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 3mmu_1_A DATA FIRST_RESID 3 DATA SEQUENCE VDPFERNKIL GRGINIGNAL EAPNEGDWGV VIKDEFFDII KEAGFSHVRI DATA SEQUENCE PIRWSTHAYA FPPYKIMDRF FKRVDEVING ALKRGLAVVI NIHHYEELMN DATA SEQUENCE DPEEHKERFL ALWKQIADRY KDYPETLFFE ILNEPHGNLT PEKWNELLEE DATA SEQUENCE ALKVIRSIDK KHTIIIGTAE WGGISALEKL SVPKWEKNSI VTIHYYNPFE DATA SEQUENCE FTHQGAEWVE GSEKWLGRKW GSPDDQKHLI EEFNFIEEWS KKNKRPIYIG DATA SEQUENCE EFGAYRKADL ESRIKWTSFV VREMEKRRWS WAYWEFCSGF GVYDTLRKTW DATA SEQUENCE NKDLLEALI 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.098 176.094 0.007 0.000 1.182 3 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 3 V CB 0.000 31.790 31.823 -0.054 0.000 1.184 4 D N 7.892 128.308 120.400 0.026 0.000 2.396 4 D HA 0.520 5.159 4.640 -0.002 0.000 0.225 4 D C -1.433 174.912 176.300 0.074 0.000 1.121 4 D CA -2.040 52.006 54.000 0.075 0.000 0.853 4 D CB 2.339 43.198 40.800 0.097 0.000 1.043 4 D HN 0.445 nan 8.370 nan 0.000 0.500 5 P HA -0.121 nan 4.420 nan 0.000 0.220 5 P C 1.385 178.632 177.300 -0.088 0.000 1.148 5 P CA 0.745 63.816 63.100 -0.050 0.000 0.803 5 P CB 0.102 31.715 31.700 -0.145 0.000 0.782 6 F N 0.619 120.593 119.950 0.040 0.000 2.206 6 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 6 F C 2.573 178.400 175.800 0.046 0.000 1.090 6 F CA 1.070 59.098 58.000 0.047 0.000 1.323 6 F CB -0.609 38.416 39.000 0.041 0.000 1.028 6 F HN -0.136 nan 8.300 nan 0.000 0.492 7 E N 0.188 120.512 120.200 0.207 0.000 2.106 7 E HA -0.111 4.237 4.350 -0.002 0.000 0.192 7 E C 2.369 179.030 176.600 0.101 0.000 0.984 7 E CA 0.649 57.124 56.400 0.126 0.000 0.806 7 E CB -0.156 29.596 29.700 0.086 0.000 0.750 7 E HN 0.262 nan 8.360 nan 0.000 0.458 8 R N 0.683 121.241 120.500 0.097 0.000 2.092 8 R HA -0.080 4.259 4.340 -0.002 0.000 0.231 8 R C 1.966 178.372 176.300 0.177 0.000 1.119 8 R CA 0.843 57.033 56.100 0.151 0.000 0.970 8 R CB -0.671 29.706 30.300 0.128 0.000 0.864 8 R HN 0.136 nan 8.270 nan 0.000 0.440 9 N N 1.290 120.031 118.700 0.069 0.000 2.244 9 N HA -0.144 4.595 4.740 -0.002 0.000 0.183 9 N C 1.620 177.129 175.510 -0.003 0.000 1.016 9 N CA 1.204 54.236 53.050 -0.029 0.000 0.866 9 N CB 0.006 38.474 38.487 -0.031 0.000 0.980 9 N HN 0.177 nan 8.380 nan 0.000 0.430 10 K N 0.324 120.762 120.400 0.064 0.000 2.057 10 K HA -0.040 4.278 4.320 -0.002 0.000 0.206 10 K C 1.911 178.531 176.600 0.033 0.000 1.050 10 K CA 0.978 57.301 56.287 0.060 0.000 0.935 10 K CB -0.173 32.375 32.500 0.080 0.000 0.715 10 K HN 0.186 nan 8.250 nan 0.000 0.439 11 I N 1.361 121.964 120.570 0.055 0.000 2.208 11 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 11 I C 2.362 178.495 176.117 0.027 0.000 1.097 11 I CA 0.588 61.930 61.300 0.070 0.000 1.363 11 I CB -0.227 37.850 38.000 0.128 0.000 1.051 11 I HN 0.227 nan 8.210 nan 0.000 0.413 12 L N 0.729 121.897 121.223 -0.093 0.000 1.970 12 L HA -0.029 4.310 4.340 -0.002 0.000 0.212 12 L C 1.621 178.382 176.870 -0.182 0.000 1.071 12 L CA 2.108 56.696 54.840 -0.419 0.000 0.751 12 L CB -1.329 40.184 42.059 -0.912 0.000 0.889 12 L HN 0.446 nan 8.230 nan 0.000 0.432 13 G N -0.698 108.030 108.800 -0.120 0.000 2.582 13 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.288 13 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.288 13 G C 0.105 174.921 174.900 -0.140 0.000 1.247 13 G CA 0.467 45.523 45.100 -0.074 0.000 0.972 13 G HN 0.567 nan 8.290 nan 0.000 0.557 14 R N 0.636 120.942 120.500 -0.323 0.000 2.357 14 R HA 0.563 4.902 4.340 -0.002 0.000 0.296 14 R C 0.634 176.681 176.300 -0.422 0.000 1.052 14 R CA 0.372 55.953 56.100 -0.866 0.000 0.988 14 R CB 1.154 30.913 30.300 -0.901 0.000 1.025 14 R HN 1.040 nan 8.270 nan 0.000 0.469 15 G N 1.520 110.020 108.800 -0.500 0.000 2.721 15 G HA2 0.648 4.607 3.960 -0.002 0.000 0.296 15 G HA3 0.648 4.607 3.960 -0.002 0.000 0.296 15 G C -1.691 173.107 174.900 -0.171 0.000 1.383 15 G CA -0.562 44.188 45.100 -0.584 0.000 0.788 15 G HN 0.492 nan 8.290 nan 0.000 0.500 16 I N -0.024 120.327 120.570 -0.365 0.000 2.692 16 I HA 0.359 4.528 4.170 -0.002 0.000 0.293 16 I C -1.025 175.033 176.117 -0.099 0.000 1.200 16 I CA -1.016 60.160 61.300 -0.207 0.000 1.036 16 I CB 2.169 39.826 38.000 -0.571 0.000 1.258 16 I HN 0.379 nan 8.210 nan 0.000 0.421 17 N N 7.485 126.186 118.700 0.002 0.000 2.497 17 N HA 0.354 5.093 4.740 -0.002 0.000 0.271 17 N C -0.720 174.710 175.510 -0.133 0.000 1.142 17 N CA 0.116 53.157 53.050 -0.016 0.000 0.965 17 N CB 1.380 39.868 38.487 0.002 0.000 1.077 17 N HN 0.427 nan 8.380 nan 0.000 0.462 18 I N 2.054 122.567 120.570 -0.095 0.000 2.317 18 I HA 0.216 4.385 4.170 -0.002 0.000 0.286 18 I C 1.157 177.211 176.117 -0.104 0.000 1.119 18 I CA -0.470 60.776 61.300 -0.090 0.000 1.228 18 I CB 0.482 38.449 38.000 -0.055 0.000 1.476 18 I HN 0.381 nan 8.210 nan 0.000 0.514 19 G N 2.640 111.280 108.800 -0.266 0.000 2.557 19 G HA2 0.267 4.226 3.960 -0.002 0.000 0.302 19 G HA3 0.267 4.226 3.960 -0.002 0.000 0.302 19 G C 0.244 175.094 174.900 -0.083 0.000 1.311 19 G CA -0.739 44.188 45.100 -0.289 0.000 1.030 19 G HN 0.731 nan 8.290 nan 0.000 0.509 20 N N -1.696 117.064 118.700 0.101 0.000 2.696 20 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 20 N C 0.603 176.217 175.510 0.173 0.000 1.090 20 N CA 0.642 53.854 53.050 0.271 0.000 0.716 20 N CB -0.512 38.090 38.487 0.191 0.000 1.020 20 N HN 0.749 nan 8.380 nan 0.000 0.548 21 A N -0.445 122.430 122.820 0.091 0.000 2.185 21 A HA 0.454 4.772 4.320 -0.002 0.000 0.208 21 A C 1.239 178.813 177.584 -0.017 0.000 2.237 21 A CA -0.226 51.835 52.037 0.040 0.000 1.587 21 A CB -0.109 18.918 19.000 0.046 0.000 1.091 21 A HN 0.098 nan 8.150 nan 0.000 0.449 22 L N 1.215 122.426 121.223 -0.021 0.000 2.552 22 L HA 0.004 4.343 4.340 -0.002 0.000 0.227 22 L C 2.035 178.885 176.870 -0.033 0.000 1.146 22 L CA 1.066 55.889 54.840 -0.028 0.000 0.858 22 L CB -0.013 42.005 42.059 -0.068 0.000 0.969 22 L HN 0.754 nan 8.230 nan 0.000 0.451 23 E N 0.566 120.743 120.200 -0.039 0.000 2.474 23 E HA 0.099 4.448 4.350 -0.002 0.000 0.195 23 E C 0.728 177.225 176.600 -0.172 0.000 1.039 23 E CA 0.088 56.505 56.400 0.030 0.000 0.881 23 E CB 0.235 29.994 29.700 0.099 0.000 0.970 23 E HN 0.233 nan 8.360 nan 0.000 0.486 24 A N 2.288 124.798 122.820 -0.518 0.000 2.310 24 A HA 0.334 4.653 4.320 -0.002 0.000 0.260 24 A C -1.485 175.699 177.584 -0.667 0.000 1.112 24 A CA -1.020 50.286 52.037 -1.218 0.000 0.804 24 A CB -0.022 18.321 19.000 -1.096 0.000 1.081 24 A HN -0.038 nan 8.150 nan 0.000 0.499 25 P HA -0.077 nan 4.420 nan 0.000 0.216 25 P C 0.035 177.152 177.300 -0.304 0.000 1.153 25 P CA 1.340 64.209 63.100 -0.386 0.000 0.858 25 P CB 0.106 31.636 31.700 -0.282 0.000 0.789 26 N N -1.260 117.310 118.700 -0.217 0.000 2.262 26 N HA 0.101 4.840 4.740 -0.002 0.000 0.295 26 N C -0.776 174.687 175.510 -0.079 0.000 1.161 26 N CA -0.626 52.394 53.050 -0.051 0.000 0.767 26 N CB 1.688 40.159 38.487 -0.026 0.000 1.499 26 N HN -0.044 nan 8.380 nan 0.000 0.476 27 E N 0.073 120.266 120.200 -0.012 0.000 2.493 27 E HA 0.170 4.518 4.350 -0.002 0.000 0.255 27 E C 0.758 177.344 176.600 -0.024 0.000 0.999 27 E CA 0.911 57.295 56.400 -0.026 0.000 0.934 27 E CB 0.010 29.704 29.700 -0.011 0.000 0.940 27 E HN 0.828 nan 8.360 nan 0.000 0.473 28 G N 4.671 113.462 108.800 -0.016 0.000 2.232 28 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.226 28 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.226 28 G C 0.724 175.640 174.900 0.027 0.000 0.996 28 G CA 0.222 45.330 45.100 0.013 0.000 0.626 28 G HN 0.655 nan 8.290 nan 0.000 0.509 29 D N -0.434 119.952 120.400 -0.024 0.000 2.182 29 D HA -0.035 4.604 4.640 -0.002 0.000 0.201 29 D C 1.321 177.748 176.300 0.211 0.000 0.986 29 D CA 1.081 55.084 54.000 0.005 0.000 0.847 29 D CB -0.084 40.626 40.800 -0.150 0.000 0.942 29 D HN 0.609 nan 8.370 nan 0.000 0.467 30 W N -0.312 120.989 121.300 0.001 0.000 2.966 30 W HA 0.473 5.132 4.660 -0.001 0.000 0.406 30 W C 1.293 177.809 176.519 -0.007 0.000 1.027 30 W CA 0.021 57.362 57.345 -0.006 0.000 1.930 30 W CB 0.071 29.529 29.460 -0.003 0.000 1.144 30 W HN 0.071 nan 8.180 nan 0.000 0.626 31 G N -0.303 108.611 108.800 0.190 0.000 2.201 31 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.212 31 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.212 31 G C -0.393 174.561 174.900 0.090 0.000 0.994 31 G CA -0.051 45.114 45.100 0.109 0.000 0.644 31 G HN -0.017 nan 8.290 nan 0.000 0.508 32 V N 0.941 120.919 119.914 0.106 0.000 2.588 32 V HA 0.746 4.865 4.120 -0.002 0.000 0.304 32 V C 0.010 176.164 176.094 0.100 0.000 1.042 32 V CA -0.867 61.502 62.300 0.116 0.000 0.877 32 V CB 2.060 33.955 31.823 0.120 0.000 0.996 32 V HN 0.355 nan 8.190 nan 0.000 0.425 33 V N 5.164 125.140 119.914 0.102 0.000 2.495 33 V HA 0.474 4.592 4.120 -0.002 0.000 0.298 33 V C -0.003 176.081 176.094 -0.015 0.000 1.031 33 V CA -0.562 61.753 62.300 0.026 0.000 0.871 33 V CB 2.100 33.909 31.823 -0.022 0.000 0.988 33 V HN 0.713 nan 8.190 nan 0.000 0.432 34 I N 5.261 125.786 120.570 -0.076 0.000 2.293 34 I HA 0.174 4.343 4.170 -0.002 0.000 0.299 34 I C 0.375 176.166 176.117 -0.543 0.000 1.153 34 I CA -0.329 60.847 61.300 -0.206 0.000 1.302 34 I CB 0.014 37.977 38.000 -0.062 0.000 1.460 34 I HN 0.456 nan 8.210 nan 0.000 0.552 35 K N 4.203 123.869 120.400 -1.223 0.000 2.350 35 K HA 0.002 4.321 4.320 -0.002 0.000 0.279 35 K C 0.781 176.922 176.600 -0.765 0.000 1.027 35 K CA 0.025 55.727 56.287 -0.976 0.000 0.969 35 K CB 0.940 32.785 32.500 -1.092 0.000 0.954 35 K HN 0.432 nan 8.250 nan 0.000 0.474 36 D N 2.194 122.400 120.400 -0.324 0.000 2.158 36 D HA -0.215 4.423 4.640 -0.002 0.000 0.197 36 D C 1.432 177.696 176.300 -0.060 0.000 0.995 36 D CA 1.533 55.500 54.000 -0.056 0.000 0.846 36 D CB 0.280 41.107 40.800 0.045 0.000 0.941 36 D HN 0.706 nan 8.370 nan 0.000 0.456 37 E N -1.258 118.865 120.200 -0.127 0.000 2.171 37 E HA -0.216 4.133 4.350 -0.002 0.000 0.197 37 E C 1.656 178.284 176.600 0.048 0.000 0.997 37 E CA 0.733 57.122 56.400 -0.018 0.000 0.810 37 E CB -0.169 29.526 29.700 -0.009 0.000 0.738 37 E HN 0.320 nan 8.360 nan 0.000 0.467 38 F N -0.015 119.753 119.950 -0.303 0.000 2.154 38 F HA -0.189 4.337 4.527 -0.002 0.000 0.301 38 F C 1.932 177.458 175.800 -0.456 0.000 1.087 38 F CA 0.885 58.605 58.000 -0.467 0.000 1.274 38 F CB -1.068 37.492 39.000 -0.733 0.000 1.009 38 F HN 0.106 nan 8.300 nan 0.000 0.485 39 F N 0.372 120.366 119.950 0.073 0.000 2.234 39 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 39 F C 2.231 178.056 175.800 0.040 0.000 1.087 39 F CA 0.828 58.838 58.000 0.016 0.000 1.340 39 F CB -1.044 37.962 39.000 0.011 0.000 1.031 39 F HN -0.034 nan 8.300 nan 0.000 0.500 40 D N 0.487 121.010 120.400 0.205 0.000 2.097 40 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 40 D C 2.482 178.875 176.300 0.154 0.000 0.984 40 D CA 1.308 55.403 54.000 0.158 0.000 0.826 40 D CB -0.416 40.462 40.800 0.129 0.000 0.973 40 D HN 0.257 nan 8.370 nan 0.000 0.460 41 I N 0.918 121.567 120.570 0.131 0.000 2.163 41 I HA -0.245 3.924 4.170 -0.002 0.000 0.243 41 I C 2.466 178.754 176.117 0.284 0.000 1.085 41 I CA 0.896 62.289 61.300 0.156 0.000 1.347 41 I CB -0.143 37.828 38.000 -0.049 0.000 1.044 41 I HN -0.062 nan 8.210 nan 0.000 0.408 42 I N 0.266 120.937 120.570 0.168 0.000 2.286 42 I HA -0.240 3.928 4.170 -0.002 0.000 0.245 42 I C 2.526 178.833 176.117 0.317 0.000 1.104 42 I CA 1.006 62.454 61.300 0.247 0.000 1.397 42 I CB -0.222 37.740 38.000 -0.064 0.000 1.072 42 I HN 0.103 nan 8.210 nan 0.000 0.417 43 K N 1.459 121.989 120.400 0.218 0.000 2.057 43 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 43 K C 1.853 178.537 176.600 0.139 0.000 1.050 43 K CA 1.587 57.978 56.287 0.173 0.000 0.935 43 K CB -0.178 32.406 32.500 0.139 0.000 0.715 43 K HN 0.277 nan 8.250 nan 0.000 0.439 44 E N -0.678 119.612 120.200 0.151 0.000 2.204 44 E HA -0.126 4.222 4.350 -0.002 0.000 0.195 44 E C 1.518 178.161 176.600 0.071 0.000 0.990 44 E CA 0.947 57.416 56.400 0.116 0.000 0.821 44 E CB -0.077 29.710 29.700 0.145 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.477 45 A N -0.052 122.827 122.820 0.098 0.000 2.208 45 A HA 0.219 4.538 4.320 -0.002 0.000 0.209 45 A C 1.731 179.169 177.584 -0.244 0.000 1.161 45 A CA 0.941 52.912 52.037 -0.110 0.000 0.782 45 A CB -0.006 18.880 19.000 -0.190 0.000 0.816 45 A HN 0.343 nan 8.150 nan 0.000 0.477 46 G N -2.301 106.423 108.800 -0.128 0.000 2.184 46 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.206 46 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.206 46 G C -0.033 174.722 174.900 -0.242 0.000 0.995 46 G CA -0.172 44.807 45.100 -0.202 0.000 0.651 46 G HN 0.264 nan 8.290 nan 0.000 0.511 47 F N 1.187 121.113 119.950 -0.040 0.000 2.459 47 F HA 0.550 5.075 4.527 -0.002 0.000 0.346 47 F C 1.702 177.469 175.800 -0.054 0.000 1.128 47 F CA 0.742 58.700 58.000 -0.070 0.000 1.268 47 F CB 1.688 40.654 39.000 -0.057 0.000 1.161 47 F HN 0.034 nan 8.300 nan 0.000 0.583 48 S N 0.699 116.465 115.700 0.110 0.000 2.470 48 S HA -0.009 4.460 4.470 -0.002 0.000 0.222 48 S C 0.047 174.745 174.600 0.163 0.000 1.024 48 S CA 0.254 58.512 58.200 0.097 0.000 0.931 48 S CB -0.308 62.927 63.200 0.058 0.000 0.791 48 S HN 0.768 nan 8.310 nan 0.000 0.513 49 H N -0.738 118.370 119.070 0.063 0.000 2.990 49 H HA 0.609 5.163 4.556 -0.002 0.000 0.343 49 H C -1.320 174.043 175.328 0.059 0.000 1.270 49 H CA -0.598 55.476 56.048 0.042 0.000 1.118 49 H CB 1.300 31.041 29.762 -0.034 0.000 1.861 49 H HN 0.095 nan 8.280 nan 0.000 0.544 50 V N -0.154 119.840 119.914 0.134 0.000 2.680 50 V HA 0.632 4.751 4.120 -0.002 0.000 0.309 50 V C 0.044 176.312 176.094 0.289 0.000 1.052 50 V CA -1.126 61.224 62.300 0.085 0.000 0.908 50 V CB 1.806 33.709 31.823 0.135 0.000 1.001 50 V HN 0.901 nan 8.190 nan 0.000 0.431 51 R N 4.129 124.781 120.500 0.253 0.000 2.294 51 R HA 0.645 4.984 4.340 -0.002 0.000 0.319 51 R C -1.157 175.270 176.300 0.212 0.000 0.984 51 R CA -0.740 55.551 56.100 0.320 0.000 0.861 51 R CB 1.231 31.782 30.300 0.418 0.000 1.104 51 R HN 0.796 nan 8.270 nan 0.000 0.451 52 I N 6.963 127.657 120.570 0.207 0.000 2.388 52 I HA 0.314 4.483 4.170 -0.002 0.000 0.281 52 I C -2.288 173.904 176.117 0.125 0.000 1.046 52 I CA -3.023 58.359 61.300 0.137 0.000 1.187 52 I CB 1.062 39.133 38.000 0.118 0.000 1.351 52 I HN 0.433 nan 8.210 nan 0.000 0.472 53 P HA 0.284 nan 4.420 nan 0.000 0.267 53 P C -0.437 176.842 177.300 -0.035 0.000 1.209 53 P CA 0.326 63.381 63.100 -0.074 0.000 0.763 53 P CB 0.606 32.058 31.700 -0.413 0.000 0.816 54 I N 3.202 123.802 120.570 0.049 0.000 2.499 54 I HA 0.379 4.548 4.170 -0.002 0.000 0.288 54 I C 0.505 176.598 176.117 -0.040 0.000 1.048 54 I CA -0.821 60.429 61.300 -0.083 0.000 1.062 54 I CB 2.510 40.327 38.000 -0.304 0.000 1.238 54 I HN 0.091 nan 8.210 nan 0.000 0.426 55 R N 4.833 125.287 120.500 -0.076 0.000 2.391 55 R HA 0.225 4.564 4.340 -0.002 0.000 0.310 55 R C -0.155 176.034 176.300 -0.185 0.000 1.174 55 R CA -0.181 55.891 56.100 -0.047 0.000 1.118 55 R CB 0.324 30.589 30.300 -0.059 0.000 1.134 55 R HN 0.640 nan 8.270 nan 0.000 0.524 56 W N 1.097 122.351 121.300 -0.077 0.000 2.518 56 W HA -0.112 4.547 4.660 -0.002 0.000 0.273 56 W C 2.260 178.554 176.519 -0.376 0.000 1.247 56 W CA 0.955 58.188 57.345 -0.188 0.000 1.288 56 W CB 0.104 29.434 29.460 -0.216 0.000 1.107 56 W HN 0.547 nan 8.180 nan 0.000 0.586 57 S N -0.567 114.971 115.700 -0.270 0.000 2.419 57 S HA -0.178 4.290 4.470 -0.002 0.000 0.233 57 S C 1.519 175.853 174.600 -0.443 0.000 1.016 57 S CA 1.606 59.488 58.200 -0.529 0.000 0.974 57 S CB -1.259 61.372 63.200 -0.948 0.000 0.786 57 S HN 0.303 nan 8.310 nan 0.000 0.492 58 T N -1.828 112.402 114.554 -0.540 0.000 3.163 58 T HA 0.231 4.580 4.350 -0.002 0.000 0.252 58 T C 0.397 174.493 174.700 -1.006 0.000 1.056 58 T CA -0.200 61.480 62.100 -0.699 0.000 0.947 58 T CB -0.304 68.125 68.868 -0.731 0.000 1.016 58 T HN 0.566 nan 8.240 nan 0.000 0.554 59 H N 0.414 119.182 119.070 -0.504 0.000 2.777 59 H HA 0.693 5.248 4.556 -0.002 0.000 0.244 59 H C 0.007 175.109 175.328 -0.377 0.000 1.185 59 H CA -0.404 55.312 56.048 -0.554 0.000 0.945 59 H CB 0.554 29.663 29.762 -1.088 0.000 1.994 59 H HN 0.518 nan 8.280 nan 0.000 0.638 60 A N 0.298 122.958 122.820 -0.266 0.000 2.539 60 A HA 0.529 4.848 4.320 -0.002 0.000 0.296 60 A C -1.259 176.201 177.584 -0.207 0.000 1.073 60 A CA -0.702 51.209 52.037 -0.210 0.000 0.700 60 A CB 1.299 20.247 19.000 -0.087 0.000 1.296 60 A HN 0.168 nan 8.150 nan 0.000 0.405 61 Y N 0.671 120.991 120.300 0.034 0.000 2.578 61 Y HA 0.226 4.775 4.550 -0.002 0.000 0.339 61 Y C 1.680 177.610 175.900 0.051 0.000 1.231 61 Y CA 0.899 59.021 58.100 0.037 0.000 1.461 61 Y CB 0.903 39.397 38.460 0.056 0.000 1.323 61 Y HN 0.805 nan 8.280 nan 0.000 0.590 62 A N 2.999 125.878 122.820 0.098 0.000 2.016 62 A HA 0.059 4.378 4.320 -0.002 0.000 0.217 62 A C -0.060 177.349 177.584 -0.291 0.000 1.162 62 A CA 0.830 52.744 52.037 -0.205 0.000 0.662 62 A CB -0.272 18.387 19.000 -0.568 0.000 0.812 62 A HN 0.547 nan 8.150 nan 0.000 0.450 63 F N -1.219 118.798 119.950 0.113 0.000 2.556 63 F HA 0.521 5.047 4.527 -0.002 0.000 0.327 63 F C -2.453 172.934 175.800 -0.688 0.000 1.059 63 F CA -3.118 54.780 58.000 -0.169 0.000 0.953 63 F CB 0.719 39.658 39.000 -0.101 0.000 1.227 63 F HN -0.231 nan 8.300 nan 0.000 0.478 64 P HA -0.001 nan 4.420 nan 0.000 0.264 64 P C -1.933 175.162 177.300 -0.343 0.000 1.183 64 P CA -0.563 61.998 63.100 -0.899 0.000 0.763 64 P CB -0.015 31.427 31.700 -0.430 0.000 0.807 65 P HA 0.076 nan 4.420 nan 0.000 0.256 65 P C -0.697 176.626 177.300 0.038 0.000 1.384 65 P CA -0.327 62.702 63.100 -0.118 0.000 0.879 65 P CB -0.213 31.483 31.700 -0.006 0.000 1.403 66 Y N -1.641 118.740 120.300 0.135 0.000 3.168 66 Y HA -0.250 4.298 4.550 -0.002 0.000 0.207 66 Y C 0.711 176.692 175.900 0.135 0.000 1.280 66 Y CA 0.143 58.324 58.100 0.134 0.000 1.235 66 Y CB -2.754 35.755 38.460 0.082 0.000 1.370 66 Y HN 0.136 nan 8.280 nan 0.000 0.537 67 K N 1.251 121.855 120.400 0.339 0.000 2.379 67 K HA 0.341 4.660 4.320 -0.002 0.000 0.284 67 K C 0.285 176.991 176.600 0.177 0.000 1.044 67 K CA -0.315 56.146 56.287 0.289 0.000 0.974 67 K CB 0.357 33.069 32.500 0.352 0.000 0.962 67 K HN 0.376 nan 8.250 nan 0.000 0.474 68 I N 5.201 125.822 120.570 0.086 0.000 2.588 68 I HA -0.036 4.133 4.170 -0.002 0.000 0.283 68 I C 0.811 176.948 176.117 0.034 0.000 1.119 68 I CA -0.186 61.089 61.300 -0.041 0.000 1.419 68 I CB 0.771 38.577 38.000 -0.323 0.000 1.394 68 I HN 0.486 nan 8.210 nan 0.000 0.562 69 M N 4.880 124.465 119.600 -0.025 0.000 2.248 69 M HA -0.025 4.454 4.480 -0.002 0.000 0.345 69 M C 1.089 177.489 176.300 0.166 0.000 1.243 69 M CA 0.318 55.638 55.300 0.034 0.000 1.090 69 M CB -0.008 32.581 32.600 -0.019 0.000 1.683 69 M HN 0.529 nan 8.290 nan 0.000 0.450 70 D N 2.039 122.551 120.400 0.187 0.000 2.104 70 D HA -0.168 4.471 4.640 -0.002 0.000 0.194 70 D C 1.770 178.185 176.300 0.192 0.000 0.994 70 D CA 1.425 55.556 54.000 0.219 0.000 0.830 70 D CB -0.170 40.721 40.800 0.152 0.000 0.959 70 D HN 0.591 nan 8.370 nan 0.000 0.452 71 R N -0.474 120.108 120.500 0.136 0.000 2.105 71 R HA -0.171 4.167 4.340 -0.002 0.000 0.239 71 R C 2.254 178.614 176.300 0.099 0.000 1.135 71 R CA 0.995 57.155 56.100 0.100 0.000 0.967 71 R CB -0.390 29.955 30.300 0.075 0.000 0.861 71 R HN 0.134 nan 8.270 nan 0.000 0.442 72 F N -0.083 119.827 119.950 -0.067 0.000 2.206 72 F HA -0.066 4.459 4.527 -0.002 0.000 0.298 72 F C 1.641 177.406 175.800 -0.057 0.000 1.090 72 F CA 0.898 58.779 58.000 -0.199 0.000 1.323 72 F CB -0.264 38.505 39.000 -0.385 0.000 1.028 72 F HN -0.064 nan 8.300 nan 0.000 0.492 73 F N 1.246 121.234 119.950 0.063 0.000 2.126 73 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 73 F C 2.334 178.123 175.800 -0.017 0.000 1.096 73 F CA 1.480 59.520 58.000 0.067 0.000 1.255 73 F CB -0.796 38.267 39.000 0.105 0.000 0.997 73 F HN -0.089 nan 8.300 nan 0.000 0.479 74 K N -0.687 119.820 120.400 0.177 0.000 2.097 74 K HA -0.196 4.123 4.320 -0.002 0.000 0.205 74 K C 2.225 178.829 176.600 0.007 0.000 1.050 74 K CA 1.128 57.467 56.287 0.087 0.000 0.938 74 K CB -0.167 32.373 32.500 0.067 0.000 0.718 74 K HN -0.017 nan 8.250 nan 0.000 0.442 75 R N 1.370 121.808 120.500 -0.103 0.000 2.073 75 R HA -0.095 4.243 4.340 -0.002 0.000 0.234 75 R C 1.918 178.080 176.300 -0.229 0.000 1.134 75 R CA 1.381 57.364 56.100 -0.195 0.000 0.952 75 R CB -0.782 29.330 30.300 -0.313 0.000 0.850 75 R HN -0.041 nan 8.270 nan 0.000 0.433 76 V N 1.299 121.012 119.914 -0.335 0.000 2.343 76 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 76 V C 1.701 177.803 176.094 0.013 0.000 1.051 76 V CA 2.204 64.371 62.300 -0.222 0.000 1.036 76 V CB -0.669 31.024 31.823 -0.218 0.000 0.654 76 V HN 0.313 nan 8.190 nan 0.000 0.451 77 D N -0.054 120.437 120.400 0.152 0.000 2.133 77 D HA -0.243 4.396 4.640 -0.002 0.000 0.192 77 D C 2.184 178.557 176.300 0.122 0.000 1.001 77 D CA 1.850 55.980 54.000 0.218 0.000 0.844 77 D CB -0.237 40.700 40.800 0.229 0.000 0.944 77 D HN 0.610 nan 8.370 nan 0.000 0.447 78 E N 0.075 120.310 120.200 0.058 0.000 2.110 78 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 78 E C 2.026 178.646 176.600 0.034 0.000 0.988 78 E CA 0.731 57.153 56.400 0.036 0.000 0.804 78 E CB 0.184 29.891 29.700 0.012 0.000 0.745 78 E HN 0.059 nan 8.360 nan 0.000 0.458 79 V N 1.105 121.035 119.914 0.025 0.000 2.323 79 V HA -0.244 3.875 4.120 -0.002 0.000 0.244 79 V C 2.344 178.406 176.094 -0.054 0.000 1.041 79 V CA 1.532 63.882 62.300 0.084 0.000 1.025 79 V CB -0.361 31.502 31.823 0.067 0.000 0.656 79 V HN 0.316 nan 8.190 nan 0.000 0.451 80 I N 0.569 121.107 120.570 -0.053 0.000 2.127 80 I HA -0.248 3.921 4.170 -0.002 0.000 0.241 80 I C 2.394 178.450 176.117 -0.101 0.000 1.075 80 I CA 1.681 62.934 61.300 -0.079 0.000 1.334 80 I CB -0.592 37.367 38.000 -0.068 0.000 1.040 80 I HN 0.348 nan 8.210 nan 0.000 0.405 81 N N 1.134 119.828 118.700 -0.011 0.000 2.223 81 N HA -0.116 4.623 4.740 -0.002 0.000 0.185 81 N C 1.885 177.306 175.510 -0.148 0.000 1.016 81 N CA 1.526 54.553 53.050 -0.038 0.000 0.863 81 N CB -0.612 37.887 38.487 0.021 0.000 0.983 81 N HN 0.461 nan 8.380 nan 0.000 0.429 82 G N 0.628 109.300 108.800 -0.213 0.000 2.418 82 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.217 82 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.217 82 G C 1.653 176.114 174.900 -0.731 0.000 1.158 82 G CA 1.128 46.054 45.100 -0.291 0.000 0.771 82 G HN 0.445 nan 8.290 nan 0.000 0.545 83 A N 0.480 122.567 122.820 -1.222 0.000 1.872 83 A HA 0.219 4.538 4.320 -0.002 0.000 0.214 83 A C 2.410 179.776 177.584 -0.364 0.000 1.187 83 A CA 0.974 52.374 52.037 -1.063 0.000 0.614 83 A CB -0.404 18.065 19.000 -0.886 0.000 0.826 83 A HN 0.316 nan 8.150 nan 0.000 0.442 84 L N -0.364 120.715 121.223 -0.241 0.000 2.127 84 L HA -0.218 4.121 4.340 -0.002 0.000 0.211 84 L C 2.606 179.427 176.870 -0.082 0.000 1.089 84 L CA 1.837 56.616 54.840 -0.102 0.000 0.757 84 L CB -0.398 41.624 42.059 -0.062 0.000 0.899 84 L HN 0.453 nan 8.230 nan 0.000 0.434 85 K N 0.353 120.690 120.400 -0.106 0.000 2.209 85 K HA -0.171 4.147 4.320 -0.002 0.000 0.204 85 K C 1.854 178.439 176.600 -0.025 0.000 1.048 85 K CA 1.139 57.391 56.287 -0.058 0.000 0.940 85 K CB 0.155 32.624 32.500 -0.051 0.000 0.729 85 K HN 0.091 nan 8.250 nan 0.000 0.451 86 R N -0.912 119.573 120.500 -0.025 0.000 2.310 86 R HA 0.097 4.436 4.340 -0.002 0.000 0.202 86 R C 0.837 177.154 176.300 0.028 0.000 0.933 86 R CA 0.733 56.849 56.100 0.026 0.000 1.054 86 R CB 0.358 30.703 30.300 0.077 0.000 0.985 86 R HN 0.453 nan 8.270 nan 0.000 0.489 87 G N 0.102 108.907 108.800 0.008 0.000 2.143 87 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.249 87 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.249 87 G C -0.089 174.835 174.900 0.039 0.000 0.981 87 G CA -0.101 45.012 45.100 0.021 0.000 0.665 87 G HN 0.219 nan 8.290 nan 0.000 0.528 88 L N 0.710 121.954 121.223 0.036 0.000 2.371 88 L HA 0.649 4.988 4.340 -0.002 0.000 0.272 88 L C 1.213 178.132 176.870 0.081 0.000 1.124 88 L CA -0.212 54.670 54.840 0.070 0.000 0.816 88 L CB 1.180 43.281 42.059 0.071 0.000 1.129 88 L HN 0.331 nan 8.230 nan 0.000 0.448 89 A N 3.428 126.333 122.820 0.142 0.000 2.366 89 A HA 0.615 4.934 4.320 -0.002 0.000 0.249 89 A C -0.409 177.294 177.584 0.197 0.000 1.084 89 A CA -0.315 51.834 52.037 0.188 0.000 0.794 89 A CB 0.690 19.821 19.000 0.217 0.000 1.034 89 A HN 0.441 nan 8.150 nan 0.000 0.491 90 V N 1.334 121.380 119.914 0.220 0.000 2.638 90 V HA 0.400 4.518 4.120 -0.002 0.000 0.306 90 V C -0.629 175.617 176.094 0.253 0.000 1.052 90 V CA -0.544 61.873 62.300 0.195 0.000 0.885 90 V CB 1.700 33.585 31.823 0.104 0.000 0.999 90 V HN 0.638 nan 8.190 nan 0.000 0.424 91 V N 6.180 126.235 119.914 0.234 0.000 2.347 91 V HA 0.537 4.656 4.120 -0.002 0.000 0.280 91 V C -0.031 176.246 176.094 0.304 0.000 1.021 91 V CA -0.394 62.066 62.300 0.267 0.000 0.847 91 V CB 1.341 33.299 31.823 0.224 0.000 0.990 91 V HN 0.801 nan 8.190 nan 0.000 0.444 92 I N 3.190 123.973 120.570 0.355 0.000 2.607 92 I HA 0.843 5.012 4.170 -0.002 0.000 0.305 92 I C -0.290 176.126 176.117 0.498 0.000 0.995 92 I CA -0.434 61.086 61.300 0.367 0.000 1.148 92 I CB 2.104 40.286 38.000 0.305 0.000 1.323 92 I HN 0.671 nan 8.210 nan 0.000 0.461 93 N N 4.599 123.593 118.700 0.490 0.000 3.157 93 N HA 0.571 5.309 4.740 -0.002 0.000 0.291 93 N C -1.436 174.413 175.510 0.564 0.000 1.515 93 N CA -0.914 52.483 53.050 0.579 0.000 0.807 93 N CB 1.336 40.145 38.487 0.536 0.000 1.672 93 N HN 0.709 nan 8.380 nan 0.000 0.592 94 I N -0.240 120.673 120.570 0.573 0.000 2.378 94 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 94 I C -0.884 175.515 176.117 0.471 0.000 0.992 94 I CA -0.540 61.088 61.300 0.546 0.000 1.154 94 I CB 1.128 39.446 38.000 0.530 0.000 1.315 94 I HN 0.643 nan 8.210 nan 0.000 0.448 95 H N 4.731 123.956 119.070 0.257 0.000 2.894 95 H HA 0.353 4.908 4.556 -0.002 0.000 0.367 95 H C -0.469 174.918 175.328 0.099 0.000 1.144 95 H CA -0.270 55.842 56.048 0.106 0.000 1.180 95 H CB 0.955 30.764 29.762 0.078 0.000 1.758 95 H HN 0.567 nan 8.280 nan 0.000 0.541 96 H N 2.506 121.638 119.070 0.104 0.000 2.713 96 H HA -0.263 4.292 4.556 -0.002 0.000 0.311 96 H C -0.846 174.572 175.328 0.151 0.000 1.175 96 H CA 0.759 56.901 56.048 0.156 0.000 1.143 96 H CB -1.553 28.354 29.762 0.242 0.000 1.434 96 H HN 0.403 nan 8.280 nan 0.000 0.418 97 Y N 2.591 122.933 120.300 0.070 0.000 2.636 97 Y HA 0.113 4.661 4.550 -0.002 0.000 0.341 97 Y C 1.233 177.068 175.900 -0.108 0.000 1.169 97 Y CA -0.816 57.277 58.100 -0.012 0.000 1.498 97 Y CB 0.162 38.624 38.460 0.003 0.000 1.362 97 Y HN 0.169 nan 8.280 nan 0.000 0.494 98 E N 2.589 122.907 120.200 0.197 0.000 2.072 98 E HA -0.190 4.158 4.350 -0.002 0.000 0.191 98 E C 1.316 177.850 176.600 -0.111 0.000 0.985 98 E CA 1.290 57.712 56.400 0.036 0.000 0.801 98 E CB 0.241 29.979 29.700 0.063 0.000 0.750 98 E HN 0.685 nan 8.360 nan 0.000 0.452 99 E N 0.901 121.009 120.200 -0.154 0.000 2.150 99 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 99 E C 1.956 178.172 176.600 -0.642 0.000 0.985 99 E CA 0.214 56.367 56.400 -0.412 0.000 0.814 99 E CB -0.217 29.095 29.700 -0.647 0.000 0.752 99 E HN 0.070 nan 8.360 nan 0.000 0.466 100 L N 0.042 120.736 121.223 -0.882 0.000 2.046 100 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 100 L C 1.803 178.355 176.870 -0.528 0.000 1.077 100 L CA 1.613 55.933 54.840 -0.867 0.000 0.747 100 L CB -0.236 41.020 42.059 -1.338 0.000 0.896 100 L HN 0.139 nan 8.230 nan 0.000 0.432 101 M N -0.612 118.687 119.600 -0.502 0.000 2.159 101 M HA -0.130 4.349 4.480 -0.002 0.000 0.263 101 M C 1.819 177.912 176.300 -0.345 0.000 1.063 101 M CA 1.327 56.317 55.300 -0.517 0.000 1.110 101 M CB -1.544 30.604 32.600 -0.754 0.000 1.374 101 M HN 0.341 nan 8.290 nan 0.000 0.411 102 N N 0.007 118.556 118.700 -0.251 0.000 2.395 102 N HA -0.048 4.690 4.740 -0.002 0.000 0.175 102 N C 0.113 175.565 175.510 -0.098 0.000 1.029 102 N CA 0.771 53.737 53.050 -0.140 0.000 0.897 102 N CB 0.164 38.599 38.487 -0.087 0.000 0.991 102 N HN 0.260 nan 8.380 nan 0.000 0.441 103 D N -0.689 119.647 120.400 -0.108 0.000 2.945 103 D HA 0.201 4.840 4.640 -0.002 0.000 0.340 103 D C -2.066 174.226 176.300 -0.012 0.000 1.240 103 D CA -1.695 52.299 54.000 -0.010 0.000 0.749 103 D CB 0.808 41.669 40.800 0.103 0.000 1.217 103 D HN -0.056 nan 8.370 nan 0.000 0.514 104 P HA -0.098 nan 4.420 nan 0.000 0.218 104 P C 1.067 178.346 177.300 -0.034 0.000 1.149 104 P CA 0.937 63.977 63.100 -0.101 0.000 0.817 104 P CB 0.684 32.315 31.700 -0.115 0.000 0.785 105 E N 0.295 120.487 120.200 -0.013 0.000 2.051 105 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 105 E C 2.096 178.698 176.600 0.004 0.000 0.991 105 E CA 1.274 57.675 56.400 0.001 0.000 0.799 105 E CB -0.666 29.037 29.700 0.005 0.000 0.748 105 E HN 0.422 nan 8.360 nan 0.000 0.449 106 E N -0.578 119.621 120.200 -0.001 0.000 2.112 106 E HA -0.082 4.266 4.350 -0.002 0.000 0.190 106 E C 1.659 178.177 176.600 -0.137 0.000 0.979 106 E CA 0.630 56.993 56.400 -0.061 0.000 0.814 106 E CB 0.034 29.677 29.700 -0.095 0.000 0.762 106 E HN 0.408 nan 8.360 nan 0.000 0.460 107 H N 0.108 119.140 119.070 -0.063 0.000 2.539 107 H HA 0.061 4.615 4.556 -0.002 0.000 0.269 107 H C 1.864 177.147 175.328 -0.076 0.000 0.980 107 H CA 0.409 56.395 56.048 -0.102 0.000 1.152 107 H CB 0.481 30.080 29.762 -0.272 0.000 1.407 107 H HN 0.071 nan 8.280 nan 0.000 0.564 108 K N 1.786 122.212 120.400 0.043 0.000 2.032 108 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 108 K C 2.024 178.705 176.600 0.135 0.000 1.048 108 K CA 1.746 58.095 56.287 0.102 0.000 0.927 108 K CB 0.126 32.671 32.500 0.074 0.000 0.712 108 K HN 0.254 nan 8.250 nan 0.000 0.441 109 E N 0.405 120.637 120.200 0.053 0.000 2.058 109 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 109 E C 2.254 178.757 176.600 -0.161 0.000 0.997 109 E CA 1.343 57.760 56.400 0.028 0.000 0.801 109 E CB -0.046 29.711 29.700 0.096 0.000 0.746 109 E HN 0.284 nan 8.360 nan 0.000 0.450 110 R N -0.483 119.758 120.500 -0.431 0.000 2.073 110 R HA -0.176 4.163 4.340 -0.002 0.000 0.234 110 R C 2.323 178.525 176.300 -0.164 0.000 1.134 110 R CA 1.607 57.198 56.100 -0.849 0.000 0.952 110 R CB -0.517 29.408 30.300 -0.626 0.000 0.850 110 R HN 0.248 nan 8.270 nan 0.000 0.433 111 F N 1.276 121.242 119.950 0.026 0.000 2.091 111 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 111 F C 1.692 177.574 175.800 0.137 0.000 1.103 111 F CA 1.691 59.800 58.000 0.181 0.000 1.228 111 F CB -0.298 38.814 39.000 0.187 0.000 0.984 111 F HN 0.016 nan 8.300 nan 0.000 0.477 112 L N -0.268 120.983 121.223 0.048 0.000 2.141 112 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 112 L C 2.766 179.619 176.870 -0.030 0.000 1.094 112 L CA 0.989 55.821 54.840 -0.014 0.000 0.763 112 L CB -1.175 40.941 42.059 0.094 0.000 0.908 112 L HN 0.253 nan 8.230 nan 0.000 0.437 113 A N 0.183 122.986 122.820 -0.028 0.000 1.969 113 A HA -0.123 4.195 4.320 -0.002 0.000 0.218 113 A C 2.255 179.801 177.584 -0.063 0.000 1.169 113 A CA 1.197 53.246 52.037 0.020 0.000 0.635 113 A CB -0.532 18.562 19.000 0.157 0.000 0.810 113 A HN 0.347 nan 8.150 nan 0.000 0.445 114 L N -2.789 118.323 121.223 -0.186 0.000 2.017 114 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 114 L C 2.581 179.141 176.870 -0.515 0.000 1.073 114 L CA 1.395 56.008 54.840 -0.378 0.000 0.745 114 L CB -0.551 41.226 42.059 -0.469 0.000 0.894 114 L HN 0.601 nan 8.230 nan 0.000 0.432 115 W N 0.622 121.656 121.300 -0.444 0.000 2.402 115 W HA -0.176 4.482 4.660 -0.002 0.000 0.286 115 W C 2.741 179.086 176.519 -0.291 0.000 1.221 115 W CA 0.869 57.959 57.345 -0.426 0.000 1.257 115 W CB 0.097 29.280 29.460 -0.462 0.000 1.120 115 W HN 0.065 nan 8.180 nan 0.000 0.551 116 K N 0.394 120.809 120.400 0.024 0.000 2.057 116 K HA -0.235 4.084 4.320 -0.002 0.000 0.207 116 K C 1.899 178.481 176.600 -0.030 0.000 1.049 116 K CA 1.622 57.918 56.287 0.014 0.000 0.931 116 K CB -0.184 32.331 32.500 0.024 0.000 0.714 116 K HN 0.201 nan 8.250 nan 0.000 0.440 117 Q N 0.069 119.829 119.800 -0.068 0.000 2.123 117 Q HA -0.078 4.261 4.340 -0.002 0.000 0.199 117 Q C 2.115 178.052 176.000 -0.104 0.000 0.966 117 Q CA 1.344 57.120 55.803 -0.044 0.000 0.845 117 Q CB 0.034 28.795 28.738 0.037 0.000 0.907 117 Q HN 0.349 nan 8.270 nan 0.000 0.439 118 I N 0.451 120.881 120.570 -0.234 0.000 2.193 118 I HA -0.232 3.936 4.170 -0.002 0.000 0.240 118 I C 2.441 178.388 176.117 -0.283 0.000 1.084 118 I CA 0.931 62.030 61.300 -0.335 0.000 1.365 118 I CB -0.424 37.101 38.000 -0.791 0.000 1.064 118 I HN 0.126 nan 8.210 nan 0.000 0.410 119 A N 0.426 123.132 122.820 -0.191 0.000 1.908 119 A HA -0.328 3.991 4.320 -0.002 0.000 0.218 119 A C 1.992 179.562 177.584 -0.023 0.000 1.181 119 A CA 2.521 54.486 52.037 -0.120 0.000 0.627 119 A CB -0.823 18.197 19.000 0.032 0.000 0.818 119 A HN 0.475 nan 8.150 nan 0.000 0.445 120 D N -1.061 119.290 120.400 -0.082 0.000 2.144 120 D HA -0.156 4.482 4.640 -0.002 0.000 0.199 120 D C 2.131 178.318 176.300 -0.187 0.000 0.984 120 D CA 1.371 55.319 54.000 -0.087 0.000 0.834 120 D CB -0.143 40.605 40.800 -0.086 0.000 0.955 120 D HN 0.451 nan 8.370 nan 0.000 0.465 121 R N -1.465 118.780 120.500 -0.426 0.000 2.115 121 R HA -0.095 4.244 4.340 -0.002 0.000 0.226 121 R C 0.936 176.859 176.300 -0.627 0.000 1.100 121 R CA 1.012 56.680 56.100 -0.721 0.000 0.980 121 R CB -0.045 29.419 30.300 -1.393 0.000 0.875 121 R HN 0.275 nan 8.270 nan 0.000 0.445 122 Y N 0.399 120.604 120.300 -0.158 0.000 2.507 122 Y HA 0.155 4.703 4.550 -0.002 0.000 0.254 122 Y C 1.342 177.384 175.900 0.236 0.000 1.171 122 Y CA -0.363 57.647 58.100 -0.150 0.000 1.238 122 Y CB 0.264 38.562 38.460 -0.271 0.000 1.148 122 Y HN 0.061 nan 8.280 nan 0.000 0.525 123 K N -0.510 120.101 120.400 0.352 0.000 2.152 123 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 123 K C 0.200 177.064 176.600 0.441 0.000 1.048 123 K CA 2.094 58.637 56.287 0.426 0.000 0.933 123 K CB -0.049 32.594 32.500 0.238 0.000 0.721 123 K HN 0.085 nan 8.250 nan 0.000 0.447 124 D N -0.491 120.139 120.400 0.383 0.000 2.363 124 D HA 0.079 4.718 4.640 -0.002 0.000 0.214 124 D C -0.431 176.074 176.300 0.341 0.000 1.093 124 D CA -0.078 54.092 54.000 0.283 0.000 0.837 124 D CB 0.023 40.922 40.800 0.164 0.000 0.948 124 D HN 0.081 nan 8.370 nan 0.000 0.507 125 Y N 1.165 121.638 120.300 0.289 0.000 2.357 125 Y HA 0.178 4.727 4.550 -0.002 0.000 0.340 125 Y C -1.556 174.498 175.900 0.256 0.000 1.260 125 Y CA -1.917 56.325 58.100 0.236 0.000 1.425 125 Y CB -0.276 38.309 38.460 0.210 0.000 1.326 125 Y HN -0.127 nan 8.280 nan 0.000 0.580 126 P HA -0.037 nan 4.420 nan 0.000 0.269 126 P C -0.103 177.263 177.300 0.109 0.000 1.211 126 P CA 0.249 63.404 63.100 0.091 0.000 0.781 126 P CB 0.587 32.304 31.700 0.028 0.000 0.877 127 E N -0.382 119.784 120.200 -0.057 0.000 2.511 127 E HA -0.069 4.280 4.350 -0.002 0.000 0.196 127 E C 1.022 177.479 176.600 -0.237 0.000 1.066 127 E CA 0.698 56.984 56.400 -0.191 0.000 0.871 127 E CB -0.582 28.982 29.700 -0.228 0.000 0.863 127 E HN 0.514 nan 8.360 nan 0.000 0.520 128 T N -1.621 112.872 114.554 -0.102 0.000 3.144 128 T HA 0.127 4.476 4.350 -0.002 0.000 0.249 128 T C 0.376 175.085 174.700 0.016 0.000 1.089 128 T CA -0.372 61.709 62.100 -0.032 0.000 0.989 128 T CB 0.004 68.916 68.868 0.073 0.000 0.992 128 T HN -0.051 nan 8.240 nan 0.000 0.540 129 L N 1.665 122.832 121.223 -0.094 0.000 2.275 129 L HA 0.676 5.015 4.340 -0.002 0.000 0.288 129 L C -1.460 175.195 176.870 -0.357 0.000 1.046 129 L CA -1.224 53.572 54.840 -0.073 0.000 0.805 129 L CB 0.385 42.389 42.059 -0.092 0.000 1.193 129 L HN 0.072 nan 8.230 nan 0.000 0.426 130 F N 4.759 124.631 119.950 -0.130 0.000 2.480 130 F HA 0.522 5.047 4.527 -0.002 0.000 0.329 130 F C -0.559 175.304 175.800 0.105 0.000 1.091 130 F CA -0.456 57.464 58.000 -0.133 0.000 0.972 130 F CB 1.378 40.319 39.000 -0.099 0.000 1.150 130 F HN 0.189 nan 8.300 nan 0.000 0.467 131 F N 1.463 121.557 119.950 0.240 0.000 2.334 131 F HA 0.274 4.800 4.527 -0.002 0.000 0.367 131 F C 0.323 176.270 175.800 0.245 0.000 1.115 131 F CA -1.518 56.648 58.000 0.277 0.000 1.116 131 F CB 0.863 39.915 39.000 0.088 0.000 1.230 131 F HN 0.437 nan 8.300 nan 0.000 0.484 132 E N 4.101 124.662 120.200 0.601 0.000 2.115 132 E HA 0.284 4.633 4.350 -0.002 0.000 0.282 132 E C 0.896 177.861 176.600 0.608 0.000 0.987 132 E CA -0.228 56.468 56.400 0.494 0.000 0.797 132 E CB 0.729 30.722 29.700 0.487 0.000 1.086 132 E HN 0.666 nan 8.360 nan 0.000 0.397 133 I N 3.756 124.569 120.570 0.405 0.000 2.118 133 I HA -0.193 3.976 4.170 -0.002 0.000 0.241 133 I C 0.675 177.336 176.117 0.906 0.000 1.070 133 I CA 1.123 62.703 61.300 0.466 0.000 1.327 133 I CB -0.102 38.107 38.000 0.348 0.000 1.034 133 I HN 0.445 nan 8.210 nan 0.000 0.405 134 L N -0.016 121.574 121.223 0.612 0.000 2.641 134 L HA 0.343 4.681 4.340 -0.002 0.000 0.261 134 L C -0.749 176.162 176.870 0.067 0.000 0.926 134 L CA -0.479 54.583 54.840 0.369 0.000 0.917 134 L CB 1.299 43.464 42.059 0.176 0.000 1.361 134 L HN -0.022 nan 8.230 nan 0.000 0.417 135 N N 3.526 122.266 118.700 0.065 0.000 2.468 135 N HA 0.166 4.905 4.740 -0.002 0.000 0.265 135 N C -0.598 174.761 175.510 -0.252 0.000 1.199 135 N CA 0.638 53.650 53.050 -0.064 0.000 0.928 135 N CB 0.347 38.711 38.487 -0.204 0.000 1.059 135 N HN 0.649 nan 8.380 nan 0.000 0.467 136 E N 0.431 120.460 120.200 -0.286 0.000 2.202 136 E HA -0.207 4.142 4.350 -0.002 0.000 0.169 136 E C -2.172 174.188 176.600 -0.400 0.000 1.536 136 E CA -0.110 56.114 56.400 -0.294 0.000 0.664 136 E CB -1.197 28.460 29.700 -0.071 0.000 1.064 136 E HN 0.590 nan 8.360 nan 0.000 0.327 137 P HA -0.062 nan 4.420 nan 0.000 0.264 137 P C -0.269 176.659 177.300 -0.620 0.000 1.193 137 P CA 0.908 63.540 63.100 -0.781 0.000 0.763 137 P CB 0.485 31.455 31.700 -1.217 0.000 0.810 138 H N 0.698 119.342 119.070 -0.709 0.000 2.918 138 H HA 0.535 5.090 4.556 -0.002 0.000 0.303 138 H C 0.451 175.455 175.328 -0.540 0.000 1.380 138 H CA -0.502 55.063 56.048 -0.804 0.000 1.134 138 H CB 0.555 29.264 29.762 -1.755 0.000 1.842 138 H HN 0.675 nan 8.280 nan 0.000 0.533 139 G N 0.971 109.631 108.800 -0.233 0.000 2.536 139 G HA2 -0.401 3.557 3.960 -0.002 0.000 0.280 139 G HA3 -0.401 3.557 3.960 -0.002 0.000 0.280 139 G C 0.535 175.358 174.900 -0.128 0.000 1.152 139 G CA 0.620 45.653 45.100 -0.112 0.000 0.970 139 G HN 0.663 nan 8.290 nan 0.000 0.549 140 N N 0.271 118.887 118.700 -0.141 0.000 2.459 140 N HA 0.025 4.763 4.740 -0.002 0.000 0.181 140 N C 1.222 176.655 175.510 -0.128 0.000 1.046 140 N CA 0.788 53.773 53.050 -0.107 0.000 0.904 140 N CB -0.183 38.252 38.487 -0.088 0.000 0.964 140 N HN 0.450 nan 8.380 nan 0.000 0.444 141 L N 2.596 123.694 121.223 -0.209 0.000 2.395 141 L HA 0.110 4.449 4.340 -0.002 0.000 0.268 141 L C 0.570 177.357 176.870 -0.139 0.000 1.223 141 L CA -0.182 54.545 54.840 -0.188 0.000 1.093 141 L CB -0.871 41.008 42.059 -0.300 0.000 1.349 141 L HN 0.054 nan 8.230 nan 0.000 0.427 142 T N 1.689 116.208 114.554 -0.058 0.000 2.766 142 T HA 0.293 4.642 4.350 -0.002 0.000 0.295 142 T C -1.563 173.165 174.700 0.047 0.000 1.024 142 T CA -1.268 60.821 62.100 -0.019 0.000 1.018 142 T CB 0.450 69.318 68.868 -0.000 0.000 1.002 142 T HN 0.303 nan 8.240 nan 0.000 0.532 143 P HA -0.150 nan 4.420 nan 0.000 0.216 143 P C 1.536 178.916 177.300 0.133 0.000 1.157 143 P CA 1.438 64.614 63.100 0.128 0.000 0.880 143 P CB 0.034 31.787 31.700 0.088 0.000 0.791 144 E N 0.184 120.431 120.200 0.078 0.000 2.051 144 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 144 E C 1.793 178.423 176.600 0.050 0.000 0.991 144 E CA 1.389 57.821 56.400 0.054 0.000 0.799 144 E CB -0.247 29.476 29.700 0.037 0.000 0.748 144 E HN 0.118 nan 8.360 nan 0.000 0.449 145 K N 0.116 120.550 120.400 0.057 0.000 2.147 145 K HA -0.156 4.162 4.320 -0.002 0.000 0.205 145 K C 1.990 178.650 176.600 0.099 0.000 1.049 145 K CA 1.304 57.622 56.287 0.051 0.000 0.936 145 K CB -0.393 32.122 32.500 0.026 0.000 0.722 145 K HN 0.461 nan 8.250 nan 0.000 0.446 146 W N 2.311 123.568 121.300 -0.071 0.000 2.381 146 W HA -0.198 4.461 4.660 -0.002 0.000 0.301 146 W C 1.151 177.650 176.519 -0.033 0.000 1.205 146 W CA 0.958 58.258 57.345 -0.076 0.000 1.285 146 W CB -0.119 29.286 29.460 -0.093 0.000 1.133 146 W HN 0.108 nan 8.180 nan 0.000 0.521 147 N N 1.007 119.608 118.700 -0.165 0.000 2.149 147 N HA -0.214 4.525 4.740 -0.002 0.000 0.188 147 N C 1.492 176.875 175.510 -0.212 0.000 1.019 147 N CA 2.192 55.088 53.050 -0.257 0.000 0.857 147 N CB -0.705 37.730 38.487 -0.087 0.000 0.997 147 N HN 0.452 nan 8.380 nan 0.000 0.426 148 E N 0.056 120.193 120.200 -0.105 0.000 2.047 148 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 148 E C 1.868 178.428 176.600 -0.068 0.000 0.987 148 E CA 0.502 56.868 56.400 -0.056 0.000 0.799 148 E CB -0.139 29.555 29.700 -0.010 0.000 0.752 148 E HN 0.117 nan 8.360 nan 0.000 0.449 149 L N 2.057 123.236 121.223 -0.073 0.000 2.017 149 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 149 L C 2.215 179.014 176.870 -0.119 0.000 1.073 149 L CA 1.394 56.224 54.840 -0.018 0.000 0.745 149 L CB -0.565 41.541 42.059 0.079 0.000 0.894 149 L HN 0.220 nan 8.230 nan 0.000 0.432 150 L N -1.585 119.333 121.223 -0.507 0.000 2.141 150 L HA -0.186 4.152 4.340 -0.002 0.000 0.209 150 L C 2.174 178.869 176.870 -0.292 0.000 1.094 150 L CA 2.281 56.743 54.840 -0.630 0.000 0.763 150 L CB -1.350 39.908 42.059 -1.335 0.000 0.908 150 L HN 0.534 nan 8.230 nan 0.000 0.437 151 E N 0.642 120.719 120.200 -0.205 0.000 2.072 151 E HA -0.241 4.108 4.350 -0.002 0.000 0.191 151 E C 2.004 178.656 176.600 0.086 0.000 0.985 151 E CA 1.563 57.948 56.400 -0.025 0.000 0.801 151 E CB 0.015 29.739 29.700 0.039 0.000 0.750 151 E HN 0.664 nan 8.360 nan 0.000 0.452 152 E N 0.203 120.430 120.200 0.046 0.000 2.110 152 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 152 E C 2.042 178.682 176.600 0.067 0.000 0.988 152 E CA 0.879 57.322 56.400 0.072 0.000 0.804 152 E CB -0.132 29.613 29.700 0.076 0.000 0.745 152 E HN 0.352 nan 8.360 nan 0.000 0.458 153 A N 1.269 124.117 122.820 0.047 0.000 1.902 153 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 153 A C 2.203 179.743 177.584 -0.073 0.000 1.181 153 A CA 1.096 53.117 52.037 -0.026 0.000 0.623 153 A CB -0.688 18.296 19.000 -0.027 0.000 0.818 153 A HN 0.134 nan 8.150 nan 0.000 0.443 154 L N -0.716 120.491 121.223 -0.026 0.000 2.012 154 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 154 L C 2.646 179.633 176.870 0.195 0.000 1.073 154 L CA 1.927 56.797 54.840 0.051 0.000 0.748 154 L CB -0.432 41.641 42.059 0.024 0.000 0.891 154 L HN 0.373 nan 8.230 nan 0.000 0.431 155 K N -0.597 119.944 120.400 0.236 0.000 2.057 155 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 155 K C 2.023 178.656 176.600 0.055 0.000 1.049 155 K CA 1.258 57.619 56.287 0.123 0.000 0.931 155 K CB -0.261 32.264 32.500 0.042 0.000 0.714 155 K HN 0.096 nan 8.250 nan 0.000 0.440 156 V N 1.792 121.733 119.914 0.045 0.000 2.261 156 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 156 V C 2.192 178.307 176.094 0.035 0.000 1.047 156 V CA 1.707 64.027 62.300 0.032 0.000 1.015 156 V CB -0.368 31.475 31.823 0.032 0.000 0.642 156 V HN 0.263 nan 8.190 nan 0.000 0.446 157 I N -0.666 119.913 120.570 0.015 0.000 2.179 157 I HA -0.192 3.976 4.170 -0.002 0.000 0.242 157 I C 2.683 178.854 176.117 0.091 0.000 1.088 157 I CA 1.270 62.591 61.300 0.035 0.000 1.357 157 I CB -0.439 37.534 38.000 -0.046 0.000 1.051 157 I HN 0.176 nan 8.210 nan 0.000 0.409 158 R N 0.833 121.390 120.500 0.096 0.000 2.189 158 R HA -0.068 4.271 4.340 -0.002 0.000 0.223 158 R C 2.420 178.764 176.300 0.072 0.000 1.092 158 R CA 1.437 57.603 56.100 0.110 0.000 0.989 158 R CB -1.038 29.365 30.300 0.171 0.000 0.876 158 R HN 0.510 nan 8.270 nan 0.000 0.457 159 S N -0.429 115.300 115.700 0.049 0.000 2.474 159 S HA -0.004 4.464 4.470 -0.002 0.000 0.235 159 S C 1.860 176.484 174.600 0.038 0.000 0.997 159 S CA 0.728 58.944 58.200 0.026 0.000 0.949 159 S CB -0.134 63.073 63.200 0.011 0.000 0.766 159 S HN 0.263 nan 8.310 nan 0.000 0.517 160 I N 0.100 120.707 120.570 0.062 0.000 3.565 160 I HA 0.282 4.451 4.170 -0.002 0.000 0.287 160 I C -0.024 176.156 176.117 0.105 0.000 1.193 160 I CA 0.178 61.522 61.300 0.073 0.000 1.402 160 I CB 0.446 38.490 38.000 0.074 0.000 1.284 160 I HN 0.189 nan 8.210 nan 0.000 0.454 161 D N 1.273 121.758 120.400 0.140 0.000 2.575 161 D HA 0.223 4.861 4.640 -0.002 0.000 0.250 161 D C -0.320 176.060 176.300 0.133 0.000 1.279 161 D CA -0.223 53.889 54.000 0.187 0.000 0.925 161 D CB 1.453 42.478 40.800 0.374 0.000 1.261 161 D HN -0.021 nan 8.370 nan 0.000 0.567 162 K N 2.690 123.129 120.400 0.065 0.000 2.514 162 K HA 0.221 4.539 4.320 -0.002 0.000 0.207 162 K C 0.919 177.494 176.600 -0.041 0.000 1.035 162 K CA -0.130 56.173 56.287 0.027 0.000 1.113 162 K CB 1.209 33.725 32.500 0.026 0.000 0.846 162 K HN 0.228 nan 8.250 nan 0.000 0.491 163 K N -0.285 120.053 120.400 -0.102 0.000 2.306 163 K HA 0.096 4.415 4.320 -0.002 0.000 0.200 163 K C 0.106 176.490 176.600 -0.361 0.000 1.083 163 K CA 0.283 56.420 56.287 -0.251 0.000 0.959 163 K CB 0.321 32.614 32.500 -0.345 0.000 0.994 163 K HN 0.153 nan 8.250 nan 0.000 0.492 164 H N 1.053 119.989 119.070 -0.223 0.000 2.652 164 H HA 0.090 4.645 4.556 -0.002 0.000 0.349 164 H C -0.335 174.773 175.328 -0.367 0.000 1.099 164 H CA 0.141 55.920 56.048 -0.448 0.000 1.417 164 H CB 0.841 30.078 29.762 -0.876 0.000 1.457 164 H HN -0.110 nan 8.280 nan 0.000 0.568 165 T N 4.171 118.540 114.554 -0.308 0.000 2.870 165 T HA 0.199 4.548 4.350 -0.002 0.000 0.300 165 T C 0.664 175.336 174.700 -0.046 0.000 0.989 165 T CA -0.142 61.863 62.100 -0.157 0.000 1.139 165 T CB 0.125 68.925 68.868 -0.114 0.000 0.920 165 T HN 0.330 nan 8.240 nan 0.000 0.537 166 I N 3.354 123.937 120.570 0.021 0.000 2.437 166 I HA 0.429 4.598 4.170 -0.002 0.000 0.298 166 I C -0.009 176.174 176.117 0.109 0.000 0.984 166 I CA -0.775 60.568 61.300 0.073 0.000 1.214 166 I CB 1.344 39.351 38.000 0.013 0.000 1.365 166 I HN 0.442 nan 8.210 nan 0.000 0.469 167 I N 6.785 127.459 120.570 0.174 0.000 2.362 167 I HA 0.403 4.572 4.170 -0.002 0.000 0.289 167 I C -0.519 175.725 176.117 0.211 0.000 0.994 167 I CA -0.395 61.023 61.300 0.196 0.000 1.158 167 I CB 1.371 39.528 38.000 0.262 0.000 1.315 167 I HN 0.343 nan 8.210 nan 0.000 0.451 168 I N 5.624 126.303 120.570 0.183 0.000 2.382 168 I HA 0.435 4.604 4.170 -0.002 0.000 0.286 168 I C 0.717 176.978 176.117 0.240 0.000 1.002 168 I CA -0.371 61.071 61.300 0.236 0.000 1.135 168 I CB 1.662 39.743 38.000 0.135 0.000 1.288 168 I HN 0.596 nan 8.210 nan 0.000 0.448 169 G N 3.553 112.533 108.800 0.300 0.000 2.557 169 G HA2 0.593 4.552 3.960 -0.002 0.000 0.292 169 G HA3 0.593 4.552 3.960 -0.002 0.000 0.292 169 G C -0.175 174.807 174.900 0.136 0.000 1.237 169 G CA -0.284 44.864 45.100 0.080 0.000 0.978 169 G HN 0.560 nan 8.290 nan 0.000 0.498 170 T N -2.698 111.801 114.554 -0.092 0.000 2.945 170 T HA 0.721 5.070 4.350 -0.002 0.000 0.286 170 T C 0.486 175.017 174.700 -0.281 0.000 1.025 170 T CA 0.029 62.087 62.100 -0.069 0.000 1.039 170 T CB 1.658 70.467 68.868 -0.100 0.000 1.068 170 T HN 0.954 nan 8.240 nan 0.000 0.497 171 A N 0.667 123.368 122.820 -0.199 0.000 2.260 171 A HA 0.531 4.850 4.320 -0.002 0.000 0.278 171 A C 0.473 177.966 177.584 -0.153 0.000 1.269 171 A CA -0.514 51.356 52.037 -0.279 0.000 0.824 171 A CB -0.752 18.188 19.000 -0.099 0.000 1.238 171 A HN 1.072 nan 8.150 nan 0.000 0.507 172 E N -2.338 117.782 120.200 -0.133 0.000 2.297 172 E HA -0.273 4.075 4.350 -0.002 0.000 0.228 172 E C -0.991 175.691 176.600 0.137 0.000 1.213 172 E CA 0.895 57.295 56.400 0.000 0.000 0.712 172 E CB -1.713 28.017 29.700 0.050 0.000 1.202 172 E HN 0.725 nan 8.360 nan 0.000 0.376 173 W N -2.174 119.060 121.300 -0.110 0.000 2.279 173 W HA -0.264 4.395 4.660 -0.001 0.000 0.275 173 W C 1.380 177.801 176.519 -0.164 0.000 1.083 173 W CA 1.181 58.439 57.345 -0.145 0.000 0.504 173 W CB -1.913 27.433 29.460 -0.190 0.000 2.112 173 W HN 0.892 nan 8.180 nan 0.000 1.261 174 G N -0.810 107.949 108.800 -0.068 0.000 2.147 174 G HA2 0.070 4.029 3.960 -0.002 0.000 0.244 174 G HA3 0.070 4.029 3.960 -0.002 0.000 0.244 174 G C 0.655 175.495 174.900 -0.100 0.000 1.005 174 G CA 0.190 45.169 45.100 -0.201 0.000 0.713 174 G HN 1.119 nan 8.290 nan 0.000 0.515 175 G N -0.436 108.369 108.800 0.008 0.000 2.641 175 G HA2 0.691 4.649 3.960 -0.002 0.000 0.239 175 G HA3 0.691 4.649 3.960 -0.002 0.000 0.239 175 G C 1.292 176.209 174.900 0.029 0.000 1.402 175 G CA -0.240 44.897 45.100 0.062 0.000 1.046 175 G HN 0.859 nan 8.290 nan 0.000 0.565 176 I N -0.969 119.638 120.570 0.060 0.000 3.226 176 I HA 0.065 4.233 4.170 -0.002 0.000 0.277 176 I C 2.538 178.638 176.117 -0.029 0.000 1.243 176 I CA 1.090 62.412 61.300 0.036 0.000 1.459 176 I CB 0.032 38.076 38.000 0.074 0.000 1.093 176 I HN 0.354 nan 8.210 nan 0.000 0.453 177 S N 2.574 118.253 115.700 -0.034 0.000 2.387 177 S HA -0.128 4.340 4.470 -0.002 0.000 0.230 177 S C 1.920 176.516 174.600 -0.006 0.000 1.035 177 S CA 1.125 59.300 58.200 -0.043 0.000 1.014 177 S CB -0.551 62.631 63.200 -0.030 0.000 0.836 177 S HN 0.570 nan 8.310 nan 0.000 0.466 178 A N 0.153 122.973 122.820 0.000 0.000 2.423 178 A HA 0.580 4.899 4.320 -0.002 0.000 0.246 178 A C 1.638 179.223 177.584 0.002 0.000 1.278 178 A CA -0.082 51.965 52.037 0.018 0.000 0.903 178 A CB -0.361 18.647 19.000 0.014 0.000 0.997 178 A HN 0.444 nan 8.150 nan 0.000 0.510 179 L N -0.018 121.182 121.223 -0.038 0.000 2.046 179 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 179 L C 2.001 178.762 176.870 -0.181 0.000 1.077 179 L CA 2.525 57.225 54.840 -0.234 0.000 0.747 179 L CB -0.352 41.532 42.059 -0.293 0.000 0.896 179 L HN 0.417 nan 8.230 nan 0.000 0.432 180 E N -0.235 120.027 120.200 0.103 0.000 2.204 180 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 180 E C 2.019 178.759 176.600 0.233 0.000 0.990 180 E CA 1.220 57.777 56.400 0.261 0.000 0.821 180 E CB -0.034 29.855 29.700 0.315 0.000 0.750 180 E HN 0.478 nan 8.360 nan 0.000 0.477 181 K N -0.561 119.930 120.400 0.152 0.000 2.365 181 K HA 0.035 4.354 4.320 -0.002 0.000 0.197 181 K C 0.168 176.856 176.600 0.148 0.000 1.042 181 K CA -0.183 56.185 56.287 0.136 0.000 0.987 181 K CB 0.082 32.644 32.500 0.104 0.000 0.779 181 K HN 0.080 nan 8.250 nan 0.000 0.484 182 L N 1.262 122.580 121.223 0.159 0.000 2.455 182 L HA 0.049 4.388 4.340 -0.002 0.000 0.272 182 L C -0.365 176.640 176.870 0.226 0.000 1.174 182 L CA 0.611 55.553 54.840 0.171 0.000 0.869 182 L CB 1.110 43.230 42.059 0.101 0.000 1.130 182 L HN -0.189 nan 8.230 nan 0.000 0.474 183 S N 4.551 120.310 115.700 0.098 0.000 2.596 183 S HA 0.664 5.133 4.470 -0.002 0.000 0.318 183 S C -1.002 173.571 174.600 -0.045 0.000 1.097 183 S CA -0.695 57.533 58.200 0.047 0.000 1.080 183 S CB 0.829 64.033 63.200 0.007 0.000 0.991 183 S HN 0.446 nan 8.310 nan 0.000 0.471 184 V N 7.198 127.086 119.914 -0.043 0.000 2.370 184 V HA 0.433 4.551 4.120 -0.002 0.000 0.283 184 V C -2.165 173.774 176.094 -0.259 0.000 1.023 184 V CA -1.963 60.242 62.300 -0.158 0.000 0.857 184 V CB 1.035 32.798 31.823 -0.100 0.000 0.985 184 V HN 0.729 nan 8.190 nan 0.000 0.443 185 P HA 0.083 nan 4.420 nan 0.000 0.262 185 P C 0.817 177.742 177.300 -0.625 0.000 1.182 185 P CA -0.076 62.659 63.100 -0.609 0.000 0.761 185 P CB 0.533 31.500 31.700 -1.222 0.000 0.795 186 K N 2.976 123.183 120.400 -0.322 0.000 2.152 186 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 186 K C 1.817 178.348 176.600 -0.116 0.000 1.048 186 K CA 1.498 57.688 56.287 -0.163 0.000 0.933 186 K CB -0.336 32.145 32.500 -0.033 0.000 0.721 186 K HN 0.735 nan 8.250 nan 0.000 0.447 187 W N 2.156 123.443 121.300 -0.021 0.000 2.595 187 W HA 0.014 4.673 4.660 -0.002 0.000 0.257 187 W C 0.343 176.851 176.519 -0.019 0.000 1.267 187 W CA -0.294 57.040 57.345 -0.019 0.000 1.300 187 W CB -0.576 28.873 29.460 -0.019 0.000 1.120 187 W HN -0.076 nan 8.180 nan 0.000 0.618 188 E N 2.589 122.536 120.200 -0.421 0.000 2.194 188 E HA 0.115 4.464 4.350 -0.002 0.000 0.284 188 E C 0.276 176.777 176.600 -0.164 0.000 1.035 188 E CA 0.070 56.286 56.400 -0.306 0.000 0.836 188 E CB 0.883 30.207 29.700 -0.627 0.000 1.070 188 E HN 0.100 nan 8.360 nan 0.000 0.401 189 K N 3.622 123.988 120.400 -0.057 0.000 2.483 189 K HA 0.167 4.486 4.320 -0.002 0.000 0.206 189 K C 0.077 176.658 176.600 -0.032 0.000 1.086 189 K CA -0.221 56.046 56.287 -0.035 0.000 1.052 189 K CB 0.472 32.976 32.500 0.006 0.000 0.904 189 K HN 0.215 nan 8.250 nan 0.000 0.557 190 N N 1.374 120.047 118.700 -0.045 0.000 2.679 190 N HA 0.137 4.875 4.740 -0.002 0.000 0.302 190 N C -1.667 173.812 175.510 -0.052 0.000 1.941 190 N CA -0.033 52.989 53.050 -0.046 0.000 0.875 190 N CB 0.748 39.210 38.487 -0.042 0.000 1.278 190 N HN -0.144 nan 8.380 nan 0.000 0.490 191 S N 0.174 115.833 115.700 -0.068 0.000 2.542 191 S HA 0.624 5.093 4.470 -0.002 0.000 0.293 191 S C -0.477 174.085 174.600 -0.063 0.000 1.089 191 S CA -0.540 57.630 58.200 -0.049 0.000 0.961 191 S CB 1.523 64.684 63.200 -0.065 0.000 1.062 191 S HN 0.229 nan 8.310 nan 0.000 0.483 192 I N 1.974 122.535 120.570 -0.015 0.000 2.433 192 I HA 0.403 4.571 4.170 -0.002 0.000 0.292 192 I C -0.685 175.456 176.117 0.040 0.000 1.001 192 I CA -0.920 60.361 61.300 -0.032 0.000 1.119 192 I CB 1.848 39.824 38.000 -0.040 0.000 1.289 192 I HN 0.241 nan 8.210 nan 0.000 0.438 193 V N 4.625 124.561 119.914 0.037 0.000 2.498 193 V HA 0.233 4.352 4.120 -0.002 0.000 0.279 193 V C 0.371 176.479 176.094 0.023 0.000 1.048 193 V CA -0.071 62.261 62.300 0.053 0.000 0.967 193 V CB 1.408 33.276 31.823 0.075 0.000 0.988 193 V HN 0.753 nan 8.190 nan 0.000 0.473 194 T N 6.216 120.797 114.554 0.045 0.000 2.855 194 T HA 0.748 5.097 4.350 -0.002 0.000 0.281 194 T C -0.696 173.947 174.700 -0.096 0.000 1.007 194 T CA -0.309 61.804 62.100 0.022 0.000 1.009 194 T CB 0.539 69.495 68.868 0.147 0.000 0.983 194 T HN 0.436 nan 8.240 nan 0.000 0.455 195 I N 3.403 123.910 120.570 -0.105 0.000 2.608 195 I HA 0.395 4.564 4.170 -0.002 0.000 0.295 195 I C -0.340 175.861 176.117 0.141 0.000 1.049 195 I CA -0.970 60.285 61.300 -0.075 0.000 1.063 195 I CB 2.230 40.160 38.000 -0.117 0.000 1.248 195 I HN 0.695 nan 8.210 nan 0.000 0.424 196 H N 4.645 123.746 119.070 0.052 0.000 2.504 196 H HA 0.298 4.853 4.556 -0.002 0.000 0.322 196 H C -1.568 173.888 175.328 0.214 0.000 1.055 196 H CA -0.636 55.478 56.048 0.111 0.000 1.231 196 H CB 1.663 31.516 29.762 0.152 0.000 1.417 196 H HN 0.465 nan 8.280 nan 0.000 0.472 197 Y N 3.556 123.949 120.300 0.154 0.000 2.345 197 Y HA 0.144 4.692 4.550 -0.002 0.000 0.331 197 Y C -1.105 174.914 175.900 0.198 0.000 0.959 197 Y CA -0.602 57.648 58.100 0.250 0.000 1.204 197 Y CB 0.437 39.097 38.460 0.334 0.000 1.135 197 Y HN 0.655 nan 8.280 nan 0.000 0.477 198 Y N 2.498 122.828 120.300 0.050 0.000 2.719 198 Y HA 0.285 4.834 4.550 -0.002 0.000 0.251 198 Y C -0.039 175.867 175.900 0.010 0.000 1.159 198 Y CA -0.794 57.404 58.100 0.164 0.000 1.166 198 Y CB 0.130 38.731 38.460 0.236 0.000 1.219 198 Y HN 0.493 nan 8.280 nan 0.000 0.551 199 N N 2.309 120.869 118.700 -0.234 0.000 2.529 199 N HA 0.217 4.956 4.740 -0.002 0.000 0.278 199 N C -2.842 172.886 175.510 0.364 0.000 1.146 199 N CA -1.864 51.160 53.050 -0.043 0.000 0.980 199 N CB 0.676 39.034 38.487 -0.216 0.000 1.124 199 N HN -0.059 nan 8.380 nan 0.000 0.458 200 P HA 0.107 nan 4.420 nan 0.000 0.276 200 P C 0.525 177.896 177.300 0.119 0.000 1.235 200 P CA -0.332 62.886 63.100 0.197 0.000 0.772 200 P CB 0.380 32.220 31.700 0.233 0.000 0.871 201 F N 3.716 123.611 119.950 -0.092 0.000 2.126 201 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 201 F C 1.776 177.413 175.800 -0.271 0.000 1.096 201 F CA 1.720 59.629 58.000 -0.152 0.000 1.255 201 F CB -0.128 38.708 39.000 -0.273 0.000 0.997 201 F HN 0.353 nan 8.300 nan 0.000 0.479 202 E N -0.638 119.336 120.200 -0.377 0.000 2.153 202 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 202 E C 2.009 178.444 176.600 -0.276 0.000 0.988 202 E CA 1.314 57.192 56.400 -0.869 0.000 0.811 202 E CB -0.491 28.504 29.700 -1.174 0.000 0.746 202 E HN 0.545 nan 8.360 nan 0.000 0.466 203 F N 2.038 121.849 119.950 -0.232 0.000 2.074 203 F HA -0.176 4.349 4.527 -0.003 0.000 0.293 203 F C 2.697 178.366 175.800 -0.220 0.000 1.116 203 F CA 2.039 59.956 58.000 -0.138 0.000 1.212 203 F CB -0.747 38.209 39.000 -0.072 0.000 0.998 203 F HN -0.065 nan 8.300 nan 0.000 0.471 204 T N -2.700 111.564 114.554 -0.484 0.000 2.915 204 T HA -0.191 4.157 4.350 -0.002 0.000 0.269 204 T C 1.185 175.537 174.700 -0.579 0.000 1.071 204 T CA 1.947 63.661 62.100 -0.643 0.000 1.132 204 T CB -0.775 67.866 68.868 -0.378 0.000 0.878 204 T HN 0.485 nan 8.240 nan 0.000 0.479 205 H N 1.536 120.239 119.070 -0.611 0.000 2.592 205 H HA 0.300 4.854 4.556 -0.002 0.000 0.279 205 H C 0.486 175.635 175.328 -0.299 0.000 1.089 205 H CA -0.596 55.086 56.048 -0.611 0.000 1.150 205 H CB -0.003 29.094 29.762 -1.108 0.000 1.575 205 H HN 0.652 nan 8.280 nan 0.000 0.547 206 Q N 0.537 120.296 119.800 -0.068 0.000 2.269 206 Q HA 0.076 4.415 4.340 -0.002 0.000 0.300 206 Q C 0.859 176.808 176.000 -0.085 0.000 1.070 206 Q CA 0.772 56.618 55.803 0.073 0.000 0.957 206 Q CB 0.473 29.232 28.738 0.035 0.000 1.131 206 Q HN 0.439 nan 8.270 nan 0.000 0.377 207 G N 1.779 110.488 108.800 -0.152 0.000 2.189 207 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.267 207 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.267 207 G C 0.344 175.090 174.900 -0.257 0.000 0.975 207 G CA -0.010 44.981 45.100 -0.182 0.000 0.644 207 G HN 1.308 nan 8.290 nan 0.000 0.537 208 A N 0.029 122.540 122.820 -0.515 0.000 2.505 208 A HA 0.550 4.869 4.320 -0.002 0.000 0.271 208 A C 1.275 178.291 177.584 -0.947 0.000 1.112 208 A CA 1.284 52.612 52.037 -1.181 0.000 0.781 208 A CB 0.093 18.105 19.000 -1.647 0.000 1.059 208 A HN 0.500 nan 8.150 nan 0.000 0.508 209 E N 1.758 121.599 120.200 -0.600 0.000 2.118 209 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 209 E C 1.267 177.770 176.600 -0.162 0.000 0.992 209 E CA 2.364 58.636 56.400 -0.213 0.000 0.804 209 E CB -0.232 29.494 29.700 0.044 0.000 0.741 209 E HN 1.029 nan 8.360 nan 0.000 0.458 210 W N -0.386 120.826 121.300 -0.145 0.000 3.292 210 W HA 0.330 4.990 4.660 -0.001 0.000 0.263 210 W C -0.536 175.918 176.519 -0.109 0.000 1.318 210 W CA -0.245 57.026 57.345 -0.124 0.000 1.663 210 W CB 0.016 29.398 29.460 -0.131 0.000 1.114 210 W HN -0.305 nan 8.180 nan 0.000 0.706 211 V N 2.104 121.721 119.914 -0.496 0.000 2.444 211 V HA 0.140 4.259 4.120 -0.002 0.000 0.294 211 V C 0.169 176.090 176.094 -0.288 0.000 1.022 211 V CA -1.290 60.801 62.300 -0.349 0.000 0.850 211 V CB 1.519 33.120 31.823 -0.369 0.000 0.992 211 V HN 0.030 nan 8.190 nan 0.000 0.426 212 E N 2.952 123.034 120.200 -0.196 0.000 2.366 212 E HA 0.321 4.669 4.350 -0.002 0.000 0.266 212 E C 1.153 177.580 176.600 -0.287 0.000 1.015 212 E CA 0.949 57.231 56.400 -0.197 0.000 0.906 212 E CB 0.703 30.328 29.700 -0.125 0.000 0.979 212 E HN 1.124 nan 8.360 nan 0.000 0.443 213 G N 3.357 111.955 108.800 -0.337 0.000 2.221 213 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.265 213 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.265 213 G C 0.771 175.131 174.900 -0.900 0.000 1.041 213 G CA 0.801 45.630 45.100 -0.452 0.000 0.807 213 G HN 0.622 nan 8.290 nan 0.000 0.502 214 S N -1.250 113.906 115.700 -0.907 0.000 2.496 214 S HA 0.084 4.553 4.470 -0.002 0.000 0.224 214 S C 1.605 175.697 174.600 -0.846 0.000 0.996 214 S CA 1.158 58.599 58.200 -1.265 0.000 0.927 214 S CB 0.025 62.812 63.200 -0.689 0.000 0.774 214 S HN 0.601 nan 8.310 nan 0.000 0.524 215 E N 1.478 121.346 120.200 -0.554 0.000 2.268 215 E HA -0.074 4.275 4.350 -0.002 0.000 0.195 215 E C 1.873 178.295 176.600 -0.296 0.000 0.995 215 E CA 0.565 56.767 56.400 -0.331 0.000 0.836 215 E CB -0.137 29.420 29.700 -0.238 0.000 0.763 215 E HN 0.566 nan 8.360 nan 0.000 0.491 216 K N 0.312 120.443 120.400 -0.450 0.000 2.360 216 K HA -0.153 4.166 4.320 -0.002 0.000 0.201 216 K C 0.780 177.357 176.600 -0.039 0.000 1.046 216 K CA 0.972 57.091 56.287 -0.281 0.000 0.940 216 K CB 0.115 32.412 32.500 -0.338 0.000 0.748 216 K HN 0.240 nan 8.250 nan 0.000 0.465 217 W N 0.819 122.094 121.300 -0.042 0.000 3.177 217 W HA 0.228 4.887 4.660 -0.003 0.000 0.309 217 W C 0.263 176.764 176.519 -0.031 0.000 1.224 217 W CA -0.632 56.697 57.345 -0.026 0.000 1.718 217 W CB -0.645 28.795 29.460 -0.034 0.000 1.078 217 W HN -0.113 nan 8.180 nan 0.000 0.618 218 L N 1.093 122.373 121.223 0.095 0.000 2.543 218 L HA 0.197 4.535 4.340 -0.002 0.000 0.285 218 L C 1.700 178.606 176.870 0.060 0.000 1.236 218 L CA 1.777 56.639 54.840 0.037 0.000 0.871 218 L CB 0.004 42.048 42.059 -0.026 0.000 1.121 218 L HN 0.408 nan 8.230 nan 0.000 0.501 219 G N 2.025 110.856 108.800 0.053 0.000 2.184 219 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.264 219 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.264 219 G C 0.358 175.330 174.900 0.119 0.000 0.975 219 G CA 0.325 45.467 45.100 0.070 0.000 0.642 219 G HN 0.606 nan 8.290 nan 0.000 0.536 220 R N 1.102 121.700 120.500 0.163 0.000 2.522 220 R HA 0.551 4.890 4.340 -0.002 0.000 0.284 220 R C 0.607 177.120 176.300 0.356 0.000 1.032 220 R CA 0.544 56.787 56.100 0.239 0.000 1.049 220 R CB 0.269 30.740 30.300 0.285 0.000 0.956 220 R HN 0.413 nan 8.270 nan 0.000 0.422 221 K N 2.835 123.397 120.400 0.271 0.000 2.258 221 K HA 0.457 4.775 4.320 -0.002 0.000 0.236 221 K C -1.264 175.373 176.600 0.062 0.000 1.008 221 K CA -0.719 55.713 56.287 0.243 0.000 0.869 221 K CB 1.594 34.166 32.500 0.121 0.000 1.171 221 K HN 0.537 nan 8.250 nan 0.000 0.447 222 W N -1.402 119.719 121.300 -0.298 0.000 3.107 222 W HA 0.457 5.116 4.660 -0.002 0.000 0.331 222 W C 0.224 176.602 176.519 -0.235 0.000 1.204 222 W CA 0.245 57.306 57.345 -0.474 0.000 1.184 222 W CB 1.937 30.731 29.460 -1.109 0.000 1.421 222 W HN 0.736 nan 8.180 nan 0.000 0.544 223 G N 1.433 109.689 108.800 -0.907 0.000 2.624 223 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.190 223 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.190 223 G C 0.398 174.875 174.900 -0.705 0.000 1.008 223 G CA -0.006 44.691 45.100 -0.672 0.000 0.731 223 G HN 1.173 nan 8.290 nan 0.000 0.478 224 S N 1.135 116.454 115.700 -0.636 0.000 2.594 224 S HA 0.269 4.738 4.470 -0.002 0.000 0.259 224 S C -0.758 173.503 174.600 -0.564 0.000 1.399 224 S CA 1.045 58.953 58.200 -0.486 0.000 0.985 224 S CB 1.166 64.119 63.200 -0.411 0.000 0.870 224 S HN 0.107 nan 8.310 nan 0.000 0.542 225 P HA 0.288 nan 4.420 nan 0.000 0.252 225 P C 0.481 177.554 177.300 -0.379 0.000 1.211 225 P CA 0.238 63.122 63.100 -0.361 0.000 0.824 225 P CB 0.104 31.666 31.700 -0.230 0.000 1.077 226 D N -0.200 119.963 120.400 -0.395 0.000 2.123 226 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 226 D C 1.392 177.337 176.300 -0.591 0.000 0.976 226 D CA 1.024 54.727 54.000 -0.495 0.000 0.831 226 D CB -0.392 40.167 40.800 -0.401 0.000 0.974 226 D HN -0.112 nan 8.370 nan 0.000 0.469 227 D N 0.295 120.359 120.400 -0.559 0.000 2.154 227 D HA -0.208 4.430 4.640 -0.002 0.000 0.190 227 D C 2.065 178.076 176.300 -0.482 0.000 1.003 227 D CA 1.159 54.776 54.000 -0.638 0.000 0.849 227 D CB -0.278 39.605 40.800 -1.527 0.000 0.942 227 D HN 0.427 nan 8.370 nan 0.000 0.446 228 Q N -0.040 119.356 119.800 -0.673 0.000 2.123 228 Q HA -0.100 4.238 4.340 -0.002 0.000 0.199 228 Q C 2.162 178.059 176.000 -0.172 0.000 0.966 228 Q CA 0.923 56.389 55.803 -0.562 0.000 0.845 228 Q CB -0.034 28.291 28.738 -0.689 0.000 0.907 228 Q HN 0.244 nan 8.270 nan 0.000 0.439 229 K N 0.240 120.513 120.400 -0.212 0.000 2.009 229 K HA -0.239 4.080 4.320 -0.002 0.000 0.210 229 K C 1.933 178.533 176.600 -0.000 0.000 1.049 229 K CA 1.568 57.782 56.287 -0.121 0.000 0.929 229 K CB -0.026 32.341 32.500 -0.222 0.000 0.714 229 K HN 0.273 nan 8.250 nan 0.000 0.440 230 H N 0.604 119.685 119.070 0.018 0.000 2.321 230 H HA -0.143 4.411 4.556 -0.002 0.000 0.300 230 H C 2.158 177.558 175.328 0.120 0.000 1.087 230 H CA 1.540 57.633 56.048 0.074 0.000 1.319 230 H CB -0.528 29.279 29.762 0.076 0.000 1.379 230 H HN 0.224 nan 8.280 nan 0.000 0.501 231 L N 0.287 121.659 121.223 0.250 0.000 2.046 231 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 231 L C 2.297 179.119 176.870 -0.080 0.000 1.077 231 L CA 1.020 55.923 54.840 0.104 0.000 0.747 231 L CB -0.317 41.810 42.059 0.113 0.000 0.896 231 L HN 0.129 nan 8.230 nan 0.000 0.432 232 I N -0.384 120.228 120.570 0.070 0.000 2.226 232 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 232 I C 2.370 178.589 176.117 0.169 0.000 1.100 232 I CA 1.460 62.817 61.300 0.095 0.000 1.374 232 I CB -0.310 37.768 38.000 0.129 0.000 1.057 232 I HN 0.345 nan 8.210 nan 0.000 0.413 233 E N 0.615 120.929 120.200 0.189 0.000 2.077 233 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 233 E C 2.073 178.856 176.600 0.305 0.000 0.989 233 E CA 1.181 57.718 56.400 0.229 0.000 0.800 233 E CB -0.074 29.756 29.700 0.217 0.000 0.746 233 E HN 0.527 nan 8.360 nan 0.000 0.452 234 E N 0.010 120.402 120.200 0.320 0.000 2.110 234 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 234 E C 1.819 178.797 176.600 0.630 0.000 0.988 234 E CA 0.725 57.378 56.400 0.421 0.000 0.804 234 E CB -0.074 29.905 29.700 0.465 0.000 0.745 234 E HN 0.194 nan 8.360 nan 0.000 0.458 235 F N 1.625 121.731 119.950 0.261 0.000 2.259 235 F HA -0.059 4.467 4.527 -0.001 0.000 0.298 235 F C 2.009 178.012 175.800 0.338 0.000 1.088 235 F CA 0.536 58.724 58.000 0.312 0.000 1.358 235 F CB -0.589 38.454 39.000 0.071 0.000 1.040 235 F HN -0.027 nan 8.300 nan 0.000 0.505 236 N N -0.036 118.925 118.700 0.435 0.000 2.120 236 N HA -0.225 4.513 4.740 -0.002 0.000 0.188 236 N C 1.937 177.658 175.510 0.351 0.000 1.024 236 N CA 1.062 54.303 53.050 0.318 0.000 0.852 236 N CB -0.987 37.644 38.487 0.241 0.000 1.003 236 N HN 0.271 nan 8.380 nan 0.000 0.424 237 F N 1.765 121.874 119.950 0.264 0.000 2.095 237 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 237 F C 2.104 178.066 175.800 0.270 0.000 1.104 237 F CA 1.258 59.403 58.000 0.242 0.000 1.232 237 F CB -0.247 38.883 39.000 0.216 0.000 0.987 237 F HN -0.075 nan 8.300 nan 0.000 0.475 238 I N 0.159 121.017 120.570 0.481 0.000 2.226 238 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 238 I C 2.468 178.777 176.117 0.321 0.000 1.100 238 I CA 1.803 63.281 61.300 0.297 0.000 1.374 238 I CB -0.704 37.387 38.000 0.151 0.000 1.057 238 I HN 0.259 nan 8.210 nan 0.000 0.413 239 E N 0.770 121.248 120.200 0.464 0.000 2.077 239 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 239 E C 2.108 178.859 176.600 0.252 0.000 0.989 239 E CA 1.158 57.813 56.400 0.425 0.000 0.800 239 E CB 0.153 30.061 29.700 0.347 0.000 0.746 239 E HN 0.268 nan 8.360 nan 0.000 0.452 240 E N 0.151 120.453 120.200 0.169 0.000 2.031 240 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 240 E C 1.456 178.090 176.600 0.057 0.000 0.994 240 E CA 1.074 57.521 56.400 0.079 0.000 0.800 240 E CB -0.688 29.028 29.700 0.026 0.000 0.752 240 E HN 0.435 nan 8.360 nan 0.000 0.447 241 W N 1.062 122.258 121.300 -0.174 0.000 2.321 241 W HA -0.260 4.399 4.660 -0.002 0.000 0.306 241 W C 2.768 179.254 176.519 -0.054 0.000 1.217 241 W CA 2.552 59.796 57.345 -0.168 0.000 1.257 241 W CB -0.524 28.781 29.460 -0.258 0.000 1.145 241 W HN 0.065 nan 8.180 nan 0.000 0.509 242 S N 0.199 116.108 115.700 0.348 0.000 2.370 242 S HA -0.244 4.225 4.470 -0.002 0.000 0.226 242 S C 1.861 176.519 174.600 0.096 0.000 1.033 242 S CA 1.934 60.295 58.200 0.268 0.000 1.011 242 S CB -0.373 63.029 63.200 0.336 0.000 0.852 242 S HN 0.364 nan 8.310 nan 0.000 0.457 243 K N 0.690 121.139 120.400 0.081 0.000 2.057 243 K HA -0.052 4.267 4.320 -0.002 0.000 0.206 243 K C 2.386 178.948 176.600 -0.063 0.000 1.050 243 K CA 1.294 57.599 56.287 0.029 0.000 0.935 243 K CB -0.210 32.310 32.500 0.033 0.000 0.715 243 K HN 0.361 nan 8.250 nan 0.000 0.439 244 K N 0.930 121.250 120.400 -0.133 0.000 2.097 244 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 244 K C 1.332 177.763 176.600 -0.281 0.000 1.049 244 K CA 1.355 57.524 56.287 -0.196 0.000 0.933 244 K CB 0.134 32.498 32.500 -0.226 0.000 0.717 244 K HN 0.104 nan 8.250 nan 0.000 0.442 245 N N 0.639 119.073 118.700 -0.443 0.000 2.254 245 N HA 0.011 4.750 4.740 -0.002 0.000 0.190 245 N C -0.687 174.661 175.510 -0.270 0.000 1.107 245 N CA 0.231 52.975 53.050 -0.509 0.000 0.869 245 N CB 0.607 38.438 38.487 -1.094 0.000 0.983 245 N HN 0.105 nan 8.380 nan 0.000 0.487 246 K N 1.137 121.466 120.400 -0.119 0.000 3.244 246 K HA -0.153 4.166 4.320 -0.002 0.000 0.270 246 K C -0.846 175.825 176.600 0.119 0.000 1.016 246 K CA 0.559 56.901 56.287 0.093 0.000 0.754 246 K CB -0.707 31.836 32.500 0.072 0.000 1.326 246 K HN 0.120 nan 8.250 nan 0.000 0.465 247 R N -0.185 120.352 120.500 0.061 0.000 2.480 247 R HA 0.368 4.706 4.340 -0.002 0.000 0.306 247 R C -2.689 173.557 176.300 -0.089 0.000 0.958 247 R CA -2.530 53.548 56.100 -0.036 0.000 0.861 247 R CB 1.163 31.508 30.300 0.075 0.000 1.171 247 R HN -0.071 nan 8.270 nan 0.000 0.445 248 P HA 0.178 nan 4.420 nan 0.000 0.269 248 P C -0.157 177.059 177.300 -0.141 0.000 1.215 248 P CA -0.191 62.649 63.100 -0.433 0.000 0.780 248 P CB 0.637 31.912 31.700 -0.709 0.000 0.898 249 I N 2.226 122.728 120.570 -0.115 0.000 2.441 249 I HA 0.294 4.462 4.170 -0.002 0.000 0.295 249 I C -0.683 175.344 176.117 -0.151 0.000 0.994 249 I CA -0.725 60.391 61.300 -0.307 0.000 1.144 249 I CB 1.190 38.626 38.000 -0.940 0.000 1.314 249 I HN 0.371 nan 8.210 nan 0.000 0.445 250 Y N 6.791 126.951 120.300 -0.234 0.000 2.329 250 Y HA 0.450 4.999 4.550 -0.002 0.000 0.328 250 Y C -0.566 175.327 175.900 -0.012 0.000 0.992 250 Y CA -1.458 56.601 58.100 -0.068 0.000 1.151 250 Y CB 1.142 39.577 38.460 -0.042 0.000 1.150 250 Y HN 0.294 nan 8.280 nan 0.000 0.450 251 I N 6.702 127.244 120.570 -0.047 0.000 2.278 251 I HA 0.146 4.314 4.170 -0.002 0.000 0.300 251 I C 1.491 177.490 176.117 -0.196 0.000 1.174 251 I CA 0.346 61.603 61.300 -0.073 0.000 1.347 251 I CB -0.178 37.841 38.000 0.032 0.000 1.473 251 I HN 1.012 nan 8.210 nan 0.000 0.595 252 G N 5.515 114.010 108.800 -0.508 0.000 2.471 252 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.219 252 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.219 252 G C 0.593 175.370 174.900 -0.205 0.000 1.125 252 G CA 0.263 44.966 45.100 -0.663 0.000 0.775 252 G HN 0.568 nan 8.290 nan 0.000 0.548 253 E N -1.257 118.806 120.200 -0.229 0.000 2.331 253 E HA 0.551 4.900 4.350 -0.002 0.000 0.275 253 E C -1.498 175.061 176.600 -0.069 0.000 0.895 253 E CA -0.869 55.391 56.400 -0.233 0.000 0.753 253 E CB 2.444 31.726 29.700 -0.696 0.000 1.216 253 E HN 0.230 nan 8.360 nan 0.000 0.434 254 F N -0.636 119.147 119.950 -0.279 0.000 2.708 254 F HA 0.808 5.333 4.527 -0.002 0.000 0.309 254 F C -0.624 175.153 175.800 -0.039 0.000 1.120 254 F CA -0.554 57.269 58.000 -0.295 0.000 0.978 254 F CB 1.550 40.628 39.000 0.130 0.000 1.283 254 F HN 0.604 nan 8.300 nan 0.000 0.439 255 G N 0.543 109.416 108.800 0.121 0.000 2.340 255 G HA2 0.668 4.627 3.960 -0.002 0.000 0.298 255 G HA3 0.668 4.627 3.960 -0.002 0.000 0.298 255 G C -2.450 172.629 174.900 0.298 0.000 1.498 255 G CA -0.327 44.924 45.100 0.253 0.000 0.847 255 G HN 1.567 nan 8.290 nan 0.000 0.594 256 A N 0.171 123.170 122.820 0.299 0.000 2.331 256 A HA 0.723 5.042 4.320 -0.002 0.000 0.320 256 A C -0.641 176.945 177.584 0.004 0.000 1.138 256 A CA -0.611 51.396 52.037 -0.049 0.000 0.790 256 A CB 1.207 20.038 19.000 -0.282 0.000 1.206 256 A HN 1.452 nan 8.150 nan 0.000 0.470 257 Y N 2.152 122.168 120.300 -0.474 0.000 2.511 257 Y HA 0.090 4.639 4.550 -0.002 0.000 0.347 257 Y C 2.110 177.755 175.900 -0.426 0.000 1.257 257 Y CA 0.518 58.165 58.100 -0.755 0.000 1.469 257 Y CB 0.740 38.699 38.460 -0.836 0.000 1.353 257 Y HN 0.858 nan 8.280 nan 0.000 0.617 258 R N 1.927 121.957 120.500 -0.784 0.000 2.096 258 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 258 R C 1.367 177.421 176.300 -0.411 0.000 1.127 258 R CA 1.952 57.739 56.100 -0.523 0.000 0.968 258 R CB -0.334 29.634 30.300 -0.553 0.000 0.861 258 R HN 0.597 nan 8.270 nan 0.000 0.440 259 K N 0.788 120.873 120.400 -0.526 0.000 2.362 259 K HA 0.063 4.382 4.320 -0.002 0.000 0.200 259 K C 0.657 177.125 176.600 -0.220 0.000 1.046 259 K CA 0.606 56.704 56.287 -0.314 0.000 0.952 259 K CB 0.050 32.407 32.500 -0.239 0.000 0.753 259 K HN 0.317 nan 8.250 nan 0.000 0.466 260 A N 2.682 125.339 122.820 -0.271 0.000 2.407 260 A HA 0.050 4.369 4.320 -0.002 0.000 0.248 260 A C -0.373 177.144 177.584 -0.112 0.000 1.082 260 A CA -0.508 51.374 52.037 -0.258 0.000 0.785 260 A CB 0.158 18.861 19.000 -0.495 0.000 1.020 260 A HN 0.350 nan 8.150 nan 0.000 0.489 261 D N 0.858 121.257 120.400 -0.002 0.000 2.341 261 D HA 0.182 4.821 4.640 -0.002 0.000 0.245 261 D C 0.697 177.051 176.300 0.089 0.000 1.106 261 D CA -0.631 53.396 54.000 0.045 0.000 0.905 261 D CB 0.595 41.442 40.800 0.077 0.000 1.202 261 D HN 0.255 nan 8.370 nan 0.000 0.426 262 L N 1.359 122.620 121.223 0.063 0.000 2.201 262 L HA -0.078 4.261 4.340 -0.002 0.000 0.212 262 L C 1.829 178.774 176.870 0.126 0.000 1.105 262 L CA 1.677 56.563 54.840 0.078 0.000 0.775 262 L CB -0.792 41.295 42.059 0.047 0.000 0.913 262 L HN 0.662 nan 8.230 nan 0.000 0.440 263 E N -0.790 119.489 120.200 0.132 0.000 2.006 263 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 263 E C 2.096 178.831 176.600 0.225 0.000 0.993 263 E CA 1.512 58.002 56.400 0.151 0.000 0.808 263 E CB -0.039 29.735 29.700 0.123 0.000 0.764 263 E HN 0.514 nan 8.360 nan 0.000 0.449 264 S N 0.660 116.528 115.700 0.281 0.000 2.400 264 S HA -0.146 4.323 4.470 -0.002 0.000 0.232 264 S C 1.849 176.773 174.600 0.540 0.000 1.025 264 S CA 0.854 59.297 58.200 0.405 0.000 0.993 264 S CB -0.196 63.313 63.200 0.514 0.000 0.808 264 S HN 0.211 nan 8.310 nan 0.000 0.478 265 R N 0.503 121.279 120.500 0.459 0.000 2.083 265 R HA -0.064 4.275 4.340 -0.002 0.000 0.237 265 R C 2.102 178.628 176.300 0.376 0.000 1.137 265 R CA 1.341 57.682 56.100 0.403 0.000 0.951 265 R CB -0.433 29.994 30.300 0.211 0.000 0.851 265 R HN 0.337 nan 8.270 nan 0.000 0.434 266 I N 1.332 122.068 120.570 0.277 0.000 2.142 266 I HA -0.266 3.903 4.170 -0.002 0.000 0.240 266 I C 2.127 178.394 176.117 0.250 0.000 1.078 266 I CA 1.539 62.974 61.300 0.225 0.000 1.343 266 I CB -0.987 37.111 38.000 0.163 0.000 1.046 266 I HN 0.171 nan 8.210 nan 0.000 0.405 267 K N -0.461 120.113 120.400 0.289 0.000 2.020 267 K HA -0.262 4.057 4.320 -0.002 0.000 0.212 267 K C 2.119 178.914 176.600 0.325 0.000 1.050 267 K CA 2.124 58.615 56.287 0.340 0.000 0.929 267 K CB -0.455 32.289 32.500 0.406 0.000 0.714 267 K HN 0.330 nan 8.250 nan 0.000 0.443 268 W N 1.878 123.187 121.300 0.014 0.000 2.354 268 W HA -0.218 4.441 4.660 -0.002 0.000 0.315 268 W C 2.167 178.612 176.519 -0.124 0.000 1.206 268 W CA 2.217 59.272 57.345 -0.483 0.000 1.290 268 W CB -0.559 28.640 29.460 -0.435 0.000 1.152 268 W HN -0.012 nan 8.180 nan 0.000 0.489 269 T N -0.006 114.771 114.554 0.371 0.000 2.652 269 T HA -0.283 4.065 4.350 -0.002 0.000 0.267 269 T C 1.968 176.680 174.700 0.020 0.000 1.039 269 T CA 2.604 64.872 62.100 0.280 0.000 1.153 269 T CB -1.089 67.999 68.868 0.366 0.000 0.863 269 T HN 0.336 nan 8.240 nan 0.000 0.428 270 S N 1.143 116.880 115.700 0.061 0.000 2.399 270 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 270 S C 1.847 176.418 174.600 -0.047 0.000 1.022 270 S CA 0.728 58.935 58.200 0.011 0.000 0.983 270 S CB -0.896 62.344 63.200 0.067 0.000 0.803 270 S HN 0.442 nan 8.310 nan 0.000 0.480 271 F N 2.413 122.263 119.950 -0.165 0.000 2.113 271 F HA 0.007 4.533 4.527 -0.001 0.000 0.297 271 F C 2.335 177.916 175.800 -0.365 0.000 1.103 271 F CA 1.173 59.057 58.000 -0.192 0.000 1.248 271 F CB -0.424 38.543 39.000 -0.054 0.000 0.999 271 F HN 0.031 nan 8.300 nan 0.000 0.475 272 V N -0.311 119.342 119.914 -0.434 0.000 2.255 272 V HA -0.337 3.782 4.120 -0.002 0.000 0.247 272 V C 2.373 178.142 176.094 -0.541 0.000 1.051 272 V CA 1.821 63.753 62.300 -0.614 0.000 1.018 272 V CB -0.939 30.299 31.823 -0.975 0.000 0.641 272 V HN 0.257 nan 8.190 nan 0.000 0.445 273 V N -0.189 119.392 119.914 -0.555 0.000 2.252 273 V HA -0.320 3.799 4.120 -0.002 0.000 0.249 273 V C 2.594 178.490 176.094 -0.331 0.000 1.056 273 V CA 2.414 64.378 62.300 -0.560 0.000 1.022 273 V CB -0.782 30.796 31.823 -0.408 0.000 0.641 273 V HN 0.477 nan 8.190 nan 0.000 0.445 274 R N -0.484 119.831 120.500 -0.307 0.000 2.096 274 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 274 R C 2.297 178.396 176.300 -0.334 0.000 1.127 274 R CA 1.232 57.165 56.100 -0.277 0.000 0.968 274 R CB -0.245 29.883 30.300 -0.287 0.000 0.861 274 R HN 0.510 nan 8.270 nan 0.000 0.440 275 E N 0.394 120.327 120.200 -0.446 0.000 2.152 275 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 275 E C 1.966 178.395 176.600 -0.285 0.000 0.983 275 E CA 1.051 57.233 56.400 -0.363 0.000 0.818 275 E CB -0.027 29.437 29.700 -0.393 0.000 0.758 275 E HN 0.400 nan 8.360 nan 0.000 0.467 276 M N 0.314 119.777 119.600 -0.228 0.000 2.132 276 M HA -0.116 4.363 4.480 -0.002 0.000 0.263 276 M C 1.886 178.068 176.300 -0.197 0.000 1.065 276 M CA 1.355 56.498 55.300 -0.261 0.000 1.122 276 M CB -0.266 32.312 32.600 -0.038 0.000 1.365 276 M HN 0.013 nan 8.290 nan 0.000 0.411 277 E N 0.219 120.375 120.200 -0.073 0.000 2.274 277 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 277 E C 1.821 178.364 176.600 -0.094 0.000 0.996 277 E CA 0.654 57.060 56.400 0.010 0.000 0.840 277 E CB -0.018 29.733 29.700 0.085 0.000 0.772 277 E HN 0.448 nan 8.360 nan 0.000 0.491 278 K N 0.683 120.972 120.400 -0.185 0.000 2.211 278 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 278 K C 1.692 178.154 176.600 -0.231 0.000 1.050 278 K CA 0.868 57.042 56.287 -0.189 0.000 0.945 278 K CB 0.122 32.492 32.500 -0.216 0.000 0.732 278 K HN -0.058 nan 8.250 nan 0.000 0.451 279 R N 0.035 120.292 120.500 -0.405 0.000 2.334 279 R HA 0.187 4.526 4.340 -0.002 0.000 0.216 279 R C -0.318 175.825 176.300 -0.261 0.000 0.905 279 R CA -0.100 55.690 56.100 -0.517 0.000 1.064 279 R CB 0.541 30.083 30.300 -1.263 0.000 1.046 279 R HN 0.017 nan 8.270 nan 0.000 0.508 280 R N -0.580 119.864 120.500 -0.093 0.000 3.651 280 R HA -0.159 4.180 4.340 -0.002 0.000 0.292 280 R C -1.219 175.262 176.300 0.302 0.000 1.161 280 R CA 0.605 56.767 56.100 0.104 0.000 0.787 280 R CB -2.197 28.177 30.300 0.124 0.000 1.249 280 R HN 0.191 nan 8.270 nan 0.000 0.476 281 W N 1.560 122.925 121.300 0.109 0.000 2.272 281 W HA 0.330 4.989 4.660 -0.002 0.000 0.318 281 W C 1.137 177.776 176.519 0.200 0.000 1.255 281 W CA -1.049 56.373 57.345 0.129 0.000 1.200 281 W CB 0.513 30.011 29.460 0.063 0.000 1.170 281 W HN 0.091 nan 8.180 nan 0.000 0.549 282 S N 4.079 120.014 115.700 0.392 0.000 2.592 282 S HA 0.667 5.136 4.470 -0.002 0.000 0.271 282 S C -0.494 174.478 174.600 0.620 0.000 1.326 282 S CA -0.565 57.815 58.200 0.301 0.000 1.024 282 S CB 1.227 64.464 63.200 0.062 0.000 0.921 282 S HN 0.562 nan 8.310 nan 0.000 0.527 283 W N -1.385 120.261 121.300 0.578 0.000 3.146 283 W HA 0.695 5.354 4.660 -0.001 0.000 0.319 283 W C -1.812 175.131 176.519 0.707 0.000 1.258 283 W CA -1.304 56.369 57.345 0.547 0.000 1.189 283 W CB 1.317 30.965 29.460 0.313 0.000 1.412 283 W HN 0.937 nan 8.180 nan 0.000 0.567 284 A N 2.165 125.595 122.820 1.017 0.000 2.375 284 A HA 0.532 4.851 4.320 -0.002 0.000 0.295 284 A C -2.087 175.907 177.584 0.683 0.000 1.066 284 A CA -0.676 51.824 52.037 0.772 0.000 0.722 284 A CB 1.288 20.622 19.000 0.556 0.000 1.206 284 A HN 0.631 nan 8.150 nan 0.000 0.435 285 Y N 2.762 123.319 120.300 0.429 0.000 2.425 285 Y HA 0.332 4.881 4.550 -0.002 0.000 0.331 285 Y C 0.019 175.910 175.900 -0.015 0.000 1.157 285 Y CA -0.000 57.990 58.100 -0.183 0.000 1.372 285 Y CB 0.547 38.979 38.460 -0.047 0.000 1.253 285 Y HN 0.683 nan 8.280 nan 0.000 0.536 286 W N 9.438 130.171 121.300 -0.945 0.000 2.349 286 W HA 0.296 4.954 4.660 -0.002 0.000 0.309 286 W C -0.939 174.991 176.519 -0.982 0.000 1.083 286 W CA -0.518 56.404 57.345 -0.706 0.000 1.224 286 W CB 1.148 30.283 29.460 -0.543 0.000 1.256 286 W HN 0.786 nan 8.180 nan 0.000 0.461 287 E N 4.416 124.212 120.200 -0.674 0.000 2.458 287 E HA 0.200 4.549 4.350 -0.002 0.000 0.250 287 E C -0.067 176.490 176.600 -0.072 0.000 0.883 287 E CA -0.625 55.431 56.400 -0.574 0.000 0.868 287 E CB 0.358 29.343 29.700 -1.191 0.000 1.593 287 E HN 0.269 nan 8.360 nan 0.000 0.410 288 F N 1.180 120.978 119.950 -0.254 0.000 2.051 288 F HA -0.080 4.446 4.527 -0.002 0.000 0.296 288 F C 1.791 177.487 175.800 -0.174 0.000 1.122 288 F CA 2.028 59.907 58.000 -0.201 0.000 1.201 288 F CB -0.062 38.734 39.000 -0.340 0.000 0.978 288 F HN 0.593 nan 8.300 nan 0.000 0.472 289 C N -2.355 116.730 119.300 -0.358 0.000 3.772 289 C HA 0.531 4.990 4.460 -0.002 0.000 0.293 289 C C 1.259 176.111 174.990 -0.231 0.000 1.659 289 C CA -0.445 58.301 59.018 -0.455 0.000 1.810 289 C CB -0.907 26.460 27.740 -0.621 0.000 3.059 289 C HN 0.273 nan 8.230 nan 0.000 0.617 290 S N 1.295 116.905 115.700 -0.150 0.000 2.666 290 S HA 0.564 5.032 4.470 -0.002 0.000 0.230 290 S C 1.792 176.383 174.600 -0.015 0.000 1.146 290 S CA 0.637 58.792 58.200 -0.076 0.000 1.162 290 S CB -0.174 62.993 63.200 -0.055 0.000 1.085 290 S HN 0.556 nan 8.310 nan 0.000 0.514 291 G N 0.018 108.858 108.800 0.066 0.000 2.443 291 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.219 291 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.219 291 G C 0.564 175.511 174.900 0.078 0.000 1.131 291 G CA 0.639 45.805 45.100 0.110 0.000 0.775 291 G HN 0.469 nan 8.290 nan 0.000 0.547 292 F N 1.376 121.376 119.950 0.084 0.000 2.641 292 F HA 0.359 4.885 4.527 -0.002 0.000 0.302 292 F C 1.810 177.634 175.800 0.040 0.000 1.098 292 F CA -0.941 57.111 58.000 0.088 0.000 1.318 292 F CB 0.294 39.340 39.000 0.077 0.000 1.035 292 F HN 0.076 nan 8.300 nan 0.000 0.551 293 G N 0.607 109.470 108.800 0.105 0.000 2.380 293 G HA2 0.295 4.254 3.960 -0.002 0.000 0.242 293 G HA3 0.295 4.254 3.960 -0.002 0.000 0.242 293 G C 0.887 175.823 174.900 0.061 0.000 1.298 293 G CA 0.042 45.150 45.100 0.013 0.000 0.878 293 G HN 0.218 nan 8.290 nan 0.000 0.542 294 V N 0.240 120.224 119.914 0.116 0.000 3.578 294 V HA 0.370 4.488 4.120 -0.002 0.000 0.290 294 V C 0.034 176.183 176.094 0.092 0.000 1.376 294 V CA -0.257 62.147 62.300 0.174 0.000 1.083 294 V CB -0.997 31.021 31.823 0.324 0.000 0.911 294 V HN 0.560 nan 8.190 nan 0.000 0.433 295 Y N 1.207 121.228 120.300 -0.465 0.000 2.346 295 Y HA 0.618 5.167 4.550 -0.002 0.000 0.332 295 Y C -0.712 174.775 175.900 -0.688 0.000 0.985 295 Y CA -1.428 56.168 58.100 -0.839 0.000 1.112 295 Y CB 1.562 39.009 38.460 -1.689 0.000 1.170 295 Y HN 0.184 nan 8.280 nan 0.000 0.447 296 D N 3.784 123.633 120.400 -0.918 0.000 2.316 296 D HA 0.066 4.704 4.640 -0.002 0.000 0.245 296 D C 0.991 176.787 176.300 -0.841 0.000 1.171 296 D CA 0.353 53.949 54.000 -0.673 0.000 0.856 296 D CB 1.595 42.132 40.800 -0.438 0.000 1.090 296 D HN 0.813 nan 8.370 nan 0.000 0.476 297 T N 1.457 115.709 114.554 -0.503 0.000 3.043 297 T HA -0.116 4.233 4.350 -0.002 0.000 0.263 297 T C 1.823 176.442 174.700 -0.135 0.000 1.094 297 T CA 0.150 62.100 62.100 -0.249 0.000 1.127 297 T CB 0.070 68.911 68.868 -0.046 0.000 0.905 297 T HN 0.301 nan 8.240 nan 0.000 0.490 298 L N 0.962 122.089 121.223 -0.160 0.000 2.068 298 L HA 0.334 4.673 4.340 -0.002 0.000 0.204 298 L C 2.591 179.390 176.870 -0.120 0.000 1.076 298 L CA 1.390 56.169 54.840 -0.101 0.000 0.753 298 L CB -0.318 41.687 42.059 -0.090 0.000 0.910 298 L HN 0.036 nan 8.230 nan 0.000 0.439 299 R N -0.069 120.320 120.500 -0.185 0.000 2.275 299 R HA 0.058 4.397 4.340 -0.002 0.000 0.199 299 R C 0.140 176.325 176.300 -0.192 0.000 0.989 299 R CA 0.278 56.278 56.100 -0.167 0.000 1.016 299 R CB -0.034 30.161 30.300 -0.175 0.000 0.918 299 R HN 0.233 nan 8.270 nan 0.000 0.473 300 K N 0.846 121.062 120.400 -0.306 0.000 3.071 300 K HA -0.160 4.159 4.320 -0.002 0.000 0.265 300 K C -0.636 175.762 176.600 -0.336 0.000 1.060 300 K CA 1.166 57.274 56.287 -0.298 0.000 0.767 300 K CB -2.032 30.462 32.500 -0.011 0.000 1.241 300 K HN 0.416 nan 8.250 nan 0.000 0.486 301 T N -2.965 111.263 114.554 -0.544 0.000 2.863 301 T HA 0.556 4.905 4.350 -0.002 0.000 0.285 301 T C -0.125 174.352 174.700 -0.372 0.000 1.009 301 T CA -0.928 61.000 62.100 -0.287 0.000 0.989 301 T CB 1.109 69.903 68.868 -0.124 0.000 1.004 301 T HN 0.281 nan 8.240 nan 0.000 0.455 302 W N 1.806 123.121 121.300 0.024 0.000 2.251 302 W HA 0.375 5.034 4.660 -0.002 0.000 0.329 302 W C 1.038 177.570 176.519 0.022 0.000 1.234 302 W CA -0.527 56.885 57.345 0.113 0.000 1.228 302 W CB 0.634 30.215 29.460 0.203 0.000 1.135 302 W HN 0.626 nan 8.180 nan 0.000 0.576 303 N N 3.277 122.166 118.700 0.315 0.000 2.402 303 N HA -0.031 4.708 4.740 -0.002 0.000 0.259 303 N C 0.907 176.535 175.510 0.197 0.000 1.167 303 N CA 0.262 53.423 53.050 0.185 0.000 0.949 303 N CB 0.653 39.221 38.487 0.133 0.000 1.212 303 N HN 0.402 nan 8.380 nan 0.000 0.493 304 K N 2.719 123.206 120.400 0.145 0.000 2.057 304 K HA -0.131 4.187 4.320 -0.002 0.000 0.207 304 K C 0.704 177.343 176.600 0.065 0.000 1.049 304 K CA 1.176 57.523 56.287 0.099 0.000 0.931 304 K CB 0.029 32.575 32.500 0.077 0.000 0.714 304 K HN 0.546 nan 8.250 nan 0.000 0.440 305 D N 1.185 121.626 120.400 0.068 0.000 2.104 305 D HA -0.119 4.520 4.640 -0.002 0.000 0.194 305 D C 2.167 178.506 176.300 0.065 0.000 0.994 305 D CA 0.946 54.983 54.000 0.061 0.000 0.830 305 D CB -0.186 40.654 40.800 0.066 0.000 0.959 305 D HN 0.124 nan 8.370 nan 0.000 0.452 306 L N 0.103 121.373 121.223 0.079 0.000 2.109 306 L HA -0.096 4.242 4.340 -0.002 0.000 0.207 306 L C 2.385 179.277 176.870 0.036 0.000 1.086 306 L CA 0.200 55.081 54.840 0.067 0.000 0.760 306 L CB -0.187 41.919 42.059 0.078 0.000 0.910 306 L HN 0.039 nan 8.230 nan 0.000 0.437 307 L N 0.368 121.622 121.223 0.051 0.000 2.083 307 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 307 L C 2.439 179.264 176.870 -0.076 0.000 1.083 307 L CA 1.838 56.652 54.840 -0.042 0.000 0.752 307 L CB -0.464 41.489 42.059 -0.177 0.000 0.899 307 L HN 0.218 nan 8.230 nan 0.000 0.433 308 E N 0.005 120.182 120.200 -0.038 0.000 2.077 308 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 308 E C 2.083 178.678 176.600 -0.009 0.000 0.989 308 E CA 1.597 57.979 56.400 -0.030 0.000 0.800 308 E CB -0.421 29.275 29.700 -0.006 0.000 0.746 308 E HN 0.530 nan 8.360 nan 0.000 0.452 309 A N 0.226 123.055 122.820 0.015 0.000 1.933 309 A HA -0.092 4.226 4.320 -0.002 0.000 0.218 309 A C 2.295 179.889 177.584 0.017 0.000 1.175 309 A CA 1.409 53.463 52.037 0.028 0.000 0.628 309 A CB -0.563 18.475 19.000 0.062 0.000 0.814 309 A HN 0.346 nan 8.150 nan 0.000 0.444 310 L N -0.829 120.409 121.223 0.026 0.000 2.068 310 L HA 0.062 4.401 4.340 -0.002 0.000 0.204 310 L C 0.741 177.703 176.870 0.154 0.000 1.076 310 L CA 0.406 55.312 54.840 0.110 0.000 0.753 310 L CB -0.210 41.974 42.059 0.208 0.000 0.910 310 L HN 0.246 nan 8.230 nan 0.000 0.439 311 I N 0.000 120.556 120.570 -0.023 0.000 2.984 311 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 311 I CA 0.000 61.234 61.300 -0.111 0.000 1.566 311 I CB 0.000 37.795 38.000 -0.342 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494