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 3bgv_1_A DATA FIRST_RESID 4 DATA SEQUENCE RIFYLRNFNN WMKSVLIGEF LEKVRQKKXX DITVLDLGCG KGGDLLKWKK DATA SEQUENCE GRINKLVCTD IADVSVKQCQ QRYEDMKNRR DSXYIFSAEF ITADSSKELL DATA SEQUENCE IDKFRDPQMC FDICSCQFVC HYSFESYEQA DMMLRNACER LSPGGYFIGT DATA SEQUENCE TPNSFELIRR LEASETESFG NEIYTVKFQK KGDYPLFGCK YDFNLEXXXD DATA SEQUENCE VPEFLVYFPL LNEMAKKYNM KLVYKKTFLE FYEEKIKNNE NKMLLKRMQX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXLPLGTLS KSEWEATSIY DATA SEQUENCE LVFAFEKQQ 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.310 176.300 0.017 0.000 0.893 4 R CA 0.000 56.135 56.100 0.059 0.000 0.921 4 R CB 0.000 30.430 30.300 0.217 0.000 0.687 5 I N -3.093 117.457 120.570 -0.032 0.000 3.111 5 I HA 0.323 4.494 4.170 0.001 0.000 0.272 5 I C 2.498 178.572 176.117 -0.072 0.000 1.268 5 I CA 1.395 62.685 61.300 -0.017 0.000 1.467 5 I CB -0.781 37.217 38.000 -0.003 0.000 1.087 5 I HN 0.232 nan 8.210 nan 0.000 0.467 6 F N 1.463 121.289 119.950 -0.208 0.000 2.087 6 F HA -0.277 4.251 4.527 0.001 0.000 0.299 6 F C 2.289 177.962 175.800 -0.212 0.000 1.100 6 F CA 2.398 60.228 58.000 -0.283 0.000 1.226 6 F CB -1.994 36.710 39.000 -0.493 0.000 0.983 6 F HN 0.271 nan 8.300 nan 0.000 0.479 7 Y N -0.846 119.451 120.300 -0.006 0.000 2.242 7 Y HA 0.021 4.572 4.550 0.001 0.000 0.291 7 Y C 2.349 178.248 175.900 -0.002 0.000 1.137 7 Y CA 1.394 59.481 58.100 -0.020 0.000 1.181 7 Y CB -0.687 37.731 38.460 -0.070 0.000 0.989 7 Y HN 0.336 nan 8.280 nan 0.000 0.527 8 L N -0.146 121.156 121.223 0.132 0.000 2.072 8 L HA -0.127 4.213 4.340 0.001 0.000 0.205 8 L C 2.620 179.585 176.870 0.158 0.000 1.079 8 L CA 1.462 56.364 54.840 0.103 0.000 0.752 8 L CB -0.752 41.343 42.059 0.061 0.000 0.906 8 L HN -0.088 nan 8.230 nan 0.000 0.436 9 R N -0.095 120.463 120.500 0.096 0.000 2.080 9 R HA -0.172 4.169 4.340 0.001 0.000 0.236 9 R C 2.314 178.677 176.300 0.105 0.000 1.137 9 R CA 1.644 57.788 56.100 0.073 0.000 0.943 9 R CB -1.630 28.688 30.300 0.029 0.000 0.846 9 R HN 0.774 nan 8.270 nan 0.000 0.431 10 N N -0.703 118.058 118.700 0.103 0.000 2.223 10 N HA -0.175 4.565 4.740 0.001 0.000 0.185 10 N C 1.745 177.372 175.510 0.195 0.000 1.016 10 N CA 1.757 54.880 53.050 0.122 0.000 0.863 10 N CB -0.257 38.283 38.487 0.088 0.000 0.983 10 N HN 0.438 nan 8.380 nan 0.000 0.429 11 F N 2.148 122.150 119.950 0.087 0.000 2.113 11 F HA -0.053 4.474 4.527 0.001 0.000 0.297 11 F C 2.090 178.043 175.800 0.255 0.000 1.103 11 F CA 1.238 59.308 58.000 0.117 0.000 1.248 11 F CB -0.427 38.546 39.000 -0.045 0.000 0.999 11 F HN 0.013 nan 8.300 nan 0.000 0.475 12 N N 0.750 119.622 118.700 0.287 0.000 2.120 12 N HA -0.197 4.543 4.740 0.001 0.000 0.188 12 N C 1.565 177.164 175.510 0.147 0.000 1.024 12 N CA 1.299 54.511 53.050 0.269 0.000 0.852 12 N CB -0.867 37.783 38.487 0.272 0.000 1.003 12 N HN 0.291 nan 8.380 nan 0.000 0.424 13 N N 0.176 118.951 118.700 0.126 0.000 2.069 13 N HA -0.170 4.571 4.740 0.001 0.000 0.191 13 N C 1.457 176.996 175.510 0.049 0.000 1.031 13 N CA 0.983 54.083 53.050 0.084 0.000 0.852 13 N CB -0.367 38.173 38.487 0.089 0.000 1.018 13 N HN 0.412 nan 8.380 nan 0.000 0.423 14 W N 0.755 121.978 121.300 -0.129 0.000 2.388 14 W HA -0.084 4.577 4.660 0.001 0.000 0.294 14 W C 1.910 178.302 176.519 -0.212 0.000 1.212 14 W CA 1.125 58.373 57.345 -0.162 0.000 1.271 14 W CB -0.157 29.197 29.460 -0.176 0.000 1.126 14 W HN -0.024 nan 8.180 nan 0.000 0.535 15 M N 1.110 120.569 119.600 -0.234 0.000 2.110 15 M HA -0.280 4.200 4.480 0.001 0.000 0.257 15 M C 1.877 177.933 176.300 -0.406 0.000 1.071 15 M CA 2.109 57.142 55.300 -0.444 0.000 1.096 15 M CB -1.770 30.485 32.600 -0.577 0.000 1.300 15 M HN 0.082 nan 8.290 nan 0.000 0.411 16 K N -0.288 119.948 120.400 -0.273 0.000 2.032 16 K HA -0.097 4.223 4.320 0.001 0.000 0.209 16 K C 2.200 178.622 176.600 -0.296 0.000 1.048 16 K CA 1.719 57.849 56.287 -0.261 0.000 0.927 16 K CB -0.284 32.125 32.500 -0.152 0.000 0.712 16 K HN 0.222 nan 8.250 nan 0.000 0.441 17 S N 0.822 116.346 115.700 -0.294 0.000 2.365 17 S HA -0.142 4.328 4.470 0.001 0.000 0.225 17 S C 2.096 176.498 174.600 -0.331 0.000 1.039 17 S CA 1.388 59.405 58.200 -0.305 0.000 1.033 17 S CB -0.224 62.824 63.200 -0.253 0.000 0.887 17 S HN 0.070 nan 8.310 nan 0.000 0.447 18 V N 1.287 120.933 119.914 -0.446 0.000 2.591 18 V HA -0.035 4.085 4.120 0.001 0.000 0.249 18 V C 2.110 178.122 176.094 -0.138 0.000 1.053 18 V CA 1.117 63.169 62.300 -0.413 0.000 1.068 18 V CB -0.466 30.879 31.823 -0.797 0.000 0.689 18 V HN 0.343 nan 8.190 nan 0.000 0.462 19 L N 0.200 121.402 121.223 -0.035 0.000 2.005 19 L HA -0.106 4.234 4.340 0.001 0.000 0.207 19 L C 2.176 179.089 176.870 0.072 0.000 1.072 19 L CA 1.986 56.886 54.840 0.100 0.000 0.744 19 L CB -0.558 41.408 42.059 -0.155 0.000 0.895 19 L HN 0.201 nan 8.230 nan 0.000 0.433 20 I N -0.341 120.160 120.570 -0.115 0.000 2.208 20 I HA -0.265 3.906 4.170 0.001 0.000 0.245 20 I C 2.455 178.524 176.117 -0.079 0.000 1.097 20 I CA 1.429 62.633 61.300 -0.160 0.000 1.363 20 I CB -1.113 36.583 38.000 -0.508 0.000 1.051 20 I HN 0.468 nan 8.210 nan 0.000 0.413 21 G N 0.108 108.833 108.800 -0.125 0.000 2.421 21 G HA2 -0.302 3.658 3.960 0.001 0.000 0.216 21 G HA3 -0.302 3.658 3.960 0.001 0.000 0.216 21 G C 1.512 176.361 174.900 -0.084 0.000 1.171 21 G CA 0.884 45.927 45.100 -0.095 0.000 0.775 21 G HN 0.463 nan 8.290 nan 0.000 0.543 22 E N -0.428 119.701 120.200 -0.119 0.000 2.097 22 E HA -0.176 4.175 4.350 0.001 0.000 0.196 22 E C 2.052 178.410 176.600 -0.403 0.000 1.000 22 E CA 1.129 57.376 56.400 -0.255 0.000 0.804 22 E CB -0.234 29.287 29.700 -0.298 0.000 0.740 22 E HN 0.508 nan 8.360 nan 0.000 0.454 23 F N 0.043 119.908 119.950 -0.141 0.000 2.416 23 F HA 0.067 4.594 4.527 0.001 0.000 0.296 23 F C 2.057 177.819 175.800 -0.063 0.000 1.099 23 F CA 0.304 58.166 58.000 -0.231 0.000 1.427 23 F CB 0.012 38.825 39.000 -0.312 0.000 1.079 23 F HN 0.014 nan 8.300 nan 0.000 0.536 24 L N 0.310 121.623 121.223 0.150 0.000 2.083 24 L HA -0.187 4.154 4.340 0.001 0.000 0.209 24 L C 2.842 179.767 176.870 0.090 0.000 1.083 24 L CA 1.692 56.632 54.840 0.167 0.000 0.752 24 L CB -0.949 41.219 42.059 0.181 0.000 0.899 24 L HN 0.294 nan 8.230 nan 0.000 0.433 25 E N 0.562 120.767 120.200 0.010 0.000 2.106 25 E HA -0.241 4.109 4.350 0.001 0.000 0.192 25 E C 2.110 178.703 176.600 -0.011 0.000 0.984 25 E CA 1.404 57.795 56.400 -0.015 0.000 0.806 25 E CB -0.414 29.249 29.700 -0.062 0.000 0.750 25 E HN 0.491 nan 8.360 nan 0.000 0.458 26 K N -0.064 120.298 120.400 -0.064 0.000 2.057 26 K HA -0.055 4.265 4.320 0.001 0.000 0.207 26 K C 2.309 179.024 176.600 0.191 0.000 1.049 26 K CA 1.241 57.531 56.287 0.004 0.000 0.931 26 K CB -0.203 32.198 32.500 -0.165 0.000 0.714 26 K HN 0.269 nan 8.250 nan 0.000 0.440 27 V N 1.286 121.357 119.914 0.260 0.000 2.343 27 V HA -0.246 3.874 4.120 0.001 0.000 0.247 27 V C 2.129 178.314 176.094 0.151 0.000 1.051 27 V CA 1.691 64.152 62.300 0.268 0.000 1.036 27 V CB -0.468 31.517 31.823 0.270 0.000 0.654 27 V HN 0.273 nan 8.190 nan 0.000 0.451 28 R N -0.451 120.116 120.500 0.113 0.000 2.148 28 R HA -0.117 4.223 4.340 0.001 0.000 0.223 28 R C 2.446 178.782 176.300 0.061 0.000 1.088 28 R CA 1.079 57.225 56.100 0.077 0.000 0.985 28 R CB -0.306 30.031 30.300 0.062 0.000 0.880 28 R HN 0.492 nan 8.270 nan 0.000 0.451 29 Q N 0.520 120.357 119.800 0.062 0.000 2.291 29 Q HA -0.054 4.286 4.340 0.001 0.000 0.205 29 Q C 1.402 177.435 176.000 0.055 0.000 0.970 29 Q CA 1.164 56.995 55.803 0.048 0.000 0.876 29 Q CB -0.015 28.747 28.738 0.038 0.000 0.935 29 Q HN 0.456 nan 8.270 nan 0.000 0.455 30 K N -0.264 120.180 120.400 0.074 0.000 2.404 30 K HA 0.292 4.613 4.320 0.001 0.000 0.194 30 K C 0.600 177.229 176.600 0.049 0.000 1.023 30 K CA 0.608 56.934 56.287 0.065 0.000 1.094 30 K CB 0.181 32.730 32.500 0.082 0.000 0.841 30 K HN 0.304 nan 8.250 nan 0.000 0.523 35 I N 1.492 122.096 120.570 0.057 0.000 2.342 35 I HA 0.242 4.413 4.170 0.001 0.000 0.291 35 I C 0.518 176.642 176.117 0.011 0.000 1.010 35 I CA 0.172 61.502 61.300 0.050 0.000 1.308 35 I CB 1.747 39.799 38.000 0.086 0.000 1.400 35 I HN 0.005 nan 8.210 nan 0.000 0.488 36 T N 5.859 120.410 114.554 -0.005 0.000 2.823 36 T HA 0.619 4.969 4.350 0.001 0.000 0.279 36 T C -0.455 174.271 174.700 0.043 0.000 0.998 36 T CA -0.505 61.586 62.100 -0.015 0.000 0.994 36 T CB 1.792 70.614 68.868 -0.077 0.000 0.960 36 T HN 0.196 nan 8.240 nan 0.000 0.448 37 V N 3.689 123.554 119.914 -0.082 0.000 2.760 37 V HA 0.510 4.631 4.120 0.001 0.000 0.309 37 V C -1.093 174.632 176.094 -0.615 0.000 1.077 37 V CA -0.930 61.121 62.300 -0.414 0.000 0.910 37 V CB 2.124 33.358 31.823 -0.982 0.000 1.008 37 V HN 0.701 nan 8.190 nan 0.000 0.424 38 L N 3.831 124.511 121.223 -0.905 0.000 2.276 38 L HA 0.617 4.957 4.340 0.001 0.000 0.286 38 L C -0.423 176.134 176.870 -0.521 0.000 1.024 38 L CA 0.262 54.494 54.840 -1.014 0.000 0.826 38 L CB 1.176 42.301 42.059 -1.557 0.000 1.211 38 L HN 0.654 nan 8.230 nan 0.000 0.422 39 D N 5.010 125.175 120.400 -0.392 0.000 2.467 39 D HA 0.184 4.824 4.640 0.001 0.000 0.220 39 D C -1.109 175.139 176.300 -0.086 0.000 1.103 39 D CA -0.321 53.583 54.000 -0.161 0.000 0.886 39 D CB 0.929 41.672 40.800 -0.095 0.000 1.025 39 D HN 0.438 nan 8.370 nan 0.000 0.514 40 L N 3.164 124.364 121.223 -0.040 0.000 2.264 40 L HA 0.484 4.824 4.340 0.001 0.000 0.289 40 L C 0.965 177.868 176.870 0.055 0.000 1.044 40 L CA 0.300 55.135 54.840 -0.009 0.000 0.807 40 L CB 1.123 43.176 42.059 -0.010 0.000 1.192 40 L HN 0.583 nan 8.230 nan 0.000 0.425 41 G N 3.434 112.267 108.800 0.055 0.000 2.289 41 G HA2 -0.306 3.654 3.960 0.001 0.000 0.280 41 G HA3 -0.306 3.654 3.960 0.001 0.000 0.280 41 G C 0.922 175.884 174.900 0.104 0.000 1.089 41 G CA 0.311 45.462 45.100 0.085 0.000 0.939 41 G HN 1.275 nan 8.290 nan 0.000 0.499 42 C N -0.985 118.371 119.300 0.093 0.000 2.422 42 C HA 0.433 4.893 4.460 0.001 0.000 0.286 42 C C 2.752 177.822 174.990 0.134 0.000 1.412 42 C CA 0.538 59.628 59.018 0.119 0.000 1.786 42 C CB -1.378 26.433 27.740 0.118 0.000 1.835 42 C HN 2.451 nan 8.230 nan 0.000 0.533 43 G N 1.761 110.630 108.800 0.114 0.000 2.634 43 G HA2 -0.325 3.636 3.960 0.001 0.000 0.309 43 G HA3 -0.325 3.636 3.960 0.001 0.000 0.309 43 G C 0.751 175.715 174.900 0.105 0.000 1.265 43 G CA 0.907 46.068 45.100 0.102 0.000 0.998 43 G HN 0.467 nan 8.290 nan 0.000 0.551 44 K N 2.133 122.593 120.400 0.099 0.000 2.459 44 K HA 0.288 4.608 4.320 0.001 0.000 0.193 44 K C 1.707 178.378 176.600 0.118 0.000 1.030 44 K CA 1.347 57.688 56.287 0.091 0.000 1.026 44 K CB 0.095 32.639 32.500 0.072 0.000 0.809 44 K HN 2.105 nan 8.250 nan 0.000 0.504 45 G N 0.399 109.289 108.800 0.151 0.000 2.141 45 G HA2 -0.174 3.787 3.960 0.001 0.000 0.164 45 G HA3 -0.174 3.787 3.960 0.001 0.000 0.164 45 G C 0.887 175.889 174.900 0.171 0.000 1.009 45 G CA 0.011 45.227 45.100 0.194 0.000 0.677 45 G HN 0.343 nan 8.290 nan 0.000 0.508 46 G N 0.040 108.923 108.800 0.138 0.000 2.470 46 G HA2 0.035 3.995 3.960 0.001 0.000 0.220 46 G HA3 0.035 3.995 3.960 0.001 0.000 0.220 46 G C 1.010 175.966 174.900 0.093 0.000 1.121 46 G CA 1.631 46.796 45.100 0.108 0.000 0.766 46 G HN 0.450 nan 8.290 nan 0.000 0.553 47 D N -0.344 120.125 120.400 0.115 0.000 2.369 47 D HA 0.153 4.793 4.640 0.001 0.000 0.211 47 D C 2.490 178.869 176.300 0.131 0.000 1.077 47 D CA -0.246 53.774 54.000 0.034 0.000 0.842 47 D CB 0.323 41.130 40.800 0.013 0.000 0.947 47 D HN 0.245 nan 8.370 nan 0.000 0.509 48 L N 0.270 121.661 121.223 0.280 0.000 2.021 48 L HA -0.219 4.121 4.340 0.001 0.000 0.215 48 L C 2.236 179.366 176.870 0.434 0.000 1.074 48 L CA 0.879 55.991 54.840 0.452 0.000 0.760 48 L CB -0.353 41.991 42.059 0.474 0.000 0.889 48 L HN 0.125 nan 8.230 nan 0.000 0.433 49 L N -0.063 121.311 121.223 0.251 0.000 2.127 49 L HA -0.218 4.122 4.340 0.001 0.000 0.211 49 L C 2.438 179.381 176.870 0.122 0.000 1.089 49 L CA 1.789 56.738 54.840 0.182 0.000 0.757 49 L CB -0.554 41.568 42.059 0.105 0.000 0.899 49 L HN 0.153 nan 8.230 nan 0.000 0.434 50 K N -2.008 118.382 120.400 -0.017 0.000 2.155 50 K HA -0.171 4.149 4.320 0.001 0.000 0.203 50 K C 1.960 178.450 176.600 -0.183 0.000 1.052 50 K CA 1.789 57.953 56.287 -0.204 0.000 0.948 50 K CB -0.334 31.891 32.500 -0.459 0.000 0.728 50 K HN 0.396 nan 8.250 nan 0.000 0.448 51 W N 1.634 122.994 121.300 0.100 0.000 2.436 51 W HA -0.012 4.648 4.660 0.001 0.000 0.284 51 W C 2.253 178.946 176.519 0.289 0.000 1.225 51 W CA 0.157 57.542 57.345 0.067 0.000 1.271 51 W CB 0.111 29.430 29.460 -0.236 0.000 1.114 51 W HN 0.004 nan 8.180 nan 0.000 0.559 52 K N 1.282 122.086 120.400 0.672 0.000 2.057 52 K HA -0.181 4.139 4.320 0.001 0.000 0.207 52 K C 1.876 178.657 176.600 0.302 0.000 1.049 52 K CA 1.406 57.993 56.287 0.500 0.000 0.931 52 K CB -0.104 32.586 32.500 0.315 0.000 0.714 52 K HN 0.035 nan 8.250 nan 0.000 0.440 53 K N -0.693 119.831 120.400 0.208 0.000 2.103 53 K HA -0.109 4.211 4.320 0.001 0.000 0.207 53 K C 2.076 178.761 176.600 0.141 0.000 1.048 53 K CA 1.375 57.740 56.287 0.131 0.000 0.930 53 K CB -0.186 32.351 32.500 0.063 0.000 0.716 53 K HN 0.273 nan 8.250 nan 0.000 0.444 54 G N 0.904 109.813 108.800 0.181 0.000 2.534 54 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 54 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 54 G C 0.147 175.187 174.900 0.233 0.000 1.128 54 G CA -0.018 45.198 45.100 0.193 0.000 0.784 54 G HN 0.297 nan 8.290 nan 0.000 0.542 55 R N -0.756 119.917 120.500 0.289 0.000 3.418 55 R HA -0.167 4.173 4.340 0.001 0.000 0.274 55 R C 0.603 177.102 176.300 0.332 0.000 1.108 55 R CA 0.636 56.922 56.100 0.309 0.000 0.741 55 R CB -2.614 27.806 30.300 0.200 0.000 1.223 55 R HN 0.690 nan 8.270 nan 0.000 0.434 56 I N -2.969 117.827 120.570 0.377 0.000 3.079 56 I HA 0.197 4.367 4.170 0.001 0.000 0.295 56 I C 0.902 177.246 176.117 0.379 0.000 1.094 56 I CA -0.227 61.245 61.300 0.286 0.000 1.295 56 I CB 0.862 38.948 38.000 0.144 0.000 1.443 56 I HN -0.005 nan 8.210 nan 0.000 0.607 57 N N 0.705 119.558 118.700 0.255 0.000 2.407 57 N HA 0.192 4.932 4.740 0.001 0.000 0.182 57 N C -0.543 175.101 175.510 0.224 0.000 1.079 57 N CA 0.089 53.328 53.050 0.316 0.000 0.882 57 N CB 0.389 39.010 38.487 0.223 0.000 1.106 57 N HN 0.540 nan 8.380 nan 0.000 0.461 58 K N 0.357 120.803 120.400 0.077 0.000 2.525 58 K HA 0.506 4.826 4.320 0.001 0.000 0.254 58 K C -2.223 174.257 176.600 -0.201 0.000 0.934 58 K CA -0.736 55.538 56.287 -0.022 0.000 0.802 58 K CB 1.518 33.987 32.500 -0.052 0.000 1.295 58 K HN -0.140 nan 8.250 nan 0.000 0.433 59 L N 3.968 125.010 121.223 -0.301 0.000 2.436 59 L HA 0.535 4.876 4.340 0.001 0.000 0.268 59 L C -1.791 174.801 176.870 -0.465 0.000 0.974 59 L CA -0.616 53.902 54.840 -0.537 0.000 0.826 59 L CB 2.214 43.730 42.059 -0.905 0.000 1.291 59 L HN 0.422 nan 8.230 nan 0.000 0.406 60 V N 4.291 123.948 119.914 -0.429 0.000 2.357 60 V HA 0.415 4.535 4.120 0.001 0.000 0.284 60 V C -0.492 175.372 176.094 -0.384 0.000 1.018 60 V CA -0.450 61.613 62.300 -0.395 0.000 0.841 60 V CB 1.322 32.975 31.823 -0.283 0.000 0.991 60 V HN 0.871 nan 8.190 nan 0.000 0.437 61 C N 3.903 122.964 119.300 -0.399 0.000 2.319 61 C HA 0.788 5.248 4.460 0.001 0.000 0.335 61 C C 0.584 175.546 174.990 -0.047 0.000 1.274 61 C CA -0.318 58.583 59.018 -0.195 0.000 1.806 61 C CB 0.921 28.603 27.740 -0.097 0.000 2.329 61 C HN 0.907 nan 8.230 nan 0.000 0.524 62 T N 2.618 117.175 114.554 0.005 0.000 2.933 62 T HA 0.536 4.887 4.350 0.001 0.000 0.305 62 T C -1.912 172.817 174.700 0.048 0.000 1.092 62 T CA -0.240 61.886 62.100 0.043 0.000 1.008 62 T CB 1.323 70.214 68.868 0.039 0.000 1.102 62 T HN 0.850 nan 8.240 nan 0.000 0.469 63 D N 3.166 123.597 120.400 0.051 0.000 2.655 63 D HA 0.262 4.903 4.640 0.001 0.000 0.229 63 D C 0.891 177.199 176.300 0.013 0.000 1.229 63 D CA -0.570 53.451 54.000 0.036 0.000 0.807 63 D CB 2.308 43.139 40.800 0.051 0.000 1.514 63 D HN 0.566 nan 8.370 nan 0.000 0.444 64 I N 1.142 121.705 120.570 -0.011 0.000 2.567 64 I HA -0.095 4.075 4.170 0.001 0.000 0.257 64 I C 0.696 176.801 176.117 -0.021 0.000 1.184 64 I CA 0.921 62.205 61.300 -0.027 0.000 1.451 64 I CB 0.096 38.064 38.000 -0.054 0.000 1.089 64 I HN 0.329 nan 8.210 nan 0.000 0.441 65 A N 0.519 123.331 122.820 -0.014 0.000 2.294 65 A HA 0.119 4.440 4.320 0.001 0.000 0.316 65 A C 0.656 178.245 177.584 0.008 0.000 1.359 65 A CA -0.446 51.585 52.037 -0.010 0.000 0.956 65 A CB 0.596 19.586 19.000 -0.016 0.000 1.155 65 A HN 0.316 nan 8.150 nan 0.000 0.544 66 D N 2.224 122.627 120.400 0.006 0.000 2.116 66 D HA -0.176 4.465 4.640 0.001 0.000 0.193 66 D C 1.728 178.035 176.300 0.012 0.000 0.998 66 D CA 2.149 56.157 54.000 0.013 0.000 0.836 66 D CB 0.154 40.958 40.800 0.008 0.000 0.951 66 D HN 0.278 nan 8.370 nan 0.000 0.449 67 V N 0.050 119.968 119.914 0.007 0.000 2.392 67 V HA -0.241 3.879 4.120 0.001 0.000 0.249 67 V C 2.511 178.611 176.094 0.010 0.000 1.059 67 V CA 1.957 64.260 62.300 0.005 0.000 1.051 67 V CB -0.612 31.214 31.823 0.004 0.000 0.658 67 V HN 0.186 nan 8.190 nan 0.000 0.455 68 S N -0.194 115.517 115.700 0.019 0.000 2.371 68 S HA -0.122 4.349 4.470 0.001 0.000 0.224 68 S C 2.017 176.643 174.600 0.043 0.000 1.029 68 S CA 1.338 59.558 58.200 0.033 0.000 0.978 68 S CB -0.153 63.070 63.200 0.039 0.000 0.833 68 S HN 0.404 nan 8.310 nan 0.000 0.466 69 V N 2.869 122.812 119.914 0.048 0.000 2.261 69 V HA -0.184 3.936 4.120 0.001 0.000 0.246 69 V C 2.448 178.544 176.094 0.004 0.000 1.047 69 V CA 1.471 63.815 62.300 0.074 0.000 1.015 69 V CB -0.603 31.276 31.823 0.092 0.000 0.642 69 V HN 0.388 nan 8.190 nan 0.000 0.446 70 K N 0.028 120.418 120.400 -0.017 0.000 2.044 70 K HA -0.266 4.055 4.320 0.001 0.000 0.210 70 K C 2.178 178.728 176.600 -0.084 0.000 1.049 70 K CA 1.787 58.038 56.287 -0.061 0.000 0.927 70 K CB -0.529 31.952 32.500 -0.031 0.000 0.713 70 K HN 0.532 nan 8.250 nan 0.000 0.443 71 Q N 0.101 119.879 119.800 -0.037 0.000 2.135 71 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 71 Q C 2.418 178.403 176.000 -0.026 0.000 0.981 71 Q CA 1.458 57.247 55.803 -0.023 0.000 0.856 71 Q CB -0.255 28.488 28.738 0.007 0.000 0.902 71 Q HN 0.408 nan 8.270 nan 0.000 0.425 72 C N 0.328 119.620 119.300 -0.015 0.000 2.457 72 C HA -0.110 4.350 4.460 0.001 0.000 0.278 72 C C 2.708 177.617 174.990 -0.135 0.000 1.309 72 C CA 0.924 59.968 59.018 0.044 0.000 1.735 72 C CB -0.681 27.164 27.740 0.174 0.000 1.992 72 C HN 0.547 nan 8.230 nan 0.000 0.493 73 Q N -0.037 119.441 119.800 -0.537 0.000 2.046 73 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 73 Q C 2.550 178.351 176.000 -0.331 0.000 0.975 73 Q CA 2.519 57.705 55.803 -1.028 0.000 0.836 73 Q CB -0.381 27.709 28.738 -1.079 0.000 0.896 73 Q HN 0.820 nan 8.270 nan 0.000 0.428 74 Q N 1.334 121.023 119.800 -0.184 0.000 2.045 74 Q HA -0.264 4.077 4.340 0.001 0.000 0.206 74 Q C 1.903 177.884 176.000 -0.033 0.000 0.991 74 Q CA 2.011 57.764 55.803 -0.082 0.000 0.851 74 Q CB -0.978 27.727 28.738 -0.055 0.000 0.911 74 Q HN 0.503 nan 8.270 nan 0.000 0.418 75 R N -1.496 119.006 120.500 0.004 0.000 2.091 75 R HA -0.165 4.176 4.340 0.001 0.000 0.238 75 R C 2.244 178.601 176.300 0.095 0.000 1.136 75 R CA 1.991 58.122 56.100 0.052 0.000 0.959 75 R CB -0.522 29.832 30.300 0.090 0.000 0.856 75 R HN 0.739 nan 8.270 nan 0.000 0.437 76 Y N 1.647 121.968 120.300 0.035 0.000 2.181 76 Y HA -0.191 4.359 4.550 0.001 0.000 0.288 76 Y C 2.089 178.004 175.900 0.025 0.000 1.146 76 Y CA 1.639 59.806 58.100 0.112 0.000 1.164 76 Y CB -0.112 38.543 38.460 0.324 0.000 0.982 76 Y HN 0.055 nan 8.280 nan 0.000 0.515 77 E N 0.541 120.656 120.200 -0.141 0.000 2.031 77 E HA -0.201 4.149 4.350 0.001 0.000 0.193 77 E C 1.836 178.313 176.600 -0.206 0.000 0.994 77 E CA 1.530 57.796 56.400 -0.223 0.000 0.800 77 E CB -0.512 29.138 29.700 -0.082 0.000 0.752 77 E HN 0.589 nan 8.360 nan 0.000 0.447 78 D N 0.466 120.795 120.400 -0.119 0.000 2.149 78 D HA -0.193 4.448 4.640 0.001 0.000 0.194 78 D C 1.993 178.221 176.300 -0.119 0.000 1.001 78 D CA 1.194 55.138 54.000 -0.093 0.000 0.849 78 D CB -0.370 40.401 40.800 -0.048 0.000 0.939 78 D HN 0.238 nan 8.370 nan 0.000 0.449 79 M N -0.007 119.504 119.600 -0.148 0.000 2.374 79 M HA -0.090 4.390 4.480 0.001 0.000 0.264 79 M C 1.912 178.064 176.300 -0.246 0.000 1.067 79 M CA 0.880 56.083 55.300 -0.161 0.000 1.103 79 M CB 0.086 32.606 32.600 -0.134 0.000 1.402 79 M HN -0.142 nan 8.290 nan 0.000 0.444 80 K N 0.515 120.701 120.400 -0.356 0.000 2.031 80 K HA 0.000 4.321 4.320 0.001 0.000 0.205 80 K C 1.249 177.730 176.600 -0.198 0.000 1.049 80 K CA 1.058 57.136 56.287 -0.348 0.000 0.939 80 K CB -0.490 31.752 32.500 -0.431 0.000 0.717 80 K HN 0.348 nan 8.250 nan 0.000 0.438 81 N N 1.351 119.955 118.700 -0.159 0.000 2.449 81 N HA -0.033 4.707 4.740 0.001 0.000 0.191 81 N C 0.252 175.716 175.510 -0.076 0.000 1.161 81 N CA 0.195 53.184 53.050 -0.101 0.000 0.863 81 N CB 0.056 38.492 38.487 -0.084 0.000 0.980 81 N HN -0.028 nan 8.380 nan 0.000 0.458 82 R N 1.148 121.599 120.500 -0.081 0.000 2.594 82 R HA 0.188 4.529 4.340 0.001 0.000 0.272 82 R C 0.473 176.744 176.300 -0.047 0.000 1.074 82 R CA -0.122 55.944 56.100 -0.056 0.000 1.105 82 R CB 0.646 30.914 30.300 -0.053 0.000 1.008 82 R HN 0.101 nan 8.270 nan 0.000 0.472 83 R N 2.011 122.492 120.500 -0.032 0.000 2.490 83 R HA 0.068 4.409 4.340 0.001 0.000 0.280 83 R C -0.480 175.809 176.300 -0.018 0.000 1.077 83 R CA -0.502 55.583 56.100 -0.024 0.000 1.065 83 R CB 0.402 30.692 30.300 -0.017 0.000 1.003 83 R HN 0.628 nan 8.270 nan 0.000 0.470 84 D N 1.238 121.630 120.400 -0.014 0.000 2.927 84 D HA -0.138 4.502 4.640 0.001 0.000 0.236 84 D C -0.854 175.442 176.300 -0.006 0.000 1.163 84 D CA 1.098 55.094 54.000 -0.006 0.000 0.801 84 D CB -0.460 40.340 40.800 -0.001 0.000 0.975 84 D HN 0.707 nan 8.370 nan 0.000 0.413 88 I N 5.418 125.414 120.570 -0.957 0.000 2.569 88 I HA 0.501 4.671 4.170 0.001 0.000 0.290 88 I C -0.135 175.418 176.117 -0.940 0.000 1.088 88 I CA -1.322 59.487 61.300 -0.818 0.000 1.047 88 I CB 0.922 38.548 38.000 -0.623 0.000 1.237 88 I HN 0.691 nan 8.210 nan 0.000 0.421 89 F N 1.880 121.675 119.950 -0.258 0.000 2.657 89 F HA 0.431 4.958 4.527 0.001 0.000 0.347 89 F C 1.001 176.799 175.800 -0.003 0.000 1.180 89 F CA -0.108 57.840 58.000 -0.087 0.000 1.383 89 F CB -0.209 38.797 39.000 0.009 0.000 1.077 89 F HN 0.681 nan 8.300 nan 0.000 0.622 90 S N 0.906 116.731 115.700 0.208 0.000 2.616 90 S HA 0.859 5.330 4.470 0.001 0.000 0.277 90 S C -0.469 174.157 174.600 0.044 0.000 1.234 90 S CA -0.334 57.956 58.200 0.149 0.000 1.028 90 S CB 1.470 64.721 63.200 0.085 0.000 0.988 90 S HN 1.279 nan 8.310 nan 0.000 0.522 91 A N 0.749 123.455 122.820 -0.191 0.000 2.498 91 A HA 0.792 5.112 4.320 0.001 0.000 0.298 91 A C -0.832 176.428 177.584 -0.541 0.000 1.075 91 A CA -0.733 50.970 52.037 -0.556 0.000 0.714 91 A CB 1.595 19.938 19.000 -1.096 0.000 1.299 91 A HN 0.907 nan 8.150 nan 0.000 0.407 92 E N 0.623 120.399 120.200 -0.707 0.000 2.293 92 E HA 0.676 5.026 4.350 0.001 0.000 0.270 92 E C -2.012 174.174 176.600 -0.689 0.000 0.879 92 E CA -0.445 55.698 56.400 -0.429 0.000 0.756 92 E CB 1.399 30.961 29.700 -0.230 0.000 1.208 92 E HN 0.465 nan 8.360 nan 0.000 0.428 93 F N 3.935 123.873 119.950 -0.020 0.000 2.507 93 F HA 0.514 5.042 4.527 0.001 0.000 0.328 93 F C -0.275 175.541 175.800 0.026 0.000 1.136 93 F CA -0.611 57.387 58.000 -0.002 0.000 0.930 93 F CB 1.301 40.304 39.000 0.004 0.000 1.166 93 F HN 0.255 nan 8.300 nan 0.000 0.436 94 I N 2.589 123.255 120.570 0.160 0.000 2.478 94 I HA 0.323 4.494 4.170 0.001 0.000 0.287 94 I C -0.672 175.497 176.117 0.087 0.000 1.042 94 I CA -0.605 60.764 61.300 0.116 0.000 1.067 94 I CB 2.266 40.335 38.000 0.115 0.000 1.233 94 I HN 0.467 nan 8.210 nan 0.000 0.431 95 T N 5.198 119.792 114.554 0.066 0.000 2.771 95 T HA 0.748 5.099 4.350 0.001 0.000 0.291 95 T C -0.115 174.593 174.700 0.013 0.000 0.954 95 T CA -0.483 61.641 62.100 0.039 0.000 1.045 95 T CB 1.222 70.108 68.868 0.031 0.000 0.917 95 T HN 0.776 nan 8.240 nan 0.000 0.484 96 A N 2.633 125.452 122.820 -0.002 0.000 2.583 96 A HA 0.479 4.799 4.320 0.001 0.000 0.298 96 A C -1.376 176.188 177.584 -0.033 0.000 1.055 96 A CA -0.918 51.104 52.037 -0.026 0.000 0.714 96 A CB 1.067 20.042 19.000 -0.042 0.000 1.277 96 A HN 0.629 nan 8.150 nan 0.000 0.406 97 D N 1.697 122.071 120.400 -0.044 0.000 2.352 97 D HA 0.369 5.009 4.640 0.001 0.000 0.245 97 D C 0.774 177.035 176.300 -0.065 0.000 1.224 97 D CA 0.473 54.444 54.000 -0.048 0.000 0.879 97 D CB 0.822 41.593 40.800 -0.049 0.000 1.057 97 D HN 0.273 nan 8.370 nan 0.000 0.491 98 S N 1.433 117.098 115.700 -0.059 0.000 2.603 98 S HA -0.077 4.393 4.470 0.001 0.000 0.220 98 S C 1.632 176.174 174.600 -0.097 0.000 0.967 98 S CA 0.372 58.522 58.200 -0.083 0.000 0.920 98 S CB 0.078 63.241 63.200 -0.063 0.000 0.773 98 S HN 0.580 nan 8.310 nan 0.000 0.529 99 S N 0.249 115.898 115.700 -0.084 0.000 2.540 99 S HA 0.310 4.780 4.470 0.001 0.000 0.218 99 S C 1.087 175.611 174.600 -0.127 0.000 0.977 99 S CA -0.247 57.886 58.200 -0.111 0.000 0.918 99 S CB 0.164 63.313 63.200 -0.085 0.000 0.806 99 S HN 0.277 nan 8.310 nan 0.000 0.496 100 K N 0.013 120.348 120.400 -0.108 0.000 2.538 100 K HA 0.297 4.617 4.320 0.001 0.000 0.215 100 K C -0.535 176.005 176.600 -0.100 0.000 1.345 100 K CA 0.195 56.421 56.287 -0.102 0.000 0.985 100 K CB 1.067 33.519 32.500 -0.080 0.000 1.116 100 K HN 0.425 nan 8.250 nan 0.000 0.582 101 E N 1.132 121.269 120.200 -0.106 0.000 2.288 101 E HA 0.359 4.709 4.350 0.001 0.000 0.268 101 E C -1.061 175.454 176.600 -0.143 0.000 0.885 101 E CA -0.658 55.676 56.400 -0.111 0.000 0.767 101 E CB 2.592 32.233 29.700 -0.097 0.000 1.220 101 E HN -0.056 nan 8.360 nan 0.000 0.427 102 L N 2.988 124.119 121.223 -0.154 0.000 2.331 102 L HA 0.177 4.517 4.340 0.001 0.000 0.278 102 L C 1.023 177.730 176.870 -0.273 0.000 1.106 102 L CA -0.080 54.642 54.840 -0.198 0.000 0.824 102 L CB 0.551 42.508 42.059 -0.170 0.000 1.142 102 L HN 0.552 nan 8.230 nan 0.000 0.443 103 L N 3.047 124.037 121.223 -0.388 0.000 2.270 103 L HA -0.080 4.261 4.340 0.001 0.000 0.210 103 L C 2.043 178.222 176.870 -1.152 0.000 1.104 103 L CA 0.316 54.757 54.840 -0.664 0.000 0.804 103 L CB -0.029 41.637 42.059 -0.655 0.000 0.937 103 L HN 0.643 nan 8.230 nan 0.000 0.450 104 I N 0.613 120.709 120.570 -0.791 0.000 2.454 104 I HA -0.284 3.886 4.170 0.001 0.000 0.254 104 I C 1.665 177.599 176.117 -0.306 0.000 1.156 104 I CA 1.621 62.598 61.300 -0.537 0.000 1.433 104 I CB -0.279 37.606 38.000 -0.192 0.000 1.082 104 I HN 0.194 nan 8.210 nan 0.000 0.432 105 D N -0.197 120.039 120.400 -0.273 0.000 2.347 105 D HA -0.043 4.598 4.640 0.001 0.000 0.213 105 D C 1.931 178.153 176.300 -0.131 0.000 0.985 105 D CA 0.468 54.377 54.000 -0.152 0.000 0.879 105 D CB 0.063 40.788 40.800 -0.126 0.000 0.919 105 D HN 0.239 nan 8.370 nan 0.000 0.526 106 K N -0.139 120.133 120.400 -0.212 0.000 2.284 106 K HA 0.116 4.436 4.320 0.001 0.000 0.198 106 K C 0.746 177.373 176.600 0.046 0.000 1.048 106 K CA -0.146 56.081 56.287 -0.101 0.000 0.987 106 K CB -0.011 32.415 32.500 -0.124 0.000 0.800 106 K HN 0.204 nan 8.250 nan 0.000 0.486 107 F N 1.470 121.412 119.950 -0.012 0.000 2.553 107 F HA -0.007 4.520 4.527 0.001 0.000 0.356 107 F C 2.193 177.980 175.800 -0.020 0.000 1.142 107 F CA -0.406 57.586 58.000 -0.013 0.000 1.322 107 F CB 0.685 39.676 39.000 -0.014 0.000 1.126 107 F HN -0.045 nan 8.300 nan 0.000 0.599 108 R N 0.832 121.440 120.500 0.180 0.000 2.064 108 R HA -0.153 4.187 4.340 0.001 0.000 0.228 108 R C 0.356 176.691 176.300 0.058 0.000 1.144 108 R CA 1.286 57.434 56.100 0.080 0.000 0.932 108 R CB -0.217 30.104 30.300 0.036 0.000 0.833 108 R HN 0.573 nan 8.270 nan 0.000 0.429 109 D N 1.067 121.479 120.400 0.020 0.000 2.383 109 D HA 0.031 4.672 4.640 0.001 0.000 0.245 109 D C -1.799 174.528 176.300 0.044 0.000 1.263 109 D CA -2.061 51.934 54.000 -0.009 0.000 0.936 109 D CB 1.405 42.156 40.800 -0.082 0.000 1.053 109 D HN 0.137 nan 8.370 nan 0.000 0.507 110 P HA -0.074 nan 4.420 nan 0.000 0.242 110 P C 0.597 177.929 177.300 0.054 0.000 1.197 110 P CA 0.451 63.608 63.100 0.093 0.000 0.765 110 P CB 0.335 32.060 31.700 0.043 0.000 0.936 111 Q N 0.746 120.545 119.800 -0.000 0.000 2.155 111 Q HA 0.144 4.484 4.340 0.001 0.000 0.220 111 Q C 0.523 176.461 176.000 -0.104 0.000 0.819 111 Q CA -0.306 55.475 55.803 -0.036 0.000 1.032 111 Q CB -0.243 28.473 28.738 -0.037 0.000 1.151 111 Q HN 0.295 nan 8.270 nan 0.000 0.487 112 M N -0.617 118.884 119.600 -0.165 0.000 2.245 112 M HA 0.359 4.839 4.480 0.001 0.000 0.330 112 M C -0.748 175.259 176.300 -0.489 0.000 1.098 112 M CA 0.026 55.111 55.300 -0.359 0.000 1.172 112 M CB 0.950 33.237 32.600 -0.523 0.000 1.467 112 M HN -0.017 nan 8.290 nan 0.000 0.454 113 C N 2.191 121.161 119.300 -0.549 0.000 2.562 113 C HA 0.799 5.260 4.460 0.001 0.000 0.332 113 C C -0.776 173.799 174.990 -0.692 0.000 1.201 113 C CA -0.555 58.172 59.018 -0.485 0.000 1.803 113 C CB 1.356 28.963 27.740 -0.221 0.000 2.328 113 C HN 0.878 nan 8.230 nan 0.000 0.500 114 F N 0.712 120.609 119.950 -0.088 0.000 2.551 114 F HA 0.329 4.857 4.527 0.001 0.000 0.316 114 F C 1.026 176.792 175.800 -0.057 0.000 1.089 114 F CA -0.426 57.514 58.000 -0.101 0.000 0.915 114 F CB 1.368 40.301 39.000 -0.112 0.000 1.186 114 F HN 0.582 nan 8.300 nan 0.000 0.456 115 D N 2.021 122.516 120.400 0.159 0.000 2.327 115 D HA 0.214 4.855 4.640 0.001 0.000 0.205 115 D C 0.191 176.599 176.300 0.180 0.000 0.989 115 D CA 1.199 55.274 54.000 0.126 0.000 0.873 115 D CB 1.130 41.997 40.800 0.112 0.000 0.955 115 D HN 0.240 nan 8.370 nan 0.000 0.515 116 I N 0.416 121.074 120.570 0.147 0.000 2.644 116 I HA 0.132 4.302 4.170 0.001 0.000 0.291 116 I C -0.991 175.124 176.117 -0.003 0.000 1.180 116 I CA -0.754 60.634 61.300 0.146 0.000 1.040 116 I CB 3.079 41.191 38.000 0.188 0.000 1.255 116 I HN -0.127 nan 8.210 nan 0.000 0.422 117 C N 4.718 124.047 119.300 0.048 0.000 2.295 117 C HA 0.667 5.128 4.460 0.001 0.000 0.331 117 C C 0.402 175.462 174.990 0.115 0.000 1.280 117 C CA -0.112 58.887 59.018 -0.031 0.000 1.746 117 C CB 0.556 28.277 27.740 -0.031 0.000 2.328 117 C HN 0.799 nan 8.230 nan 0.000 0.521 118 S N 4.565 120.294 115.700 0.048 0.000 2.433 118 S HA 0.493 4.964 4.470 0.001 0.000 0.310 118 S C -0.481 174.168 174.600 0.081 0.000 1.097 118 S CA -0.401 57.859 58.200 0.099 0.000 1.103 118 S CB 0.522 63.908 63.200 0.310 0.000 0.992 118 S HN 0.949 nan 8.310 nan 0.000 0.469 119 C N 7.531 126.857 119.300 0.043 0.000 2.787 119 C HA 0.468 4.928 4.460 0.001 0.000 0.265 119 C C -0.599 174.364 174.990 -0.046 0.000 1.190 119 C CA -0.654 58.424 59.018 0.101 0.000 1.616 119 C CB -0.768 27.194 27.740 0.370 0.000 1.732 119 C HN 0.816 nan 8.230 nan 0.000 0.433 120 Q N 3.333 123.097 119.800 -0.059 0.000 2.349 120 Q HA 0.332 4.673 4.340 0.001 0.000 0.254 120 Q C 0.176 176.151 176.000 -0.042 0.000 0.980 120 Q CA -0.398 55.270 55.803 -0.225 0.000 0.924 120 Q CB 0.312 28.979 28.738 -0.119 0.000 1.209 120 Q HN 0.752 nan 8.270 nan 0.000 0.445 121 F N 1.141 121.143 119.950 0.086 0.000 3.074 121 F HA -0.263 4.264 4.527 0.001 0.000 0.287 121 F C 0.463 176.434 175.800 0.285 0.000 0.932 121 F CA 0.302 58.421 58.000 0.199 0.000 0.995 121 F CB -2.121 36.920 39.000 0.068 0.000 0.966 121 F HN 0.379 nan 8.300 nan 0.000 0.721 122 V N -3.353 116.720 119.914 0.266 0.000 3.305 122 V HA -0.068 4.052 4.120 0.001 0.000 0.247 122 V C 1.849 177.960 176.094 0.028 0.000 1.426 122 V CA 0.953 63.358 62.300 0.176 0.000 1.162 122 V CB 0.538 32.498 31.823 0.227 0.000 0.961 122 V HN 0.539 nan 8.190 nan 0.000 0.449 123 C N 1.798 121.213 119.300 0.192 0.000 2.413 123 C HA -0.172 4.288 4.460 0.001 0.000 0.276 123 C C 2.765 177.919 174.990 0.274 0.000 1.248 123 C CA 1.718 60.919 59.018 0.306 0.000 1.742 123 C CB -1.191 26.815 27.740 0.443 0.000 2.017 123 C HN 0.804 nan 8.230 nan 0.000 0.481 124 H N -1.210 117.938 119.070 0.131 0.000 2.518 124 H HA -0.141 4.415 4.556 0.001 0.000 0.292 124 H C 1.631 177.044 175.328 0.142 0.000 1.068 124 H CA 1.538 57.632 56.048 0.077 0.000 1.275 124 H CB -1.217 28.507 29.762 -0.064 0.000 1.375 124 H HN 0.622 nan 8.280 nan 0.000 0.563 125 Y N 2.188 122.493 120.300 0.008 0.000 2.373 125 Y HA -0.150 4.401 4.550 0.001 0.000 0.293 125 Y C 2.916 178.936 175.900 0.200 0.000 1.129 125 Y CA 1.017 59.223 58.100 0.177 0.000 1.226 125 Y CB 0.166 38.642 38.460 0.027 0.000 1.000 125 Y HN 0.358 nan 8.280 nan 0.000 0.549 126 S N -0.988 114.891 115.700 0.299 0.000 2.522 126 S HA -0.087 4.384 4.470 0.001 0.000 0.227 126 S C 1.085 175.685 174.600 -0.001 0.000 0.986 126 S CA 0.313 58.580 58.200 0.111 0.000 0.929 126 S CB -0.773 62.460 63.200 0.055 0.000 0.769 126 S HN 0.319 nan 8.310 nan 0.000 0.529 127 F N 2.246 122.242 119.950 0.077 0.000 2.731 127 F HA 0.362 4.889 4.527 0.001 0.000 0.304 127 F C 1.977 177.706 175.800 -0.118 0.000 1.133 127 F CA -0.532 57.550 58.000 0.137 0.000 1.380 127 F CB -0.325 38.834 39.000 0.265 0.000 1.079 127 F HN 0.315 nan 8.300 nan 0.000 0.550 128 E N 0.649 120.495 120.200 -0.590 0.000 2.097 128 E HA -0.170 4.180 4.350 0.001 0.000 0.196 128 E C 0.511 176.920 176.600 -0.319 0.000 1.000 128 E CA 1.342 57.146 56.400 -0.992 0.000 0.804 128 E CB 0.218 29.369 29.700 -0.915 0.000 0.740 128 E HN 0.349 nan 8.360 nan 0.000 0.454 129 S N -2.761 112.791 115.700 -0.248 0.000 2.638 129 S HA 0.129 4.599 4.470 0.001 0.000 0.274 129 S C 0.223 174.419 174.600 -0.673 0.000 1.157 129 S CA -0.504 57.535 58.200 -0.268 0.000 0.826 129 S CB 0.424 63.489 63.200 -0.225 0.000 1.139 129 S HN 0.272 nan 8.310 nan 0.000 0.474 130 Y N 1.939 121.496 120.300 -1.239 0.000 2.081 130 Y HA -0.230 4.320 4.550 0.001 0.000 0.280 130 Y C 2.425 177.899 175.900 -0.710 0.000 1.163 130 Y CA 2.581 59.795 58.100 -1.477 0.000 1.135 130 Y CB -0.162 37.684 38.460 -1.023 0.000 0.970 130 Y HN 0.819 nan 8.280 nan 0.000 0.498 131 E N 0.584 120.453 120.200 -0.550 0.000 2.208 131 E HA -0.224 4.126 4.350 0.001 0.000 0.193 131 E C 1.879 178.219 176.600 -0.433 0.000 0.988 131 E CA 1.363 57.480 56.400 -0.471 0.000 0.828 131 E CB -0.752 28.826 29.700 -0.203 0.000 0.763 131 E HN 0.830 nan 8.360 nan 0.000 0.478 132 Q N 0.908 120.471 119.800 -0.394 0.000 2.187 132 Q HA 0.143 4.483 4.340 0.001 0.000 0.199 132 Q C 2.132 177.907 176.000 -0.376 0.000 0.957 132 Q CA 1.117 56.730 55.803 -0.317 0.000 0.857 132 Q CB -0.252 28.350 28.738 -0.226 0.000 0.929 132 Q HN 0.200 nan 8.270 nan 0.000 0.453 133 A N 1.942 124.428 122.820 -0.557 0.000 1.898 133 A HA -0.222 4.098 4.320 0.001 0.000 0.216 133 A C 1.789 179.058 177.584 -0.524 0.000 1.181 133 A CA 1.753 53.382 52.037 -0.680 0.000 0.620 133 A CB -0.702 17.574 19.000 -1.206 0.000 0.819 133 A HN 0.470 nan 8.150 nan 0.000 0.442 134 D N -1.067 118.945 120.400 -0.647 0.000 2.144 134 D HA -0.165 4.475 4.640 0.001 0.000 0.200 134 D C 1.855 177.971 176.300 -0.307 0.000 0.978 134 D CA 1.692 55.401 54.000 -0.484 0.000 0.833 134 D CB -0.179 40.166 40.800 -0.758 0.000 0.961 134 D HN 0.329 nan 8.370 nan 0.000 0.470 135 M N -0.429 118.974 119.600 -0.329 0.000 2.132 135 M HA -0.015 4.466 4.480 0.001 0.000 0.263 135 M C 2.052 178.193 176.300 -0.265 0.000 1.065 135 M CA 1.380 56.523 55.300 -0.262 0.000 1.122 135 M CB -0.373 32.090 32.600 -0.227 0.000 1.365 135 M HN 0.127 nan 8.290 nan 0.000 0.411 136 M N -0.761 118.698 119.600 -0.235 0.000 2.159 136 M HA -0.154 4.326 4.480 0.001 0.000 0.263 136 M C 1.714 177.852 176.300 -0.270 0.000 1.063 136 M CA 1.421 56.609 55.300 -0.187 0.000 1.110 136 M CB -0.177 32.376 32.600 -0.079 0.000 1.374 136 M HN 0.432 nan 8.290 nan 0.000 0.411 137 L N 0.281 121.314 121.223 -0.317 0.000 2.093 137 L HA -0.145 4.196 4.340 0.001 0.000 0.208 137 L C 2.462 178.881 176.870 -0.752 0.000 1.085 137 L CA 1.723 56.287 54.840 -0.461 0.000 0.755 137 L CB -0.764 41.136 42.059 -0.266 0.000 0.904 137 L HN 0.293 nan 8.230 nan 0.000 0.435 138 R N -0.643 119.390 120.500 -0.778 0.000 2.070 138 R HA -0.178 4.162 4.340 0.001 0.000 0.232 138 R C 2.068 178.004 176.300 -0.608 0.000 1.138 138 R CA 1.828 57.331 56.100 -0.994 0.000 0.936 138 R CB -0.263 29.731 30.300 -0.510 0.000 0.839 138 R HN 0.382 nan 8.270 nan 0.000 0.429 139 N N 0.389 118.845 118.700 -0.407 0.000 2.205 139 N HA -0.155 4.585 4.740 0.001 0.000 0.186 139 N C 1.533 176.878 175.510 -0.275 0.000 1.015 139 N CA 1.479 54.361 53.050 -0.280 0.000 0.862 139 N CB -0.265 38.087 38.487 -0.224 0.000 0.986 139 N HN 0.389 nan 8.380 nan 0.000 0.429 140 A N -0.151 122.426 122.820 -0.405 0.000 1.929 140 A HA -0.072 4.248 4.320 0.001 0.000 0.216 140 A C 2.359 179.674 177.584 -0.448 0.000 1.176 140 A CA 1.135 52.880 52.037 -0.486 0.000 0.628 140 A CB -0.387 18.078 19.000 -0.891 0.000 0.816 140 A HN 0.442 nan 8.150 nan 0.000 0.444 141 C N -1.016 117.983 119.300 -0.502 0.000 2.935 141 C HA 0.159 4.619 4.460 0.001 0.000 0.308 141 C C 2.285 177.171 174.990 -0.173 0.000 1.263 141 C CA 0.436 59.253 59.018 -0.335 0.000 1.738 141 C CB -0.530 26.994 27.740 -0.359 0.000 2.237 141 C HN 0.863 nan 8.230 nan 0.000 0.600 142 E N 0.948 121.015 120.200 -0.220 0.000 2.427 142 E HA -0.058 4.293 4.350 0.001 0.000 0.196 142 E C 1.509 178.109 176.600 0.000 0.000 1.028 142 E CA 0.771 57.116 56.400 -0.091 0.000 0.864 142 E CB -0.008 29.613 29.700 -0.132 0.000 0.813 142 E HN 0.407 nan 8.360 nan 0.000 0.514 143 R N 0.691 121.225 120.500 0.057 0.000 2.509 143 R HA 0.327 4.667 4.340 0.001 0.000 0.300 143 R C -0.097 176.277 176.300 0.125 0.000 0.985 143 R CA -0.189 55.977 56.100 0.111 0.000 1.092 143 R CB 0.213 30.649 30.300 0.227 0.000 1.237 143 R HN 0.211 nan 8.270 nan 0.000 0.546 144 L N 1.691 122.975 121.223 0.101 0.000 2.367 144 L HA 0.146 4.486 4.340 0.001 0.000 0.275 144 L C 0.557 177.445 176.870 0.031 0.000 1.129 144 L CA 0.020 54.912 54.840 0.088 0.000 0.839 144 L CB 0.922 43.021 42.059 0.067 0.000 1.133 144 L HN -0.051 nan 8.230 nan 0.000 0.453 145 S N 3.957 119.664 115.700 0.013 0.000 2.563 145 S HA 0.099 4.569 4.470 0.001 0.000 0.284 145 S C -2.154 172.433 174.600 -0.021 0.000 1.331 145 S CA -0.815 57.378 58.200 -0.012 0.000 1.047 145 S CB 0.295 63.484 63.200 -0.019 0.000 0.859 145 S HN 0.402 nan 8.310 nan 0.000 0.514 146 P HA 0.148 nan 4.420 nan 0.000 0.264 146 P C 0.935 178.203 177.300 -0.054 0.000 1.183 146 P CA 1.043 64.129 63.100 -0.025 0.000 0.763 146 P CB 0.171 31.864 31.700 -0.012 0.000 0.807 147 G N 1.690 110.435 108.800 -0.093 0.000 2.199 147 G HA2 -0.174 3.786 3.960 0.001 0.000 0.254 147 G HA3 -0.174 3.786 3.960 0.001 0.000 0.254 147 G C 0.653 175.317 174.900 -0.394 0.000 0.982 147 G CA -0.112 44.881 45.100 -0.177 0.000 0.632 147 G HN 0.887 nan 8.290 nan 0.000 0.529 148 G N -0.971 107.662 108.800 -0.277 0.000 2.616 148 G HA2 0.579 4.539 3.960 0.001 0.000 0.268 148 G HA3 0.579 4.539 3.960 0.001 0.000 0.268 148 G C -0.576 174.079 174.900 -0.408 0.000 1.213 148 G CA -0.613 44.309 45.100 -0.297 0.000 0.926 148 G HN 0.406 nan 8.290 nan 0.000 0.523 149 Y N -1.310 119.081 120.300 0.151 0.000 2.446 149 Y HA 0.502 5.052 4.550 0.001 0.000 0.345 149 Y C -0.722 175.278 175.900 0.166 0.000 0.984 149 Y CA -0.908 57.271 58.100 0.132 0.000 1.058 149 Y CB 2.484 40.979 38.460 0.060 0.000 1.220 149 Y HN 0.434 nan 8.280 nan 0.000 0.455 150 F N 6.137 126.204 119.950 0.195 0.000 2.427 150 F HA 0.708 5.235 4.527 0.001 0.000 0.348 150 F C -0.918 174.968 175.800 0.143 0.000 1.125 150 F CA -2.115 55.981 58.000 0.161 0.000 0.989 150 F CB 0.366 39.490 39.000 0.206 0.000 1.165 150 F HN 0.412 nan 8.300 nan 0.000 0.442 151 I N 3.331 123.726 120.570 -0.292 0.000 2.828 151 I HA 1.079 5.250 4.170 0.001 0.000 0.302 151 I C -0.333 175.215 176.117 -0.948 0.000 1.101 151 I CA -0.779 60.097 61.300 -0.707 0.000 1.031 151 I CB 2.164 39.753 38.000 -0.685 0.000 1.231 151 I HN 0.781 nan 8.210 nan 0.000 0.427 152 G N 2.270 110.167 108.800 -1.505 0.000 2.335 152 G HA2 0.569 4.529 3.960 0.001 0.000 0.291 152 G HA3 0.569 4.529 3.960 0.001 0.000 0.291 152 G C -1.312 172.822 174.900 -1.276 0.000 1.261 152 G CA -0.051 44.266 45.100 -1.304 0.000 0.871 152 G HN 1.054 nan 8.290 nan 0.000 0.491 153 T N -2.791 111.295 114.554 -0.781 0.000 3.032 153 T HA 0.728 5.078 4.350 0.001 0.000 0.312 153 T C -0.823 173.716 174.700 -0.269 0.000 1.078 153 T CA -0.160 61.613 62.100 -0.545 0.000 1.028 153 T CB 1.921 70.196 68.868 -0.988 0.000 1.091 153 T HN 1.350 nan 8.240 nan 0.000 0.457 154 T N 2.385 116.969 114.554 0.049 0.000 2.853 154 T HA 0.655 5.005 4.350 0.001 0.000 0.311 154 T C -3.079 171.734 174.700 0.189 0.000 1.307 154 T CA -1.431 60.780 62.100 0.184 0.000 1.019 154 T CB 1.701 70.781 68.868 0.353 0.000 1.264 154 T HN 0.429 nan 8.240 nan 0.000 0.497 155 P HA 0.151 nan 4.420 nan 0.000 0.266 155 P C -0.811 176.466 177.300 -0.040 0.000 1.195 155 P CA -0.178 62.854 63.100 -0.112 0.000 0.768 155 P CB 0.272 31.823 31.700 -0.249 0.000 0.838 156 N N 1.876 120.538 118.700 -0.063 0.000 2.405 156 N HA -0.008 4.733 4.740 0.001 0.000 0.260 156 N C 1.164 176.678 175.510 0.007 0.000 1.152 156 N CA 0.258 53.318 53.050 0.018 0.000 0.948 156 N CB 0.249 38.752 38.487 0.026 0.000 1.111 156 N HN 0.276 nan 8.380 nan 0.000 0.485 157 S N 3.742 119.444 115.700 0.003 0.000 2.370 157 S HA -0.162 4.308 4.470 0.001 0.000 0.226 157 S C 1.702 176.220 174.600 -0.136 0.000 1.033 157 S CA 0.874 59.022 58.200 -0.087 0.000 1.011 157 S CB -0.621 62.508 63.200 -0.119 0.000 0.852 157 S HN 0.502 nan 8.310 nan 0.000 0.457 158 F N 2.194 122.132 119.950 -0.019 0.000 2.171 158 F HA 0.066 4.594 4.527 0.001 0.000 0.300 158 F C 2.793 178.539 175.800 -0.089 0.000 1.090 158 F CA 1.412 59.385 58.000 -0.044 0.000 1.293 158 F CB -0.574 38.413 39.000 -0.023 0.000 1.013 158 F HN 0.274 nan 8.300 nan 0.000 0.486 159 E N 0.641 120.904 120.200 0.106 0.000 2.072 159 E HA -0.112 4.238 4.350 0.001 0.000 0.190 159 E C 2.083 178.627 176.600 -0.093 0.000 0.982 159 E CA 1.014 57.405 56.400 -0.015 0.000 0.803 159 E CB -0.388 29.291 29.700 -0.034 0.000 0.755 159 E HN 0.363 nan 8.360 nan 0.000 0.453 160 L N 0.029 121.221 121.223 -0.053 0.000 1.989 160 L HA -0.175 4.166 4.340 0.001 0.000 0.211 160 L C 2.487 179.311 176.870 -0.076 0.000 1.071 160 L CA 1.306 56.169 54.840 0.039 0.000 0.749 160 L CB -0.469 41.650 42.059 0.101 0.000 0.890 160 L HN 0.196 nan 8.230 nan 0.000 0.431 161 I N -0.692 119.758 120.570 -0.200 0.000 2.226 161 I HA -0.297 3.874 4.170 0.001 0.000 0.245 161 I C 2.839 178.799 176.117 -0.262 0.000 1.100 161 I CA 1.155 62.224 61.300 -0.385 0.000 1.374 161 I CB -0.336 37.303 38.000 -0.602 0.000 1.057 161 I HN 0.200 nan 8.210 nan 0.000 0.413 162 R N 1.015 121.401 120.500 -0.190 0.000 2.083 162 R HA -0.166 4.175 4.340 0.001 0.000 0.237 162 R C 2.461 178.622 176.300 -0.231 0.000 1.137 162 R CA 1.576 57.586 56.100 -0.150 0.000 0.951 162 R CB -0.093 30.149 30.300 -0.097 0.000 0.851 162 R HN 0.285 nan 8.270 nan 0.000 0.434 163 R N 0.038 120.290 120.500 -0.414 0.000 2.115 163 R HA -0.110 4.230 4.340 0.001 0.000 0.230 163 R C 2.295 178.257 176.300 -0.563 0.000 1.111 163 R CA 0.960 56.654 56.100 -0.676 0.000 0.976 163 R CB -0.354 29.104 30.300 -1.403 0.000 0.870 163 R HN 0.191 nan 8.270 nan 0.000 0.445 164 L N 1.634 122.635 121.223 -0.369 0.000 2.046 164 L HA -0.138 4.202 4.340 0.001 0.000 0.208 164 L C 1.380 178.224 176.870 -0.042 0.000 1.077 164 L CA 1.877 56.707 54.840 -0.016 0.000 0.747 164 L CB -0.146 41.791 42.059 -0.204 0.000 0.896 164 L HN 0.090 nan 8.230 nan 0.000 0.432 165 E N -1.060 119.086 120.200 -0.089 0.000 2.502 165 E HA 0.067 4.418 4.350 0.001 0.000 0.194 165 E C 1.799 178.376 176.600 -0.038 0.000 1.062 165 E CA 0.490 56.865 56.400 -0.041 0.000 0.867 165 E CB 0.062 29.746 29.700 -0.027 0.000 0.888 165 E HN 0.624 nan 8.360 nan 0.000 0.510 166 A N 0.825 123.606 122.820 -0.064 0.000 2.115 166 A HA 0.075 4.395 4.320 0.001 0.000 0.211 166 A C 1.394 178.966 177.584 -0.020 0.000 1.169 166 A CA -0.060 51.947 52.037 -0.049 0.000 0.787 166 A CB 0.378 19.330 19.000 -0.080 0.000 0.858 166 A HN 0.136 nan 8.150 nan 0.000 0.474 167 S N -0.726 114.975 115.700 0.001 0.000 2.614 167 S HA 0.244 4.714 4.470 0.001 0.000 0.265 167 S C 0.682 175.306 174.600 0.040 0.000 1.303 167 S CA -0.039 58.189 58.200 0.047 0.000 1.000 167 S CB 1.069 64.346 63.200 0.128 0.000 0.935 167 S HN 0.339 nan 8.310 nan 0.000 0.551 168 E N 0.252 120.478 120.200 0.042 0.000 2.452 168 E HA 0.192 4.542 4.350 0.001 0.000 0.197 168 E C 0.679 177.303 176.600 0.039 0.000 1.022 168 E CA 0.172 56.591 56.400 0.032 0.000 0.890 168 E CB 0.597 30.311 29.700 0.024 0.000 0.918 168 E HN 0.610 nan 8.360 nan 0.000 0.496 169 T N -1.617 112.972 114.554 0.058 0.000 2.678 169 T HA 0.209 4.559 4.350 0.001 0.000 0.260 169 T C 0.200 174.953 174.700 0.088 0.000 0.932 169 T CA -0.492 61.645 62.100 0.062 0.000 1.043 169 T CB 0.926 69.826 68.868 0.053 0.000 1.413 169 T HN -0.298 nan 8.240 nan 0.000 0.568 170 E N 0.508 120.765 120.200 0.095 0.000 2.478 170 E HA 0.329 4.679 4.350 0.001 0.000 0.194 170 E C -0.053 176.641 176.600 0.157 0.000 1.045 170 E CA 0.220 56.704 56.400 0.141 0.000 0.868 170 E CB 0.224 30.006 29.700 0.137 0.000 0.885 170 E HN 0.365 nan 8.360 nan 0.000 0.505 171 S N 0.067 115.825 115.700 0.097 0.000 2.537 171 S HA 0.722 5.192 4.470 0.001 0.000 0.301 171 S C -0.573 174.085 174.600 0.097 0.000 1.092 171 S CA -0.847 57.355 58.200 0.003 0.000 1.048 171 S CB 0.974 64.155 63.200 -0.032 0.000 1.053 171 S HN 0.204 nan 8.310 nan 0.000 0.501 172 F N -1.309 118.652 119.950 0.019 0.000 2.686 172 F HA 0.966 5.493 4.527 0.001 0.000 0.311 172 F C -0.047 175.628 175.800 -0.209 0.000 1.128 172 F CA -0.575 57.402 58.000 -0.037 0.000 0.946 172 F CB 1.026 40.047 39.000 0.034 0.000 1.336 172 F HN 0.920 nan 8.300 nan 0.000 0.457 173 G N 1.288 110.040 108.800 -0.080 0.000 2.343 173 G HA2 0.413 4.374 3.960 0.001 0.000 0.289 173 G HA3 0.413 4.374 3.960 0.001 0.000 0.289 173 G C -2.245 172.399 174.900 -0.426 0.000 1.295 173 G CA -0.346 44.292 45.100 -0.771 0.000 0.869 173 G HN 1.473 nan 8.290 nan 0.000 0.522 174 N N -2.983 115.437 118.700 -0.467 0.000 3.621 174 N HA 0.443 5.183 4.740 0.001 0.000 0.345 174 N C 0.739 176.175 175.510 -0.123 0.000 1.646 174 N CA 0.488 53.447 53.050 -0.153 0.000 0.731 174 N CB 0.020 38.509 38.487 0.004 0.000 2.435 174 N HN 0.381 nan 8.380 nan 0.000 0.613 175 E N -0.614 119.564 120.200 -0.037 0.000 2.347 175 E HA 0.174 4.524 4.350 0.001 0.000 0.196 175 E C 1.317 177.908 176.600 -0.015 0.000 1.008 175 E CA 0.886 57.270 56.400 -0.027 0.000 0.852 175 E CB -0.547 29.152 29.700 -0.001 0.000 0.783 175 E HN 0.531 nan 8.360 nan 0.000 0.505 176 I N -1.349 119.235 120.570 0.024 0.000 3.039 176 I HA 0.169 4.339 4.170 0.001 0.000 0.270 176 I C 0.817 176.986 176.117 0.087 0.000 1.150 176 I CA 0.313 61.660 61.300 0.078 0.000 1.448 176 I CB 0.393 38.480 38.000 0.144 0.000 1.197 176 I HN 0.324 nan 8.210 nan 0.000 0.450 177 Y N -0.061 120.197 120.300 -0.070 0.000 2.545 177 Y HA 0.678 5.229 4.550 0.001 0.000 0.348 177 Y C -1.012 174.769 175.900 -0.199 0.000 1.002 177 Y CA -0.913 57.072 58.100 -0.191 0.000 1.039 177 Y CB 1.499 39.882 38.460 -0.130 0.000 1.271 177 Y HN -0.302 nan 8.280 nan 0.000 0.467 178 T N 3.419 117.706 114.554 -0.445 0.000 2.881 178 T HA 0.539 4.889 4.350 0.001 0.000 0.290 178 T C -1.402 173.077 174.700 -0.367 0.000 1.000 178 T CA -0.683 61.142 62.100 -0.459 0.000 0.978 178 T CB 1.509 70.192 68.868 -0.309 0.000 0.997 178 T HN 0.601 nan 8.240 nan 0.000 0.443 179 V N 3.638 123.293 119.914 -0.431 0.000 2.384 179 V HA 0.518 4.639 4.120 0.001 0.000 0.287 179 V C 0.017 175.889 176.094 -0.370 0.000 1.020 179 V CA -0.787 61.273 62.300 -0.400 0.000 0.850 179 V CB 1.638 33.065 31.823 -0.661 0.000 0.987 179 V HN 0.739 nan 8.190 nan 0.000 0.436 180 K N 5.005 125.329 120.400 -0.125 0.000 2.464 180 K HA 0.485 4.805 4.320 0.001 0.000 0.252 180 K C -1.004 175.648 176.600 0.087 0.000 1.000 180 K CA -0.509 55.772 56.287 -0.012 0.000 0.951 180 K CB 0.569 33.056 32.500 -0.022 0.000 1.183 180 K HN 0.421 nan 8.250 nan 0.000 0.445 181 F N 2.139 122.124 119.950 0.057 0.000 2.450 181 F HA 0.056 4.583 4.527 0.001 0.000 0.339 181 F C 1.902 177.765 175.800 0.105 0.000 1.146 181 F CA 0.280 58.365 58.000 0.142 0.000 1.267 181 F CB 0.991 40.092 39.000 0.168 0.000 1.178 181 F HN 0.576 nan 8.300 nan 0.000 0.585 182 Q N 1.047 121.015 119.800 0.281 0.000 2.172 182 Q HA 0.026 4.366 4.340 0.001 0.000 0.200 182 Q C 0.458 176.576 176.000 0.197 0.000 0.964 182 Q CA 1.394 57.311 55.803 0.191 0.000 0.855 182 Q CB 0.075 28.901 28.738 0.147 0.000 0.918 182 Q HN 0.594 nan 8.270 nan 0.000 0.444 183 K N 0.884 121.442 120.400 0.264 0.000 2.498 183 K HA 0.487 4.807 4.320 0.001 0.000 0.254 183 K C -1.332 175.333 176.600 0.108 0.000 0.933 183 K CA -0.702 55.675 56.287 0.150 0.000 0.806 183 K CB 1.638 34.192 32.500 0.090 0.000 1.301 183 K HN -0.102 nan 8.250 nan 0.000 0.432 184 K N -0.448 119.959 120.400 0.011 0.000 2.106 184 K HA 0.677 4.998 4.320 0.001 0.000 0.246 184 K C 1.169 177.641 176.600 -0.212 0.000 0.987 184 K CA 0.658 56.907 56.287 -0.063 0.000 0.904 184 K CB 1.613 34.101 32.500 -0.020 0.000 1.071 184 K HN 1.164 nan 8.250 nan 0.000 0.453 185 G N 1.038 109.639 108.800 -0.331 0.000 2.302 185 G HA2 -0.290 3.671 3.960 0.001 0.000 0.263 185 G HA3 -0.290 3.671 3.960 0.001 0.000 0.263 185 G C -0.171 174.277 174.900 -0.753 0.000 0.995 185 G CA 0.810 45.658 45.100 -0.421 0.000 0.622 185 G HN 0.651 nan 8.290 nan 0.000 0.538 186 D N -0.208 119.667 120.400 -0.875 0.000 2.461 186 D HA 0.579 5.219 4.640 0.001 0.000 0.240 186 D C -0.520 175.422 176.300 -0.597 0.000 1.094 186 D CA -0.793 52.850 54.000 -0.594 0.000 0.868 186 D CB 0.147 40.807 40.800 -0.233 0.000 1.062 186 D HN 0.311 nan 8.370 nan 0.000 0.530 187 Y N 4.098 124.401 120.300 0.005 0.000 2.836 187 Y HA 0.331 4.881 4.550 0.001 0.000 0.359 187 Y C -1.690 174.202 175.900 -0.013 0.000 1.060 187 Y CA -2.079 56.032 58.100 0.017 0.000 1.161 187 Y CB 0.363 38.798 38.460 -0.041 0.000 1.225 187 Y HN 0.230 nan 8.280 nan 0.000 0.621 188 P HA 0.060 nan 4.420 nan 0.000 0.269 188 P C 0.928 178.253 177.300 0.042 0.000 1.215 188 P CA -0.158 62.988 63.100 0.077 0.000 0.780 188 P CB 1.644 33.413 31.700 0.114 0.000 0.898 189 L N 0.067 121.235 121.223 -0.091 0.000 2.079 189 L HA -0.109 4.232 4.340 0.001 0.000 0.210 189 L C 0.620 177.205 176.870 -0.475 0.000 1.081 189 L CA 1.572 56.198 54.840 -0.356 0.000 0.752 189 L CB -0.430 41.279 42.059 -0.583 0.000 0.896 189 L HN 0.296 nan 8.230 nan 0.000 0.433 190 F N -1.692 118.386 119.950 0.214 0.000 2.563 190 F HA 0.559 5.086 4.527 0.001 0.000 0.316 190 F C 1.025 176.913 175.800 0.147 0.000 1.076 190 F CA -0.607 57.505 58.000 0.187 0.000 0.921 190 F CB 1.503 40.555 39.000 0.087 0.000 1.209 190 F HN -0.044 nan 8.300 nan 0.000 0.462 191 G N 0.282 109.250 108.800 0.280 0.000 2.148 191 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 191 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 191 G C 0.074 175.252 174.900 0.463 0.000 0.981 191 G CA -0.116 45.144 45.100 0.267 0.000 0.670 191 G HN 0.944 nan 8.290 nan 0.000 0.528 192 C N 1.694 121.283 119.300 0.482 0.000 2.311 192 C HA 0.610 5.070 4.460 0.001 0.000 0.357 192 C C 1.071 176.316 174.990 0.425 0.000 1.086 192 C CA -0.821 58.460 59.018 0.438 0.000 1.486 192 C CB -1.386 26.605 27.740 0.419 0.000 1.974 192 C HN 0.477 nan 8.230 nan 0.000 0.508 193 K N 4.515 125.089 120.400 0.290 0.000 2.218 193 K HA 0.534 4.854 4.320 0.001 0.000 0.276 193 K C -0.734 175.796 176.600 -0.118 0.000 1.022 193 K CA -0.238 56.000 56.287 -0.080 0.000 0.946 193 K CB 0.584 33.049 32.500 -0.059 0.000 1.000 193 K HN 0.792 nan 8.250 nan 0.000 0.468 194 Y N -0.542 119.508 120.300 -0.417 0.000 2.581 194 Y HA 0.400 4.950 4.550 0.001 0.000 0.337 194 Y C -1.398 174.316 175.900 -0.310 0.000 1.108 194 Y CA -1.379 56.417 58.100 -0.507 0.000 1.033 194 Y CB 1.130 38.898 38.460 -1.153 0.000 1.318 194 Y HN 0.421 nan 8.280 nan 0.000 0.459 195 D N 2.421 122.772 120.400 -0.082 0.000 2.210 195 D HA 0.313 4.954 4.640 0.001 0.000 0.249 195 D C -1.573 174.809 176.300 0.136 0.000 1.062 195 D CA 0.087 54.061 54.000 -0.043 0.000 0.891 195 D CB 2.302 43.081 40.800 -0.035 0.000 1.186 195 D HN 0.573 nan 8.370 nan 0.000 0.432 196 F N 1.929 121.873 119.950 -0.010 0.000 2.518 196 F HA 0.358 4.886 4.527 0.001 0.000 0.323 196 F C -1.024 174.808 175.800 0.055 0.000 1.129 196 F CA -0.787 57.257 58.000 0.074 0.000 0.920 196 F CB 1.483 40.569 39.000 0.143 0.000 1.160 196 F HN 0.065 nan 8.300 nan 0.000 0.440 197 N N 5.219 123.510 118.700 -0.681 0.000 2.346 197 N HA 0.503 5.244 4.740 0.001 0.000 0.289 197 N C -2.250 172.853 175.510 -0.678 0.000 1.027 197 N CA -0.487 52.267 53.050 -0.493 0.000 0.864 197 N CB 1.859 40.207 38.487 -0.231 0.000 1.370 197 N HN 0.700 nan 8.380 nan 0.000 0.481 198 L N 2.697 123.717 121.223 -0.338 0.000 2.319 198 L HA 0.736 5.076 4.340 0.001 0.000 0.281 198 L C 0.247 177.101 176.870 -0.027 0.000 1.005 198 L CA 0.817 55.587 54.840 -0.115 0.000 0.828 198 L CB 0.346 42.499 42.059 0.156 0.000 1.227 198 L HN 0.900 nan 8.230 nan 0.000 0.415 204 V N 0.390 120.381 119.914 0.129 0.000 2.655 204 V HA 0.472 4.592 4.120 0.001 0.000 0.300 204 V C -1.896 174.249 176.094 0.085 0.000 1.044 204 V CA -1.183 61.183 62.300 0.110 0.000 1.095 204 V CB 0.882 32.791 31.823 0.143 0.000 0.952 204 V HN 0.426 nan 8.190 nan 0.000 0.485 205 P HA 0.306 nan 4.420 nan 0.000 0.276 205 P C -0.383 176.683 177.300 -0.389 0.000 1.235 205 P CA -0.114 62.852 63.100 -0.223 0.000 0.772 205 P CB 0.622 32.189 31.700 -0.222 0.000 0.871 206 E N 1.554 121.296 120.200 -0.763 0.000 2.243 206 E HA 0.604 4.954 4.350 0.001 0.000 0.260 206 E C -0.817 174.982 176.600 -1.335 0.000 0.985 206 E CA -0.597 55.255 56.400 -0.914 0.000 0.858 206 E CB 0.962 30.144 29.700 -0.863 0.000 1.210 206 E HN 0.292 nan 8.360 nan 0.000 0.411 207 F N 0.633 120.454 119.950 -0.215 0.000 2.551 207 F HA 0.310 4.837 4.527 0.001 0.000 0.316 207 F C -0.424 175.506 175.800 0.217 0.000 1.089 207 F CA -1.096 56.934 58.000 0.049 0.000 0.915 207 F CB 0.937 40.051 39.000 0.190 0.000 1.186 207 F HN 0.181 nan 8.300 nan 0.000 0.456 208 L N 2.809 124.313 121.223 0.469 0.000 2.426 208 L HA 0.453 4.794 4.340 0.001 0.000 0.271 208 L C -0.516 176.411 176.870 0.095 0.000 1.169 208 L CA 0.029 55.063 54.840 0.323 0.000 0.836 208 L CB 0.915 43.160 42.059 0.310 0.000 1.112 208 L HN 0.391 nan 8.230 nan 0.000 0.465 209 V N 5.659 125.523 119.914 -0.084 0.000 2.376 209 V HA 0.183 4.303 4.120 0.001 0.000 0.287 209 V C -0.768 175.213 176.094 -0.188 0.000 1.015 209 V CA -0.714 61.307 62.300 -0.465 0.000 0.834 209 V CB 0.963 32.482 31.823 -0.507 0.000 1.001 209 V HN 0.571 nan 8.190 nan 0.000 0.428 210 Y N 4.639 124.766 120.300 -0.290 0.000 2.539 210 Y HA 0.184 4.734 4.550 0.001 0.000 0.352 210 Y C 1.070 176.921 175.900 -0.081 0.000 1.004 210 Y CA -0.244 57.754 58.100 -0.170 0.000 1.278 210 Y CB 0.618 38.988 38.460 -0.151 0.000 1.136 210 Y HN 0.697 nan 8.280 nan 0.000 0.528 211 F N 7.576 127.312 119.950 -0.358 0.000 2.120 211 F HA -0.157 4.371 4.527 0.001 0.000 0.300 211 F C -0.834 174.859 175.800 -0.178 0.000 1.095 211 F CA 1.536 59.409 58.000 -0.212 0.000 1.249 211 F CB -1.078 37.868 39.000 -0.090 0.000 0.995 211 F HN 0.499 nan 8.300 nan 0.000 0.480 212 P HA -0.217 nan 4.420 nan 0.000 0.216 212 P C 1.830 179.089 177.300 -0.068 0.000 1.150 212 P CA 1.402 64.404 63.100 -0.164 0.000 0.843 212 P CB -0.111 31.488 31.700 -0.168 0.000 0.787 213 L N -0.919 120.303 121.223 -0.001 0.000 2.023 213 L HA -0.092 4.248 4.340 0.001 0.000 0.205 213 L C 2.168 179.073 176.870 0.057 0.000 1.073 213 L CA 1.591 56.500 54.840 0.114 0.000 0.745 213 L CB -1.588 40.607 42.059 0.227 0.000 0.900 213 L HN -0.153 nan 8.230 nan 0.000 0.435 214 L N 0.547 121.741 121.223 -0.048 0.000 2.021 214 L HA -0.314 4.026 4.340 0.001 0.000 0.215 214 L C 2.383 179.120 176.870 -0.222 0.000 1.074 214 L CA 2.276 57.051 54.840 -0.108 0.000 0.760 214 L CB -1.310 40.545 42.059 -0.340 0.000 0.889 214 L HN 0.542 nan 8.230 nan 0.000 0.433 215 N N -0.503 117.992 118.700 -0.341 0.000 2.094 215 N HA -0.220 4.521 4.740 0.001 0.000 0.191 215 N C 1.765 177.305 175.510 0.051 0.000 1.023 215 N CA 1.711 54.740 53.050 -0.035 0.000 0.857 215 N CB -0.108 38.342 38.487 -0.060 0.000 1.013 215 N HN 0.486 nan 8.380 nan 0.000 0.426 216 E N 0.118 120.334 120.200 0.027 0.000 2.051 216 E HA -0.042 4.309 4.350 0.001 0.000 0.189 216 E C 2.141 178.767 176.600 0.043 0.000 0.979 216 E CA 0.523 56.957 56.400 0.057 0.000 0.803 216 E CB -0.295 29.451 29.700 0.077 0.000 0.761 216 E HN 0.494 nan 8.360 nan 0.000 0.451 217 M N 0.452 120.088 119.600 0.060 0.000 2.195 217 M HA -0.163 4.318 4.480 0.001 0.000 0.260 217 M C 2.231 178.532 176.300 0.001 0.000 1.066 217 M CA 1.561 56.900 55.300 0.066 0.000 1.089 217 M CB -0.276 32.403 32.600 0.132 0.000 1.377 217 M HN 0.026 nan 8.290 nan 0.000 0.411 218 A N 0.010 122.787 122.820 -0.071 0.000 2.066 218 A HA -0.095 4.225 4.320 0.001 0.000 0.218 218 A C 2.030 179.595 177.584 -0.033 0.000 1.157 218 A CA 1.048 53.010 52.037 -0.125 0.000 0.670 218 A CB -0.320 18.340 19.000 -0.568 0.000 0.804 218 A HN 0.306 nan 8.150 nan 0.000 0.453 219 K N 0.456 120.847 120.400 -0.015 0.000 2.147 219 K HA -0.167 4.153 4.320 0.001 0.000 0.205 219 K C 1.823 178.374 176.600 -0.081 0.000 1.049 219 K CA 1.501 57.789 56.287 0.001 0.000 0.936 219 K CB -0.325 32.186 32.500 0.018 0.000 0.722 219 K HN 0.677 nan 8.250 nan 0.000 0.446 220 K N 0.472 120.755 120.400 -0.196 0.000 2.211 220 K HA -0.165 4.156 4.320 0.001 0.000 0.204 220 K C 0.607 176.844 176.600 -0.604 0.000 1.047 220 K CA 1.302 57.333 56.287 -0.426 0.000 0.935 220 K CB -0.017 32.119 32.500 -0.606 0.000 0.728 220 K HN 0.113 nan 8.250 nan 0.000 0.452 221 Y N 0.182 120.448 120.300 -0.056 0.000 2.658 221 Y HA 0.231 4.781 4.550 0.001 0.000 0.276 221 Y C -0.036 175.844 175.900 -0.034 0.000 1.167 221 Y CA -0.516 57.546 58.100 -0.062 0.000 1.230 221 Y CB 0.096 38.491 38.460 -0.110 0.000 1.144 221 Y HN 0.154 nan 8.280 nan 0.000 0.529 222 N N 0.545 119.271 118.700 0.044 0.000 2.780 222 N HA -0.158 4.583 4.740 0.001 0.000 0.248 222 N C -1.175 174.389 175.510 0.090 0.000 1.102 222 N CA 0.440 53.523 53.050 0.055 0.000 0.697 222 N CB -0.793 37.721 38.487 0.046 0.000 1.028 222 N HN 0.078 nan 8.380 nan 0.000 0.554 223 M N 0.508 120.176 119.600 0.114 0.000 2.336 223 M HA 0.337 4.817 4.480 0.001 0.000 0.342 223 M C 0.579 177.031 176.300 0.253 0.000 1.128 223 M CA -0.487 54.925 55.300 0.186 0.000 1.016 223 M CB 1.512 34.206 32.600 0.158 0.000 1.665 223 M HN 0.263 nan 8.290 nan 0.000 0.445 224 K N 1.396 121.973 120.400 0.296 0.000 2.208 224 K HA 0.713 5.033 4.320 0.001 0.000 0.247 224 K C -0.868 175.956 176.600 0.373 0.000 0.953 224 K CA -0.980 55.492 56.287 0.308 0.000 0.837 224 K CB 1.874 34.488 32.500 0.189 0.000 1.131 224 K HN 0.490 nan 8.250 nan 0.000 0.431 225 L N 3.267 124.642 121.223 0.252 0.000 2.499 225 L HA -0.012 4.328 4.340 0.001 0.000 0.273 225 L C 0.428 177.293 176.870 -0.007 0.000 1.195 225 L CA 0.399 55.176 54.840 -0.106 0.000 0.882 225 L CB 1.095 43.103 42.059 -0.084 0.000 1.133 225 L HN 0.770 nan 8.230 nan 0.000 0.483 226 V N 4.964 124.831 119.914 -0.079 0.000 2.391 226 V HA 0.094 4.214 4.120 0.001 0.000 0.237 226 V C -0.222 175.925 176.094 0.088 0.000 1.046 226 V CA 1.038 63.362 62.300 0.040 0.000 1.053 226 V CB -0.472 31.393 31.823 0.070 0.000 0.704 226 V HN 0.869 nan 8.190 nan 0.000 0.475 227 Y N -1.019 119.285 120.300 0.006 0.000 2.656 227 Y HA 0.709 5.259 4.550 0.001 0.000 0.334 227 Y C -0.901 174.936 175.900 -0.104 0.000 1.179 227 Y CA -2.289 55.798 58.100 -0.022 0.000 1.050 227 Y CB 1.278 39.761 38.460 0.039 0.000 1.308 227 Y HN -0.004 nan 8.280 nan 0.000 0.456 228 K N 2.673 123.161 120.400 0.146 0.000 2.507 228 K HA 0.570 4.890 4.320 0.001 0.000 0.252 228 K C -1.993 174.611 176.600 0.006 0.000 0.943 228 K CA -0.644 55.584 56.287 -0.099 0.000 0.808 228 K CB 1.631 33.727 32.500 -0.673 0.000 1.142 228 K HN 0.935 nan 8.250 nan 0.000 0.426 229 K N 2.020 122.466 120.400 0.077 0.000 2.397 229 K HA 0.212 4.532 4.320 0.001 0.000 0.253 229 K C -0.549 176.124 176.600 0.121 0.000 0.932 229 K CA -0.737 55.597 56.287 0.080 0.000 0.795 229 K CB 2.009 34.585 32.500 0.127 0.000 1.159 229 K HN 0.818 nan 8.250 nan 0.000 0.424 230 T N -0.331 114.298 114.554 0.125 0.000 2.906 230 T HA 0.009 4.359 4.350 0.001 0.000 0.320 230 T C 1.233 176.172 174.700 0.397 0.000 1.088 230 T CA -0.159 62.069 62.100 0.214 0.000 1.120 230 T CB 0.170 69.133 68.868 0.158 0.000 1.000 230 T HN 0.323 nan 8.240 nan 0.000 0.550 231 F N 1.020 121.102 119.950 0.220 0.000 2.115 231 F HA -0.083 4.444 4.527 0.001 0.000 0.300 231 F C 2.237 178.328 175.800 0.485 0.000 1.092 231 F CA 1.116 59.334 58.000 0.364 0.000 1.245 231 F CB -0.895 38.370 39.000 0.442 0.000 0.995 231 F HN 0.491 nan 8.300 nan 0.000 0.481 232 L N -0.862 120.671 121.223 0.518 0.000 2.093 232 L HA -0.177 4.164 4.340 0.001 0.000 0.208 232 L C 2.294 179.359 176.870 0.324 0.000 1.085 232 L CA 1.252 56.327 54.840 0.393 0.000 0.755 232 L CB -0.634 41.525 42.059 0.166 0.000 0.904 232 L HN 0.147 nan 8.230 nan 0.000 0.435 233 E N -0.338 120.009 120.200 0.245 0.000 2.072 233 E HA -0.232 4.119 4.350 0.001 0.000 0.191 233 E C 2.018 178.708 176.600 0.149 0.000 0.985 233 E CA 1.273 57.758 56.400 0.143 0.000 0.801 233 E CB -0.085 29.671 29.700 0.093 0.000 0.750 233 E HN 0.377 nan 8.360 nan 0.000 0.452 234 F N 0.451 120.446 119.950 0.074 0.000 2.163 234 F HA -0.209 4.318 4.527 0.001 0.000 0.297 234 F C 2.283 178.133 175.800 0.083 0.000 1.094 234 F CA 1.242 59.240 58.000 -0.003 0.000 1.290 234 F CB -0.276 38.704 39.000 -0.034 0.000 1.017 234 F HN 0.008 nan 8.300 nan 0.000 0.483 235 Y N 1.536 122.037 120.300 0.336 0.000 2.097 235 Y HA -0.222 4.328 4.550 0.001 0.000 0.282 235 Y C 2.312 178.340 175.900 0.213 0.000 1.152 235 Y CA 2.219 60.560 58.100 0.402 0.000 1.136 235 Y CB -0.720 38.172 38.460 0.720 0.000 0.975 235 Y HN 0.107 nan 8.280 nan 0.000 0.498 236 E N 0.243 120.403 120.200 -0.067 0.000 2.160 236 E HA -0.260 4.091 4.350 0.001 0.000 0.195 236 E C 2.027 178.486 176.600 -0.236 0.000 0.991 236 E CA 1.578 57.844 56.400 -0.224 0.000 0.810 236 E CB -0.212 29.456 29.700 -0.052 0.000 0.742 236 E HN 0.802 nan 8.360 nan 0.000 0.466 237 E N 0.789 120.861 120.200 -0.212 0.000 2.102 237 E HA -0.091 4.259 4.350 0.001 0.000 0.190 237 E C 1.760 178.191 176.600 -0.282 0.000 0.971 237 E CA 0.411 56.669 56.400 -0.237 0.000 0.821 237 E CB 0.241 29.788 29.700 -0.255 0.000 0.777 237 E HN -0.080 nan 8.360 nan 0.000 0.460 238 K N 0.668 120.851 120.400 -0.361 0.000 2.296 238 K HA 0.025 4.345 4.320 0.001 0.000 0.200 238 K C 2.027 178.561 176.600 -0.110 0.000 1.048 238 K CA 0.368 56.447 56.287 -0.347 0.000 0.966 238 K CB 0.011 32.134 32.500 -0.629 0.000 0.754 238 K HN 0.320 nan 8.250 nan 0.000 0.466 239 I N 1.104 121.610 120.570 -0.107 0.000 2.928 239 I HA -0.158 4.013 4.170 0.001 0.000 0.266 239 I C 1.489 177.552 176.117 -0.090 0.000 1.234 239 I CA 0.666 61.927 61.300 -0.064 0.000 1.483 239 I CB 0.148 37.981 38.000 -0.279 0.000 1.097 239 I HN 0.047 nan 8.210 nan 0.000 0.455 240 K N 0.592 120.919 120.400 -0.123 0.000 2.281 240 K HA -0.162 4.158 4.320 0.001 0.000 0.203 240 K C 0.755 177.317 176.600 -0.064 0.000 1.046 240 K CA 0.410 56.641 56.287 -0.093 0.000 0.938 240 K CB -0.304 32.133 32.500 -0.104 0.000 0.737 240 K HN 0.217 nan 8.250 nan 0.000 0.458 241 N N 1.085 119.750 118.700 -0.058 0.000 2.444 241 N HA 0.024 4.764 4.740 0.001 0.000 0.271 241 N C -0.156 175.355 175.510 0.002 0.000 1.069 241 N CA 0.067 53.094 53.050 -0.038 0.000 0.965 241 N CB 1.030 39.482 38.487 -0.059 0.000 1.092 241 N HN -0.046 nan 8.380 nan 0.000 0.476 242 N N 1.074 119.774 118.700 -0.000 0.000 2.300 242 N HA -0.109 4.631 4.740 0.001 0.000 0.179 242 N C 1.175 176.705 175.510 0.034 0.000 1.016 242 N CA 0.561 53.620 53.050 0.014 0.000 0.876 242 N CB 0.124 38.613 38.487 0.003 0.000 0.979 242 N HN 0.510 nan 8.380 nan 0.000 0.432 243 E N 0.631 120.848 120.200 0.028 0.000 2.058 243 E HA -0.110 4.240 4.350 0.001 0.000 0.194 243 E C 1.578 178.233 176.600 0.091 0.000 0.997 243 E CA 1.001 57.426 56.400 0.042 0.000 0.801 243 E CB -0.461 29.249 29.700 0.017 0.000 0.746 243 E HN 0.452 nan 8.360 nan 0.000 0.450 244 N N 0.556 119.320 118.700 0.106 0.000 2.069 244 N HA -0.128 4.612 4.740 0.001 0.000 0.191 244 N C 1.789 177.534 175.510 0.391 0.000 1.031 244 N CA 1.412 54.618 53.050 0.259 0.000 0.852 244 N CB -0.357 38.248 38.487 0.195 0.000 1.018 244 N HN 0.310 nan 8.380 nan 0.000 0.423 245 K N 0.430 120.945 120.400 0.193 0.000 2.032 245 K HA -0.103 4.218 4.320 0.001 0.000 0.209 245 K C 2.147 178.781 176.600 0.056 0.000 1.048 245 K CA 1.085 57.418 56.287 0.077 0.000 0.927 245 K CB -0.277 32.242 32.500 0.032 0.000 0.712 245 K HN 0.164 nan 8.250 nan 0.000 0.441 246 M N 0.752 120.396 119.600 0.074 0.000 2.117 246 M HA -0.181 4.299 4.480 0.001 0.000 0.262 246 M C 2.138 178.488 176.300 0.084 0.000 1.065 246 M CA 1.153 56.488 55.300 0.059 0.000 1.114 246 M CB -0.175 32.455 32.600 0.049 0.000 1.361 246 M HN 0.085 nan 8.290 nan 0.000 0.408 247 L N 0.026 121.339 121.223 0.150 0.000 2.012 247 L HA -0.185 4.155 4.340 0.001 0.000 0.210 247 L C 2.078 179.072 176.870 0.207 0.000 1.073 247 L CA 1.737 56.700 54.840 0.206 0.000 0.748 247 L CB -1.029 41.197 42.059 0.279 0.000 0.891 247 L HN 0.324 nan 8.230 nan 0.000 0.431 248 L N -0.083 121.203 121.223 0.105 0.000 1.989 248 L HA -0.250 4.090 4.340 0.001 0.000 0.211 248 L C 2.514 179.320 176.870 -0.108 0.000 1.071 248 L CA 1.998 56.657 54.840 -0.301 0.000 0.749 248 L CB -0.831 40.702 42.059 -0.877 0.000 0.890 248 L HN 0.295 nan 8.230 nan 0.000 0.431 249 K N -0.965 119.402 120.400 -0.055 0.000 2.063 249 K HA -0.197 4.124 4.320 0.001 0.000 0.208 249 K C 2.220 178.833 176.600 0.021 0.000 1.048 249 K CA 1.659 57.940 56.287 -0.011 0.000 0.928 249 K CB -0.257 32.242 32.500 -0.001 0.000 0.713 249 K HN 0.332 nan 8.250 nan 0.000 0.442 250 R N 0.406 120.929 120.500 0.039 0.000 2.083 250 R HA -0.089 4.252 4.340 0.001 0.000 0.237 250 R C 2.374 178.706 176.300 0.054 0.000 1.137 250 R CA 1.790 57.919 56.100 0.049 0.000 0.951 250 R CB -0.227 30.110 30.300 0.062 0.000 0.851 250 R HN 0.245 nan 8.270 nan 0.000 0.434 251 M N 0.378 120.018 119.600 0.068 0.000 2.200 251 M HA -0.093 4.387 4.480 0.001 0.000 0.265 251 M C 1.887 178.224 176.300 0.062 0.000 1.066 251 M CA 1.373 56.717 55.300 0.074 0.000 1.127 251 M CB -0.410 32.260 32.600 0.117 0.000 1.379 251 M HN 0.185 nan 8.290 nan 0.000 0.420 288 P HA 0.306 nan 4.420 nan 0.000 0.269 288 P C 0.744 177.913 177.300 -0.218 0.000 1.217 288 P CA -0.308 62.490 63.100 -0.504 0.000 0.783 288 P CB 0.731 31.995 31.700 -0.726 0.000 0.898 289 L N -0.357 120.851 121.223 -0.026 0.000 2.354 289 L HA 0.214 4.554 4.340 0.001 0.000 0.212 289 L C 1.398 178.341 176.870 0.122 0.000 1.091 289 L CA 0.774 55.639 54.840 0.042 0.000 0.828 289 L CB -0.408 41.659 42.059 0.014 0.000 0.973 289 L HN 0.516 nan 8.230 nan 0.000 0.461 290 G N -2.690 106.214 108.800 0.174 0.000 3.075 290 G HA2 0.453 4.414 3.960 0.001 0.000 0.253 290 G HA3 0.453 4.414 3.960 0.001 0.000 0.253 290 G C 0.319 175.338 174.900 0.198 0.000 1.353 290 G CA 0.604 45.795 45.100 0.151 0.000 1.051 290 G HN -0.011 nan 8.290 nan 0.000 0.553 291 T N -1.447 113.125 114.554 0.030 0.000 12.724 291 T HA -0.250 4.101 4.350 0.001 0.000 0.418 291 T C 0.559 175.059 174.700 -0.333 0.000 1.446 291 T CA 1.687 63.718 62.100 -0.115 0.000 2.382 291 T CB -1.384 67.448 68.868 -0.059 0.000 2.829 291 T HN 0.463 nan 8.240 nan 0.000 0.744 292 L N 1.109 122.034 121.223 -0.497 0.000 2.323 292 L HA 0.643 4.983 4.340 0.001 0.000 0.265 292 L C 0.632 177.258 176.870 -0.406 0.000 1.012 292 L CA -0.790 53.584 54.840 -0.778 0.000 0.820 292 L CB 2.102 43.074 42.059 -1.812 0.000 1.334 292 L HN 0.521 nan 8.230 nan 0.000 0.427 293 S N 0.384 115.912 115.700 -0.286 0.000 2.614 293 S HA 0.147 4.617 4.470 0.001 0.000 0.265 293 S C 0.913 175.549 174.600 0.061 0.000 1.303 293 S CA -0.374 57.781 58.200 -0.075 0.000 1.000 293 S CB 1.400 64.561 63.200 -0.065 0.000 0.935 293 S HN 0.747 nan 8.310 nan 0.000 0.551 294 K N 0.776 121.255 120.400 0.133 0.000 2.015 294 K HA -0.197 4.123 4.320 0.001 0.000 0.216 294 K C 2.331 179.030 176.600 0.164 0.000 1.052 294 K CA 2.164 58.559 56.287 0.180 0.000 0.937 294 K CB -0.815 31.746 32.500 0.101 0.000 0.719 294 K HN 0.815 nan 8.250 nan 0.000 0.446 295 S N -0.145 115.617 115.700 0.104 0.000 2.453 295 S HA -0.102 4.368 4.470 0.001 0.000 0.231 295 S C 1.641 176.310 174.600 0.115 0.000 1.005 295 S CA 1.076 59.349 58.200 0.122 0.000 0.949 295 S CB -0.100 63.157 63.200 0.095 0.000 0.774 295 S HN 0.385 nan 8.310 nan 0.000 0.510 296 E N 0.361 120.573 120.200 0.021 0.000 2.077 296 E HA -0.095 4.256 4.350 0.001 0.000 0.193 296 E C 1.534 178.072 176.600 -0.102 0.000 0.989 296 E CA 1.532 57.884 56.400 -0.079 0.000 0.800 296 E CB -0.255 29.302 29.700 -0.238 0.000 0.746 296 E HN 0.753 nan 8.360 nan 0.000 0.452 297 W N 1.258 122.503 121.300 -0.093 0.000 2.402 297 W HA -0.124 4.536 4.660 0.001 0.000 0.286 297 W C 2.050 178.538 176.519 -0.050 0.000 1.221 297 W CA 0.636 57.910 57.345 -0.119 0.000 1.257 297 W CB 0.155 29.538 29.460 -0.128 0.000 1.120 297 W HN 0.113 nan 8.180 nan 0.000 0.551 298 E N -0.031 120.303 120.200 0.223 0.000 2.107 298 E HA -0.141 4.209 4.350 0.001 0.000 0.191 298 E C 2.319 178.905 176.600 -0.024 0.000 0.982 298 E CA 1.044 57.534 56.400 0.150 0.000 0.809 298 E CB -0.419 29.423 29.700 0.237 0.000 0.756 298 E HN 0.229 nan 8.360 nan 0.000 0.459 299 A N 0.855 123.658 122.820 -0.029 0.000 1.877 299 A HA -0.198 4.122 4.320 0.001 0.000 0.216 299 A C 2.392 179.906 177.584 -0.118 0.000 1.186 299 A CA 2.036 53.940 52.037 -0.222 0.000 0.620 299 A CB -0.917 18.101 19.000 0.030 0.000 0.822 299 A HN 0.241 nan 8.150 nan 0.000 0.443 300 T N -0.212 114.387 114.554 0.074 0.000 2.985 300 T HA -0.069 4.282 4.350 0.001 0.000 0.266 300 T C 1.947 176.792 174.700 0.242 0.000 1.076 300 T CA 1.814 64.082 62.100 0.279 0.000 1.135 300 T CB -0.446 68.662 68.868 0.401 0.000 0.890 300 T HN 0.690 nan 8.240 nan 0.000 0.480 301 S N 0.353 116.158 115.700 0.175 0.000 2.607 301 S HA 0.123 4.593 4.470 0.001 0.000 0.224 301 S C 1.836 176.407 174.600 -0.048 0.000 0.969 301 S CA 0.135 58.434 58.200 0.165 0.000 0.927 301 S CB -0.746 62.554 63.200 0.167 0.000 0.772 301 S HN 0.597 nan 8.310 nan 0.000 0.533 302 I N 0.112 120.518 120.570 -0.273 0.000 2.567 302 I HA -0.087 4.083 4.170 0.001 0.000 0.257 302 I C 0.326 176.120 176.117 -0.538 0.000 1.184 302 I CA 0.846 61.870 61.300 -0.460 0.000 1.451 302 I CB -0.189 37.350 38.000 -0.767 0.000 1.089 302 I HN 0.328 nan 8.210 nan 0.000 0.441 303 Y N 0.678 120.748 120.300 -0.385 0.000 2.453 303 Y HA 0.515 5.065 4.550 0.001 0.000 0.326 303 Y C 0.058 175.803 175.900 -0.257 0.000 1.186 303 Y CA -1.454 56.310 58.100 -0.561 0.000 1.200 303 Y CB 0.989 38.667 38.460 -1.303 0.000 1.247 303 Y HN -0.180 nan 8.280 nan 0.000 0.482 304 L N -0.628 120.670 121.223 0.126 0.000 2.301 304 L HA 0.927 5.267 4.340 0.001 0.000 0.264 304 L C -1.086 175.945 176.870 0.268 0.000 1.016 304 L CA -1.376 53.611 54.840 0.245 0.000 0.821 304 L CB 0.919 43.024 42.059 0.077 0.000 1.346 304 L HN 0.303 nan 8.230 nan 0.000 0.429 305 V N 1.496 121.487 119.914 0.129 0.000 2.581 305 V HA 0.728 4.848 4.120 0.001 0.000 0.303 305 V C -0.493 175.581 176.094 -0.033 0.000 1.041 305 V CA -0.206 62.011 62.300 -0.138 0.000 0.907 305 V CB 1.236 32.769 31.823 -0.482 0.000 0.994 305 V HN 0.840 nan 8.190 nan 0.000 0.442 306 F N 1.785 121.610 119.950 -0.208 0.000 2.626 306 F HA 1.005 5.533 4.527 0.001 0.000 0.311 306 F C -0.480 175.035 175.800 -0.475 0.000 1.088 306 F CA -1.347 56.489 58.000 -0.273 0.000 0.949 306 F CB 1.798 40.746 39.000 -0.086 0.000 1.322 306 F HN 0.692 nan 8.300 nan 0.000 0.461 307 A N 2.016 124.634 122.820 -0.336 0.000 2.517 307 A HA 0.790 5.110 4.320 0.001 0.000 0.297 307 A C -2.245 175.142 177.584 -0.328 0.000 1.050 307 A CA -0.528 51.186 52.037 -0.539 0.000 0.694 307 A CB 0.807 19.150 19.000 -1.094 0.000 1.277 307 A HN 0.724 nan 8.150 nan 0.000 0.400 308 F N 0.208 120.187 119.950 0.049 0.000 2.603 308 F HA 0.693 5.220 4.527 0.000 0.000 0.317 308 F C 0.264 176.216 175.800 0.254 0.000 1.066 308 F CA -0.335 57.783 58.000 0.198 0.000 0.941 308 F CB 2.378 41.559 39.000 0.302 0.000 1.291 308 F HN 0.693 nan 8.300 nan 0.000 0.472 309 E N 1.616 122.058 120.200 0.403 0.000 2.238 309 E HA 0.288 4.638 4.350 0.001 0.000 0.267 309 E C -1.278 175.401 176.600 0.131 0.000 0.887 309 E CA -0.957 55.564 56.400 0.201 0.000 0.769 309 E CB 1.682 31.482 29.700 0.167 0.000 1.187 309 E HN 0.519 nan 8.360 nan 0.000 0.416 310 K N 3.118 123.530 120.400 0.020 0.000 2.383 310 K HA 0.064 4.384 4.320 0.001 0.000 0.286 310 K C -0.274 176.333 176.600 0.013 0.000 1.051 310 K CA 0.051 56.355 56.287 0.029 0.000 0.974 310 K CB 0.651 33.156 32.500 0.008 0.000 0.968 310 K HN 0.485 nan 8.250 nan 0.000 0.475 311 Q N 2.342 122.169 119.800 0.045 0.000 2.382 311 Q HA 0.054 4.395 4.340 0.001 0.000 0.229 311 Q C 0.170 176.184 176.000 0.023 0.000 1.006 311 Q CA -0.560 55.267 55.803 0.039 0.000 0.916 311 Q CB 0.794 29.564 28.738 0.053 0.000 1.235 311 Q HN 0.536 nan 8.270 nan 0.000 0.512 312 Q N 0.000 119.812 119.800 0.021 0.000 2.315 312 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 312 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 312 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 312 Q HN 0.000 nan 8.270 nan 0.000 0.481