 -0.118 0.000 1.019 259 N CA 1.555 54.544 53.050 -0.102 0.000 0.856 259 N CB -0.304 38.158 38.487 -0.042 0.000 0.993 259 N HN 0.605 nan 8.380 nan 0.000 0.426 260 K N 0.545 120.817 120.400 -0.214 0.000 2.103 260 K HA 0.088 4.407 4.320 -0.001 0.000 0.204 260 K C 2.040 178.616 176.600 -0.039 0.000 1.052 260 K CA 0.996 57.188 56.287 -0.158 0.000 0.945 260 K CB -0.052 32.276 32.500 -0.287 0.000 0.722 260 K HN 0.100 nan 8.250 nan 0.000 0.443 261 A N 1.472 124.284 122.820 -0.014 0.000 1.902 261 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 261 A C 2.110 179.779 177.584 0.141 0.000 1.181 261 A CA 1.209 53.323 52.037 0.128 0.000 0.623 261 A CB -0.642 18.517 19.000 0.265 0.000 0.818 261 A HN 0.145 nan 8.150 nan 0.000 0.443 262 L N -1.112 120.163 121.223 0.087 0.000 2.042 262 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 262 L C 2.887 179.822 176.870 0.107 0.000 1.076 262 L CA 1.640 56.548 54.840 0.114 0.000 0.749 262 L CB -0.478 41.592 42.059 0.018 0.000 0.893 262 L HN 0.431 nan 8.230 nan 0.000 0.432 263 M N -0.753 118.886 119.600 0.065 0.000 2.175 263 M HA -0.205 4.275 4.480 -0.001 0.000 0.264 263 M C 1.877 178.206 176.300 0.048 0.000 1.063 263 M CA 1.770 57.104 55.300 0.058 0.000 1.119 263 M CB -0.705 31.923 32.600 0.047 0.000 1.377 263 M HN 0.326 nan 8.290 nan 0.000 0.415 264 N N 0.612 119.348 118.700 0.059 0.000 2.137 264 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 264 N C 1.378 176.886 175.510 -0.004 0.000 1.017 264 N CA 1.030 54.117 53.050 0.061 0.000 0.859 264 N CB -0.164 38.380 38.487 0.094 0.000 1.002 264 N HN 0.314 nan 8.380 nan 0.000 0.428 265 L N -0.733 120.462 121.223 -0.047 0.000 2.591 265 L HA 0.184 4.523 4.340 -0.001 0.000 0.228 265 L C 1.271 177.980 176.870 -0.268 0.000 1.133 265 L CA 0.099 54.858 54.840 -0.136 0.000 0.880 265 L CB 0.037 41.953 42.059 -0.239 0.000 1.033 265 L HN 0.252 nan 8.230 nan 0.000 0.450 266 G N -1.242 107.448 108.800 -0.182 0.000 2.141 266 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.242 266 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.242 266 G C -0.163 174.625 174.900 -0.188 0.000 0.982 266 G CA -0.391 44.595 45.100 -0.189 0.000 0.662 266 G HN 0.212 nan 8.290 nan 0.000 0.527 267 Y N 0.875 121.240 120.300 0.109 0.000 2.387 267 Y HA 0.578 5.128 4.550 -0.001 0.000 0.330 267 Y C 0.944 176.921 175.900 0.127 0.000 1.133 267 Y CA -1.386 56.805 58.100 0.152 0.000 1.152 267 Y CB 0.773 39.350 38.460 0.195 0.000 1.215 267 Y HN 0.219 nan 8.280 nan 0.000 0.466 268 E N 3.634 124.026 120.200 0.319 0.000 2.392 268 E HA 0.136 4.485 4.350 -0.001 0.000 0.264 268 E C -2.332 174.378 176.600 0.182 0.000 1.024 268 E CA -1.766 54.747 56.400 0.189 0.000 0.903 268 E CB 0.079 29.858 29.700 0.131 0.000 0.963 268 E HN 0.313 nan 8.360 nan 0.000 0.432 269 P HA -0.145 nan 4.420 nan 0.000 0.264 269 P C -0.039 177.285 177.300 0.039 0.000 1.179 269 P CA 0.263 63.402 63.100 0.064 0.000 0.763 269 P CB 0.465 32.196 31.700 0.052 0.000 0.806 270 L N 3.758 124.958 121.223 -0.038 0.000 2.221 270 L HA 0.305 4.645 4.340 -0.001 0.000 0.202 270 L C 0.363 177.031 176.870 -0.338 0.000 1.074 270 L CA 1.062 55.773 54.840 -0.215 0.000 0.795 270 L CB -0.411 41.407 42.059 -0.402 0.000 0.960 270 L HN 0.128 nan 8.230 nan 0.000 0.458 271 F N 2.785 122.678 119.950 -0.094 0.000 2.420 271 F HA 0.388 4.915 4.527 -0.001 0.000 0.352 271 F C -1.629 174.149 175.800 -0.037 0.000 1.108 271 F CA -2.276 55.667 58.000 -0.095 0.000 1.162 271 F CB -0.170 38.745 39.000 -0.142 0.000 1.118 271 F HN 0.048 nan 8.300 nan 0.000 0.510 272 P HA 0.039 nan 4.420 nan 0.000 0.271 272 P C 0.258 177.622 177.300 0.107 0.000 1.233 272 P CA -0.083 63.070 63.100 0.089 0.000 0.789 272 P CB 0.848 32.584 31.700 0.061 0.000 0.951 273 A N 1.408 124.278 122.820 0.083 0.000 1.958 273 A HA -0.249 4.070 4.320 -0.001 0.000 0.221 273 A C 2.150 179.780 177.584 0.076 0.000 1.178 273 A CA 1.991 54.077 52.037 0.082 0.000 0.642 273 A CB -1.228 17.810 19.000 0.063 0.000 0.816 273 A HN 0.715 nan 8.150 nan 0.000 0.453 274 E N -0.163 120.078 120.200 0.068 0.000 2.110 274 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 274 E C 1.882 178.522 176.600 0.066 0.000 0.988 274 E CA 1.497 57.932 56.400 0.059 0.000 0.804 274 E CB -0.258 29.472 29.700 0.050 0.000 0.745 274 E HN 0.715 nan 8.360 nan 0.000 0.458 275 M N -0.354 119.299 119.600 0.088 0.000 2.506 275 M HA 0.046 4.525 4.480 -0.001 0.000 0.260 275 M C 1.621 177.949 176.300 0.048 0.000 1.104 275 M CA 0.992 56.340 55.300 0.080 0.000 1.112 275 M CB 0.333 33.017 32.600 0.141 0.000 1.401 275 M HN 0.090 nan 8.290 nan 0.000 0.473 276 A N -0.138 122.731 122.820 0.082 0.000 2.574 276 A HA 0.169 4.489 4.320 -0.001 0.000 0.283 276 A C 0.155 177.805 177.584 0.109 0.000 1.270 276 A CA -0.307 51.794 52.037 0.107 0.000 0.945 276 A CB -0.192 18.902 19.000 0.157 0.000 1.127 276 A HN 0.326 nan 8.150 nan 0.000 0.522 277 E N 1.061 121.304 120.200 0.072 0.000 2.070 277 E HA 0.343 4.693 4.350 -0.001 0.000 0.282 277 E C -1.085 175.539 176.600 0.040 0.000 1.104 277 E CA -0.081 56.348 56.400 0.048 0.000 0.876 277 E CB 0.595 30.319 29.700 0.040 0.000 1.055 277 E HN 0.176 nan 8.360 nan 0.000 0.401 278 V N 5.134 125.053 119.914 0.007 0.000 2.439 278 V HA 0.048 4.167 4.120 -0.001 0.000 0.282 278 V C 0.514 176.600 176.094 -0.015 0.000 1.039 278 V CA -0.693 61.612 62.300 0.008 0.000 0.913 278 V CB 1.206 32.986 31.823 -0.072 0.000 0.983 278 V HN 0.742 nan 8.190 nan 0.000 0.460 279 N N 6.987 125.698 118.700 0.018 0.000 2.142 279 N HA -0.066 4.674 4.740 -0.001 0.000 0.282 279 N C -1.293 174.186 175.510 -0.051 0.000 1.342 279 N CA -0.729 52.323 53.050 0.003 0.000 0.831 279 N CB 0.822 39.335 38.487 0.043 0.000 1.083 279 N HN 0.442 nan 8.380 nan 0.000 0.492 280 P HA -0.218 nan 4.420 nan 0.000 0.218 280 P C 0.591 177.840 177.300 -0.084 0.000 1.146 280 P CA 1.178 64.242 63.100 -0.060 0.000 0.813 280 P CB 0.059 31.736 31.700 -0.038 0.000 0.778 281 A N -0.415 122.348 122.820 -0.095 0.000 2.014 281 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 281 A C 2.182 179.648 177.584 -0.196 0.000 1.163 281 A CA 0.975 52.931 52.037 -0.134 0.000 0.652 281 A CB -1.064 17.852 19.000 -0.139 0.000 0.808 281 A HN 0.036 nan 8.150 nan 0.000 0.449 282 I N -0.022 120.411 120.570 -0.229 0.000 2.233 282 I HA -0.172 3.997 4.170 -0.001 0.000 0.243 282 I C 2.436 178.410 176.117 -0.238 0.000 1.093 282 I CA 1.042 62.131 61.300 -0.352 0.000 1.380 282 I CB -1.370 36.340 38.000 -0.483 0.000 1.067 282 I HN 0.293 nan 8.210 nan 0.000 0.413 283 L N 0.860 121.987 121.223 -0.160 0.000 2.012 283 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 283 L C 2.828 179.663 176.870 -0.060 0.000 1.073 283 L CA 1.544 56.332 54.840 -0.086 0.000 0.748 283 L CB -0.833 41.166 42.059 -0.099 0.000 0.891 283 L HN 0.184 nan 8.230 nan 0.000 0.431 284 A N 0.049 122.820 122.820 -0.082 0.000 1.933 284 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 284 A C 2.541 180.076 177.584 -0.083 0.000 1.175 284 A CA 1.697 53.691 52.037 -0.072 0.000 0.628 284 A CB -0.669 18.285 19.000 -0.077 0.000 0.814 284 A HN 0.420 nan 8.150 nan 0.000 0.444 285 A N -0.740 122.009 122.820 -0.120 0.000 1.933 285 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 285 A C 1.989 179.528 177.584 -0.076 0.000 1.175 285 A CA 1.683 53.644 52.037 -0.127 0.000 0.628 285 A CB -0.448 18.431 19.000 -0.202 0.000 0.814 285 A HN 0.395 nan 8.150 nan 0.000 0.444 286 L N -0.176 121.028 121.223 -0.031 0.000 2.056 286 L HA -0.002 4.338 4.340 -0.001 0.000 0.207 286 L C 1.543 178.419 176.870 0.009 0.000 1.078 286 L CA 1.821 56.682 54.840 0.034 0.000 0.749 286 L CB -0.749 41.391 42.059 0.135 0.000 0.901 286 L HN 0.618 nan 8.230 nan 0.000 0.433 287 S N 0.000 115.698 115.700 -0.003 0.000 2.498 287 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 287 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 287 S CB 0.000 63.206 63.200 0.011 0.000 0.593 287 S HN 0.000 nan 8.310 nan 0.000 0.517