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 2byl_1_A DATA FIRST_RESID 36 DATA SEQUENCE GPPTSDDIFE REYKYGAHNA HPLPVALERG KGIYLWDVEG RKYFDFLSSI DATA SEQUENCE SAVNQGHCHP KIVNALKSQV DKLTLTSRAF YNNVLGEYEE YITKLFNYHK DATA SEQUENCE VLPMNTGVEA GETACKLARK WGYTVKGIQK YKAKIVFAAG NFWGRTLSAI DATA SEQUENCE SSSTDPTSYD GFGPFMPGFD IIPYNDLPAL ERALQDPNVA AFMVEPIQGE DATA SEQUENCE AGVVVPDPGY LMGVRELCTR HQVLFIADEI QTGLARTGRW LAVDYENVRP DATA SEQUENCE DIVLLGKALS GGLYPVSAVL CDDDIMLTIK PGEHFSTYGG NPLGCRVAIA DATA SEQUENCE ALEVLEEENL AENADKLGII LRNELMKLPS DVVTAVRGKG LLNAIVIKET DATA SEQUENCE KDWDAWKVCL RLRDNGLLAK PTHGDIIRFA PPLVIKEDEL RESIEIINKT DATA SEQUENCE ILSF 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 36 G C 0.000 174.893 174.900 -0.011 0.000 0.946 36 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 37 P HA 0.584 nan 4.420 nan 0.000 0.276 37 P C -2.595 174.693 177.300 -0.021 0.000 1.261 37 P CA -1.107 61.984 63.100 -0.016 0.000 0.800 37 P CB -0.283 31.407 31.700 -0.018 0.000 1.066 38 P HA 0.044 nan 4.420 nan 0.000 0.264 38 P C 0.098 177.364 177.300 -0.057 0.000 1.183 38 P CA 0.113 63.190 63.100 -0.038 0.000 0.763 38 P CB -0.030 31.646 31.700 -0.040 0.000 0.807 39 T N -1.164 113.347 114.554 -0.072 0.000 2.824 39 T HA 0.181 4.531 4.350 -0.000 0.000 0.277 39 T C 1.333 175.912 174.700 -0.201 0.000 0.975 39 T CA -0.388 61.654 62.100 -0.097 0.000 0.966 39 T CB 0.404 69.229 68.868 -0.072 0.000 1.054 39 T HN 0.150 nan 8.240 nan 0.000 0.533 40 S N 0.613 116.154 115.700 -0.266 0.000 2.359 40 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 40 S C 1.683 175.665 174.600 -1.029 0.000 1.035 40 S CA 1.448 59.275 58.200 -0.621 0.000 1.018 40 S CB -0.667 62.285 63.200 -0.413 0.000 0.876 40 S HN 0.784 nan 8.310 nan 0.000 0.448 41 D N 1.312 121.448 120.400 -0.441 0.000 2.144 41 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 41 D C 1.619 177.845 176.300 -0.123 0.000 0.984 41 D CA 0.912 54.818 54.000 -0.155 0.000 0.834 41 D CB -0.517 40.293 40.800 0.017 0.000 0.955 41 D HN 0.251 nan 8.370 nan 0.000 0.465 42 D N 0.194 120.515 120.400 -0.133 0.000 2.116 42 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 42 D C 2.276 178.544 176.300 -0.053 0.000 0.998 42 D CA 0.564 54.526 54.000 -0.062 0.000 0.836 42 D CB -0.295 40.472 40.800 -0.055 0.000 0.951 42 D HN 0.279 nan 8.370 nan 0.000 0.449 43 I N 0.238 120.707 120.570 -0.167 0.000 2.252 43 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 43 I C 2.064 178.211 176.117 0.050 0.000 1.102 43 I CA 0.624 61.863 61.300 -0.102 0.000 1.385 43 I CB -0.147 37.740 38.000 -0.189 0.000 1.064 43 I HN -0.102 nan 8.210 nan 0.000 0.414 44 F N 0.825 120.803 119.950 0.047 0.000 2.134 44 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 44 F C 2.629 178.469 175.800 0.067 0.000 1.097 44 F CA 1.057 59.084 58.000 0.045 0.000 1.264 44 F CB -1.059 37.950 39.000 0.015 0.000 1.001 44 F HN 0.074 nan 8.300 nan 0.000 0.479 45 E N 0.073 120.406 120.200 0.220 0.000 2.107 45 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 45 E C 2.427 179.140 176.600 0.188 0.000 0.982 45 E CA 0.448 56.946 56.400 0.164 0.000 0.809 45 E CB -0.241 29.514 29.700 0.091 0.000 0.756 45 E HN 0.349 nan 8.360 nan 0.000 0.459 46 R N 0.991 121.601 120.500 0.183 0.000 2.081 46 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 46 R C 2.015 178.484 176.300 0.281 0.000 1.131 46 R CA 1.363 57.612 56.100 0.248 0.000 0.960 46 R CB 0.091 30.520 30.300 0.216 0.000 0.856 46 R HN 0.124 nan 8.270 nan 0.000 0.436 47 E N -0.796 119.546 120.200 0.237 0.000 2.106 47 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 47 E C 1.677 178.406 176.600 0.215 0.000 0.984 47 E CA 1.124 57.656 56.400 0.220 0.000 0.806 47 E CB -0.174 29.644 29.700 0.196 0.000 0.750 47 E HN 0.395 nan 8.360 nan 0.000 0.458 48 Y N 1.901 122.253 120.300 0.085 0.000 2.207 48 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 48 Y C 2.372 178.352 175.900 0.133 0.000 1.156 48 Y CA 1.914 60.051 58.100 0.061 0.000 1.182 48 Y CB 0.090 38.540 38.460 -0.018 0.000 0.979 48 Y HN -0.161 nan 8.280 nan 0.000 0.521 49 K N -1.427 119.013 120.400 0.066 0.000 2.062 49 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 49 K C 0.934 177.293 176.600 -0.402 0.000 1.051 49 K CA 1.787 57.903 56.287 -0.284 0.000 0.941 49 K CB -0.247 31.887 32.500 -0.611 0.000 0.719 49 K HN 0.361 nan 8.250 nan 0.000 0.440 50 Y N -0.953 119.391 120.300 0.072 0.000 2.445 50 Y HA 0.356 4.906 4.550 -0.000 0.000 0.247 50 Y C 0.741 176.660 175.900 0.031 0.000 1.129 50 Y CA -0.265 57.858 58.100 0.039 0.000 1.251 50 Y CB 1.179 39.663 38.460 0.041 0.000 1.176 50 Y HN 0.012 nan 8.280 nan 0.000 0.522 51 G N 0.118 109.017 108.800 0.164 0.000 2.432 51 G HA2 0.618 4.578 3.960 -0.000 0.000 0.331 51 G HA3 0.618 4.578 3.960 -0.000 0.000 0.331 51 G C -0.593 174.370 174.900 0.105 0.000 1.170 51 G CA -0.529 44.648 45.100 0.128 0.000 0.943 51 G HN 0.225 nan 8.290 nan 0.000 0.483 52 A N 0.342 123.202 122.820 0.068 0.000 2.507 52 A HA 0.337 4.657 4.320 -0.000 0.000 0.235 52 A C 0.186 177.885 177.584 0.193 0.000 1.070 52 A CA -0.083 51.977 52.037 0.038 0.000 0.768 52 A CB 0.031 19.046 19.000 0.024 0.000 1.011 52 A HN 0.715 nan 8.150 nan 0.000 0.502 53 H N 1.769 120.808 119.070 -0.052 0.000 2.713 53 H HA 0.090 4.646 4.556 -0.000 0.000 0.294 53 H C 0.958 176.290 175.328 0.007 0.000 1.366 53 H CA 0.122 56.150 56.048 -0.035 0.000 1.139 53 H CB -0.225 29.490 29.762 -0.078 0.000 1.487 53 H HN 0.769 nan 8.280 nan 0.000 0.504 54 N N -0.553 118.225 118.700 0.129 0.000 2.356 54 N HA 0.063 4.803 4.740 -0.000 0.000 0.178 54 N C 0.731 176.290 175.510 0.083 0.000 1.075 54 N CA 0.034 53.139 53.050 0.091 0.000 0.889 54 N CB 0.620 39.147 38.487 0.066 0.000 0.999 54 N HN 0.154 nan 8.380 nan 0.000 0.464 55 A N 0.510 123.382 122.820 0.087 0.000 2.279 55 A HA 0.384 4.704 4.320 -0.000 0.000 0.303 55 A C -0.956 176.707 177.584 0.131 0.000 1.108 55 A CA -0.386 51.705 52.037 0.089 0.000 0.830 55 A CB 0.330 19.371 19.000 0.069 0.000 1.106 55 A HN 0.457 nan 8.150 nan 0.000 0.493 56 H N 1.652 120.731 119.070 0.015 0.000 2.340 56 H HA 0.452 5.008 4.556 -0.000 0.000 0.233 56 H C -2.556 172.832 175.328 0.101 0.000 1.435 56 H CA -2.027 54.031 56.048 0.017 0.000 1.389 56 H CB 0.241 29.987 29.762 -0.027 0.000 1.491 56 H HN 0.474 nan 8.280 nan 0.000 0.518 57 P HA 0.131 nan 4.420 nan 0.000 0.281 57 P C -0.368 176.890 177.300 -0.071 0.000 1.249 57 P CA -0.831 62.233 63.100 -0.060 0.000 0.810 57 P CB 1.895 33.571 31.700 -0.039 0.000 1.008 58 L N 4.390 125.523 121.223 -0.150 0.000 2.410 58 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 58 L C -1.952 174.782 176.870 -0.226 0.000 1.152 58 L CA -1.715 52.943 54.840 -0.303 0.000 0.855 58 L CB -0.137 41.644 42.059 -0.465 0.000 1.129 58 L HN 0.271 nan 8.230 nan 0.000 0.463 59 P HA 0.123 nan 4.420 nan 0.000 0.263 59 P C -1.485 175.794 177.300 -0.036 0.000 1.601 59 P CA 0.092 62.947 63.100 -0.409 0.000 1.161 59 P CB -0.136 31.260 31.700 -0.507 0.000 1.730 60 V N 0.249 120.222 119.914 0.099 0.000 2.851 60 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 60 V C -0.379 175.847 176.094 0.222 0.000 1.129 60 V CA -1.471 60.924 62.300 0.159 0.000 0.932 60 V CB 1.916 33.637 31.823 -0.170 0.000 1.024 60 V HN 0.345 nan 8.190 nan 0.000 0.426 61 A N 5.392 128.312 122.820 0.167 0.000 2.394 61 A HA 0.777 5.096 4.320 -0.000 0.000 0.333 61 A C -0.640 176.973 177.584 0.049 0.000 1.397 61 A CA -0.441 51.645 52.037 0.081 0.000 0.884 61 A CB 0.156 19.078 19.000 -0.131 0.000 1.147 61 A HN 0.693 nan 8.150 nan 0.000 0.505 62 L N 2.161 123.414 121.223 0.050 0.000 2.334 62 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 62 L C 1.220 178.128 176.870 0.064 0.000 1.075 62 L CA 0.348 55.224 54.840 0.061 0.000 0.804 62 L CB 0.840 42.913 42.059 0.024 0.000 1.174 62 L HN 0.943 nan 8.230 nan 0.000 0.438 63 E N 1.230 121.484 120.200 0.091 0.000 2.541 63 E HA 0.208 4.558 4.350 -0.000 0.000 0.219 63 E C 0.394 177.039 176.600 0.076 0.000 0.922 63 E CA -0.375 56.064 56.400 0.066 0.000 1.095 63 E CB 1.060 30.787 29.700 0.045 0.000 1.112 63 E HN 0.513 nan 8.360 nan 0.000 0.516 64 R N 0.102 120.686 120.500 0.140 0.000 2.604 64 R HA 0.577 4.917 4.340 -0.000 0.000 0.270 64 R C -1.616 174.865 176.300 0.302 0.000 1.052 64 R CA -0.505 55.696 56.100 0.167 0.000 0.902 64 R CB 2.221 32.567 30.300 0.077 0.000 1.233 64 R HN 0.135 nan 8.270 nan 0.000 0.455 65 G N 2.507 111.438 108.800 0.218 0.000 2.719 65 G HA2 0.505 4.465 3.960 -0.000 0.000 0.298 65 G HA3 0.505 4.465 3.960 -0.000 0.000 0.298 65 G C -1.817 173.284 174.900 0.334 0.000 1.433 65 G CA -0.426 44.766 45.100 0.153 0.000 1.034 65 G HN 0.384 nan 8.290 nan 0.000 0.517 66 K N 1.660 122.355 120.400 0.492 0.000 2.601 66 K HA 0.654 4.974 4.320 -0.000 0.000 0.249 66 K C 0.800 177.620 176.600 0.368 0.000 0.966 66 K CA 0.805 57.338 56.287 0.411 0.000 0.827 66 K CB 1.341 34.084 32.500 0.405 0.000 1.178 66 K HN 1.671 nan 8.250 nan 0.000 0.437 67 G N 3.727 112.695 108.800 0.279 0.000 2.565 67 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.295 67 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.295 67 G C 0.821 175.809 174.900 0.146 0.000 1.165 67 G CA 0.454 45.663 45.100 0.181 0.000 0.977 67 G HN 1.007 nan 8.290 nan 0.000 0.546 68 I N -1.711 118.846 120.570 -0.022 0.000 3.684 68 I HA 0.512 4.682 4.170 -0.000 0.000 0.304 68 I C 0.392 176.366 176.117 -0.239 0.000 1.278 68 I CA -0.049 61.159 61.300 -0.153 0.000 1.272 68 I CB -0.108 37.724 38.000 -0.280 0.000 1.029 68 I HN 0.221 nan 8.210 nan 0.000 0.458 69 Y N 1.511 121.818 120.300 0.011 0.000 2.446 69 Y HA 0.756 5.306 4.550 -0.000 0.000 0.338 69 Y C -0.293 175.375 175.900 -0.387 0.000 1.055 69 Y CA -1.107 56.796 58.100 -0.328 0.000 1.101 69 Y CB 1.751 39.812 38.460 -0.664 0.000 1.221 69 Y HN -0.094 nan 8.280 nan 0.000 0.460 70 L N 2.292 123.344 121.223 -0.285 0.000 2.381 70 L HA 0.500 4.839 4.340 -0.000 0.000 0.268 70 L C -1.192 175.548 176.870 -0.216 0.000 0.997 70 L CA -0.696 54.045 54.840 -0.165 0.000 0.818 70 L CB 2.103 44.131 42.059 -0.051 0.000 1.310 70 L HN 0.529 nan 8.230 nan 0.000 0.416 71 W N 1.532 122.899 121.300 0.111 0.000 2.702 71 W HA 0.274 4.934 4.660 -0.000 0.000 0.331 71 W C -0.510 176.089 176.519 0.133 0.000 1.049 71 W CA -0.780 56.636 57.345 0.117 0.000 1.230 71 W CB 2.295 31.767 29.460 0.020 0.000 1.408 71 W HN 0.523 nan 8.180 nan 0.000 0.492 72 D N -0.732 119.909 120.400 0.403 0.000 2.451 72 D HA 0.169 4.808 4.640 -0.000 0.000 0.259 72 D C 1.091 177.495 176.300 0.172 0.000 1.201 72 D CA -0.516 53.641 54.000 0.261 0.000 1.028 72 D CB 0.332 41.305 40.800 0.288 0.000 1.095 72 D HN 0.125 nan 8.370 nan 0.000 0.539 73 V N -2.692 117.276 119.914 0.089 0.000 2.913 73 V HA -0.060 4.060 4.120 -0.000 0.000 0.260 73 V C 1.256 177.370 176.094 0.034 0.000 1.098 73 V CA 1.302 63.625 62.300 0.039 0.000 1.121 73 V CB -1.094 30.720 31.823 -0.015 0.000 0.714 73 V HN 0.412 nan 8.190 nan 0.000 0.487 74 E N 1.246 121.478 120.200 0.054 0.000 2.489 74 E HA 0.342 4.692 4.350 -0.000 0.000 0.193 74 E C 1.749 178.380 176.600 0.052 0.000 1.057 74 E CA 0.809 57.234 56.400 0.041 0.000 0.866 74 E CB 0.046 29.770 29.700 0.041 0.000 0.916 74 E HN 0.812 nan 8.360 nan 0.000 0.500 75 G N 1.079 109.936 108.800 0.095 0.000 2.176 75 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.253 75 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.253 75 G C 0.162 175.162 174.900 0.167 0.000 0.979 75 G CA -0.059 45.114 45.100 0.123 0.000 0.641 75 G HN 0.199 nan 8.290 nan 0.000 0.530 76 R N 0.404 120.956 120.500 0.087 0.000 2.543 76 R HA 0.445 4.785 4.340 -0.000 0.000 0.277 76 R C 0.432 176.580 176.300 -0.254 0.000 1.074 76 R CA 0.126 56.161 56.100 -0.109 0.000 1.076 76 R CB 0.670 30.854 30.300 -0.193 0.000 0.993 76 R HN 0.262 nan 8.270 nan 0.000 0.459 77 K N 2.755 122.854 120.400 -0.502 0.000 2.206 77 K HA 0.267 4.587 4.320 -0.000 0.000 0.264 77 K C -1.445 174.660 176.600 -0.824 0.000 0.967 77 K CA -0.471 55.364 56.287 -0.752 0.000 0.844 77 K CB 0.800 32.895 32.500 -0.676 0.000 1.099 77 K HN 0.387 nan 8.250 nan 0.000 0.441 78 Y N 2.367 122.428 120.300 -0.399 0.000 2.462 78 Y HA 0.363 4.912 4.550 -0.000 0.000 0.346 78 Y C -0.472 175.352 175.900 -0.127 0.000 0.976 78 Y CA -0.968 57.024 58.100 -0.181 0.000 1.044 78 Y CB 1.060 39.475 38.460 -0.074 0.000 1.230 78 Y HN 0.389 nan 8.280 nan 0.000 0.455 79 F N 1.801 121.886 119.950 0.225 0.000 2.495 79 F HA 0.079 4.606 4.527 -0.000 0.000 0.365 79 F C 0.642 176.585 175.800 0.239 0.000 1.090 79 F CA -0.239 57.876 58.000 0.193 0.000 1.235 79 F CB 0.357 39.458 39.000 0.168 0.000 1.119 79 F HN 0.410 nan 8.300 nan 0.000 0.562 80 D N 3.644 124.264 120.400 0.367 0.000 2.339 80 D HA 0.083 4.723 4.640 -0.000 0.000 0.241 80 D C -0.389 176.130 176.300 0.365 0.000 1.183 80 D CA 0.072 54.260 54.000 0.313 0.000 0.859 80 D CB 0.022 40.981 40.800 0.265 0.000 1.067 80 D HN 0.295 nan 8.370 nan 0.000 0.484 81 F N 3.727 123.757 119.950 0.132 0.000 2.772 81 F HA 0.210 4.737 4.527 -0.000 0.000 0.302 81 F C 0.920 176.795 175.800 0.125 0.000 1.136 81 F CA -0.303 57.782 58.000 0.142 0.000 1.322 81 F CB 0.521 39.646 39.000 0.208 0.000 0.967 81 F HN 0.333 nan 8.300 nan 0.000 0.513 82 L N -1.124 120.190 121.223 0.150 0.000 2.902 82 L HA 0.310 4.650 4.340 -0.000 0.000 0.254 82 L C 1.185 178.071 176.870 0.026 0.000 1.115 82 L CA 0.672 55.553 54.840 0.069 0.000 0.947 82 L CB -0.141 41.949 42.059 0.052 0.000 1.369 82 L HN -0.045 nan 8.230 nan 0.000 0.538 83 S N 0.576 116.293 115.700 0.029 0.000 3.521 83 S HA -0.211 4.259 4.470 -0.000 0.000 0.362 83 S C 0.683 175.278 174.600 -0.007 0.000 1.044 83 S CA 0.773 58.958 58.200 -0.025 0.000 1.091 83 S CB -2.016 61.141 63.200 -0.071 0.000 0.908 83 S HN 0.576 nan 8.310 nan 0.000 0.473 84 S N -0.207 115.524 115.700 0.050 0.000 3.631 84 S HA -0.211 4.259 4.470 -0.000 0.000 0.366 84 S C 0.469 175.082 174.600 0.021 0.000 0.993 84 S CA 0.558 58.789 58.200 0.051 0.000 1.167 84 S CB -1.441 61.803 63.200 0.073 0.000 0.909 84 S HN 1.366 nan 8.310 nan 0.000 0.478 85 I N -2.227 118.347 120.570 0.006 0.000 6.341 85 I HA -0.266 3.904 4.170 -0.000 0.000 0.126 85 I C 0.875 176.994 176.117 0.004 0.000 1.823 85 I CA 0.926 62.221 61.300 -0.008 0.000 2.045 85 I CB -3.145 34.843 38.000 -0.020 0.000 3.471 85 I HN 0.823 nan 8.210 nan 0.000 0.172 86 S N -1.117 114.581 115.700 -0.003 0.000 3.587 86 S HA -0.248 4.222 4.470 -0.000 0.000 0.337 86 S C 1.405 176.011 174.600 0.010 0.000 1.119 86 S CA 1.449 59.648 58.200 -0.002 0.000 0.976 86 S CB -1.029 62.179 63.200 0.012 0.000 0.922 86 S HN 1.228 nan 8.310 nan 0.000 0.503 87 A N -0.093 122.730 122.820 0.005 0.000 2.169 87 A HA 0.480 4.800 4.320 -0.000 0.000 0.210 87 A C 1.194 178.772 177.584 -0.010 0.000 1.168 87 A CA 0.817 52.864 52.037 0.016 0.000 0.813 87 A CB 0.303 19.322 19.000 0.031 0.000 0.861 87 A HN 1.425 nan 8.150 nan 0.000 0.481 88 V N -2.127 117.747 119.914 -0.066 0.000 2.592 88 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 88 V C 0.249 176.272 176.094 -0.118 0.000 1.087 88 V CA -0.528 61.694 62.300 -0.130 0.000 1.282 88 V CB -0.701 30.917 31.823 -0.340 0.000 1.543 88 V HN 0.184 nan 8.190 nan 0.000 0.606 89 N N 1.906 120.571 118.700 -0.058 0.000 2.192 89 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 89 N C 1.483 176.964 175.510 -0.049 0.000 1.013 89 N CA 1.866 54.885 53.050 -0.051 0.000 0.863 89 N CB -0.240 38.233 38.487 -0.023 0.000 0.990 89 N HN 0.735 nan 8.380 nan 0.000 0.430 90 Q N -0.300 119.479 119.800 -0.035 0.000 2.444 90 Q HA 0.333 4.673 4.340 -0.000 0.000 0.206 90 Q C 0.545 176.586 176.000 0.069 0.000 0.948 90 Q CA 0.347 56.143 55.803 -0.012 0.000 0.946 90 Q CB 0.217 28.918 28.738 -0.062 0.000 1.027 90 Q HN 0.349 nan 8.270 nan 0.000 0.513 91 G N -0.017 108.780 108.800 -0.005 0.000 2.712 91 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 91 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 91 G C -1.294 173.603 174.900 -0.006 0.000 1.321 91 G CA -0.982 44.121 45.100 0.004 0.000 0.813 91 G HN 0.371 nan 8.290 nan 0.000 0.599 92 H N -0.955 118.185 119.070 0.117 0.000 2.764 92 H HA 0.404 4.959 4.556 -0.000 0.000 0.341 92 H C 1.356 176.769 175.328 0.142 0.000 1.072 92 H CA 0.903 57.029 56.048 0.129 0.000 1.444 92 H CB 0.672 30.519 29.762 0.140 0.000 1.458 92 H HN 1.258 nan 8.280 nan 0.000 0.572 93 C N 3.087 122.535 119.300 0.246 0.000 4.209 93 C HA -0.199 4.260 4.460 -0.000 0.000 0.305 93 C C 0.601 175.689 174.990 0.163 0.000 1.339 93 C CA 0.095 59.225 59.018 0.187 0.000 2.062 93 C CB -2.729 25.112 27.740 0.168 0.000 1.307 93 C HN 0.834 nan 8.230 nan 0.000 0.706 94 H N 1.528 120.655 119.070 0.095 0.000 3.046 94 H HA 0.087 4.643 4.556 -0.000 0.000 0.303 94 H C -1.107 174.262 175.328 0.070 0.000 1.002 94 H CA -0.395 55.700 56.048 0.078 0.000 1.460 94 H CB 1.042 30.841 29.762 0.063 0.000 1.493 94 H HN 0.237 nan 8.280 nan 0.000 0.559 95 P HA -0.159 nan 4.420 nan 0.000 0.218 95 P C 1.434 178.802 177.300 0.115 0.000 1.148 95 P CA 1.620 64.721 63.100 0.002 0.000 0.822 95 P CB 0.220 31.875 31.700 -0.075 0.000 0.784 96 K N -0.062 120.500 120.400 0.270 0.000 2.097 96 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 96 K C 1.839 178.544 176.600 0.174 0.000 1.050 96 K CA 1.221 57.651 56.287 0.237 0.000 0.938 96 K CB -0.453 32.216 32.500 0.282 0.000 0.718 96 K HN 0.070 nan 8.250 nan 0.000 0.442 97 I N 0.087 120.784 120.570 0.212 0.000 2.400 97 I HA -0.164 4.005 4.170 -0.000 0.000 0.248 97 I C 2.067 178.248 176.117 0.107 0.000 1.109 97 I CA 0.337 61.711 61.300 0.123 0.000 1.425 97 I CB -0.150 37.917 38.000 0.111 0.000 1.094 97 I HN -0.077 nan 8.210 nan 0.000 0.425 98 V N 1.637 121.624 119.914 0.122 0.000 2.282 98 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 98 V C 2.387 178.523 176.094 0.071 0.000 1.057 98 V CA 2.328 64.684 62.300 0.093 0.000 1.032 98 V CB -0.940 30.936 31.823 0.087 0.000 0.645 98 V HN 0.562 nan 8.190 nan 0.000 0.447 99 N N 0.222 118.964 118.700 0.070 0.000 2.120 99 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 99 N C 1.893 177.428 175.510 0.042 0.000 1.024 99 N CA 1.642 54.723 53.050 0.051 0.000 0.852 99 N CB -0.024 38.493 38.487 0.050 0.000 1.003 99 N HN 0.470 nan 8.380 nan 0.000 0.424 100 A N 1.341 124.187 122.820 0.044 0.000 1.908 100 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 100 A C 2.239 179.833 177.584 0.018 0.000 1.181 100 A CA 0.952 53.004 52.037 0.024 0.000 0.627 100 A CB -0.750 18.262 19.000 0.019 0.000 0.818 100 A HN 0.360 nan 8.150 nan 0.000 0.445 101 L N -0.192 121.051 121.223 0.033 0.000 1.994 101 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 101 L C 2.326 179.219 176.870 0.037 0.000 1.071 101 L CA 2.259 57.120 54.840 0.036 0.000 0.745 101 L CB -0.422 41.678 42.059 0.069 0.000 0.892 101 L HN 0.316 nan 8.230 nan 0.000 0.431 102 K N -1.237 119.188 120.400 0.041 0.000 2.152 102 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 102 K C 2.341 178.957 176.600 0.027 0.000 1.048 102 K CA 1.447 57.755 56.287 0.036 0.000 0.933 102 K CB -0.287 32.234 32.500 0.035 0.000 0.721 102 K HN 0.383 nan 8.250 nan 0.000 0.447 103 S N 0.782 116.496 115.700 0.022 0.000 2.371 103 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 103 S C 2.049 176.656 174.600 0.012 0.000 1.029 103 S CA 1.264 59.473 58.200 0.016 0.000 0.978 103 S CB 0.019 63.227 63.200 0.013 0.000 0.833 103 S HN 0.220 nan 8.310 nan 0.000 0.466 104 Q N 0.646 120.450 119.800 0.008 0.000 2.269 104 Q HA 0.145 4.485 4.340 -0.000 0.000 0.201 104 Q C 1.874 177.881 176.000 0.012 0.000 0.946 104 Q CA 1.111 56.915 55.803 0.002 0.000 0.877 104 Q CB -0.654 28.073 28.738 -0.018 0.000 0.963 104 Q HN 0.366 nan 8.270 nan 0.000 0.472 105 V N 0.795 120.723 119.914 0.022 0.000 2.720 105 V HA -0.195 3.924 4.120 -0.000 0.000 0.256 105 V C 0.843 176.957 176.094 0.033 0.000 1.082 105 V CA 2.189 64.512 62.300 0.037 0.000 1.101 105 V CB -0.261 31.593 31.823 0.051 0.000 0.693 105 V HN 0.393 nan 8.190 nan 0.000 0.479 106 D N -0.922 119.493 120.400 0.026 0.000 2.348 106 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 106 D C 1.974 178.285 176.300 0.019 0.000 0.998 106 D CA 0.583 54.597 54.000 0.022 0.000 0.873 106 D CB 0.293 41.104 40.800 0.019 0.000 0.925 106 D HN 0.542 nan 8.370 nan 0.000 0.524 107 K N -0.364 120.047 120.400 0.018 0.000 2.161 107 K HA 0.280 4.600 4.320 -0.000 0.000 0.205 107 K C 0.692 177.302 176.600 0.018 0.000 1.035 107 K CA 0.234 56.529 56.287 0.015 0.000 0.970 107 K CB 1.503 34.009 32.500 0.011 0.000 0.866 107 K HN -0.072 nan 8.250 nan 0.000 0.461 108 L N 0.871 122.106 121.223 0.020 0.000 2.666 108 L HA 0.095 4.434 4.340 -0.000 0.000 0.259 108 L C -0.256 176.630 176.870 0.026 0.000 0.919 108 L CA -0.066 54.789 54.840 0.025 0.000 0.927 108 L CB 2.275 44.347 42.059 0.022 0.000 1.423 108 L HN 0.313 nan 8.230 nan 0.000 0.426 109 T N 0.966 115.544 114.554 0.039 0.000 2.964 109 T HA 0.316 4.665 4.350 -0.000 0.000 0.250 109 T C -0.228 174.505 174.700 0.055 0.000 0.982 109 T CA -0.057 62.075 62.100 0.054 0.000 0.959 109 T CB 0.827 69.755 68.868 0.100 0.000 1.141 109 T HN 0.262 nan 8.240 nan 0.000 0.494 110 L N 1.692 122.935 121.223 0.034 0.000 2.676 110 L HA 0.562 4.902 4.340 -0.000 0.000 0.262 110 L C 0.432 177.297 176.870 -0.008 0.000 0.932 110 L CA 0.265 55.096 54.840 -0.014 0.000 0.932 110 L CB 1.879 43.888 42.059 -0.083 0.000 1.355 110 L HN 0.225 nan 8.230 nan 0.000 0.421 111 T N -0.458 114.095 114.554 -0.001 0.000 2.985 111 T HA 0.370 4.719 4.350 -0.000 0.000 0.254 111 T C 0.594 175.261 174.700 -0.055 0.000 1.021 111 T CA 0.481 62.614 62.100 0.055 0.000 0.957 111 T CB -0.277 68.684 68.868 0.156 0.000 1.047 111 T HN 1.801 nan 8.240 nan 0.000 0.511 112 S N 1.364 116.993 115.700 -0.118 0.000 3.795 112 S HA -0.216 4.253 4.470 -0.000 0.000 0.682 112 S C 0.368 174.868 174.600 -0.168 0.000 1.792 112 S CA -0.077 58.032 58.200 -0.151 0.000 1.892 112 S CB -0.743 62.353 63.200 -0.173 0.000 0.343 112 S HN 0.438 nan 8.310 nan 0.000 1.341 113 R N 1.069 121.450 120.500 -0.198 0.000 2.320 113 R HA 0.313 4.652 4.340 -0.000 0.000 0.211 113 R C 2.307 178.322 176.300 -0.474 0.000 0.931 113 R CA 0.840 56.749 56.100 -0.318 0.000 1.071 113 R CB -1.305 28.792 30.300 -0.339 0.000 1.025 113 R HN 0.805 nan 8.270 nan 0.000 0.495 114 A N 0.242 122.772 122.820 -0.483 0.000 2.067 114 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 114 A C 0.184 177.405 177.584 -0.606 0.000 1.158 114 A CA 1.036 52.700 52.037 -0.620 0.000 0.661 114 A CB 0.024 18.543 19.000 -0.801 0.000 0.801 114 A HN 0.072 nan 8.150 nan 0.000 0.452 115 F N -3.587 116.275 119.950 -0.147 0.000 2.620 115 F HA 0.592 5.119 4.527 -0.000 0.000 0.320 115 F C -0.547 175.189 175.800 -0.107 0.000 1.069 115 F CA -2.130 55.825 58.000 -0.074 0.000 0.953 115 F CB 0.539 39.535 39.000 -0.006 0.000 1.322 115 F HN -0.012 nan 8.300 nan 0.000 0.479 116 Y N 0.895 121.298 120.300 0.171 0.000 2.299 116 Y HA 0.328 4.878 4.550 -0.000 0.000 0.326 116 Y C 0.378 176.324 175.900 0.076 0.000 1.164 116 Y CA -0.535 57.614 58.100 0.082 0.000 1.234 116 Y CB 0.781 39.271 38.460 0.050 0.000 1.219 116 Y HN 0.602 nan 8.280 nan 0.000 0.497 117 N N -0.144 118.679 118.700 0.204 0.000 2.477 117 N HA 0.186 4.926 4.740 -0.000 0.000 0.284 117 N C -0.097 175.487 175.510 0.124 0.000 1.182 117 N CA -0.769 52.360 53.050 0.132 0.000 0.949 117 N CB 0.695 39.231 38.487 0.082 0.000 1.204 117 N HN 0.652 nan 8.380 nan 0.000 0.526 118 N N -0.381 118.365 118.700 0.077 0.000 2.463 118 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 118 N C 0.219 175.764 175.510 0.059 0.000 1.078 118 N CA 0.071 53.156 53.050 0.058 0.000 0.902 118 N CB 0.194 38.700 38.487 0.032 0.000 0.970 118 N HN 0.268 nan 8.380 nan 0.000 0.451 119 V N 0.127 120.077 119.914 0.061 0.000 2.685 119 V HA 0.003 4.122 4.120 -0.000 0.000 0.244 119 V C 2.170 178.326 176.094 0.104 0.000 1.054 119 V CA 0.311 62.647 62.300 0.059 0.000 1.076 119 V CB -0.426 31.411 31.823 0.024 0.000 0.725 119 V HN 0.241 nan 8.190 nan 0.000 0.467 120 L N 2.217 123.509 121.223 0.115 0.000 2.013 120 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 120 L C 2.295 179.292 176.870 0.212 0.000 1.073 120 L CA 2.648 57.592 54.840 0.173 0.000 0.753 120 L CB -1.343 40.803 42.059 0.144 0.000 0.890 120 L HN 0.287 nan 8.230 nan 0.000 0.432 121 G N -1.489 107.405 108.800 0.157 0.000 2.432 121 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.219 121 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.219 121 G C 1.513 176.480 174.900 0.111 0.000 1.135 121 G CA 0.783 45.959 45.100 0.127 0.000 0.767 121 G HN 0.569 nan 8.290 nan 0.000 0.550 122 E N -0.701 119.569 120.200 0.117 0.000 2.047 122 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 122 E C 2.053 178.748 176.600 0.158 0.000 0.987 122 E CA 0.750 57.214 56.400 0.106 0.000 0.799 122 E CB -0.288 29.459 29.700 0.078 0.000 0.752 122 E HN 0.488 nan 8.360 nan 0.000 0.449 123 Y N 1.811 122.158 120.300 0.077 0.000 2.128 123 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 123 Y C 1.844 177.837 175.900 0.154 0.000 1.154 123 Y CA 2.254 60.426 58.100 0.121 0.000 1.149 123 Y CB -0.238 38.273 38.460 0.085 0.000 0.976 123 Y HN 0.080 nan 8.280 nan 0.000 0.505 124 E N -0.084 120.081 120.200 -0.057 0.000 2.051 124 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 124 E C 2.217 178.762 176.600 -0.092 0.000 0.991 124 E CA 1.414 57.727 56.400 -0.145 0.000 0.799 124 E CB -0.248 29.464 29.700 0.020 0.000 0.748 124 E HN 0.659 nan 8.360 nan 0.000 0.449 125 E N 0.031 120.229 120.200 -0.004 0.000 2.077 125 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 125 E C 1.973 178.578 176.600 0.008 0.000 0.989 125 E CA 1.003 57.410 56.400 0.011 0.000 0.800 125 E CB -0.133 29.592 29.700 0.040 0.000 0.746 125 E HN 0.271 nan 8.360 nan 0.000 0.452 126 Y N 1.030 121.274 120.300 -0.094 0.000 2.114 126 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 126 Y C 2.098 177.910 175.900 -0.146 0.000 1.143 126 Y CA 1.914 59.955 58.100 -0.099 0.000 1.135 126 Y CB -0.319 38.112 38.460 -0.048 0.000 0.980 126 Y HN 0.107 nan 8.280 nan 0.000 0.499 127 I N -0.339 120.070 120.570 -0.269 0.000 2.353 127 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 127 I C 2.295 178.330 176.117 -0.137 0.000 1.119 127 I CA 1.879 63.010 61.300 -0.282 0.000 1.417 127 I CB -0.431 37.362 38.000 -0.344 0.000 1.078 127 I HN 0.516 nan 8.210 nan 0.000 0.421 128 T N -1.494 112.985 114.554 -0.125 0.000 2.746 128 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 128 T C 1.885 176.544 174.700 -0.069 0.000 1.039 128 T CA 1.174 63.256 62.100 -0.030 0.000 1.142 128 T CB -0.432 68.433 68.868 -0.005 0.000 0.866 128 T HN 0.322 nan 8.240 nan 0.000 0.444 129 K N 0.561 120.874 120.400 -0.146 0.000 2.148 129 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 129 K C 2.353 178.766 176.600 -0.312 0.000 1.050 129 K CA 0.621 56.798 56.287 -0.182 0.000 0.942 129 K CB -0.333 32.075 32.500 -0.153 0.000 0.724 129 K HN 0.298 nan 8.250 nan 0.000 0.446 130 L N -0.046 120.886 121.223 -0.485 0.000 2.017 130 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 130 L C 1.634 177.983 176.870 -0.868 0.000 1.073 130 L CA 1.732 56.085 54.840 -0.812 0.000 0.745 130 L CB -0.073 41.286 42.059 -1.166 0.000 0.894 130 L HN 0.127 nan 8.230 nan 0.000 0.432 131 F N -0.906 118.833 119.950 -0.352 0.000 2.776 131 F HA 0.138 4.665 4.527 -0.000 0.000 0.300 131 F C 1.179 176.877 175.800 -0.170 0.000 1.116 131 F CA 0.014 57.893 58.000 -0.202 0.000 1.375 131 F CB -0.105 38.864 39.000 -0.053 0.000 1.109 131 F HN 0.176 nan 8.300 nan 0.000 0.585 132 N N 0.676 119.318 118.700 -0.096 0.000 2.771 132 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 132 N C -1.381 173.867 175.510 -0.437 0.000 1.069 132 N CA 0.279 53.190 53.050 -0.232 0.000 0.688 132 N CB -1.240 37.076 38.487 -0.285 0.000 0.928 132 N HN 0.274 nan 8.380 nan 0.000 0.551 133 Y N -0.700 119.547 120.300 -0.089 0.000 2.562 133 Y HA 0.317 4.867 4.550 -0.000 0.000 0.343 133 Y C 1.692 177.560 175.900 -0.053 0.000 1.025 133 Y CA -0.667 57.353 58.100 -0.134 0.000 1.082 133 Y CB 0.889 39.275 38.460 -0.123 0.000 1.264 133 Y HN 0.109 nan 8.280 nan 0.000 0.478 134 H N 0.238 119.364 119.070 0.093 0.000 2.321 134 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 134 H C -0.185 175.166 175.328 0.039 0.000 1.087 134 H CA 1.229 57.302 56.048 0.041 0.000 1.319 134 H CB 0.354 30.136 29.762 0.034 0.000 1.379 134 H HN 0.303 nan 8.280 nan 0.000 0.501 135 K N 0.240 120.745 120.400 0.176 0.000 2.512 135 K HA 0.493 4.813 4.320 -0.000 0.000 0.263 135 K C -1.691 174.927 176.600 0.030 0.000 0.966 135 K CA -0.732 55.610 56.287 0.091 0.000 0.851 135 K CB 3.752 36.308 32.500 0.093 0.000 1.395 135 K HN -0.132 nan 8.250 nan 0.000 0.440 136 V N 2.608 122.528 119.914 0.010 0.000 2.789 136 V HA 0.495 4.615 4.120 -0.000 0.000 0.311 136 V C -1.810 174.303 176.094 0.031 0.000 1.073 136 V CA -0.939 61.351 62.300 -0.016 0.000 0.921 136 V CB 1.875 33.668 31.823 -0.050 0.000 1.009 136 V HN 0.532 nan 8.190 nan 0.000 0.426 137 L N 9.301 130.543 121.223 0.032 0.000 2.298 137 L HA 0.765 5.104 4.340 -0.000 0.000 0.284 137 L C -2.646 174.291 176.870 0.110 0.000 1.013 137 L CA -2.466 52.421 54.840 0.079 0.000 0.824 137 L CB 1.562 43.659 42.059 0.064 0.000 1.221 137 L HN 0.498 nan 8.230 nan 0.000 0.418 138 P HA 0.371 nan 4.420 nan 0.000 0.286 138 P C -0.906 176.487 177.300 0.155 0.000 1.269 138 P CA -0.385 62.819 63.100 0.174 0.000 0.787 138 P CB 1.686 33.503 31.700 0.194 0.000 0.920 139 M N 2.449 122.135 119.600 0.143 0.000 2.812 139 M HA 0.322 4.802 4.480 -0.000 0.000 0.285 139 M C 1.169 177.548 176.300 0.132 0.000 1.216 139 M CA -0.760 54.625 55.300 0.142 0.000 0.749 139 M CB 0.989 33.677 32.600 0.146 0.000 1.756 139 M HN 0.206 nan 8.290 nan 0.000 0.439 140 N N -0.079 118.695 118.700 0.122 0.000 2.607 140 N HA 0.069 4.809 4.740 -0.000 0.000 0.207 140 N C 0.369 175.930 175.510 0.084 0.000 1.040 140 N CA 0.775 53.893 53.050 0.114 0.000 0.947 140 N CB 0.295 38.841 38.487 0.098 0.000 1.293 140 N HN 0.776 nan 8.380 nan 0.000 0.446 141 T N -2.393 112.203 114.554 0.070 0.000 2.952 141 T HA 0.543 4.893 4.350 -0.000 0.000 0.286 141 T C 1.357 176.105 174.700 0.081 0.000 1.024 141 T CA -0.491 61.646 62.100 0.061 0.000 1.029 141 T CB 1.934 70.825 68.868 0.038 0.000 1.094 141 T HN 0.105 nan 8.240 nan 0.000 0.515 142 G N 0.013 108.864 108.800 0.085 0.000 2.446 142 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 142 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 142 G C 1.481 176.462 174.900 0.134 0.000 1.168 142 G CA 0.862 46.023 45.100 0.103 0.000 0.771 142 G HN 0.701 nan 8.290 nan 0.000 0.551 143 V N 0.541 120.525 119.914 0.117 0.000 2.490 143 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 143 V C 2.631 178.852 176.094 0.211 0.000 1.061 143 V CA 2.601 64.996 62.300 0.158 0.000 1.064 143 V CB -0.313 31.496 31.823 -0.023 0.000 0.670 143 V HN 0.555 nan 8.190 nan 0.000 0.461 144 E N -0.156 120.128 120.200 0.141 0.000 2.153 144 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 144 E C 2.268 178.965 176.600 0.160 0.000 0.988 144 E CA 1.186 57.677 56.400 0.151 0.000 0.811 144 E CB -0.298 29.472 29.700 0.118 0.000 0.746 144 E HN 0.712 nan 8.360 nan 0.000 0.466 145 A N 1.103 123.998 122.820 0.124 0.000 1.898 145 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 145 A C 2.418 180.019 177.584 0.028 0.000 1.181 145 A CA 1.639 53.716 52.037 0.068 0.000 0.620 145 A CB -1.096 17.925 19.000 0.034 0.000 0.819 145 A HN 0.362 nan 8.150 nan 0.000 0.442 146 G N -0.337 108.509 108.800 0.078 0.000 2.446 146 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 146 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 146 G C 1.407 176.293 174.900 -0.024 0.000 1.168 146 G CA 0.977 46.029 45.100 -0.080 0.000 0.771 146 G HN 0.540 nan 8.290 nan 0.000 0.551 147 E N 0.288 120.671 120.200 0.305 0.000 2.085 147 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 147 E C 2.774 179.448 176.600 0.122 0.000 0.994 147 E CA 1.636 58.211 56.400 0.292 0.000 0.801 147 E CB -0.607 29.270 29.700 0.294 0.000 0.743 147 E HN 0.366 nan 8.360 nan 0.000 0.453 148 T N 1.357 115.951 114.554 0.066 0.000 2.746 148 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 148 T C 2.020 176.644 174.700 -0.128 0.000 1.039 148 T CA 1.496 63.535 62.100 -0.103 0.000 1.142 148 T CB -0.247 68.581 68.868 -0.067 0.000 0.866 148 T HN 0.281 nan 8.240 nan 0.000 0.444 149 A N 0.613 123.362 122.820 -0.119 0.000 1.933 149 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 149 A C 2.700 180.202 177.584 -0.137 0.000 1.175 149 A CA 1.522 53.461 52.037 -0.164 0.000 0.628 149 A CB -1.332 17.529 19.000 -0.231 0.000 0.814 149 A HN 0.639 nan 8.150 nan 0.000 0.444 150 C N -0.718 118.523 119.300 -0.098 0.000 2.425 150 C HA -0.071 4.388 4.460 -0.000 0.000 0.277 150 C C 2.702 177.728 174.990 0.061 0.000 1.280 150 C CA 1.301 60.322 59.018 0.004 0.000 1.744 150 C CB -1.032 26.803 27.740 0.159 0.000 1.989 150 C HN 0.614 nan 8.230 nan 0.000 0.491 151 K N 0.050 120.472 120.400 0.038 0.000 2.057 151 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 151 K C 1.895 178.514 176.600 0.032 0.000 1.050 151 K CA 0.910 57.223 56.287 0.044 0.000 0.935 151 K CB -0.273 32.217 32.500 -0.018 0.000 0.715 151 K HN 0.228 nan 8.250 nan 0.000 0.439 152 L N 1.116 122.323 121.223 -0.026 0.000 1.989 152 L HA -0.157 4.182 4.340 -0.000 0.000 0.211 152 L C 2.368 179.272 176.870 0.056 0.000 1.071 152 L CA 1.855 56.694 54.840 -0.003 0.000 0.749 152 L CB -1.240 40.776 42.059 -0.072 0.000 0.890 152 L HN 0.148 nan 8.230 nan 0.000 0.431 153 A N -0.824 121.999 122.820 0.004 0.000 1.908 153 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 153 A C 2.453 180.102 177.584 0.108 0.000 1.181 153 A CA 1.808 53.867 52.037 0.036 0.000 0.627 153 A CB -0.454 18.517 19.000 -0.047 0.000 0.818 153 A HN 0.401 nan 8.150 nan 0.000 0.445 154 R N -0.834 119.699 120.500 0.056 0.000 2.066 154 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 154 R C 2.376 178.634 176.300 -0.071 0.000 1.131 154 R CA 1.718 57.783 56.100 -0.057 0.000 0.955 154 R CB -0.249 30.124 30.300 0.122 0.000 0.851 154 R HN 0.522 nan 8.270 nan 0.000 0.432 155 K N -0.188 120.300 120.400 0.147 0.000 2.097 155 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 155 K C 1.762 178.463 176.600 0.170 0.000 1.050 155 K CA 1.336 57.754 56.287 0.218 0.000 0.938 155 K CB -0.193 32.426 32.500 0.199 0.000 0.718 155 K HN 0.216 nan 8.250 nan 0.000 0.442 156 W N 0.749 122.043 121.300 -0.010 0.000 2.358 156 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 156 W C 1.766 178.254 176.519 -0.053 0.000 1.208 156 W CA 2.139 59.472 57.345 -0.019 0.000 1.274 156 W CB -0.732 28.711 29.460 -0.028 0.000 1.138 156 W HN 0.150 nan 8.180 nan 0.000 0.515 157 G N -0.428 108.375 108.800 0.005 0.000 2.476 157 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 157 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 157 G C 1.145 175.830 174.900 -0.360 0.000 1.164 157 G CA 1.503 46.432 45.100 -0.284 0.000 0.768 157 G HN 0.378 nan 8.290 nan 0.000 0.560 158 Y N 1.254 121.521 120.300 -0.055 0.000 2.206 158 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 158 Y C 3.318 179.141 175.900 -0.129 0.000 1.123 158 Y CA 1.489 59.543 58.100 -0.076 0.000 1.142 158 Y CB -1.001 37.444 38.460 -0.024 0.000 1.006 158 Y HN 0.307 nan 8.280 nan 0.000 0.518 159 T N -3.736 110.821 114.554 0.005 0.000 3.035 159 T HA 0.042 4.392 4.350 -0.000 0.000 0.259 159 T C 1.662 176.267 174.700 -0.159 0.000 1.078 159 T CA 1.096 63.171 62.100 -0.042 0.000 1.132 159 T CB -0.688 68.189 68.868 0.015 0.000 0.900 159 T HN 0.088 nan 8.240 nan 0.000 0.480 160 V N 0.742 120.432 119.914 -0.373 0.000 2.743 160 V HA 0.282 4.402 4.120 -0.000 0.000 0.237 160 V C 2.563 178.322 176.094 -0.557 0.000 1.113 160 V CA 0.693 62.694 62.300 -0.498 0.000 1.141 160 V CB -0.208 31.154 31.823 -0.767 0.000 0.873 160 V HN 0.299 nan 8.190 nan 0.000 0.486 161 K N 0.346 120.240 120.400 -0.842 0.000 2.288 161 K HA 0.040 4.360 4.320 -0.000 0.000 0.201 161 K C 1.344 177.776 176.600 -0.280 0.000 1.048 161 K CA 1.049 56.981 56.287 -0.590 0.000 0.956 161 K CB 0.032 32.120 32.500 -0.687 0.000 0.746 161 K HN 0.587 nan 8.250 nan 0.000 0.461 162 G N 0.964 109.632 108.800 -0.219 0.000 2.132 162 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.234 162 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.234 162 G C 0.055 174.934 174.900 -0.035 0.000 0.989 162 G CA 0.093 45.133 45.100 -0.099 0.000 0.676 162 G HN 0.247 nan 8.290 nan 0.000 0.522 163 I N 0.891 121.452 120.570 -0.016 0.000 2.692 163 I HA 0.116 4.286 4.170 -0.000 0.000 0.284 163 I C 1.168 177.395 176.117 0.183 0.000 1.159 163 I CA 0.044 61.389 61.300 0.075 0.000 1.423 163 I CB 0.862 38.889 38.000 0.045 0.000 1.380 163 I HN 0.342 nan 8.210 nan 0.000 0.580 164 Q N 5.941 125.805 119.800 0.105 0.000 2.332 164 Q HA 0.130 4.470 4.340 -0.000 0.000 0.263 164 Q C -0.714 175.259 176.000 -0.044 0.000 0.979 164 Q CA -0.440 55.369 55.803 0.011 0.000 0.885 164 Q CB 0.741 29.468 28.738 -0.018 0.000 1.218 164 Q HN 0.426 nan 8.270 nan 0.000 0.405 165 K N 3.251 123.406 120.400 -0.409 0.000 2.379 165 K HA 0.048 4.368 4.320 -0.000 0.000 0.284 165 K C -1.233 175.034 176.600 -0.554 0.000 1.044 165 K CA 0.252 55.934 56.287 -1.010 0.000 0.974 165 K CB 0.495 32.055 32.500 -1.566 0.000 0.962 165 K HN 0.478 nan 8.250 nan 0.000 0.474 166 Y N 2.630 122.870 120.300 -0.099 0.000 2.638 166 Y HA 0.163 4.713 4.550 -0.001 0.000 0.367 166 Y C 0.202 176.215 175.900 0.188 0.000 1.001 166 Y CA -0.620 57.452 58.100 -0.047 0.000 1.133 166 Y CB 0.740 39.172 38.460 -0.046 0.000 1.199 166 Y HN 0.396 nan 8.280 nan 0.000 0.642 167 K N 0.211 120.825 120.400 0.357 0.000 2.387 167 K HA 0.368 4.688 4.320 -0.000 0.000 0.198 167 K C 0.616 177.366 176.600 0.250 0.000 1.022 167 K CA -0.088 56.351 56.287 0.254 0.000 1.128 167 K CB 0.258 32.852 32.500 0.157 0.000 0.853 167 K HN 0.400 nan 8.250 nan 0.000 0.523 168 A N 1.873 124.887 122.820 0.324 0.000 2.450 168 A HA 0.201 4.520 4.320 -0.000 0.000 0.255 168 A C -0.050 177.627 177.584 0.154 0.000 1.096 168 A CA 0.130 52.228 52.037 0.103 0.000 0.778 168 A CB 0.275 19.133 19.000 -0.236 0.000 1.031 168 A HN 0.102 nan 8.150 nan 0.000 0.494 169 K N 1.665 122.140 120.400 0.126 0.000 2.203 169 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 169 K C -1.180 175.506 176.600 0.143 0.000 0.944 169 K CA -0.377 56.013 56.287 0.173 0.000 0.829 169 K CB 2.053 34.641 32.500 0.145 0.000 1.125 169 K HN 0.644 nan 8.250 nan 0.000 0.430 170 I N 1.982 122.672 120.570 0.201 0.000 2.465 170 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 170 I C -0.582 175.505 176.117 -0.049 0.000 1.014 170 I CA -1.219 60.071 61.300 -0.017 0.000 1.093 170 I CB 2.035 39.952 38.000 -0.138 0.000 1.267 170 I HN 0.174 nan 8.210 nan 0.000 0.431 171 V N 6.207 126.032 119.914 -0.149 0.000 2.472 171 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 171 V C -0.475 175.521 176.094 -0.163 0.000 1.037 171 V CA -0.390 61.931 62.300 0.035 0.000 0.908 171 V CB 1.457 33.360 31.823 0.133 0.000 0.985 171 V HN 0.398 nan 8.190 nan 0.000 0.454 172 F N 1.350 121.400 119.950 0.167 0.000 2.631 172 F HA 0.821 5.348 4.527 -0.000 0.000 0.328 172 F C 0.407 176.353 175.800 0.243 0.000 1.067 172 F CA -0.893 57.162 58.000 0.092 0.000 0.969 172 F CB 1.696 40.696 39.000 -0.000 0.000 1.332 172 F HN 0.525 nan 8.300 nan 0.000 0.490 173 A N 0.885 123.945 122.820 0.400 0.000 2.292 173 A HA 0.764 5.084 4.320 -0.000 0.000 0.319 173 A C -0.346 177.379 177.584 0.235 0.000 1.206 173 A CA -0.564 51.694 52.037 0.369 0.000 0.835 173 A CB 0.307 19.567 19.000 0.434 0.000 1.164 173 A HN 1.000 nan 8.150 nan 0.000 0.505 174 A N 1.262 124.202 122.820 0.200 0.000 2.561 174 A HA 0.460 4.780 4.320 -0.000 0.000 0.234 174 A C 1.589 179.219 177.584 0.077 0.000 1.055 174 A CA 0.959 53.074 52.037 0.130 0.000 0.756 174 A CB -0.557 18.512 19.000 0.115 0.000 0.986 174 A HN 2.752 nan 8.150 nan 0.000 0.505 175 G N 1.662 110.500 108.800 0.064 0.000 2.199 175 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 175 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 175 G C 0.168 175.089 174.900 0.036 0.000 0.982 175 G CA 0.586 45.704 45.100 0.030 0.000 0.632 175 G HN 1.857 nan 8.290 nan 0.000 0.529 176 N N -0.557 118.185 118.700 0.070 0.000 2.441 176 N HA 0.439 5.179 4.740 -0.000 0.000 0.251 176 N C -0.459 175.182 175.510 0.219 0.000 1.242 176 N CA 0.012 53.139 53.050 0.129 0.000 0.898 176 N CB 0.520 39.128 38.487 0.202 0.000 1.100 176 N HN 0.490 nan 8.380 nan 0.000 0.443 177 F N 2.307 122.322 119.950 0.107 0.000 2.539 177 F HA 0.455 4.981 4.527 -0.000 0.000 0.318 177 F C -0.854 175.088 175.800 0.236 0.000 1.135 177 F CA -0.856 57.200 58.000 0.094 0.000 0.915 177 F CB 1.125 40.143 39.000 0.030 0.000 1.176 177 F HN 0.760 nan 8.300 nan 0.000 0.440 178 W N 5.013 125.836 121.300 -0.795 0.000 1.686 178 W HA 0.647 5.307 4.660 -0.000 0.000 0.263 178 W C -0.194 175.905 176.519 -0.700 0.000 0.860 178 W CA -0.533 56.456 57.345 -0.593 0.000 1.635 178 W CB -0.075 29.244 29.460 -0.234 0.000 0.998 178 W HN 1.000 nan 8.180 nan 0.000 0.464 179 G N 1.874 109.818 108.800 -1.427 0.000 2.331 179 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.479 179 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.479 179 G C -0.310 174.175 174.900 -0.692 0.000 1.262 179 G CA -0.694 43.928 45.100 -0.796 0.000 1.029 179 G HN -0.004 nan 8.290 nan 0.000 0.487 180 R N 0.313 120.573 120.500 -0.400 0.000 2.616 180 R HA 0.273 4.613 4.340 -0.000 0.000 0.427 180 R C 1.215 177.337 176.300 -0.297 0.000 1.030 180 R CA 0.621 56.536 56.100 -0.309 0.000 1.133 180 R CB 0.027 30.227 30.300 -0.168 0.000 1.444 180 R HN 1.034 nan 8.270 nan 0.000 0.578 181 T N -1.692 112.675 114.554 -0.312 0.000 2.748 181 T HA 0.072 4.422 4.350 -0.000 0.000 0.304 181 T C 1.628 176.193 174.700 -0.224 0.000 1.041 181 T CA -0.570 61.390 62.100 -0.232 0.000 1.033 181 T CB 1.005 69.771 68.868 -0.171 0.000 0.995 181 T HN -0.193 nan 8.240 nan 0.000 0.536 182 L N 1.109 122.249 121.223 -0.137 0.000 2.042 182 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 182 L C 2.997 179.857 176.870 -0.016 0.000 1.076 182 L CA 1.643 56.444 54.840 -0.065 0.000 0.749 182 L CB -1.887 40.146 42.059 -0.043 0.000 0.893 182 L HN 0.868 nan 8.230 nan 0.000 0.432 183 S N -0.535 115.162 115.700 -0.006 0.000 2.356 183 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 183 S C 2.126 176.745 174.600 0.033 0.000 1.032 183 S CA 1.168 59.461 58.200 0.155 0.000 1.005 183 S CB -0.370 63.022 63.200 0.319 0.000 0.867 183 S HN 0.532 nan 8.310 nan 0.000 0.449 184 A N 2.046 124.537 122.820 -0.547 0.000 1.902 184 A HA -0.070 4.249 4.320 -0.000 0.000 0.217 184 A C 2.156 179.341 177.584 -0.664 0.000 1.181 184 A CA 1.574 52.827 52.037 -1.306 0.000 0.623 184 A CB -0.876 17.065 19.000 -1.765 0.000 0.818 184 A HN 0.681 nan 8.150 nan 0.000 0.443 185 I N -3.138 117.222 120.570 -0.351 0.000 2.676 185 I HA -0.061 4.109 4.170 -0.000 0.000 0.259 185 I C 1.645 177.725 176.117 -0.062 0.000 1.194 185 I CA 1.635 62.852 61.300 -0.138 0.000 1.473 185 I CB -0.301 37.702 38.000 0.005 0.000 1.096 185 I HN 0.067 nan 8.210 nan 0.000 0.443 186 S N 1.241 116.946 115.700 0.008 0.000 2.555 186 S HA -0.043 4.426 4.470 -0.000 0.000 0.230 186 S C 1.734 176.331 174.600 -0.007 0.000 0.978 186 S CA 1.214 59.436 58.200 0.037 0.000 0.934 186 S CB -0.293 63.024 63.200 0.195 0.000 0.766 186 S HN 0.801 nan 8.310 nan 0.000 0.533 187 S N -0.254 115.367 115.700 -0.131 0.000 2.578 187 S HA 0.284 4.754 4.470 -0.000 0.000 0.231 187 S C 0.425 174.897 174.600 -0.212 0.000 0.994 187 S CA -0.546 57.448 58.200 -0.345 0.000 0.956 187 S CB 0.294 62.791 63.200 -1.171 0.000 0.870 187 S HN 0.181 nan 8.310 nan 0.000 0.494 188 S N 2.009 117.628 115.700 -0.135 0.000 2.586 188 S HA 0.438 4.908 4.470 -0.000 0.000 0.274 188 S C 1.019 175.665 174.600 0.076 0.000 1.281 188 S CA 0.045 58.244 58.200 -0.001 0.000 1.035 188 S CB 1.069 64.304 63.200 0.058 0.000 0.962 188 S HN 0.503 nan 8.310 nan 0.000 0.512 189 T N 0.030 114.662 114.554 0.130 0.000 3.092 189 T HA 0.216 4.566 4.350 -0.000 0.000 0.258 189 T C -0.118 174.715 174.700 0.221 0.000 1.031 189 T CA -0.391 61.818 62.100 0.182 0.000 0.925 189 T CB -0.138 68.795 68.868 0.109 0.000 1.036 189 T HN 0.484 nan 8.240 nan 0.000 0.544 190 D N 2.286 122.790 120.400 0.174 0.000 2.359 190 D HA 0.328 4.968 4.640 -0.000 0.000 0.230 190 D C -1.795 174.338 176.300 -0.278 0.000 1.118 190 D CA -2.673 51.336 54.000 0.016 0.000 0.844 190 D CB 1.999 42.819 40.800 0.032 0.000 1.059 190 D HN -0.050 nan 8.370 nan 0.000 0.493 191 P HA -0.144 nan 4.420 nan 0.000 0.218 191 P C 1.282 178.211 177.300 -0.620 0.000 1.148 191 P CA 1.471 63.989 63.100 -0.970 0.000 0.822 191 P CB 0.021 31.460 31.700 -0.436 0.000 0.784 192 T N -3.305 111.066 114.554 -0.304 0.000 2.915 192 T HA -0.125 4.224 4.350 -0.000 0.000 0.269 192 T C 1.973 176.644 174.700 -0.049 0.000 1.071 192 T CA 1.500 63.505 62.100 -0.159 0.000 1.132 192 T CB -1.139 67.663 68.868 -0.110 0.000 0.878 192 T HN 0.210 nan 8.240 nan 0.000 0.479 193 S N 1.544 117.211 115.700 -0.055 0.000 2.395 193 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 193 S C 2.019 176.770 174.600 0.252 0.000 1.027 193 S CA 0.753 59.003 58.200 0.083 0.000 0.965 193 S CB -0.751 62.489 63.200 0.067 0.000 0.812 193 S HN 0.848 nan 8.310 nan 0.000 0.482 194 Y N 0.202 120.615 120.300 0.189 0.000 2.498 194 Y HA 0.493 5.043 4.550 -0.000 0.000 0.259 194 Y C -0.269 175.836 175.900 0.342 0.000 1.086 194 Y CA -1.227 57.045 58.100 0.287 0.000 1.287 194 Y CB -0.872 37.548 38.460 -0.066 0.000 1.146 194 Y HN -0.018 nan 8.280 nan 0.000 0.523 195 D N 1.935 122.350 120.400 0.025 0.000 2.487 195 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 195 D C 1.371 177.533 176.300 -0.231 0.000 1.154 195 D CA 1.931 55.920 54.000 -0.018 0.000 0.876 195 D CB 0.792 41.483 40.800 -0.181 0.000 1.161 195 D HN 0.686 nan 8.370 nan 0.000 0.478 196 G N 1.960 110.674 108.800 -0.143 0.000 2.159 196 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.256 196 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.256 196 G C 0.576 175.251 174.900 -0.374 0.000 0.977 196 G CA -0.149 44.753 45.100 -0.329 0.000 0.652 196 G HN 0.432 nan 8.290 nan 0.000 0.531 197 F N 1.246 121.245 119.950 0.081 0.000 2.706 197 F HA 0.470 4.996 4.527 -0.000 0.000 0.313 197 F C 1.805 177.490 175.800 -0.191 0.000 1.096 197 F CA -0.575 57.435 58.000 0.016 0.000 1.219 197 F CB 0.265 39.332 39.000 0.112 0.000 1.051 197 F HN 0.320 nan 8.300 nan 0.000 0.568 198 G N 1.190 109.792 108.800 -0.329 0.000 2.621 198 G HA2 0.443 4.403 3.960 -0.000 0.000 0.271 198 G HA3 0.443 4.403 3.960 -0.000 0.000 0.271 198 G C -1.886 172.710 174.900 -0.507 0.000 1.236 198 G CA -0.710 43.728 45.100 -1.104 0.000 0.958 198 G HN -0.050 nan 8.290 nan 0.000 0.512 199 P HA 0.465 nan 4.420 nan 0.000 0.277 199 P C -1.250 175.645 177.300 -0.676 0.000 1.271 199 P CA -0.355 62.365 63.100 -0.634 0.000 0.795 199 P CB 0.773 32.318 31.700 -0.258 0.000 1.101 200 F N -1.201 118.726 119.950 -0.038 0.000 2.523 200 F HA 0.418 4.945 4.527 -0.000 0.000 0.329 200 F C 0.882 176.616 175.800 -0.110 0.000 1.061 200 F CA -1.361 56.601 58.000 -0.062 0.000 0.967 200 F CB 0.752 39.710 39.000 -0.070 0.000 1.218 200 F HN 0.137 nan 8.300 nan 0.000 0.480 201 M N 5.666 125.279 119.600 0.022 0.000 2.303 201 M HA 0.226 4.706 4.480 -0.000 0.000 0.350 201 M C -2.381 173.763 176.300 -0.259 0.000 1.518 201 M CA -1.730 53.438 55.300 -0.221 0.000 1.070 201 M CB -0.250 32.057 32.600 -0.488 0.000 1.910 201 M HN 0.227 nan 8.290 nan 0.000 0.458 202 P HA 0.365 nan 4.420 nan 0.000 0.274 202 P C 0.338 177.564 177.300 -0.124 0.000 1.246 202 P CA 0.403 63.446 63.100 -0.096 0.000 0.795 202 P CB 0.714 32.396 31.700 -0.031 0.000 1.006 203 G N -0.493 108.338 108.800 0.051 0.000 2.141 203 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 203 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 203 G C -0.416 174.761 174.900 0.462 0.000 0.982 203 G CA -0.463 44.749 45.100 0.187 0.000 0.662 203 G HN 0.377 nan 8.290 nan 0.000 0.527 204 F N 1.898 121.969 119.950 0.202 0.000 2.375 204 F HA 0.539 5.066 4.527 -0.000 0.000 0.361 204 F C -0.045 175.899 175.800 0.241 0.000 1.117 204 F CA -1.949 56.237 58.000 0.310 0.000 1.037 204 F CB 1.484 40.613 39.000 0.214 0.000 1.192 204 F HN -0.091 nan 8.300 nan 0.000 0.452 205 D N 3.485 124.149 120.400 0.440 0.000 2.228 205 D HA 0.567 5.207 4.640 -0.000 0.000 0.247 205 D C -0.246 176.235 176.300 0.303 0.000 0.995 205 D CA -0.124 54.044 54.000 0.279 0.000 0.903 205 D CB 2.439 43.351 40.800 0.187 0.000 1.205 205 D HN 0.264 nan 8.370 nan 0.000 0.459 206 I N 1.976 122.670 120.570 0.207 0.000 2.465 206 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 206 I C -0.065 176.144 176.117 0.154 0.000 1.014 206 I CA -0.808 60.616 61.300 0.207 0.000 1.093 206 I CB 1.555 39.641 38.000 0.144 0.000 1.267 206 I HN 0.242 nan 8.210 nan 0.000 0.431 207 I N 3.431 124.108 120.570 0.178 0.000 3.108 207 I HA 0.736 4.905 4.170 -0.000 0.000 0.312 207 I C -2.758 173.455 176.117 0.160 0.000 1.095 207 I CA -2.805 58.572 61.300 0.128 0.000 1.000 207 I CB 1.819 39.862 38.000 0.072 0.000 1.229 207 I HN 0.179 nan 8.210 nan 0.000 0.454 208 P HA 0.048 nan 4.420 nan 0.000 0.269 208 P C -1.134 176.292 177.300 0.209 0.000 1.209 208 P CA 0.279 63.462 63.100 0.137 0.000 0.776 208 P CB 0.170 31.916 31.700 0.077 0.000 0.876 209 Y N 2.884 123.220 120.300 0.060 0.000 2.426 209 Y HA 0.019 4.569 4.550 -0.000 0.000 0.344 209 Y C 1.369 177.175 175.900 -0.157 0.000 1.256 209 Y CA 0.433 58.538 58.100 0.008 0.000 1.451 209 Y CB -0.154 38.295 38.460 -0.018 0.000 1.342 209 Y HN 0.513 nan 8.280 nan 0.000 0.600 210 N N 2.578 120.675 118.700 -1.005 0.000 2.740 210 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 210 N C -1.908 173.369 175.510 -0.389 0.000 1.062 210 N CA 1.260 53.610 53.050 -1.166 0.000 0.704 210 N CB -1.211 36.807 38.487 -0.782 0.000 0.968 210 N HN 0.626 nan 8.380 nan 0.000 0.547 211 D N 0.124 120.477 120.400 -0.077 0.000 2.330 211 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 211 D C 0.763 177.116 176.300 0.089 0.000 1.306 211 D CA -0.574 53.441 54.000 0.026 0.000 0.956 211 D CB 0.273 41.079 40.800 0.010 0.000 1.261 211 D HN 0.012 nan 8.370 nan 0.000 0.544 212 L N 4.315 125.592 121.223 0.090 0.000 2.027 212 L HA 0.106 4.446 4.340 -0.000 0.000 0.206 212 L C -0.716 176.130 176.870 -0.039 0.000 1.074 212 L CA 1.427 56.276 54.840 0.014 0.000 0.745 212 L CB -1.518 40.548 42.059 0.013 0.000 0.898 212 L HN 0.358 nan 8.230 nan 0.000 0.433 213 P HA -0.176 nan 4.420 nan 0.000 0.216 213 P C 1.585 178.854 177.300 -0.052 0.000 1.153 213 P CA 1.953 65.032 63.100 -0.034 0.000 0.858 213 P CB -0.064 31.624 31.700 -0.019 0.000 0.789 214 A N -0.569 122.223 122.820 -0.045 0.000 1.902 214 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 214 A C 2.257 179.773 177.584 -0.114 0.000 1.181 214 A CA 1.279 53.283 52.037 -0.055 0.000 0.623 214 A CB -1.613 17.373 19.000 -0.023 0.000 0.818 214 A HN 0.140 nan 8.150 nan 0.000 0.443 215 L N -0.657 120.463 121.223 -0.172 0.000 1.994 215 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 215 L C 2.625 179.339 176.870 -0.261 0.000 1.071 215 L CA 2.377 57.025 54.840 -0.319 0.000 0.745 215 L CB -0.514 41.271 42.059 -0.457 0.000 0.892 215 L HN 0.669 nan 8.230 nan 0.000 0.431 216 E N -0.147 119.941 120.200 -0.186 0.000 2.070 216 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 216 E C 2.255 178.741 176.600 -0.190 0.000 1.004 216 E CA 1.522 57.827 56.400 -0.160 0.000 0.805 216 E CB 0.019 29.677 29.700 -0.070 0.000 0.744 216 E HN 0.405 nan 8.360 nan 0.000 0.451 217 R N -0.226 120.194 120.500 -0.134 0.000 2.081 217 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 217 R C 2.449 178.673 176.300 -0.127 0.000 1.131 217 R CA 1.060 57.094 56.100 -0.110 0.000 0.960 217 R CB -0.333 29.926 30.300 -0.067 0.000 0.856 217 R HN 0.195 nan 8.270 nan 0.000 0.436 218 A N 1.307 124.043 122.820 -0.139 0.000 1.933 218 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 218 A C 2.056 179.543 177.584 -0.162 0.000 1.175 218 A CA 1.099 53.061 52.037 -0.125 0.000 0.628 218 A CB -0.434 18.491 19.000 -0.124 0.000 0.814 218 A HN 0.184 nan 8.150 nan 0.000 0.444 219 L N -0.215 120.850 121.223 -0.262 0.000 2.610 219 L HA -0.084 4.255 4.340 -0.000 0.000 0.232 219 L C 2.096 178.714 176.870 -0.421 0.000 1.149 219 L CA 0.169 54.806 54.840 -0.338 0.000 0.872 219 L CB -0.468 41.330 42.059 -0.436 0.000 0.992 219 L HN 0.374 nan 8.230 nan 0.000 0.447 220 Q N -0.053 119.553 119.800 -0.323 0.000 2.226 220 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 220 Q C 0.636 176.582 176.000 -0.091 0.000 0.975 220 Q CA 0.863 56.551 55.803 -0.191 0.000 0.866 220 Q CB -0.461 28.209 28.738 -0.114 0.000 0.915 220 Q HN 0.356 nan 8.270 nan 0.000 0.440 221 D N 1.550 121.905 120.400 -0.076 0.000 2.338 221 D HA 0.024 4.664 4.640 -0.000 0.000 0.255 221 D C -1.601 174.694 176.300 -0.009 0.000 1.237 221 D CA -1.989 51.995 54.000 -0.026 0.000 0.883 221 D CB 1.200 41.994 40.800 -0.011 0.000 1.087 221 D HN -0.041 nan 8.370 nan 0.000 0.485 222 P HA -0.072 nan 4.420 nan 0.000 0.228 222 P C 0.515 177.833 177.300 0.030 0.000 1.151 222 P CA 0.466 63.582 63.100 0.026 0.000 0.770 222 P CB 0.396 32.111 31.700 0.025 0.000 0.786 223 N N -0.362 118.358 118.700 0.033 0.000 2.467 223 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 223 N C 0.248 175.788 175.510 0.051 0.000 1.106 223 N CA 0.219 53.296 53.050 0.046 0.000 0.892 223 N CB -0.110 38.416 38.487 0.064 0.000 0.969 223 N HN 0.071 nan 8.380 nan 0.000 0.454 224 V N 1.541 121.483 119.914 0.047 0.000 2.479 224 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 224 V C 1.297 177.442 176.094 0.084 0.000 1.031 224 V CA -0.078 62.254 62.300 0.053 0.000 1.038 224 V CB 0.995 32.832 31.823 0.023 0.000 0.981 224 V HN 0.179 nan 8.190 nan 0.000 0.478 225 A N 4.359 127.233 122.820 0.091 0.000 1.956 225 A HA 0.729 5.049 4.320 -0.000 0.000 0.212 225 A C 0.990 178.646 177.584 0.121 0.000 1.188 225 A CA 0.904 53.047 52.037 0.177 0.000 0.675 225 A CB 0.181 19.256 19.000 0.126 0.000 0.845 225 A HN 1.176 nan 8.150 nan 0.000 0.455 226 A N -1.667 121.166 122.820 0.022 0.000 2.606 226 A HA 0.606 4.926 4.320 -0.000 0.000 0.293 226 A C -1.708 175.850 177.584 -0.043 0.000 1.082 226 A CA -0.407 51.599 52.037 -0.053 0.000 0.685 226 A CB 0.732 19.646 19.000 -0.142 0.000 1.284 226 A HN 0.775 nan 8.150 nan 0.000 0.408 227 F N 1.667 121.477 119.950 -0.233 0.000 2.460 227 F HA 0.698 5.225 4.527 -0.000 0.000 0.341 227 F C -0.458 175.166 175.800 -0.293 0.000 1.130 227 F CA -1.037 56.789 58.000 -0.289 0.000 0.962 227 F CB 1.662 40.518 39.000 -0.239 0.000 1.171 227 F HN 0.631 nan 8.300 nan 0.000 0.436 228 M N 7.999 127.075 119.600 -0.874 0.000 2.180 228 M HA 0.711 5.190 4.480 -0.000 0.000 0.350 228 M C -2.013 173.753 176.300 -0.889 0.000 1.125 228 M CA -0.507 54.305 55.300 -0.815 0.000 1.031 228 M CB 1.238 33.319 32.600 -0.865 0.000 1.623 228 M HN 0.557 nan 8.290 nan 0.000 0.451 229 V N 4.619 124.182 119.914 -0.586 0.000 3.048 229 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 229 V C -1.434 174.643 176.094 -0.027 0.000 1.214 229 V CA -0.590 61.511 62.300 -0.331 0.000 0.984 229 V CB 2.851 34.395 31.823 -0.466 0.000 1.054 229 V HN 0.952 nan 8.190 nan 0.000 0.430 230 E N 6.487 126.731 120.200 0.073 0.000 2.259 230 E HA 0.328 4.678 4.350 -0.000 0.000 0.281 230 E C -1.909 174.857 176.600 0.277 0.000 1.027 230 E CA -1.565 54.911 56.400 0.126 0.000 0.838 230 E CB 1.484 31.228 29.700 0.075 0.000 1.066 230 E HN 0.513 nan 8.360 nan 0.000 0.401 231 P HA -0.050 nan 4.420 nan 0.000 0.223 231 P C -0.235 177.253 177.300 0.313 0.000 1.151 231 P CA 1.149 64.431 63.100 0.305 0.000 0.787 231 P CB 0.411 32.251 31.700 0.232 0.000 0.788 232 I N -1.082 119.636 120.570 0.247 0.000 2.607 232 I HA 0.198 4.367 4.170 -0.000 0.000 0.290 232 I C -0.293 175.893 176.117 0.114 0.000 1.129 232 I CA -0.815 60.610 61.300 0.209 0.000 1.042 232 I CB 2.700 40.778 38.000 0.130 0.000 1.242 232 I HN -0.348 nan 8.210 nan 0.000 0.421 233 Q N 3.735 123.544 119.800 0.015 0.000 2.337 233 Q HA 0.259 4.598 4.340 -0.000 0.000 0.255 233 Q C 0.939 176.931 176.000 -0.013 0.000 0.997 233 Q CA -0.149 55.599 55.803 -0.092 0.000 0.925 233 Q CB 1.871 30.414 28.738 -0.324 0.000 1.212 233 Q HN 0.941 nan 8.270 nan 0.000 0.436 234 G N 2.643 111.453 108.800 0.017 0.000 2.499 234 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.213 234 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.213 234 G C 1.005 175.888 174.900 -0.029 0.000 1.230 234 G CA 0.191 45.294 45.100 0.004 0.000 0.813 234 G HN 0.495 nan 8.290 nan 0.000 0.542 235 E N 1.175 121.336 120.200 -0.064 0.000 2.204 235 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 235 E C 2.655 179.243 176.600 -0.019 0.000 0.990 235 E CA 0.890 57.205 56.400 -0.142 0.000 0.821 235 E CB -0.483 29.021 29.700 -0.327 0.000 0.750 235 E HN 0.367 nan 8.360 nan 0.000 0.477 236 A N 0.199 123.046 122.820 0.045 0.000 2.209 236 A HA 0.201 4.521 4.320 -0.000 0.000 0.212 236 A C 1.480 179.164 177.584 0.166 0.000 1.158 236 A CA 1.169 53.282 52.037 0.127 0.000 0.742 236 A CB -0.123 18.883 19.000 0.009 0.000 0.790 236 A HN 0.269 nan 8.150 nan 0.000 0.472 237 G N -1.772 107.090 108.800 0.103 0.000 2.245 237 G HA2 0.105 4.065 3.960 -0.000 0.000 0.130 237 G HA3 0.105 4.065 3.960 -0.000 0.000 0.130 237 G C 0.285 175.197 174.900 0.020 0.000 1.040 237 G CA -0.230 44.915 45.100 0.074 0.000 0.713 237 G HN 1.332 nan 8.290 nan 0.000 0.488 238 V N -2.171 117.752 119.914 0.015 0.000 5.949 238 V HA -0.264 3.856 4.120 -0.000 0.000 0.287 238 V C 1.113 177.228 176.094 0.035 0.000 0.603 238 V CA 1.065 63.378 62.300 0.022 0.000 0.608 238 V CB -1.552 30.282 31.823 0.018 0.000 0.259 238 V HN 1.257 nan 8.190 nan 0.000 0.742 239 V N 2.538 122.478 119.914 0.043 0.000 2.372 239 V HA 0.236 4.356 4.120 -0.000 0.000 0.261 239 V C 0.475 176.675 176.094 0.177 0.000 1.055 239 V CA -0.234 62.119 62.300 0.088 0.000 0.930 239 V CB 1.340 33.211 31.823 0.080 0.000 1.031 239 V HN 0.442 nan 8.190 nan 0.000 0.479 240 V N 8.803 128.786 119.914 0.115 0.000 2.432 240 V HA 0.311 4.430 4.120 -0.000 0.000 0.271 240 V C -1.408 174.711 176.094 0.043 0.000 1.046 240 V CA -1.280 61.077 62.300 0.094 0.000 0.945 240 V CB 1.182 33.020 31.823 0.026 0.000 0.992 240 V HN 0.741 nan 8.190 nan 0.000 0.471 241 P HA 0.279 nan 4.420 nan 0.000 0.276 241 P C -0.647 176.578 177.300 -0.126 0.000 1.261 241 P CA -0.618 62.319 63.100 -0.271 0.000 0.800 241 P CB 0.739 32.058 31.700 -0.635 0.000 1.066 242 D N 0.806 121.120 120.400 -0.143 0.000 2.382 242 D HA 0.129 4.769 4.640 -0.000 0.000 0.240 242 D C -1.999 174.312 176.300 0.018 0.000 1.146 242 D CA -0.719 53.253 54.000 -0.047 0.000 0.897 242 D CB -0.742 40.033 40.800 -0.043 0.000 1.197 242 D HN 0.205 nan 8.370 nan 0.000 0.432 243 P HA 0.099 nan 4.420 nan 0.000 0.262 243 P C 0.835 178.171 177.300 0.059 0.000 1.182 243 P CA 0.626 63.751 63.100 0.041 0.000 0.761 243 P CB 0.509 32.225 31.700 0.026 0.000 0.795 244 G N 2.088 110.935 108.800 0.078 0.000 2.213 244 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.226 244 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.226 244 G C 0.865 175.815 174.900 0.084 0.000 0.992 244 G CA 0.221 45.362 45.100 0.068 0.000 0.632 244 G HN 0.509 nan 8.290 nan 0.000 0.511 245 Y N 1.392 121.678 120.300 -0.024 0.000 2.145 245 Y HA 0.147 4.696 4.550 -0.000 0.000 0.286 245 Y C 2.624 178.511 175.900 -0.021 0.000 1.145 245 Y CA 2.327 60.396 58.100 -0.052 0.000 1.148 245 Y CB -0.359 38.036 38.460 -0.107 0.000 0.981 245 Y HN 0.298 nan 8.280 nan 0.000 0.507 246 L N -0.575 120.633 121.223 -0.024 0.000 2.093 246 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 246 L C 2.690 179.551 176.870 -0.015 0.000 1.085 246 L CA 1.549 56.366 54.840 -0.038 0.000 0.755 246 L CB -0.533 41.632 42.059 0.175 0.000 0.904 246 L HN 0.328 nan 8.230 nan 0.000 0.435 247 M N 0.024 119.632 119.600 0.014 0.000 2.117 247 M HA -0.139 4.340 4.480 -0.000 0.000 0.262 247 M C 2.137 178.412 176.300 -0.041 0.000 1.065 247 M CA 2.126 57.436 55.300 0.018 0.000 1.114 247 M CB -0.404 32.214 32.600 0.029 0.000 1.361 247 M HN 0.283 nan 8.290 nan 0.000 0.408 248 G N -0.555 108.190 108.800 -0.093 0.000 2.418 248 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 248 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 248 G C 1.333 176.098 174.900 -0.225 0.000 1.158 248 G CA 0.979 46.000 45.100 -0.132 0.000 0.771 248 G HN 0.391 nan 8.290 nan 0.000 0.545 249 V N 1.059 120.735 119.914 -0.397 0.000 2.287 249 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 249 V C 2.826 178.691 176.094 -0.381 0.000 1.053 249 V CA 2.318 64.304 62.300 -0.524 0.000 1.027 249 V CB -0.484 30.849 31.823 -0.817 0.000 0.646 249 V HN 0.389 nan 8.190 nan 0.000 0.447 250 R N 0.712 121.099 120.500 -0.188 0.000 2.083 250 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 250 R C 2.280 178.584 176.300 0.007 0.000 1.137 250 R CA 2.381 58.525 56.100 0.072 0.000 0.951 250 R CB -0.703 29.719 30.300 0.203 0.000 0.851 250 R HN 0.670 nan 8.270 nan 0.000 0.434 251 E N -0.600 119.581 120.200 -0.032 0.000 2.058 251 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 251 E C 1.645 178.216 176.600 -0.049 0.000 0.997 251 E CA 1.278 57.656 56.400 -0.036 0.000 0.801 251 E CB -0.085 29.591 29.700 -0.040 0.000 0.746 251 E HN 0.239 nan 8.360 nan 0.000 0.450 252 L N 0.754 121.940 121.223 -0.062 0.000 2.017 252 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 252 L C 2.542 179.445 176.870 0.054 0.000 1.073 252 L CA 1.253 56.093 54.840 0.002 0.000 0.745 252 L CB -1.157 40.868 42.059 -0.058 0.000 0.894 252 L HN 0.422 nan 8.230 nan 0.000 0.432 253 C N -1.157 118.132 119.300 -0.019 0.000 2.432 253 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 253 C C 2.749 177.764 174.990 0.043 0.000 1.249 253 C CA 1.346 60.376 59.018 0.021 0.000 1.725 253 C CB -0.986 26.762 27.740 0.013 0.000 2.028 253 C HN 0.548 nan 8.230 nan 0.000 0.477 254 T N 0.189 114.754 114.554 0.019 0.000 2.708 254 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 254 T C 1.978 176.659 174.700 -0.032 0.000 1.037 254 T CA 1.554 63.659 62.100 0.008 0.000 1.146 254 T CB -0.334 68.536 68.868 0.004 0.000 0.865 254 T HN 0.577 nan 8.240 nan 0.000 0.435 255 R N 0.320 120.754 120.500 -0.111 0.000 2.091 255 R HA -0.134 4.205 4.340 -0.000 0.000 0.238 255 R C 1.848 177.967 176.300 -0.302 0.000 1.136 255 R CA 1.537 57.480 56.100 -0.262 0.000 0.959 255 R CB -0.184 29.839 30.300 -0.462 0.000 0.856 255 R HN 0.495 nan 8.270 nan 0.000 0.437 256 H N -0.211 118.862 119.070 0.006 0.000 2.529 256 H HA 0.055 4.611 4.556 -0.000 0.000 0.277 256 H C 0.041 175.403 175.328 0.057 0.000 1.004 256 H CA 0.325 56.383 56.048 0.016 0.000 1.167 256 H CB 0.326 30.083 29.762 -0.009 0.000 1.445 256 H HN 0.366 nan 8.280 nan 0.000 0.554 257 Q N 0.882 120.769 119.800 0.146 0.000 2.459 257 Q HA -0.154 4.186 4.340 -0.000 0.000 0.322 257 Q C -1.507 174.671 176.000 0.297 0.000 1.427 257 Q CA -0.007 55.926 55.803 0.217 0.000 0.861 257 Q CB -1.136 27.727 28.738 0.208 0.000 1.137 257 Q HN 0.139 nan 8.270 nan 0.000 0.394 258 V N 2.258 122.277 119.914 0.174 0.000 2.656 258 V HA 0.482 4.602 4.120 -0.000 0.000 0.307 258 V C 0.331 176.407 176.094 -0.029 0.000 1.051 258 V CA -0.790 61.579 62.300 0.116 0.000 0.893 258 V CB 1.999 33.876 31.823 0.090 0.000 0.999 258 V HN 0.346 nan 8.190 nan 0.000 0.426 259 L N 4.588 125.710 121.223 -0.168 0.000 2.360 259 L HA 0.345 4.685 4.340 -0.000 0.000 0.276 259 L C -0.361 176.494 176.870 -0.025 0.000 1.121 259 L CA -0.142 54.551 54.840 -0.246 0.000 0.845 259 L CB 0.324 42.105 42.059 -0.463 0.000 1.143 259 L HN 0.528 nan 8.230 nan 0.000 0.452 260 F N 5.738 125.592 119.950 -0.159 0.000 2.404 260 F HA 0.400 4.927 4.527 -0.000 0.000 0.359 260 F C -0.009 175.677 175.800 -0.190 0.000 1.134 260 F CA -1.428 56.504 58.000 -0.114 0.000 1.160 260 F CB 0.129 39.091 39.000 -0.064 0.000 1.186 260 F HN 0.211 nan 8.300 nan 0.000 0.526 261 I N 6.423 127.069 120.570 0.125 0.000 2.307 261 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 261 I C 0.053 176.112 176.117 -0.097 0.000 1.021 261 I CA -0.621 60.597 61.300 -0.136 0.000 1.224 261 I CB 1.071 38.909 38.000 -0.269 0.000 1.376 261 I HN 0.664 nan 8.210 nan 0.000 0.470 262 A N 5.004 127.688 122.820 -0.227 0.000 2.252 262 A HA 0.304 4.624 4.320 -0.000 0.000 0.309 262 A C -0.423 177.069 177.584 -0.154 0.000 1.285 262 A CA -0.486 51.458 52.037 -0.156 0.000 0.900 262 A CB 0.407 19.231 19.000 -0.293 0.000 1.157 262 A HN 0.655 nan 8.150 nan 0.000 0.536 263 D N 2.608 122.949 120.400 -0.098 0.000 2.411 263 D HA 0.150 4.790 4.640 -0.000 0.000 0.225 263 D C 0.118 176.409 176.300 -0.015 0.000 1.156 263 D CA 0.084 54.037 54.000 -0.078 0.000 0.874 263 D CB 0.598 41.357 40.800 -0.068 0.000 1.034 263 D HN 0.530 nan 8.370 nan 0.000 0.502 264 E N 3.678 123.857 120.200 -0.035 0.000 2.496 264 E HA 0.104 4.454 4.350 -0.000 0.000 0.202 264 E C 1.543 178.155 176.600 0.021 0.000 1.021 264 E CA -0.208 56.195 56.400 0.005 0.000 1.015 264 E CB 0.572 30.262 29.700 -0.017 0.000 1.102 264 E HN 0.629 nan 8.360 nan 0.000 0.452 265 I N 0.506 121.096 120.570 0.033 0.000 2.286 265 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 265 I C 2.592 178.755 176.117 0.078 0.000 1.115 265 I CA 1.453 62.788 61.300 0.057 0.000 1.392 265 I CB 0.083 38.133 38.000 0.083 0.000 1.065 265 I HN 0.141 nan 8.210 nan 0.000 0.418 266 Q N -0.125 119.728 119.800 0.088 0.000 2.324 266 Q HA -0.088 4.252 4.340 -0.000 0.000 0.207 266 Q C 2.114 178.158 176.000 0.073 0.000 0.928 266 Q CA 1.382 57.233 55.803 0.079 0.000 0.890 266 Q CB 0.316 29.103 28.738 0.083 0.000 1.001 266 Q HN 0.544 nan 8.270 nan 0.000 0.517 267 T N -2.670 111.933 114.554 0.082 0.000 3.054 267 T HA 0.207 4.557 4.350 -0.000 0.000 0.259 267 T C 1.000 175.765 174.700 0.109 0.000 1.092 267 T CA 0.281 62.438 62.100 0.094 0.000 1.121 267 T CB 0.166 69.101 68.868 0.111 0.000 0.912 267 T HN 0.215 nan 8.240 nan 0.000 0.489 268 G N 1.141 110.004 108.800 0.105 0.000 2.553 268 G HA2 0.488 4.447 3.960 -0.000 0.000 0.278 268 G HA3 0.488 4.447 3.960 -0.000 0.000 0.278 268 G C -0.100 174.901 174.900 0.167 0.000 1.349 268 G CA -0.928 44.260 45.100 0.145 0.000 1.037 268 G HN 0.673 nan 8.290 nan 0.000 0.508 269 L N -1.684 119.708 121.223 0.282 0.000 3.597 269 L HA -0.262 4.078 4.340 -0.000 0.000 0.440 269 L C 1.527 178.429 176.870 0.054 0.000 1.277 269 L CA 0.332 55.341 54.840 0.281 0.000 0.852 269 L CB -2.060 40.148 42.059 0.247 0.000 1.708 269 L HN 1.921 nan 8.230 nan 0.000 0.885 270 A N -1.610 121.189 122.820 -0.035 0.000 3.601 270 A HA -0.353 3.967 4.320 -0.000 0.000 0.266 270 A C 1.624 179.176 177.584 -0.052 0.000 1.077 270 A CA 1.859 53.804 52.037 -0.152 0.000 1.228 270 A CB -0.989 17.844 19.000 -0.279 0.000 1.099 270 A HN 0.696 nan 8.150 nan 0.000 0.916 271 R N 1.201 121.704 120.500 0.006 0.000 2.091 271 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 271 R C 2.024 178.346 176.300 0.037 0.000 1.136 271 R CA 3.200 59.308 56.100 0.015 0.000 0.959 271 R CB -1.114 29.206 30.300 0.033 0.000 0.856 271 R HN 1.120 nan 8.270 nan 0.000 0.437 272 T N -4.174 110.433 114.554 0.088 0.000 3.086 272 T HA 0.321 4.671 4.350 -0.000 0.000 0.250 272 T C 1.093 175.928 174.700 0.226 0.000 1.074 272 T CA 0.253 62.440 62.100 0.146 0.000 0.988 272 T CB 0.437 69.426 68.868 0.202 0.000 0.988 272 T HN 0.429 nan 8.240 nan 0.000 0.530 273 G N 1.165 110.035 108.800 0.117 0.000 2.148 273 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.203 273 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.203 273 G C -0.049 174.809 174.900 -0.070 0.000 0.993 273 G CA -0.504 44.636 45.100 0.066 0.000 0.661 273 G HN 0.615 nan 8.290 nan 0.000 0.518 274 R N -2.206 118.241 120.500 -0.088 0.000 2.781 274 R HA 0.476 4.816 4.340 -0.000 0.000 0.269 274 R C 0.673 176.926 176.300 -0.078 0.000 1.025 274 R CA -0.776 55.220 56.100 -0.175 0.000 0.914 274 R CB -0.090 30.054 30.300 -0.260 0.000 1.236 274 R HN 0.091 nan 8.270 nan 0.000 0.465 275 W N 0.578 121.869 121.300 -0.015 0.000 2.321 275 W HA -0.054 4.606 4.660 -0.000 0.000 0.306 275 W C 0.526 177.153 176.519 0.179 0.000 1.217 275 W CA 0.984 58.372 57.345 0.071 0.000 1.257 275 W CB 0.138 29.592 29.460 -0.009 0.000 1.145 275 W HN 0.138 nan 8.180 nan 0.000 0.509 276 L N -1.679 119.759 121.223 0.358 0.000 2.422 276 L HA 0.411 4.751 4.340 -0.000 0.000 0.264 276 L C 0.982 177.971 176.870 0.200 0.000 0.984 276 L CA -0.652 54.344 54.840 0.259 0.000 0.819 276 L CB 1.557 43.759 42.059 0.238 0.000 1.330 276 L HN -0.242 nan 8.230 nan 0.000 0.410 277 A N 1.988 124.938 122.820 0.217 0.000 2.024 277 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 277 A C 1.891 179.667 177.584 0.319 0.000 1.164 277 A CA 1.651 53.875 52.037 0.313 0.000 0.643 277 A CB -0.238 18.907 19.000 0.242 0.000 0.806 277 A HN 0.540 nan 8.150 nan 0.000 0.451 278 V N 0.519 120.557 119.914 0.207 0.000 2.626 278 V HA -0.200 3.919 4.120 -0.000 0.000 0.252 278 V C 1.724 177.904 176.094 0.144 0.000 1.067 278 V CA 2.202 64.602 62.300 0.166 0.000 1.081 278 V CB -0.660 31.209 31.823 0.077 0.000 0.686 278 V HN 0.538 nan 8.190 nan 0.000 0.468 279 D N -0.960 119.507 120.400 0.111 0.000 2.263 279 D HA -0.182 4.458 4.640 -0.000 0.000 0.208 279 D C 1.813 178.113 176.300 -0.001 0.000 0.971 279 D CA 1.140 55.159 54.000 0.031 0.000 0.867 279 D CB -0.250 40.537 40.800 -0.021 0.000 0.929 279 D HN 0.550 nan 8.370 nan 0.000 0.492 280 Y N 0.997 121.339 120.300 0.070 0.000 2.403 280 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 280 Y C 1.588 177.521 175.900 0.055 0.000 1.143 280 Y CA 0.990 59.126 58.100 0.059 0.000 1.257 280 Y CB 0.143 38.641 38.460 0.063 0.000 0.984 280 Y HN 0.043 nan 8.280 nan 0.000 0.550 281 E N -0.870 119.449 120.200 0.198 0.000 2.734 281 E HA 0.121 4.471 4.350 -0.000 0.000 0.211 281 E C -0.370 176.283 176.600 0.087 0.000 0.991 281 E CA -0.087 56.393 56.400 0.133 0.000 1.065 281 E CB -0.164 29.616 29.700 0.135 0.000 1.047 281 E HN 0.461 nan 8.360 nan 0.000 0.470 282 N N 0.274 119.013 118.700 0.065 0.000 2.725 282 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 282 N C -0.598 174.931 175.510 0.033 0.000 1.103 282 N CA -0.001 53.069 53.050 0.033 0.000 0.707 282 N CB -0.762 37.738 38.487 0.021 0.000 1.043 282 N HN -0.047 nan 8.380 nan 0.000 0.553 283 V N 0.812 120.759 119.914 0.055 0.000 2.465 283 V HA 0.244 4.364 4.120 -0.000 0.000 0.279 283 V C 0.773 176.861 176.094 -0.010 0.000 1.045 283 V CA -0.256 62.078 62.300 0.056 0.000 0.938 283 V CB 1.621 33.525 31.823 0.135 0.000 0.986 283 V HN 0.180 nan 8.190 nan 0.000 0.467 284 R N 5.931 126.407 120.500 -0.040 0.000 2.287 284 R HA 0.407 4.747 4.340 -0.000 0.000 0.316 284 R C -2.623 173.579 176.300 -0.165 0.000 1.050 284 R CA -1.641 54.407 56.100 -0.087 0.000 0.983 284 R CB 1.302 31.541 30.300 -0.103 0.000 1.140 284 R HN 0.483 nan 8.270 nan 0.000 0.528 285 P HA 0.035 nan 4.420 nan 0.000 0.271 285 P C -0.215 176.956 177.300 -0.216 0.000 1.233 285 P CA -0.266 62.448 63.100 -0.644 0.000 0.789 285 P CB 0.844 32.011 31.700 -0.890 0.000 0.951 286 D N 0.010 120.282 120.400 -0.213 0.000 2.137 286 D HA 0.024 4.664 4.640 -0.000 0.000 0.202 286 D C 0.669 176.831 176.300 -0.230 0.000 0.970 286 D CA 1.457 55.368 54.000 -0.149 0.000 0.837 286 D CB 0.239 40.919 40.800 -0.199 0.000 0.981 286 D HN 0.300 nan 8.370 nan 0.000 0.475 287 I N 1.239 121.616 120.570 -0.322 0.000 2.466 287 I HA 0.200 4.369 4.170 -0.000 0.000 0.289 287 I C -0.731 175.120 176.117 -0.443 0.000 1.026 287 I CA -0.729 60.332 61.300 -0.399 0.000 1.078 287 I CB 2.955 40.766 38.000 -0.316 0.000 1.249 287 I HN -0.375 nan 8.210 nan 0.000 0.429 288 V N 6.923 126.501 119.914 -0.560 0.000 2.459 288 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 288 V C -0.085 175.785 176.094 -0.373 0.000 1.029 288 V CA -0.577 61.449 62.300 -0.458 0.000 0.874 288 V CB 1.980 33.503 31.823 -0.500 0.000 0.985 288 V HN 0.452 nan 8.190 nan 0.000 0.438 289 L N 6.138 127.199 121.223 -0.269 0.000 2.296 289 L HA 0.659 4.999 4.340 -0.000 0.000 0.286 289 L C -0.664 176.111 176.870 -0.158 0.000 1.023 289 L CA -0.337 54.387 54.840 -0.193 0.000 0.812 289 L CB 1.331 43.304 42.059 -0.144 0.000 1.223 289 L HN 0.382 nan 8.230 nan 0.000 0.421 290 L N 2.150 123.291 121.223 -0.136 0.000 2.354 290 L HA 0.942 5.281 4.340 -0.000 0.000 0.264 290 L C 0.308 177.174 176.870 -0.006 0.000 1.008 290 L CA -0.378 54.408 54.840 -0.091 0.000 0.819 290 L CB 2.223 44.184 42.059 -0.164 0.000 1.339 290 L HN 0.799 nan 8.230 nan 0.000 0.420 291 G N -0.275 108.545 108.800 0.034 0.000 2.529 291 G HA2 0.297 4.257 3.960 -0.000 0.000 0.238 291 G HA3 0.297 4.257 3.960 -0.000 0.000 0.238 291 G C -0.553 174.394 174.900 0.078 0.000 1.207 291 G CA -0.124 45.015 45.100 0.066 0.000 0.928 291 G HN 0.519 nan 8.290 nan 0.000 0.495 292 K N -1.227 119.221 120.400 0.080 0.000 4.822 292 K HA -0.375 3.945 4.320 -0.000 0.000 0.252 292 K C 2.055 178.699 176.600 0.074 0.000 0.687 292 K CA 2.333 58.665 56.287 0.074 0.000 0.808 292 K CB -1.523 31.019 32.500 0.071 0.000 0.777 292 K HN 1.175 nan 8.250 nan 0.000 0.840 293 A N 0.966 123.830 122.820 0.073 0.000 2.235 293 A HA 0.041 4.361 4.320 -0.000 0.000 0.208 293 A C 1.696 179.344 177.584 0.106 0.000 1.172 293 A CA 0.852 52.933 52.037 0.073 0.000 0.786 293 A CB -0.175 18.860 19.000 0.059 0.000 0.804 293 A HN 0.380 nan 8.150 nan 0.000 0.479 294 L N 0.616 121.911 121.223 0.120 0.000 2.187 294 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 294 L C 2.265 179.219 176.870 0.140 0.000 1.100 294 L CA 2.525 57.457 54.840 0.154 0.000 0.765 294 L CB -0.301 41.845 42.059 0.146 0.000 0.904 294 L HN 0.475 nan 8.230 nan 0.000 0.437 295 S N -2.411 113.357 115.700 0.114 0.000 2.559 295 S HA 0.348 4.818 4.470 -0.000 0.000 0.226 295 S C 1.420 176.077 174.600 0.095 0.000 1.000 295 S CA 0.102 58.366 58.200 0.106 0.000 0.948 295 S CB -0.004 63.278 63.200 0.136 0.000 0.870 295 S HN 0.616 nan 8.310 nan 0.000 0.497 296 G N 1.133 109.981 108.800 0.080 0.000 2.233 296 G HA2 0.014 3.974 3.960 -0.000 0.000 0.270 296 G HA3 0.014 3.974 3.960 -0.000 0.000 0.270 296 G C 1.143 176.078 174.900 0.059 0.000 1.011 296 G CA 0.438 45.572 45.100 0.057 0.000 0.762 296 G HN 1.914 nan 8.290 nan 0.000 0.511 297 G N -2.341 106.501 108.800 0.070 0.000 2.157 297 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.248 297 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.248 297 G C 0.890 175.846 174.900 0.095 0.000 0.979 297 G CA 0.805 45.949 45.100 0.073 0.000 0.650 297 G HN 1.210 nan 8.290 nan 0.000 0.529 298 L N -1.311 119.983 121.223 0.118 0.000 2.529 298 L HA 0.583 4.923 4.340 -0.000 0.000 0.223 298 L C 0.393 177.383 176.870 0.200 0.000 1.113 298 L CA 0.662 55.587 54.840 0.142 0.000 0.861 298 L CB 0.200 42.346 42.059 0.145 0.000 1.012 298 L HN 0.402 nan 8.230 nan 0.000 0.461 299 Y N -1.290 119.026 120.300 0.026 0.000 2.521 299 Y HA 0.312 4.862 4.550 -0.000 0.000 0.326 299 Y C -2.691 173.214 175.900 0.008 0.000 1.176 299 Y CA -2.147 55.959 58.100 0.010 0.000 1.079 299 Y CB 1.462 39.927 38.460 0.008 0.000 1.341 299 Y HN -0.226 nan 8.280 nan 0.000 0.456 300 P HA 0.323 nan 4.420 nan 0.000 0.279 300 P C -1.405 176.013 177.300 0.197 0.000 1.318 300 P CA 0.115 63.238 63.100 0.038 0.000 0.819 300 P CB 0.610 32.251 31.700 -0.098 0.000 0.927 301 V N 3.301 123.316 119.914 0.168 0.000 2.577 301 V HA 0.573 4.693 4.120 -0.000 0.000 0.303 301 V C 0.038 176.198 176.094 0.109 0.000 1.042 301 V CA -0.466 61.917 62.300 0.139 0.000 0.872 301 V CB 2.005 33.881 31.823 0.088 0.000 0.998 301 V HN 0.580 nan 8.190 nan 0.000 0.423 302 S N 3.092 118.856 115.700 0.107 0.000 2.632 302 S HA 1.000 5.470 4.470 -0.000 0.000 0.289 302 S C -0.611 174.049 174.600 0.101 0.000 1.115 302 S CA -0.408 57.847 58.200 0.092 0.000 0.889 302 S CB 2.491 65.740 63.200 0.082 0.000 1.116 302 S HN 1.595 nan 8.310 nan 0.000 0.486 303 A N 0.847 123.702 122.820 0.057 0.000 2.455 303 A HA 0.732 5.052 4.320 -0.000 0.000 0.300 303 A C -1.275 176.275 177.584 -0.058 0.000 1.040 303 A CA -0.762 51.296 52.037 0.034 0.000 0.697 303 A CB 1.627 20.649 19.000 0.037 0.000 1.265 303 A HN 1.069 nan 8.150 nan 0.000 0.407 304 V N 3.030 122.906 119.914 -0.064 0.000 2.357 304 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 304 V C -0.450 175.529 176.094 -0.191 0.000 1.018 304 V CA -0.186 62.029 62.300 -0.141 0.000 0.841 304 V CB 0.927 32.688 31.823 -0.103 0.000 0.991 304 V HN 0.718 nan 8.190 nan 0.000 0.437 305 L N 5.980 127.001 121.223 -0.337 0.000 2.296 305 L HA 0.855 5.195 4.340 -0.000 0.000 0.286 305 L C -0.134 176.371 176.870 -0.607 0.000 1.023 305 L CA -0.192 54.379 54.840 -0.448 0.000 0.812 305 L CB 1.511 43.192 42.059 -0.630 0.000 1.223 305 L HN 0.954 nan 8.230 nan 0.000 0.421 306 C N -0.874 118.223 119.300 -0.339 0.000 3.295 306 C HA 0.542 5.002 4.460 -0.000 0.000 0.341 306 C C -0.902 174.103 174.990 0.024 0.000 1.418 306 C CA -1.131 57.769 59.018 -0.197 0.000 1.240 306 C CB 1.430 29.047 27.740 -0.205 0.000 1.562 306 C HN 0.638 nan 8.230 nan 0.000 0.457 307 D N 0.810 121.225 120.400 0.026 0.000 2.383 307 D HA 0.266 4.905 4.640 -0.000 0.000 0.248 307 D C 0.800 177.199 176.300 0.165 0.000 1.170 307 D CA -0.221 53.767 54.000 -0.020 0.000 0.977 307 D CB 0.699 41.345 40.800 -0.258 0.000 1.120 307 D HN 0.617 nan 8.370 nan 0.000 0.481 308 D N -0.034 120.623 120.400 0.429 0.000 2.123 308 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 308 D C 1.085 177.484 176.300 0.166 0.000 0.992 308 D CA 1.118 55.264 54.000 0.244 0.000 0.833 308 D CB -0.002 40.900 40.800 0.169 0.000 0.954 308 D HN 0.322 nan 8.370 nan 0.000 0.455 309 D N -0.352 120.153 120.400 0.175 0.000 2.218 309 D HA -0.052 4.587 4.640 -0.000 0.000 0.204 309 D C 2.126 178.561 176.300 0.225 0.000 0.976 309 D CA 0.411 54.522 54.000 0.184 0.000 0.853 309 D CB 0.044 40.961 40.800 0.195 0.000 0.939 309 D HN 0.338 nan 8.370 nan 0.000 0.481 310 I N -0.629 120.012 120.570 0.119 0.000 2.512 310 I HA -0.095 4.074 4.170 -0.000 0.000 0.247 310 I C 2.124 178.287 176.117 0.077 0.000 1.094 310 I CA 0.217 61.552 61.300 0.059 0.000 1.427 310 I CB -0.116 37.785 38.000 -0.164 0.000 1.149 310 I HN -0.112 nan 8.210 nan 0.000 0.438 311 M N 1.187 120.818 119.600 0.052 0.000 2.108 311 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 311 M C 1.823 178.168 176.300 0.075 0.000 1.066 311 M CA 1.952 57.281 55.300 0.047 0.000 1.107 311 M CB -0.372 32.259 32.600 0.052 0.000 1.356 311 M HN 0.112 nan 8.290 nan 0.000 0.406 312 L N -0.409 120.870 121.223 0.095 0.000 2.627 312 L HA 0.018 4.358 4.340 -0.000 0.000 0.233 312 L C 1.799 178.730 176.870 0.101 0.000 1.144 312 L CA 0.730 55.625 54.840 0.091 0.000 0.892 312 L CB -1.258 40.851 42.059 0.084 0.000 1.039 312 L HN 0.477 nan 8.230 nan 0.000 0.442 313 T N -2.564 112.064 114.554 0.122 0.000 2.962 313 T HA -0.005 4.345 4.350 -0.000 0.000 0.270 313 T C 0.902 175.669 174.700 0.112 0.000 1.088 313 T CA 0.436 62.614 62.100 0.129 0.000 1.127 313 T CB -0.231 68.744 68.868 0.179 0.000 0.883 313 T HN 0.138 nan 8.240 nan 0.000 0.493 314 I N 2.055 122.685 120.570 0.100 0.000 2.325 314 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 314 I C 0.324 176.503 176.117 0.103 0.000 1.019 314 I CA -0.703 60.658 61.300 0.102 0.000 1.302 314 I CB 1.082 39.135 38.000 0.088 0.000 1.401 314 I HN 0.066 nan 8.210 nan 0.000 0.485 315 K N 6.782 127.246 120.400 0.105 0.000 2.106 315 K HA 0.446 4.766 4.320 -0.000 0.000 0.246 315 K C -2.411 174.251 176.600 0.103 0.000 0.987 315 K CA -1.733 54.609 56.287 0.093 0.000 0.904 315 K CB 0.477 33.026 32.500 0.082 0.000 1.071 315 K HN 0.218 nan 8.250 nan 0.000 0.453 316 P HA -0.082 nan 4.420 nan 0.000 0.260 316 P C 0.414 177.775 177.300 0.102 0.000 1.172 316 P CA 1.126 64.266 63.100 0.067 0.000 0.760 316 P CB 0.227 31.948 31.700 0.035 0.000 0.773 317 G N 2.884 111.781 108.800 0.161 0.000 2.175 317 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 317 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 317 G C 0.809 175.890 174.900 0.300 0.000 0.982 317 G CA -0.043 45.239 45.100 0.303 0.000 0.641 317 G HN 0.559 nan 8.290 nan 0.000 0.527 318 E N -0.385 119.962 120.200 0.244 0.000 2.474 318 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 318 E C 0.449 177.188 176.600 0.233 0.000 1.041 318 E CA 0.127 56.641 56.400 0.189 0.000 0.874 318 E CB 0.309 30.105 29.700 0.160 0.000 0.914 318 E HN 0.605 nan 8.360 nan 0.000 0.498 319 H N -0.299 118.869 119.070 0.163 0.000 3.343 319 H HA 0.151 4.707 4.556 -0.000 0.000 0.330 319 H C -1.853 173.611 175.328 0.227 0.000 1.405 319 H CA -0.490 55.615 56.048 0.095 0.000 1.622 319 H CB -0.066 29.753 29.762 0.095 0.000 2.184 319 H HN 0.033 nan 8.280 nan 0.000 0.433 320 F N 1.876 121.657 119.950 -0.282 0.000 2.703 320 F HA 0.581 5.108 4.527 -0.000 0.000 0.308 320 F C -1.323 174.347 175.800 -0.217 0.000 1.126 320 F CA -0.799 57.069 58.000 -0.220 0.000 0.959 320 F CB 1.206 40.153 39.000 -0.088 0.000 1.297 320 F HN 0.265 nan 8.300 nan 0.000 0.441 321 S N -0.054 115.655 115.700 0.015 0.000 2.648 321 S HA 0.555 5.025 4.470 -0.000 0.000 0.305 321 S C 0.171 174.835 174.600 0.107 0.000 1.094 321 S CA 0.010 58.201 58.200 -0.015 0.000 0.983 321 S CB 1.582 64.780 63.200 -0.003 0.000 1.101 321 S HN 0.775 nan 8.310 nan 0.000 0.514 322 T N 0.761 115.358 114.554 0.072 0.000 2.674 322 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 322 T C 0.903 175.573 174.700 -0.051 0.000 1.039 322 T CA 1.799 63.906 62.100 0.011 0.000 1.150 322 T CB -0.670 68.187 68.868 -0.018 0.000 0.864 322 T HN 0.687 nan 8.240 nan 0.000 0.427 323 Y N 1.318 121.657 120.300 0.064 0.000 2.511 323 Y HA 0.353 4.903 4.550 -0.000 0.000 0.279 323 Y C 1.760 177.718 175.900 0.095 0.000 1.157 323 Y CA -0.778 57.376 58.100 0.091 0.000 1.300 323 Y CB -0.234 38.293 38.460 0.113 0.000 1.052 323 Y HN 0.169 nan 8.280 nan 0.000 0.529 324 G N -0.229 108.685 108.800 0.191 0.000 2.343 324 G HA2 0.356 4.316 3.960 -0.000 0.000 0.254 324 G HA3 0.356 4.316 3.960 -0.000 0.000 0.254 324 G C 1.032 175.996 174.900 0.107 0.000 1.277 324 G CA 0.253 45.444 45.100 0.153 0.000 0.909 324 G HN 0.556 nan 8.290 nan 0.000 0.502 325 G N 1.644 110.497 108.800 0.088 0.000 2.153 325 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 325 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 325 G C 0.453 175.361 174.900 0.014 0.000 0.994 325 G CA 0.412 45.543 45.100 0.053 0.000 0.698 325 G HN 1.442 nan 8.290 nan 0.000 0.521 326 N N 0.215 118.923 118.700 0.014 0.000 2.479 326 N HA 0.473 5.213 4.740 -0.000 0.000 0.257 326 N C -0.601 174.862 175.510 -0.078 0.000 1.232 326 N CA -0.960 52.086 53.050 -0.007 0.000 0.920 326 N CB 1.088 39.612 38.487 0.062 0.000 1.105 326 N HN 0.101 nan 8.380 nan 0.000 0.444 327 P HA -0.155 nan 4.420 nan 0.000 0.218 327 P C 1.317 178.537 177.300 -0.133 0.000 1.149 327 P CA 0.567 63.627 63.100 -0.066 0.000 0.817 327 P CB 0.151 31.840 31.700 -0.019 0.000 0.785 328 L N 0.626 121.744 121.223 -0.174 0.000 2.005 328 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 328 L C 2.606 179.182 176.870 -0.490 0.000 1.072 328 L CA 2.407 57.092 54.840 -0.258 0.000 0.744 328 L CB -1.736 40.206 42.059 -0.195 0.000 0.895 328 L HN -0.033 nan 8.230 nan 0.000 0.433 329 G N -1.298 107.016 108.800 -0.811 0.000 2.440 329 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.218 329 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.218 329 G C 1.604 176.244 174.900 -0.434 0.000 1.154 329 G CA 1.110 45.730 45.100 -0.799 0.000 0.767 329 G HN 0.547 nan 8.290 nan 0.000 0.552 330 C N 0.083 119.153 119.300 -0.383 0.000 2.429 330 C HA 0.077 4.537 4.460 -0.000 0.000 0.277 330 C C 2.948 177.802 174.990 -0.227 0.000 1.262 330 C CA 0.412 59.174 59.018 -0.427 0.000 1.733 330 C CB -0.681 26.902 27.740 -0.261 0.000 2.010 330 C HN 0.335 nan 8.230 nan 0.000 0.483 331 R N 1.120 121.527 120.500 -0.156 0.000 2.081 331 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 331 R C 2.309 178.568 176.300 -0.069 0.000 1.131 331 R CA 1.776 57.825 56.100 -0.085 0.000 0.960 331 R CB -1.342 28.918 30.300 -0.067 0.000 0.856 331 R HN 0.628 nan 8.270 nan 0.000 0.436 332 V N -1.438 118.419 119.914 -0.096 0.000 2.548 332 V HA 0.049 4.169 4.120 -0.000 0.000 0.249 332 V C 2.184 178.277 176.094 -0.002 0.000 1.055 332 V CA 1.612 63.893 62.300 -0.032 0.000 1.065 332 V CB -0.651 31.167 31.823 -0.007 0.000 0.681 332 V HN 0.160 nan 8.190 nan 0.000 0.462 333 A N 0.818 123.611 122.820 -0.046 0.000 1.898 333 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 333 A C 2.181 179.872 177.584 0.178 0.000 1.181 333 A CA 1.967 54.029 52.037 0.042 0.000 0.620 333 A CB -0.642 18.282 19.000 -0.127 0.000 0.819 333 A HN 0.577 nan 8.150 nan 0.000 0.442 334 I N -0.151 120.503 120.570 0.140 0.000 2.179 334 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 334 I C 2.982 179.111 176.117 0.021 0.000 1.088 334 I CA 1.143 62.495 61.300 0.088 0.000 1.357 334 I CB -0.348 37.618 38.000 -0.057 0.000 1.051 334 I HN 0.361 nan 8.210 nan 0.000 0.409 335 A N 0.700 123.529 122.820 0.015 0.000 1.902 335 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 335 A C 2.548 180.155 177.584 0.039 0.000 1.181 335 A CA 1.852 53.899 52.037 0.018 0.000 0.623 335 A CB -0.842 18.172 19.000 0.023 0.000 0.818 335 A HN 0.439 nan 8.150 nan 0.000 0.443 336 A N -0.160 122.701 122.820 0.070 0.000 1.877 336 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 336 A C 2.181 179.849 177.584 0.140 0.000 1.186 336 A CA 1.571 53.653 52.037 0.075 0.000 0.620 336 A CB -0.637 18.426 19.000 0.105 0.000 0.822 336 A HN 0.480 nan 8.150 nan 0.000 0.443 337 L N -0.827 120.547 121.223 0.251 0.000 2.056 337 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 337 L C 2.606 179.701 176.870 0.374 0.000 1.078 337 L CA 1.595 56.670 54.840 0.392 0.000 0.749 337 L CB -0.679 41.690 42.059 0.516 0.000 0.901 337 L HN 0.469 nan 8.230 nan 0.000 0.433 338 E N -0.224 120.132 120.200 0.261 0.000 2.085 338 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 338 E C 2.303 178.975 176.600 0.120 0.000 0.994 338 E CA 1.310 57.824 56.400 0.191 0.000 0.801 338 E CB -0.130 29.611 29.700 0.068 0.000 0.743 338 E HN 0.257 nan 8.360 nan 0.000 0.453 339 V N 1.609 121.543 119.914 0.033 0.000 2.287 339 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 339 V C 2.351 178.431 176.094 -0.024 0.000 1.053 339 V CA 1.625 63.879 62.300 -0.076 0.000 1.027 339 V CB -0.477 31.142 31.823 -0.339 0.000 0.646 339 V HN 0.263 nan 8.190 nan 0.000 0.447 340 L N -0.316 120.919 121.223 0.020 0.000 2.012 340 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 340 L C 2.598 179.416 176.870 -0.087 0.000 1.073 340 L CA 2.188 56.996 54.840 -0.053 0.000 0.748 340 L CB -0.589 41.447 42.059 -0.038 0.000 0.891 340 L HN 0.394 nan 8.230 nan 0.000 0.431 341 E N 0.536 120.810 120.200 0.123 0.000 2.015 341 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 341 E C 2.041 178.689 176.600 0.079 0.000 0.991 341 E CA 1.524 58.033 56.400 0.182 0.000 0.802 341 E CB -0.007 29.914 29.700 0.369 0.000 0.759 341 E HN 0.365 nan 8.360 nan 0.000 0.447 342 E N 0.036 120.287 120.200 0.084 0.000 2.085 342 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 342 E C 1.645 178.265 176.600 0.034 0.000 0.994 342 E CA 1.422 57.858 56.400 0.060 0.000 0.801 342 E CB -0.021 29.718 29.700 0.065 0.000 0.743 342 E HN 0.346 nan 8.360 nan 0.000 0.453 343 E N 0.199 120.410 120.200 0.017 0.000 2.465 343 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 343 E C -0.357 176.230 176.600 -0.022 0.000 1.053 343 E CA -0.217 56.190 56.400 0.012 0.000 0.869 343 E CB 0.215 29.933 29.700 0.030 0.000 0.977 343 E HN 0.165 nan 8.360 nan 0.000 0.483 344 N N 0.931 119.602 118.700 -0.048 0.000 2.725 344 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 344 N C 0.542 175.984 175.510 -0.114 0.000 1.031 344 N CA 0.397 53.396 53.050 -0.085 0.000 0.720 344 N CB -1.049 37.409 38.487 -0.049 0.000 0.930 344 N HN 0.338 nan 8.380 nan 0.000 0.543 345 L N -0.692 120.442 121.223 -0.148 0.000 2.217 345 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 345 L C 2.502 179.275 176.870 -0.163 0.000 1.107 345 L CA 1.404 56.163 54.840 -0.135 0.000 0.783 345 L CB -0.339 41.644 42.059 -0.127 0.000 0.919 345 L HN 0.372 nan 8.230 nan 0.000 0.442 346 A N 0.607 123.276 122.820 -0.252 0.000 1.865 346 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 346 A C 2.108 179.609 177.584 -0.139 0.000 1.191 346 A CA 1.855 53.752 52.037 -0.234 0.000 0.623 346 A CB -0.451 18.323 19.000 -0.375 0.000 0.826 346 A HN 0.343 nan 8.150 nan 0.000 0.444 347 E N -0.143 119.977 120.200 -0.132 0.000 2.070 347 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 347 E C 2.003 178.572 176.600 -0.052 0.000 1.004 347 E CA 1.570 57.923 56.400 -0.078 0.000 0.805 347 E CB -0.337 29.322 29.700 -0.068 0.000 0.744 347 E HN 0.696 nan 8.360 nan 0.000 0.451 348 N N -0.015 118.651 118.700 -0.057 0.000 2.069 348 N HA -0.166 4.573 4.740 -0.000 0.000 0.191 348 N C 1.567 177.054 175.510 -0.038 0.000 1.031 348 N CA 1.702 54.727 53.050 -0.041 0.000 0.852 348 N CB -0.330 38.131 38.487 -0.043 0.000 1.018 348 N HN 0.197 nan 8.380 nan 0.000 0.423 349 A N -0.178 122.613 122.820 -0.048 0.000 1.940 349 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 349 A C 2.018 179.600 177.584 -0.004 0.000 1.176 349 A CA 1.962 53.978 52.037 -0.035 0.000 0.631 349 A CB -0.816 18.160 19.000 -0.040 0.000 0.814 349 A HN 0.460 nan 8.150 nan 0.000 0.446 350 D N -0.370 120.034 120.400 0.007 0.000 2.091 350 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 350 D C 2.006 178.322 176.300 0.026 0.000 0.980 350 D CA 1.381 55.407 54.000 0.043 0.000 0.831 350 D CB -0.113 40.719 40.800 0.053 0.000 0.987 350 D HN 0.384 nan 8.370 nan 0.000 0.460 351 K N 0.064 120.469 120.400 0.009 0.000 2.026 351 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 351 K C 2.401 179.002 176.600 0.002 0.000 1.048 351 K CA 0.710 57.001 56.287 0.006 0.000 0.929 351 K CB -0.308 32.191 32.500 -0.000 0.000 0.713 351 K HN 0.274 nan 8.250 nan 0.000 0.439 352 L N 0.323 121.542 121.223 -0.006 0.000 2.156 352 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 352 L C 2.567 179.432 176.870 -0.009 0.000 1.095 352 L CA 1.073 55.906 54.840 -0.012 0.000 0.770 352 L CB -0.855 41.189 42.059 -0.025 0.000 0.914 352 L HN 0.329 nan 8.230 nan 0.000 0.439 353 G N 0.552 109.350 108.800 -0.003 0.000 2.422 353 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 353 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 353 G C 1.597 176.504 174.900 0.013 0.000 1.146 353 G CA 0.513 45.617 45.100 0.007 0.000 0.769 353 G HN 0.263 nan 8.290 nan 0.000 0.547 354 I N 0.496 121.074 120.570 0.014 0.000 2.226 354 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 354 I C 2.645 178.768 176.117 0.009 0.000 1.100 354 I CA 0.851 62.159 61.300 0.014 0.000 1.374 354 I CB -0.187 37.823 38.000 0.017 0.000 1.057 354 I HN 0.152 nan 8.210 nan 0.000 0.413 355 I N 0.192 120.765 120.570 0.004 0.000 2.226 355 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 355 I C 2.544 178.659 176.117 -0.004 0.000 1.100 355 I CA 1.320 62.619 61.300 -0.001 0.000 1.374 355 I CB -0.267 37.729 38.000 -0.006 0.000 1.057 355 I HN 0.272 nan 8.210 nan 0.000 0.413 356 L N 0.687 121.910 121.223 -0.001 0.000 1.970 356 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 356 L C 2.903 179.778 176.870 0.008 0.000 1.071 356 L CA 1.807 56.647 54.840 -0.001 0.000 0.751 356 L CB -0.362 41.707 42.059 0.017 0.000 0.889 356 L HN 0.224 nan 8.230 nan 0.000 0.432 357 R N -0.486 120.028 120.500 0.022 0.000 2.081 357 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 357 R C 1.992 178.304 176.300 0.020 0.000 1.131 357 R CA 1.499 57.617 56.100 0.031 0.000 0.960 357 R CB -0.422 29.897 30.300 0.031 0.000 0.856 357 R HN 0.465 nan 8.270 nan 0.000 0.436 358 N N 0.749 119.456 118.700 0.012 0.000 2.061 358 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 358 N C 1.608 177.121 175.510 0.004 0.000 1.030 358 N CA 1.301 54.356 53.050 0.008 0.000 0.856 358 N CB -0.179 38.311 38.487 0.005 0.000 1.023 358 N HN 0.230 nan 8.380 nan 0.000 0.424 359 E N 0.586 120.783 120.200 -0.004 0.000 2.107 359 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 359 E C 2.257 178.852 176.600 -0.008 0.000 0.982 359 E CA 0.282 56.674 56.400 -0.013 0.000 0.809 359 E CB -0.263 29.419 29.700 -0.031 0.000 0.756 359 E HN 0.399 nan 8.360 nan 0.000 0.459 360 L N 0.085 121.308 121.223 -0.001 0.000 2.141 360 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 360 L C 2.526 179.418 176.870 0.036 0.000 1.094 360 L CA 0.790 55.642 54.840 0.021 0.000 0.763 360 L CB -0.285 41.803 42.059 0.049 0.000 0.908 360 L HN 0.110 nan 8.230 nan 0.000 0.437 361 M N -0.850 118.768 119.600 0.030 0.000 2.476 361 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 361 M C 1.902 178.216 176.300 0.024 0.000 1.079 361 M CA 1.247 56.565 55.300 0.030 0.000 1.104 361 M CB -0.082 32.532 32.600 0.024 0.000 1.409 361 M HN 0.101 nan 8.290 nan 0.000 0.467 362 K N 0.497 120.908 120.400 0.018 0.000 2.283 362 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 362 K C 0.401 177.013 176.600 0.019 0.000 1.048 362 K CA 0.372 56.668 56.287 0.014 0.000 0.948 362 K CB -0.194 32.310 32.500 0.006 0.000 0.742 362 K HN 0.315 nan 8.250 nan 0.000 0.458 363 L N 2.460 123.701 121.223 0.029 0.000 2.483 363 L HA 0.039 4.379 4.340 -0.000 0.000 0.276 363 L C -2.051 174.843 176.870 0.039 0.000 1.213 363 L CA -1.857 53.007 54.840 0.040 0.000 0.843 363 L CB -0.256 41.840 42.059 0.061 0.000 1.107 363 L HN -0.135 nan 8.230 nan 0.000 0.487 364 P HA -0.045 nan 4.420 nan 0.000 0.264 364 P C 0.317 177.640 177.300 0.039 0.000 1.183 364 P CA 0.119 63.236 63.100 0.029 0.000 0.763 364 P CB 0.563 32.274 31.700 0.019 0.000 0.807 365 S N 0.814 116.533 115.700 0.031 0.000 2.561 365 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 365 S C 1.054 175.678 174.600 0.039 0.000 0.977 365 S CA 0.977 59.198 58.200 0.035 0.000 0.926 365 S CB -0.619 62.596 63.200 0.025 0.000 0.769 365 S HN 0.541 nan 8.310 nan 0.000 0.533 366 D N 1.038 121.459 120.400 0.035 0.000 2.355 366 D HA 0.068 4.707 4.640 -0.000 0.000 0.206 366 D C 1.556 177.891 176.300 0.059 0.000 1.010 366 D CA 0.141 54.163 54.000 0.037 0.000 0.875 366 D CB -0.370 40.440 40.800 0.017 0.000 0.966 366 D HN 0.368 nan 8.370 nan 0.000 0.512 367 V N 0.151 120.104 119.914 0.066 0.000 2.374 367 V HA 0.085 4.205 4.120 -0.000 0.000 0.241 367 V C 1.004 177.230 176.094 0.220 0.000 1.034 367 V CA 0.455 62.830 62.300 0.126 0.000 1.037 367 V CB 0.145 32.011 31.823 0.072 0.000 0.682 367 V HN 0.057 nan 8.190 nan 0.000 0.463 368 V N 1.447 121.451 119.914 0.149 0.000 2.370 368 V HA 0.292 4.412 4.120 -0.000 0.000 0.279 368 V C 1.216 177.360 176.094 0.083 0.000 1.029 368 V CA 0.596 62.971 62.300 0.125 0.000 0.870 368 V CB 1.193 33.087 31.823 0.118 0.000 0.984 368 V HN 0.627 nan 8.190 nan 0.000 0.451 369 T N 1.035 115.630 114.554 0.067 0.000 3.015 369 T HA 0.546 4.896 4.350 -0.000 0.000 0.250 369 T C 0.440 175.160 174.700 0.034 0.000 1.057 369 T CA 0.520 62.648 62.100 0.046 0.000 1.066 369 T CB 0.521 69.412 68.868 0.038 0.000 0.959 369 T HN 0.995 nan 8.240 nan 0.000 0.488 370 A N 0.448 123.289 122.820 0.035 0.000 2.566 370 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 370 A C -1.430 176.178 177.584 0.040 0.000 1.059 370 A CA -0.724 51.330 52.037 0.029 0.000 0.691 370 A CB 1.703 20.712 19.000 0.015 0.000 1.282 370 A HN 0.247 nan 8.150 nan 0.000 0.401 371 V N 2.635 122.574 119.914 0.042 0.000 2.604 371 V HA 0.893 5.013 4.120 -0.000 0.000 0.305 371 V C -0.026 176.093 176.094 0.043 0.000 1.043 371 V CA -0.569 61.765 62.300 0.056 0.000 0.888 371 V CB 1.677 33.538 31.823 0.062 0.000 0.995 371 V HN 1.200 nan 8.190 nan 0.000 0.429 372 R N 2.556 123.086 120.500 0.050 0.000 2.716 372 R HA 0.892 5.232 4.340 -0.000 0.000 0.271 372 R C -0.361 175.963 176.300 0.039 0.000 1.028 372 R CA -0.380 55.741 56.100 0.033 0.000 0.883 372 R CB 2.098 32.411 30.300 0.022 0.000 1.250 372 R HN 1.380 nan 8.270 nan 0.000 0.465 373 G N 0.887 109.699 108.800 0.020 0.000 2.369 373 G HA2 0.173 4.133 3.960 -0.000 0.000 0.307 373 G HA3 0.173 4.133 3.960 -0.000 0.000 0.307 373 G C -1.917 172.973 174.900 -0.017 0.000 1.327 373 G CA -1.064 44.045 45.100 0.016 0.000 0.963 373 G HN 0.521 nan 8.290 nan 0.000 0.590 374 K N -0.222 120.165 120.400 -0.022 0.000 2.426 374 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 374 K C 0.887 177.494 176.600 0.012 0.000 0.941 374 K CA -0.093 56.159 56.287 -0.058 0.000 0.808 374 K CB 2.204 34.601 32.500 -0.173 0.000 1.265 374 K HN 1.982 nan 8.250 nan 0.000 0.432 375 G N 1.455 110.279 108.800 0.040 0.000 2.672 375 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.324 375 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.324 375 G C 0.050 174.962 174.900 0.021 0.000 1.286 375 G CA 0.088 45.220 45.100 0.053 0.000 1.004 375 G HN 0.414 nan 8.290 nan 0.000 0.548 376 L N 0.094 121.319 121.223 0.004 0.000 2.791 376 L HA 0.530 4.869 4.340 -0.000 0.000 0.239 376 L C 0.491 177.356 176.870 -0.007 0.000 1.203 376 L CA -0.012 54.814 54.840 -0.023 0.000 1.002 376 L CB 0.058 42.072 42.059 -0.076 0.000 1.295 376 L HN 0.475 nan 8.230 nan 0.000 0.504 377 L N 0.983 122.218 121.223 0.020 0.000 2.283 377 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 377 L C -0.474 176.425 176.870 0.048 0.000 1.033 377 L CA 0.296 55.155 54.840 0.032 0.000 0.848 377 L CB 0.130 42.210 42.059 0.034 0.000 1.226 377 L HN 0.120 nan 8.230 nan 0.000 0.429 378 N N 3.617 122.365 118.700 0.080 0.000 2.455 378 N HA 0.898 5.638 4.740 -0.000 0.000 0.278 378 N C -1.416 174.159 175.510 0.109 0.000 1.291 378 N CA -0.551 52.565 53.050 0.110 0.000 0.780 378 N CB 2.268 40.852 38.487 0.162 0.000 1.520 378 N HN 0.564 nan 8.380 nan 0.000 0.486 379 A N 0.356 123.233 122.820 0.096 0.000 2.606 379 A HA 0.756 5.076 4.320 -0.000 0.000 0.293 379 A C -1.207 176.416 177.584 0.065 0.000 1.082 379 A CA -0.702 51.346 52.037 0.019 0.000 0.685 379 A CB 1.186 20.171 19.000 -0.025 0.000 1.284 379 A HN 0.622 nan 8.150 nan 0.000 0.408 380 I N -1.035 119.540 120.570 0.009 0.000 2.569 380 I HA 0.827 4.997 4.170 -0.000 0.000 0.296 380 I C -1.061 175.048 176.117 -0.014 0.000 1.028 380 I CA -1.160 60.171 61.300 0.053 0.000 1.082 380 I CB 2.011 40.104 38.000 0.156 0.000 1.264 380 I HN 0.247 nan 8.210 nan 0.000 0.429 381 V N 6.168 126.083 119.914 0.002 0.000 2.427 381 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 381 V C 0.235 176.327 176.094 -0.003 0.000 1.034 381 V CA -0.563 61.724 62.300 -0.021 0.000 0.893 381 V CB 1.438 33.251 31.823 -0.017 0.000 0.982 381 V HN 0.730 nan 8.190 nan 0.000 0.452 382 I N 0.987 121.531 120.570 -0.044 0.000 2.648 382 I HA 0.622 4.792 4.170 -0.000 0.000 0.304 382 I C 0.037 176.172 176.117 0.030 0.000 1.009 382 I CA -1.120 60.171 61.300 -0.014 0.000 1.114 382 I CB 1.599 39.461 38.000 -0.231 0.000 1.293 382 I HN 0.546 nan 8.210 nan 0.000 0.449 383 K N 4.597 125.106 120.400 0.183 0.000 2.054 383 K HA 0.076 4.395 4.320 -0.000 0.000 0.242 383 K C 0.109 176.858 176.600 0.247 0.000 1.157 383 K CA -0.041 56.359 56.287 0.188 0.000 1.079 383 K CB 0.020 32.634 32.500 0.189 0.000 1.331 383 K HN 0.708 nan 8.250 nan 0.000 0.317 384 E N 2.817 123.060 120.200 0.073 0.000 2.376 384 E HA -0.022 4.328 4.350 -0.000 0.000 0.266 384 E C -0.426 176.243 176.600 0.115 0.000 1.009 384 E CA 0.064 56.480 56.400 0.025 0.000 0.902 384 E CB 0.619 30.283 29.700 -0.061 0.000 0.972 384 E HN 0.710 nan 8.360 nan 0.000 0.439 385 T N 0.991 115.651 114.554 0.177 0.000 2.905 385 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 385 T C 0.900 175.661 174.700 0.101 0.000 1.031 385 T CA -0.827 61.359 62.100 0.145 0.000 1.002 385 T CB 1.175 70.154 68.868 0.184 0.000 1.200 385 T HN 0.438 nan 8.240 nan 0.000 0.560 386 K N 0.180 120.628 120.400 0.080 0.000 2.063 386 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 386 K C 1.179 177.825 176.600 0.077 0.000 1.048 386 K CA 1.785 58.107 56.287 0.059 0.000 0.928 386 K CB -0.127 32.401 32.500 0.047 0.000 0.713 386 K HN 0.520 nan 8.250 nan 0.000 0.442 387 D N -1.668 118.803 120.400 0.118 0.000 2.360 387 D HA 0.007 4.647 4.640 -0.000 0.000 0.210 387 D C -0.644 175.799 176.300 0.238 0.000 1.047 387 D CA 0.315 54.403 54.000 0.147 0.000 0.854 387 D CB 0.304 41.183 40.800 0.132 0.000 0.936 387 D HN 0.148 nan 8.370 nan 0.000 0.514 388 W N 2.439 123.732 121.300 -0.012 0.000 2.830 388 W HA 0.302 4.962 4.660 -0.000 0.000 0.335 388 W C -1.573 174.898 176.519 -0.080 0.000 1.043 388 W CA -0.812 56.490 57.345 -0.071 0.000 1.239 388 W CB 1.057 30.453 29.460 -0.107 0.000 1.378 388 W HN -0.195 nan 8.180 nan 0.000 0.456 389 D N 2.397 122.476 120.400 -0.535 0.000 2.626 389 D HA 0.572 5.212 4.640 -0.000 0.000 0.278 389 D C 0.615 176.553 176.300 -0.603 0.000 1.211 389 D CA -0.241 53.456 54.000 -0.505 0.000 0.903 389 D CB 0.869 41.564 40.800 -0.175 0.000 1.408 389 D HN 0.315 nan 8.370 nan 0.000 0.454 390 A N -0.231 122.353 122.820 -0.392 0.000 1.940 390 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 390 A C 1.648 179.142 177.584 -0.150 0.000 1.176 390 A CA 1.277 53.136 52.037 -0.297 0.000 0.631 390 A CB -1.194 17.699 19.000 -0.179 0.000 0.814 390 A HN 0.699 nan 8.150 nan 0.000 0.446 391 W N 0.949 122.128 121.300 -0.202 0.000 2.355 391 W HA -0.156 4.504 4.660 -0.000 0.000 0.309 391 W C 1.907 178.374 176.519 -0.087 0.000 1.206 391 W CA 2.020 59.293 57.345 -0.121 0.000 1.284 391 W CB -0.273 29.141 29.460 -0.077 0.000 1.145 391 W HN 0.336 nan 8.180 nan 0.000 0.502 392 K N -0.062 120.405 120.400 0.110 0.000 2.063 392 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 392 K C 1.786 178.458 176.600 0.120 0.000 1.048 392 K CA 1.912 58.273 56.287 0.122 0.000 0.928 392 K CB -0.700 31.870 32.500 0.118 0.000 0.713 392 K HN 0.023 nan 8.250 nan 0.000 0.442 393 V N 1.036 120.877 119.914 -0.123 0.000 2.343 393 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 393 V C 2.417 178.552 176.094 0.068 0.000 1.051 393 V CA 1.614 63.919 62.300 0.009 0.000 1.036 393 V CB -0.500 31.200 31.823 -0.205 0.000 0.654 393 V HN 0.433 nan 8.190 nan 0.000 0.451 394 C N -0.459 118.776 119.300 -0.108 0.000 2.435 394 C HA -0.024 4.436 4.460 -0.000 0.000 0.279 394 C C 2.615 177.490 174.990 -0.192 0.000 1.321 394 C CA 0.477 59.388 59.018 -0.179 0.000 1.752 394 C CB -1.104 26.427 27.740 -0.348 0.000 1.959 394 C HN 0.524 nan 8.230 nan 0.000 0.500 395 L N 0.325 121.424 121.223 -0.206 0.000 2.046 395 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 395 L C 2.845 179.726 176.870 0.018 0.000 1.077 395 L CA 1.511 56.281 54.840 -0.116 0.000 0.747 395 L CB -0.658 41.372 42.059 -0.049 0.000 0.896 395 L HN 0.305 nan 8.230 nan 0.000 0.432 396 R N -0.209 120.359 120.500 0.113 0.000 2.115 396 R HA -0.147 4.193 4.340 -0.000 0.000 0.226 396 R C 2.275 178.630 176.300 0.091 0.000 1.100 396 R CA 0.887 57.054 56.100 0.111 0.000 0.980 396 R CB -0.054 30.335 30.300 0.148 0.000 0.875 396 R HN 0.137 nan 8.270 nan 0.000 0.445 397 L N 1.389 122.673 121.223 0.103 0.000 1.989 397 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 397 L C 2.524 179.449 176.870 0.093 0.000 1.071 397 L CA 1.829 56.721 54.840 0.087 0.000 0.749 397 L CB -0.784 41.324 42.059 0.082 0.000 0.890 397 L HN 0.157 nan 8.230 nan 0.000 0.431 398 R N -0.377 120.166 120.500 0.072 0.000 2.113 398 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 398 R C 1.803 178.235 176.300 0.221 0.000 1.142 398 R CA 2.187 58.364 56.100 0.130 0.000 0.953 398 R CB -0.498 29.804 30.300 0.002 0.000 0.860 398 R HN 0.396 nan 8.270 nan 0.000 0.438 399 D N 0.123 120.598 120.400 0.124 0.000 2.221 399 D HA -0.129 4.510 4.640 -0.000 0.000 0.204 399 D C 0.773 177.110 176.300 0.060 0.000 0.982 399 D CA 1.261 55.317 54.000 0.093 0.000 0.857 399 D CB -0.346 40.485 40.800 0.052 0.000 0.934 399 D HN 0.520 nan 8.370 nan 0.000 0.475 400 N N -0.687 118.052 118.700 0.064 0.000 2.268 400 N HA 0.238 4.978 4.740 -0.000 0.000 0.204 400 N C 0.697 176.240 175.510 0.055 0.000 1.124 400 N CA 0.229 53.302 53.050 0.039 0.000 0.838 400 N CB 1.033 39.538 38.487 0.030 0.000 0.994 400 N HN 0.085 nan 8.380 nan 0.000 0.489 401 G N 1.341 110.194 108.800 0.087 0.000 2.142 401 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.225 401 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.225 401 G C -0.434 174.619 174.900 0.255 0.000 1.015 401 G CA -0.274 44.860 45.100 0.056 0.000 0.716 401 G HN 0.297 nan 8.290 nan 0.000 0.508 402 L N 0.089 121.481 121.223 0.283 0.000 2.470 402 L HA 0.759 5.099 4.340 -0.000 0.000 0.268 402 L C -0.433 176.547 176.870 0.183 0.000 0.964 402 L CA -1.049 53.932 54.840 0.236 0.000 0.839 402 L CB 1.405 43.479 42.059 0.026 0.000 1.276 402 L HN 0.073 nan 8.230 nan 0.000 0.403 403 L N 5.475 126.814 121.223 0.193 0.000 2.265 403 L HA 0.874 5.214 4.340 -0.000 0.000 0.289 403 L C -0.059 176.900 176.870 0.149 0.000 1.033 403 L CA -0.187 54.701 54.840 0.081 0.000 0.814 403 L CB 1.369 43.418 42.059 -0.015 0.000 1.203 403 L HN 0.751 nan 8.230 nan 0.000 0.423 404 A N 3.842 126.704 122.820 0.071 0.000 2.569 404 A HA 0.886 5.206 4.320 -0.000 0.000 0.290 404 A C -1.324 176.193 177.584 -0.112 0.000 1.136 404 A CA -0.721 51.349 52.037 0.055 0.000 0.710 404 A CB 2.236 21.322 19.000 0.143 0.000 1.303 404 A HN 0.554 nan 8.150 nan 0.000 0.413 405 K N 0.417 120.727 120.400 -0.151 0.000 2.468 405 K HA 0.662 4.981 4.320 -0.000 0.000 0.252 405 K C -3.074 173.419 176.600 -0.178 0.000 0.932 405 K CA -1.721 54.448 56.287 -0.196 0.000 0.794 405 K CB 2.172 34.584 32.500 -0.147 0.000 1.241 405 K HN 0.409 nan 8.250 nan 0.000 0.428 406 P HA 0.088 nan 4.420 nan 0.000 0.272 406 P C -0.343 176.912 177.300 -0.075 0.000 1.223 406 P CA -0.313 62.736 63.100 -0.085 0.000 0.784 406 P CB 1.051 32.768 31.700 0.029 0.000 0.923 407 T N -0.600 113.898 114.554 -0.094 0.000 3.034 407 T HA 0.099 4.449 4.350 -0.000 0.000 0.248 407 T C -0.055 174.410 174.700 -0.392 0.000 1.040 407 T CA 0.864 62.862 62.100 -0.169 0.000 1.107 407 T CB -0.148 68.686 68.868 -0.057 0.000 0.932 407 T HN 0.475 nan 8.240 nan 0.000 0.474 408 H N -2.463 116.573 119.070 -0.058 0.000 2.977 408 H HA 0.508 5.064 4.556 -0.000 0.000 0.350 408 H C 1.247 176.540 175.328 -0.058 0.000 1.238 408 H CA -0.333 55.683 56.048 -0.052 0.000 1.124 408 H CB 0.777 30.504 29.762 -0.059 0.000 1.866 408 H HN -0.001 nan 8.280 nan 0.000 0.550 409 G N -0.111 108.733 108.800 0.073 0.000 2.517 409 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.222 409 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.222 409 G C 0.594 175.450 174.900 -0.073 0.000 1.109 409 G CA 1.603 46.698 45.100 -0.009 0.000 0.746 409 G HN 0.802 nan 8.290 nan 0.000 0.576 410 D N -1.028 119.343 120.400 -0.049 0.000 2.469 410 D HA 0.160 4.800 4.640 -0.000 0.000 0.213 410 D C 0.515 176.757 176.300 -0.097 0.000 1.135 410 D CA -0.344 53.592 54.000 -0.106 0.000 0.834 410 D CB 0.049 40.801 40.800 -0.079 0.000 1.009 410 D HN 0.321 nan 8.370 nan 0.000 0.507 411 I N 0.910 121.449 120.570 -0.050 0.000 2.498 411 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 411 I C -0.639 175.414 176.117 -0.108 0.000 1.032 411 I CA -0.952 60.317 61.300 -0.053 0.000 1.073 411 I CB 2.404 40.419 38.000 0.025 0.000 1.251 411 I HN -0.265 nan 8.210 nan 0.000 0.426 412 I N 5.577 126.028 120.570 -0.199 0.000 2.436 412 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 412 I C -0.117 175.693 176.117 -0.512 0.000 1.010 412 I CA -0.611 60.472 61.300 -0.361 0.000 1.098 412 I CB 1.905 39.631 38.000 -0.458 0.000 1.266 412 I HN 0.551 nan 8.210 nan 0.000 0.434 413 R N 5.466 125.702 120.500 -0.440 0.000 2.349 413 R HA 0.571 4.911 4.340 -0.000 0.000 0.299 413 R C -1.739 174.297 176.300 -0.441 0.000 1.027 413 R CA -0.241 55.656 56.100 -0.338 0.000 0.958 413 R CB 0.821 31.028 30.300 -0.155 0.000 1.047 413 R HN 0.345 nan 8.270 nan 0.000 0.468 414 F N 2.534 122.528 119.950 0.074 0.000 2.477 414 F HA 0.558 5.085 4.527 -0.000 0.000 0.335 414 F C -0.147 175.660 175.800 0.012 0.000 1.130 414 F CA -0.821 57.267 58.000 0.147 0.000 0.948 414 F CB 2.416 41.571 39.000 0.257 0.000 1.154 414 F HN 0.656 nan 8.300 nan 0.000 0.439 415 A N 4.995 127.879 122.820 0.106 0.000 3.158 415 A HA 0.549 4.869 4.320 -0.000 0.000 0.302 415 A C -3.052 174.406 177.584 -0.210 0.000 1.162 415 A CA -1.232 50.766 52.037 -0.066 0.000 0.824 415 A CB 0.310 19.299 19.000 -0.018 0.000 1.322 415 A HN 0.275 nan 8.150 nan 0.000 0.510 416 P HA 0.424 nan 4.420 nan 0.000 0.276 416 P C -2.856 174.275 177.300 -0.282 0.000 1.244 416 P CA -1.536 61.229 63.100 -0.558 0.000 0.801 416 P CB 0.181 31.197 31.700 -1.140 0.000 1.006 417 P HA 0.087 nan 4.420 nan 0.000 0.268 417 P C 0.913 178.141 177.300 -0.119 0.000 1.208 417 P CA 0.270 63.293 63.100 -0.128 0.000 0.777 417 P CB 0.217 31.859 31.700 -0.096 0.000 0.875 418 L N 1.836 123.006 121.223 -0.087 0.000 2.552 418 L HA -0.055 4.285 4.340 -0.000 0.000 0.227 418 L C 1.760 178.599 176.870 -0.052 0.000 1.146 418 L CA 0.525 55.319 54.840 -0.077 0.000 0.858 418 L CB -0.680 41.335 42.059 -0.073 0.000 0.969 418 L HN 0.273 nan 8.230 nan 0.000 0.451 419 V N -2.732 117.164 119.914 -0.029 0.000 3.573 419 V HA 0.046 4.166 4.120 -0.000 0.000 0.270 419 V C 1.193 177.285 176.094 -0.004 0.000 1.221 419 V CA -0.096 62.207 62.300 0.005 0.000 1.163 419 V CB -0.695 31.160 31.823 0.053 0.000 0.847 419 V HN 0.247 nan 8.190 nan 0.000 0.468 420 I N 2.106 122.654 120.570 -0.036 0.000 2.683 420 I HA 0.134 4.303 4.170 -0.000 0.000 0.286 420 I C 0.776 176.886 176.117 -0.011 0.000 1.175 420 I CA 0.199 61.480 61.300 -0.031 0.000 1.429 420 I CB 0.359 38.315 38.000 -0.074 0.000 1.371 420 I HN 0.289 nan 8.210 nan 0.000 0.569 421 K N 5.813 126.222 120.400 0.016 0.000 2.098 421 K HA 0.132 4.452 4.320 -0.000 0.000 0.244 421 K C 0.743 177.352 176.600 0.015 0.000 1.014 421 K CA -0.543 55.757 56.287 0.022 0.000 0.917 421 K CB 0.894 33.420 32.500 0.043 0.000 1.072 421 K HN 0.605 nan 8.250 nan 0.000 0.477 422 E N 1.300 121.508 120.200 0.013 0.000 2.051 422 E HA -0.250 4.099 4.350 -0.000 0.000 0.192 422 E C 1.262 177.866 176.600 0.007 0.000 0.991 422 E CA 2.023 58.426 56.400 0.005 0.000 0.799 422 E CB 0.079 29.782 29.700 0.005 0.000 0.748 422 E HN 0.666 nan 8.360 nan 0.000 0.449 423 D N 0.281 120.695 120.400 0.023 0.000 2.144 423 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 423 D C 1.544 177.867 176.300 0.037 0.000 0.984 423 D CA 1.209 55.227 54.000 0.030 0.000 0.834 423 D CB -0.609 40.219 40.800 0.047 0.000 0.955 423 D HN 0.328 nan 8.370 nan 0.000 0.465 424 E N -0.124 120.116 120.200 0.067 0.000 2.058 424 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 424 E C 2.161 178.704 176.600 -0.094 0.000 0.997 424 E CA 0.800 57.256 56.400 0.094 0.000 0.801 424 E CB -0.217 29.583 29.700 0.166 0.000 0.746 424 E HN 0.216 nan 8.360 nan 0.000 0.450 425 L N 1.124 122.314 121.223 -0.054 0.000 2.046 425 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 425 L C 2.187 178.989 176.870 -0.113 0.000 1.077 425 L CA 1.661 56.466 54.840 -0.057 0.000 0.747 425 L CB -0.064 41.987 42.059 -0.015 0.000 0.896 425 L HN -0.061 nan 8.230 nan 0.000 0.432 426 R N -0.607 119.844 120.500 -0.082 0.000 2.096 426 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 426 R C 2.257 178.484 176.300 -0.123 0.000 1.127 426 R CA 1.589 57.638 56.100 -0.084 0.000 0.968 426 R CB -0.414 29.861 30.300 -0.042 0.000 0.861 426 R HN 0.547 nan 8.270 nan 0.000 0.440 427 E N 0.458 120.577 120.200 -0.135 0.000 2.051 427 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 427 E C 1.777 178.195 176.600 -0.303 0.000 0.991 427 E CA 1.384 57.699 56.400 -0.141 0.000 0.799 427 E CB 0.138 29.825 29.700 -0.022 0.000 0.748 427 E HN 0.168 nan 8.360 nan 0.000 0.449 428 S N 0.607 115.955 115.700 -0.587 0.000 2.370 428 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 428 S C 1.951 176.236 174.600 -0.524 0.000 1.033 428 S CA 1.109 58.850 58.200 -0.765 0.000 1.011 428 S CB -0.237 62.398 63.200 -0.942 0.000 0.852 428 S HN 0.290 nan 8.310 nan 0.000 0.457 429 I N 1.263 121.618 120.570 -0.358 0.000 2.226 429 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 429 I C 2.702 178.701 176.117 -0.195 0.000 1.100 429 I CA 1.310 62.450 61.300 -0.266 0.000 1.374 429 I CB -0.284 37.617 38.000 -0.164 0.000 1.057 429 I HN 0.356 nan 8.210 nan 0.000 0.413 430 E N 1.161 121.269 120.200 -0.154 0.000 2.106 430 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 430 E C 2.331 178.875 176.600 -0.094 0.000 0.984 430 E CA 1.063 57.405 56.400 -0.098 0.000 0.806 430 E CB 0.052 29.712 29.700 -0.067 0.000 0.750 430 E HN 0.471 nan 8.360 nan 0.000 0.458 431 I N 0.629 121.121 120.570 -0.130 0.000 2.226 431 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 431 I C 2.291 178.347 176.117 -0.102 0.000 1.100 431 I CA 0.904 62.144 61.300 -0.100 0.000 1.374 431 I CB -0.174 37.765 38.000 -0.103 0.000 1.057 431 I HN 0.172 nan 8.210 nan 0.000 0.413 432 I N 0.716 121.173 120.570 -0.188 0.000 2.179 432 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 432 I C 2.294 178.388 176.117 -0.038 0.000 1.088 432 I CA 1.312 62.525 61.300 -0.145 0.000 1.357 432 I CB -0.553 37.253 38.000 -0.323 0.000 1.051 432 I HN 0.279 nan 8.210 nan 0.000 0.409 433 N N 0.990 119.655 118.700 -0.058 0.000 2.018 433 N HA -0.244 4.495 4.740 -0.000 0.000 0.196 433 N C 1.816 177.337 175.510 0.019 0.000 1.043 433 N CA 1.413 54.456 53.050 -0.012 0.000 0.856 433 N CB -0.410 38.059 38.487 -0.030 0.000 1.042 433 N HN 0.314 nan 8.380 nan 0.000 0.423 434 K N 0.294 120.694 120.400 0.000 0.000 2.032 434 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 434 K C 1.785 178.407 176.600 0.036 0.000 1.048 434 K CA 1.590 57.882 56.287 0.008 0.000 0.927 434 K CB -0.165 32.329 32.500 -0.010 0.000 0.712 434 K HN 0.148 nan 8.250 nan 0.000 0.441 435 T N 2.178 116.768 114.554 0.059 0.000 2.674 435 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 435 T C 1.876 176.746 174.700 0.284 0.000 1.039 435 T CA 1.326 63.501 62.100 0.124 0.000 1.150 435 T CB -0.121 68.835 68.868 0.147 0.000 0.864 435 T HN 0.134 nan 8.240 nan 0.000 0.427 436 I N 1.148 121.892 120.570 0.290 0.000 2.151 436 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 436 I C 2.221 178.529 176.117 0.318 0.000 1.080 436 I CA 1.620 63.147 61.300 0.377 0.000 1.339 436 I CB -1.002 37.149 38.000 0.252 0.000 1.039 436 I HN 0.289 nan 8.210 nan 0.000 0.409 437 L N 0.544 121.867 121.223 0.166 0.000 2.552 437 L HA -0.058 4.282 4.340 -0.000 0.000 0.227 437 L C 2.400 179.302 176.870 0.054 0.000 1.146 437 L CA 0.675 55.566 54.840 0.085 0.000 0.858 437 L CB -0.477 41.606 42.059 0.041 0.000 0.969 437 L HN 0.287 nan 8.230 nan 0.000 0.451 438 S N -0.805 114.926 115.700 0.052 0.000 2.522 438 S HA 0.036 4.506 4.470 -0.000 0.000 0.227 438 S C 0.704 175.203 174.600 -0.169 0.000 0.986 438 S CA -0.144 58.009 58.200 -0.079 0.000 0.929 438 S CB -0.338 62.772 63.200 -0.150 0.000 0.769 438 S HN 0.135 nan 8.310 nan 0.000 0.529 439 F N 0.000 119.924 119.950 -0.044 0.000 2.286 439 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 439 F CA 0.000 57.928 58.000 -0.120 0.000 1.383 439 F CB 0.000 38.863 39.000 -0.229 0.000 1.145 439 F HN 0.000 nan 8.300 nan 0.000 0.574