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 3fnb_1_B DATA FIRST_RESID 11 DATA SEQUENCE QDYKIKFNNK DXDFCFNWXL GIGQIIGXSA GELFYIASGI RDGNPTDWCK DATA SEQUENCE RFNEHADYLE DEVERVKKVG YRDLISHLYF SACFSIRAAL QFTDPKDSEF DATA SEQUENCE XENFRRXEKL FXLAVDNSKI PLKSIEVPFE GELLPGYAII SEDKAQDTLI DATA SEQUENCE VVGGGDTSRE DLFYXLGYSG WEHDYNVLXV DLPGQGKNPN QGLHFEVDAR DATA SEQUENCE AAISAILDWY QAPTEKIAIA GFSGGGYFTA QAVEKDKRIK AWIASTPIYD DATA SEQUENCE VAEVFRISFS XXXXXXXXXX XXXXXXXXXV NKVAEVNLNK YAWQFGQVDF DATA SEQUENCE ITSVNEVLEQ AQIVDYNKID VPSLFLVGAG EDSELXRQSQ VLYDNFKQRG DATA SEQUENCE IDVTLRKFSS ESGADAHCQV NNFRLXHYQV FEWLNHIFKK 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.882 176.000 -0.196 0.000 1.003 11 Q CA 0.000 55.682 55.803 -0.202 0.000 1.022 11 Q CB 0.000 28.669 28.738 -0.115 0.000 1.108 12 D N 2.010 122.268 120.400 -0.237 0.000 3.100 12 D HA 0.237 4.877 4.640 0.001 0.000 0.350 12 D C -1.684 174.626 176.300 0.016 0.000 1.310 12 D CA -0.052 53.891 54.000 -0.095 0.000 0.741 12 D CB 0.406 41.195 40.800 -0.018 0.000 1.248 12 D HN 0.462 nan 8.370 nan 0.000 0.527 13 Y N -1.336 118.995 120.300 0.052 0.000 2.592 13 Y HA 0.472 5.022 4.550 0.001 0.000 0.334 13 Y C -0.863 175.087 175.900 0.084 0.000 1.136 13 Y CA -1.529 56.605 58.100 0.056 0.000 1.042 13 Y CB 0.519 39.006 38.460 0.045 0.000 1.325 13 Y HN -0.174 nan 8.280 nan 0.000 0.457 14 K N 1.936 122.483 120.400 0.245 0.000 2.118 14 K HA 0.504 4.824 4.320 0.001 0.000 0.264 14 K C -0.332 176.434 176.600 0.277 0.000 1.000 14 K CA -0.696 55.703 56.287 0.187 0.000 0.929 14 K CB 1.442 34.032 32.500 0.151 0.000 1.021 14 K HN 0.668 nan 8.250 nan 0.000 0.463 15 I N 0.654 121.382 120.570 0.263 0.000 2.385 15 I HA -0.008 4.162 4.170 0.001 0.000 0.244 15 I C 1.841 178.110 176.117 0.253 0.000 1.089 15 I CA 1.222 62.725 61.300 0.338 0.000 1.410 15 I CB -0.819 37.447 38.000 0.444 0.000 1.117 15 I HN 0.897 nan 8.210 nan 0.000 0.429 16 K N -1.098 119.344 120.400 0.070 0.000 2.711 16 K HA 0.189 4.510 4.320 0.001 0.000 0.197 16 K C -0.119 176.197 176.600 -0.474 0.000 1.535 16 K CA 0.002 56.096 56.287 -0.323 0.000 1.170 16 K CB 0.904 32.847 32.500 -0.929 0.000 1.596 16 K HN -0.030 nan 8.250 nan 0.000 0.584 17 F N 1.555 121.511 119.950 0.010 0.000 2.458 17 F HA 0.345 4.872 4.527 0.001 0.000 0.330 17 F C 1.264 177.089 175.800 0.042 0.000 1.082 17 F CA -0.965 57.043 58.000 0.014 0.000 0.995 17 F CB 1.140 40.153 39.000 0.020 0.000 1.170 17 F HN -0.114 nan 8.300 nan 0.000 0.478 18 N N 0.391 119.219 118.700 0.212 0.000 2.300 18 N HA -0.136 4.605 4.740 0.001 0.000 0.179 18 N C 0.355 175.932 175.510 0.113 0.000 1.016 18 N CA 0.506 53.636 53.050 0.133 0.000 0.876 18 N CB -0.234 38.306 38.487 0.087 0.000 0.979 18 N HN 0.514 nan 8.380 nan 0.000 0.432 19 N N 2.005 120.769 118.700 0.106 0.000 2.434 19 N HA -0.053 4.688 4.740 0.001 0.000 0.268 19 N C 0.592 176.144 175.510 0.069 0.000 1.256 19 N CA 0.255 53.325 53.050 0.033 0.000 0.914 19 N CB 0.839 39.286 38.487 -0.066 0.000 1.088 19 N HN -0.049 nan 8.380 nan 0.000 0.478 20 K N 2.067 122.504 120.400 0.061 0.000 2.062 20 K HA -0.012 4.309 4.320 0.001 0.000 0.205 20 K C 0.221 176.913 176.600 0.153 0.000 1.051 20 K CA 0.797 57.146 56.287 0.103 0.000 0.941 20 K CB 0.011 32.550 32.500 0.065 0.000 0.719 20 K HN 0.612 nan 8.250 nan 0.000 0.440 24 F N 1.796 121.907 119.950 0.269 0.000 2.095 24 F HA -0.103 4.425 4.527 0.001 0.000 0.298 24 F C 2.017 178.036 175.800 0.366 0.000 1.104 24 F CA 2.105 60.258 58.000 0.256 0.000 1.232 24 F CB -0.393 38.733 39.000 0.211 0.000 0.987 24 F HN 0.223 nan 8.300 nan 0.000 0.475 25 C N 0.173 119.612 119.300 0.231 0.000 2.425 25 C HA -0.175 4.286 4.460 0.001 0.000 0.277 25 C C 2.604 177.744 174.990 0.250 0.000 1.280 25 C CA 1.037 60.142 59.018 0.145 0.000 1.744 25 C CB -1.857 25.873 27.740 -0.016 0.000 1.989 25 C HN 0.648 nan 8.230 nan 0.000 0.491 26 F N 2.594 122.747 119.950 0.338 0.000 2.113 26 F HA -0.098 4.430 4.527 0.001 0.000 0.297 26 F C 2.266 178.156 175.800 0.150 0.000 1.103 26 F CA 1.966 60.204 58.000 0.397 0.000 1.248 26 F CB -0.717 38.618 39.000 0.558 0.000 0.999 26 F HN 0.157 nan 8.300 nan 0.000 0.475 27 N N 0.278 119.048 118.700 0.117 0.000 2.094 27 N HA -0.239 4.502 4.740 0.001 0.000 0.191 27 N C 0.677 176.114 175.510 -0.122 0.000 1.023 27 N CA 1.104 54.128 53.050 -0.044 0.000 0.857 27 N CB -0.695 37.800 38.487 0.012 0.000 1.013 27 N HN 0.419 nan 8.380 nan 0.000 0.426 31 G N 1.144 109.896 108.800 -0.081 0.000 2.440 31 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 31 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 31 G C 1.291 176.283 174.900 0.153 0.000 1.154 31 G CA 1.341 46.433 45.100 -0.015 0.000 0.767 31 G HN 0.274 nan 8.290 nan 0.000 0.552 32 I N 1.337 121.936 120.570 0.049 0.000 2.248 32 I HA -0.164 4.007 4.170 0.001 0.000 0.248 32 I C 2.983 178.976 176.117 -0.206 0.000 1.107 32 I CA 1.064 62.192 61.300 -0.286 0.000 1.373 32 I CB -0.411 37.151 38.000 -0.730 0.000 1.055 32 I HN 0.268 nan 8.210 nan 0.000 0.418 33 G N -0.432 108.301 108.800 -0.112 0.000 2.509 33 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 33 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 33 G C 1.535 176.449 174.900 0.022 0.000 1.124 33 G CA 0.189 45.267 45.100 -0.036 0.000 0.776 33 G HN 0.422 nan 8.290 nan 0.000 0.547 34 Q N -0.681 119.142 119.800 0.038 0.000 2.224 34 Q HA -0.050 4.290 4.340 0.001 0.000 0.203 34 Q C 1.991 178.042 176.000 0.085 0.000 0.970 34 Q CA 0.900 56.746 55.803 0.072 0.000 0.865 34 Q CB -0.025 28.767 28.738 0.089 0.000 0.922 34 Q HN 0.524 nan 8.270 nan 0.000 0.445 35 I N -0.571 120.037 120.570 0.063 0.000 2.899 35 I HA 0.063 4.233 4.170 0.001 0.000 0.257 35 I C 0.096 176.255 176.117 0.071 0.000 1.115 35 I CA 0.404 61.754 61.300 0.084 0.000 1.451 35 I CB 0.433 38.482 38.000 0.083 0.000 1.251 35 I HN 0.135 nan 8.210 nan 0.000 0.456 36 I N -1.753 118.799 120.570 -0.030 0.000 3.006 36 I HA 0.835 5.005 4.170 0.001 0.000 0.306 36 I C 0.058 176.177 176.117 0.002 0.000 1.250 36 I CA -1.172 60.109 61.300 -0.031 0.000 0.996 36 I CB 1.061 38.919 38.000 -0.237 0.000 1.261 36 I HN 0.231 nan 8.210 nan 0.000 0.442 40 A N 1.021 123.918 122.820 0.128 0.000 1.978 40 A HA 0.218 4.539 4.320 0.001 0.000 0.220 40 A C 2.090 179.854 177.584 0.301 0.000 1.170 40 A CA 2.277 54.442 52.037 0.213 0.000 0.636 40 A CB -1.676 17.463 19.000 0.231 0.000 0.810 40 A HN 1.618 nan 8.150 nan 0.000 0.448 41 G N -0.174 108.743 108.800 0.195 0.000 2.459 41 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 41 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 41 G C 1.399 176.401 174.900 0.171 0.000 1.183 41 G CA 1.031 46.236 45.100 0.175 0.000 0.776 41 G HN 0.665 nan 8.290 nan 0.000 0.552 42 E N 0.068 120.332 120.200 0.107 0.000 2.085 42 E HA -0.072 4.278 4.350 0.001 0.000 0.194 42 E C 2.592 179.167 176.600 -0.042 0.000 0.994 42 E CA 0.642 57.042 56.400 0.002 0.000 0.801 42 E CB -0.211 29.477 29.700 -0.020 0.000 0.743 42 E HN 0.383 nan 8.360 nan 0.000 0.453 43 L N -0.251 120.982 121.223 0.018 0.000 2.056 43 L HA -0.147 4.194 4.340 0.001 0.000 0.207 43 L C 2.215 179.102 176.870 0.029 0.000 1.078 43 L CA 0.992 55.816 54.840 -0.026 0.000 0.749 43 L CB -0.230 41.751 42.059 -0.130 0.000 0.901 43 L HN 0.095 nan 8.230 nan 0.000 0.433 44 F N -1.695 118.363 119.950 0.180 0.000 2.293 44 F HA -0.234 4.294 4.527 0.001 0.000 0.300 44 F C 2.393 178.194 175.800 0.001 0.000 1.086 44 F CA 1.186 59.267 58.000 0.135 0.000 1.375 44 F CB -0.526 38.544 39.000 0.117 0.000 1.045 44 F HN 0.035 nan 8.300 nan 0.000 0.516 45 Y N 0.802 121.133 120.300 0.051 0.000 2.114 45 Y HA -0.216 4.334 4.550 0.001 0.000 0.284 45 Y C 2.179 177.980 175.900 -0.164 0.000 1.143 45 Y CA 1.532 59.597 58.100 -0.058 0.000 1.135 45 Y CB -0.631 37.771 38.460 -0.097 0.000 0.980 45 Y HN 0.002 nan 8.280 nan 0.000 0.499 46 I N 0.490 120.880 120.570 -0.300 0.000 2.208 46 I HA -0.346 3.824 4.170 0.001 0.000 0.245 46 I C 2.575 178.379 176.117 -0.523 0.000 1.097 46 I CA 1.495 62.465 61.300 -0.549 0.000 1.363 46 I CB -0.710 36.786 38.000 -0.841 0.000 1.051 46 I HN 0.368 nan 8.210 nan 0.000 0.413 47 A N 0.315 122.917 122.820 -0.364 0.000 2.119 47 A HA -0.128 4.193 4.320 0.001 0.000 0.217 47 A C 2.357 179.811 177.584 -0.217 0.000 1.153 47 A CA 1.417 53.293 52.037 -0.269 0.000 0.692 47 A CB -0.622 18.103 19.000 -0.459 0.000 0.799 47 A HN 0.528 nan 8.150 nan 0.000 0.458 48 S N -1.001 114.547 115.700 -0.254 0.000 2.515 48 S HA 0.113 4.583 4.470 0.001 0.000 0.231 48 S C 1.478 175.957 174.600 -0.202 0.000 0.987 48 S CA 0.884 58.962 58.200 -0.204 0.000 0.936 48 S CB -0.358 62.720 63.200 -0.203 0.000 0.766 48 S HN 0.592 nan 8.310 nan 0.000 0.528 49 G N 0.690 109.341 108.800 -0.248 0.000 3.337 49 G HA2 0.449 4.410 3.960 0.001 0.000 0.246 49 G HA3 0.449 4.410 3.960 0.001 0.000 0.246 49 G C 0.113 174.962 174.900 -0.085 0.000 1.131 49 G CA -0.443 44.549 45.100 -0.180 0.000 0.773 49 G HN 0.540 nan 8.290 nan 0.000 0.544 50 I N 1.305 121.861 120.570 -0.024 0.000 2.354 50 I HA 0.343 4.513 4.170 0.001 0.000 0.286 50 I C 0.047 176.255 176.117 0.152 0.000 1.007 50 I CA -0.863 60.489 61.300 0.087 0.000 1.167 50 I CB 1.520 39.630 38.000 0.183 0.000 1.320 50 I HN -0.088 nan 8.210 nan 0.000 0.458 51 R N 3.411 123.965 120.500 0.089 0.000 2.590 51 R HA 0.076 4.417 4.340 0.001 0.000 0.274 51 R C -0.041 176.321 176.300 0.103 0.000 1.061 51 R CA -0.500 55.653 56.100 0.087 0.000 1.081 51 R CB 0.453 30.776 30.300 0.038 0.000 0.984 51 R HN 0.471 nan 8.270 nan 0.000 0.448 52 D N 1.236 121.723 120.400 0.145 0.000 2.531 52 D HA -0.024 4.617 4.640 0.001 0.000 0.239 52 D C 1.009 177.298 176.300 -0.018 0.000 1.144 52 D CA 1.612 55.702 54.000 0.151 0.000 0.869 52 D CB 0.627 41.529 40.800 0.171 0.000 1.160 52 D HN 0.751 nan 8.370 nan 0.000 0.484 53 G N 3.735 112.448 108.800 -0.146 0.000 2.168 53 G HA2 -0.298 3.662 3.960 0.001 0.000 0.257 53 G HA3 -0.298 3.662 3.960 0.001 0.000 0.257 53 G C 0.428 175.213 174.900 -0.191 0.000 0.997 53 G CA 0.153 45.132 45.100 -0.201 0.000 0.708 53 G HN 0.639 nan 8.290 nan 0.000 0.520 54 N N 0.457 119.069 118.700 -0.147 0.000 2.609 54 N HA 0.409 5.149 4.740 0.001 0.000 0.234 54 N C -1.143 174.325 175.510 -0.070 0.000 1.001 54 N CA -1.885 51.113 53.050 -0.086 0.000 0.926 54 N CB 1.672 40.148 38.487 -0.018 0.000 1.130 54 N HN 0.014 nan 8.380 nan 0.000 0.510 55 P HA -0.011 nan 4.420 nan 0.000 0.221 55 P C 1.043 178.410 177.300 0.111 0.000 1.150 55 P CA 1.052 64.093 63.100 -0.099 0.000 0.800 55 P CB 0.394 31.982 31.700 -0.187 0.000 0.787 56 T N -0.342 114.252 114.554 0.066 0.000 2.737 56 T HA -0.122 4.228 4.350 0.001 0.000 0.265 56 T C 1.313 176.089 174.700 0.126 0.000 1.038 56 T CA 1.589 63.745 62.100 0.092 0.000 1.144 56 T CB -1.001 67.895 68.868 0.046 0.000 0.866 56 T HN 0.116 nan 8.240 nan 0.000 0.434 57 D N 0.336 120.801 120.400 0.108 0.000 2.123 57 D HA -0.114 4.527 4.640 0.001 0.000 0.196 57 D C 1.684 178.090 176.300 0.176 0.000 0.992 57 D CA 0.678 54.740 54.000 0.103 0.000 0.833 57 D CB -0.390 40.453 40.800 0.072 0.000 0.954 57 D HN 0.450 nan 8.370 nan 0.000 0.455 58 W N 1.568 122.911 121.300 0.071 0.000 2.332 58 W HA -0.270 4.391 4.660 0.001 0.000 0.321 58 W C 2.106 178.807 176.519 0.304 0.000 1.219 58 W CA 1.246 58.716 57.345 0.208 0.000 1.277 58 W CB -0.903 28.708 29.460 0.251 0.000 1.161 58 W HN 0.036 nan 8.180 nan 0.000 0.476 59 C N 1.196 120.835 119.300 0.566 0.000 2.413 59 C HA -0.190 4.270 4.460 0.001 0.000 0.276 59 C C 2.824 177.947 174.990 0.222 0.000 1.236 59 C CA 1.271 60.523 59.018 0.391 0.000 1.735 59 C CB -1.205 26.718 27.740 0.306 0.000 2.031 59 C HN 0.296 nan 8.230 nan 0.000 0.474 60 K N 0.637 121.133 120.400 0.159 0.000 2.026 60 K HA -0.100 4.221 4.320 0.001 0.000 0.208 60 K C 2.327 178.956 176.600 0.049 0.000 1.048 60 K CA 1.360 57.701 56.287 0.091 0.000 0.929 60 K CB -0.296 32.242 32.500 0.064 0.000 0.713 60 K HN 0.438 nan 8.250 nan 0.000 0.439 61 R N -0.451 120.040 120.500 -0.016 0.000 2.092 61 R HA -0.058 4.283 4.340 0.001 0.000 0.231 61 R C 2.399 178.594 176.300 -0.174 0.000 1.119 61 R CA 1.002 57.013 56.100 -0.148 0.000 0.970 61 R CB -0.603 29.509 30.300 -0.315 0.000 0.864 61 R HN 0.190 nan 8.270 nan 0.000 0.440 62 F N 1.265 121.144 119.950 -0.117 0.000 2.163 62 F HA -0.041 4.487 4.527 0.001 0.000 0.297 62 F C 2.024 177.835 175.800 0.018 0.000 1.094 62 F CA 1.116 59.054 58.000 -0.103 0.000 1.290 62 F CB -0.528 38.321 39.000 -0.252 0.000 1.017 62 F HN 0.097 nan 8.300 nan 0.000 0.483 63 N N -0.007 118.812 118.700 0.197 0.000 2.104 63 N HA -0.193 4.548 4.740 0.001 0.000 0.190 63 N C 1.616 177.193 175.510 0.111 0.000 1.024 63 N CA 1.515 54.645 53.050 0.134 0.000 0.853 63 N CB -0.187 38.365 38.487 0.109 0.000 1.008 63 N HN 0.359 nan 8.380 nan 0.000 0.424 64 E N -0.448 119.813 120.200 0.102 0.000 2.106 64 E HA -0.211 4.139 4.350 0.001 0.000 0.192 64 E C 1.636 178.321 176.600 0.141 0.000 0.984 64 E CA 0.806 57.264 56.400 0.098 0.000 0.806 64 E CB -0.069 29.677 29.700 0.076 0.000 0.750 64 E HN 0.463 nan 8.360 nan 0.000 0.458 65 H N 0.706 119.817 119.070 0.068 0.000 2.387 65 H HA -0.051 4.505 4.556 0.001 0.000 0.299 65 H C 1.903 177.329 175.328 0.164 0.000 1.090 65 H CA 1.660 57.780 56.048 0.119 0.000 1.332 65 H CB -0.098 29.701 29.762 0.061 0.000 1.386 65 H HN 0.169 nan 8.280 nan 0.000 0.516 66 A N 0.440 123.333 122.820 0.122 0.000 1.902 66 A HA -0.195 4.126 4.320 0.001 0.000 0.217 66 A C 2.083 179.660 177.584 -0.011 0.000 1.181 66 A CA 1.859 53.921 52.037 0.042 0.000 0.623 66 A CB -0.447 18.593 19.000 0.067 0.000 0.818 66 A HN 0.514 nan 8.150 nan 0.000 0.443 67 D N -1.425 118.990 120.400 0.024 0.000 2.104 67 D HA -0.194 4.447 4.640 0.001 0.000 0.194 67 D C 1.697 177.990 176.300 -0.011 0.000 0.994 67 D CA 1.814 55.821 54.000 0.012 0.000 0.830 67 D CB -0.626 40.198 40.800 0.040 0.000 0.959 67 D HN 0.648 nan 8.370 nan 0.000 0.452 68 Y N 1.450 121.676 120.300 -0.124 0.000 2.165 68 Y HA -0.186 4.365 4.550 0.001 0.000 0.286 68 Y C 2.136 177.914 175.900 -0.203 0.000 1.155 68 Y CA 1.370 59.373 58.100 -0.162 0.000 1.164 68 Y CB -0.521 37.817 38.460 -0.203 0.000 0.978 68 Y HN -0.069 nan 8.280 nan 0.000 0.513 69 L N 0.058 121.024 121.223 -0.430 0.000 2.056 69 L HA -0.166 4.174 4.340 0.001 0.000 0.207 69 L C 2.485 179.125 176.870 -0.384 0.000 1.078 69 L CA 1.584 56.121 54.840 -0.504 0.000 0.749 69 L CB -0.553 41.316 42.059 -0.317 0.000 0.901 69 L HN 0.256 nan 8.230 nan 0.000 0.433 70 E N 0.048 120.104 120.200 -0.241 0.000 2.110 70 E HA -0.227 4.123 4.350 0.001 0.000 0.193 70 E C 1.619 178.098 176.600 -0.201 0.000 0.988 70 E CA 1.233 57.523 56.400 -0.183 0.000 0.804 70 E CB -0.034 29.627 29.700 -0.065 0.000 0.745 70 E HN 0.479 nan 8.360 nan 0.000 0.458 71 D N 0.543 120.817 120.400 -0.211 0.000 2.144 71 D HA -0.130 4.510 4.640 0.001 0.000 0.200 71 D C 1.853 178.005 176.300 -0.247 0.000 0.978 71 D CA 0.732 54.621 54.000 -0.185 0.000 0.833 71 D CB -0.065 40.652 40.800 -0.137 0.000 0.961 71 D HN 0.067 nan 8.370 nan 0.000 0.470 72 E N 0.502 120.465 120.200 -0.394 0.000 2.051 72 E HA -0.101 4.250 4.350 0.001 0.000 0.192 72 E C 2.438 178.869 176.600 -0.283 0.000 0.991 72 E CA 0.284 56.459 56.400 -0.375 0.000 0.799 72 E CB -0.472 28.925 29.700 -0.504 0.000 0.748 72 E HN 0.115 nan 8.360 nan 0.000 0.449 73 V N 1.823 121.536 119.914 -0.336 0.000 2.380 73 V HA -0.248 3.873 4.120 0.001 0.000 0.251 73 V C 2.242 178.213 176.094 -0.204 0.000 1.063 73 V CA 1.873 63.965 62.300 -0.347 0.000 1.055 73 V CB -0.384 31.084 31.823 -0.592 0.000 0.657 73 V HN 0.147 nan 8.190 nan 0.000 0.455 74 E N -0.163 119.939 120.200 -0.163 0.000 2.152 74 E HA -0.104 4.247 4.350 0.001 0.000 0.192 74 E C 2.411 178.967 176.600 -0.073 0.000 0.983 74 E CA 0.839 57.182 56.400 -0.095 0.000 0.818 74 E CB -0.240 29.416 29.700 -0.074 0.000 0.758 74 E HN 0.573 nan 8.360 nan 0.000 0.467 75 R N -0.030 120.417 120.500 -0.089 0.000 2.073 75 R HA 0.022 4.363 4.340 0.001 0.000 0.229 75 R C 2.265 178.550 176.300 -0.025 0.000 1.120 75 R CA 1.107 57.172 56.100 -0.058 0.000 0.967 75 R CB -0.485 29.770 30.300 -0.075 0.000 0.862 75 R HN 0.067 nan 8.270 nan 0.000 0.436 76 V N 1.587 121.476 119.914 -0.042 0.000 2.809 76 V HA -0.129 3.992 4.120 0.001 0.000 0.256 76 V C 2.233 178.393 176.094 0.110 0.000 1.080 76 V CA 1.220 63.546 62.300 0.043 0.000 1.102 76 V CB -0.470 31.338 31.823 -0.026 0.000 0.705 76 V HN 0.228 nan 8.190 nan 0.000 0.475 77 K N 0.811 121.222 120.400 0.018 0.000 2.063 77 K HA -0.177 4.144 4.320 0.001 0.000 0.208 77 K C 1.943 178.558 176.600 0.024 0.000 1.048 77 K CA 1.327 57.623 56.287 0.015 0.000 0.928 77 K CB -0.152 32.340 32.500 -0.015 0.000 0.713 77 K HN 0.399 nan 8.250 nan 0.000 0.442 78 K N -0.088 120.330 120.400 0.029 0.000 2.589 78 K HA -0.095 4.225 4.320 0.001 0.000 0.195 78 K C 0.546 177.151 176.600 0.009 0.000 1.042 78 K CA 0.612 56.908 56.287 0.016 0.000 0.940 78 K CB 0.243 32.755 32.500 0.020 0.000 0.776 78 K HN 0.035 nan 8.250 nan 0.000 0.487 79 V N -0.750 119.170 119.914 0.010 0.000 3.372 79 V HA 0.128 4.248 4.120 0.001 0.000 0.304 79 V C 0.657 176.521 176.094 -0.383 0.000 1.530 79 V CA 0.106 62.296 62.300 -0.184 0.000 1.080 79 V CB 0.897 32.639 31.823 -0.135 0.000 0.929 79 V HN 0.374 nan 8.190 nan 0.000 0.455 80 G N 0.928 109.640 108.800 -0.148 0.000 2.421 80 G HA2 -0.328 3.633 3.960 0.001 0.000 0.300 80 G HA3 -0.328 3.633 3.960 0.001 0.000 0.300 80 G C -0.135 174.660 174.900 -0.175 0.000 0.974 80 G CA 0.307 45.336 45.100 -0.118 0.000 1.062 80 G HN 0.614 nan 8.290 nan 0.000 0.514 81 Y N 0.384 120.672 120.300 -0.021 0.000 2.518 81 Y HA 0.155 4.706 4.550 0.001 0.000 0.337 81 Y C 2.159 178.053 175.900 -0.009 0.000 1.261 81 Y CA -0.588 57.503 58.100 -0.015 0.000 1.856 81 Y CB 0.131 38.579 38.460 -0.020 0.000 1.798 81 Y HN 0.202 nan 8.280 nan 0.000 0.440 82 R N 0.787 121.335 120.500 0.080 0.000 2.097 82 R HA -0.185 4.155 4.340 0.001 0.000 0.236 82 R C 1.326 177.677 176.300 0.085 0.000 1.135 82 R CA 1.632 57.769 56.100 0.061 0.000 0.934 82 R CB -0.600 29.722 30.300 0.036 0.000 0.846 82 R HN 0.608 nan 8.270 nan 0.000 0.431 83 D N 0.909 121.368 120.400 0.098 0.000 2.157 83 D HA -0.198 4.443 4.640 0.001 0.000 0.191 83 D C 1.914 178.287 176.300 0.121 0.000 1.004 83 D CA 1.080 55.145 54.000 0.108 0.000 0.854 83 D CB -0.357 40.502 40.800 0.098 0.000 0.936 83 D HN 0.084 nan 8.370 nan 0.000 0.446 84 L N 0.327 121.618 121.223 0.113 0.000 2.109 84 L HA -0.059 4.282 4.340 0.001 0.000 0.207 84 L C 1.909 178.826 176.870 0.078 0.000 1.086 84 L CA 1.076 55.972 54.840 0.094 0.000 0.760 84 L CB -0.250 41.832 42.059 0.038 0.000 0.910 84 L HN -0.038 nan 8.230 nan 0.000 0.437 85 I N -0.978 119.613 120.570 0.034 0.000 2.286 85 I HA -0.229 3.941 4.170 0.001 0.000 0.248 85 I C 2.661 178.749 176.117 -0.049 0.000 1.115 85 I CA 1.527 62.782 61.300 -0.076 0.000 1.392 85 I CB -1.621 36.351 38.000 -0.046 0.000 1.065 85 I HN 0.359 nan 8.210 nan 0.000 0.418 86 S N -0.016 115.713 115.700 0.048 0.000 2.368 86 S HA -0.268 4.203 4.470 0.001 0.000 0.225 86 S C 2.209 176.868 174.600 0.099 0.000 1.030 86 S CA 1.820 60.030 58.200 0.017 0.000 0.999 86 S CB -0.413 62.825 63.200 0.064 0.000 0.844 86 S HN 0.654 nan 8.310 nan 0.000 0.459 87 H N 0.900 120.052 119.070 0.137 0.000 2.326 87 H HA 0.095 4.651 4.556 0.001 0.000 0.301 87 H C 1.938 177.356 175.328 0.150 0.000 1.081 87 H CA 1.980 58.161 56.048 0.222 0.000 1.334 87 H CB -0.472 29.380 29.762 0.149 0.000 1.385 87 H HN 0.371 nan 8.280 nan 0.000 0.504 88 L N -0.688 120.476 121.223 -0.098 0.000 2.046 88 L HA -0.211 4.130 4.340 0.001 0.000 0.208 88 L C 2.209 178.967 176.870 -0.188 0.000 1.077 88 L CA 1.275 55.981 54.840 -0.223 0.000 0.747 88 L CB -0.658 41.251 42.059 -0.249 0.000 0.896 88 L HN 0.315 nan 8.230 nan 0.000 0.432 89 Y N -0.680 119.508 120.300 -0.188 0.000 2.165 89 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 89 Y C 2.418 178.163 175.900 -0.258 0.000 1.155 89 Y CA 1.107 59.050 58.100 -0.263 0.000 1.164 89 Y CB -0.757 37.481 38.460 -0.369 0.000 0.978 89 Y HN -0.009 nan 8.280 nan 0.000 0.513 90 F N -0.578 119.375 119.950 0.005 0.000 2.134 90 F HA -0.221 4.306 4.527 0.001 0.000 0.299 90 F C 2.578 178.433 175.800 0.092 0.000 1.097 90 F CA 1.602 59.614 58.000 0.021 0.000 1.264 90 F CB -1.029 38.028 39.000 0.095 0.000 1.001 90 F HN -0.136 nan 8.300 nan 0.000 0.479 91 S N -0.229 115.568 115.700 0.161 0.000 2.368 91 S HA -0.138 4.333 4.470 0.001 0.000 0.224 91 S C 2.371 177.055 174.600 0.140 0.000 1.029 91 S CA 0.962 59.236 58.200 0.123 0.000 0.988 91 S CB -0.694 62.472 63.200 -0.056 0.000 0.838 91 S HN 0.355 nan 8.310 nan 0.000 0.462 92 A N 0.546 123.399 122.820 0.054 0.000 1.877 92 A HA -0.186 4.135 4.320 0.001 0.000 0.216 92 A C 2.450 180.039 177.584 0.008 0.000 1.186 92 A CA 1.659 53.718 52.037 0.038 0.000 0.620 92 A CB -1.491 17.514 19.000 0.008 0.000 0.822 92 A HN 0.641 nan 8.150 nan 0.000 0.443 93 C N -1.087 118.174 119.300 -0.064 0.000 2.393 93 C HA -0.177 4.284 4.460 0.001 0.000 0.276 93 C C 2.379 177.175 174.990 -0.323 0.000 1.215 93 C CA 1.469 60.341 59.018 -0.244 0.000 1.743 93 C CB -1.700 25.816 27.740 -0.373 0.000 2.044 93 C HN 0.562 nan 8.230 nan 0.000 0.464 94 F N 0.877 120.872 119.950 0.075 0.000 2.604 94 F HA 0.060 4.588 4.527 0.001 0.000 0.298 94 F C 2.793 178.562 175.800 -0.052 0.000 1.131 94 F CA 1.284 59.282 58.000 -0.003 0.000 1.457 94 F CB -0.760 38.229 39.000 -0.018 0.000 1.095 94 F HN 0.265 nan 8.300 nan 0.000 0.574 95 S N 0.243 116.029 115.700 0.143 0.000 2.377 95 S HA -0.073 4.398 4.470 0.001 0.000 0.223 95 S C 2.131 176.781 174.600 0.084 0.000 1.030 95 S CA 0.916 59.236 58.200 0.200 0.000 0.970 95 S CB -0.284 63.115 63.200 0.332 0.000 0.830 95 S HN 0.304 nan 8.310 nan 0.000 0.473 96 I N 1.523 122.104 120.570 0.019 0.000 2.315 96 I HA -0.148 4.022 4.170 0.001 0.000 0.248 96 I C 2.603 178.661 176.117 -0.098 0.000 1.117 96 I CA 1.404 62.685 61.300 -0.032 0.000 1.404 96 I CB -0.315 37.638 38.000 -0.078 0.000 1.071 96 I HN 0.291 nan 8.210 nan 0.000 0.419 97 R N 1.955 122.372 120.500 -0.139 0.000 2.091 97 R HA -0.175 4.166 4.340 0.001 0.000 0.238 97 R C 2.208 178.393 176.300 -0.191 0.000 1.136 97 R CA 1.951 57.960 56.100 -0.152 0.000 0.959 97 R CB -0.672 29.599 30.300 -0.048 0.000 0.856 97 R HN 0.295 nan 8.270 nan 0.000 0.437 98 A N 0.751 123.397 122.820 -0.291 0.000 1.883 98 A HA -0.071 4.249 4.320 0.001 0.000 0.217 98 A C 2.527 180.023 177.584 -0.147 0.000 1.186 98 A CA 1.953 53.692 52.037 -0.497 0.000 0.624 98 A CB -1.299 16.908 19.000 -1.320 0.000 0.822 98 A HN 0.591 nan 8.150 nan 0.000 0.444 99 A N -0.233 122.539 122.820 -0.080 0.000 1.908 99 A HA -0.123 4.197 4.320 0.001 0.000 0.218 99 A C 2.161 179.861 177.584 0.193 0.000 1.181 99 A CA 1.652 53.819 52.037 0.218 0.000 0.627 99 A CB -0.733 18.381 19.000 0.190 0.000 0.818 99 A HN 0.502 nan 8.150 nan 0.000 0.445 100 L N -1.000 120.264 121.223 0.070 0.000 2.127 100 L HA -0.260 4.080 4.340 0.001 0.000 0.211 100 L C 2.787 179.701 176.870 0.073 0.000 1.089 100 L CA 1.621 56.527 54.840 0.111 0.000 0.757 100 L CB -0.469 41.617 42.059 0.045 0.000 0.899 100 L HN 0.478 nan 8.230 nan 0.000 0.434 101 Q N 0.106 119.829 119.800 -0.128 0.000 2.181 101 Q HA -0.176 4.164 4.340 0.001 0.000 0.205 101 Q C 0.988 176.727 176.000 -0.436 0.000 0.980 101 Q CA 1.758 57.334 55.803 -0.378 0.000 0.862 101 Q CB 0.032 28.312 28.738 -0.765 0.000 0.905 101 Q HN 0.432 nan 8.270 nan 0.000 0.429 102 F N -0.583 119.309 119.950 -0.098 0.000 2.735 102 F HA 0.360 4.888 4.527 0.001 0.000 0.304 102 F C -0.243 175.530 175.800 -0.045 0.000 1.119 102 F CA -0.465 57.433 58.000 -0.171 0.000 1.280 102 F CB 0.210 38.964 39.000 -0.410 0.000 0.994 102 F HN -0.306 nan 8.300 nan 0.000 0.520 103 T N 0.489 115.140 114.554 0.161 0.000 2.799 103 T HA 0.095 4.445 4.350 0.001 0.000 0.286 103 T C -0.228 174.435 174.700 -0.062 0.000 0.973 103 T CA -0.510 61.668 62.100 0.129 0.000 1.035 103 T CB 1.439 70.466 68.868 0.265 0.000 0.932 103 T HN -0.003 nan 8.240 nan 0.000 0.469 104 D N 3.401 123.733 120.400 -0.114 0.000 2.390 104 D HA 0.101 4.741 4.640 0.001 0.000 0.249 104 D C -1.503 174.490 176.300 -0.512 0.000 1.144 104 D CA -2.005 51.840 54.000 -0.259 0.000 0.880 104 D CB 1.689 42.401 40.800 -0.147 0.000 1.182 104 D HN 0.131 nan 8.370 nan 0.000 0.451 105 P HA -0.099 nan 4.420 nan 0.000 0.223 105 P C 0.712 177.642 177.300 -0.615 0.000 1.144 105 P CA 0.948 63.240 63.100 -1.346 0.000 0.783 105 P CB 0.288 31.101 31.700 -1.478 0.000 0.771 106 K N -0.807 119.398 120.400 -0.326 0.000 2.444 106 K HA 0.050 4.371 4.320 0.001 0.000 0.193 106 K C 0.401 176.957 176.600 -0.074 0.000 1.024 106 K CA 0.237 56.440 56.287 -0.139 0.000 1.077 106 K CB -0.384 32.067 32.500 -0.082 0.000 0.833 106 K HN 0.210 nan 8.250 nan 0.000 0.517 107 D N 0.839 121.194 120.400 -0.075 0.000 2.302 107 D HA 0.033 4.674 4.640 0.001 0.000 0.248 107 D C 0.912 177.243 176.300 0.052 0.000 1.094 107 D CA -0.035 53.968 54.000 0.004 0.000 0.897 107 D CB 1.346 42.162 40.800 0.026 0.000 1.200 107 D HN -0.000 nan 8.370 nan 0.000 0.429 108 S N 2.690 118.419 115.700 0.048 0.000 2.453 108 S HA -0.099 4.371 4.470 0.001 0.000 0.231 108 S C 1.265 175.906 174.600 0.069 0.000 1.005 108 S CA 0.364 58.597 58.200 0.054 0.000 0.949 108 S CB -0.094 63.130 63.200 0.039 0.000 0.774 108 S HN 0.581 nan 8.310 nan 0.000 0.510 109 E N 0.696 120.943 120.200 0.078 0.000 2.274 109 E HA 0.073 4.423 4.350 0.001 0.000 0.194 109 E C 0.577 177.236 176.600 0.099 0.000 0.996 109 E CA -0.014 56.433 56.400 0.078 0.000 0.840 109 E CB -0.213 29.536 29.700 0.082 0.000 0.772 109 E HN 0.604 nan 8.360 nan 0.000 0.491 113 N N 0.828 119.501 118.700 -0.045 0.000 2.244 113 N HA -0.059 4.681 4.740 0.001 0.000 0.183 113 N C 1.409 176.849 175.510 -0.117 0.000 1.016 113 N CA 0.958 53.969 53.050 -0.065 0.000 0.866 113 N CB -0.103 38.362 38.487 -0.035 0.000 0.980 113 N HN 0.079 nan 8.380 nan 0.000 0.430 114 F N 1.940 121.705 119.950 -0.309 0.000 2.186 114 F HA -0.042 4.486 4.527 0.001 0.000 0.299 114 F C 2.250 177.936 175.800 -0.190 0.000 1.090 114 F CA 0.981 58.790 58.000 -0.318 0.000 1.307 114 F CB 0.257 38.959 39.000 -0.495 0.000 1.019 114 F HN -0.096 nan 8.300 nan 0.000 0.489 115 R N 0.506 121.057 120.500 0.085 0.000 2.075 115 R HA -0.064 4.276 4.340 0.001 0.000 0.232 115 R C 1.404 177.680 176.300 -0.040 0.000 1.126 115 R CA 0.517 56.641 56.100 0.039 0.000 0.963 115 R CB -0.822 29.493 30.300 0.024 0.000 0.858 115 R HN 0.278 nan 8.270 nan 0.000 0.435 119 K N 1.314 121.667 120.400 -0.079 0.000 2.063 119 K HA -0.049 4.271 4.320 0.001 0.000 0.208 119 K C 2.111 178.582 176.600 -0.216 0.000 1.048 119 K CA 1.242 57.458 56.287 -0.119 0.000 0.928 119 K CB 0.009 32.442 32.500 -0.111 0.000 0.713 119 K HN 0.101 nan 8.250 nan 0.000 0.442 120 L N 0.174 121.269 121.223 -0.213 0.000 2.093 120 L HA -0.085 4.255 4.340 0.001 0.000 0.208 120 L C 1.634 178.284 176.870 -0.366 0.000 1.085 120 L CA 0.315 54.970 54.840 -0.309 0.000 0.755 120 L CB -0.403 41.554 42.059 -0.170 0.000 0.904 120 L HN 0.074 nan 8.230 nan 0.000 0.435 124 A N 0.346 122.666 122.820 -0.833 0.000 1.873 124 A HA -0.075 4.246 4.320 0.001 0.000 0.215 124 A C 2.042 179.105 177.584 -0.868 0.000 1.186 124 A CA 2.091 53.530 52.037 -0.997 0.000 0.616 124 A CB -0.525 17.230 19.000 -2.075 0.000 0.823 124 A HN 0.110 nan 8.150 nan 0.000 0.442 125 V N 0.749 120.146 119.914 -0.863 0.000 2.407 125 V HA -0.240 3.881 4.120 0.001 0.000 0.248 125 V C 2.104 178.011 176.094 -0.312 0.000 1.055 125 V CA 2.276 64.252 62.300 -0.540 0.000 1.049 125 V CB -0.859 30.611 31.823 -0.588 0.000 0.662 125 V HN 0.488 nan 8.190 nan 0.000 0.455 126 D N 0.470 120.687 120.400 -0.305 0.000 2.149 126 D HA -0.150 4.491 4.640 0.001 0.000 0.198 126 D C 1.694 177.917 176.300 -0.127 0.000 0.990 126 D CA 1.464 55.351 54.000 -0.189 0.000 0.839 126 D CB -0.369 40.315 40.800 -0.192 0.000 0.948 126 D HN 0.514 nan 8.370 nan 0.000 0.460 127 N N -0.725 117.893 118.700 -0.136 0.000 2.270 127 N HA 0.027 4.767 4.740 0.001 0.000 0.198 127 N C -0.036 175.460 175.510 -0.023 0.000 1.117 127 N CA -0.146 52.873 53.050 -0.051 0.000 0.845 127 N CB 0.633 39.121 38.487 0.002 0.000 0.980 127 N HN 0.022 nan 8.380 nan 0.000 0.486 128 S N -0.662 115.010 115.700 -0.047 0.000 2.747 128 S HA 0.327 4.798 4.470 0.001 0.000 0.300 128 S C 0.518 175.145 174.600 0.045 0.000 1.121 128 S CA -0.764 57.457 58.200 0.035 0.000 0.995 128 S CB 2.028 65.269 63.200 0.068 0.000 1.113 128 S HN 0.017 nan 8.310 nan 0.000 0.547 129 K N 0.058 120.520 120.400 0.103 0.000 2.446 129 K HA 0.279 4.600 4.320 0.001 0.000 0.203 129 K C -0.432 176.252 176.600 0.141 0.000 1.027 129 K CA -0.266 56.089 56.287 0.114 0.000 1.166 129 K CB -0.114 32.469 32.500 0.139 0.000 0.869 129 K HN 0.554 nan 8.250 nan 0.000 0.504 130 I N 2.495 123.126 120.570 0.101 0.000 2.371 130 I HA 0.170 4.341 4.170 0.001 0.000 0.290 130 I C -2.002 174.052 176.117 -0.104 0.000 1.028 130 I CA -3.060 58.252 61.300 0.020 0.000 1.345 130 I CB 0.860 38.883 38.000 0.038 0.000 1.407 130 I HN -0.081 nan 8.210 nan 0.000 0.501 131 P HA 0.165 nan 4.420 nan 0.000 0.258 131 P C 0.282 177.456 177.300 -0.211 0.000 1.559 131 P CA -0.121 62.869 63.100 -0.183 0.000 0.855 131 P CB 0.018 31.610 31.700 -0.181 0.000 1.594 132 L N 0.374 121.475 121.223 -0.203 0.000 2.453 132 L HA 0.166 4.506 4.340 0.001 0.000 0.272 132 L C 0.087 176.929 176.870 -0.045 0.000 1.182 132 L CA 0.333 55.098 54.840 -0.124 0.000 0.858 132 L CB 0.372 42.348 42.059 -0.139 0.000 1.120 132 L HN -0.051 nan 8.230 nan 0.000 0.474 133 K N 3.098 123.532 120.400 0.057 0.000 2.375 133 K HA 0.329 4.650 4.320 0.001 0.000 0.249 133 K C -0.942 175.809 176.600 0.252 0.000 0.942 133 K CA -0.686 55.670 56.287 0.116 0.000 0.806 133 K CB 1.996 34.562 32.500 0.110 0.000 1.227 133 K HN 0.581 nan 8.250 nan 0.000 0.430 134 S N 2.417 118.271 115.700 0.256 0.000 2.564 134 S HA 0.445 4.916 4.470 0.001 0.000 0.278 134 S C -0.034 174.657 174.600 0.151 0.000 1.333 134 S CA -0.628 57.735 58.200 0.271 0.000 1.048 134 S CB -0.065 63.252 63.200 0.195 0.000 0.900 134 S HN 0.524 nan 8.310 nan 0.000 0.505 135 I N 0.608 121.216 120.570 0.063 0.000 3.174 135 I HA 0.757 4.928 4.170 0.001 0.000 0.313 135 I C -1.327 174.720 176.117 -0.117 0.000 1.155 135 I CA -1.097 60.220 61.300 0.029 0.000 0.977 135 I CB 2.344 40.378 38.000 0.056 0.000 1.248 135 I HN 0.493 nan 8.210 nan 0.000 0.453 136 E N 2.348 122.463 120.200 -0.143 0.000 2.241 136 E HA 0.507 4.857 4.350 0.001 0.000 0.263 136 E C -1.516 174.859 176.600 -0.375 0.000 0.882 136 E CA -0.772 55.503 56.400 -0.208 0.000 0.769 136 E CB 2.856 32.500 29.700 -0.094 0.000 1.185 136 E HN 0.425 nan 8.360 nan 0.000 0.415 137 V N 4.430 124.046 119.914 -0.498 0.000 2.383 137 V HA 0.309 4.429 4.120 0.001 0.000 0.275 137 V C -2.217 173.732 176.094 -0.243 0.000 1.036 137 V CA -2.177 59.734 62.300 -0.649 0.000 0.889 137 V CB 1.024 32.430 31.823 -0.694 0.000 0.985 137 V HN 0.548 nan 8.190 nan 0.000 0.459 138 P HA 0.324 nan 4.420 nan 0.000 0.271 138 P C -1.001 176.385 177.300 0.143 0.000 1.220 138 P CA 0.070 63.191 63.100 0.034 0.000 0.768 138 P CB 0.183 31.937 31.700 0.090 0.000 0.848 139 F N 1.844 121.751 119.950 -0.071 0.000 2.639 139 F HA 0.193 4.720 4.527 0.001 0.000 0.326 139 F C -0.036 175.725 175.800 -0.064 0.000 1.150 139 F CA -0.531 57.430 58.000 -0.065 0.000 1.057 139 F CB 1.342 40.287 39.000 -0.092 0.000 1.300 139 F HN 0.447 nan 8.300 nan 0.000 0.486 140 E N 4.305 124.030 120.200 -0.791 0.000 2.360 140 E HA -0.240 4.111 4.350 0.001 0.000 0.238 140 E C 1.074 177.506 176.600 -0.281 0.000 1.186 140 E CA 1.142 57.163 56.400 -0.631 0.000 0.719 140 E CB -1.209 28.020 29.700 -0.785 0.000 1.236 140 E HN 1.434 nan 8.360 nan 0.000 0.386 141 G N -0.627 108.064 108.800 -0.182 0.000 2.458 141 G HA2 -0.386 3.575 3.960 0.001 0.000 0.237 141 G HA3 -0.386 3.575 3.960 0.001 0.000 0.237 141 G C 0.407 175.264 174.900 -0.071 0.000 1.113 141 G CA 0.893 45.931 45.100 -0.105 0.000 0.655 141 G HN 0.375 nan 8.290 nan 0.000 0.513 142 E N -0.375 119.781 120.200 -0.072 0.000 2.790 142 E HA 0.801 5.152 4.350 0.001 0.000 0.256 142 E C 0.269 176.856 176.600 -0.022 0.000 1.246 142 E CA -0.511 55.861 56.400 -0.046 0.000 1.041 142 E CB 0.659 30.324 29.700 -0.057 0.000 1.272 142 E HN 0.321 nan 8.360 nan 0.000 0.603 143 L N 1.451 122.651 121.223 -0.039 0.000 2.356 143 L HA 0.414 4.755 4.340 0.001 0.000 0.277 143 L C -1.032 175.784 176.870 -0.090 0.000 0.996 143 L CA -0.605 54.200 54.840 -0.057 0.000 0.822 143 L CB 0.923 42.945 42.059 -0.061 0.000 1.256 143 L HN 0.242 nan 8.230 nan 0.000 0.413 144 L N 4.775 125.924 121.223 -0.123 0.000 2.292 144 L HA 0.461 4.801 4.340 0.001 0.000 0.284 144 L C -2.208 174.536 176.870 -0.211 0.000 1.065 144 L CA -1.863 52.876 54.840 -0.168 0.000 0.806 144 L CB 0.704 42.640 42.059 -0.206 0.000 1.175 144 L HN 0.293 nan 8.230 nan 0.000 0.431 145 P HA 0.390 nan 4.420 nan 0.000 0.279 145 P C -0.264 176.859 177.300 -0.295 0.000 1.239 145 P CA -0.197 62.764 63.100 -0.231 0.000 0.789 145 P CB 1.486 33.065 31.700 -0.202 0.000 0.933 146 G N 0.850 109.436 108.800 -0.358 0.000 2.623 146 G HA2 0.565 4.525 3.960 0.001 0.000 0.290 146 G HA3 0.565 4.525 3.960 0.001 0.000 0.290 146 G C -2.185 172.489 174.900 -0.376 0.000 1.437 146 G CA -0.538 44.344 45.100 -0.363 0.000 0.798 146 G HN 0.343 nan 8.290 nan 0.000 0.488 147 Y N -0.556 119.738 120.300 -0.011 0.000 2.509 147 Y HA 0.713 5.263 4.550 0.001 0.000 0.341 147 Y C 0.483 176.439 175.900 0.093 0.000 1.038 147 Y CA -0.725 57.405 58.100 0.050 0.000 1.089 147 Y CB 2.727 41.234 38.460 0.079 0.000 1.241 147 Y HN 0.812 nan 8.280 nan 0.000 0.468 148 A N 2.714 125.719 122.820 0.308 0.000 2.455 148 A HA 0.733 5.053 4.320 0.001 0.000 0.300 148 A C -1.862 175.833 177.584 0.184 0.000 1.040 148 A CA -0.601 51.585 52.037 0.249 0.000 0.697 148 A CB 1.290 20.470 19.000 0.301 0.000 1.265 148 A HN 0.755 nan 8.150 nan 0.000 0.407 149 I N 2.353 123.020 120.570 0.161 0.000 2.478 149 I HA 0.762 4.932 4.170 0.001 0.000 0.287 149 I C -1.766 174.445 176.117 0.156 0.000 1.042 149 I CA -0.788 60.523 61.300 0.017 0.000 1.067 149 I CB 0.874 38.727 38.000 -0.244 0.000 1.233 149 I HN 0.542 nan 8.210 nan 0.000 0.431 150 I N 6.893 127.549 120.570 0.143 0.000 2.571 150 I HA 0.245 4.415 4.170 0.001 0.000 0.286 150 I C -0.189 176.102 176.117 0.290 0.000 1.134 150 I CA -0.591 60.885 61.300 0.293 0.000 1.052 150 I CB 2.315 40.472 38.000 0.262 0.000 1.237 150 I HN 0.644 nan 8.210 nan 0.000 0.435 151 S N 4.825 120.782 115.700 0.428 0.000 2.548 151 S HA 0.233 4.703 4.470 0.001 0.000 0.277 151 S C 0.806 175.525 174.600 0.199 0.000 1.315 151 S CA -0.410 57.999 58.200 0.349 0.000 1.050 151 S CB 1.146 64.554 63.200 0.347 0.000 0.918 151 S HN 0.632 nan 8.310 nan 0.000 0.497 152 E N 2.074 122.364 120.200 0.150 0.000 2.285 152 E HA -0.097 4.253 4.350 0.001 0.000 0.194 152 E C 0.751 177.395 176.600 0.074 0.000 0.997 152 E CA 1.041 57.499 56.400 0.097 0.000 0.845 152 E CB -0.097 29.650 29.700 0.078 0.000 0.782 152 E HN 0.952 nan 8.360 nan 0.000 0.491 153 D N 0.514 120.962 120.400 0.080 0.000 2.417 153 D HA 0.054 4.694 4.640 0.001 0.000 0.207 153 D C 0.286 176.609 176.300 0.040 0.000 1.075 153 D CA 0.051 54.082 54.000 0.052 0.000 0.851 153 D CB 0.419 41.249 40.800 0.050 0.000 0.976 153 D HN -0.060 nan 8.370 nan 0.000 0.505 154 K N 0.712 121.142 120.400 0.051 0.000 2.397 154 K HA 0.570 4.891 4.320 0.001 0.000 0.253 154 K C -1.066 175.556 176.600 0.036 0.000 0.932 154 K CA -0.744 55.560 56.287 0.028 0.000 0.795 154 K CB 2.714 35.220 32.500 0.010 0.000 1.159 154 K HN -0.035 nan 8.250 nan 0.000 0.424 155 A N 3.987 126.815 122.820 0.014 0.000 2.544 155 A HA 0.104 4.424 4.320 0.001 0.000 0.301 155 A C -0.333 177.255 177.584 0.008 0.000 1.368 155 A CA -0.072 51.974 52.037 0.014 0.000 1.045 155 A CB -0.110 18.885 19.000 -0.008 0.000 1.129 155 A HN 0.646 nan 8.150 nan 0.000 0.540 156 Q N 1.544 121.370 119.800 0.043 0.000 2.248 156 Q HA 0.309 4.649 4.340 0.001 0.000 0.263 156 Q C -1.006 175.034 176.000 0.068 0.000 1.007 156 Q CA -1.161 54.654 55.803 0.021 0.000 0.877 156 Q CB 1.339 30.101 28.738 0.040 0.000 1.315 156 Q HN 0.638 nan 8.270 nan 0.000 0.454 157 D N 1.529 121.945 120.400 0.026 0.000 2.399 157 D HA 0.115 4.755 4.640 0.001 0.000 0.241 157 D C -0.451 176.078 176.300 0.381 0.000 1.133 157 D CA 0.461 54.546 54.000 0.142 0.000 0.890 157 D CB 0.799 41.692 40.800 0.155 0.000 1.201 157 D HN 0.300 nan 8.370 nan 0.000 0.432 158 T N 1.288 116.089 114.554 0.411 0.000 2.895 158 T HA 0.488 4.839 4.350 0.001 0.000 0.283 158 T C -0.341 174.628 174.700 0.449 0.000 1.014 158 T CA -0.657 61.701 62.100 0.429 0.000 1.037 158 T CB 1.202 70.292 68.868 0.370 0.000 1.006 158 T HN 0.120 nan 8.240 nan 0.000 0.468 159 L N 3.790 125.231 121.223 0.364 0.000 2.376 159 L HA 0.633 4.974 4.340 0.001 0.000 0.275 159 L C -1.299 175.695 176.870 0.206 0.000 0.987 159 L CA -0.580 54.423 54.840 0.271 0.000 0.828 159 L CB 0.820 43.007 42.059 0.213 0.000 1.249 159 L HN 0.622 nan 8.230 nan 0.000 0.409 160 I N 5.616 126.294 120.570 0.180 0.000 2.377 160 I HA 0.476 4.646 4.170 0.001 0.000 0.293 160 I C -0.646 175.573 176.117 0.170 0.000 0.987 160 I CA -0.986 60.401 61.300 0.145 0.000 1.185 160 I CB 1.811 39.881 38.000 0.117 0.000 1.341 160 I HN 0.258 nan 8.210 nan 0.000 0.455 161 V N 6.933 126.954 119.914 0.178 0.000 2.459 161 V HA 0.458 4.578 4.120 0.001 0.000 0.295 161 V C -0.085 176.142 176.094 0.221 0.000 1.029 161 V CA -0.659 61.782 62.300 0.233 0.000 0.874 161 V CB 2.003 33.978 31.823 0.254 0.000 0.985 161 V HN 0.427 nan 8.190 nan 0.000 0.438 162 V N 3.572 123.650 119.914 0.273 0.000 2.588 162 V HA 0.777 4.898 4.120 0.001 0.000 0.304 162 V C 0.689 177.003 176.094 0.368 0.000 1.042 162 V CA -0.165 62.297 62.300 0.270 0.000 0.877 162 V CB 1.685 33.662 31.823 0.257 0.000 0.996 162 V HN 0.969 nan 8.190 nan 0.000 0.425 163 G N 2.274 111.277 108.800 0.340 0.000 2.532 163 G HA2 0.698 4.659 3.960 0.001 0.000 0.291 163 G HA3 0.698 4.659 3.960 0.001 0.000 0.291 163 G C 0.397 175.540 174.900 0.405 0.000 1.349 163 G CA 0.154 45.469 45.100 0.358 0.000 1.038 163 G HN 0.988 nan 8.290 nan 0.000 0.518 164 G N -1.532 107.481 108.800 0.355 0.000 3.310 164 G HA2 0.437 4.398 3.960 0.001 0.000 0.176 164 G HA3 0.437 4.398 3.960 0.001 0.000 0.176 164 G C 0.989 176.158 174.900 0.449 0.000 1.307 164 G CA 0.526 45.819 45.100 0.322 0.000 0.935 164 G HN 1.099 nan 8.290 nan 0.000 0.628 165 G N -1.083 107.947 108.800 0.384 0.000 3.088 165 G HA2 0.242 4.202 3.960 0.001 0.000 0.217 165 G HA3 0.242 4.202 3.960 0.001 0.000 0.217 165 G C 0.209 175.488 174.900 0.630 0.000 1.159 165 G CA 0.243 45.693 45.100 0.584 0.000 0.760 165 G HN 0.350 nan 8.290 nan 0.000 0.550 166 D N 1.020 121.723 120.400 0.504 0.000 2.804 166 D HA 0.172 4.812 4.640 0.001 0.000 0.308 166 D C 0.088 176.702 176.300 0.524 0.000 1.371 166 D CA 0.158 54.468 54.000 0.517 0.000 0.823 166 D CB 0.931 42.060 40.800 0.548 0.000 1.126 166 D HN 0.323 nan 8.370 nan 0.000 0.467 167 T N -2.147 112.669 114.554 0.436 0.000 2.900 167 T HA 0.651 5.001 4.350 0.001 0.000 0.303 167 T C 0.019 174.902 174.700 0.305 0.000 1.142 167 T CA -0.692 61.636 62.100 0.380 0.000 1.007 167 T CB 2.337 71.395 68.868 0.318 0.000 1.156 167 T HN -0.056 nan 8.240 nan 0.000 0.490 168 S N 1.040 116.891 115.700 0.252 0.000 2.759 168 S HA 0.480 4.951 4.470 0.001 0.000 0.310 168 S C 1.501 176.158 174.600 0.096 0.000 1.123 168 S CA -1.086 57.227 58.200 0.189 0.000 0.959 168 S CB 1.588 64.929 63.200 0.234 0.000 1.172 168 S HN 1.052 nan 8.310 nan 0.000 0.539 169 R N 0.482 120.983 120.500 0.002 0.000 2.139 169 R HA -0.169 4.172 4.340 0.001 0.000 0.243 169 R C 1.107 177.441 176.300 0.057 0.000 1.145 169 R CA 1.923 57.997 56.100 -0.043 0.000 0.976 169 R CB -0.971 29.125 30.300 -0.340 0.000 0.866 169 R HN 0.665 nan 8.270 nan 0.000 0.449 170 E N 1.312 121.502 120.200 -0.017 0.000 2.118 170 E HA -0.156 4.195 4.350 0.001 0.000 0.195 170 E C 1.698 178.474 176.600 0.294 0.000 0.992 170 E CA 1.730 58.104 56.400 -0.043 0.000 0.804 170 E CB -0.182 29.432 29.700 -0.143 0.000 0.741 170 E HN 0.423 nan 8.360 nan 0.000 0.458 171 D N 0.085 120.597 120.400 0.186 0.000 2.117 171 D HA -0.111 4.530 4.640 0.001 0.000 0.198 171 D C 1.953 177.929 176.300 -0.541 0.000 0.982 171 D CA 0.756 54.685 54.000 -0.118 0.000 0.828 171 D CB -0.086 40.807 40.800 0.156 0.000 0.967 171 D HN 0.218 nan 8.370 nan 0.000 0.464 172 L N 0.175 121.312 121.223 -0.143 0.000 2.265 172 L HA -0.148 4.193 4.340 0.001 0.000 0.215 172 L C 2.355 179.186 176.870 -0.065 0.000 1.117 172 L CA 0.422 55.201 54.840 -0.100 0.000 0.782 172 L CB -0.442 41.661 42.059 0.075 0.000 0.914 172 L HN -0.041 nan 8.230 nan 0.000 0.441 173 F N 1.093 120.984 119.950 -0.098 0.000 2.051 173 F HA -0.166 4.361 4.527 0.001 0.000 0.296 173 F C 1.672 177.471 175.800 -0.001 0.000 1.122 173 F CA 0.520 58.565 58.000 0.075 0.000 1.201 173 F CB -0.487 38.707 39.000 0.324 0.000 0.978 173 F HN 0.063 nan 8.300 nan 0.000 0.472 177 G N -0.468 108.350 108.800 0.030 0.000 2.446 177 G HA2 -0.340 3.620 3.960 0.001 0.000 0.217 177 G HA3 -0.340 3.620 3.960 0.001 0.000 0.217 177 G C 1.392 176.362 174.900 0.117 0.000 1.168 177 G CA 1.399 46.577 45.100 0.129 0.000 0.771 177 G HN 0.383 nan 8.290 nan 0.000 0.551 178 Y N 1.880 121.964 120.300 -0.361 0.000 2.089 178 Y HA -0.127 4.424 4.550 0.001 0.000 0.282 178 Y C 3.109 178.936 175.900 -0.122 0.000 1.139 178 Y CA 1.361 59.216 58.100 -0.409 0.000 1.123 178 Y CB -0.970 36.913 38.460 -0.961 0.000 0.980 178 Y HN 0.253 nan 8.280 nan 0.000 0.493 179 S N -0.173 115.352 115.700 -0.292 0.000 2.387 179 S HA -0.182 4.288 4.470 0.001 0.000 0.230 179 S C 2.319 176.741 174.600 -0.297 0.000 1.035 179 S CA 1.662 59.644 58.200 -0.363 0.000 1.014 179 S CB -1.155 61.673 63.200 -0.620 0.000 0.836 179 S HN 0.710 nan 8.310 nan 0.000 0.466 180 G N 0.606 109.370 108.800 -0.061 0.000 2.418 180 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 180 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 180 G C 1.360 176.331 174.900 0.119 0.000 1.158 180 G CA 0.834 45.920 45.100 -0.022 0.000 0.771 180 G HN 0.708 nan 8.290 nan 0.000 0.545 181 W N 1.397 122.717 121.300 0.034 0.000 2.358 181 W HA -0.026 4.634 4.660 0.001 0.000 0.303 181 W C 1.928 178.433 176.519 -0.023 0.000 1.208 181 W CA 1.356 58.748 57.345 0.079 0.000 1.274 181 W CB -0.045 29.505 29.460 0.150 0.000 1.138 181 W HN 0.340 nan 8.180 nan 0.000 0.515 182 E N -0.745 119.320 120.200 -0.225 0.000 2.333 182 E HA -0.217 4.133 4.350 0.001 0.000 0.198 182 E C 0.815 177.108 176.600 -0.512 0.000 1.007 182 E CA 1.016 57.148 56.400 -0.447 0.000 0.845 182 E CB -0.212 29.209 29.700 -0.467 0.000 0.766 182 E HN 0.381 nan 8.360 nan 0.000 0.507 183 H N -0.100 118.725 119.070 -0.410 0.000 2.505 183 H HA 0.113 4.670 4.556 0.001 0.000 0.289 183 H C -0.555 174.660 175.328 -0.189 0.000 1.052 183 H CA -0.073 55.797 56.048 -0.297 0.000 1.156 183 H CB 0.350 29.833 29.762 -0.465 0.000 1.507 183 H HN 0.039 nan 8.280 nan 0.000 0.548 184 D N -0.168 120.089 120.400 -0.239 0.000 2.800 184 D HA -0.233 4.407 4.640 0.001 0.000 0.232 184 D C -0.977 175.193 176.300 -0.216 0.000 1.137 184 D CA 0.701 54.516 54.000 -0.309 0.000 0.718 184 D CB -1.276 39.342 40.800 -0.303 0.000 1.084 184 D HN 0.429 nan 8.370 nan 0.000 0.432 185 Y N 0.172 120.485 120.300 0.023 0.000 2.387 185 Y HA 0.334 4.884 4.550 0.001 0.000 0.330 185 Y C 1.238 177.310 175.900 0.287 0.000 1.133 185 Y CA -0.921 57.287 58.100 0.180 0.000 1.152 185 Y CB 0.770 39.385 38.460 0.259 0.000 1.215 185 Y HN -0.199 nan 8.280 nan 0.000 0.466 186 N N 1.124 120.087 118.700 0.440 0.000 2.513 186 N HA 0.254 4.994 4.740 0.001 0.000 0.268 186 N C -1.148 174.601 175.510 0.399 0.000 1.180 186 N CA 0.014 53.330 53.050 0.443 0.000 0.948 186 N CB 1.046 39.775 38.487 0.402 0.000 1.083 186 N HN 0.297 nan 8.380 nan 0.000 0.455 187 V N 3.699 123.826 119.914 0.356 0.000 2.531 187 V HA 0.473 4.594 4.120 0.001 0.000 0.301 187 V C 0.162 176.376 176.094 0.201 0.000 1.034 187 V CA -0.634 61.839 62.300 0.288 0.000 0.865 187 V CB 1.505 33.531 31.823 0.337 0.000 0.995 187 V HN 0.437 nan 8.190 nan 0.000 0.424 191 D N 3.410 123.728 120.400 -0.135 0.000 2.280 191 D HA 0.575 5.216 4.640 0.001 0.000 0.243 191 D C -0.102 176.097 176.300 -0.169 0.000 1.129 191 D CA -0.019 53.917 54.000 -0.106 0.000 0.848 191 D CB 1.620 42.363 40.800 -0.095 0.000 1.107 191 D HN 0.392 nan 8.370 nan 0.000 0.471 192 L N 3.112 124.228 121.223 -0.177 0.000 2.468 192 L HA 0.330 4.671 4.340 0.001 0.000 0.254 192 L C -2.037 174.667 176.870 -0.276 0.000 1.171 192 L CA -1.904 52.767 54.840 -0.282 0.000 0.809 192 L CB -0.143 41.700 42.059 -0.360 0.000 1.155 192 L HN 0.068 nan 8.230 nan 0.000 0.473 193 P HA 0.052 nan 4.420 nan 0.000 0.265 193 P C 0.692 177.713 177.300 -0.464 0.000 1.193 193 P CA 0.892 63.815 63.100 -0.296 0.000 0.765 193 P CB 0.719 32.319 31.700 -0.166 0.000 0.823 194 G N 1.549 109.944 108.800 -0.675 0.000 2.258 194 G HA2 -0.199 3.761 3.960 0.001 0.000 0.233 194 G HA3 -0.199 3.761 3.960 0.001 0.000 0.233 194 G C -0.059 174.293 174.900 -0.913 0.000 1.006 194 G CA -0.323 43.968 45.100 -1.350 0.000 0.620 194 G HN 0.582 nan 8.290 nan 0.000 0.511 195 Q N -0.012 119.539 119.800 -0.415 0.000 2.257 195 Q HA 0.527 4.868 4.340 0.001 0.000 0.262 195 Q C 1.144 177.131 176.000 -0.023 0.000 0.997 195 Q CA -0.322 55.434 55.803 -0.079 0.000 0.873 195 Q CB 1.921 30.692 28.738 0.054 0.000 1.312 195 Q HN 1.364 nan 8.270 nan 0.000 0.450 196 G N 2.293 111.182 108.800 0.148 0.000 2.622 196 G HA2 -0.432 3.529 3.960 0.001 0.000 0.307 196 G HA3 -0.432 3.529 3.960 0.001 0.000 0.307 196 G C 0.267 175.169 174.900 0.003 0.000 1.226 196 G CA 0.881 46.114 45.100 0.221 0.000 0.997 196 G HN 0.740 nan 8.290 nan 0.000 0.551 197 K N 0.950 121.208 120.400 -0.237 0.000 2.372 197 K HA 0.363 4.684 4.320 0.001 0.000 0.200 197 K C 1.525 177.979 176.600 -0.244 0.000 1.022 197 K CA 0.541 56.600 56.287 -0.380 0.000 1.125 197 K CB 0.199 32.323 32.500 -0.627 0.000 0.855 197 K HN 0.280 nan 8.250 nan 0.000 0.524 198 N N 1.928 120.473 118.700 -0.258 0.000 2.149 198 N HA -0.074 4.667 4.740 0.001 0.000 0.188 198 N C -1.168 174.061 175.510 -0.469 0.000 1.019 198 N CA 0.996 53.857 53.050 -0.315 0.000 0.857 198 N CB -0.965 37.339 38.487 -0.304 0.000 0.997 198 N HN 0.229 nan 8.380 nan 0.000 0.426 199 P HA -0.033 nan 4.420 nan 0.000 0.220 199 P C 0.962 177.804 177.300 -0.764 0.000 1.148 199 P CA 0.949 63.450 63.100 -0.999 0.000 0.803 199 P CB -0.048 30.699 31.700 -1.589 0.000 0.782 200 N N -0.238 118.220 118.700 -0.403 0.000 2.453 200 N HA -0.156 4.585 4.740 0.001 0.000 0.183 200 N C 1.214 176.670 175.510 -0.091 0.000 1.041 200 N CA 0.812 53.862 53.050 0.000 0.000 0.900 200 N CB -0.232 38.365 38.487 0.184 0.000 0.961 200 N HN 0.267 nan 8.380 nan 0.000 0.443 201 Q N -2.410 117.267 119.800 -0.204 0.000 2.155 201 Q HA 0.362 4.703 4.340 0.001 0.000 0.220 201 Q C 0.641 176.501 176.000 -0.233 0.000 0.819 201 Q CA 0.149 55.850 55.803 -0.170 0.000 1.032 201 Q CB 0.428 29.085 28.738 -0.136 0.000 1.151 201 Q HN 0.053 nan 8.270 nan 0.000 0.487 202 G N 0.967 109.538 108.800 -0.382 0.000 2.141 202 G HA2 -0.208 3.753 3.960 0.001 0.000 0.231 202 G HA3 -0.208 3.753 3.960 0.001 0.000 0.231 202 G C -0.429 174.094 174.900 -0.628 0.000 0.984 202 G CA -0.174 44.655 45.100 -0.452 0.000 0.660 202 G HN 0.256 nan 8.290 nan 0.000 0.525 203 L N 2.423 123.260 121.223 -0.643 0.000 2.352 203 L HA 0.527 4.867 4.340 0.001 0.000 0.272 203 L C 0.670 177.175 176.870 -0.609 0.000 1.109 203 L CA -0.857 53.699 54.840 -0.474 0.000 0.952 203 L CB -0.187 41.700 42.059 -0.286 0.000 1.314 203 L HN 0.344 nan 8.230 nan 0.000 0.427 204 H N 1.336 120.252 119.070 -0.257 0.000 2.523 204 H HA 0.404 4.961 4.556 0.001 0.000 0.345 204 H C -0.245 174.907 175.328 -0.294 0.000 1.261 204 H CA -0.758 55.087 56.048 -0.337 0.000 1.343 204 H CB 0.675 30.321 29.762 -0.194 0.000 1.650 204 H HN 0.221 nan 8.280 nan 0.000 0.591 205 F N 1.187 121.066 119.950 -0.118 0.000 2.629 205 F HA -0.029 4.499 4.527 0.001 0.000 0.377 205 F C 0.757 176.539 175.800 -0.031 0.000 1.101 205 F CA 0.668 58.555 58.000 -0.189 0.000 1.301 205 F CB 0.270 38.966 39.000 -0.506 0.000 1.062 205 F HN 0.466 nan 8.300 nan 0.000 0.583 206 E N 1.328 121.645 120.200 0.194 0.000 2.263 206 E HA 0.275 4.626 4.350 0.001 0.000 0.264 206 E C 0.451 177.159 176.600 0.179 0.000 0.923 206 E CA -0.843 55.651 56.400 0.156 0.000 0.802 206 E CB 1.961 31.728 29.700 0.111 0.000 1.228 206 E HN 0.330 nan 8.360 nan 0.000 0.417 207 V N 0.090 120.097 119.914 0.155 0.000 2.392 207 V HA -0.159 3.962 4.120 0.001 0.000 0.249 207 V C 0.572 176.778 176.094 0.186 0.000 1.059 207 V CA 1.590 63.988 62.300 0.163 0.000 1.051 207 V CB -0.267 31.624 31.823 0.113 0.000 0.658 207 V HN 0.669 nan 8.190 nan 0.000 0.455 208 D N -1.437 119.042 120.400 0.131 0.000 2.696 208 D HA 0.523 5.164 4.640 0.001 0.000 0.251 208 D C 0.332 176.659 176.300 0.046 0.000 1.188 208 D CA 0.226 54.281 54.000 0.091 0.000 0.876 208 D CB 2.243 43.081 40.800 0.064 0.000 1.334 208 D HN 0.072 nan 8.370 nan 0.000 0.540 209 A N 4.391 127.216 122.820 0.009 0.000 2.251 209 A HA -0.012 4.309 4.320 0.001 0.000 0.209 209 A C 1.943 179.474 177.584 -0.088 0.000 1.187 209 A CA 0.113 52.091 52.037 -0.099 0.000 0.823 209 A CB -0.018 18.911 19.000 -0.118 0.000 0.846 209 A HN 0.469 nan 8.150 nan 0.000 0.486 210 R N 0.539 121.016 120.500 -0.038 0.000 2.073 210 R HA -0.142 4.198 4.340 0.001 0.000 0.234 210 R C 2.192 178.484 176.300 -0.013 0.000 1.134 210 R CA 1.752 57.834 56.100 -0.031 0.000 0.952 210 R CB -0.742 29.548 30.300 -0.016 0.000 0.850 210 R HN 0.440 nan 8.270 nan 0.000 0.433 211 A N 0.749 123.592 122.820 0.039 0.000 1.865 211 A HA -0.163 4.158 4.320 0.001 0.000 0.217 211 A C 2.435 180.040 177.584 0.035 0.000 1.191 211 A CA 2.346 54.470 52.037 0.145 0.000 0.623 211 A CB -0.969 18.216 19.000 0.308 0.000 0.826 211 A HN 0.493 nan 8.150 nan 0.000 0.444 212 A N -0.219 122.389 122.820 -0.353 0.000 1.883 212 A HA -0.125 4.196 4.320 0.001 0.000 0.217 212 A C 2.155 179.472 177.584 -0.445 0.000 1.186 212 A CA 1.685 53.125 52.037 -0.996 0.000 0.624 212 A CB -0.664 17.735 19.000 -1.003 0.000 0.822 212 A HN 0.530 nan 8.150 nan 0.000 0.444 213 I N -0.559 119.866 120.570 -0.241 0.000 2.252 213 I HA -0.190 3.980 4.170 0.001 0.000 0.245 213 I C 2.611 178.712 176.117 -0.028 0.000 1.102 213 I CA 1.366 62.599 61.300 -0.112 0.000 1.385 213 I CB -0.318 37.644 38.000 -0.063 0.000 1.064 213 I HN 0.220 nan 8.210 nan 0.000 0.414 214 S N 0.723 116.421 115.700 -0.003 0.000 2.383 214 S HA -0.122 4.349 4.470 0.001 0.000 0.227 214 S C 2.281 176.937 174.600 0.093 0.000 1.026 214 S CA 1.175 59.409 58.200 0.056 0.000 0.981 214 S CB -0.273 62.965 63.200 0.062 0.000 0.818 214 S HN 0.527 nan 8.310 nan 0.000 0.472 215 A N 1.744 124.612 122.820 0.079 0.000 1.873 215 A HA -0.149 4.171 4.320 0.001 0.000 0.218 215 A C 2.038 179.709 177.584 0.146 0.000 1.193 215 A CA 1.560 53.681 52.037 0.140 0.000 0.629 215 A CB -0.860 18.241 19.000 0.168 0.000 0.826 215 A HN 0.490 nan 8.150 nan 0.000 0.447 216 I N -0.520 120.085 120.570 0.058 0.000 2.151 216 I HA -0.301 3.870 4.170 0.001 0.000 0.243 216 I C 2.415 178.734 176.117 0.338 0.000 1.080 216 I CA 1.412 62.788 61.300 0.127 0.000 1.339 216 I CB -0.309 37.703 38.000 0.021 0.000 1.039 216 I HN 0.310 nan 8.210 nan 0.000 0.409 217 L N -0.066 121.305 121.223 0.245 0.000 2.093 217 L HA -0.209 4.132 4.340 0.001 0.000 0.208 217 L C 2.102 179.132 176.870 0.266 0.000 1.085 217 L CA 1.049 56.056 54.840 0.278 0.000 0.755 217 L CB -0.672 41.500 42.059 0.188 0.000 0.904 217 L HN 0.233 nan 8.230 nan 0.000 0.435 218 D N -0.723 119.815 120.400 0.229 0.000 2.149 218 D HA -0.260 4.381 4.640 0.001 0.000 0.198 218 D C 1.745 178.186 176.300 0.235 0.000 0.990 218 D CA 1.284 55.401 54.000 0.194 0.000 0.839 218 D CB -0.171 40.738 40.800 0.182 0.000 0.948 218 D HN 0.515 nan 8.370 nan 0.000 0.460 219 W N -0.010 121.359 121.300 0.115 0.000 2.737 219 W HA -0.003 4.657 4.660 0.001 0.000 0.262 219 W C -0.081 176.537 176.519 0.165 0.000 1.282 219 W CA -0.121 57.295 57.345 0.118 0.000 1.386 219 W CB 0.122 29.649 29.460 0.112 0.000 1.099 219 W HN -0.203 nan 8.180 nan 0.000 0.621 220 Y N 3.023 123.348 120.300 0.042 0.000 2.326 220 Y HA 0.372 4.922 4.550 0.001 0.000 0.337 220 Y C -0.519 175.290 175.900 -0.151 0.000 1.023 220 Y CA -0.946 57.043 58.100 -0.184 0.000 1.143 220 Y CB 0.684 39.255 38.460 0.185 0.000 1.183 220 Y HN -0.163 nan 8.280 nan 0.000 0.485 221 Q N 5.444 124.799 119.800 -0.743 0.000 2.421 221 Q HA 0.489 4.830 4.340 0.001 0.000 0.242 221 Q C -0.743 174.738 176.000 -0.865 0.000 1.024 221 Q CA -0.393 55.053 55.803 -0.595 0.000 0.891 221 Q CB 1.123 29.632 28.738 -0.381 0.000 1.222 221 Q HN 0.767 nan 8.270 nan 0.000 0.483 222 A N 5.046 127.434 122.820 -0.720 0.000 2.309 222 A HA 0.490 4.810 4.320 0.001 0.000 0.290 222 A C -1.431 176.020 177.584 -0.222 0.000 1.206 222 A CA -1.128 50.569 52.037 -0.568 0.000 0.850 222 A CB 0.376 19.287 19.000 -0.148 0.000 1.118 222 A HN 0.396 nan 8.150 nan 0.000 0.523 223 P HA -0.125 nan 4.420 nan 0.000 0.213 223 P C 0.991 178.268 177.300 -0.040 0.000 1.176 223 P CA 2.138 65.207 63.100 -0.053 0.000 0.919 223 P CB -0.098 31.610 31.700 0.014 0.000 0.791 224 T N -3.403 111.145 114.554 -0.010 0.000 2.952 224 T HA 0.286 4.636 4.350 0.001 0.000 0.286 224 T C 0.853 175.537 174.700 -0.027 0.000 1.024 224 T CA -0.682 61.398 62.100 -0.033 0.000 1.029 224 T CB 1.602 70.437 68.868 -0.055 0.000 1.094 224 T HN 0.003 nan 8.240 nan 0.000 0.515 225 E N -0.095 120.070 120.200 -0.058 0.000 2.435 225 E HA 0.052 4.402 4.350 0.001 0.000 0.195 225 E C 0.133 176.676 176.600 -0.096 0.000 1.029 225 E CA 0.230 56.602 56.400 -0.046 0.000 0.865 225 E CB 0.149 29.821 29.700 -0.047 0.000 0.833 225 E HN 0.507 nan 8.360 nan 0.000 0.510 226 K N 1.579 121.837 120.400 -0.236 0.000 2.167 226 K HA 0.189 4.509 4.320 0.001 0.000 0.275 226 K C -0.669 175.757 176.600 -0.290 0.000 1.103 226 K CA 0.258 56.181 56.287 -0.607 0.000 0.963 226 K CB 0.147 31.986 32.500 -1.103 0.000 1.243 226 K HN -0.013 nan 8.250 nan 0.000 0.407 227 I N 2.365 122.967 120.570 0.055 0.000 2.436 227 I HA 0.365 4.535 4.170 0.001 0.000 0.289 227 I C -0.250 176.174 176.117 0.511 0.000 1.010 227 I CA -0.662 60.830 61.300 0.319 0.000 1.098 227 I CB 1.963 40.113 38.000 0.249 0.000 1.266 227 I HN 0.445 nan 8.210 nan 0.000 0.434 228 A N 6.970 130.115 122.820 0.543 0.000 2.337 228 A HA 0.869 5.190 4.320 0.001 0.000 0.331 228 A C -0.979 176.776 177.584 0.286 0.000 1.137 228 A CA -0.586 51.693 52.037 0.402 0.000 0.807 228 A CB 1.392 20.544 19.000 0.254 0.000 1.250 228 A HN 0.731 nan 8.150 nan 0.000 0.468 229 I N 0.670 121.405 120.570 0.274 0.000 2.545 229 I HA 0.688 4.859 4.170 0.001 0.000 0.292 229 I C -0.216 176.056 176.117 0.258 0.000 1.040 229 I CA -0.596 60.850 61.300 0.243 0.000 1.068 229 I CB 1.882 40.009 38.000 0.211 0.000 1.251 229 I HN 0.745 nan 8.210 nan 0.000 0.424 230 A N 5.241 128.160 122.820 0.166 0.000 2.335 230 A HA 0.779 5.099 4.320 0.001 0.000 0.304 230 A C -0.471 177.086 177.584 -0.045 0.000 1.118 230 A CA -0.426 51.613 52.037 0.003 0.000 0.757 230 A CB 1.193 20.140 19.000 -0.089 0.000 1.188 230 A HN 0.818 nan 8.150 nan 0.000 0.460 231 G N 1.270 110.009 108.800 -0.102 0.000 2.417 231 G HA2 0.606 4.567 3.960 0.001 0.000 0.320 231 G HA3 0.606 4.567 3.960 0.001 0.000 0.320 231 G C -0.954 173.791 174.900 -0.258 0.000 1.204 231 G CA -0.361 44.730 45.100 -0.015 0.000 0.923 231 G HN 0.426 nan 8.290 nan 0.000 0.466 232 F N 2.012 122.027 119.950 0.107 0.000 2.443 232 F HA 0.616 5.144 4.527 0.001 0.000 0.335 232 F C 1.250 177.071 175.800 0.036 0.000 1.104 232 F CA 0.259 58.296 58.000 0.062 0.000 1.013 232 F CB 2.089 41.134 39.000 0.074 0.000 1.136 232 F HN 0.695 nan 8.300 nan 0.000 0.470 233 S N 2.332 118.120 115.700 0.146 0.000 4.114 233 S HA -0.305 4.165 4.470 0.001 0.000 0.618 233 S C 1.945 176.518 174.600 -0.045 0.000 1.937 233 S CA 1.432 59.648 58.200 0.026 0.000 4.228 233 S CB -1.579 61.642 63.200 0.036 0.000 0.216 233 S HN 1.284 nan 8.310 nan 0.000 0.528 234 G N 0.920 109.676 108.800 -0.072 0.000 2.507 234 G HA2 -0.031 3.929 3.960 0.001 0.000 0.221 234 G HA3 -0.031 3.929 3.960 0.001 0.000 0.221 234 G C 1.515 176.112 174.900 -0.505 0.000 1.119 234 G CA 1.352 46.283 45.100 -0.281 0.000 0.751 234 G HN 1.514 nan 8.290 nan 0.000 0.574 235 G N 0.287 109.025 108.800 -0.104 0.000 2.650 235 G HA2 0.201 4.161 3.960 0.001 0.000 0.214 235 G HA3 0.201 4.161 3.960 0.001 0.000 0.214 235 G C 1.585 176.537 174.900 0.086 0.000 1.136 235 G CA 1.028 46.187 45.100 0.099 0.000 0.789 235 G HN 0.561 nan 8.290 nan 0.000 0.536 236 G N -0.229 108.586 108.800 0.025 0.000 2.471 236 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 236 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 236 G C 1.425 176.426 174.900 0.168 0.000 1.125 236 G CA 0.987 46.146 45.100 0.098 0.000 0.775 236 G HN 0.459 nan 8.290 nan 0.000 0.548 237 Y N 0.441 120.656 120.300 -0.142 0.000 2.262 237 Y HA 0.196 4.747 4.550 0.001 0.000 0.295 237 Y C 2.283 178.176 175.900 -0.011 0.000 1.121 237 Y CA 0.334 58.358 58.100 -0.126 0.000 1.144 237 Y CB -0.151 38.138 38.460 -0.284 0.000 1.043 237 Y HN 0.104 nan 8.280 nan 0.000 0.528 238 F N 0.773 120.743 119.950 0.033 0.000 2.095 238 F HA -0.222 4.306 4.527 0.001 0.000 0.298 238 F C 2.808 178.538 175.800 -0.118 0.000 1.104 238 F CA 1.923 59.876 58.000 -0.079 0.000 1.232 238 F CB -1.790 37.238 39.000 0.046 0.000 0.987 238 F HN 0.192 nan 8.300 nan 0.000 0.475 239 T N -1.787 112.860 114.554 0.155 0.000 2.867 239 T HA -0.019 4.332 4.350 0.001 0.000 0.268 239 T C 2.159 176.632 174.700 -0.378 0.000 1.057 239 T CA 0.914 63.010 62.100 -0.007 0.000 1.136 239 T CB -0.904 68.096 68.868 0.220 0.000 0.874 239 T HN 0.204 nan 8.240 nan 0.000 0.466 240 A N 1.790 124.461 122.820 -0.248 0.000 1.917 240 A HA -0.192 4.129 4.320 0.001 0.000 0.219 240 A C 2.495 179.856 177.584 -0.372 0.000 1.182 240 A CA 1.861 53.620 52.037 -0.463 0.000 0.633 240 A CB -0.919 18.085 19.000 0.006 0.000 0.819 240 A HN 0.654 nan 8.150 nan 0.000 0.448 241 Q N -0.938 118.684 119.800 -0.296 0.000 2.050 241 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 241 Q C 2.488 178.383 176.000 -0.175 0.000 0.980 241 Q CA 1.412 57.074 55.803 -0.234 0.000 0.840 241 Q CB -0.359 28.226 28.738 -0.254 0.000 0.898 241 Q HN 0.702 nan 8.270 nan 0.000 0.424 242 A N 0.186 122.902 122.820 -0.174 0.000 1.873 242 A HA -0.117 4.204 4.320 0.001 0.000 0.215 242 A C 2.273 179.761 177.584 -0.159 0.000 1.186 242 A CA 1.136 53.096 52.037 -0.127 0.000 0.616 242 A CB -0.711 18.236 19.000 -0.089 0.000 0.823 242 A HN 0.225 nan 8.150 nan 0.000 0.442 243 V N 0.426 120.162 119.914 -0.297 0.000 2.594 243 V HA -0.247 3.873 4.120 0.001 0.000 0.253 243 V C 2.507 178.488 176.094 -0.188 0.000 1.069 243 V CA 2.261 64.376 62.300 -0.308 0.000 1.082 243 V CB -0.521 30.883 31.823 -0.697 0.000 0.680 243 V HN 0.812 nan 8.190 nan 0.000 0.469 244 E N 0.067 120.162 120.200 -0.175 0.000 2.077 244 E HA -0.256 4.094 4.350 0.001 0.000 0.193 244 E C 2.039 178.605 176.600 -0.057 0.000 0.989 244 E CA 1.559 57.907 56.400 -0.086 0.000 0.800 244 E CB 0.041 29.704 29.700 -0.063 0.000 0.746 244 E HN 0.540 nan 8.360 nan 0.000 0.452 245 K N -0.487 119.879 120.400 -0.056 0.000 2.367 245 K HA 0.074 4.394 4.320 0.001 0.000 0.195 245 K C -0.249 176.340 176.600 -0.018 0.000 1.060 245 K CA -0.002 56.267 56.287 -0.030 0.000 1.022 245 K CB 0.791 33.277 32.500 -0.023 0.000 0.894 245 K HN -0.032 nan 8.250 nan 0.000 0.540 246 D N 0.762 121.149 120.400 -0.022 0.000 2.381 246 D HA 0.155 4.795 4.640 0.001 0.000 0.235 246 D C -0.229 176.077 176.300 0.010 0.000 1.068 246 D CA -0.106 53.895 54.000 0.001 0.000 0.832 246 D CB 1.390 42.195 40.800 0.007 0.000 1.101 246 D HN -0.141 nan 8.370 nan 0.000 0.515 247 K N 1.969 122.382 120.400 0.021 0.000 2.404 247 K HA 0.085 4.405 4.320 0.001 0.000 0.194 247 K C 1.575 178.204 176.600 0.048 0.000 1.023 247 K CA 0.053 56.357 56.287 0.029 0.000 1.094 247 K CB 0.599 33.111 32.500 0.019 0.000 0.841 247 K HN 0.330 nan 8.250 nan 0.000 0.523 248 R N 0.547 121.081 120.500 0.056 0.000 2.323 248 R HA 0.122 4.463 4.340 0.001 0.000 0.198 248 R C 0.293 176.657 176.300 0.107 0.000 0.988 248 R CA 0.293 56.437 56.100 0.073 0.000 1.041 248 R CB -0.432 29.913 30.300 0.075 0.000 0.926 248 R HN 0.044 nan 8.270 nan 0.000 0.476 249 I N 2.504 123.139 120.570 0.109 0.000 2.396 249 I HA 0.060 4.231 4.170 0.001 0.000 0.289 249 I C 0.692 176.923 176.117 0.189 0.000 1.056 249 I CA -0.184 61.209 61.300 0.155 0.000 1.365 249 I CB 1.299 39.369 38.000 0.118 0.000 1.407 249 I HN -0.017 nan 8.210 nan 0.000 0.509 250 K N 5.119 125.688 120.400 0.282 0.000 2.353 250 K HA 0.466 4.786 4.320 0.001 0.000 0.195 250 K C -0.061 176.784 176.600 0.407 0.000 1.031 250 K CA 0.096 56.581 56.287 0.331 0.000 1.079 250 K CB 0.942 33.640 32.500 0.330 0.000 0.857 250 K HN 0.662 nan 8.250 nan 0.000 0.535 251 A N 0.409 123.466 122.820 0.396 0.000 2.589 251 A HA 0.544 4.865 4.320 0.001 0.000 0.296 251 A C -2.263 175.590 177.584 0.448 0.000 1.062 251 A CA -0.722 51.527 52.037 0.353 0.000 0.686 251 A CB 1.062 20.112 19.000 0.082 0.000 1.282 251 A HN 0.189 nan 8.150 nan 0.000 0.404 252 W N 2.857 124.303 121.300 0.244 0.000 2.715 252 W HA 0.750 5.410 4.660 0.001 0.000 0.331 252 W C -2.093 174.464 176.519 0.063 0.000 1.031 252 W CA -1.248 56.196 57.345 0.166 0.000 1.237 252 W CB 1.024 30.609 29.460 0.208 0.000 1.378 252 W HN 0.533 nan 8.180 nan 0.000 0.454 253 I N 5.942 126.447 120.570 -0.108 0.000 2.378 253 I HA 0.695 4.866 4.170 0.001 0.000 0.291 253 I C 0.061 175.879 176.117 -0.498 0.000 0.992 253 I CA -0.685 60.367 61.300 -0.413 0.000 1.154 253 I CB 1.443 39.256 38.000 -0.311 0.000 1.315 253 I HN 0.550 nan 8.210 nan 0.000 0.448 254 A N 3.967 126.440 122.820 -0.577 0.000 2.422 254 A HA 0.766 5.086 4.320 0.001 0.000 0.302 254 A C -0.573 176.800 177.584 -0.352 0.000 1.041 254 A CA -0.520 51.235 52.037 -0.470 0.000 0.708 254 A CB 1.812 20.454 19.000 -0.598 0.000 1.257 254 A HN 0.505 nan 8.150 nan 0.000 0.414 255 S N 1.797 117.313 115.700 -0.307 0.000 2.279 255 S HA 0.534 5.004 4.470 0.001 0.000 0.176 255 S C -0.098 174.472 174.600 -0.051 0.000 1.554 255 S CA 0.203 58.316 58.200 -0.146 0.000 1.242 255 S CB -0.233 62.923 63.200 -0.073 0.000 1.163 255 S HN 1.421 nan 8.310 nan 0.000 0.449 256 T N 1.587 116.090 114.554 -0.085 0.000 2.944 256 T HA 0.719 5.070 4.350 0.001 0.000 0.284 256 T C -3.054 171.509 174.700 -0.228 0.000 1.010 256 T CA -2.328 59.666 62.100 -0.175 0.000 1.025 256 T CB 1.408 70.177 68.868 -0.165 0.000 1.079 256 T HN 0.336 nan 8.240 nan 0.000 0.516 257 P HA 0.453 nan 4.420 nan 0.000 0.276 257 P C -0.990 176.200 177.300 -0.183 0.000 1.230 257 P CA -0.380 62.503 63.100 -0.361 0.000 0.776 257 P CB 0.547 31.606 31.700 -1.068 0.000 0.888 258 I N 3.677 124.268 120.570 0.035 0.000 2.499 258 I HA 0.234 4.405 4.170 0.001 0.000 0.288 258 I C 0.771 177.026 176.117 0.231 0.000 1.048 258 I CA -0.758 60.558 61.300 0.028 0.000 1.062 258 I CB 1.954 39.963 38.000 0.015 0.000 1.238 258 I HN 0.374 nan 8.210 nan 0.000 0.426 259 Y N 1.972 122.361 120.300 0.148 0.000 2.442 259 Y HA 0.434 4.985 4.550 0.001 0.000 0.250 259 Y C 0.222 176.297 175.900 0.292 0.000 1.113 259 Y CA -0.411 57.833 58.100 0.240 0.000 1.273 259 Y CB 0.420 39.026 38.460 0.243 0.000 1.138 259 Y HN 0.361 nan 8.280 nan 0.000 0.522 260 D N 1.113 121.445 120.400 -0.113 0.000 2.381 260 D HA 0.178 4.818 4.640 0.001 0.000 0.245 260 D C 0.834 176.994 176.300 -0.233 0.000 1.297 260 D CA -0.187 53.760 54.000 -0.090 0.000 0.931 260 D CB 1.377 42.081 40.800 -0.160 0.000 1.334 260 D HN 0.067 nan 8.370 nan 0.000 0.535 261 V N 1.849 121.514 119.914 -0.415 0.000 2.427 261 V HA -0.097 4.023 4.120 0.001 0.000 0.248 261 V C 2.585 178.563 176.094 -0.194 0.000 1.051 261 V CA 1.571 63.604 62.300 -0.446 0.000 1.048 261 V CB -1.200 30.125 31.823 -0.830 0.000 0.666 261 V HN 0.452 nan 8.190 nan 0.000 0.456 262 A N 0.842 123.536 122.820 -0.210 0.000 1.903 262 A HA -0.337 3.984 4.320 0.001 0.000 0.219 262 A C 2.243 179.802 177.584 -0.041 0.000 1.191 262 A CA 2.552 54.514 52.037 -0.125 0.000 0.638 262 A CB -0.692 18.254 19.000 -0.090 0.000 0.823 262 A HN 0.622 nan 8.150 nan 0.000 0.451 263 E N -0.418 119.738 120.200 -0.073 0.000 2.150 263 E HA -0.079 4.272 4.350 0.001 0.000 0.193 263 E C 1.774 178.321 176.600 -0.089 0.000 0.985 263 E CA 1.261 57.617 56.400 -0.075 0.000 0.814 263 E CB -0.302 29.333 29.700 -0.108 0.000 0.752 263 E HN 0.269 nan 8.360 nan 0.000 0.466 264 V N 0.206 120.063 119.914 -0.096 0.000 2.307 264 V HA -0.205 3.916 4.120 0.001 0.000 0.245 264 V C 1.921 177.915 176.094 -0.167 0.000 1.045 264 V CA 1.740 63.955 62.300 -0.140 0.000 1.024 264 V CB -0.591 31.148 31.823 -0.140 0.000 0.651 264 V HN 0.247 nan 8.190 nan 0.000 0.449 265 F N 0.297 120.127 119.950 -0.200 0.000 2.084 265 F HA -0.101 4.427 4.527 0.001 0.000 0.296 265 F C 2.618 178.343 175.800 -0.124 0.000 1.111 265 F CA 1.870 59.808 58.000 -0.103 0.000 1.224 265 F CB -0.644 38.381 39.000 0.040 0.000 0.991 265 F HN -0.063 nan 8.300 nan 0.000 0.471 266 R N 0.188 120.745 120.500 0.095 0.000 2.119 266 R HA -0.215 4.125 4.340 0.001 0.000 0.246 266 R C 2.064 178.330 176.300 -0.056 0.000 1.146 266 R CA 1.703 57.819 56.100 0.027 0.000 0.962 266 R CB -0.339 29.962 30.300 0.001 0.000 0.863 266 R HN 0.179 nan 8.270 nan 0.000 0.442 267 I N -0.043 120.449 120.570 -0.130 0.000 2.235 267 I HA -0.149 4.022 4.170 0.001 0.000 0.241 267 I C 2.295 178.258 176.117 -0.258 0.000 1.085 267 I CA 1.146 62.349 61.300 -0.163 0.000 1.378 267 I CB -1.299 36.603 38.000 -0.163 0.000 1.076 267 I HN 0.105 nan 8.210 nan 0.000 0.415 268 S N 1.118 116.532 115.700 -0.477 0.000 2.359 268 S HA -0.154 4.317 4.470 0.001 0.000 0.222 268 S C 1.073 175.295 174.600 -0.629 0.000 1.038 268 S CA 1.507 59.246 58.200 -0.768 0.000 1.051 268 S CB -0.398 61.912 63.200 -1.484 0.000 0.944 268 S HN 0.340 nan 8.310 nan 0.000 0.433 269 F N 1.686 121.606 119.950 -0.049 0.000 2.987 269 F HA 0.491 5.018 4.527 0.001 0.000 0.302 269 F C 0.863 176.662 175.800 -0.001 0.000 1.221 269 F CA -0.733 57.267 58.000 0.001 0.000 1.307 269 F CB -0.721 38.308 39.000 0.049 0.000 1.108 269 F HN -0.028 nan 8.300 nan 0.000 0.521 291 N N 3.844 122.509 118.700 -0.059 0.000 2.555 291 N HA 0.261 5.001 4.740 0.001 0.000 0.244 291 N C 1.080 176.523 175.510 -0.113 0.000 1.114 291 N CA -0.223 52.775 53.050 -0.086 0.000 0.963 291 N CB 0.910 39.350 38.487 -0.078 0.000 1.276 291 N HN 0.721 nan 8.380 nan 0.000 0.510 292 K N 1.260 121.584 120.400 -0.127 0.000 2.209 292 K HA -0.060 4.261 4.320 0.001 0.000 0.204 292 K C 1.429 177.899 176.600 -0.218 0.000 1.048 292 K CA 0.861 57.062 56.287 -0.144 0.000 0.940 292 K CB 0.214 32.637 32.500 -0.128 0.000 0.729 292 K HN 0.224 nan 8.250 nan 0.000 0.451 293 V N 1.732 121.465 119.914 -0.303 0.000 2.307 293 V HA -0.217 3.903 4.120 0.001 0.000 0.245 293 V C 2.499 178.406 176.094 -0.312 0.000 1.045 293 V CA 2.007 64.014 62.300 -0.489 0.000 1.024 293 V CB -0.653 30.763 31.823 -0.679 0.000 0.651 293 V HN 0.348 nan 8.190 nan 0.000 0.449 294 A N -0.303 122.395 122.820 -0.204 0.000 1.902 294 A HA -0.280 4.040 4.320 0.001 0.000 0.217 294 A C 2.277 179.776 177.584 -0.141 0.000 1.181 294 A CA 2.005 53.960 52.037 -0.137 0.000 0.623 294 A CB -0.575 18.365 19.000 -0.099 0.000 0.818 294 A HN 0.643 nan 8.150 nan 0.000 0.443 295 E N -0.272 119.851 120.200 -0.128 0.000 2.070 295 E HA -0.202 4.148 4.350 0.001 0.000 0.197 295 E C 1.901 178.435 176.600 -0.111 0.000 1.004 295 E CA 1.833 58.170 56.400 -0.106 0.000 0.805 295 E CB -0.268 29.381 29.700 -0.086 0.000 0.744 295 E HN 0.328 nan 8.360 nan 0.000 0.451 296 V N 1.336 121.178 119.914 -0.120 0.000 2.515 296 V HA -0.207 3.913 4.120 0.001 0.000 0.250 296 V C 1.859 177.881 176.094 -0.119 0.000 1.058 296 V CA 2.037 64.276 62.300 -0.102 0.000 1.064 296 V CB -0.550 31.229 31.823 -0.073 0.000 0.675 296 V HN 0.314 nan 8.190 nan 0.000 0.461 297 N N 0.239 118.862 118.700 -0.130 0.000 2.084 297 N HA -0.108 4.632 4.740 0.001 0.000 0.190 297 N C 1.747 177.010 175.510 -0.413 0.000 1.030 297 N CA 1.966 54.869 53.050 -0.246 0.000 0.849 297 N CB -0.474 37.917 38.487 -0.159 0.000 1.012 297 N HN 0.456 nan 8.380 nan 0.000 0.423 298 L N 0.743 121.800 121.223 -0.278 0.000 2.046 298 L HA -0.147 4.194 4.340 0.001 0.000 0.208 298 L C 1.740 178.608 176.870 -0.004 0.000 1.077 298 L CA 0.941 55.630 54.840 -0.251 0.000 0.747 298 L CB -0.534 41.349 42.059 -0.294 0.000 0.896 298 L HN 0.139 nan 8.230 nan 0.000 0.432 299 N N 0.425 119.106 118.700 -0.030 0.000 2.104 299 N HA -0.205 4.536 4.740 0.001 0.000 0.190 299 N C 1.743 177.289 175.510 0.060 0.000 1.024 299 N CA 1.217 54.282 53.050 0.025 0.000 0.853 299 N CB -0.204 38.258 38.487 -0.042 0.000 1.008 299 N HN 0.247 nan 8.380 nan 0.000 0.424 300 K N -0.360 120.008 120.400 -0.053 0.000 2.044 300 K HA -0.162 4.159 4.320 0.001 0.000 0.210 300 K C 1.739 178.499 176.600 0.266 0.000 1.049 300 K CA 1.302 57.572 56.287 -0.028 0.000 0.927 300 K CB -0.164 32.220 32.500 -0.193 0.000 0.713 300 K HN 0.122 nan 8.250 nan 0.000 0.443 301 Y N 0.269 120.772 120.300 0.337 0.000 2.128 301 Y HA -0.186 4.364 4.550 0.001 0.000 0.284 301 Y C 2.359 178.635 175.900 0.627 0.000 1.154 301 Y CA 0.865 59.291 58.100 0.543 0.000 1.149 301 Y CB -1.128 37.688 38.460 0.594 0.000 0.976 301 Y HN 0.152 nan 8.280 nan 0.000 0.505 302 A N -0.392 122.809 122.820 0.634 0.000 1.884 302 A HA -0.302 4.019 4.320 0.001 0.000 0.219 302 A C 2.154 179.982 177.584 0.407 0.000 1.197 302 A CA 2.002 54.309 52.037 0.450 0.000 0.637 302 A CB -1.660 17.517 19.000 0.295 0.000 0.827 302 A HN 0.698 nan 8.150 nan 0.000 0.450 303 W N 0.647 122.059 121.300 0.185 0.000 2.338 303 W HA -0.237 4.424 4.660 0.001 0.000 0.304 303 W C 2.327 178.956 176.519 0.183 0.000 1.212 303 W CA 2.192 59.609 57.345 0.119 0.000 1.264 303 W CB -0.255 29.218 29.460 0.022 0.000 1.142 303 W HN 0.502 nan 8.180 nan 0.000 0.512 304 Q N -1.397 118.580 119.800 0.296 0.000 2.172 304 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 304 Q C 1.962 177.903 176.000 -0.098 0.000 0.964 304 Q CA 1.412 57.189 55.803 -0.042 0.000 0.855 304 Q CB -0.563 28.220 28.738 0.076 0.000 0.918 304 Q HN 0.327 nan 8.270 nan 0.000 0.444 305 F N -0.443 119.628 119.950 0.202 0.000 2.615 305 F HA 0.137 4.664 4.527 0.001 0.000 0.297 305 F C 1.489 177.153 175.800 -0.227 0.000 1.124 305 F CA 0.847 58.941 58.000 0.157 0.000 1.451 305 F CB 0.358 39.473 39.000 0.192 0.000 1.103 305 F HN 0.163 nan 8.300 nan 0.000 0.569 306 G N 0.443 109.049 108.800 -0.323 0.000 2.149 306 G HA2 -0.197 3.763 3.960 0.001 0.000 0.235 306 G HA3 -0.197 3.763 3.960 0.001 0.000 0.235 306 G C 0.049 174.761 174.900 -0.314 0.000 1.018 306 G CA -0.211 44.352 45.100 -0.896 0.000 0.728 306 G HN 0.275 nan 8.290 nan 0.000 0.508 307 Q N -1.300 118.459 119.800 -0.068 0.000 2.418 307 Q HA 0.614 4.954 4.340 0.001 0.000 0.276 307 Q C 1.087 177.103 176.000 0.027 0.000 1.081 307 Q CA -0.274 55.517 55.803 -0.020 0.000 0.864 307 Q CB 1.610 30.339 28.738 -0.014 0.000 1.384 307 Q HN 0.506 nan 8.270 nan 0.000 0.467 308 V N -0.494 119.430 119.914 0.017 0.000 3.235 308 V HA 0.002 4.123 4.120 0.001 0.000 0.259 308 V C -0.628 175.496 176.094 0.050 0.000 1.133 308 V CA 1.297 63.618 62.300 0.035 0.000 1.128 308 V CB 0.159 31.992 31.823 0.018 0.000 0.757 308 V HN 0.641 nan 8.190 nan 0.000 0.469 309 D N -2.123 118.302 120.400 0.041 0.000 2.645 309 D HA 0.267 4.908 4.640 0.001 0.000 0.228 309 D C -0.096 176.248 176.300 0.074 0.000 1.148 309 D CA -0.521 53.511 54.000 0.053 0.000 0.860 309 D CB 1.761 42.562 40.800 0.002 0.000 1.548 309 D HN -0.026 nan 8.370 nan 0.000 0.460 310 F N 1.847 121.786 119.950 -0.018 0.000 2.293 310 F HA -0.085 4.442 4.527 0.001 0.000 0.300 310 F C 1.379 177.087 175.800 -0.152 0.000 1.086 310 F CA 1.175 59.140 58.000 -0.058 0.000 1.375 310 F CB 0.079 39.054 39.000 -0.042 0.000 1.045 310 F HN 0.322 nan 8.300 nan 0.000 0.516 311 I N -0.142 120.332 120.570 -0.160 0.000 2.202 311 I HA -0.191 3.980 4.170 0.001 0.000 0.242 311 I C 2.360 178.307 176.117 -0.283 0.000 1.091 311 I CA 1.430 62.592 61.300 -0.230 0.000 1.368 311 I CB -2.257 35.697 38.000 -0.075 0.000 1.058 311 I HN 0.043 nan 8.210 nan 0.000 0.410 312 T N 0.965 115.397 114.554 -0.204 0.000 2.821 312 T HA -0.100 4.251 4.350 0.001 0.000 0.267 312 T C 2.158 176.682 174.700 -0.293 0.000 1.046 312 T CA 1.706 63.693 62.100 -0.188 0.000 1.139 312 T CB -0.257 68.544 68.868 -0.112 0.000 0.871 312 T HN 0.308 nan 8.240 nan 0.000 0.454 313 S N 1.048 116.506 115.700 -0.403 0.000 2.370 313 S HA -0.097 4.374 4.470 0.001 0.000 0.226 313 S C 2.339 176.416 174.600 -0.871 0.000 1.033 313 S CA 0.894 58.680 58.200 -0.690 0.000 1.011 313 S CB -0.558 62.173 63.200 -0.781 0.000 0.852 313 S HN 0.291 nan 8.310 nan 0.000 0.457 314 V N 3.084 122.504 119.914 -0.824 0.000 2.332 314 V HA -0.209 3.911 4.120 0.001 0.000 0.248 314 V C 2.182 178.043 176.094 -0.389 0.000 1.055 314 V CA 1.687 63.639 62.300 -0.581 0.000 1.038 314 V CB -0.831 30.700 31.823 -0.487 0.000 0.651 314 V HN 0.429 nan 8.190 nan 0.000 0.450 315 N N -0.101 118.410 118.700 -0.314 0.000 2.120 315 N HA -0.183 4.557 4.740 0.001 0.000 0.188 315 N C 1.911 177.292 175.510 -0.215 0.000 1.024 315 N CA 1.454 54.380 53.050 -0.208 0.000 0.852 315 N CB -0.408 37.987 38.487 -0.154 0.000 1.003 315 N HN 0.593 nan 8.380 nan 0.000 0.424 316 E N 0.897 120.945 120.200 -0.252 0.000 2.086 316 E HA -0.176 4.175 4.350 0.001 0.000 0.200 316 E C 1.733 178.204 176.600 -0.215 0.000 1.012 316 E CA 1.319 57.602 56.400 -0.195 0.000 0.812 316 E CB 0.121 29.715 29.700 -0.177 0.000 0.743 316 E HN 0.060 nan 8.360 nan 0.000 0.453 317 V N 1.617 121.302 119.914 -0.382 0.000 2.223 317 V HA -0.297 3.824 4.120 0.001 0.000 0.244 317 V C 2.626 178.538 176.094 -0.303 0.000 1.045 317 V CA 1.839 63.871 62.300 -0.447 0.000 1.000 317 V CB -0.698 30.520 31.823 -1.008 0.000 0.635 317 V HN 0.346 nan 8.190 nan 0.000 0.445 318 L N -0.376 120.690 121.223 -0.260 0.000 2.137 318 L HA -0.279 4.062 4.340 0.001 0.000 0.213 318 L C 2.571 179.381 176.870 -0.100 0.000 1.085 318 L CA 1.822 56.577 54.840 -0.142 0.000 0.760 318 L CB -0.670 41.333 42.059 -0.093 0.000 0.893 318 L HN 0.412 nan 8.230 nan 0.000 0.434 319 E N 0.124 120.261 120.200 -0.105 0.000 2.006 319 E HA -0.205 4.145 4.350 0.001 0.000 0.192 319 E C 2.204 178.777 176.600 -0.044 0.000 0.993 319 E CA 1.475 57.835 56.400 -0.066 0.000 0.808 319 E CB 0.057 29.716 29.700 -0.068 0.000 0.764 319 E HN 0.447 nan 8.360 nan 0.000 0.449 320 Q N -0.893 118.880 119.800 -0.045 0.000 2.392 320 Q HA 0.342 4.682 4.340 0.001 0.000 0.219 320 Q C -0.186 175.826 176.000 0.020 0.000 0.895 320 Q CA 0.150 55.951 55.803 -0.004 0.000 0.929 320 Q CB 0.968 29.714 28.738 0.014 0.000 1.077 320 Q HN 0.139 nan 8.270 nan 0.000 0.532 321 A N 1.996 124.809 122.820 -0.011 0.000 2.492 321 A HA 0.099 4.419 4.320 0.001 0.000 0.254 321 A C -0.239 177.396 177.584 0.086 0.000 1.091 321 A CA 0.114 52.173 52.037 0.038 0.000 0.768 321 A CB 0.169 19.101 19.000 -0.113 0.000 1.028 321 A HN 0.157 nan 8.150 nan 0.000 0.498 322 Q N 2.062 121.971 119.800 0.181 0.000 2.312 322 Q HA 0.485 4.825 4.340 0.001 0.000 0.263 322 Q C -0.889 175.245 176.000 0.223 0.000 0.995 322 Q CA -0.624 55.272 55.803 0.156 0.000 0.853 322 Q CB 2.144 30.949 28.738 0.112 0.000 1.300 322 Q HN 0.715 nan 8.270 nan 0.000 0.448 323 I N 2.171 122.853 120.570 0.186 0.000 2.598 323 I HA -0.026 4.144 4.170 0.001 0.000 0.284 323 I C 0.082 176.334 176.117 0.225 0.000 1.140 323 I CA -0.227 61.221 61.300 0.247 0.000 1.420 323 I CB 0.612 38.746 38.000 0.223 0.000 1.387 323 I HN 0.318 nan 8.210 nan 0.000 0.553 324 V N 6.173 126.257 119.914 0.284 0.000 2.599 324 V HA -0.095 4.026 4.120 0.001 0.000 0.300 324 V C 0.642 176.839 176.094 0.172 0.000 1.034 324 V CA 0.104 62.522 62.300 0.198 0.000 1.115 324 V CB 0.640 32.581 31.823 0.197 0.000 0.934 324 V HN 0.654 nan 8.190 nan 0.000 0.485 325 D N 4.433 124.863 120.400 0.051 0.000 2.508 325 D HA 0.054 4.694 4.640 0.001 0.000 0.224 325 D C 0.907 177.174 176.300 -0.055 0.000 1.171 325 D CA -0.381 53.574 54.000 -0.074 0.000 1.006 325 D CB 0.160 40.918 40.800 -0.069 0.000 1.073 325 D HN 0.638 nan 8.370 nan 0.000 0.513 326 Y N 1.066 121.405 120.300 0.065 0.000 2.574 326 Y HA 0.072 4.623 4.550 0.001 0.000 0.294 326 Y C 1.521 177.538 175.900 0.195 0.000 1.142 326 Y CA 0.138 58.342 58.100 0.173 0.000 1.314 326 Y CB -0.628 37.934 38.460 0.171 0.000 0.991 326 Y HN 0.153 nan 8.280 nan 0.000 0.555 327 N N 0.946 119.576 118.700 -0.117 0.000 2.520 327 N HA -0.096 4.644 4.740 0.001 0.000 0.185 327 N C 1.168 176.660 175.510 -0.030 0.000 1.068 327 N CA 0.645 53.671 53.050 -0.039 0.000 0.911 327 N CB 0.044 38.437 38.487 -0.156 0.000 0.961 327 N HN 0.502 nan 8.380 nan 0.000 0.446 328 K N 0.305 120.691 120.400 -0.023 0.000 2.356 328 K HA 0.149 4.469 4.320 0.001 0.000 0.195 328 K C 0.425 177.005 176.600 -0.033 0.000 1.037 328 K CA -0.081 56.187 56.287 -0.031 0.000 1.014 328 K CB 0.744 33.226 32.500 -0.030 0.000 0.815 328 K HN 0.071 nan 8.250 nan 0.000 0.507 329 I N 3.131 123.701 120.570 -0.001 0.000 2.581 329 I HA -0.030 4.141 4.170 0.001 0.000 0.285 329 I C -0.507 175.474 176.117 -0.226 0.000 1.129 329 I CA 0.523 61.794 61.300 -0.050 0.000 1.397 329 I CB -0.252 37.835 38.000 0.145 0.000 1.399 329 I HN -0.118 nan 8.210 nan 0.000 0.537 330 D N 6.070 126.390 120.400 -0.134 0.000 2.420 330 D HA 0.527 5.168 4.640 0.001 0.000 0.255 330 D C -0.805 175.475 176.300 -0.034 0.000 1.185 330 D CA 0.023 53.941 54.000 -0.137 0.000 0.904 330 D CB 1.861 42.612 40.800 -0.081 0.000 1.102 330 D HN 0.261 nan 8.370 nan 0.000 0.534 331 V N 2.820 122.739 119.914 0.008 0.000 3.077 331 V HA 0.457 4.577 4.120 0.001 0.000 0.299 331 V C -2.653 173.562 176.094 0.202 0.000 1.276 331 V CA -2.233 60.152 62.300 0.141 0.000 0.993 331 V CB 2.847 34.802 31.823 0.220 0.000 1.076 331 V HN 0.171 nan 8.190 nan 0.000 0.434 332 P HA 0.252 nan 4.420 nan 0.000 0.261 332 P C -1.129 176.452 177.300 0.468 0.000 1.183 332 P CA 0.555 63.830 63.100 0.292 0.000 0.761 332 P CB 0.390 32.199 31.700 0.182 0.000 0.785 333 S N 2.683 118.593 115.700 0.351 0.000 2.526 333 S HA 0.604 5.075 4.470 0.001 0.000 0.293 333 S C -0.983 173.268 174.600 -0.581 0.000 1.092 333 S CA -0.548 57.634 58.200 -0.031 0.000 0.980 333 S CB 1.142 64.295 63.200 -0.077 0.000 1.048 333 S HN 0.288 nan 8.310 nan 0.000 0.483 334 L N 3.683 124.282 121.223 -1.040 0.000 2.342 334 L HA 0.673 5.013 4.340 0.001 0.000 0.276 334 L C -1.983 174.458 176.870 -0.716 0.000 0.997 334 L CA -0.388 53.711 54.840 -1.235 0.000 0.838 334 L CB 0.243 41.161 42.059 -1.902 0.000 1.224 334 L HN 0.456 nan 8.230 nan 0.000 0.416 335 F N 5.725 125.356 119.950 -0.533 0.000 2.427 335 F HA 0.540 5.067 4.527 0.001 0.000 0.346 335 F C -0.194 175.401 175.800 -0.342 0.000 1.120 335 F CA -1.180 56.550 58.000 -0.450 0.000 1.033 335 F CB 1.244 40.020 39.000 -0.373 0.000 1.126 335 F HN 0.239 nan 8.300 nan 0.000 0.462 336 L N 4.584 125.772 121.223 -0.058 0.000 2.287 336 L HA 0.755 5.095 4.340 0.001 0.000 0.287 336 L C -0.562 176.350 176.870 0.070 0.000 1.022 336 L CA -0.919 53.951 54.840 0.050 0.000 0.814 336 L CB 1.753 43.909 42.059 0.162 0.000 1.217 336 L HN 0.425 nan 8.230 nan 0.000 0.420 337 V N 2.568 122.533 119.914 0.085 0.000 2.711 337 V HA 0.767 4.888 4.120 0.001 0.000 0.304 337 V C -0.004 176.157 176.094 0.113 0.000 1.097 337 V CA -0.152 62.180 62.300 0.054 0.000 0.906 337 V CB 1.916 33.706 31.823 -0.055 0.000 1.015 337 V HN 0.733 nan 8.190 nan 0.000 0.427 338 G N 3.821 112.682 108.800 0.101 0.000 2.476 338 G HA2 0.547 4.508 3.960 0.001 0.000 0.269 338 G HA3 0.547 4.508 3.960 0.001 0.000 0.269 338 G C 0.960 175.857 174.900 -0.005 0.000 1.195 338 G CA -0.059 45.088 45.100 0.077 0.000 0.843 338 G HN 1.676 nan 8.290 nan 0.000 0.545 339 A N 1.037 123.858 122.820 0.000 0.000 2.067 339 A HA 0.181 4.502 4.320 0.001 0.000 0.219 339 A C 1.996 179.546 177.584 -0.057 0.000 1.158 339 A CA 1.440 53.460 52.037 -0.028 0.000 0.661 339 A CB -0.167 18.828 19.000 -0.009 0.000 0.801 339 A HN 1.094 nan 8.150 nan 0.000 0.452 340 G N -0.087 108.663 108.800 -0.083 0.000 3.581 340 G HA2 0.431 4.391 3.960 0.001 0.000 0.255 340 G HA3 0.431 4.391 3.960 0.001 0.000 0.255 340 G C -0.310 174.449 174.900 -0.235 0.000 1.121 340 G CA -0.051 44.962 45.100 -0.146 0.000 1.739 340 G HN 0.362 nan 8.290 nan 0.000 0.646 341 E N 0.370 120.470 120.200 -0.167 0.000 2.272 341 E HA 0.311 4.661 4.350 0.001 0.000 0.269 341 E C -0.975 175.559 176.600 -0.110 0.000 0.877 341 E CA -0.756 55.549 56.400 -0.158 0.000 0.755 341 E CB 1.493 31.132 29.700 -0.101 0.000 1.192 341 E HN 0.076 nan 8.360 nan 0.000 0.422 342 D N 1.367 121.715 120.400 -0.086 0.000 2.648 342 D HA -0.081 4.560 4.640 0.001 0.000 0.229 342 D C 0.906 177.145 176.300 -0.102 0.000 1.119 342 D CA 0.719 54.660 54.000 -0.097 0.000 0.850 342 D CB 0.780 41.512 40.800 -0.114 0.000 1.169 342 D HN 0.445 nan 8.370 nan 0.000 0.489 343 S N 1.768 117.409 115.700 -0.097 0.000 2.442 343 S HA -0.229 4.242 4.470 0.001 0.000 0.236 343 S C 1.627 176.169 174.600 -0.096 0.000 1.007 343 S CA 0.877 59.024 58.200 -0.088 0.000 0.965 343 S CB -0.012 63.144 63.200 -0.074 0.000 0.773 343 S HN 0.479 nan 8.310 nan 0.000 0.504 344 E N 1.305 121.436 120.200 -0.115 0.000 2.107 344 E HA 0.134 4.484 4.350 0.001 0.000 0.191 344 E C 0.806 177.316 176.600 -0.149 0.000 0.982 344 E CA 0.318 56.640 56.400 -0.130 0.000 0.809 344 E CB -0.426 29.183 29.700 -0.151 0.000 0.756 344 E HN 0.642 nan 8.360 nan 0.000 0.459 348 Q N 0.709 120.456 119.800 -0.088 0.000 2.135 348 Q HA -0.076 4.265 4.340 0.001 0.000 0.204 348 Q C 1.598 177.554 176.000 -0.073 0.000 0.981 348 Q CA 2.178 57.960 55.803 -0.035 0.000 0.856 348 Q CB 0.001 28.546 28.738 -0.323 0.000 0.902 348 Q HN 0.307 nan 8.270 nan 0.000 0.425 349 S N 0.996 116.589 115.700 -0.179 0.000 2.368 349 S HA -0.212 4.259 4.470 0.001 0.000 0.225 349 S C 1.877 176.409 174.600 -0.113 0.000 1.030 349 S CA 1.379 59.421 58.200 -0.263 0.000 0.999 349 S CB -0.209 62.854 63.200 -0.229 0.000 0.844 349 S HN 0.269 nan 8.310 nan 0.000 0.459 350 Q N 1.290 121.053 119.800 -0.062 0.000 2.119 350 Q HA -0.028 4.313 4.340 0.001 0.000 0.201 350 Q C 2.003 178.020 176.000 0.028 0.000 0.972 350 Q CA 1.264 57.068 55.803 0.002 0.000 0.847 350 Q CB -0.564 28.163 28.738 -0.018 0.000 0.903 350 Q HN 0.365 nan 8.270 nan 0.000 0.433 351 V N 0.372 120.269 119.914 -0.029 0.000 2.233 351 V HA -0.295 3.826 4.120 0.001 0.000 0.247 351 V C 2.298 178.242 176.094 -0.250 0.000 1.050 351 V CA 1.969 64.207 62.300 -0.103 0.000 1.010 351 V CB -0.727 31.032 31.823 -0.108 0.000 0.637 351 V HN 0.375 nan 8.190 nan 0.000 0.444 352 L N -1.318 119.672 121.223 -0.389 0.000 2.042 352 L HA -0.258 4.083 4.340 0.001 0.000 0.210 352 L C 2.488 179.173 176.870 -0.309 0.000 1.076 352 L CA 2.203 56.707 54.840 -0.561 0.000 0.749 352 L CB -0.745 40.932 42.059 -0.637 0.000 0.893 352 L HN 0.427 nan 8.230 nan 0.000 0.432 353 Y N 1.072 121.307 120.300 -0.108 0.000 2.145 353 Y HA -0.308 4.243 4.550 0.001 0.000 0.286 353 Y C 2.342 178.242 175.900 -0.000 0.000 1.145 353 Y CA 1.923 60.011 58.100 -0.019 0.000 1.148 353 Y CB -0.195 38.273 38.460 0.012 0.000 0.981 353 Y HN 0.215 nan 8.280 nan 0.000 0.507 354 D N -0.388 120.056 120.400 0.074 0.000 2.144 354 D HA -0.185 4.456 4.640 0.001 0.000 0.199 354 D C 1.821 178.127 176.300 0.009 0.000 0.984 354 D CA 1.567 55.584 54.000 0.029 0.000 0.834 354 D CB -0.503 40.348 40.800 0.084 0.000 0.955 354 D HN 0.485 nan 8.370 nan 0.000 0.465 355 N N -0.507 118.227 118.700 0.056 0.000 2.135 355 N HA -0.129 4.612 4.740 0.001 0.000 0.186 355 N C 1.549 177.253 175.510 0.324 0.000 1.027 355 N CA 0.759 53.930 53.050 0.201 0.000 0.849 355 N CB -0.123 38.554 38.487 0.316 0.000 1.002 355 N HN -0.105 nan 8.380 nan 0.000 0.425 356 F N 1.075 121.026 119.950 0.002 0.000 2.171 356 F HA 0.034 4.561 4.527 0.001 0.000 0.300 356 F C 2.315 178.046 175.800 -0.115 0.000 1.090 356 F CA 0.854 58.841 58.000 -0.021 0.000 1.293 356 F CB -0.913 38.079 39.000 -0.013 0.000 1.013 356 F HN 0.098 nan 8.300 nan 0.000 0.486 357 K N 0.408 120.774 120.400 -0.056 0.000 2.057 357 K HA -0.170 4.151 4.320 0.001 0.000 0.206 357 K C 2.046 178.616 176.600 -0.050 0.000 1.050 357 K CA 1.287 57.476 56.287 -0.164 0.000 0.935 357 K CB -0.247 32.020 32.500 -0.388 0.000 0.715 357 K HN 0.226 nan 8.250 nan 0.000 0.439 358 Q N -0.101 119.692 119.800 -0.012 0.000 2.061 358 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 358 Q C 1.722 177.733 176.000 0.019 0.000 0.984 358 Q CA 1.660 57.472 55.803 0.015 0.000 0.846 358 Q CB -0.057 28.705 28.738 0.040 0.000 0.902 358 Q HN 0.230 nan 8.270 nan 0.000 0.421 359 R N -0.627 119.893 120.500 0.032 0.000 2.319 359 R HA 0.062 4.403 4.340 0.001 0.000 0.204 359 R C 0.773 177.070 176.300 -0.005 0.000 0.954 359 R CA 0.528 56.636 56.100 0.014 0.000 1.066 359 R CB 0.297 30.605 30.300 0.013 0.000 0.991 359 R HN 0.410 nan 8.270 nan 0.000 0.486 360 G N 1.607 110.404 108.800 -0.004 0.000 2.160 360 G HA2 -0.236 3.724 3.960 0.001 0.000 0.251 360 G HA3 -0.236 3.724 3.960 0.001 0.000 0.251 360 G C 0.224 175.118 174.900 -0.011 0.000 1.008 360 G CA -0.206 44.890 45.100 -0.007 0.000 0.724 360 G HN 0.180 nan 8.290 nan 0.000 0.514 361 I N 0.797 121.355 120.570 -0.020 0.000 2.529 361 I HA 0.148 4.318 4.170 0.001 0.000 0.284 361 I C 0.618 176.753 176.117 0.030 0.000 1.082 361 I CA -0.717 60.567 61.300 -0.028 0.000 1.406 361 I CB 0.879 38.800 38.000 -0.132 0.000 1.405 361 I HN 0.085 nan 8.210 nan 0.000 0.548 362 D N 6.119 126.552 120.400 0.056 0.000 2.357 362 D HA 0.126 4.767 4.640 0.001 0.000 0.265 362 D C -0.706 175.682 176.300 0.146 0.000 1.334 362 D CA 0.355 54.416 54.000 0.101 0.000 0.984 362 D CB 0.228 41.094 40.800 0.110 0.000 1.077 362 D HN 0.251 nan 8.370 nan 0.000 0.514 363 V N 3.510 123.474 119.914 0.084 0.000 2.656 363 V HA 0.590 4.711 4.120 0.001 0.000 0.307 363 V C -0.611 175.495 176.094 0.021 0.000 1.051 363 V CA -0.354 61.942 62.300 -0.007 0.000 0.893 363 V CB 2.317 34.096 31.823 -0.074 0.000 0.999 363 V HN 0.531 nan 8.190 nan 0.000 0.426 364 T N 7.573 122.059 114.554 -0.114 0.000 2.848 364 T HA 0.527 4.878 4.350 0.001 0.000 0.285 364 T C -1.119 173.437 174.700 -0.240 0.000 0.995 364 T CA -0.263 61.784 62.100 -0.088 0.000 0.970 364 T CB 1.335 70.107 68.868 -0.160 0.000 0.976 364 T HN 0.543 nan 8.240 nan 0.000 0.441 365 L N 3.783 124.902 121.223 -0.173 0.000 2.301 365 L HA 0.529 4.870 4.340 0.001 0.000 0.278 365 L C -0.270 176.406 176.870 -0.323 0.000 1.022 365 L CA -0.617 54.054 54.840 -0.282 0.000 0.854 365 L CB 0.584 42.340 42.059 -0.505 0.000 1.226 365 L HN 0.401 nan 8.230 nan 0.000 0.429 366 R N 4.387 124.685 120.500 -0.337 0.000 2.198 366 R HA 0.326 4.667 4.340 0.001 0.000 0.339 366 R C -0.663 175.308 176.300 -0.548 0.000 1.020 366 R CA -0.336 55.485 56.100 -0.464 0.000 0.864 366 R CB 0.621 30.590 30.300 -0.552 0.000 1.105 366 R HN 0.600 nan 8.270 nan 0.000 0.463 367 K N 3.525 123.646 120.400 -0.465 0.000 2.201 367 K HA 0.267 4.588 4.320 0.001 0.000 0.278 367 K C -0.664 175.673 176.600 -0.439 0.000 1.027 367 K CA -0.227 55.850 56.287 -0.350 0.000 0.909 367 K CB 0.920 33.291 32.500 -0.216 0.000 1.062 367 K HN 0.245 nan 8.250 nan 0.000 0.465 368 F N 1.985 121.895 119.950 -0.068 0.000 2.334 368 F HA 0.122 4.649 4.527 0.001 0.000 0.367 368 F C 1.006 176.780 175.800 -0.044 0.000 1.115 368 F CA -0.639 57.332 58.000 -0.050 0.000 1.116 368 F CB 0.925 39.898 39.000 -0.046 0.000 1.230 368 F HN 0.447 nan 8.300 nan 0.000 0.484 369 S N 1.138 116.902 115.700 0.106 0.000 2.600 369 S HA 0.145 4.615 4.470 0.001 0.000 0.265 369 S C 1.256 175.908 174.600 0.087 0.000 1.325 369 S CA -0.439 57.799 58.200 0.063 0.000 1.002 369 S CB 1.212 64.430 63.200 0.029 0.000 0.921 369 S HN 0.552 nan 8.310 nan 0.000 0.554 370 S N 1.517 117.259 115.700 0.069 0.000 2.365 370 S HA -0.167 4.304 4.470 0.001 0.000 0.225 370 S C 1.682 176.333 174.600 0.085 0.000 1.039 370 S CA 1.909 60.164 58.200 0.093 0.000 1.033 370 S CB -0.770 62.493 63.200 0.105 0.000 0.887 370 S HN 0.874 nan 8.310 nan 0.000 0.447 371 E N 1.668 121.903 120.200 0.058 0.000 2.267 371 E HA -0.102 4.249 4.350 0.001 0.000 0.197 371 E C 2.226 178.858 176.600 0.054 0.000 0.998 371 E CA 1.142 57.567 56.400 0.042 0.000 0.830 371 E CB -0.357 29.358 29.700 0.026 0.000 0.751 371 E HN 0.665 nan 8.360 nan 0.000 0.491 372 S N -0.659 115.088 115.700 0.079 0.000 2.489 372 S HA 0.062 4.532 4.470 0.001 0.000 0.228 372 S C 1.898 176.542 174.600 0.074 0.000 0.995 372 S CA 0.465 58.726 58.200 0.102 0.000 0.934 372 S CB -0.212 63.103 63.200 0.192 0.000 0.771 372 S HN 0.413 nan 8.310 nan 0.000 0.522 373 G N 0.639 109.477 108.800 0.064 0.000 2.162 373 G HA2 -0.161 3.799 3.960 0.001 0.000 0.260 373 G HA3 -0.161 3.799 3.960 0.001 0.000 0.260 373 G C 0.491 175.374 174.900 -0.028 0.000 0.976 373 G CA 0.003 45.127 45.100 0.041 0.000 0.655 373 G HN 1.558 nan 8.290 nan 0.000 0.533 374 A N 0.319 123.110 122.820 -0.049 0.000 2.606 374 A HA 0.544 4.864 4.320 0.001 0.000 0.290 374 A C 1.403 178.876 177.584 -0.185 0.000 1.174 374 A CA 1.113 53.012 52.037 -0.231 0.000 0.958 374 A CB 0.161 18.863 19.000 -0.497 0.000 1.194 374 A HN 0.530 nan 8.150 nan 0.000 0.526 375 D N 0.125 120.498 120.400 -0.045 0.000 2.340 375 D HA 0.277 4.918 4.640 0.001 0.000 0.220 375 D C 0.667 176.918 176.300 -0.082 0.000 1.039 375 D CA 0.675 54.671 54.000 -0.006 0.000 0.866 375 D CB -0.115 40.699 40.800 0.024 0.000 0.913 375 D HN 0.314 nan 8.370 nan 0.000 0.523 376 A N 0.564 123.316 122.820 -0.114 0.000 2.287 376 A HA 0.280 4.600 4.320 0.001 0.000 0.273 376 A C 0.189 177.708 177.584 -0.109 0.000 1.091 376 A CA -0.536 51.430 52.037 -0.118 0.000 0.817 376 A CB 0.103 19.101 19.000 -0.004 0.000 1.069 376 A HN 0.250 nan 8.150 nan 0.000 0.492 377 H N -0.791 118.270 119.070 -0.015 0.000 3.115 377 H HA -0.027 4.530 4.556 0.001 0.000 0.324 377 H C 1.170 176.467 175.328 -0.052 0.000 1.007 377 H CA 1.169 57.178 56.048 -0.067 0.000 1.385 377 H CB -0.032 29.635 29.762 -0.158 0.000 1.351 377 H HN 0.862 nan 8.280 nan 0.000 0.592 378 C N 1.956 121.324 119.300 0.115 0.000 4.265 378 C HA -0.242 4.219 4.460 0.001 0.000 0.287 378 C C 1.154 176.121 174.990 -0.038 0.000 1.451 378 C CA 1.001 60.090 59.018 0.118 0.000 1.966 378 C CB -2.564 25.220 27.740 0.075 0.000 1.302 378 C HN 1.034 nan 8.230 nan 0.000 0.794 379 Q N -2.666 117.029 119.800 -0.175 0.000 2.481 379 Q HA -0.249 4.091 4.340 0.001 0.000 0.272 379 Q C 1.002 176.591 176.000 -0.686 0.000 1.157 379 Q CA 1.153 56.717 55.803 -0.398 0.000 0.935 379 Q CB -1.746 26.709 28.738 -0.472 0.000 1.338 379 Q HN 1.472 nan 8.270 nan 0.000 0.494 380 V N -2.273 117.213 119.914 -0.712 0.000 2.594 380 V HA -0.259 3.862 4.120 0.001 0.000 0.253 380 V C 1.690 177.295 176.094 -0.816 0.000 1.069 380 V CA 1.944 63.551 62.300 -1.154 0.000 1.082 380 V CB -0.455 30.990 31.823 -0.630 0.000 0.680 380 V HN 0.629 nan 8.190 nan 0.000 0.469 381 N N 0.384 118.806 118.700 -0.463 0.000 2.467 381 N HA -0.018 4.722 4.740 0.001 0.000 0.184 381 N C 0.550 175.913 175.510 -0.245 0.000 1.106 381 N CA 0.814 53.704 53.050 -0.267 0.000 0.892 381 N CB -0.520 37.889 38.487 -0.129 0.000 0.969 381 N HN 0.624 nan 8.380 nan 0.000 0.454 382 N N -0.405 118.076 118.700 -0.364 0.000 2.732 382 N HA 0.123 4.863 4.740 0.001 0.000 0.230 382 N C -0.600 174.740 175.510 -0.283 0.000 1.487 382 N CA -0.452 52.452 53.050 -0.244 0.000 0.765 382 N CB -0.339 38.052 38.487 -0.160 0.000 1.384 382 N HN -0.187 nan 8.380 nan 0.000 0.530 383 F N 0.944 120.763 119.950 -0.219 0.000 2.126 383 F HA -0.024 4.503 4.527 0.001 0.000 0.299 383 F C 2.490 177.948 175.800 -0.569 0.000 1.096 383 F CA 1.179 58.934 58.000 -0.408 0.000 1.255 383 F CB -0.080 38.713 39.000 -0.345 0.000 0.997 383 F HN 0.380 nan 8.300 nan 0.000 0.479 384 R N 0.178 120.623 120.500 -0.092 0.000 2.083 384 R HA -0.154 4.186 4.340 0.001 0.000 0.237 384 R C 1.197 177.529 176.300 0.053 0.000 1.137 384 R CA 0.687 56.764 56.100 -0.037 0.000 0.951 384 R CB -0.709 29.643 30.300 0.086 0.000 0.851 384 R HN 0.176 nan 8.270 nan 0.000 0.434 388 Y N 2.211 122.709 120.300 0.329 0.000 2.128 388 Y HA -0.269 4.281 4.550 0.001 0.000 0.284 388 Y C 2.842 178.864 175.900 0.203 0.000 1.154 388 Y CA 2.294 60.553 58.100 0.264 0.000 1.149 388 Y CB -0.402 38.187 38.460 0.214 0.000 0.976 388 Y HN 0.253 nan 8.280 nan 0.000 0.505 389 Q N 0.392 120.399 119.800 0.345 0.000 2.030 389 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 389 Q C 2.231 178.324 176.000 0.155 0.000 0.986 389 Q CA 2.420 58.365 55.803 0.237 0.000 0.843 389 Q CB -0.881 28.009 28.738 0.255 0.000 0.904 389 Q HN 0.296 nan 8.270 nan 0.000 0.420 390 V N 0.091 120.030 119.914 0.041 0.000 2.287 390 V HA -0.227 3.894 4.120 0.001 0.000 0.248 390 V C 2.055 178.041 176.094 -0.180 0.000 1.053 390 V CA 2.057 64.255 62.300 -0.170 0.000 1.027 390 V CB -0.661 30.887 31.823 -0.459 0.000 0.646 390 V HN 0.337 nan 8.190 nan 0.000 0.447 391 F N -0.073 119.884 119.950 0.011 0.000 2.293 391 F HA -0.004 4.524 4.527 0.001 0.000 0.297 391 F C 2.477 178.333 175.800 0.093 0.000 1.089 391 F CA 0.738 58.681 58.000 -0.094 0.000 1.377 391 F CB -0.555 38.073 39.000 -0.621 0.000 1.051 391 F HN 0.133 nan 8.300 nan 0.000 0.511 392 E N -0.570 119.815 120.200 0.310 0.000 2.085 392 E HA -0.282 4.069 4.350 0.001 0.000 0.194 392 E C 2.052 178.807 176.600 0.258 0.000 0.994 392 E CA 1.517 58.082 56.400 0.275 0.000 0.801 392 E CB -0.962 28.884 29.700 0.243 0.000 0.743 392 E HN 0.615 nan 8.360 nan 0.000 0.453 393 W N 1.243 122.580 121.300 0.062 0.000 2.378 393 W HA -0.157 4.503 4.660 0.001 0.000 0.313 393 W C 2.191 178.734 176.519 0.040 0.000 1.197 393 W CA 1.067 58.432 57.345 0.035 0.000 1.304 393 W CB -0.439 28.997 29.460 -0.039 0.000 1.148 393 W HN 0.081 nan 8.180 nan 0.000 0.494 394 L N 1.720 123.032 121.223 0.149 0.000 2.083 394 L HA -0.219 4.122 4.340 0.001 0.000 0.209 394 L C 1.956 178.807 176.870 -0.031 0.000 1.083 394 L CA 2.116 56.872 54.840 -0.140 0.000 0.752 394 L CB -1.278 40.743 42.059 -0.064 0.000 0.899 394 L HN -0.040 nan 8.230 nan 0.000 0.433 395 N N -1.063 117.759 118.700 0.204 0.000 2.069 395 N HA -0.258 4.483 4.740 0.001 0.000 0.191 395 N C 1.933 177.512 175.510 0.116 0.000 1.031 395 N CA 1.636 54.831 53.050 0.242 0.000 0.852 395 N CB -0.521 38.126 38.487 0.265 0.000 1.018 395 N HN 0.551 nan 8.380 nan 0.000 0.423 396 H N 0.596 119.639 119.070 -0.045 0.000 2.290 396 H HA -0.082 4.474 4.556 0.001 0.000 0.298 396 H C 1.700 176.926 175.328 -0.169 0.000 1.087 396 H CA 1.380 57.364 56.048 -0.106 0.000 1.291 396 H CB -0.005 29.669 29.762 -0.148 0.000 1.369 396 H HN 0.059 nan 8.280 nan 0.000 0.492 397 I N 0.327 120.610 120.570 -0.478 0.000 2.208 397 I HA -0.263 3.908 4.170 0.001 0.000 0.245 397 I C 2.231 178.293 176.117 -0.092 0.000 1.097 397 I CA 1.066 62.054 61.300 -0.521 0.000 1.363 397 I CB -1.074 36.381 38.000 -0.909 0.000 1.051 397 I HN 0.225 nan 8.210 nan 0.000 0.413 398 F N 0.746 120.607 119.950 -0.149 0.000 2.287 398 F HA 0.117 4.645 4.527 0.001 0.000 0.276 398 F C 2.498 178.270 175.800 -0.048 0.000 1.047 398 F CA 0.360 58.335 58.000 -0.042 0.000 1.194 398 F CB -1.256 37.799 39.000 0.092 0.000 1.118 398 F HN -0.084 nan 8.300 nan 0.000 0.556 399 K N 0.711 121.231 120.400 0.201 0.000 2.000 399 K HA -0.192 4.128 4.320 0.001 0.000 0.218 399 K C 0.886 177.499 176.600 0.021 0.000 1.053 399 K CA 1.503 57.834 56.287 0.074 0.000 0.946 399 K CB -0.161 32.382 32.500 0.072 0.000 0.723 399 K HN 0.100 nan 8.250 nan 0.000 0.446 400 K N 0.000 120.391 120.400 -0.015 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 400 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543