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 1mwu_1_A DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEMTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KVSKNKKRVD AQYKIKTNYG NIDRNVQFNF VKEDGMWKLD DATA SEQUENCE WDHSVIIPGM QKDQSIHIEN LKSERGKILD RNNVELANTG TAYEIGIVPK DATA SEQUENCE NVSKKDYKAI AKELSISEDY IKQQMDQNWV QDDTFVPLKT VKKMDEYLSD DATA SEQUENCE FAKKFHLTTN ETESRNYPLE KATSHLLGYV GPINSEELKQ KEYKGYKDDA DATA SEQUENCE VIGKKGLEKL YDKKLQHEDG YRVTIVDDNS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNMKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFMYGMS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGXTQK ILTAMIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGGYNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGMKKL GVGEDIPSDY PFYNAQISNX NLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGMQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELXXX XXXXXXQIGW FISYDKDNPN DATA SEQUENCE MMMAINVKDV QDKGMASYNA KISGKVYDEL YENGNKKYDI DE 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.176 176.300 -0.206 0.000 2.045 27 D CA 0.000 53.854 54.000 -0.243 0.000 0.868 27 D CB 0.000 40.661 40.800 -0.231 0.000 0.688 28 K N -0.442 119.862 120.400 -0.160 0.000 2.424 28 K HA 0.221 4.535 4.320 -0.011 0.000 0.198 28 K C 1.505 178.029 176.600 -0.126 0.000 1.190 28 K CA 0.041 56.252 56.287 -0.125 0.000 0.935 28 K CB 0.615 33.072 32.500 -0.073 0.000 1.087 28 K HN 0.063 nan 8.250 nan 0.000 0.524 29 E N 1.388 121.524 120.200 -0.105 0.000 2.085 29 E HA -0.174 4.169 4.350 -0.011 0.000 0.194 29 E C 1.838 178.355 176.600 -0.139 0.000 0.994 29 E CA 1.077 57.443 56.400 -0.058 0.000 0.801 29 E CB -0.117 29.609 29.700 0.044 0.000 0.743 29 E HN 0.227 nan 8.360 nan 0.000 0.453 30 I N 1.893 122.253 120.570 -0.350 0.000 2.118 30 I HA -0.341 3.823 4.170 -0.011 0.000 0.241 30 I C 2.088 177.984 176.117 -0.369 0.000 1.070 30 I CA 1.137 62.038 61.300 -0.665 0.000 1.327 30 I CB -0.424 37.017 38.000 -0.931 0.000 1.034 30 I HN 0.158 nan 8.210 nan 0.000 0.405 31 N N 1.003 119.536 118.700 -0.278 0.000 2.166 31 N HA -0.162 4.571 4.740 -0.011 0.000 0.186 31 N C 1.497 176.933 175.510 -0.123 0.000 1.019 31 N CA 1.156 54.091 53.050 -0.193 0.000 0.856 31 N CB -0.662 37.728 38.487 -0.162 0.000 0.993 31 N HN 0.442 nan 8.380 nan 0.000 0.426 32 N N 0.656 119.302 118.700 -0.090 0.000 2.149 32 N HA -0.094 4.639 4.740 -0.011 0.000 0.188 32 N C 1.520 177.023 175.510 -0.011 0.000 1.019 32 N CA 1.242 54.267 53.050 -0.041 0.000 0.857 32 N CB -0.419 38.057 38.487 -0.019 0.000 0.997 32 N HN 0.270 nan 8.380 nan 0.000 0.426 33 T N 1.732 116.299 114.554 0.022 0.000 2.812 33 T HA 0.101 4.444 4.350 -0.011 0.000 0.264 33 T C 2.131 176.849 174.700 0.030 0.000 1.042 33 T CA 0.413 62.570 62.100 0.095 0.000 1.140 33 T CB 0.001 69.030 68.868 0.269 0.000 0.870 33 T HN 0.169 nan 8.240 nan 0.000 0.445 34 I N 1.449 121.980 120.570 -0.064 0.000 2.286 34 I HA -0.146 4.017 4.170 -0.011 0.000 0.248 34 I C 2.018 178.039 176.117 -0.160 0.000 1.115 34 I CA 1.102 62.264 61.300 -0.229 0.000 1.392 34 I CB -0.348 37.422 38.000 -0.383 0.000 1.065 34 I HN 0.167 nan 8.210 nan 0.000 0.418 35 D N 1.126 121.463 120.400 -0.106 0.000 2.269 35 D HA -0.055 4.579 4.640 -0.011 0.000 0.208 35 D C 2.181 178.452 176.300 -0.049 0.000 0.963 35 D CA 1.133 55.086 54.000 -0.078 0.000 0.864 35 D CB 0.135 40.896 40.800 -0.064 0.000 0.936 35 D HN 0.346 nan 8.370 nan 0.000 0.505 36 A N 0.640 123.445 122.820 -0.026 0.000 1.970 36 A HA -0.029 4.285 4.320 -0.011 0.000 0.216 36 A C 2.273 179.863 177.584 0.010 0.000 1.170 36 A CA 0.384 52.419 52.037 -0.002 0.000 0.645 36 A CB -0.340 18.682 19.000 0.037 0.000 0.816 36 A HN 0.124 nan 8.150 nan 0.000 0.447 37 I N 0.435 121.023 120.570 0.030 0.000 2.163 37 I HA -0.265 3.898 4.170 -0.011 0.000 0.240 37 I C 2.584 178.752 176.117 0.084 0.000 1.081 37 I CA 1.760 63.121 61.300 0.103 0.000 1.353 37 I CB -0.595 37.452 38.000 0.079 0.000 1.054 37 I HN 0.581 nan 8.210 nan 0.000 0.407 38 E N 0.935 121.130 120.200 -0.009 0.000 2.204 38 E HA -0.240 4.103 4.350 -0.011 0.000 0.195 38 E C 1.076 177.679 176.600 0.005 0.000 0.990 38 E CA 1.489 57.892 56.400 0.006 0.000 0.821 38 E CB -0.373 29.302 29.700 -0.042 0.000 0.750 38 E HN 0.427 nan 8.360 nan 0.000 0.477 39 D N 0.905 121.288 120.400 -0.028 0.000 2.347 39 D HA 0.009 4.643 4.640 -0.011 0.000 0.215 39 D C -0.075 176.155 176.300 -0.117 0.000 0.976 39 D CA 0.503 54.470 54.000 -0.055 0.000 0.884 39 D CB 0.064 40.831 40.800 -0.055 0.000 0.915 39 D HN 0.132 nan 8.370 nan 0.000 0.526 40 K N -0.560 119.742 120.400 -0.163 0.000 3.230 40 K HA -0.181 4.133 4.320 -0.011 0.000 0.285 40 K C -0.217 175.845 176.600 -0.897 0.000 1.196 40 K CA 0.189 56.156 56.287 -0.535 0.000 0.838 40 K CB -1.780 30.540 32.500 -0.300 0.000 1.262 40 K HN 0.087 nan 8.250 nan 0.000 0.492 41 N N 1.018 119.453 118.700 -0.443 0.000 3.188 41 N HA 0.134 4.867 4.740 -0.011 0.000 0.279 41 N C 0.544 175.964 175.510 -0.151 0.000 1.213 41 N CA -0.161 52.723 53.050 -0.276 0.000 1.138 41 N CB -0.157 38.273 38.487 -0.095 0.000 1.417 41 N HN 0.161 nan 8.380 nan 0.000 0.526 42 F N 0.890 120.909 119.950 0.114 0.000 2.161 42 F HA -0.158 4.365 4.527 -0.007 0.000 0.300 42 F C 2.142 177.998 175.800 0.094 0.000 1.089 42 F CA 0.646 58.711 58.000 0.108 0.000 1.282 42 F CB 0.110 39.147 39.000 0.063 0.000 1.010 42 F HN 0.219 nan 8.300 nan 0.000 0.485 43 K N 0.250 120.781 120.400 0.219 0.000 2.283 43 K HA -0.173 4.140 4.320 -0.011 0.000 0.202 43 K C 1.967 178.668 176.600 0.168 0.000 1.048 43 K CA 0.868 57.258 56.287 0.172 0.000 0.948 43 K CB -0.238 32.330 32.500 0.114 0.000 0.742 43 K HN 0.147 nan 8.250 nan 0.000 0.458 44 Q N -0.507 119.370 119.800 0.128 0.000 2.165 44 Q HA 0.040 4.373 4.340 -0.011 0.000 0.197 44 Q C 1.689 177.771 176.000 0.137 0.000 0.952 44 Q CA 1.089 56.954 55.803 0.105 0.000 0.848 44 Q CB -0.006 28.770 28.738 0.063 0.000 0.931 44 Q HN 0.056 nan 8.270 nan 0.000 0.470 45 V N 0.793 120.816 119.914 0.181 0.000 2.392 45 V HA -0.262 3.851 4.120 -0.011 0.000 0.249 45 V C 2.019 178.245 176.094 0.221 0.000 1.059 45 V CA 2.031 64.471 62.300 0.233 0.000 1.051 45 V CB -0.858 31.170 31.823 0.342 0.000 0.658 45 V HN 0.432 nan 8.190 nan 0.000 0.455 46 Y N 1.386 121.721 120.300 0.059 0.000 2.145 46 Y HA -0.202 4.341 4.550 -0.012 0.000 0.286 46 Y C 2.468 178.369 175.900 0.003 0.000 1.145 46 Y CA 1.702 59.784 58.100 -0.030 0.000 1.148 46 Y CB -0.313 38.110 38.460 -0.062 0.000 0.981 46 Y HN 0.191 nan 8.280 nan 0.000 0.507 47 K N -0.430 119.947 120.400 -0.038 0.000 2.147 47 K HA -0.145 4.169 4.320 -0.011 0.000 0.205 47 K C 1.110 177.672 176.600 -0.064 0.000 1.049 47 K CA 1.445 57.667 56.287 -0.107 0.000 0.936 47 K CB -0.138 32.366 32.500 0.007 0.000 0.722 47 K HN 0.272 nan 8.250 nan 0.000 0.446 48 D N 0.582 120.994 120.400 0.021 0.000 2.336 48 D HA 0.028 4.662 4.640 -0.011 0.000 0.229 48 D C -0.044 176.310 176.300 0.089 0.000 1.061 48 D CA 0.422 54.470 54.000 0.081 0.000 0.875 48 D CB 0.244 41.128 40.800 0.140 0.000 0.904 48 D HN -0.041 nan 8.370 nan 0.000 0.525 49 S N -0.185 115.518 115.700 0.006 0.000 2.646 49 S HA 0.373 4.836 4.470 -0.011 0.000 0.276 49 S C 0.568 175.163 174.600 -0.008 0.000 1.222 49 S CA -0.861 57.352 58.200 0.021 0.000 1.014 49 S CB 1.605 64.810 63.200 0.007 0.000 0.991 49 S HN 0.237 nan 8.310 nan 0.000 0.533 50 S N 0.970 116.695 115.700 0.040 0.000 2.606 50 S HA 0.101 4.564 4.470 -0.011 0.000 0.257 50 S C 0.764 175.388 174.600 0.040 0.000 1.327 50 S CA -0.268 57.968 58.200 0.059 0.000 0.984 50 S CB -0.100 63.150 63.200 0.084 0.000 0.941 50 S HN 0.763 nan 8.310 nan 0.000 0.576 51 Y N 0.883 121.165 120.300 -0.030 0.000 2.184 51 Y HA -0.015 4.528 4.550 -0.011 0.000 0.290 51 Y C 2.066 177.960 175.900 -0.010 0.000 1.129 51 Y CA 1.529 59.608 58.100 -0.035 0.000 1.144 51 Y CB -0.444 37.998 38.460 -0.029 0.000 0.995 51 Y HN 0.654 nan 8.280 nan 0.000 0.513 52 I N 0.410 121.039 120.570 0.097 0.000 2.286 52 I HA -0.259 3.905 4.170 -0.011 0.000 0.248 52 I C 2.541 178.637 176.117 -0.035 0.000 1.115 52 I CA 2.037 63.352 61.300 0.024 0.000 1.392 52 I CB -0.748 37.321 38.000 0.115 0.000 1.065 52 I HN 0.435 nan 8.210 nan 0.000 0.418 53 S N -0.299 115.406 115.700 0.009 0.000 2.395 53 S HA -0.125 4.339 4.470 -0.011 0.000 0.225 53 S C 2.053 176.651 174.600 -0.003 0.000 1.027 53 S CA 0.700 58.934 58.200 0.057 0.000 0.965 53 S CB -0.603 62.680 63.200 0.138 0.000 0.812 53 S HN 0.455 nan 8.310 nan 0.000 0.482 54 K N 1.596 121.947 120.400 -0.082 0.000 2.148 54 K HA -0.018 4.296 4.320 -0.011 0.000 0.204 54 K C 2.569 179.117 176.600 -0.087 0.000 1.050 54 K CA 1.438 57.676 56.287 -0.081 0.000 0.942 54 K CB -0.285 32.065 32.500 -0.251 0.000 0.724 54 K HN 0.651 nan 8.250 nan 0.000 0.446 55 S N 0.443 116.008 115.700 -0.226 0.000 2.461 55 S HA -0.105 4.358 4.470 -0.011 0.000 0.228 55 S C 1.509 176.036 174.600 -0.121 0.000 1.005 55 S CA 1.209 59.267 58.200 -0.237 0.000 0.942 55 S CB 0.058 62.975 63.200 -0.471 0.000 0.776 55 S HN 0.191 nan 8.310 nan 0.000 0.514 56 D N 1.058 121.412 120.400 -0.077 0.000 2.348 56 D HA 0.161 4.795 4.640 -0.011 0.000 0.211 56 D C 1.574 177.882 176.300 0.013 0.000 0.998 56 D CA 0.498 54.490 54.000 -0.013 0.000 0.873 56 D CB 0.074 40.890 40.800 0.028 0.000 0.925 56 D HN 0.361 nan 8.370 nan 0.000 0.524 57 N N -0.752 117.930 118.700 -0.031 0.000 2.474 57 N HA 0.216 4.949 4.740 -0.011 0.000 0.224 57 N C 0.669 176.089 175.510 -0.150 0.000 1.092 57 N CA 0.853 53.860 53.050 -0.071 0.000 0.844 57 N CB 1.274 39.639 38.487 -0.204 0.000 1.381 57 N HN 0.174 nan 8.380 nan 0.000 0.458 58 G N 1.738 110.447 108.800 -0.152 0.000 2.699 58 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.686 58 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.686 58 G C 0.245 174.907 174.900 -0.396 0.000 1.301 58 G CA 0.125 45.114 45.100 -0.186 0.000 0.816 58 G HN 0.240 nan 8.290 nan 0.000 0.595 59 E N -0.703 119.171 120.200 -0.544 0.000 2.076 59 E HA 0.003 4.346 4.350 -0.011 0.000 0.190 59 E C 2.612 178.880 176.600 -0.553 0.000 0.979 59 E CA 1.490 57.327 56.400 -0.938 0.000 0.807 59 E CB -0.071 29.098 29.700 -0.886 0.000 0.761 59 E HN 0.491 nan 8.360 nan 0.000 0.454 60 V N 1.313 121.018 119.914 -0.348 0.000 2.332 60 V HA -0.262 3.852 4.120 -0.011 0.000 0.248 60 V C 2.422 178.367 176.094 -0.248 0.000 1.055 60 V CA 2.273 64.427 62.300 -0.244 0.000 1.038 60 V CB -0.588 31.138 31.823 -0.161 0.000 0.651 60 V HN 0.350 nan 8.190 nan 0.000 0.450 61 E N 0.116 120.163 120.200 -0.256 0.000 2.072 61 E HA -0.192 4.151 4.350 -0.011 0.000 0.191 61 E C 2.047 178.444 176.600 -0.338 0.000 0.985 61 E CA 1.643 57.913 56.400 -0.217 0.000 0.801 61 E CB -0.287 29.323 29.700 -0.150 0.000 0.750 61 E HN 0.585 nan 8.360 nan 0.000 0.452 62 M N -0.491 118.768 119.600 -0.568 0.000 2.419 62 M HA 0.012 4.485 4.480 -0.011 0.000 0.264 62 M C 1.758 177.836 176.300 -0.370 0.000 1.082 62 M CA 1.666 56.534 55.300 -0.720 0.000 1.119 62 M CB 0.256 32.207 32.600 -1.083 0.000 1.398 62 M HN 0.280 nan 8.290 nan 0.000 0.453 63 T N -3.736 110.609 114.554 -0.349 0.000 3.028 63 T HA 0.191 4.535 4.350 -0.011 0.000 0.250 63 T C 1.537 176.054 174.700 -0.304 0.000 0.979 63 T CA -0.087 61.879 62.100 -0.222 0.000 1.004 63 T CB 0.025 68.837 68.868 -0.092 0.000 1.120 63 T HN 0.230 nan 8.240 nan 0.000 0.482 64 E N 1.116 121.164 120.200 -0.253 0.000 2.086 64 E HA 0.115 4.458 4.350 -0.011 0.000 0.190 64 E C 2.428 178.888 176.600 -0.232 0.000 0.975 64 E CA 0.321 56.605 56.400 -0.193 0.000 0.813 64 E CB -0.009 29.609 29.700 -0.137 0.000 0.768 64 E HN 0.335 nan 8.360 nan 0.000 0.457 65 R N 0.852 121.211 120.500 -0.236 0.000 2.091 65 R HA -0.102 4.232 4.340 -0.011 0.000 0.238 65 R C -0.735 175.379 176.300 -0.311 0.000 1.136 65 R CA 1.327 57.308 56.100 -0.198 0.000 0.959 65 R CB -0.744 29.485 30.300 -0.117 0.000 0.856 65 R HN 0.061 nan 8.270 nan 0.000 0.437 66 P HA -0.135 nan 4.420 nan 0.000 0.219 66 P C 0.893 177.724 177.300 -0.782 0.000 1.146 66 P CA 1.243 63.809 63.100 -0.889 0.000 0.808 66 P CB 0.007 30.862 31.700 -1.408 0.000 0.779 67 I N -0.804 119.474 120.570 -0.486 0.000 2.233 67 I HA -0.220 3.944 4.170 -0.011 0.000 0.243 67 I C 2.140 178.246 176.117 -0.018 0.000 1.093 67 I CA 1.478 62.722 61.300 -0.093 0.000 1.380 67 I CB -0.462 37.539 38.000 0.002 0.000 1.067 67 I HN -0.063 nan 8.210 nan 0.000 0.413 68 K N 1.134 121.491 120.400 -0.072 0.000 2.002 68 K HA -0.128 4.185 4.320 -0.011 0.000 0.209 68 K C 2.072 178.678 176.600 0.011 0.000 1.048 68 K CA 1.513 57.788 56.287 -0.018 0.000 0.930 68 K CB -0.255 32.224 32.500 -0.036 0.000 0.714 68 K HN 0.233 nan 8.250 nan 0.000 0.438 69 I N 0.156 120.702 120.570 -0.040 0.000 2.208 69 I HA -0.317 3.847 4.170 -0.011 0.000 0.245 69 I C 2.206 178.426 176.117 0.173 0.000 1.097 69 I CA 1.606 62.916 61.300 0.016 0.000 1.363 69 I CB -0.480 37.485 38.000 -0.058 0.000 1.051 69 I HN 0.242 nan 8.210 nan 0.000 0.413 70 Y N 0.486 120.815 120.300 0.048 0.000 2.242 70 Y HA -0.265 4.279 4.550 -0.011 0.000 0.291 70 Y C 2.582 178.535 175.900 0.089 0.000 1.137 70 Y CA 1.086 59.240 58.100 0.090 0.000 1.181 70 Y CB -0.282 38.270 38.460 0.153 0.000 0.989 70 Y HN 0.293 nan 8.280 nan 0.000 0.527 71 N N 0.018 118.861 118.700 0.239 0.000 2.244 71 N HA -0.185 4.548 4.740 -0.011 0.000 0.183 71 N C 1.928 177.519 175.510 0.134 0.000 1.016 71 N CA 1.194 54.339 53.050 0.159 0.000 0.866 71 N CB -0.208 38.350 38.487 0.118 0.000 0.980 71 N HN 0.057 nan 8.380 nan 0.000 0.430 72 S N -0.461 115.316 115.700 0.128 0.000 2.382 72 S HA 0.008 4.471 4.470 -0.011 0.000 0.228 72 S C 1.618 176.318 174.600 0.167 0.000 1.027 72 S CA 0.855 59.123 58.200 0.113 0.000 0.991 72 S CB -0.268 62.974 63.200 0.070 0.000 0.823 72 S HN 0.411 nan 8.310 nan 0.000 0.469 73 L N 0.581 121.911 121.223 0.179 0.000 2.529 73 L HA 0.297 4.631 4.340 -0.011 0.000 0.223 73 L C 1.471 178.470 176.870 0.215 0.000 1.113 73 L CA 0.314 55.294 54.840 0.234 0.000 0.861 73 L CB -0.503 41.653 42.059 0.162 0.000 1.012 73 L HN 0.527 nan 8.230 nan 0.000 0.461 74 G N 1.822 110.712 108.800 0.150 0.000 2.338 74 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.296 74 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.296 74 G C 0.290 175.223 174.900 0.056 0.000 1.040 74 G CA 0.322 45.475 45.100 0.090 0.000 1.004 74 G HN 0.280 nan 8.290 nan 0.000 0.509 75 V N -2.514 117.421 119.914 0.035 0.000 2.599 75 V HA 0.574 4.688 4.120 -0.011 0.000 0.300 75 V C 1.279 177.352 176.094 -0.036 0.000 1.034 75 V CA 0.555 62.824 62.300 -0.052 0.000 1.115 75 V CB 1.171 32.837 31.823 -0.263 0.000 0.934 75 V HN 0.274 nan 8.190 nan 0.000 0.485 76 K N 3.136 123.520 120.400 -0.028 0.000 2.107 76 K HA 0.267 4.581 4.320 -0.011 0.000 0.211 76 K C -0.026 176.562 176.600 -0.020 0.000 1.024 76 K CA 1.326 57.605 56.287 -0.013 0.000 0.953 76 K CB -0.057 32.441 32.500 -0.003 0.000 0.831 76 K HN 1.007 nan 8.250 nan 0.000 0.454 77 D N -0.775 119.615 120.400 -0.016 0.000 2.575 77 D HA 0.434 5.067 4.640 -0.011 0.000 0.236 77 D C -0.727 175.574 176.300 0.003 0.000 1.075 77 D CA -0.411 53.584 54.000 -0.008 0.000 0.860 77 D CB 2.145 42.947 40.800 0.003 0.000 1.475 77 D HN -0.058 nan 8.370 nan 0.000 0.474 78 I N 1.117 121.699 120.570 0.021 0.000 2.474 78 I HA 0.385 4.549 4.170 -0.011 0.000 0.294 78 I C -0.847 175.308 176.117 0.063 0.000 1.005 78 I CA -0.871 60.478 61.300 0.081 0.000 1.113 78 I CB 1.568 39.650 38.000 0.136 0.000 1.289 78 I HN 0.249 nan 8.210 nan 0.000 0.436 79 N N 6.389 125.141 118.700 0.087 0.000 2.577 79 N HA 0.438 5.171 4.740 -0.011 0.000 0.275 79 N C -1.016 174.517 175.510 0.039 0.000 1.091 79 N CA -0.348 52.726 53.050 0.040 0.000 0.843 79 N CB 1.551 40.059 38.487 0.036 0.000 1.295 79 N HN 0.416 nan 8.380 nan 0.000 0.530 80 I N 2.259 122.806 120.570 -0.039 0.000 2.291 80 I HA 0.187 4.351 4.170 -0.011 0.000 0.292 80 I C 0.286 176.382 176.117 -0.035 0.000 1.064 80 I CA -0.072 61.189 61.300 -0.064 0.000 1.269 80 I CB 0.321 38.194 38.000 -0.212 0.000 1.418 80 I HN 0.352 nan 8.210 nan 0.000 0.485 81 Q N 3.947 123.754 119.800 0.012 0.000 2.873 81 Q HA 0.341 4.674 4.340 -0.011 0.000 0.297 81 Q C -0.421 175.590 176.000 0.018 0.000 1.064 81 Q CA -0.998 54.808 55.803 0.004 0.000 0.816 81 Q CB 1.469 30.213 28.738 0.011 0.000 1.481 81 Q HN 0.449 nan 8.270 nan 0.000 0.488 82 D N 0.630 121.035 120.400 0.008 0.000 2.751 82 D HA -0.168 4.466 4.640 -0.011 0.000 0.233 82 D C -0.851 175.457 176.300 0.014 0.000 1.149 82 D CA 0.906 54.914 54.000 0.012 0.000 0.682 82 D CB -0.708 40.107 40.800 0.025 0.000 1.068 82 D HN 0.409 nan 8.370 nan 0.000 0.429 83 R N 0.724 121.221 120.500 -0.006 0.000 2.522 83 R HA 0.204 4.537 4.340 -0.011 0.000 0.284 83 R C 0.650 176.939 176.300 -0.018 0.000 1.032 83 R CA 0.527 56.618 56.100 -0.014 0.000 1.049 83 R CB 0.640 30.900 30.300 -0.067 0.000 0.956 83 R HN 0.054 nan 8.270 nan 0.000 0.422 84 K N 4.026 124.426 120.400 -0.001 0.000 2.664 84 K HA 0.318 4.632 4.320 -0.011 0.000 0.234 84 K C -0.515 176.076 176.600 -0.016 0.000 0.980 84 K CA -0.284 55.997 56.287 -0.010 0.000 0.996 84 K CB 1.339 33.844 32.500 0.008 0.000 1.190 84 K HN 0.410 nan 8.250 nan 0.000 0.479 85 I N 2.707 123.241 120.570 -0.059 0.000 2.519 85 I HA 0.232 4.395 4.170 -0.011 0.000 0.287 85 I C 0.248 176.321 176.117 -0.073 0.000 1.047 85 I CA -0.114 61.132 61.300 -0.091 0.000 1.381 85 I CB 0.742 38.634 38.000 -0.179 0.000 1.417 85 I HN 0.384 nan 8.210 nan 0.000 0.540 86 K N 4.796 125.161 120.400 -0.059 0.000 2.469 86 K HA 0.525 4.839 4.320 -0.011 0.000 0.268 86 K C -1.339 175.239 176.600 -0.037 0.000 1.027 86 K CA -1.145 55.120 56.287 -0.037 0.000 0.893 86 K CB 2.525 35.025 32.500 -0.000 0.000 1.460 86 K HN 0.487 nan 8.250 nan 0.000 0.449 87 K N 0.032 120.428 120.400 -0.007 0.000 2.323 87 K HA 0.387 4.701 4.320 -0.011 0.000 0.259 87 K C -0.180 176.453 176.600 0.056 0.000 0.947 87 K CA -0.740 55.562 56.287 0.026 0.000 0.819 87 K CB 1.760 34.276 32.500 0.026 0.000 1.109 87 K HN 0.216 nan 8.250 nan 0.000 0.429 88 V N 0.611 120.578 119.914 0.089 0.000 3.379 88 V HA -0.012 4.102 4.120 -0.011 0.000 0.249 88 V C 0.652 176.799 176.094 0.089 0.000 1.184 88 V CA 1.102 63.452 62.300 0.084 0.000 1.106 88 V CB 0.234 32.113 31.823 0.093 0.000 0.826 88 V HN 1.017 nan 8.190 nan 0.000 0.465 89 S N -1.056 114.715 115.700 0.118 0.000 3.003 89 S HA 0.369 4.833 4.470 -0.011 0.000 0.313 89 S C 0.238 174.919 174.600 0.135 0.000 1.230 89 S CA -0.550 57.713 58.200 0.106 0.000 0.977 89 S CB 1.507 64.763 63.200 0.094 0.000 1.340 89 S HN -0.003 nan 8.310 nan 0.000 0.608 90 K N 0.332 120.795 120.400 0.105 0.000 2.243 90 K HA 0.240 4.554 4.320 -0.011 0.000 0.201 90 K C 0.052 176.713 176.600 0.103 0.000 1.051 90 K CA 0.981 57.329 56.287 0.102 0.000 0.970 90 K CB -0.250 32.279 32.500 0.049 0.000 0.755 90 K HN 0.499 nan 8.250 nan 0.000 0.465 91 N N 0.405 119.146 118.700 0.068 0.000 2.305 91 N HA 0.117 4.850 4.740 -0.011 0.000 0.248 91 N C -1.470 174.088 175.510 0.081 0.000 1.290 91 N CA -0.054 52.945 53.050 -0.085 0.000 0.873 91 N CB 0.968 39.367 38.487 -0.146 0.000 1.261 91 N HN -0.103 nan 8.380 nan 0.000 0.504 92 K N 0.472 121.068 120.400 0.327 0.000 2.553 92 K HA 0.424 4.737 4.320 -0.011 0.000 0.250 92 K C -0.965 175.870 176.600 0.391 0.000 0.953 92 K CA -0.573 55.945 56.287 0.386 0.000 0.800 92 K CB 2.447 35.072 32.500 0.208 0.000 1.243 92 K HN -0.124 nan 8.250 nan 0.000 0.435 93 K N 1.830 122.472 120.400 0.404 0.000 2.435 93 K HA 0.448 4.762 4.320 -0.011 0.000 0.251 93 K C -1.017 175.711 176.600 0.214 0.000 0.954 93 K CA -1.021 55.375 56.287 0.182 0.000 0.820 93 K CB 3.023 35.461 32.500 -0.104 0.000 1.292 93 K HN 0.431 nan 8.250 nan 0.000 0.436 94 R N 1.628 122.212 120.500 0.139 0.000 2.562 94 R HA 0.465 4.798 4.340 -0.011 0.000 0.298 94 R C -1.484 174.902 176.300 0.144 0.000 0.961 94 R CA -0.543 55.655 56.100 0.164 0.000 0.881 94 R CB 1.450 31.817 30.300 0.111 0.000 1.159 94 R HN 0.331 nan 8.270 nan 0.000 0.450 95 V N 4.325 124.379 119.914 0.233 0.000 2.409 95 V HA 0.288 4.401 4.120 -0.011 0.000 0.291 95 V C -0.606 175.638 176.094 0.250 0.000 1.020 95 V CA -0.742 61.685 62.300 0.211 0.000 0.848 95 V CB 1.686 33.667 31.823 0.264 0.000 0.990 95 V HN 0.809 nan 8.190 nan 0.000 0.430 96 D N 3.560 124.051 120.400 0.153 0.000 2.168 96 D HA 0.818 5.452 4.640 -0.011 0.000 0.246 96 D C -0.099 176.288 176.300 0.145 0.000 1.050 96 D CA 0.206 54.287 54.000 0.136 0.000 0.857 96 D CB 2.513 43.358 40.800 0.075 0.000 1.169 96 D HN 0.767 nan 8.370 nan 0.000 0.453 97 A N 2.095 125.018 122.820 0.173 0.000 2.536 97 A HA 0.414 4.727 4.320 -0.011 0.000 0.293 97 A C -1.577 176.097 177.584 0.150 0.000 1.119 97 A CA -0.699 51.433 52.037 0.159 0.000 0.654 97 A CB 1.578 20.700 19.000 0.203 0.000 1.291 97 A HN 0.326 nan 8.150 nan 0.000 0.439 98 Q N 0.940 120.817 119.800 0.129 0.000 2.372 98 Q HA 0.263 4.597 4.340 -0.011 0.000 0.259 98 Q C -1.747 174.371 176.000 0.196 0.000 0.993 98 Q CA 0.088 55.970 55.803 0.131 0.000 0.854 98 Q CB 1.399 30.188 28.738 0.085 0.000 1.231 98 Q HN 0.675 nan 8.270 nan 0.000 0.462 99 Y N 3.103 123.450 120.300 0.079 0.000 2.594 99 Y HA 0.216 4.761 4.550 -0.008 0.000 0.342 99 Y C -0.330 175.600 175.900 0.049 0.000 1.010 99 Y CA -0.582 57.574 58.100 0.093 0.000 1.270 99 Y CB 0.608 39.121 38.460 0.089 0.000 1.125 99 Y HN 0.290 nan 8.280 nan 0.000 0.513 100 K N 7.219 127.820 120.400 0.334 0.000 2.213 100 K HA 0.511 4.825 4.320 -0.011 0.000 0.270 100 K C -1.107 175.594 176.600 0.169 0.000 1.002 100 K CA -0.407 55.984 56.287 0.175 0.000 0.868 100 K CB 1.846 34.410 32.500 0.108 0.000 1.093 100 K HN 0.581 nan 8.250 nan 0.000 0.454 101 I N 2.629 123.242 120.570 0.072 0.000 2.465 101 I HA 0.301 4.465 4.170 -0.011 0.000 0.291 101 I C -0.421 175.702 176.117 0.011 0.000 1.014 101 I CA -0.971 60.344 61.300 0.024 0.000 1.093 101 I CB 1.930 39.894 38.000 -0.061 0.000 1.267 101 I HN 0.327 nan 8.210 nan 0.000 0.431 102 K N 4.380 124.782 120.400 0.004 0.000 2.213 102 K HA 0.574 4.888 4.320 -0.011 0.000 0.270 102 K C -0.371 176.235 176.600 0.011 0.000 1.002 102 K CA -0.467 55.829 56.287 0.014 0.000 0.868 102 K CB 1.929 34.437 32.500 0.014 0.000 1.093 102 K HN 0.766 nan 8.250 nan 0.000 0.454 103 T N -1.418 113.162 114.554 0.043 0.000 2.901 103 T HA 0.243 4.586 4.350 -0.011 0.000 0.293 103 T C 0.721 175.456 174.700 0.059 0.000 1.084 103 T CA -0.973 61.169 62.100 0.070 0.000 1.008 103 T CB 1.112 70.062 68.868 0.137 0.000 1.170 103 T HN 0.335 nan 8.240 nan 0.000 0.509 104 N N -0.106 118.601 118.700 0.012 0.000 2.272 104 N HA -0.079 4.654 4.740 -0.011 0.000 0.185 104 N C 0.768 176.138 175.510 -0.232 0.000 1.014 104 N CA 1.311 54.271 53.050 -0.150 0.000 0.870 104 N CB -0.400 37.911 38.487 -0.294 0.000 0.975 104 N HN 0.661 nan 8.380 nan 0.000 0.433 105 Y N 0.132 120.411 120.300 -0.035 0.000 2.466 105 Y HA 0.316 4.859 4.550 -0.012 0.000 0.272 105 Y C 1.722 177.724 175.900 0.171 0.000 1.169 105 Y CA 0.187 58.287 58.100 0.001 0.000 1.285 105 Y CB 0.158 38.604 38.460 -0.023 0.000 1.078 105 Y HN 0.031 nan 8.280 nan 0.000 0.523 106 G N -0.060 108.864 108.800 0.206 0.000 2.331 106 G HA2 -0.158 3.796 3.960 -0.011 0.000 0.479 106 G HA3 -0.158 3.796 3.960 -0.011 0.000 0.479 106 G C -1.468 173.498 174.900 0.111 0.000 1.262 106 G CA -1.179 44.015 45.100 0.156 0.000 1.029 106 G HN 0.039 nan 8.290 nan 0.000 0.487 107 N N -0.337 118.410 118.700 0.079 0.000 2.417 107 N HA 0.666 5.399 4.740 -0.011 0.000 0.300 107 N C -0.402 175.131 175.510 0.039 0.000 1.102 107 N CA -0.394 52.687 53.050 0.053 0.000 0.886 107 N CB 1.772 40.284 38.487 0.041 0.000 1.203 107 N HN 0.545 nan 8.380 nan 0.000 0.496 108 I N 0.825 121.407 120.570 0.019 0.000 2.362 108 I HA 0.164 4.328 4.170 -0.011 0.000 0.289 108 I C -0.422 175.694 176.117 -0.001 0.000 0.994 108 I CA -0.489 60.806 61.300 -0.008 0.000 1.158 108 I CB 1.304 39.274 38.000 -0.050 0.000 1.315 108 I HN 0.290 nan 8.210 nan 0.000 0.451 109 D N 7.433 127.834 120.400 0.001 0.000 2.378 109 D HA 0.380 5.014 4.640 -0.011 0.000 0.265 109 D C -0.574 175.730 176.300 0.007 0.000 1.229 109 D CA -0.342 53.671 54.000 0.022 0.000 0.914 109 D CB 0.756 41.572 40.800 0.027 0.000 1.140 109 D HN 0.413 nan 8.370 nan 0.000 0.516 110 R N 1.830 122.332 120.500 0.003 0.000 2.888 110 R HA 0.535 4.868 4.340 -0.011 0.000 0.266 110 R C -0.619 175.693 176.300 0.020 0.000 1.020 110 R CA -1.048 55.039 56.100 -0.021 0.000 0.963 110 R CB 1.100 31.342 30.300 -0.097 0.000 1.197 110 R HN 0.124 nan 8.270 nan 0.000 0.481 111 N N 0.694 119.392 118.700 -0.002 0.000 2.408 111 N HA 0.196 4.930 4.740 -0.011 0.000 0.257 111 N C -0.140 175.363 175.510 -0.012 0.000 1.064 111 N CA -0.420 52.641 53.050 0.018 0.000 0.952 111 N CB 1.227 39.720 38.487 0.009 0.000 1.093 111 N HN 0.322 nan 8.380 nan 0.000 0.490 112 V N 0.530 120.450 119.914 0.011 0.000 3.503 112 V HA 0.583 4.696 4.120 -0.011 0.000 0.294 112 V C -0.053 175.959 176.094 -0.136 0.000 1.102 112 V CA -0.809 61.425 62.300 -0.110 0.000 0.979 112 V CB 1.182 32.890 31.823 -0.192 0.000 1.240 112 V HN 0.634 nan 8.190 nan 0.000 0.444 113 Q N -0.197 119.413 119.800 -0.317 0.000 2.444 113 Q HA 0.457 4.791 4.340 -0.011 0.000 0.239 113 Q C -2.233 173.605 176.000 -0.269 0.000 0.853 113 Q CA -0.315 55.392 55.803 -0.160 0.000 0.856 113 Q CB 1.399 30.089 28.738 -0.079 0.000 1.413 113 Q HN 0.703 nan 8.270 nan 0.000 0.437 114 F N 1.647 121.619 119.950 0.037 0.000 2.385 114 F HA 0.513 5.036 4.527 -0.007 0.000 0.336 114 F C 0.661 176.479 175.800 0.031 0.000 1.100 114 F CA -0.499 57.502 58.000 0.000 0.000 1.116 114 F CB 1.058 40.117 39.000 0.098 0.000 1.166 114 F HN 0.345 nan 8.300 nan 0.000 0.511 115 N N 2.264 120.988 118.700 0.040 0.000 2.284 115 N HA 0.473 5.207 4.740 -0.011 0.000 0.300 115 N C -1.514 173.929 175.510 -0.111 0.000 1.047 115 N CA -0.430 52.664 53.050 0.073 0.000 0.821 115 N CB 1.999 40.514 38.487 0.047 0.000 1.337 115 N HN 0.320 nan 8.380 nan 0.000 0.482 116 F N 0.297 120.375 119.950 0.213 0.000 2.561 116 F HA 0.583 5.104 4.527 -0.009 0.000 0.321 116 F C 0.363 176.398 175.800 0.392 0.000 1.065 116 F CA -0.930 57.252 58.000 0.302 0.000 0.934 116 F CB 1.753 40.943 39.000 0.316 0.000 1.215 116 F HN 0.098 nan 8.300 nan 0.000 0.471 117 V N -0.619 119.600 119.914 0.507 0.000 3.007 117 V HA 0.587 4.701 4.120 -0.011 0.000 0.311 117 V C -1.030 175.027 176.094 -0.062 0.000 1.120 117 V CA -1.251 61.187 62.300 0.232 0.000 0.980 117 V CB 1.833 33.726 31.823 0.116 0.000 1.033 117 V HN 0.749 nan 8.190 nan 0.000 0.429 118 K N 2.235 122.356 120.400 -0.465 0.000 2.258 118 K HA 0.403 4.717 4.320 -0.011 0.000 0.284 118 K C 0.042 176.451 176.600 -0.318 0.000 1.051 118 K CA -0.423 55.429 56.287 -0.725 0.000 0.923 118 K CB 0.947 32.914 32.500 -0.888 0.000 1.046 118 K HN 0.888 nan 8.250 nan 0.000 0.474 119 E N 2.082 122.137 120.200 -0.241 0.000 3.536 119 E HA -0.031 4.312 4.350 -0.011 0.000 0.381 119 E C 0.299 176.822 176.600 -0.128 0.000 0.471 119 E CA 0.290 56.614 56.400 -0.127 0.000 2.090 119 E CB -0.214 29.450 29.700 -0.060 0.000 2.208 119 E HN 0.763 nan 8.360 nan 0.000 0.475 120 D N -0.813 119.531 120.400 -0.093 0.000 2.352 120 D HA 0.219 4.853 4.640 -0.011 0.000 0.236 120 D C 0.932 177.184 176.300 -0.081 0.000 1.148 120 D CA 0.674 54.626 54.000 -0.081 0.000 0.844 120 D CB 0.348 41.112 40.800 -0.060 0.000 0.933 120 D HN 0.471 nan 8.370 nan 0.000 0.507 121 G N -0.207 108.523 108.800 -0.116 0.000 4.220 121 G HA2 -0.119 3.834 3.960 -0.011 0.000 0.197 121 G HA3 -0.119 3.834 3.960 -0.011 0.000 0.197 121 G C 0.271 175.088 174.900 -0.137 0.000 1.518 121 G CA -0.072 44.965 45.100 -0.105 0.000 0.955 121 G HN 0.350 nan 8.290 nan 0.000 0.353 122 M N -0.573 118.974 119.600 -0.089 0.000 2.363 122 M HA 0.759 5.232 4.480 -0.011 0.000 0.280 122 M C -0.661 175.572 176.300 -0.111 0.000 1.182 122 M CA -0.789 54.497 55.300 -0.024 0.000 0.974 122 M CB 0.881 33.524 32.600 0.071 0.000 1.452 122 M HN 0.123 nan 8.290 nan 0.000 0.507 123 W N 1.478 122.813 121.300 0.059 0.000 2.361 123 W HA 0.480 5.134 4.660 -0.009 0.000 0.309 123 W C -0.276 176.364 176.519 0.201 0.000 1.122 123 W CA -0.282 57.136 57.345 0.122 0.000 1.208 123 W CB 0.687 30.196 29.460 0.081 0.000 1.246 123 W HN 0.343 nan 8.180 nan 0.000 0.490 124 K N 3.340 123.975 120.400 0.391 0.000 2.208 124 K HA 0.468 4.781 4.320 -0.011 0.000 0.247 124 K C -0.743 176.037 176.600 0.300 0.000 0.953 124 K CA -1.258 55.209 56.287 0.301 0.000 0.837 124 K CB 2.225 34.810 32.500 0.143 0.000 1.131 124 K HN 0.510 nan 8.250 nan 0.000 0.431 125 L N 2.112 123.410 121.223 0.125 0.000 2.319 125 L HA 0.076 4.410 4.340 -0.011 0.000 0.280 125 L C 0.079 176.906 176.870 -0.072 0.000 1.099 125 L CA -0.078 54.615 54.840 -0.245 0.000 0.828 125 L CB 0.565 42.544 42.059 -0.132 0.000 1.150 125 L HN 0.538 nan 8.230 nan 0.000 0.442 126 D N 5.567 125.887 120.400 -0.135 0.000 2.713 126 D HA -0.013 4.620 4.640 -0.011 0.000 0.229 126 D C -0.141 176.191 176.300 0.053 0.000 1.136 126 D CA -0.359 53.647 54.000 0.010 0.000 1.010 126 D CB -0.312 40.494 40.800 0.011 0.000 1.084 126 D HN 0.390 nan 8.370 nan 0.000 0.495 127 W N 3.130 124.387 121.300 -0.070 0.000 2.484 127 W HA -0.008 4.644 4.660 -0.012 0.000 0.337 127 W C 0.179 176.673 176.519 -0.043 0.000 1.214 127 W CA 0.370 57.690 57.345 -0.042 0.000 1.296 127 W CB 0.404 29.856 29.460 -0.014 0.000 1.174 127 W HN 0.329 nan 8.180 nan 0.000 0.564 128 D N 2.115 122.150 120.400 -0.608 0.000 2.592 128 D HA 0.127 4.761 4.640 -0.011 0.000 0.263 128 D C 0.083 175.577 176.300 -1.344 0.000 1.132 128 D CA -0.590 53.087 54.000 -0.538 0.000 0.996 128 D CB 0.472 41.126 40.800 -0.244 0.000 1.442 128 D HN 0.488 nan 8.370 nan 0.000 0.486 129 H N -0.838 117.809 119.070 -0.705 0.000 2.546 129 H HA 0.091 4.641 4.556 -0.010 0.000 0.277 129 H C 1.506 176.575 175.328 -0.432 0.000 1.004 129 H CA 1.358 57.061 56.048 -0.575 0.000 1.231 129 H CB 0.241 29.904 29.762 -0.165 0.000 1.382 129 H HN 0.294 nan 8.280 nan 0.000 0.580 130 S N -0.285 115.213 115.700 -0.336 0.000 2.607 130 S HA -0.024 4.439 4.470 -0.011 0.000 0.224 130 S C 1.730 176.192 174.600 -0.231 0.000 0.969 130 S CA 0.214 58.261 58.200 -0.254 0.000 0.927 130 S CB -0.237 62.807 63.200 -0.260 0.000 0.772 130 S HN 0.213 nan 8.310 nan 0.000 0.533 131 V N 1.157 120.853 119.914 -0.363 0.000 3.052 131 V HA 0.060 4.173 4.120 -0.011 0.000 0.254 131 V C 1.918 178.145 176.094 0.222 0.000 1.100 131 V CA 0.968 63.214 62.300 -0.090 0.000 1.112 131 V CB -0.357 31.213 31.823 -0.422 0.000 0.738 131 V HN 0.521 nan 8.190 nan 0.000 0.469 132 I N -0.528 120.059 120.570 0.028 0.000 2.270 132 I HA 0.063 4.227 4.170 -0.011 0.000 0.239 132 I C 0.511 176.688 176.117 0.100 0.000 1.080 132 I CA 1.108 62.477 61.300 0.114 0.000 1.383 132 I CB 0.241 38.236 38.000 -0.008 0.000 1.097 132 I HN 0.113 nan 8.210 nan 0.000 0.420 133 I N 0.965 121.502 120.570 -0.054 0.000 2.533 133 I HA 0.323 4.486 4.170 -0.011 0.000 0.290 133 I C -2.644 173.331 176.117 -0.236 0.000 1.056 133 I CA -2.521 58.670 61.300 -0.180 0.000 1.057 133 I CB 1.322 39.276 38.000 -0.077 0.000 1.240 133 I HN -0.285 nan 8.210 nan 0.000 0.423 134 P HA 0.218 nan 4.420 nan 0.000 0.264 134 P C 0.875 178.011 177.300 -0.274 0.000 1.229 134 P CA 0.798 63.743 63.100 -0.259 0.000 0.780 134 P CB 0.396 31.951 31.700 -0.241 0.000 0.808 135 G N 3.074 111.737 108.800 -0.229 0.000 2.278 135 G HA2 -0.243 3.711 3.960 -0.011 0.000 0.210 135 G HA3 -0.243 3.711 3.960 -0.011 0.000 0.210 135 G C 0.169 175.053 174.900 -0.027 0.000 1.000 135 G CA -0.164 44.791 45.100 -0.241 0.000 0.635 135 G HN 0.564 nan 8.290 nan 0.000 0.495 136 M N 1.828 121.397 119.600 -0.052 0.000 2.228 136 M HA 0.560 5.033 4.480 -0.011 0.000 0.351 136 M C 0.607 176.902 176.300 -0.009 0.000 1.233 136 M CA 0.319 55.615 55.300 -0.006 0.000 1.129 136 M CB 0.552 33.147 32.600 -0.008 0.000 1.604 136 M HN 0.423 nan 8.290 nan 0.000 0.457 137 Q N 2.671 122.455 119.800 -0.028 0.000 3.184 137 Q HA 0.484 4.817 4.340 -0.011 0.000 0.236 137 Q C -0.861 175.018 176.000 -0.201 0.000 1.038 137 Q CA -1.242 54.534 55.803 -0.044 0.000 0.857 137 Q CB 0.642 29.355 28.738 -0.041 0.000 1.957 137 Q HN 0.559 nan 8.270 nan 0.000 0.453 138 K N 0.786 121.066 120.400 -0.200 0.000 2.126 138 K HA 0.127 4.440 4.320 -0.011 0.000 0.257 138 K C -0.506 175.953 176.600 -0.235 0.000 1.007 138 K CA -0.139 55.932 56.287 -0.360 0.000 0.928 138 K CB 0.383 32.821 32.500 -0.104 0.000 1.013 138 K HN 0.615 nan 8.250 nan 0.000 0.473 139 D N 0.440 120.706 120.400 -0.224 0.000 2.800 139 D HA -0.166 4.468 4.640 -0.011 0.000 0.232 139 D C -0.582 175.647 176.300 -0.118 0.000 1.137 139 D CA 1.080 55.003 54.000 -0.128 0.000 0.718 139 D CB -0.567 40.184 40.800 -0.082 0.000 1.084 139 D HN 0.632 nan 8.370 nan 0.000 0.432 140 Q N -0.867 118.845 119.800 -0.146 0.000 2.587 140 Q HA 0.717 5.050 4.340 -0.011 0.000 0.293 140 Q C -0.205 175.751 176.000 -0.073 0.000 1.083 140 Q CA -0.802 54.935 55.803 -0.110 0.000 0.792 140 Q CB 2.392 31.064 28.738 -0.111 0.000 1.484 140 Q HN 0.189 nan 8.270 nan 0.000 0.446 141 S N -0.600 115.068 115.700 -0.054 0.000 2.596 141 S HA 0.601 5.064 4.470 -0.011 0.000 0.270 141 S C -1.085 173.528 174.600 0.021 0.000 1.155 141 S CA -0.818 57.392 58.200 0.016 0.000 0.827 141 S CB 0.948 64.210 63.200 0.103 0.000 1.130 141 S HN 0.442 nan 8.310 nan 0.000 0.467 142 I N 2.420 123.036 120.570 0.077 0.000 2.307 142 I HA 0.327 4.491 4.170 -0.011 0.000 0.289 142 I C 0.259 176.476 176.117 0.166 0.000 1.021 142 I CA -0.119 61.221 61.300 0.066 0.000 1.224 142 I CB -0.229 37.790 38.000 0.030 0.000 1.376 142 I HN 0.736 nan 8.210 nan 0.000 0.470 143 H N 6.474 125.512 119.070 -0.053 0.000 2.481 143 H HA 0.554 5.103 4.556 -0.011 0.000 0.339 143 H C -0.376 174.897 175.328 -0.092 0.000 1.131 143 H CA -0.716 55.295 56.048 -0.061 0.000 1.301 143 H CB 2.464 32.199 29.762 -0.045 0.000 1.476 143 H HN 0.416 nan 8.280 nan 0.000 0.529 144 I N 3.575 124.138 120.570 -0.012 0.000 2.495 144 I HA 0.092 4.255 4.170 -0.011 0.000 0.277 144 I C -0.606 175.488 176.117 -0.039 0.000 1.045 144 I CA -0.595 60.642 61.300 -0.106 0.000 1.135 144 I CB 1.072 38.916 38.000 -0.260 0.000 1.241 144 I HN 0.446 nan 8.210 nan 0.000 0.469 145 E N 3.795 124.008 120.200 0.021 0.000 2.242 145 E HA 0.290 4.634 4.350 -0.011 0.000 0.275 145 E C -0.686 175.962 176.600 0.080 0.000 1.002 145 E CA -0.701 55.721 56.400 0.037 0.000 0.841 145 E CB 1.793 31.521 29.700 0.046 0.000 1.109 145 E HN 0.404 nan 8.360 nan 0.000 0.394 146 N N 1.448 120.186 118.700 0.063 0.000 2.498 146 N HA 0.245 4.978 4.740 -0.011 0.000 0.287 146 N C -1.133 174.419 175.510 0.070 0.000 1.097 146 N CA -0.356 52.748 53.050 0.091 0.000 0.973 146 N CB 0.582 39.103 38.487 0.057 0.000 1.153 146 N HN 0.293 nan 8.380 nan 0.000 0.472 147 L N 2.668 123.941 121.223 0.082 0.000 2.371 147 L HA 0.337 4.670 4.340 -0.011 0.000 0.262 147 L C 0.120 177.019 176.870 0.047 0.000 1.054 147 L CA -0.990 53.879 54.840 0.048 0.000 0.924 147 L CB 0.596 42.674 42.059 0.032 0.000 1.295 147 L HN 0.550 nan 8.230 nan 0.000 0.441 148 K N 2.320 122.741 120.400 0.036 0.000 2.561 148 K HA 0.096 4.410 4.320 -0.011 0.000 0.280 148 K C 0.095 176.714 176.600 0.031 0.000 0.975 148 K CA 0.387 56.695 56.287 0.035 0.000 1.024 148 K CB 0.573 33.081 32.500 0.013 0.000 0.883 148 K HN 0.596 nan 8.250 nan 0.000 0.496 149 S N 1.912 117.645 115.700 0.053 0.000 2.599 149 S HA 0.560 5.024 4.470 -0.011 0.000 0.287 149 S C -1.041 173.496 174.600 -0.105 0.000 1.105 149 S CA -1.070 57.150 58.200 0.034 0.000 0.899 149 S CB 1.577 64.863 63.200 0.143 0.000 1.100 149 S HN 0.622 nan 8.310 nan 0.000 0.482 150 E N 0.294 120.356 120.200 -0.229 0.000 2.244 150 E HA 0.410 4.753 4.350 -0.011 0.000 0.266 150 E C -0.659 175.563 176.600 -0.630 0.000 0.914 150 E CA -0.947 55.201 56.400 -0.420 0.000 0.794 150 E CB 2.004 31.580 29.700 -0.207 0.000 1.210 150 E HN 0.600 nan 8.360 nan 0.000 0.414 151 R N 0.805 120.879 120.500 -0.709 0.000 2.641 151 R HA 0.216 4.549 4.340 -0.011 0.000 0.269 151 R C 0.241 176.465 176.300 -0.126 0.000 1.074 151 R CA -0.031 55.874 56.100 -0.325 0.000 1.133 151 R CB 0.477 30.715 30.300 -0.103 0.000 1.029 151 R HN 0.682 nan 8.270 nan 0.000 0.488 152 G N 2.514 111.302 108.800 -0.021 0.000 2.614 152 G HA2 0.040 3.994 3.960 -0.011 0.000 0.239 152 G HA3 0.040 3.994 3.960 -0.011 0.000 0.239 152 G C -0.634 174.255 174.900 -0.017 0.000 1.240 152 G CA -0.422 44.670 45.100 -0.014 0.000 0.842 152 G HN 0.559 nan 8.290 nan 0.000 0.584 153 K N -0.368 120.018 120.400 -0.023 0.000 2.087 153 K HA 0.430 4.743 4.320 -0.011 0.000 0.255 153 K C -0.326 176.271 176.600 -0.005 0.000 0.988 153 K CA -0.363 55.910 56.287 -0.024 0.000 0.915 153 K CB 1.603 34.084 32.500 -0.031 0.000 1.043 153 K HN 0.290 nan 8.250 nan 0.000 0.457 154 I N 3.687 124.260 120.570 0.005 0.000 2.355 154 I HA 0.277 4.440 4.170 -0.011 0.000 0.288 154 I C -0.580 175.539 176.117 0.004 0.000 0.999 154 I CA -0.584 60.726 61.300 0.016 0.000 1.163 154 I CB 0.889 38.921 38.000 0.054 0.000 1.316 154 I HN 0.268 nan 8.210 nan 0.000 0.454 155 L N 4.888 126.106 121.223 -0.009 0.000 2.319 155 L HA 0.546 4.880 4.340 -0.011 0.000 0.267 155 L C -0.270 176.589 176.870 -0.018 0.000 1.011 155 L CA -1.007 53.825 54.840 -0.013 0.000 0.818 155 L CB 1.607 43.655 42.059 -0.019 0.000 1.316 155 L HN 0.551 nan 8.230 nan 0.000 0.432 156 D N 0.470 120.859 120.400 -0.019 0.000 2.423 156 D HA 0.093 4.727 4.640 -0.011 0.000 0.255 156 D C 0.976 177.258 176.300 -0.030 0.000 1.174 156 D CA -0.692 53.292 54.000 -0.026 0.000 1.008 156 D CB 0.724 41.510 40.800 -0.023 0.000 1.101 156 D HN 0.596 nan 8.370 nan 0.000 0.516 157 R N 0.027 120.505 120.500 -0.036 0.000 2.211 157 R HA -0.139 4.194 4.340 -0.011 0.000 0.240 157 R C 0.117 176.392 176.300 -0.040 0.000 1.144 157 R CA 1.202 57.277 56.100 -0.042 0.000 0.992 157 R CB -0.601 29.666 30.300 -0.055 0.000 0.869 157 R HN 0.272 nan 8.270 nan 0.000 0.462 158 N N 0.715 119.394 118.700 -0.034 0.000 2.275 158 N HA 0.065 4.798 4.740 -0.011 0.000 0.236 158 N C -0.634 174.861 175.510 -0.026 0.000 1.154 158 N CA -0.068 52.962 53.050 -0.033 0.000 0.866 158 N CB 0.637 39.105 38.487 -0.033 0.000 1.093 158 N HN 0.239 nan 8.380 nan 0.000 0.515 159 N N -0.516 118.169 118.700 -0.025 0.000 2.800 159 N HA -0.139 4.594 4.740 -0.011 0.000 0.250 159 N C -0.518 174.981 175.510 -0.018 0.000 1.078 159 N CA 0.367 53.404 53.050 -0.021 0.000 0.804 159 N CB -1.514 36.960 38.487 -0.022 0.000 1.135 159 N HN 0.041 nan 8.380 nan 0.000 0.565 160 V N 1.764 121.668 119.914 -0.015 0.000 2.479 160 V HA 0.005 4.119 4.120 -0.011 0.000 0.281 160 V C 1.062 177.150 176.094 -0.009 0.000 1.031 160 V CA -0.005 62.289 62.300 -0.011 0.000 1.038 160 V CB 0.791 32.609 31.823 -0.008 0.000 0.981 160 V HN 0.068 nan 8.190 nan 0.000 0.478 161 E N 4.895 125.090 120.200 -0.008 0.000 2.328 161 E HA 0.096 4.440 4.350 -0.011 0.000 0.265 161 E C 0.401 177.003 176.600 0.003 0.000 1.057 161 E CA -0.085 56.310 56.400 -0.008 0.000 0.916 161 E CB 0.719 30.410 29.700 -0.015 0.000 0.993 161 E HN 0.573 nan 8.360 nan 0.000 0.446 162 L N 1.859 123.089 121.223 0.012 0.000 2.408 162 L HA 0.249 4.582 4.340 -0.011 0.000 0.215 162 L C 0.703 177.621 176.870 0.081 0.000 1.081 162 L CA 0.112 54.979 54.840 0.044 0.000 0.840 162 L CB 0.396 42.479 42.059 0.040 0.000 1.002 162 L HN 0.411 nan 8.230 nan 0.000 0.468 163 A N 0.966 123.797 122.820 0.018 0.000 2.429 163 A HA 0.630 4.944 4.320 -0.011 0.000 0.289 163 A C -1.180 176.337 177.584 -0.112 0.000 1.043 163 A CA -0.562 51.425 52.037 -0.084 0.000 0.722 163 A CB 0.969 19.984 19.000 0.024 0.000 1.243 163 A HN 0.284 nan 8.150 nan 0.000 0.415 164 N N 0.063 118.661 118.700 -0.169 0.000 3.344 164 N HA 0.559 5.292 4.740 -0.011 0.000 0.296 164 N C -0.902 174.529 175.510 -0.133 0.000 1.571 164 N CA -0.600 52.380 53.050 -0.118 0.000 0.844 164 N CB 0.539 38.980 38.487 -0.077 0.000 1.718 164 N HN 0.165 nan 8.380 nan 0.000 0.589 165 T N -0.458 114.039 114.554 -0.096 0.000 2.780 165 T HA 0.680 5.024 4.350 -0.011 0.000 0.294 165 T C 0.348 175.008 174.700 -0.067 0.000 0.949 165 T CA -0.015 62.035 62.100 -0.082 0.000 1.074 165 T CB 0.562 69.382 68.868 -0.079 0.000 0.910 165 T HN 0.695 nan 8.240 nan 0.000 0.501 166 G N 1.803 110.569 108.800 -0.057 0.000 3.262 166 G HA2 0.669 4.623 3.960 -0.011 0.000 0.229 166 G HA3 0.669 4.623 3.960 -0.011 0.000 0.229 166 G C -0.905 173.955 174.900 -0.067 0.000 1.280 166 G CA -0.531 44.538 45.100 -0.051 0.000 0.951 166 G HN 0.586 nan 8.290 nan 0.000 0.589 167 T N -0.103 114.400 114.554 -0.084 0.000 2.841 167 T HA 0.721 5.064 4.350 -0.011 0.000 0.283 167 T C -0.144 174.446 174.700 -0.183 0.000 1.000 167 T CA 0.273 62.277 62.100 -0.159 0.000 0.977 167 T CB 1.489 70.244 68.868 -0.189 0.000 0.979 167 T HN 0.997 nan 8.240 nan 0.000 0.446 168 A N 2.361 125.013 122.820 -0.280 0.000 2.504 168 A HA 0.906 5.219 4.320 -0.011 0.000 0.285 168 A C -2.131 175.188 177.584 -0.443 0.000 1.261 168 A CA -0.736 51.174 52.037 -0.212 0.000 0.741 168 A CB 1.200 20.118 19.000 -0.137 0.000 1.327 168 A HN 0.750 nan 8.150 nan 0.000 0.441 169 Y N 0.142 120.369 120.300 -0.121 0.000 2.406 169 Y HA 0.473 5.017 4.550 -0.011 0.000 0.340 169 Y C -0.035 175.822 175.900 -0.072 0.000 0.975 169 Y CA -0.414 57.640 58.100 -0.077 0.000 1.056 169 Y CB 1.997 40.433 38.460 -0.040 0.000 1.210 169 Y HN 0.666 nan 8.280 nan 0.000 0.448 170 E N 3.843 124.111 120.200 0.114 0.000 2.200 170 E HA 0.464 4.807 4.350 -0.011 0.000 0.283 170 E C -0.894 175.880 176.600 0.289 0.000 1.015 170 E CA -0.375 56.126 56.400 0.167 0.000 0.819 170 E CB 1.270 31.120 29.700 0.251 0.000 1.081 170 E HN 0.497 nan 8.360 nan 0.000 0.397 171 I N 2.641 123.352 120.570 0.235 0.000 2.359 171 I HA 0.505 4.668 4.170 -0.011 0.000 0.294 171 I C 0.635 176.882 176.117 0.218 0.000 0.987 171 I CA -0.270 61.175 61.300 0.243 0.000 1.225 171 I CB 1.613 39.715 38.000 0.171 0.000 1.366 171 I HN 0.574 nan 8.210 nan 0.000 0.466 172 G N 6.205 115.178 108.800 0.289 0.000 2.731 172 G HA2 0.735 4.688 3.960 -0.011 0.000 0.309 172 G HA3 0.735 4.688 3.960 -0.011 0.000 0.309 172 G C -1.376 173.538 174.900 0.023 0.000 1.273 172 G CA -0.555 44.523 45.100 -0.038 0.000 0.798 172 G HN 0.404 nan 8.290 nan 0.000 0.509 173 I N -0.082 120.388 120.570 -0.168 0.000 2.608 173 I HA 0.485 4.649 4.170 -0.011 0.000 0.295 173 I C -0.783 175.340 176.117 0.010 0.000 1.049 173 I CA -1.111 60.167 61.300 -0.037 0.000 1.063 173 I CB 2.568 40.505 38.000 -0.104 0.000 1.248 173 I HN 0.116 nan 8.210 nan 0.000 0.424 174 V N 7.370 127.354 119.914 0.117 0.000 2.293 174 V HA 0.200 4.314 4.120 -0.011 0.000 0.275 174 V C -1.582 174.564 176.094 0.087 0.000 1.021 174 V CA -1.381 60.996 62.300 0.128 0.000 0.815 174 V CB 1.162 33.085 31.823 0.167 0.000 1.025 174 V HN 0.605 nan 8.190 nan 0.000 0.448 175 P HA -0.327 nan 4.420 nan 0.000 0.230 175 P C 1.642 178.985 177.300 0.072 0.000 1.124 175 P CA 2.022 65.158 63.100 0.060 0.000 0.985 175 P CB 0.162 31.880 31.700 0.030 0.000 0.774 176 K N -1.142 119.296 120.400 0.063 0.000 1.986 176 K HA -0.216 4.098 4.320 -0.011 0.000 0.230 176 K C 1.646 178.293 176.600 0.079 0.000 1.048 176 K CA 2.106 58.429 56.287 0.059 0.000 1.008 176 K CB -1.014 31.517 32.500 0.052 0.000 0.737 176 K HN 0.222 nan 8.250 nan 0.000 0.447 177 N N 0.658 119.416 118.700 0.096 0.000 2.651 177 N HA -0.083 4.650 4.740 -0.011 0.000 0.193 177 N C -0.103 175.514 175.510 0.179 0.000 1.149 177 N CA 0.646 53.780 53.050 0.141 0.000 0.933 177 N CB -0.113 38.452 38.487 0.131 0.000 0.974 177 N HN -0.020 nan 8.380 nan 0.000 0.448 178 V N 0.117 120.117 119.914 0.144 0.000 2.588 178 V HA 0.214 4.328 4.120 -0.011 0.000 0.304 178 V C -0.050 176.124 176.094 0.132 0.000 1.042 178 V CA -0.992 61.403 62.300 0.158 0.000 0.877 178 V CB 2.108 34.050 31.823 0.199 0.000 0.996 178 V HN -0.035 nan 8.190 nan 0.000 0.425 179 S N 2.773 118.528 115.700 0.092 0.000 2.489 179 S HA 0.242 4.706 4.470 -0.011 0.000 0.277 179 S C 0.925 175.484 174.600 -0.069 0.000 1.230 179 S CA -0.474 57.729 58.200 0.005 0.000 1.053 179 S CB 0.615 63.803 63.200 -0.021 0.000 0.955 179 S HN 0.791 nan 8.310 nan 0.000 0.488 180 K N 3.453 123.657 120.400 -0.326 0.000 2.585 180 K HA -0.042 4.272 4.320 -0.011 0.000 0.194 180 K C 1.616 177.853 176.600 -0.605 0.000 1.037 180 K CA 1.075 56.768 56.287 -0.989 0.000 0.964 180 K CB -0.047 31.955 32.500 -0.829 0.000 0.787 180 K HN 0.710 nan 8.250 nan 0.000 0.488 181 K N -1.481 118.788 120.400 -0.218 0.000 2.262 181 K HA -0.010 4.304 4.320 -0.011 0.000 0.200 181 K C 0.382 177.016 176.600 0.056 0.000 1.049 181 K CA 1.079 57.319 56.287 -0.078 0.000 0.979 181 K CB 0.247 32.717 32.500 -0.051 0.000 0.773 181 K HN 0.013 nan 8.250 nan 0.000 0.474 182 D N 0.257 120.748 120.400 0.151 0.000 2.349 182 D HA -0.042 4.592 4.640 -0.011 0.000 0.224 182 D C 0.780 177.324 176.300 0.407 0.000 1.029 182 D CA 0.237 54.436 54.000 0.332 0.000 0.879 182 D CB -0.045 41.026 40.800 0.451 0.000 0.906 182 D HN 0.122 nan 8.370 nan 0.000 0.528 183 Y N 1.794 122.153 120.300 0.097 0.000 2.315 183 Y HA -0.215 4.329 4.550 -0.011 0.000 0.288 183 Y C 2.100 178.035 175.900 0.059 0.000 1.154 183 Y CA 0.659 58.793 58.100 0.056 0.000 1.229 183 Y CB -0.433 38.044 38.460 0.027 0.000 0.980 183 Y HN 0.153 nan 8.280 nan 0.000 0.540 184 K N -0.855 119.687 120.400 0.236 0.000 2.067 184 K HA 0.139 4.453 4.320 -0.011 0.000 0.203 184 K C 2.359 179.044 176.600 0.143 0.000 1.048 184 K CA 0.956 57.335 56.287 0.153 0.000 0.954 184 K CB -0.663 31.910 32.500 0.121 0.000 0.737 184 K HN -0.017 nan 8.250 nan 0.000 0.444 185 A N 2.043 124.986 122.820 0.205 0.000 1.883 185 A HA -0.106 4.207 4.320 -0.011 0.000 0.217 185 A C 2.238 179.894 177.584 0.121 0.000 1.186 185 A CA 1.600 53.785 52.037 0.247 0.000 0.624 185 A CB -0.770 18.530 19.000 0.500 0.000 0.822 185 A HN 0.335 nan 8.150 nan 0.000 0.444 186 I N -0.363 120.219 120.570 0.020 0.000 2.113 186 I HA -0.270 3.893 4.170 -0.011 0.000 0.238 186 I C 3.009 179.128 176.117 0.004 0.000 1.070 186 I CA 1.105 62.336 61.300 -0.115 0.000 1.332 186 I CB -0.546 37.348 38.000 -0.176 0.000 1.044 186 I HN 0.346 nan 8.210 nan 0.000 0.402 187 A N 0.712 123.546 122.820 0.023 0.000 1.997 187 A HA -0.328 3.985 4.320 -0.011 0.000 0.221 187 A C 2.237 179.828 177.584 0.012 0.000 1.172 187 A CA 2.404 54.458 52.037 0.028 0.000 0.645 187 A CB -0.570 18.462 19.000 0.053 0.000 0.813 187 A HN 0.325 nan 8.150 nan 0.000 0.454 188 K N -0.065 120.345 120.400 0.016 0.000 2.025 188 K HA -0.142 4.171 4.320 -0.011 0.000 0.207 188 K C 1.964 178.532 176.600 -0.053 0.000 1.049 188 K CA 1.866 58.152 56.287 -0.002 0.000 0.933 188 K CB -0.295 32.221 32.500 0.027 0.000 0.714 188 K HN 0.374 nan 8.250 nan 0.000 0.438 189 E N 0.240 120.377 120.200 -0.105 0.000 2.110 189 E HA -0.075 4.268 4.350 -0.011 0.000 0.193 189 E C 1.369 177.827 176.600 -0.236 0.000 0.988 189 E CA 1.349 57.583 56.400 -0.275 0.000 0.804 189 E CB -0.075 29.196 29.700 -0.716 0.000 0.745 189 E HN 0.400 nan 8.360 nan 0.000 0.458 190 L N -0.244 120.911 121.223 -0.114 0.000 2.611 190 L HA 0.184 4.518 4.340 -0.011 0.000 0.229 190 L C 0.312 177.149 176.870 -0.055 0.000 1.137 190 L CA 0.258 55.065 54.840 -0.054 0.000 0.901 190 L CB 0.027 42.106 42.059 0.034 0.000 1.098 190 L HN -0.034 nan 8.230 nan 0.000 0.456 191 S N 0.752 116.413 115.700 -0.064 0.000 3.635 191 S HA -0.164 4.300 4.470 -0.011 0.000 0.328 191 S C 0.176 174.734 174.600 -0.071 0.000 1.135 191 S CA 0.980 59.142 58.200 -0.064 0.000 0.942 191 S CB -1.941 61.213 63.200 -0.076 0.000 0.930 191 S HN 0.594 nan 8.310 nan 0.000 0.512 192 I N -1.552 118.988 120.570 -0.051 0.000 2.693 192 I HA 0.802 4.965 4.170 -0.011 0.000 0.303 192 I C 0.478 176.596 176.117 0.001 0.000 1.025 192 I CA -0.973 60.287 61.300 -0.067 0.000 1.086 192 I CB 2.023 39.993 38.000 -0.050 0.000 1.268 192 I HN 0.177 nan 8.210 nan 0.000 0.440 193 S N 1.791 117.501 115.700 0.017 0.000 2.579 193 S HA 0.077 4.541 4.470 -0.011 0.000 0.275 193 S C 0.773 175.433 174.600 0.100 0.000 1.345 193 S CA -0.013 58.221 58.200 0.058 0.000 1.031 193 S CB 1.324 64.559 63.200 0.059 0.000 0.892 193 S HN 0.927 nan 8.310 nan 0.000 0.529 194 E N 0.388 120.639 120.200 0.084 0.000 2.347 194 E HA -0.191 4.152 4.350 -0.011 0.000 0.196 194 E C 1.341 178.001 176.600 0.101 0.000 1.008 194 E CA 0.998 57.459 56.400 0.101 0.000 0.852 194 E CB -0.080 29.687 29.700 0.111 0.000 0.783 194 E HN 0.836 nan 8.360 nan 0.000 0.505 195 D N -0.292 120.163 120.400 0.092 0.000 2.123 195 D HA -0.197 4.437 4.640 -0.011 0.000 0.200 195 D C 1.739 178.084 176.300 0.076 0.000 0.976 195 D CA 0.772 54.819 54.000 0.078 0.000 0.831 195 D CB -0.226 40.615 40.800 0.069 0.000 0.974 195 D HN 0.273 nan 8.370 nan 0.000 0.469 196 Y N 1.931 122.216 120.300 -0.024 0.000 2.070 196 Y HA -0.212 4.332 4.550 -0.011 0.000 0.280 196 Y C 2.400 178.252 175.900 -0.080 0.000 1.148 196 Y CA 1.656 59.729 58.100 -0.045 0.000 1.125 196 Y CB -0.672 37.761 38.460 -0.046 0.000 0.975 196 Y HN -0.064 nan 8.280 nan 0.000 0.492 197 I N 0.596 121.078 120.570 -0.147 0.000 2.068 197 I HA -0.439 3.724 4.170 -0.011 0.000 0.238 197 I C 2.689 178.602 176.117 -0.341 0.000 1.046 197 I CA 2.230 63.317 61.300 -0.355 0.000 1.306 197 I CB -0.708 37.054 38.000 -0.396 0.000 1.023 197 I HN 0.236 nan 8.210 nan 0.000 0.399 198 K N 1.043 121.369 120.400 -0.123 0.000 2.044 198 K HA -0.306 4.008 4.320 -0.011 0.000 0.210 198 K C 2.151 178.683 176.600 -0.113 0.000 1.049 198 K CA 2.114 58.400 56.287 -0.002 0.000 0.927 198 K CB -0.308 32.242 32.500 0.083 0.000 0.713 198 K HN 0.386 nan 8.250 nan 0.000 0.443 199 Q N -0.315 119.394 119.800 -0.151 0.000 2.181 199 Q HA -0.180 4.153 4.340 -0.011 0.000 0.205 199 Q C 2.109 177.945 176.000 -0.273 0.000 0.980 199 Q CA 1.408 57.109 55.803 -0.170 0.000 0.862 199 Q CB 0.202 28.864 28.738 -0.128 0.000 0.905 199 Q HN 0.374 nan 8.270 nan 0.000 0.429 200 Q N -0.757 118.793 119.800 -0.418 0.000 2.089 200 Q HA -0.027 4.307 4.340 -0.011 0.000 0.195 200 Q C 1.907 177.664 176.000 -0.405 0.000 0.963 200 Q CA 0.782 56.309 55.803 -0.460 0.000 0.834 200 Q CB -0.011 28.355 28.738 -0.621 0.000 0.906 200 Q HN 0.435 nan 8.270 nan 0.000 0.452 201 M N 0.793 120.192 119.600 -0.335 0.000 2.549 201 M HA -0.060 4.414 4.480 -0.011 0.000 0.260 201 M C -0.050 176.108 176.300 -0.236 0.000 1.076 201 M CA 0.856 55.996 55.300 -0.266 0.000 1.090 201 M CB -0.665 31.857 32.600 -0.130 0.000 1.418 201 M HN -0.046 nan 8.290 nan 0.000 0.486 202 D N 0.936 121.202 120.400 -0.222 0.000 2.895 202 D HA 0.192 4.825 4.640 -0.011 0.000 0.258 202 D C 0.019 176.178 176.300 -0.236 0.000 1.311 202 D CA 0.042 53.932 54.000 -0.183 0.000 0.843 202 D CB 0.228 40.963 40.800 -0.109 0.000 1.055 202 D HN 0.324 nan 8.370 nan 0.000 0.486 203 Q N 0.441 120.008 119.800 -0.389 0.000 2.214 203 Q HA 0.183 4.516 4.340 -0.011 0.000 0.251 203 Q C 1.413 177.170 176.000 -0.405 0.000 0.936 203 Q CA -0.629 54.899 55.803 -0.459 0.000 0.894 203 Q CB 1.360 29.606 28.738 -0.821 0.000 1.252 203 Q HN 0.142 nan 8.270 nan 0.000 0.448 204 N N 1.841 120.413 118.700 -0.215 0.000 2.519 204 N HA -0.148 4.586 4.740 -0.011 0.000 0.186 204 N C 0.643 176.164 175.510 0.018 0.000 1.062 204 N CA 1.170 54.184 53.050 -0.061 0.000 0.910 204 N CB 0.140 38.652 38.487 0.040 0.000 0.958 204 N HN 0.829 nan 8.380 nan 0.000 0.445 205 W N -0.020 121.270 121.300 -0.016 0.000 3.127 205 W HA 0.429 5.082 4.660 -0.011 0.000 0.344 205 W C -0.666 175.845 176.519 -0.014 0.000 1.151 205 W CA -0.561 56.776 57.345 -0.013 0.000 1.765 205 W CB -0.385 29.068 29.460 -0.012 0.000 1.085 205 W HN -0.242 nan 8.180 nan 0.000 0.596 206 V N 4.584 124.283 119.914 -0.359 0.000 2.508 206 V HA 0.055 4.168 4.120 -0.011 0.000 0.281 206 V C 0.294 176.346 176.094 -0.069 0.000 1.041 206 V CA 0.481 62.610 62.300 -0.285 0.000 1.016 206 V CB 0.662 32.193 31.823 -0.486 0.000 0.984 206 V HN 0.028 nan 8.190 nan 0.000 0.478 207 Q N 2.428 122.244 119.800 0.027 0.000 2.418 207 Q HA 0.341 4.675 4.340 -0.011 0.000 0.276 207 Q C 0.556 176.573 176.000 0.029 0.000 1.081 207 Q CA -0.774 55.050 55.803 0.035 0.000 0.864 207 Q CB 1.289 30.069 28.738 0.070 0.000 1.384 207 Q HN 0.657 nan 8.270 nan 0.000 0.467 208 D N 0.782 121.199 120.400 0.028 0.000 2.182 208 D HA -0.170 4.463 4.640 -0.011 0.000 0.201 208 D C 0.648 176.978 176.300 0.049 0.000 0.986 208 D CA 1.504 55.522 54.000 0.031 0.000 0.847 208 D CB 0.199 41.015 40.800 0.026 0.000 0.942 208 D HN 0.491 nan 8.370 nan 0.000 0.467 209 D N -1.307 119.129 120.400 0.060 0.000 2.368 209 D HA 0.001 4.634 4.640 -0.011 0.000 0.218 209 D C -0.290 176.077 176.300 0.112 0.000 1.112 209 D CA -0.047 53.998 54.000 0.076 0.000 0.834 209 D CB -0.480 40.356 40.800 0.060 0.000 0.953 209 D HN -0.137 nan 8.370 nan 0.000 0.505 210 T N 1.240 115.869 114.554 0.124 0.000 2.817 210 T HA 0.229 4.572 4.350 -0.011 0.000 0.293 210 T C -0.386 174.443 174.700 0.215 0.000 0.964 210 T CA -0.558 61.656 62.100 0.190 0.000 1.085 210 T CB 0.584 69.585 68.868 0.222 0.000 0.921 210 T HN 0.077 nan 8.240 nan 0.000 0.502 211 F N 4.398 124.421 119.950 0.122 0.000 2.443 211 F HA 0.480 5.000 4.527 -0.011 0.000 0.353 211 F C -0.520 175.368 175.800 0.145 0.000 1.101 211 F CA -0.847 57.212 58.000 0.099 0.000 1.226 211 F CB 0.551 39.597 39.000 0.076 0.000 1.140 211 F HN 0.237 nan 8.300 nan 0.000 0.557 212 V N 8.203 127.602 119.914 -0.857 0.000 2.419 212 V HA 0.302 4.416 4.120 -0.011 0.000 0.287 212 V C -2.205 173.329 176.094 -0.933 0.000 1.017 212 V CA -1.712 60.197 62.300 -0.653 0.000 0.844 212 V CB 1.399 32.986 31.823 -0.394 0.000 1.011 212 V HN 0.660 nan 8.190 nan 0.000 0.429 213 P HA 0.181 nan 4.420 nan 0.000 0.267 213 P C 0.292 177.496 177.300 -0.159 0.000 1.205 213 P CA 0.188 63.075 63.100 -0.355 0.000 0.765 213 P CB 1.650 33.327 31.700 -0.038 0.000 0.828 214 L N 1.838 123.023 121.223 -0.063 0.000 2.467 214 L HA 0.299 4.633 4.340 -0.011 0.000 0.213 214 L C 1.279 178.234 176.870 0.142 0.000 1.053 214 L CA 0.713 55.582 54.840 0.048 0.000 0.847 214 L CB 0.039 42.099 42.059 0.001 0.000 1.075 214 L HN 0.448 nan 8.230 nan 0.000 0.479 215 K N -0.755 119.696 120.400 0.085 0.000 2.610 215 K HA 0.292 4.606 4.320 -0.011 0.000 0.278 215 K C -1.407 175.201 176.600 0.014 0.000 0.964 215 K CA -0.458 55.864 56.287 0.059 0.000 0.859 215 K CB 2.116 34.649 32.500 0.055 0.000 1.434 215 K HN -0.271 nan 8.250 nan 0.000 0.410 216 T N 1.610 116.110 114.554 -0.091 0.000 2.902 216 T HA 0.535 4.878 4.350 -0.011 0.000 0.283 216 T C -0.793 173.720 174.700 -0.311 0.000 1.009 216 T CA -0.651 61.254 62.100 -0.324 0.000 1.051 216 T CB 1.219 69.614 68.868 -0.789 0.000 0.999 216 T HN 0.404 nan 8.240 nan 0.000 0.474 217 V N 0.847 120.643 119.914 -0.197 0.000 2.760 217 V HA 0.671 4.784 4.120 -0.011 0.000 0.309 217 V C 0.798 176.950 176.094 0.096 0.000 1.077 217 V CA -1.067 61.264 62.300 0.051 0.000 0.910 217 V CB 2.016 33.893 31.823 0.089 0.000 1.008 217 V HN 0.598 nan 8.190 nan 0.000 0.424 218 K N 3.969 124.497 120.400 0.214 0.000 1.965 218 K HA 0.018 4.332 4.320 -0.011 0.000 0.214 218 K C 0.846 177.519 176.600 0.122 0.000 1.046 218 K CA 2.291 58.612 56.287 0.058 0.000 0.944 218 K CB -0.162 32.185 32.500 -0.256 0.000 0.726 218 K HN 0.924 nan 8.250 nan 0.000 0.441 219 K N -0.650 119.792 120.400 0.070 0.000 2.238 219 K HA 0.384 4.697 4.320 -0.011 0.000 0.239 219 K C -0.814 175.738 176.600 -0.079 0.000 0.987 219 K CA -0.850 55.453 56.287 0.027 0.000 0.857 219 K CB 1.569 34.079 32.500 0.017 0.000 1.154 219 K HN 0.083 nan 8.250 nan 0.000 0.439 220 M N 3.709 123.155 119.600 -0.258 0.000 2.065 220 M HA 0.129 4.603 4.480 -0.011 0.000 0.332 220 M C -1.374 174.858 176.300 -0.115 0.000 0.988 220 M CA -0.648 54.511 55.300 -0.234 0.000 0.944 220 M CB 0.638 32.951 32.600 -0.478 0.000 1.357 220 M HN 0.809 nan 8.290 nan 0.000 0.388 221 D N 2.230 122.620 120.400 -0.018 0.000 2.360 221 D HA 0.025 4.659 4.640 -0.011 0.000 0.242 221 D C 0.478 176.823 176.300 0.076 0.000 1.184 221 D CA -0.111 53.910 54.000 0.035 0.000 0.930 221 D CB 0.731 41.573 40.800 0.070 0.000 1.161 221 D HN 0.415 nan 8.370 nan 0.000 0.447 222 E N -0.129 120.117 120.200 0.077 0.000 2.463 222 E HA -0.186 4.158 4.350 -0.011 0.000 0.201 222 E C 1.206 177.880 176.600 0.124 0.000 1.045 222 E CA 0.389 56.835 56.400 0.078 0.000 0.872 222 E CB -0.476 29.255 29.700 0.050 0.000 0.797 222 E HN 0.599 nan 8.360 nan 0.000 0.538 223 Y N 0.770 121.094 120.300 0.040 0.000 2.133 223 Y HA -0.184 4.360 4.550 -0.011 0.000 0.287 223 Y C 1.856 177.816 175.900 0.099 0.000 1.134 223 Y CA 1.366 59.497 58.100 0.052 0.000 1.133 223 Y CB -0.074 38.401 38.460 0.025 0.000 0.987 223 Y HN -0.036 nan 8.280 nan 0.000 0.502 224 L N -1.227 120.252 121.223 0.426 0.000 2.298 224 L HA 0.016 4.349 4.340 -0.011 0.000 0.209 224 L C 2.654 179.700 176.870 0.293 0.000 1.084 224 L CA 1.473 56.563 54.840 0.417 0.000 0.816 224 L CB -1.271 40.976 42.059 0.314 0.000 0.967 224 L HN 0.146 nan 8.230 nan 0.000 0.460 225 S N -0.041 115.756 115.700 0.162 0.000 2.387 225 S HA -0.247 4.217 4.470 -0.011 0.000 0.230 225 S C 1.561 176.221 174.600 0.099 0.000 1.035 225 S CA 2.088 60.339 58.200 0.085 0.000 1.014 225 S CB -0.210 63.009 63.200 0.030 0.000 0.836 225 S HN 0.497 nan 8.310 nan 0.000 0.466 226 D N -0.189 120.287 120.400 0.126 0.000 2.162 226 D HA 0.061 4.694 4.640 -0.011 0.000 0.205 226 D C 1.434 177.842 176.300 0.179 0.000 0.964 226 D CA 0.725 54.792 54.000 0.112 0.000 0.847 226 D CB -0.392 40.451 40.800 0.072 0.000 0.988 226 D HN 0.480 nan 8.370 nan 0.000 0.480 227 F N 1.790 121.798 119.950 0.097 0.000 2.236 227 F HA -0.170 4.351 4.527 -0.011 0.000 0.302 227 F C 1.957 177.887 175.800 0.217 0.000 1.073 227 F CA 1.149 59.247 58.000 0.162 0.000 1.336 227 F CB -0.384 38.698 39.000 0.136 0.000 1.040 227 F HN -0.053 nan 8.300 nan 0.000 0.507 228 A N 0.588 123.375 122.820 -0.054 0.000 1.858 228 A HA -0.195 4.119 4.320 -0.011 0.000 0.216 228 A C 2.308 179.892 177.584 -0.001 0.000 1.190 228 A CA 1.845 53.806 52.037 -0.126 0.000 0.617 228 A CB -0.709 18.292 19.000 0.001 0.000 0.827 228 A HN 0.445 nan 8.150 nan 0.000 0.443 229 K N -0.471 119.972 120.400 0.070 0.000 2.283 229 K HA -0.079 4.235 4.320 -0.011 0.000 0.202 229 K C 1.943 178.644 176.600 0.167 0.000 1.048 229 K CA 1.221 57.591 56.287 0.139 0.000 0.948 229 K CB -0.072 32.484 32.500 0.093 0.000 0.742 229 K HN 0.451 nan 8.250 nan 0.000 0.458 230 K N -0.189 120.277 120.400 0.111 0.000 2.442 230 K HA -0.082 4.232 4.320 -0.011 0.000 0.198 230 K C 0.294 176.757 176.600 -0.227 0.000 1.042 230 K CA 0.975 57.277 56.287 0.024 0.000 0.958 230 K CB 0.231 32.846 32.500 0.193 0.000 0.766 230 K HN 0.035 nan 8.250 nan 0.000 0.474 231 F N -1.379 118.455 119.950 -0.193 0.000 2.915 231 F HA 0.215 4.735 4.527 -0.011 0.000 0.347 231 F C -0.396 175.323 175.800 -0.136 0.000 1.104 231 F CA -0.389 57.469 58.000 -0.237 0.000 1.126 231 F CB 0.378 39.219 39.000 -0.266 0.000 1.145 231 F HN 0.082 nan 8.300 nan 0.000 0.541 232 H N 0.014 119.119 119.070 0.058 0.000 2.886 232 H HA -0.134 4.416 4.556 -0.011 0.000 0.294 232 H C 0.078 175.433 175.328 0.044 0.000 1.246 232 H CA -0.229 55.840 56.048 0.036 0.000 1.142 232 H CB -1.692 28.090 29.762 0.032 0.000 1.358 232 H HN 0.147 nan 8.280 nan 0.000 0.406 233 L N 0.550 121.847 121.223 0.122 0.000 2.456 233 L HA 0.315 4.648 4.340 -0.011 0.000 0.257 233 L C 1.050 177.983 176.870 0.105 0.000 1.162 233 L CA 0.058 54.943 54.840 0.075 0.000 0.808 233 L CB 0.976 42.999 42.059 -0.059 0.000 1.136 233 L HN 0.094 nan 8.230 nan 0.000 0.466 234 T N -0.199 114.466 114.554 0.185 0.000 2.855 234 T HA 0.459 4.802 4.350 -0.011 0.000 0.281 234 T C -0.170 174.617 174.700 0.145 0.000 1.007 234 T CA -0.601 61.590 62.100 0.153 0.000 1.009 234 T CB 1.542 70.530 68.868 0.200 0.000 0.983 234 T HN 0.712 nan 8.240 nan 0.000 0.455 235 T N 0.523 115.071 114.554 -0.011 0.000 2.797 235 T HA 0.652 4.995 4.350 -0.011 0.000 0.279 235 T C -0.576 174.045 174.700 -0.132 0.000 0.991 235 T CA -0.980 61.129 62.100 0.016 0.000 0.979 235 T CB 1.067 69.971 68.868 0.060 0.000 0.943 235 T HN 0.449 nan 8.240 nan 0.000 0.444 236 N N 1.710 120.347 118.700 -0.105 0.000 2.461 236 N HA 0.220 4.954 4.740 -0.011 0.000 0.284 236 N C -0.885 174.568 175.510 -0.096 0.000 1.049 236 N CA -0.572 52.354 53.050 -0.208 0.000 0.889 236 N CB 1.947 40.137 38.487 -0.495 0.000 1.365 236 N HN 0.844 nan 8.380 nan 0.000 0.499 237 E N 2.073 122.179 120.200 -0.156 0.000 2.415 237 E HA 0.147 4.491 4.350 -0.011 0.000 0.263 237 E C -0.817 175.620 176.600 -0.271 0.000 0.995 237 E CA 0.447 56.610 56.400 -0.396 0.000 0.915 237 E CB 0.563 30.056 29.700 -0.346 0.000 0.951 237 E HN 0.518 nan 8.360 nan 0.000 0.449 238 T N 2.940 117.313 114.554 -0.302 0.000 2.841 238 T HA 0.262 4.605 4.350 -0.011 0.000 0.296 238 T C -1.378 173.223 174.700 -0.164 0.000 1.166 238 T CA -0.733 61.265 62.100 -0.170 0.000 1.007 238 T CB 1.264 70.072 68.868 -0.099 0.000 1.253 238 T HN 0.497 nan 8.240 nan 0.000 0.511 239 E N 1.141 121.284 120.200 -0.095 0.000 2.216 239 E HA 0.605 4.949 4.350 -0.011 0.000 0.279 239 E C -1.005 175.582 176.600 -0.022 0.000 0.997 239 E CA -0.578 55.781 56.400 -0.069 0.000 0.817 239 E CB 1.802 31.468 29.700 -0.056 0.000 1.096 239 E HN 0.433 nan 8.360 nan 0.000 0.393 240 S N 1.509 117.211 115.700 0.004 0.000 2.596 240 S HA 0.398 4.861 4.470 -0.011 0.000 0.270 240 S C -1.082 173.562 174.600 0.073 0.000 1.155 240 S CA -0.908 57.346 58.200 0.090 0.000 0.827 240 S CB 1.304 64.623 63.200 0.198 0.000 1.130 240 S HN 0.450 nan 8.310 nan 0.000 0.467 241 R N 2.116 122.676 120.500 0.100 0.000 2.640 241 R HA 0.320 4.654 4.340 -0.011 0.000 0.270 241 R C -0.428 175.840 176.300 -0.053 0.000 1.024 241 R CA 0.684 56.770 56.100 -0.024 0.000 1.085 241 R CB -0.336 29.974 30.300 0.017 0.000 0.963 241 R HN 0.667 nan 8.270 nan 0.000 0.426 242 N N 1.738 120.263 118.700 -0.291 0.000 2.242 242 N HA 0.325 5.059 4.740 -0.011 0.000 0.292 242 N C -1.990 173.234 175.510 -0.476 0.000 1.125 242 N CA -0.576 52.372 53.050 -0.170 0.000 0.783 242 N CB 0.923 39.384 38.487 -0.043 0.000 1.558 242 N HN 0.460 nan 8.380 nan 0.000 0.472 243 Y N 2.400 122.812 120.300 0.187 0.000 2.488 243 Y HA 0.365 4.909 4.550 -0.011 0.000 0.330 243 Y C -1.821 174.114 175.900 0.058 0.000 1.013 243 Y CA -1.596 56.540 58.100 0.060 0.000 1.304 243 Y CB 1.909 40.339 38.460 -0.051 0.000 1.098 243 Y HN 0.565 nan 8.280 nan 0.000 0.498 244 P HA -0.230 nan 4.420 nan 0.000 0.216 244 P C 1.331 178.671 177.300 0.067 0.000 1.157 244 P CA 1.586 64.738 63.100 0.087 0.000 0.880 244 P CB 0.373 32.102 31.700 0.047 0.000 0.791 245 L N -1.551 119.696 121.223 0.040 0.000 2.622 245 L HA -0.050 4.283 4.340 -0.011 0.000 0.233 245 L C 1.191 178.016 176.870 -0.076 0.000 1.156 245 L CA 0.855 55.681 54.840 -0.023 0.000 0.866 245 L CB -1.120 40.904 42.059 -0.059 0.000 0.980 245 L HN 0.160 nan 8.230 nan 0.000 0.448 246 E N 0.065 120.257 120.200 -0.013 0.000 3.360 246 E HA -0.410 3.934 4.350 -0.011 0.000 0.397 246 E C 1.325 177.775 176.600 -0.251 0.000 1.549 246 E CA 1.987 58.355 56.400 -0.054 0.000 1.539 246 E CB -0.715 28.996 29.700 0.017 0.000 1.621 246 E HN 0.286 nan 8.360 nan 0.000 0.465 247 K N 0.379 120.600 120.400 -0.299 0.000 2.147 247 K HA -0.079 4.235 4.320 -0.011 0.000 0.205 247 K C 2.082 178.211 176.600 -0.785 0.000 1.049 247 K CA 0.983 56.981 56.287 -0.482 0.000 0.936 247 K CB -0.184 32.131 32.500 -0.308 0.000 0.722 247 K HN 0.439 nan 8.250 nan 0.000 0.446 248 A N 1.292 123.515 122.820 -0.995 0.000 2.084 248 A HA -0.146 4.167 4.320 -0.011 0.000 0.221 248 A C 1.818 179.138 177.584 -0.440 0.000 1.161 248 A CA 2.060 53.491 52.037 -1.010 0.000 0.653 248 A CB -0.534 18.147 19.000 -0.531 0.000 0.802 248 A HN 0.449 nan 8.150 nan 0.000 0.457 249 T N -5.163 109.179 114.554 -0.352 0.000 3.288 249 T HA 0.299 4.643 4.350 -0.011 0.000 0.293 249 T C 1.159 175.682 174.700 -0.294 0.000 1.008 249 T CA 0.549 62.510 62.100 -0.232 0.000 0.929 249 T CB 0.231 69.004 68.868 -0.157 0.000 1.152 249 T HN 0.118 nan 8.240 nan 0.000 0.517 250 S N 1.940 117.375 115.700 -0.441 0.000 2.359 250 S HA -0.130 4.333 4.470 -0.011 0.000 0.224 250 S C 1.634 175.899 174.600 -0.559 0.000 1.035 250 S CA 1.717 59.512 58.200 -0.674 0.000 1.018 250 S CB -0.381 62.171 63.200 -1.080 0.000 0.876 250 S HN 0.770 nan 8.310 nan 0.000 0.448 251 H N 0.784 119.701 119.070 -0.254 0.000 2.363 251 H HA 0.139 4.688 4.556 -0.011 0.000 0.301 251 H C 2.142 177.495 175.328 0.042 0.000 1.074 251 H CA 1.013 57.016 56.048 -0.075 0.000 1.354 251 H CB -0.275 29.480 29.762 -0.011 0.000 1.397 251 H HN 0.148 nan 8.280 nan 0.000 0.516 252 L N 0.285 121.648 121.223 0.232 0.000 1.976 252 L HA -0.167 4.166 4.340 -0.011 0.000 0.209 252 L C 1.860 178.763 176.870 0.056 0.000 1.071 252 L CA 1.599 56.541 54.840 0.170 0.000 0.746 252 L CB -0.308 41.747 42.059 -0.007 0.000 0.890 252 L HN 0.313 nan 8.230 nan 0.000 0.432 253 L N -0.960 120.236 121.223 -0.046 0.000 2.109 253 L HA 0.061 4.394 4.340 -0.011 0.000 0.207 253 L C 1.529 178.341 176.870 -0.096 0.000 1.086 253 L CA 0.713 55.523 54.840 -0.049 0.000 0.760 253 L CB -0.988 41.016 42.059 -0.091 0.000 0.910 253 L HN 0.588 nan 8.230 nan 0.000 0.437 254 G N -0.434 108.241 108.800 -0.208 0.000 2.498 254 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.245 254 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.245 254 G C -0.688 174.082 174.900 -0.217 0.000 1.204 254 G CA 0.068 45.038 45.100 -0.217 0.000 0.933 254 G HN 0.427 nan 8.290 nan 0.000 0.574 255 Y N -2.869 117.363 120.300 -0.113 0.000 2.713 255 Y HA 0.700 5.244 4.550 -0.011 0.000 0.335 255 Y C -0.104 175.858 175.900 0.104 0.000 1.222 255 Y CA -0.802 57.294 58.100 -0.007 0.000 1.061 255 Y CB 0.647 39.048 38.460 -0.098 0.000 1.314 255 Y HN 1.716 nan 8.280 nan 0.000 0.453 256 V N -0.356 119.783 119.914 0.375 0.000 2.881 256 V HA 1.117 5.230 4.120 -0.011 0.000 0.316 256 V C -0.090 176.195 176.094 0.318 0.000 1.070 256 V CA -0.137 62.316 62.300 0.255 0.000 0.976 256 V CB 1.152 33.104 31.823 0.214 0.000 1.038 256 V HN 1.667 nan 8.190 nan 0.000 0.446 257 G N 1.509 110.442 108.800 0.221 0.000 2.677 257 G HA2 0.684 4.638 3.960 -0.011 0.000 0.291 257 G HA3 0.684 4.638 3.960 -0.011 0.000 0.291 257 G C -3.515 171.464 174.900 0.132 0.000 1.435 257 G CA -1.466 43.760 45.100 0.209 0.000 0.826 257 G HN 0.647 nan 8.290 nan 0.000 0.491 258 P HA 0.184 nan 4.420 nan 0.000 0.268 258 P C 0.453 177.781 177.300 0.048 0.000 1.204 258 P CA -0.292 62.856 63.100 0.080 0.000 0.768 258 P CB 0.875 32.626 31.700 0.085 0.000 0.842 259 I N 3.198 123.776 120.570 0.014 0.000 2.710 259 I HA -0.049 4.115 4.170 -0.011 0.000 0.286 259 I C 0.677 176.800 176.117 0.011 0.000 1.181 259 I CA -0.013 61.270 61.300 -0.028 0.000 1.430 259 I CB 0.372 38.336 38.000 -0.061 0.000 1.367 259 I HN 0.452 nan 8.210 nan 0.000 0.577 260 N N 3.542 122.254 118.700 0.020 0.000 2.538 260 N HA 0.226 4.960 4.740 -0.011 0.000 0.292 260 N C 0.626 176.160 175.510 0.040 0.000 1.262 260 N CA -0.084 52.987 53.050 0.035 0.000 0.976 260 N CB 0.510 39.020 38.487 0.038 0.000 1.161 260 N HN 0.553 nan 8.380 nan 0.000 0.598 261 S N -1.741 113.981 115.700 0.037 0.000 2.387 261 S HA -0.102 4.361 4.470 -0.011 0.000 0.226 261 S C 1.431 176.055 174.600 0.040 0.000 1.026 261 S CA 0.848 59.070 58.200 0.036 0.000 0.972 261 S CB -0.537 62.680 63.200 0.028 0.000 0.814 261 S HN 0.638 nan 8.310 nan 0.000 0.477 262 E N 1.430 121.654 120.200 0.039 0.000 2.427 262 E HA 0.084 4.428 4.350 -0.011 0.000 0.196 262 E C 1.779 178.413 176.600 0.057 0.000 1.028 262 E CA 0.568 56.989 56.400 0.036 0.000 0.864 262 E CB -0.162 29.553 29.700 0.024 0.000 0.813 262 E HN 0.740 nan 8.360 nan 0.000 0.514 263 E N -0.533 119.728 120.200 0.102 0.000 2.086 263 E HA -0.024 4.319 4.350 -0.011 0.000 0.190 263 E C 1.815 178.564 176.600 0.248 0.000 0.975 263 E CA 0.446 56.984 56.400 0.230 0.000 0.813 263 E CB -0.001 29.860 29.700 0.269 0.000 0.768 263 E HN 0.229 nan 8.360 nan 0.000 0.457 264 L N 1.156 122.462 121.223 0.139 0.000 2.261 264 L HA -0.202 4.131 4.340 -0.011 0.000 0.216 264 L C 2.008 178.922 176.870 0.073 0.000 1.114 264 L CA 1.163 56.069 54.840 0.109 0.000 0.777 264 L CB -0.208 41.897 42.059 0.076 0.000 0.910 264 L HN 0.022 nan 8.230 nan 0.000 0.440 265 K N -0.542 119.886 120.400 0.047 0.000 2.418 265 K HA 0.010 4.324 4.320 -0.011 0.000 0.195 265 K C 0.402 176.989 176.600 -0.022 0.000 1.035 265 K CA 0.206 56.501 56.287 0.013 0.000 1.003 265 K CB 0.106 32.610 32.500 0.006 0.000 0.793 265 K HN 0.404 nan 8.250 nan 0.000 0.494 266 Q N 0.760 120.530 119.800 -0.050 0.000 2.259 266 Q HA 0.107 4.440 4.340 -0.011 0.000 0.249 266 Q C 0.519 176.419 176.000 -0.166 0.000 0.914 266 Q CA -0.206 55.508 55.803 -0.148 0.000 0.904 266 Q CB 1.309 29.875 28.738 -0.286 0.000 1.213 266 Q HN 0.002 nan 8.270 nan 0.000 0.428 267 K N 1.954 122.260 120.400 -0.157 0.000 2.001 267 K HA -0.329 3.984 4.320 -0.011 0.000 0.223 267 K C 1.712 178.219 176.600 -0.156 0.000 1.055 267 K CA 2.330 58.544 56.287 -0.123 0.000 0.965 267 K CB -0.252 32.181 32.500 -0.111 0.000 0.730 267 K HN 0.766 nan 8.250 nan 0.000 0.449 268 E N 0.694 120.739 120.200 -0.259 0.000 2.164 268 E HA -0.277 4.067 4.350 -0.011 0.000 0.206 268 E C 1.346 177.803 176.600 -0.238 0.000 1.032 268 E CA 1.818 58.048 56.400 -0.284 0.000 0.832 268 E CB -0.749 28.663 29.700 -0.480 0.000 0.742 268 E HN 0.614 nan 8.360 nan 0.000 0.460 269 Y N 1.703 121.766 120.300 -0.396 0.000 2.496 269 Y HA 0.190 4.733 4.550 -0.011 0.000 0.313 269 Y C 0.554 176.285 175.900 -0.282 0.000 1.184 269 Y CA -0.836 56.806 58.100 -0.764 0.000 1.275 269 Y CB 0.163 38.250 38.460 -0.621 0.000 1.103 269 Y HN -0.141 nan 8.280 nan 0.000 0.513 270 K N 0.048 120.484 120.400 0.059 0.000 2.355 270 K HA 0.150 4.463 4.320 -0.011 0.000 0.270 270 K C 1.176 177.937 176.600 0.268 0.000 1.003 270 K CA 0.838 57.204 56.287 0.131 0.000 0.957 270 K CB 0.669 33.213 32.500 0.074 0.000 0.939 270 K HN 0.470 nan 8.250 nan 0.000 0.482 271 G N 1.367 110.286 108.800 0.199 0.000 2.184 271 G HA2 -0.291 3.663 3.960 -0.011 0.000 0.264 271 G HA3 -0.291 3.663 3.960 -0.011 0.000 0.264 271 G C -0.407 174.605 174.900 0.187 0.000 0.975 271 G CA 0.066 45.267 45.100 0.167 0.000 0.642 271 G HN 0.492 nan 8.290 nan 0.000 0.536 272 Y N 1.685 122.000 120.300 0.025 0.000 2.377 272 Y HA 0.457 5.000 4.550 -0.011 0.000 0.330 272 Y C 1.401 177.290 175.900 -0.018 0.000 1.108 272 Y CA -0.254 57.842 58.100 -0.007 0.000 1.308 272 Y CB 0.620 39.069 38.460 -0.017 0.000 1.216 272 Y HN 0.134 nan 8.280 nan 0.000 0.518 273 K N 1.559 121.965 120.400 0.009 0.000 2.156 273 K HA -0.077 4.237 4.320 -0.011 0.000 0.242 273 K C 1.002 177.619 176.600 0.029 0.000 1.033 273 K CA -0.274 56.013 56.287 0.001 0.000 0.878 273 K CB 0.395 32.865 32.500 -0.051 0.000 1.057 273 K HN 0.691 nan 8.250 nan 0.000 0.505 274 D N 1.116 121.526 120.400 0.018 0.000 2.224 274 D HA -0.127 4.507 4.640 -0.011 0.000 0.205 274 D C 0.580 176.893 176.300 0.022 0.000 0.965 274 D CA 1.358 55.372 54.000 0.025 0.000 0.852 274 D CB 0.252 41.063 40.800 0.018 0.000 0.947 274 D HN 0.536 nan 8.370 nan 0.000 0.494 275 D N -0.683 119.722 120.400 0.008 0.000 2.433 275 D HA 0.198 4.832 4.640 -0.011 0.000 0.211 275 D C 0.388 176.688 176.300 -0.000 0.000 1.114 275 D CA -0.303 53.705 54.000 0.013 0.000 0.837 275 D CB -0.244 40.565 40.800 0.015 0.000 0.984 275 D HN 0.066 nan 8.370 nan 0.000 0.505 276 A N 1.260 124.061 122.820 -0.032 0.000 2.548 276 A HA 0.389 4.703 4.320 -0.011 0.000 0.247 276 A C 0.669 178.239 177.584 -0.024 0.000 1.067 276 A CA -0.305 51.684 52.037 -0.081 0.000 0.757 276 A CB -0.068 18.833 19.000 -0.165 0.000 0.996 276 A HN 0.482 nan 8.150 nan 0.000 0.504 277 V N 2.980 122.895 119.914 0.002 0.000 2.583 277 V HA 0.699 4.813 4.120 -0.011 0.000 0.287 277 V C 0.085 176.210 176.094 0.053 0.000 1.051 277 V CA -0.339 61.995 62.300 0.058 0.000 1.010 277 V CB 0.129 32.023 31.823 0.118 0.000 0.988 277 V HN 0.894 nan 8.190 nan 0.000 0.478 278 I N 1.856 122.451 120.570 0.041 0.000 3.108 278 I HA 0.931 5.094 4.170 -0.011 0.000 0.312 278 I C 0.499 176.639 176.117 0.039 0.000 1.095 278 I CA -1.060 60.261 61.300 0.034 0.000 1.000 278 I CB 2.024 39.974 38.000 -0.084 0.000 1.229 278 I HN 0.788 nan 8.210 nan 0.000 0.454 279 G N 2.047 110.876 108.800 0.048 0.000 2.361 279 G HA2 0.226 4.180 3.960 -0.011 0.000 0.260 279 G HA3 0.226 4.180 3.960 -0.011 0.000 0.260 279 G C 0.273 175.139 174.900 -0.057 0.000 1.261 279 G CA -0.460 44.647 45.100 0.012 0.000 0.897 279 G HN 0.685 nan 8.290 nan 0.000 0.499 280 K N 1.159 121.433 120.400 -0.211 0.000 2.334 280 K HA 0.170 4.484 4.320 -0.011 0.000 0.195 280 K C 0.887 177.275 176.600 -0.353 0.000 1.045 280 K CA 0.787 56.910 56.287 -0.274 0.000 1.004 280 K CB 0.529 32.810 32.500 -0.364 0.000 0.837 280 K HN 0.488 nan 8.250 nan 0.000 0.510 281 K N -1.353 118.777 120.400 -0.451 0.000 2.533 281 K HA 0.379 4.693 4.320 -0.011 0.000 0.284 281 K C -0.153 176.345 176.600 -0.170 0.000 1.025 281 K CA -0.138 55.969 56.287 -0.300 0.000 0.900 281 K CB 2.216 34.497 32.500 -0.365 0.000 1.519 281 K HN 0.109 nan 8.250 nan 0.000 0.432 282 G N 0.806 109.566 108.800 -0.067 0.000 2.581 282 G HA2 -0.333 3.620 3.960 -0.011 0.000 0.291 282 G HA3 -0.333 3.620 3.960 -0.011 0.000 0.291 282 G C 0.733 175.681 174.900 0.080 0.000 1.277 282 G CA 0.447 45.573 45.100 0.044 0.000 0.959 282 G HN 0.485 nan 8.290 nan 0.000 0.554 283 L N 0.216 121.529 121.223 0.149 0.000 2.046 283 L HA -0.073 4.261 4.340 -0.011 0.000 0.208 283 L C 2.997 179.978 176.870 0.185 0.000 1.077 283 L CA 1.953 56.928 54.840 0.226 0.000 0.747 283 L CB -0.597 41.613 42.059 0.251 0.000 0.896 283 L HN 0.607 nan 8.230 nan 0.000 0.432 284 E N 0.410 120.687 120.200 0.128 0.000 2.147 284 E HA -0.305 4.038 4.350 -0.011 0.000 0.199 284 E C 2.069 178.726 176.600 0.095 0.000 1.005 284 E CA 1.633 58.107 56.400 0.124 0.000 0.810 284 E CB -0.100 29.662 29.700 0.103 0.000 0.736 284 E HN 0.474 nan 8.360 nan 0.000 0.460 285 K N 0.295 120.716 120.400 0.035 0.000 2.128 285 K HA -0.045 4.268 4.320 -0.011 0.000 0.202 285 K C 2.227 178.823 176.600 -0.006 0.000 1.050 285 K CA 0.136 56.437 56.287 0.023 0.000 0.966 285 K CB -0.053 32.428 32.500 -0.031 0.000 0.759 285 K HN -0.018 nan 8.250 nan 0.000 0.454 286 L N 0.742 121.920 121.223 -0.075 0.000 2.187 286 L HA -0.130 4.203 4.340 -0.011 0.000 0.213 286 L C 0.411 176.998 176.870 -0.471 0.000 1.100 286 L CA 1.775 56.442 54.840 -0.288 0.000 0.765 286 L CB -0.126 41.727 42.059 -0.344 0.000 0.904 286 L HN 0.246 nan 8.230 nan 0.000 0.437 287 Y N -1.688 118.656 120.300 0.073 0.000 2.672 287 Y HA 0.157 4.701 4.550 -0.011 0.000 0.272 287 Y C 1.303 177.261 175.900 0.097 0.000 1.055 287 Y CA -0.404 57.744 58.100 0.080 0.000 1.151 287 Y CB 0.121 38.625 38.460 0.074 0.000 1.190 287 Y HN 0.116 nan 8.280 nan 0.000 0.574 288 D N 0.730 121.251 120.400 0.201 0.000 2.092 288 D HA -0.199 4.435 4.640 -0.011 0.000 0.193 288 D C 2.002 178.428 176.300 0.209 0.000 0.994 288 D CA 1.758 55.882 54.000 0.206 0.000 0.828 288 D CB 0.495 41.432 40.800 0.229 0.000 0.963 288 D HN -0.015 nan 8.370 nan 0.000 0.450 289 K N 0.698 121.238 120.400 0.233 0.000 2.032 289 K HA -0.219 4.095 4.320 -0.011 0.000 0.218 289 K C 2.177 178.860 176.600 0.137 0.000 1.054 289 K CA 1.287 57.688 56.287 0.189 0.000 0.941 289 K CB -0.576 32.038 32.500 0.190 0.000 0.720 289 K HN 0.303 nan 8.250 nan 0.000 0.449 290 K N 0.614 121.111 120.400 0.162 0.000 2.074 290 K HA -0.120 4.194 4.320 -0.011 0.000 0.209 290 K C 2.270 178.928 176.600 0.096 0.000 1.048 290 K CA 1.353 57.712 56.287 0.119 0.000 0.926 290 K CB -0.232 32.340 32.500 0.119 0.000 0.713 290 K HN 0.121 nan 8.250 nan 0.000 0.444 291 L N 0.734 122.029 121.223 0.121 0.000 2.341 291 L HA -0.046 4.288 4.340 -0.011 0.000 0.214 291 L C 1.144 178.096 176.870 0.136 0.000 1.115 291 L CA 0.076 54.983 54.840 0.110 0.000 0.820 291 L CB -0.195 41.938 42.059 0.124 0.000 0.944 291 L HN 0.176 nan 8.230 nan 0.000 0.452 292 Q N 0.881 120.749 119.800 0.113 0.000 2.469 292 Q HA 0.028 4.361 4.340 -0.011 0.000 0.279 292 Q C -0.477 175.587 176.000 0.107 0.000 1.097 292 Q CA 0.796 56.638 55.803 0.066 0.000 0.951 292 Q CB 0.653 29.337 28.738 -0.089 0.000 1.297 292 Q HN 0.491 nan 8.270 nan 0.000 0.465 293 H N -2.449 116.583 119.070 -0.063 0.000 2.990 293 H HA 0.707 5.256 4.556 -0.011 0.000 0.336 293 H C -1.320 173.972 175.328 -0.060 0.000 1.306 293 H CA -1.001 55.018 56.048 -0.048 0.000 1.118 293 H CB 1.608 31.354 29.762 -0.027 0.000 1.856 293 H HN 0.494 nan 8.280 nan 0.000 0.538 294 E N 0.692 120.867 120.200 -0.040 0.000 2.290 294 E HA 0.214 4.557 4.350 -0.011 0.000 0.274 294 E C -1.346 175.279 176.600 0.042 0.000 0.889 294 E CA -0.965 55.392 56.400 -0.071 0.000 0.760 294 E CB 1.965 31.627 29.700 -0.063 0.000 1.206 294 E HN 0.612 nan 8.360 nan 0.000 0.419 295 D N 1.499 121.933 120.400 0.056 0.000 2.362 295 D HA 0.324 4.958 4.640 -0.011 0.000 0.242 295 D C 0.092 176.452 176.300 0.100 0.000 1.132 295 D CA 0.479 54.535 54.000 0.093 0.000 0.907 295 D CB 1.276 42.134 40.800 0.096 0.000 1.195 295 D HN 0.461 nan 8.370 nan 0.000 0.429 296 G N -0.045 108.807 108.800 0.086 0.000 2.552 296 G HA2 0.643 4.597 3.960 -0.011 0.000 0.318 296 G HA3 0.643 4.597 3.960 -0.011 0.000 0.318 296 G C -1.431 173.565 174.900 0.160 0.000 1.240 296 G CA -0.635 44.494 45.100 0.048 0.000 1.002 296 G HN 0.531 nan 8.290 nan 0.000 0.493 297 Y N -2.360 117.971 120.300 0.053 0.000 2.592 297 Y HA 0.811 5.354 4.550 -0.011 0.000 0.334 297 Y C -0.792 175.133 175.900 0.043 0.000 1.136 297 Y CA -1.536 56.602 58.100 0.063 0.000 1.042 297 Y CB 1.583 40.123 38.460 0.133 0.000 1.325 297 Y HN 0.690 nan 8.280 nan 0.000 0.457 298 R N 1.702 122.333 120.500 0.219 0.000 2.628 298 R HA 0.826 5.160 4.340 -0.011 0.000 0.288 298 R C -2.339 174.017 176.300 0.092 0.000 0.980 298 R CA -0.916 55.248 56.100 0.107 0.000 0.891 298 R CB 2.396 32.721 30.300 0.042 0.000 1.188 298 R HN 0.735 nan 8.270 nan 0.000 0.450 299 V N 3.919 123.868 119.914 0.058 0.000 2.378 299 V HA 0.471 4.585 4.120 -0.011 0.000 0.288 299 V C -0.230 175.865 176.094 0.002 0.000 1.016 299 V CA -0.455 61.836 62.300 -0.015 0.000 0.840 299 V CB 1.405 33.199 31.823 -0.049 0.000 0.994 299 V HN 1.009 nan 8.190 nan 0.000 0.431 300 T N 2.504 117.059 114.554 0.001 0.000 2.887 300 T HA 0.783 5.126 4.350 -0.011 0.000 0.292 300 T C -0.703 173.971 174.700 -0.042 0.000 1.087 300 T CA -0.786 61.306 62.100 -0.012 0.000 1.009 300 T CB 2.096 70.947 68.868 -0.028 0.000 1.203 300 T HN 0.266 nan 8.240 nan 0.000 0.518 301 I N 1.664 122.205 120.570 -0.048 0.000 2.362 301 I HA 0.554 4.717 4.170 -0.011 0.000 0.289 301 I C -0.834 175.184 176.117 -0.165 0.000 0.994 301 I CA -1.078 60.180 61.300 -0.071 0.000 1.158 301 I CB 1.781 39.799 38.000 0.030 0.000 1.315 301 I HN 0.415 nan 8.210 nan 0.000 0.451 302 V N 4.476 124.219 119.914 -0.285 0.000 2.769 302 V HA 0.343 4.456 4.120 -0.011 0.000 0.312 302 V C -0.387 175.574 176.094 -0.223 0.000 1.061 302 V CA -0.958 61.135 62.300 -0.346 0.000 0.931 302 V CB 2.307 33.681 31.823 -0.748 0.000 1.010 302 V HN 0.574 nan 8.190 nan 0.000 0.433 303 D N 2.511 122.813 120.400 -0.164 0.000 2.312 303 D HA 0.163 4.797 4.640 -0.011 0.000 0.252 303 D C -0.440 175.812 176.300 -0.080 0.000 1.150 303 D CA -0.258 53.676 54.000 -0.109 0.000 0.870 303 D CB 1.060 41.804 40.800 -0.093 0.000 1.153 303 D HN 0.518 nan 8.370 nan 0.000 0.457 304 D N 2.439 122.806 120.400 -0.055 0.000 2.515 304 D HA -0.093 4.540 4.640 -0.011 0.000 0.232 304 D C 1.415 177.706 176.300 -0.015 0.000 1.157 304 D CA 0.445 54.434 54.000 -0.019 0.000 0.871 304 D CB 0.544 41.333 40.800 -0.019 0.000 1.200 304 D HN 0.433 nan 8.370 nan 0.000 0.466 305 N N 0.529 119.232 118.700 0.005 0.000 2.782 305 N HA -0.351 4.383 4.740 -0.011 0.000 0.218 305 N C 1.517 177.025 175.510 -0.004 0.000 0.208 305 N CA 1.964 55.015 53.050 0.001 0.000 3.966 305 N CB -1.474 37.008 38.487 -0.008 0.000 0.926 305 N HN 0.474 nan 8.380 nan 0.000 0.246 306 S N 1.395 117.083 115.700 -0.019 0.000 2.389 306 S HA -0.218 4.246 4.470 -0.011 0.000 0.231 306 S C 0.932 175.517 174.600 -0.026 0.000 1.052 306 S CA 2.367 60.551 58.200 -0.027 0.000 1.053 306 S CB -0.310 62.865 63.200 -0.042 0.000 0.886 306 S HN 0.473 nan 8.310 nan 0.000 0.456 307 N N 0.793 119.476 118.700 -0.029 0.000 2.800 307 N HA -0.132 4.602 4.740 -0.011 0.000 0.250 307 N C -0.286 175.188 175.510 -0.059 0.000 1.078 307 N CA 1.229 54.265 53.050 -0.024 0.000 0.804 307 N CB -2.027 36.474 38.487 0.024 0.000 1.135 307 N HN 0.832 nan 8.380 nan 0.000 0.565 308 T N -0.943 113.564 114.554 -0.078 0.000 2.897 308 T HA 0.569 4.912 4.350 -0.011 0.000 0.294 308 T C 0.846 175.474 174.700 -0.119 0.000 1.004 308 T CA -0.569 61.481 62.100 -0.084 0.000 1.106 308 T CB 1.538 70.359 68.868 -0.079 0.000 0.949 308 T HN 0.150 nan 8.240 nan 0.000 0.520 309 I N 2.896 123.400 120.570 -0.110 0.000 2.379 309 I HA 0.298 4.462 4.170 -0.011 0.000 0.290 309 I C 1.396 177.417 176.117 -0.160 0.000 1.063 309 I CA -0.671 60.553 61.300 -0.127 0.000 1.351 309 I CB 0.935 38.882 38.000 -0.089 0.000 1.410 309 I HN 0.952 nan 8.210 nan 0.000 0.505 310 A N 6.366 129.065 122.820 -0.202 0.000 1.935 310 A HA 0.093 4.407 4.320 -0.011 0.000 0.214 310 A C 0.727 177.954 177.584 -0.595 0.000 1.178 310 A CA 1.089 52.912 52.037 -0.357 0.000 0.640 310 A CB 0.118 18.939 19.000 -0.298 0.000 0.825 310 A HN 0.708 nan 8.150 nan 0.000 0.447 311 H N -1.909 117.117 119.070 -0.072 0.000 3.046 311 H HA 0.331 4.881 4.556 -0.010 0.000 0.363 311 H C -1.447 173.847 175.328 -0.057 0.000 1.203 311 H CA -0.458 55.554 56.048 -0.060 0.000 1.169 311 H CB 1.249 30.974 29.762 -0.061 0.000 1.851 311 H HN 0.001 nan 8.280 nan 0.000 0.546 312 T N 3.717 118.327 114.554 0.093 0.000 2.874 312 T HA 0.248 4.591 4.350 -0.011 0.000 0.321 312 T C 1.816 176.535 174.700 0.032 0.000 1.075 312 T CA -0.435 61.687 62.100 0.036 0.000 0.966 312 T CB 0.360 69.237 68.868 0.015 0.000 1.001 312 T HN 0.324 nan 8.240 nan 0.000 0.476 313 L N 2.667 123.902 121.223 0.020 0.000 2.023 313 L HA 0.265 4.598 4.340 -0.011 0.000 0.205 313 L C 0.608 177.487 176.870 0.015 0.000 1.073 313 L CA 1.238 56.078 54.840 0.001 0.000 0.745 313 L CB -0.096 41.956 42.059 -0.012 0.000 0.900 313 L HN 0.500 nan 8.230 nan 0.000 0.435 314 I N -1.151 119.439 120.570 0.033 0.000 2.769 314 I HA 0.339 4.503 4.170 -0.011 0.000 0.298 314 I C -0.780 175.352 176.117 0.025 0.000 1.128 314 I CA -0.519 60.814 61.300 0.054 0.000 1.031 314 I CB 2.728 40.812 38.000 0.140 0.000 1.235 314 I HN -0.027 nan 8.210 nan 0.000 0.423 315 E N 4.628 124.804 120.200 -0.041 0.000 2.321 315 E HA 0.340 4.684 4.350 -0.011 0.000 0.281 315 E C -1.584 174.869 176.600 -0.245 0.000 0.910 315 E CA -0.830 55.494 56.400 -0.128 0.000 0.770 315 E CB 2.376 32.032 29.700 -0.073 0.000 1.225 315 E HN 0.505 nan 8.360 nan 0.000 0.417 316 K N 4.443 124.578 120.400 -0.442 0.000 2.572 316 K HA 0.303 4.617 4.320 -0.011 0.000 0.244 316 K C -0.904 175.536 176.600 -0.268 0.000 0.965 316 K CA -0.621 55.398 56.287 -0.447 0.000 0.943 316 K CB 0.808 32.779 32.500 -0.881 0.000 1.154 316 K HN 0.367 nan 8.250 nan 0.000 0.447 317 K N 3.676 123.987 120.400 -0.149 0.000 2.524 317 K HA -0.072 4.241 4.320 -0.011 0.000 0.279 317 K C 0.179 176.741 176.600 -0.064 0.000 0.993 317 K CA 0.442 56.677 56.287 -0.086 0.000 1.030 317 K CB 0.453 32.918 32.500 -0.057 0.000 0.891 317 K HN 0.577 nan 8.250 nan 0.000 0.488 318 K N 2.244 122.624 120.400 -0.035 0.000 2.286 318 K HA 0.053 4.366 4.320 -0.011 0.000 0.256 318 K C -0.592 176.010 176.600 0.002 0.000 0.999 318 K CA 0.094 56.379 56.287 -0.003 0.000 0.908 318 K CB 0.541 33.049 32.500 0.013 0.000 0.981 318 K HN 0.333 nan 8.250 nan 0.000 0.500 319 K N 2.114 122.529 120.400 0.024 0.000 2.621 319 K HA 0.185 4.499 4.320 -0.011 0.000 0.233 319 K C -1.365 175.273 176.600 0.062 0.000 0.972 319 K CA -0.719 55.584 56.287 0.027 0.000 0.988 319 K CB 1.320 33.828 32.500 0.014 0.000 1.187 319 K HN 0.560 nan 8.250 nan 0.000 0.471 320 D N 1.294 121.718 120.400 0.040 0.000 2.362 320 D HA 0.106 4.740 4.640 -0.011 0.000 0.242 320 D C 0.683 177.013 176.300 0.051 0.000 1.132 320 D CA 0.246 54.267 54.000 0.035 0.000 0.907 320 D CB 1.276 42.072 40.800 -0.007 0.000 1.195 320 D HN 0.570 nan 8.370 nan 0.000 0.429 321 G N 1.055 109.889 108.800 0.056 0.000 2.572 321 G HA2 0.216 4.170 3.960 -0.011 0.000 0.261 321 G HA3 0.216 4.170 3.960 -0.011 0.000 0.261 321 G C 0.021 174.935 174.900 0.024 0.000 1.197 321 G CA -0.448 44.690 45.100 0.063 0.000 0.870 321 G HN 0.170 nan 8.290 nan 0.000 0.548 322 K N 1.021 121.437 120.400 0.027 0.000 2.172 322 K HA 0.237 4.550 4.320 -0.011 0.000 0.276 322 K C -0.410 176.193 176.600 0.004 0.000 1.013 322 K CA -0.602 55.691 56.287 0.011 0.000 0.913 322 K CB 1.520 34.027 32.500 0.011 0.000 1.055 322 K HN 0.428 nan 8.250 nan 0.000 0.461 323 D N 1.776 122.172 120.400 -0.008 0.000 2.382 323 D HA 0.172 4.806 4.640 -0.011 0.000 0.240 323 D C 0.193 176.481 176.300 -0.020 0.000 1.146 323 D CA 0.185 54.177 54.000 -0.013 0.000 0.897 323 D CB 0.845 41.634 40.800 -0.019 0.000 1.197 323 D HN 0.293 nan 8.370 nan 0.000 0.432 324 I N 1.418 121.973 120.570 -0.025 0.000 2.418 324 I HA 0.119 4.282 4.170 -0.011 0.000 0.287 324 I C -0.006 176.082 176.117 -0.047 0.000 1.008 324 I CA -0.597 60.671 61.300 -0.053 0.000 1.104 324 I CB 1.739 39.694 38.000 -0.076 0.000 1.264 324 I HN 0.082 nan 8.210 nan 0.000 0.438 325 Q N 7.004 126.773 119.800 -0.051 0.000 2.303 325 Q HA 0.553 4.887 4.340 -0.011 0.000 0.257 325 Q C -1.333 174.641 176.000 -0.044 0.000 0.941 325 Q CA -0.575 55.205 55.803 -0.040 0.000 0.931 325 Q CB 1.268 29.987 28.738 -0.032 0.000 1.215 325 Q HN 0.602 nan 8.270 nan 0.000 0.437 326 L N 2.015 123.214 121.223 -0.040 0.000 2.416 326 L HA 0.358 4.691 4.340 -0.011 0.000 0.262 326 L C 1.581 178.426 176.870 -0.043 0.000 1.093 326 L CA -0.472 54.343 54.840 -0.041 0.000 0.801 326 L CB 1.140 43.174 42.059 -0.042 0.000 1.191 326 L HN 0.790 nan 8.230 nan 0.000 0.459 327 T N -2.689 111.833 114.554 -0.053 0.000 3.088 327 T HA 0.120 4.464 4.350 -0.011 0.000 0.259 327 T C 0.924 175.580 174.700 -0.074 0.000 1.122 327 T CA -0.151 61.904 62.100 -0.075 0.000 1.095 327 T CB -0.100 68.686 68.868 -0.136 0.000 0.930 327 T HN 0.143 nan 8.240 nan 0.000 0.508 328 I N 3.037 123.565 120.570 -0.070 0.000 2.948 328 I HA 0.189 4.352 4.170 -0.011 0.000 0.290 328 I C 0.233 176.323 176.117 -0.044 0.000 1.226 328 I CA -0.036 61.222 61.300 -0.070 0.000 1.413 328 I CB 0.092 38.043 38.000 -0.082 0.000 1.352 328 I HN 0.302 nan 8.210 nan 0.000 0.597 329 D N 4.004 124.387 120.400 -0.028 0.000 2.462 329 D HA 0.469 5.102 4.640 -0.011 0.000 0.245 329 D C 0.667 176.964 176.300 -0.003 0.000 1.122 329 D CA -0.501 53.503 54.000 0.006 0.000 0.864 329 D CB 1.580 42.423 40.800 0.073 0.000 1.098 329 D HN 0.553 nan 8.370 nan 0.000 0.541 330 A N 4.644 127.460 122.820 -0.007 0.000 2.032 330 A HA -0.216 4.098 4.320 -0.011 0.000 0.221 330 A C 1.962 179.544 177.584 -0.003 0.000 1.165 330 A CA 1.346 53.376 52.037 -0.011 0.000 0.645 330 A CB -0.292 18.704 19.000 -0.007 0.000 0.807 330 A HN 0.630 nan 8.150 nan 0.000 0.453 331 K N -0.566 119.845 120.400 0.018 0.000 2.009 331 K HA -0.119 4.195 4.320 -0.011 0.000 0.210 331 K C 1.911 178.488 176.600 -0.038 0.000 1.049 331 K CA 1.726 58.023 56.287 0.017 0.000 0.929 331 K CB -0.386 32.167 32.500 0.088 0.000 0.714 331 K HN 0.388 nan 8.250 nan 0.000 0.440 332 V N 0.905 120.781 119.914 -0.063 0.000 2.323 332 V HA -0.224 3.889 4.120 -0.011 0.000 0.244 332 V C 2.387 178.427 176.094 -0.090 0.000 1.041 332 V CA 1.723 63.942 62.300 -0.135 0.000 1.025 332 V CB -0.578 31.154 31.823 -0.151 0.000 0.656 332 V HN 0.288 nan 8.190 nan 0.000 0.451 333 Q N 0.662 120.424 119.800 -0.064 0.000 2.077 333 Q HA -0.228 4.105 4.340 -0.011 0.000 0.206 333 Q C 2.198 178.198 176.000 0.002 0.000 0.989 333 Q CA 2.021 57.793 55.803 -0.052 0.000 0.853 333 Q CB -0.260 28.438 28.738 -0.068 0.000 0.907 333 Q HN 0.601 nan 8.270 nan 0.000 0.418 334 K N -0.844 119.559 120.400 0.006 0.000 2.001 334 K HA -0.087 4.227 4.320 -0.011 0.000 0.208 334 K C 2.373 179.004 176.600 0.051 0.000 1.048 334 K CA 1.245 57.564 56.287 0.053 0.000 0.932 334 K CB -0.392 32.127 32.500 0.031 0.000 0.715 334 K HN 0.121 nan 8.250 nan 0.000 0.437 335 S N 1.077 116.768 115.700 -0.014 0.000 2.359 335 S HA -0.117 4.346 4.470 -0.011 0.000 0.224 335 S C 1.954 176.512 174.600 -0.069 0.000 1.035 335 S CA 1.067 59.236 58.200 -0.052 0.000 1.018 335 S CB -0.220 62.921 63.200 -0.099 0.000 0.876 335 S HN 0.187 nan 8.310 nan 0.000 0.448 336 I N -0.012 120.516 120.570 -0.070 0.000 2.252 336 I HA -0.140 4.023 4.170 -0.011 0.000 0.245 336 I C 2.286 178.382 176.117 -0.036 0.000 1.102 336 I CA 1.589 62.842 61.300 -0.077 0.000 1.385 336 I CB -0.526 37.427 38.000 -0.079 0.000 1.064 336 I HN 0.417 nan 8.210 nan 0.000 0.414 337 Y N 2.426 122.680 120.300 -0.076 0.000 2.145 337 Y HA -0.252 4.292 4.550 -0.011 0.000 0.286 337 Y C 2.379 178.254 175.900 -0.041 0.000 1.145 337 Y CA 1.653 59.721 58.100 -0.053 0.000 1.148 337 Y CB -0.482 37.950 38.460 -0.046 0.000 0.981 337 Y HN 0.154 nan 8.280 nan 0.000 0.507 338 N N 0.599 119.191 118.700 -0.181 0.000 2.272 338 N HA -0.187 4.547 4.740 -0.011 0.000 0.185 338 N C 0.711 176.081 175.510 -0.234 0.000 1.014 338 N CA 1.391 54.300 53.050 -0.235 0.000 0.870 338 N CB -0.456 37.998 38.487 -0.055 0.000 0.975 338 N HN 0.501 nan 8.380 nan 0.000 0.433 339 N N -0.193 118.393 118.700 -0.190 0.000 2.276 339 N HA 0.188 4.922 4.740 -0.011 0.000 0.212 339 N C 0.619 176.023 175.510 -0.178 0.000 1.127 339 N CA 0.149 53.099 53.050 -0.167 0.000 0.834 339 N CB 0.525 38.920 38.487 -0.153 0.000 1.014 339 N HN 0.324 nan 8.380 nan 0.000 0.491 340 M N -0.815 118.653 119.600 -0.219 0.000 2.109 340 M HA 0.021 4.495 4.480 -0.011 0.000 0.372 340 M C 1.540 177.722 176.300 -0.196 0.000 0.840 340 M CA 0.059 55.265 55.300 -0.156 0.000 1.128 340 M CB 0.665 33.197 32.600 -0.113 0.000 2.136 340 M HN -0.061 nan 8.290 nan 0.000 0.723 341 K N 0.881 121.016 120.400 -0.442 0.000 2.163 341 K HA -0.199 4.114 4.320 -0.011 0.000 0.210 341 K C 0.918 177.439 176.600 -0.131 0.000 1.048 341 K CA 2.237 58.239 56.287 -0.475 0.000 0.928 341 K CB -0.579 31.479 32.500 -0.737 0.000 0.716 341 K HN 0.338 nan 8.250 nan 0.000 0.459 342 N N 0.935 119.588 118.700 -0.079 0.000 2.424 342 N HA 0.003 4.736 4.740 -0.011 0.000 0.178 342 N C -0.301 175.229 175.510 0.034 0.000 1.060 342 N CA 0.541 53.588 53.050 -0.004 0.000 0.901 342 N CB 0.061 38.550 38.487 0.003 0.000 0.979 342 N HN 0.356 nan 8.380 nan 0.000 0.451 343 D N 0.216 120.644 120.400 0.046 0.000 2.294 343 D HA 0.030 4.663 4.640 -0.011 0.000 0.250 343 D C -0.423 175.944 176.300 0.111 0.000 1.058 343 D CA -0.334 53.723 54.000 0.095 0.000 0.950 343 D CB 1.299 42.194 40.800 0.158 0.000 1.158 343 D HN 0.036 nan 8.370 nan 0.000 0.453 344 Y N 0.538 120.836 120.300 -0.004 0.000 2.336 344 Y HA 0.449 4.993 4.550 -0.011 0.000 0.335 344 Y C 0.256 176.133 175.900 -0.038 0.000 1.046 344 Y CA 0.037 58.127 58.100 -0.016 0.000 1.198 344 Y CB 0.472 38.919 38.460 -0.023 0.000 1.182 344 Y HN 0.545 nan 8.280 nan 0.000 0.502 345 G N 2.837 111.562 108.800 -0.125 0.000 2.343 345 G HA2 0.406 4.359 3.960 -0.011 0.000 0.289 345 G HA3 0.406 4.359 3.960 -0.011 0.000 0.289 345 G C -1.702 173.112 174.900 -0.143 0.000 1.295 345 G CA -0.486 44.577 45.100 -0.062 0.000 0.869 345 G HN 1.128 nan 8.290 nan 0.000 0.522 346 S N -1.445 114.185 115.700 -0.117 0.000 2.568 346 S HA 0.891 5.355 4.470 -0.011 0.000 0.293 346 S C -0.126 174.442 174.600 -0.053 0.000 1.089 346 S CA 0.001 58.169 58.200 -0.054 0.000 0.945 346 S CB 2.145 65.347 63.200 0.004 0.000 1.077 346 S HN 2.219 nan 8.310 nan 0.000 0.485 347 G N 1.265 110.055 108.800 -0.017 0.000 2.702 347 G HA2 0.623 4.576 3.960 -0.011 0.000 0.295 347 G HA3 0.623 4.576 3.960 -0.011 0.000 0.295 347 G C -0.653 174.216 174.900 -0.052 0.000 1.446 347 G CA -0.580 44.497 45.100 -0.038 0.000 0.983 347 G HN 1.122 nan 8.290 nan 0.000 0.520 348 T N -1.081 113.452 114.554 -0.035 0.000 2.909 348 T HA 0.870 5.213 4.350 -0.011 0.000 0.299 348 T C -0.406 174.267 174.700 -0.045 0.000 1.073 348 T CA -0.544 61.517 62.100 -0.064 0.000 0.999 348 T CB 2.275 71.127 68.868 -0.027 0.000 1.098 348 T HN 1.593 nan 8.240 nan 0.000 0.477 349 A N 1.981 124.763 122.820 -0.063 0.000 2.539 349 A HA 0.920 5.233 4.320 -0.011 0.000 0.296 349 A C -1.308 176.266 177.584 -0.017 0.000 1.073 349 A CA -0.942 51.078 52.037 -0.029 0.000 0.700 349 A CB 1.522 20.496 19.000 -0.043 0.000 1.296 349 A HN 1.188 nan 8.150 nan 0.000 0.405 350 I N -0.380 120.203 120.570 0.022 0.000 3.102 350 I HA 0.459 4.622 4.170 -0.011 0.000 0.310 350 I C -1.370 174.808 176.117 0.101 0.000 1.246 350 I CA -0.701 60.619 61.300 0.033 0.000 0.979 350 I CB 2.332 40.333 38.000 0.002 0.000 1.267 350 I HN 0.897 nan 8.210 nan 0.000 0.451 351 H N 6.570 125.640 119.070 -0.001 0.000 2.724 351 H HA 0.444 4.993 4.556 -0.011 0.000 0.278 351 H C -2.255 173.081 175.328 0.013 0.000 1.159 351 H CA -2.160 53.900 56.048 0.021 0.000 1.254 351 H CB 1.107 30.876 29.762 0.012 0.000 1.412 351 H HN 0.209 nan 8.280 nan 0.000 0.488 352 P HA -0.285 nan 4.420 nan 0.000 0.219 352 P C 1.140 178.327 177.300 -0.188 0.000 1.158 352 P CA 1.570 64.551 63.100 -0.199 0.000 0.895 352 P CB 0.453 32.009 31.700 -0.241 0.000 0.792 353 Q N -1.202 118.390 119.800 -0.346 0.000 2.030 353 Q HA -0.134 4.200 4.340 -0.011 0.000 0.204 353 Q C 2.203 178.201 176.000 -0.004 0.000 0.986 353 Q CA 2.583 58.283 55.803 -0.171 0.000 0.843 353 Q CB -1.801 26.824 28.738 -0.188 0.000 0.904 353 Q HN 0.431 nan 8.270 nan 0.000 0.420 354 T N -5.416 109.198 114.554 0.100 0.000 3.039 354 T HA 0.385 4.728 4.350 -0.011 0.000 0.250 354 T C 1.500 176.331 174.700 0.217 0.000 1.052 354 T CA 0.583 62.806 62.100 0.205 0.000 1.125 354 T CB 0.455 69.499 68.868 0.293 0.000 0.908 354 T HN 0.427 nan 8.240 nan 0.000 0.473 355 G N 1.412 110.300 108.800 0.147 0.000 2.179 355 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.220 355 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.220 355 G C -0.236 174.637 174.900 -0.046 0.000 0.990 355 G CA -0.109 45.063 45.100 0.120 0.000 0.646 355 G HN 0.665 nan 8.290 nan 0.000 0.517 356 E N 0.461 120.585 120.200 -0.127 0.000 2.415 356 E HA 0.393 4.737 4.350 -0.011 0.000 0.263 356 E C 0.458 176.972 176.600 -0.142 0.000 0.995 356 E CA -0.037 56.160 56.400 -0.338 0.000 0.915 356 E CB 0.751 30.338 29.700 -0.187 0.000 0.951 356 E HN 0.391 nan 8.360 nan 0.000 0.449 357 L N 4.530 125.652 121.223 -0.168 0.000 2.278 357 L HA 0.089 4.422 4.340 -0.011 0.000 0.287 357 L C 1.040 177.860 176.870 -0.083 0.000 1.072 357 L CA -0.151 54.633 54.840 -0.093 0.000 0.819 357 L CB 0.406 42.418 42.059 -0.079 0.000 1.176 357 L HN 0.562 nan 8.230 nan 0.000 0.435 358 L N 3.489 124.683 121.223 -0.047 0.000 2.375 358 L HA 0.285 4.619 4.340 -0.011 0.000 0.215 358 L C 0.788 177.614 176.870 -0.073 0.000 1.108 358 L CA 0.295 55.117 54.840 -0.030 0.000 0.830 358 L CB -0.058 42.026 42.059 0.041 0.000 0.959 358 L HN 0.740 nan 8.230 nan 0.000 0.457 359 A N 0.196 122.947 122.820 -0.115 0.000 2.566 359 A HA 0.706 5.019 4.320 -0.011 0.000 0.297 359 A C -1.381 176.042 177.584 -0.267 0.000 1.059 359 A CA -0.353 51.583 52.037 -0.167 0.000 0.691 359 A CB 1.202 20.123 19.000 -0.132 0.000 1.282 359 A HN 0.035 nan 8.150 nan 0.000 0.401 360 L N 2.661 123.632 121.223 -0.420 0.000 2.485 360 L HA 0.489 4.822 4.340 -0.011 0.000 0.260 360 L C -1.032 175.398 176.870 -0.734 0.000 0.998 360 L CA -0.545 53.780 54.840 -0.858 0.000 0.883 360 L CB 1.561 42.779 42.059 -1.402 0.000 1.196 360 L HN 0.481 nan 8.230 nan 0.000 0.443 361 V N 0.942 120.669 119.914 -0.312 0.000 2.715 361 V HA 0.600 4.714 4.120 -0.011 0.000 0.310 361 V C -0.153 176.040 176.094 0.164 0.000 1.054 361 V CA -0.488 61.800 62.300 -0.019 0.000 0.928 361 V CB 2.163 33.997 31.823 0.019 0.000 1.007 361 V HN 0.637 nan 8.190 nan 0.000 0.437 362 S N 2.343 118.131 115.700 0.148 0.000 2.672 362 S HA 0.722 5.185 4.470 -0.011 0.000 0.291 362 S C -0.467 174.092 174.600 -0.068 0.000 1.145 362 S CA -0.387 57.770 58.200 -0.072 0.000 1.013 362 S CB 1.281 64.192 63.200 -0.483 0.000 1.017 362 S HN 1.039 nan 8.310 nan 0.000 0.487 363 T N 3.072 117.585 114.554 -0.070 0.000 2.908 363 T HA 0.762 5.106 4.350 -0.011 0.000 0.290 363 T C -3.145 171.500 174.700 -0.093 0.000 1.034 363 T CA -2.301 59.803 62.100 0.006 0.000 1.010 363 T CB 1.485 70.370 68.868 0.029 0.000 1.068 363 T HN 0.307 nan 8.240 nan 0.000 0.481 364 P HA 0.390 nan 4.420 nan 0.000 0.274 364 P C -0.321 177.103 177.300 0.206 0.000 1.256 364 P CA -0.445 62.718 63.100 0.106 0.000 0.795 364 P CB 0.676 32.436 31.700 0.101 0.000 1.038 365 S N -0.211 115.649 115.700 0.268 0.000 2.776 365 S HA 0.794 5.258 4.470 -0.011 0.000 0.306 365 S C -1.380 173.320 174.600 0.166 0.000 1.114 365 S CA -0.451 57.896 58.200 0.245 0.000 0.973 365 S CB 0.241 63.505 63.200 0.107 0.000 1.250 365 S HN 0.449 nan 8.310 nan 0.000 0.549 366 Y N -0.849 119.397 120.300 -0.090 0.000 2.689 366 Y HA 0.617 5.161 4.550 -0.011 0.000 0.333 366 Y C -1.081 174.720 175.900 -0.165 0.000 1.190 366 Y CA -1.201 56.840 58.100 -0.098 0.000 1.063 366 Y CB 0.565 38.956 38.460 -0.115 0.000 1.294 366 Y HN 0.432 nan 8.280 nan 0.000 0.466 367 D N 1.602 122.060 120.400 0.096 0.000 2.313 367 D HA 0.216 4.849 4.640 -0.011 0.000 0.239 367 D C 1.113 177.414 176.300 0.002 0.000 1.142 367 D CA 0.028 54.017 54.000 -0.017 0.000 0.847 367 D CB 2.174 43.038 40.800 0.107 0.000 1.082 367 D HN 0.689 nan 8.370 nan 0.000 0.480 368 V N 2.654 122.359 119.914 -0.349 0.000 2.809 368 V HA -0.166 3.947 4.120 -0.011 0.000 0.256 368 V C 1.660 177.539 176.094 -0.359 0.000 1.080 368 V CA 0.894 62.949 62.300 -0.408 0.000 1.102 368 V CB -1.223 30.259 31.823 -0.568 0.000 0.705 368 V HN 0.539 nan 8.190 nan 0.000 0.475 369 Y N 1.426 121.656 120.300 -0.117 0.000 2.114 369 Y HA -0.087 4.457 4.550 -0.011 0.000 0.282 369 Y C 0.475 176.162 175.900 -0.355 0.000 1.165 369 Y CA 2.213 60.133 58.100 -0.301 0.000 1.148 369 Y CB -1.998 36.394 38.460 -0.114 0.000 0.972 369 Y HN 0.363 nan 8.280 nan 0.000 0.504 370 P HA -0.181 nan 4.420 nan 0.000 0.218 370 P C 1.006 178.221 177.300 -0.143 0.000 1.148 370 P CA 1.571 64.672 63.100 0.002 0.000 0.822 370 P CB -0.220 31.497 31.700 0.029 0.000 0.784 371 F N -1.975 117.771 119.950 -0.340 0.000 2.407 371 F HA -0.010 4.510 4.527 -0.011 0.000 0.299 371 F C 2.295 177.813 175.800 -0.470 0.000 1.097 371 F CA 1.216 58.914 58.000 -0.503 0.000 1.422 371 F CB -0.805 37.610 39.000 -0.976 0.000 1.067 371 F HN -0.116 nan 8.300 nan 0.000 0.539 372 M N -2.186 117.240 119.600 -0.290 0.000 2.325 372 M HA -0.099 4.375 4.480 -0.011 0.000 0.265 372 M C 1.423 177.743 176.300 0.032 0.000 1.094 372 M CA 1.518 56.719 55.300 -0.164 0.000 1.161 372 M CB -0.328 32.068 32.600 -0.340 0.000 1.358 372 M HN 0.117 nan 8.290 nan 0.000 0.446 373 Y N 0.196 120.538 120.300 0.070 0.000 2.478 373 Y HA 0.384 4.927 4.550 -0.011 0.000 0.261 373 Y C 1.082 176.967 175.900 -0.025 0.000 1.127 373 Y CA -0.366 57.760 58.100 0.043 0.000 1.288 373 Y CB 0.325 38.828 38.460 0.072 0.000 1.084 373 Y HN 0.321 nan 8.280 nan 0.000 0.530 374 G N 2.048 110.865 108.800 0.029 0.000 2.788 374 G HA2 -0.085 3.869 3.960 -0.011 0.000 0.686 374 G HA3 -0.085 3.869 3.960 -0.011 0.000 0.686 374 G C -0.862 173.977 174.900 -0.102 0.000 1.147 374 G CA -0.342 44.710 45.100 -0.079 0.000 0.755 374 G HN 0.207 nan 8.290 nan 0.000 0.634 375 M N 0.203 119.694 119.600 -0.181 0.000 2.664 375 M HA 0.878 5.352 4.480 -0.011 0.000 0.279 375 M C 0.382 176.598 176.300 -0.140 0.000 1.275 375 M CA -0.512 54.695 55.300 -0.155 0.000 0.829 375 M CB 1.939 34.418 32.600 -0.203 0.000 1.727 375 M HN 1.610 nan 8.290 nan 0.000 0.459 376 S N 0.248 115.888 115.700 -0.099 0.000 2.617 376 S HA 0.331 4.794 4.470 -0.011 0.000 0.269 376 S C 0.105 174.676 174.600 -0.049 0.000 1.292 376 S CA -0.234 57.922 58.200 -0.075 0.000 1.010 376 S CB 0.748 63.912 63.200 -0.060 0.000 0.944 376 S HN 0.843 nan 8.310 nan 0.000 0.536 377 N N 1.335 120.017 118.700 -0.030 0.000 2.120 377 N HA -0.077 4.656 4.740 -0.011 0.000 0.188 377 N C 1.348 176.875 175.510 0.027 0.000 1.024 377 N CA 1.496 54.556 53.050 0.017 0.000 0.852 377 N CB -0.446 38.047 38.487 0.009 0.000 1.003 377 N HN 0.733 nan 8.380 nan 0.000 0.424 378 E N 0.709 120.908 120.200 -0.001 0.000 2.219 378 E HA -0.175 4.168 4.350 -0.011 0.000 0.198 378 E C 1.462 178.056 176.600 -0.011 0.000 0.998 378 E CA 1.027 57.423 56.400 -0.006 0.000 0.818 378 E CB -0.079 29.613 29.700 -0.013 0.000 0.741 378 E HN 0.538 nan 8.360 nan 0.000 0.477 379 E N -1.028 119.166 120.200 -0.011 0.000 2.075 379 E HA -0.095 4.248 4.350 -0.011 0.000 0.190 379 E C 1.623 178.219 176.600 -0.006 0.000 0.969 379 E CA 0.459 56.849 56.400 -0.018 0.000 0.815 379 E CB -0.166 29.511 29.700 -0.037 0.000 0.776 379 E HN 0.284 nan 8.360 nan 0.000 0.457 380 Y N 2.271 122.491 120.300 -0.134 0.000 2.352 380 Y HA -0.104 4.440 4.550 -0.011 0.000 0.292 380 Y C 1.632 177.486 175.900 -0.076 0.000 1.136 380 Y CA 1.144 59.153 58.100 -0.152 0.000 1.227 380 Y CB 0.055 38.394 38.460 -0.202 0.000 0.991 380 Y HN -0.012 nan 8.280 nan 0.000 0.545 381 N N -0.025 118.618 118.700 -0.095 0.000 2.333 381 N HA -0.127 4.606 4.740 -0.011 0.000 0.178 381 N C 1.813 177.243 175.510 -0.133 0.000 1.018 381 N CA 0.596 53.562 53.050 -0.139 0.000 0.882 381 N CB -0.210 38.254 38.487 -0.039 0.000 0.984 381 N HN 0.188 nan 8.380 nan 0.000 0.434 382 K N 1.829 122.176 120.400 -0.088 0.000 2.074 382 K HA -0.040 4.273 4.320 -0.011 0.000 0.209 382 K C 1.931 178.484 176.600 -0.078 0.000 1.048 382 K CA 0.885 57.136 56.287 -0.059 0.000 0.926 382 K CB -0.388 32.093 32.500 -0.030 0.000 0.713 382 K HN 0.220 nan 8.250 nan 0.000 0.444 383 L N 0.411 121.557 121.223 -0.127 0.000 2.109 383 L HA -0.113 4.220 4.340 -0.011 0.000 0.207 383 L C 2.457 179.217 176.870 -0.185 0.000 1.086 383 L CA 1.653 56.412 54.840 -0.135 0.000 0.760 383 L CB -0.824 41.147 42.059 -0.147 0.000 0.910 383 L HN 0.257 nan 8.230 nan 0.000 0.437 384 T N -3.374 111.000 114.554 -0.299 0.000 2.951 384 T HA -0.117 4.226 4.350 -0.011 0.000 0.268 384 T C 1.483 176.109 174.700 -0.125 0.000 1.073 384 T CA 1.000 62.948 62.100 -0.252 0.000 1.134 384 T CB -0.140 68.525 68.868 -0.338 0.000 0.884 384 T HN 0.385 nan 8.240 nan 0.000 0.479 385 E N 0.907 121.046 120.200 -0.100 0.000 2.400 385 E HA 0.077 4.420 4.350 -0.011 0.000 0.195 385 E C 0.398 176.982 176.600 -0.027 0.000 1.012 385 E CA -0.200 56.169 56.400 -0.051 0.000 0.875 385 E CB 0.106 29.780 29.700 -0.043 0.000 0.859 385 E HN 0.446 nan 8.360 nan 0.000 0.498 386 D N 1.991 122.375 120.400 -0.027 0.000 2.472 386 D HA -0.084 4.550 4.640 -0.011 0.000 0.248 386 D C 0.715 177.030 176.300 0.025 0.000 1.174 386 D CA 0.475 54.477 54.000 0.003 0.000 0.883 386 D CB 0.855 41.662 40.800 0.011 0.000 1.149 386 D HN -0.032 nan 8.370 nan 0.000 0.488 387 K N 3.127 123.546 120.400 0.033 0.000 2.362 387 K HA -0.106 4.208 4.320 -0.011 0.000 0.200 387 K C 1.285 177.951 176.600 0.110 0.000 1.046 387 K CA 0.758 57.073 56.287 0.047 0.000 0.952 387 K CB 0.257 32.771 32.500 0.022 0.000 0.753 387 K HN 0.310 nan 8.250 nan 0.000 0.466 388 K N 0.583 121.062 120.400 0.131 0.000 2.459 388 K HA -0.023 4.291 4.320 -0.011 0.000 0.193 388 K C -0.527 176.195 176.600 0.204 0.000 1.030 388 K CA 0.376 56.810 56.287 0.246 0.000 1.026 388 K CB 0.232 32.831 32.500 0.165 0.000 0.809 388 K HN 0.176 nan 8.250 nan 0.000 0.504 389 E N -0.158 120.111 120.200 0.115 0.000 2.271 389 E HA -0.160 4.184 4.350 -0.011 0.000 0.223 389 E C -1.997 174.608 176.600 0.009 0.000 1.223 389 E CA -0.032 56.397 56.400 0.049 0.000 0.704 389 E CB -0.771 28.977 29.700 0.080 0.000 1.194 389 E HN 0.318 nan 8.360 nan 0.000 0.375 390 P HA -0.182 nan 4.420 nan 0.000 0.217 390 P C 1.194 178.664 177.300 0.283 0.000 1.148 390 P CA 0.949 64.146 63.100 0.162 0.000 0.828 390 P CB 0.194 31.999 31.700 0.174 0.000 0.783 391 L N -1.691 119.567 121.223 0.058 0.000 2.551 391 L HA 0.051 4.385 4.340 -0.011 0.000 0.228 391 L C 1.323 178.251 176.870 0.097 0.000 1.153 391 L CA 0.412 55.228 54.840 -0.039 0.000 0.851 391 L CB -1.478 40.468 42.059 -0.189 0.000 0.959 391 L HN 0.017 nan 8.230 nan 0.000 0.451 392 L N 0.217 121.473 121.223 0.055 0.000 2.305 392 L HA 0.253 4.586 4.340 -0.011 0.000 0.281 392 L C 0.418 177.180 176.870 -0.180 0.000 1.085 392 L CA 0.118 54.931 54.840 -0.046 0.000 0.813 392 L CB 0.462 42.467 42.059 -0.091 0.000 1.157 392 L HN 0.024 nan 8.230 nan 0.000 0.436 393 N N 3.367 121.928 118.700 -0.232 0.000 2.663 393 N HA 0.051 4.784 4.740 -0.011 0.000 0.250 393 N C 0.529 175.709 175.510 -0.551 0.000 1.129 393 N CA -0.003 52.732 53.050 -0.525 0.000 0.995 393 N CB 0.579 38.767 38.487 -0.498 0.000 1.324 393 N HN 0.568 nan 8.380 nan 0.000 0.512 394 K N 1.321 121.428 120.400 -0.489 0.000 2.280 394 K HA -0.098 4.216 4.320 -0.011 0.000 0.202 394 K C 1.194 177.696 176.600 -0.163 0.000 1.047 394 K CA 1.219 57.326 56.287 -0.299 0.000 0.942 394 K CB -0.200 32.123 32.500 -0.295 0.000 0.739 394 K HN 0.632 nan 8.250 nan 0.000 0.457 395 F N -0.764 119.125 119.950 -0.102 0.000 2.789 395 F HA 0.154 4.674 4.527 -0.011 0.000 0.300 395 F C 1.840 177.718 175.800 0.130 0.000 1.132 395 F CA -0.110 57.898 58.000 0.012 0.000 1.404 395 F CB -0.175 38.834 39.000 0.015 0.000 1.114 395 F HN -0.061 nan 8.300 nan 0.000 0.584 396 Q N 1.868 121.520 119.800 -0.247 0.000 2.391 396 Q HA 0.176 4.510 4.340 -0.011 0.000 0.211 396 Q C 1.023 176.787 176.000 -0.395 0.000 0.908 396 Q CA 0.178 55.884 55.803 -0.163 0.000 0.920 396 Q CB 0.268 28.726 28.738 -0.465 0.000 1.056 396 Q HN 0.716 nan 8.270 nan 0.000 0.523 397 I N -0.472 119.880 120.570 -0.363 0.000 2.934 397 I HA 0.411 4.575 4.170 -0.011 0.000 0.315 397 I C 0.064 176.229 176.117 0.081 0.000 0.997 397 I CA -0.904 60.253 61.300 -0.238 0.000 1.184 397 I CB 1.354 39.295 38.000 -0.098 0.000 1.400 397 I HN -0.131 nan 8.210 nan 0.000 0.549 398 T N 0.306 114.985 114.554 0.208 0.000 2.875 398 T HA 0.546 4.890 4.350 -0.011 0.000 0.284 398 T C -0.187 174.629 174.700 0.194 0.000 0.995 398 T CA -0.480 61.748 62.100 0.213 0.000 1.060 398 T CB 1.687 70.687 68.868 0.220 0.000 0.967 398 T HN 0.896 nan 8.240 nan 0.000 0.476 399 T N 0.638 115.323 114.554 0.218 0.000 2.742 399 T HA 0.592 4.935 4.350 -0.011 0.000 0.282 399 T C -0.543 174.302 174.700 0.243 0.000 1.025 399 T CA -0.672 61.566 62.100 0.229 0.000 1.020 399 T CB 1.612 70.639 68.868 0.266 0.000 1.317 399 T HN 0.844 nan 8.240 nan 0.000 0.538 400 S N 1.467 117.321 115.700 0.257 0.000 2.513 400 S HA 0.411 4.874 4.470 -0.011 0.000 0.276 400 S C -1.399 173.370 174.600 0.282 0.000 1.254 400 S CA -1.578 56.752 58.200 0.216 0.000 1.053 400 S CB 1.085 64.393 63.200 0.179 0.000 0.958 400 S HN 0.573 nan 8.310 nan 0.000 0.491 401 P HA 0.144 nan 4.420 nan 0.000 0.225 401 P C 0.980 178.080 177.300 -0.333 0.000 1.156 401 P CA 0.910 63.831 63.100 -0.297 0.000 0.787 401 P CB -0.625 30.932 31.700 -0.237 0.000 0.802 405 Q N 2.550 122.259 119.800 -0.152 0.000 2.112 405 Q HA -0.060 4.273 4.340 -0.011 0.000 0.206 405 Q C 1.911 177.834 176.000 -0.129 0.000 0.987 405 Q CA 2.425 58.168 55.803 -0.100 0.000 0.858 405 Q CB -0.562 28.148 28.738 -0.047 0.000 0.905 405 Q HN 0.736 nan 8.270 nan 0.000 0.420 406 K N -0.172 120.088 120.400 -0.234 0.000 2.077 406 K HA -0.204 4.109 4.320 -0.011 0.000 0.213 406 K C 1.926 178.282 176.600 -0.406 0.000 1.051 406 K CA 1.677 57.642 56.287 -0.537 0.000 0.929 406 K CB -0.454 31.426 32.500 -1.033 0.000 0.715 406 K HN 0.287 nan 8.250 nan 0.000 0.451 407 I N 1.484 121.871 120.570 -0.304 0.000 2.335 407 I HA -0.244 3.920 4.170 -0.011 0.000 0.251 407 I C 2.215 178.177 176.117 -0.259 0.000 1.129 407 I CA 1.488 62.603 61.300 -0.307 0.000 1.402 407 I CB -0.982 36.688 38.000 -0.551 0.000 1.069 407 I HN 0.205 nan 8.210 nan 0.000 0.424 408 L N -0.430 120.665 121.223 -0.214 0.000 2.044 408 L HA -0.125 4.208 4.340 -0.011 0.000 0.205 408 L C 2.525 179.335 176.870 -0.100 0.000 1.075 408 L CA 1.296 56.031 54.840 -0.175 0.000 0.747 408 L CB -1.520 40.444 42.059 -0.158 0.000 0.903 408 L HN 0.127 nan 8.230 nan 0.000 0.435 409 T N 0.719 115.264 114.554 -0.015 0.000 2.685 409 T HA -0.251 4.092 4.350 -0.011 0.000 0.268 409 T C 2.051 176.858 174.700 0.178 0.000 1.034 409 T CA 1.728 63.926 62.100 0.163 0.000 1.149 409 T CB -0.296 68.744 68.868 0.287 0.000 0.860 409 T HN 0.468 nan 8.240 nan 0.000 0.449 410 A N 1.079 123.988 122.820 0.149 0.000 1.933 410 A HA -0.037 4.276 4.320 -0.011 0.000 0.218 410 A C 2.342 179.970 177.584 0.074 0.000 1.175 410 A CA 1.503 53.657 52.037 0.194 0.000 0.628 410 A CB -0.633 18.483 19.000 0.193 0.000 0.814 410 A HN 0.482 nan 8.150 nan 0.000 0.444 411 M N -0.596 118.994 119.600 -0.017 0.000 2.067 411 M HA -0.108 4.366 4.480 -0.011 0.000 0.260 411 M C 2.142 178.418 176.300 -0.039 0.000 1.069 411 M CA 1.705 56.972 55.300 -0.056 0.000 1.117 411 M CB -0.640 31.887 32.600 -0.122 0.000 1.334 411 M HN 0.377 nan 8.290 nan 0.000 0.407 412 I N 0.208 120.745 120.570 -0.054 0.000 2.151 412 I HA -0.248 3.916 4.170 -0.011 0.000 0.243 412 I C 2.659 178.787 176.117 0.019 0.000 1.080 412 I CA 1.617 62.886 61.300 -0.053 0.000 1.339 412 I CB -1.212 36.718 38.000 -0.117 0.000 1.039 412 I HN 0.410 nan 8.210 nan 0.000 0.409 413 G N 1.262 110.108 108.800 0.077 0.000 2.459 413 G HA2 -0.217 3.736 3.960 -0.011 0.000 0.217 413 G HA3 -0.217 3.736 3.960 -0.011 0.000 0.217 413 G C 1.679 176.617 174.900 0.063 0.000 1.183 413 G CA 0.639 45.800 45.100 0.101 0.000 0.776 413 G HN 0.303 nan 8.290 nan 0.000 0.552 414 L N 0.554 121.809 121.223 0.053 0.000 2.261 414 L HA -0.096 4.238 4.340 -0.011 0.000 0.216 414 L C 2.587 179.463 176.870 0.010 0.000 1.114 414 L CA 1.099 55.957 54.840 0.030 0.000 0.777 414 L CB -0.359 41.712 42.059 0.020 0.000 0.910 414 L HN 0.267 nan 8.230 nan 0.000 0.440 415 N N 0.367 119.068 118.700 0.001 0.000 2.148 415 N HA -0.146 4.587 4.740 -0.011 0.000 0.186 415 N C 1.458 176.967 175.510 -0.000 0.000 1.031 415 N CA 1.209 54.252 53.050 -0.011 0.000 0.848 415 N CB -0.040 38.429 38.487 -0.030 0.000 1.005 415 N HN 0.165 nan 8.380 nan 0.000 0.427 416 N N 1.004 119.711 118.700 0.012 0.000 2.571 416 N HA -0.038 4.696 4.740 -0.011 0.000 0.189 416 N C -0.067 175.456 175.510 0.021 0.000 1.154 416 N CA 0.409 53.471 53.050 0.019 0.000 0.907 416 N CB 0.209 38.717 38.487 0.035 0.000 0.977 416 N HN 0.261 nan 8.380 nan 0.000 0.449 417 K N -1.360 119.051 120.400 0.019 0.000 3.529 417 K HA -0.162 4.151 4.320 -0.011 0.000 0.313 417 K C 1.016 177.628 176.600 0.020 0.000 1.316 417 K CA 1.537 57.833 56.287 0.016 0.000 0.988 417 K CB -2.333 30.172 32.500 0.010 0.000 1.252 417 K HN 0.507 nan 8.250 nan 0.000 0.438 418 T N -0.847 113.727 114.554 0.033 0.000 3.308 418 T HA 0.290 4.633 4.350 -0.011 0.000 0.255 418 T C 0.771 175.491 174.700 0.034 0.000 1.162 418 T CA 0.192 62.313 62.100 0.036 0.000 1.031 418 T CB 0.045 68.946 68.868 0.055 0.000 0.973 418 T HN 0.297 nan 8.240 nan 0.000 0.544 419 L N 1.536 122.780 121.223 0.035 0.000 2.526 419 L HA 0.530 4.864 4.340 -0.011 0.000 0.263 419 L C -2.020 174.868 176.870 0.031 0.000 0.943 419 L CA -0.610 54.255 54.840 0.041 0.000 0.859 419 L CB 2.103 44.220 42.059 0.097 0.000 1.313 419 L HN 0.358 nan 8.230 nan 0.000 0.406 420 D N 1.097 121.506 120.400 0.016 0.000 2.825 420 D HA 0.150 4.783 4.640 -0.011 0.000 0.327 420 D C 0.033 176.333 176.300 -0.001 0.000 1.277 420 D CA -0.082 53.923 54.000 0.007 0.000 0.950 420 D CB 0.738 41.535 40.800 -0.005 0.000 1.438 420 D HN 0.575 nan 8.370 nan 0.000 0.526 421 D N -0.595 119.799 120.400 -0.010 0.000 2.309 421 D HA -0.115 4.518 4.640 -0.011 0.000 0.212 421 D C 0.974 177.255 176.300 -0.033 0.000 0.968 421 D CA 1.151 55.139 54.000 -0.020 0.000 0.882 421 D CB -0.075 40.713 40.800 -0.019 0.000 0.918 421 D HN 0.326 nan 8.370 nan 0.000 0.503 422 K N -0.630 119.749 120.400 -0.035 0.000 2.353 422 K HA 0.135 4.448 4.320 -0.011 0.000 0.195 422 K C 0.017 176.575 176.600 -0.071 0.000 1.031 422 K CA -0.021 56.237 56.287 -0.048 0.000 1.079 422 K CB 0.672 33.147 32.500 -0.042 0.000 0.857 422 K HN -0.006 nan 8.250 nan 0.000 0.535 423 T N 1.125 115.635 114.554 -0.074 0.000 2.902 423 T HA 0.110 4.454 4.350 -0.011 0.000 0.301 423 T C -0.100 174.505 174.700 -0.158 0.000 1.012 423 T CA 0.260 62.273 62.100 -0.145 0.000 1.151 423 T CB 0.848 69.647 68.868 -0.115 0.000 0.946 423 T HN 0.009 nan 8.240 nan 0.000 0.542 424 S N 2.268 117.769 115.700 -0.333 0.000 2.550 424 S HA 0.675 5.139 4.470 -0.011 0.000 0.270 424 S C -2.009 172.288 174.600 -0.505 0.000 1.145 424 S CA -0.786 57.262 58.200 -0.253 0.000 0.852 424 S CB 0.956 64.089 63.200 -0.110 0.000 1.119 424 S HN 0.615 nan 8.310 nan 0.000 0.465 425 Y N 1.116 121.400 120.300 -0.027 0.000 2.492 425 Y HA 0.472 5.015 4.550 -0.011 0.000 0.346 425 Y C -0.084 175.757 175.900 -0.099 0.000 0.997 425 Y CA -0.983 57.025 58.100 -0.154 0.000 1.025 425 Y CB 1.863 40.106 38.460 -0.361 0.000 1.263 425 Y HN 0.581 nan 8.280 nan 0.000 0.454 426 K N 4.199 124.641 120.400 0.070 0.000 2.276 426 K HA 0.556 4.869 4.320 -0.011 0.000 0.285 426 K C -1.415 175.179 176.600 -0.011 0.000 1.062 426 K CA -0.022 56.281 56.287 0.026 0.000 0.918 426 K CB 0.280 32.797 32.500 0.028 0.000 1.055 426 K HN 0.598 nan 8.250 nan 0.000 0.477 427 I N 3.549 124.114 120.570 -0.008 0.000 2.533 427 I HA 0.285 4.449 4.170 -0.011 0.000 0.290 427 I C -1.288 174.832 176.117 0.005 0.000 1.056 427 I CA -0.954 60.330 61.300 -0.027 0.000 1.057 427 I CB 2.246 40.215 38.000 -0.052 0.000 1.240 427 I HN 0.609 nan 8.210 nan 0.000 0.423 428 D N 4.206 124.621 120.400 0.025 0.000 2.896 428 D HA 0.673 5.307 4.640 -0.011 0.000 0.241 428 D C 0.094 176.410 176.300 0.027 0.000 1.188 428 D CA -0.083 53.930 54.000 0.021 0.000 0.879 428 D CB 2.143 42.956 40.800 0.022 0.000 1.553 428 D HN 0.926 nan 8.370 nan 0.000 0.515 429 G N 1.354 110.161 108.800 0.012 0.000 2.660 429 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.215 429 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.215 429 G C 0.329 175.236 174.900 0.011 0.000 1.345 429 G CA -0.549 44.557 45.100 0.010 0.000 0.877 429 G HN 0.391 nan 8.290 nan 0.000 0.549 430 K N 0.392 120.799 120.400 0.012 0.000 2.211 430 K HA 0.203 4.517 4.320 -0.011 0.000 0.201 430 K C 1.487 178.106 176.600 0.030 0.000 1.052 430 K CA 1.232 57.528 56.287 0.014 0.000 0.973 430 K CB 0.236 32.742 32.500 0.010 0.000 0.766 430 K HN 0.916 nan 8.250 nan 0.000 0.466 431 G N -0.120 108.705 108.800 0.041 0.000 2.735 431 G HA2 0.470 4.424 3.960 -0.011 0.000 0.301 431 G HA3 0.470 4.424 3.960 -0.011 0.000 0.301 431 G C -1.861 173.126 174.900 0.145 0.000 1.279 431 G CA -0.472 44.663 45.100 0.058 0.000 1.019 431 G HN 0.217 nan 8.290 nan 0.000 0.497 432 W N 0.014 121.242 121.300 -0.120 0.000 3.954 432 W HA 0.461 5.115 4.660 -0.011 0.000 0.268 432 W C -1.303 175.067 176.519 -0.248 0.000 1.285 432 W CA -0.664 56.580 57.345 -0.170 0.000 1.240 432 W CB 0.826 30.186 29.460 -0.167 0.000 1.247 432 W HN 0.825 nan 8.180 nan 0.000 0.553 433 Q N 4.375 123.338 119.800 -1.395 0.000 2.397 433 Q HA 0.417 4.751 4.340 -0.011 0.000 0.275 433 Q C 0.039 174.475 176.000 -2.607 0.000 1.090 433 Q CA -1.035 53.707 55.803 -1.768 0.000 0.809 433 Q CB 2.921 31.147 28.738 -0.853 0.000 1.362 433 Q HN 0.597 nan 8.270 nan 0.000 0.431 434 K N 0.309 118.987 120.400 -2.871 0.000 2.148 434 K HA -0.109 4.205 4.320 -0.011 0.000 0.204 434 K C -0.611 175.390 176.600 -0.999 0.000 1.050 434 K CA 2.018 57.307 56.287 -1.663 0.000 0.942 434 K CB 0.279 32.224 32.500 -0.925 0.000 0.724 434 K HN 0.844 nan 8.250 nan 0.000 0.446 435 D N -2.412 117.378 120.400 -1.017 0.000 2.683 435 D HA -0.044 4.590 4.640 -0.011 0.000 0.246 435 D C -0.218 175.876 176.300 -0.343 0.000 1.238 435 D CA -0.794 52.908 54.000 -0.497 0.000 0.759 435 D CB 0.574 41.213 40.800 -0.268 0.000 1.349 435 D HN -0.000 nan 8.370 nan 0.000 0.426 436 K N -0.360 119.926 120.400 -0.190 0.000 2.442 436 K HA -0.161 4.152 4.320 -0.011 0.000 0.199 436 K C 1.469 178.076 176.600 0.012 0.000 1.044 436 K CA 1.436 57.670 56.287 -0.088 0.000 0.941 436 K CB -0.216 32.244 32.500 -0.067 0.000 0.759 436 K HN 0.233 nan 8.250 nan 0.000 0.472 437 S N 0.683 116.409 115.700 0.043 0.000 2.400 437 S HA -0.141 4.323 4.470 -0.011 0.000 0.232 437 S C 0.836 175.588 174.600 0.253 0.000 1.025 437 S CA 0.701 58.982 58.200 0.134 0.000 0.993 437 S CB -0.375 62.919 63.200 0.157 0.000 0.808 437 S HN 0.600 nan 8.310 nan 0.000 0.478 438 W N 2.874 124.141 121.300 -0.055 0.000 3.109 438 W HA 0.318 4.971 4.660 -0.011 0.000 0.242 438 W C 1.824 178.349 176.519 0.010 0.000 1.318 438 W CA -0.306 57.029 57.345 -0.017 0.000 1.491 438 W CB -1.581 27.842 29.460 -0.062 0.000 1.120 438 W HN 0.523 nan 8.180 nan 0.000 0.715 439 G N 1.212 110.123 108.800 0.185 0.000 2.690 439 G HA2 -0.366 3.588 3.960 -0.011 0.000 0.334 439 G HA3 -0.366 3.588 3.960 -0.011 0.000 0.334 439 G C 1.239 176.207 174.900 0.115 0.000 1.250 439 G CA 0.961 46.129 45.100 0.112 0.000 0.994 439 G HN 0.565 nan 8.290 nan 0.000 0.549 440 G N -1.039 107.837 108.800 0.126 0.000 3.393 440 G HA2 0.434 4.387 3.960 -0.011 0.000 0.255 440 G HA3 0.434 4.387 3.960 -0.011 0.000 0.255 440 G C 0.127 175.141 174.900 0.190 0.000 1.097 440 G CA 0.709 45.880 45.100 0.119 0.000 0.780 440 G HN 0.761 nan 8.290 nan 0.000 0.540 441 Y N 2.189 122.554 120.300 0.107 0.000 2.313 441 Y HA 0.518 5.061 4.550 -0.011 0.000 0.332 441 Y C -0.568 175.483 175.900 0.250 0.000 1.071 441 Y CA -1.748 56.430 58.100 0.131 0.000 1.169 441 Y CB 0.712 39.205 38.460 0.056 0.000 1.192 441 Y HN -0.051 nan 8.280 nan 0.000 0.487 442 N N 4.342 122.763 118.700 -0.466 0.000 2.225 442 N HA 0.309 5.042 4.740 -0.011 0.000 0.298 442 N C -1.558 173.660 175.510 -0.486 0.000 1.076 442 N CA -0.631 52.214 53.050 -0.343 0.000 0.792 442 N CB 2.560 40.977 38.487 -0.116 0.000 1.498 442 N HN 0.357 nan 8.380 nan 0.000 0.474 443 V N 1.797 121.630 119.914 -0.134 0.000 2.508 443 V HA 0.194 4.308 4.120 -0.011 0.000 0.281 443 V C 0.708 176.808 176.094 0.010 0.000 1.041 443 V CA 0.039 62.352 62.300 0.022 0.000 1.016 443 V CB 0.581 32.574 31.823 0.284 0.000 0.984 443 V HN 0.772 nan 8.190 nan 0.000 0.478 444 T N 3.822 118.366 114.554 -0.017 0.000 2.940 444 T HA 0.792 5.135 4.350 -0.011 0.000 0.288 444 T C -0.442 174.235 174.700 -0.038 0.000 1.033 444 T CA -1.054 61.046 62.100 -0.000 0.000 1.033 444 T CB 1.779 70.673 68.868 0.043 0.000 1.079 444 T HN 0.801 nan 8.240 nan 0.000 0.496 445 R N 0.700 121.202 120.500 0.003 0.000 2.750 445 R HA 0.470 4.804 4.340 -0.011 0.000 0.281 445 R C -0.017 176.336 176.300 0.089 0.000 0.972 445 R CA -1.061 55.056 56.100 0.027 0.000 0.912 445 R CB 0.858 31.168 30.300 0.017 0.000 1.187 445 R HN 0.617 nan 8.270 nan 0.000 0.464 446 Y N 1.771 122.076 120.300 0.007 0.000 2.092 446 Y HA -0.060 4.483 4.550 -0.011 0.000 0.282 446 Y C 0.423 176.333 175.900 0.017 0.000 1.126 446 Y CA 1.659 59.773 58.100 0.023 0.000 1.111 446 Y CB 0.204 38.687 38.460 0.038 0.000 0.987 446 Y HN 0.758 nan 8.280 nan 0.000 0.489 447 E N 0.948 121.158 120.200 0.017 0.000 2.130 447 E HA 0.345 4.689 4.350 -0.011 0.000 0.284 447 E C -1.363 175.208 176.600 -0.048 0.000 1.018 447 E CA -0.437 55.907 56.400 -0.093 0.000 0.817 447 E CB 0.796 30.516 29.700 0.034 0.000 1.078 447 E HN 0.071 nan 8.360 nan 0.000 0.396 448 V N 5.848 125.713 119.914 -0.082 0.000 2.389 448 V HA 0.144 4.258 4.120 -0.011 0.000 0.264 448 V C -0.276 175.797 176.094 -0.036 0.000 1.049 448 V CA -0.452 61.820 62.300 -0.047 0.000 0.932 448 V CB 1.122 32.915 31.823 -0.051 0.000 1.011 448 V HN 0.476 nan 8.190 nan 0.000 0.475 449 V N 5.881 125.782 119.914 -0.022 0.000 2.305 449 V HA 0.360 4.474 4.120 -0.011 0.000 0.275 449 V C 0.035 176.120 176.094 -0.015 0.000 1.020 449 V CA -0.933 61.355 62.300 -0.021 0.000 0.811 449 V CB 1.298 33.108 31.823 -0.021 0.000 1.031 449 V HN 0.799 nan 8.190 nan 0.000 0.439 450 N N 3.715 122.407 118.700 -0.014 0.000 2.513 450 N HA 0.639 5.373 4.740 -0.011 0.000 0.268 450 N C 0.587 176.092 175.510 -0.008 0.000 1.180 450 N CA 1.012 54.057 53.050 -0.008 0.000 0.948 450 N CB 1.956 40.438 38.487 -0.007 0.000 1.083 450 N HN 0.987 nan 8.380 nan 0.000 0.455 451 G N 1.629 110.427 108.800 -0.003 0.000 2.278 451 G HA2 -0.146 3.807 3.960 -0.011 0.000 0.265 451 G HA3 -0.146 3.807 3.960 -0.011 0.000 0.265 451 G C -1.428 173.473 174.900 0.002 0.000 1.329 451 G CA -0.841 44.257 45.100 -0.004 0.000 1.017 451 G HN 0.486 nan 8.290 nan 0.000 0.472 452 N N 1.370 120.068 118.700 -0.003 0.000 2.439 452 N HA 0.447 5.181 4.740 -0.011 0.000 0.249 452 N C -0.216 175.294 175.510 0.000 0.000 1.003 452 N CA -0.225 52.826 53.050 0.001 0.000 0.942 452 N CB 1.095 39.574 38.487 -0.014 0.000 1.115 452 N HN 0.401 nan 8.380 nan 0.000 0.505 453 I N 2.111 122.706 120.570 0.041 0.000 2.353 453 I HA 0.213 4.376 4.170 -0.011 0.000 0.293 453 I C 0.570 176.715 176.117 0.047 0.000 0.992 453 I CA -0.723 60.591 61.300 0.023 0.000 1.268 453 I CB 1.000 39.044 38.000 0.072 0.000 1.387 453 I HN 0.461 nan 8.210 nan 0.000 0.478 454 D N 4.379 124.684 120.400 -0.159 0.000 2.569 454 D HA 0.293 4.927 4.640 -0.011 0.000 0.266 454 D C 0.911 176.790 176.300 -0.702 0.000 1.164 454 D CA -0.759 53.117 54.000 -0.207 0.000 1.071 454 D CB 0.959 41.679 40.800 -0.134 0.000 1.183 454 D HN 0.207 nan 8.370 nan 0.000 0.613 455 L N 0.135 121.056 121.223 -0.504 0.000 1.989 455 L HA -0.106 4.228 4.340 -0.011 0.000 0.211 455 L C 2.120 178.777 176.870 -0.354 0.000 1.071 455 L CA 2.032 56.543 54.840 -0.548 0.000 0.749 455 L CB -0.855 41.136 42.059 -0.112 0.000 0.890 455 L HN 0.650 nan 8.230 nan 0.000 0.431 456 K N -0.971 119.309 120.400 -0.200 0.000 2.020 456 K HA -0.328 3.986 4.320 -0.011 0.000 0.212 456 K C 2.256 178.771 176.600 -0.142 0.000 1.050 456 K CA 2.189 58.403 56.287 -0.121 0.000 0.929 456 K CB -0.312 32.136 32.500 -0.086 0.000 0.714 456 K HN 0.433 nan 8.250 nan 0.000 0.443 457 Q N 0.518 120.203 119.800 -0.192 0.000 2.096 457 Q HA -0.111 4.223 4.340 -0.011 0.000 0.204 457 Q C 1.728 177.611 176.000 -0.195 0.000 0.982 457 Q CA 2.151 57.854 55.803 -0.166 0.000 0.850 457 Q CB -0.482 28.159 28.738 -0.161 0.000 0.901 457 Q HN 0.417 nan 8.270 nan 0.000 0.422 458 A N 0.222 122.799 122.820 -0.405 0.000 1.933 458 A HA -0.134 4.180 4.320 -0.011 0.000 0.218 458 A C 2.167 179.769 177.584 0.029 0.000 1.175 458 A CA 1.564 53.352 52.037 -0.414 0.000 0.628 458 A CB -0.707 17.470 19.000 -1.371 0.000 0.814 458 A HN 0.498 nan 8.150 nan 0.000 0.444 459 I N -0.822 119.783 120.570 0.059 0.000 2.286 459 I HA -0.214 3.949 4.170 -0.011 0.000 0.245 459 I C 2.556 178.716 176.117 0.072 0.000 1.104 459 I CA 1.584 62.973 61.300 0.149 0.000 1.397 459 I CB -0.354 37.704 38.000 0.097 0.000 1.072 459 I HN 0.572 nan 8.210 nan 0.000 0.417 460 E N 1.410 121.623 120.200 0.021 0.000 2.023 460 E HA -0.254 4.090 4.350 -0.011 0.000 0.196 460 E C 2.026 178.644 176.600 0.030 0.000 1.003 460 E CA 2.143 58.553 56.400 0.015 0.000 0.809 460 E CB 0.019 29.711 29.700 -0.013 0.000 0.755 460 E HN 0.473 nan 8.360 nan 0.000 0.449 461 S N -0.218 115.500 115.700 0.029 0.000 2.593 461 S HA 0.067 4.530 4.470 -0.011 0.000 0.217 461 S C 0.652 175.314 174.600 0.102 0.000 0.966 461 S CA 0.418 58.651 58.200 0.055 0.000 0.914 461 S CB 0.322 63.543 63.200 0.035 0.000 0.776 461 S HN 0.256 nan 8.310 nan 0.000 0.523 462 S N 2.026 117.800 115.700 0.123 0.000 3.527 462 S HA -0.186 4.277 4.470 -0.011 0.000 0.409 462 S C -0.456 174.270 174.600 0.211 0.000 0.900 462 S CA 0.352 58.662 58.200 0.183 0.000 1.320 462 S CB -1.886 61.390 63.200 0.126 0.000 0.915 462 S HN 0.735 nan 8.310 nan 0.000 0.575 463 D N 1.883 122.426 120.400 0.238 0.000 2.352 463 D HA 0.194 4.827 4.640 -0.011 0.000 0.245 463 D C 1.318 177.772 176.300 0.256 0.000 1.224 463 D CA -0.358 53.747 54.000 0.175 0.000 0.879 463 D CB 0.466 41.318 40.800 0.087 0.000 1.057 463 D HN 0.536 nan 8.370 nan 0.000 0.491 464 N N 3.595 122.347 118.700 0.088 0.000 2.043 464 N HA -0.155 4.578 4.740 -0.011 0.000 0.193 464 N C 1.821 177.294 175.510 -0.061 0.000 1.037 464 N CA 1.005 53.977 53.050 -0.129 0.000 0.851 464 N CB -0.115 38.037 38.487 -0.557 0.000 1.027 464 N HN 0.559 nan 8.380 nan 0.000 0.422 465 I N -0.037 120.484 120.570 -0.083 0.000 2.113 465 I HA -0.348 3.815 4.170 -0.011 0.000 0.242 465 I C 2.012 178.015 176.117 -0.189 0.000 1.064 465 I CA 1.269 62.497 61.300 -0.120 0.000 1.320 465 I CB -0.425 37.485 38.000 -0.150 0.000 1.028 465 I HN 0.066 nan 8.210 nan 0.000 0.406 466 F N 1.523 121.331 119.950 -0.238 0.000 2.043 466 F HA -0.324 4.196 4.527 -0.011 0.000 0.297 466 F C 2.201 177.825 175.800 -0.295 0.000 1.118 466 F CA 1.986 59.803 58.000 -0.304 0.000 1.202 466 F CB -0.526 38.234 39.000 -0.399 0.000 0.965 466 F HN -0.118 nan 8.300 nan 0.000 0.482 467 F N 0.077 120.220 119.950 0.322 0.000 2.365 467 F HA -0.072 4.448 4.527 -0.011 0.000 0.300 467 F C 2.398 178.272 175.800 0.123 0.000 1.090 467 F CA 0.668 58.828 58.000 0.266 0.000 1.408 467 F CB -1.065 38.134 39.000 0.332 0.000 1.060 467 F HN 0.100 nan 8.300 nan 0.000 0.534 468 A N 0.569 123.532 122.820 0.238 0.000 1.873 468 A HA -0.153 4.161 4.320 -0.011 0.000 0.215 468 A C 2.401 179.950 177.584 -0.058 0.000 1.186 468 A CA 1.152 53.315 52.037 0.210 0.000 0.616 468 A CB -0.427 18.751 19.000 0.297 0.000 0.823 468 A HN 0.114 nan 8.150 nan 0.000 0.442 469 R N -0.208 120.031 120.500 -0.435 0.000 2.096 469 R HA -0.137 4.197 4.340 -0.011 0.000 0.240 469 R C 2.102 178.166 176.300 -0.393 0.000 1.139 469 R CA 1.573 57.213 56.100 -0.766 0.000 0.952 469 R CB -1.542 27.628 30.300 -1.883 0.000 0.854 469 R HN 0.437 nan 8.270 nan 0.000 0.436 470 V N 1.410 121.183 119.914 -0.236 0.000 2.332 470 V HA -0.249 3.864 4.120 -0.011 0.000 0.248 470 V C 2.602 178.746 176.094 0.083 0.000 1.055 470 V CA 1.925 64.234 62.300 0.016 0.000 1.038 470 V CB -0.956 30.962 31.823 0.159 0.000 0.651 470 V HN 0.352 nan 8.190 nan 0.000 0.450 471 A N -0.252 122.604 122.820 0.060 0.000 1.898 471 A HA -0.107 4.206 4.320 -0.011 0.000 0.216 471 A C 2.221 179.785 177.584 -0.034 0.000 1.181 471 A CA 1.652 53.672 52.037 -0.029 0.000 0.620 471 A CB -0.463 18.393 19.000 -0.239 0.000 0.819 471 A HN 0.505 nan 8.150 nan 0.000 0.442 472 L N -0.777 120.442 121.223 -0.007 0.000 2.027 472 L HA -0.153 4.180 4.340 -0.011 0.000 0.206 472 L C 2.614 179.508 176.870 0.040 0.000 1.074 472 L CA 1.254 56.116 54.840 0.036 0.000 0.745 472 L CB -0.588 41.519 42.059 0.080 0.000 0.898 472 L HN 0.309 nan 8.230 nan 0.000 0.433 473 E N 0.280 120.497 120.200 0.029 0.000 2.160 473 E HA -0.201 4.143 4.350 -0.011 0.000 0.195 473 E C 2.276 178.920 176.600 0.073 0.000 0.991 473 E CA 1.170 57.605 56.400 0.057 0.000 0.810 473 E CB -0.127 29.623 29.700 0.083 0.000 0.742 473 E HN 0.493 nan 8.360 nan 0.000 0.466 474 L N -0.661 120.618 121.223 0.093 0.000 2.007 474 L HA 0.006 4.339 4.340 -0.011 0.000 0.205 474 L C 1.142 178.076 176.870 0.107 0.000 1.073 474 L CA 0.916 55.829 54.840 0.122 0.000 0.744 474 L CB -0.279 41.908 42.059 0.213 0.000 0.898 474 L HN 0.195 nan 8.230 nan 0.000 0.435 475 G N -1.589 107.267 108.800 0.093 0.000 2.784 475 G HA2 -0.176 3.778 3.960 -0.011 0.000 0.686 475 G HA3 -0.176 3.778 3.960 -0.011 0.000 0.686 475 G C 0.337 175.295 174.900 0.097 0.000 1.156 475 G CA -0.279 44.867 45.100 0.076 0.000 0.757 475 G HN 0.007 nan 8.290 nan 0.000 0.642 476 S N 0.417 116.154 115.700 0.062 0.000 2.444 476 S HA -0.202 4.261 4.470 -0.011 0.000 0.244 476 S C 2.310 176.983 174.600 0.120 0.000 1.025 476 S CA 2.199 60.442 58.200 0.072 0.000 0.995 476 S CB -0.096 63.128 63.200 0.039 0.000 0.781 476 S HN 0.684 nan 8.310 nan 0.000 0.496 477 K N 1.198 121.660 120.400 0.102 0.000 2.056 477 K HA 0.206 4.520 4.320 -0.011 0.000 0.205 477 K C 1.926 178.587 176.600 0.101 0.000 1.035 477 K CA 0.931 57.271 56.287 0.089 0.000 0.955 477 K CB -0.199 32.337 32.500 0.060 0.000 0.769 477 K HN 0.119 nan 8.250 nan 0.000 0.447 478 K N -0.439 120.022 120.400 0.102 0.000 2.281 478 K HA -0.139 4.174 4.320 -0.011 0.000 0.203 478 K C 1.913 178.582 176.600 0.114 0.000 1.046 478 K CA 1.137 57.478 56.287 0.089 0.000 0.938 478 K CB -0.178 32.373 32.500 0.084 0.000 0.737 478 K HN 0.064 nan 8.250 nan 0.000 0.458 479 F N 1.810 121.769 119.950 0.016 0.000 2.074 479 F HA -0.093 4.427 4.527 -0.011 0.000 0.290 479 F C 2.271 178.073 175.800 0.004 0.000 1.118 479 F CA 1.298 59.306 58.000 0.014 0.000 1.199 479 F CB -0.098 38.915 39.000 0.022 0.000 1.012 479 F HN -0.078 nan 8.300 nan 0.000 0.472 480 E N 0.220 120.545 120.200 0.210 0.000 2.267 480 E HA -0.278 4.066 4.350 -0.011 0.000 0.197 480 E C 2.112 178.697 176.600 -0.025 0.000 0.998 480 E CA 1.212 57.660 56.400 0.080 0.000 0.830 480 E CB -0.099 29.680 29.700 0.132 0.000 0.751 480 E HN 0.402 nan 8.360 nan 0.000 0.491 481 K N -0.743 119.648 120.400 -0.016 0.000 2.076 481 K HA -0.045 4.268 4.320 -0.011 0.000 0.204 481 K C 2.067 178.615 176.600 -0.087 0.000 1.051 481 K CA 1.140 57.407 56.287 -0.033 0.000 0.949 481 K CB -0.160 32.337 32.500 -0.005 0.000 0.726 481 K HN 0.150 nan 8.250 nan 0.000 0.443 482 G N 1.346 110.066 108.800 -0.133 0.000 2.418 482 G HA2 -0.215 3.739 3.960 -0.011 0.000 0.217 482 G HA3 -0.215 3.739 3.960 -0.011 0.000 0.217 482 G C 1.467 176.225 174.900 -0.237 0.000 1.158 482 G CA 0.640 45.633 45.100 -0.179 0.000 0.771 482 G HN 0.144 nan 8.290 nan 0.000 0.545 483 M N 0.681 120.086 119.600 -0.325 0.000 2.080 483 M HA -0.042 4.432 4.480 -0.011 0.000 0.260 483 M C 2.449 178.642 176.300 -0.178 0.000 1.068 483 M CA 1.340 56.465 55.300 -0.290 0.000 1.109 483 M CB -0.892 31.523 32.600 -0.309 0.000 1.342 483 M HN 0.220 nan 8.290 nan 0.000 0.405 484 K N -0.144 120.181 120.400 -0.127 0.000 2.211 484 K HA -0.155 4.159 4.320 -0.011 0.000 0.203 484 K C 2.026 178.562 176.600 -0.106 0.000 1.050 484 K CA 0.912 57.151 56.287 -0.080 0.000 0.945 484 K CB -0.183 32.293 32.500 -0.039 0.000 0.732 484 K HN 0.312 nan 8.250 nan 0.000 0.451 485 K N 1.311 121.635 120.400 -0.126 0.000 2.211 485 K HA -0.049 4.264 4.320 -0.011 0.000 0.203 485 K C 1.802 178.279 176.600 -0.204 0.000 1.050 485 K CA 0.666 56.872 56.287 -0.136 0.000 0.945 485 K CB 0.109 32.539 32.500 -0.117 0.000 0.732 485 K HN 0.070 nan 8.250 nan 0.000 0.451 486 L N -0.825 120.261 121.223 -0.228 0.000 2.478 486 L HA 0.064 4.397 4.340 -0.011 0.000 0.223 486 L C 1.340 177.955 176.870 -0.426 0.000 1.140 486 L CA 0.773 55.436 54.840 -0.294 0.000 0.842 486 L CB 0.089 41.999 42.059 -0.247 0.000 0.953 486 L HN 0.599 nan 8.230 nan 0.000 0.452 487 G N -0.576 108.020 108.800 -0.340 0.000 2.195 487 G HA2 -0.235 3.719 3.960 -0.011 0.000 0.224 487 G HA3 -0.235 3.719 3.960 -0.011 0.000 0.224 487 G C 0.284 175.151 174.900 -0.054 0.000 0.990 487 G CA -0.089 44.807 45.100 -0.339 0.000 0.639 487 G HN 0.042 nan 8.290 nan 0.000 0.514 488 V N 1.155 121.022 119.914 -0.079 0.000 2.529 488 V HA 0.451 4.565 4.120 -0.011 0.000 0.292 488 V C 1.782 177.899 176.094 0.039 0.000 1.028 488 V CA 1.767 64.067 62.300 -0.000 0.000 1.074 488 V CB 0.526 32.320 31.823 -0.049 0.000 0.958 488 V HN 1.952 nan 8.190 nan 0.000 0.481 489 G N 3.837 112.690 108.800 0.088 0.000 2.284 489 G HA2 -0.173 3.780 3.960 -0.011 0.000 0.216 489 G HA3 -0.173 3.780 3.960 -0.011 0.000 0.216 489 G C 0.112 175.077 174.900 0.108 0.000 1.009 489 G CA 0.073 45.223 45.100 0.083 0.000 0.625 489 G HN 0.642 nan 8.290 nan 0.000 0.501 490 E N 1.283 121.576 120.200 0.154 0.000 2.369 490 E HA 0.415 4.759 4.350 -0.011 0.000 0.255 490 E C -0.660 176.051 176.600 0.185 0.000 1.172 490 E CA -0.539 55.969 56.400 0.180 0.000 0.932 490 E CB 0.626 30.485 29.700 0.264 0.000 1.040 490 E HN 0.282 nan 8.360 nan 0.000 0.454 491 D N 1.160 121.636 120.400 0.128 0.000 2.390 491 D HA 0.104 4.738 4.640 -0.011 0.000 0.249 491 D C -0.014 176.303 176.300 0.027 0.000 1.144 491 D CA 0.161 54.207 54.000 0.077 0.000 0.880 491 D CB 0.632 41.450 40.800 0.031 0.000 1.182 491 D HN 0.247 nan 8.370 nan 0.000 0.451 492 I N 4.585 125.165 120.570 0.016 0.000 2.517 492 I HA 0.029 4.193 4.170 -0.011 0.000 0.285 492 I C -1.487 174.461 176.117 -0.281 0.000 1.106 492 I CA -1.355 59.833 61.300 -0.187 0.000 1.402 492 I CB 0.408 38.429 38.000 0.034 0.000 1.399 492 I HN 0.054 nan 8.210 nan 0.000 0.535 493 P HA 0.059 nan 4.420 nan 0.000 0.235 493 P C -0.294 176.872 177.300 -0.223 0.000 1.765 493 P CA 0.179 63.025 63.100 -0.423 0.000 1.034 493 P CB 0.401 31.711 31.700 -0.650 0.000 1.984 494 S N 1.420 117.101 115.700 -0.032 0.000 2.798 494 S HA 0.446 4.909 4.470 -0.011 0.000 0.312 494 S C 0.339 175.034 174.600 0.159 0.000 1.122 494 S CA -0.586 57.701 58.200 0.145 0.000 0.949 494 S CB 1.088 64.526 63.200 0.396 0.000 1.235 494 S HN 0.239 nan 8.310 nan 0.000 0.552 495 D N -0.200 120.352 120.400 0.254 0.000 2.440 495 D HA 0.181 4.815 4.640 -0.011 0.000 0.216 495 D C -0.435 176.054 176.300 0.315 0.000 1.150 495 D CA -0.014 54.140 54.000 0.257 0.000 0.832 495 D CB -0.217 40.744 40.800 0.268 0.000 0.992 495 D HN 0.343 nan 8.370 nan 0.000 0.502 496 Y N 0.692 121.036 120.300 0.073 0.000 2.504 496 Y HA 0.424 4.967 4.550 -0.011 0.000 0.344 496 Y C -2.773 172.930 175.900 -0.328 0.000 1.023 496 Y CA -2.375 55.640 58.100 -0.143 0.000 1.020 496 Y CB 2.414 40.725 38.460 -0.247 0.000 1.282 496 Y HN -0.257 nan 8.280 nan 0.000 0.454 497 P HA 0.178 nan 4.420 nan 0.000 0.273 497 P C -1.385 175.571 177.300 -0.574 0.000 1.319 497 P CA 0.620 63.339 63.100 -0.635 0.000 0.885 497 P CB -0.403 30.987 31.700 -0.517 0.000 1.015 498 F N 2.831 122.825 119.950 0.074 0.000 2.436 498 F HA 0.305 4.825 4.527 -0.011 0.000 0.340 498 F C 0.941 176.900 175.800 0.265 0.000 1.113 498 F CA -1.060 57.041 58.000 0.169 0.000 1.022 498 F CB 0.862 39.992 39.000 0.217 0.000 1.128 498 F HN 0.223 nan 8.300 nan 0.000 0.466 499 Y N 1.749 122.184 120.300 0.225 0.000 2.610 499 Y HA -0.000 4.543 4.550 -0.011 0.000 0.332 499 Y C 0.627 176.617 175.900 0.149 0.000 1.201 499 Y CA -0.839 57.342 58.100 0.134 0.000 1.465 499 Y CB -0.295 38.226 38.460 0.102 0.000 1.283 499 Y HN 0.507 nan 8.280 nan 0.000 0.563 500 N N 0.876 119.722 118.700 0.242 0.000 2.415 500 N HA 0.343 5.077 4.740 -0.011 0.000 0.248 500 N C -0.107 175.502 175.510 0.165 0.000 1.271 500 N CA 0.028 53.184 53.050 0.177 0.000 0.913 500 N CB 0.519 39.071 38.487 0.108 0.000 1.129 500 N HN 0.712 nan 8.380 nan 0.000 0.444 501 A N 0.536 123.444 122.820 0.147 0.000 2.272 501 A HA 0.364 4.678 4.320 -0.011 0.000 0.275 501 A C -0.215 177.423 177.584 0.090 0.000 1.096 501 A CA -0.345 51.765 52.037 0.121 0.000 0.822 501 A CB 0.412 19.476 19.000 0.107 0.000 1.088 501 A HN 0.655 nan 8.150 nan 0.000 0.495 502 Q N 0.930 120.777 119.800 0.079 0.000 2.320 502 Q HA 0.460 4.793 4.340 -0.011 0.000 0.268 502 Q C -0.386 175.648 176.000 0.058 0.000 1.023 502 Q CA -0.453 55.387 55.803 0.062 0.000 0.744 502 Q CB 0.957 29.730 28.738 0.059 0.000 1.246 502 Q HN 0.715 nan 8.270 nan 0.000 0.462 503 I N 1.534 122.136 120.570 0.053 0.000 2.439 503 I HA -0.095 4.069 4.170 -0.011 0.000 0.251 503 I C 0.805 176.966 176.117 0.075 0.000 1.139 503 I CA 0.909 62.248 61.300 0.066 0.000 1.438 503 I CB -0.046 37.990 38.000 0.062 0.000 1.085 503 I HN 0.694 nan 8.210 nan 0.000 0.427 504 S N -1.579 114.152 115.700 0.053 0.000 2.680 504 S HA 0.344 4.807 4.470 -0.011 0.000 0.276 504 S C -0.897 173.718 174.600 0.024 0.000 1.189 504 S CA -1.075 57.147 58.200 0.037 0.000 0.909 504 S CB 1.691 64.914 63.200 0.037 0.000 1.227 504 S HN -0.014 nan 8.310 nan 0.000 0.501 508 L N 0.432 121.666 121.223 0.019 0.000 2.715 508 L HA 0.158 4.492 4.340 -0.011 0.000 0.238 508 L C 1.030 177.896 176.870 -0.006 0.000 1.212 508 L CA 0.104 54.947 54.840 0.005 0.000 1.017 508 L CB -0.699 41.394 42.059 0.056 0.000 1.269 508 L HN 0.495 nan 8.230 nan 0.000 0.452 509 D N 0.551 120.946 120.400 -0.009 0.000 2.103 509 D HA -0.130 4.503 4.640 -0.011 0.000 0.199 509 D C 1.077 177.363 176.300 -0.024 0.000 0.978 509 D CA 0.666 54.661 54.000 -0.008 0.000 0.829 509 D CB 0.200 40.995 40.800 -0.007 0.000 0.981 509 D HN 0.167 nan 8.370 nan 0.000 0.464 510 N N 1.442 120.114 118.700 -0.047 0.000 2.468 510 N HA -0.088 4.646 4.740 -0.011 0.000 0.265 510 N C 0.768 176.224 175.510 -0.090 0.000 1.199 510 N CA 0.338 53.343 53.050 -0.076 0.000 0.928 510 N CB 0.839 39.262 38.487 -0.107 0.000 1.059 510 N HN 0.161 nan 8.380 nan 0.000 0.467 511 E N 3.123 123.278 120.200 -0.076 0.000 2.153 511 E HA -0.117 4.226 4.350 -0.011 0.000 0.194 511 E C 1.305 177.818 176.600 -0.145 0.000 0.988 511 E CA 0.907 57.288 56.400 -0.031 0.000 0.811 511 E CB 0.174 29.941 29.700 0.111 0.000 0.746 511 E HN 0.703 nan 8.360 nan 0.000 0.466 512 I N 0.982 121.323 120.570 -0.382 0.000 2.928 512 I HA -0.168 3.996 4.170 -0.011 0.000 0.266 512 I C 2.238 178.197 176.117 -0.262 0.000 1.234 512 I CA 0.052 61.012 61.300 -0.567 0.000 1.483 512 I CB 0.023 37.607 38.000 -0.694 0.000 1.097 512 I HN 0.168 nan 8.210 nan 0.000 0.455 513 L N 1.447 122.550 121.223 -0.200 0.000 2.007 513 L HA -0.117 4.217 4.340 -0.011 0.000 0.205 513 L C 2.443 179.216 176.870 -0.161 0.000 1.073 513 L CA 2.074 56.821 54.840 -0.155 0.000 0.744 513 L CB -0.681 41.306 42.059 -0.120 0.000 0.898 513 L HN 0.302 nan 8.230 nan 0.000 0.435 514 L N -2.005 119.111 121.223 -0.178 0.000 2.376 514 L HA 0.056 4.390 4.340 -0.011 0.000 0.219 514 L C 2.407 179.114 176.870 -0.272 0.000 1.133 514 L CA 1.189 55.842 54.840 -0.312 0.000 0.816 514 L CB -0.833 41.002 42.059 -0.372 0.000 0.933 514 L HN 0.130 nan 8.230 nan 0.000 0.449 515 A N 0.877 123.638 122.820 -0.098 0.000 1.898 515 A HA -0.182 4.132 4.320 -0.011 0.000 0.216 515 A C 1.895 179.502 177.584 0.038 0.000 1.181 515 A CA 1.877 53.967 52.037 0.088 0.000 0.620 515 A CB -0.536 18.625 19.000 0.269 0.000 0.819 515 A HN 0.547 nan 8.150 nan 0.000 0.442 516 D N -0.421 119.910 120.400 -0.116 0.000 2.277 516 D HA -0.003 4.631 4.640 -0.011 0.000 0.208 516 D C 2.101 177.983 176.300 -0.697 0.000 0.962 516 D CA 1.084 54.791 54.000 -0.489 0.000 0.865 516 D CB -0.105 40.579 40.800 -0.193 0.000 0.939 516 D HN 0.362 nan 8.370 nan 0.000 0.510 517 S N 0.485 115.970 115.700 -0.359 0.000 2.368 517 S HA -0.078 4.386 4.470 -0.011 0.000 0.224 517 S C 2.195 176.706 174.600 -0.148 0.000 1.029 517 S CA 1.083 59.148 58.200 -0.225 0.000 0.988 517 S CB -0.552 62.545 63.200 -0.170 0.000 0.838 517 S HN 0.390 nan 8.310 nan 0.000 0.462 518 G N 1.265 109.959 108.800 -0.176 0.000 2.550 518 G HA2 -0.253 3.701 3.960 -0.011 0.000 0.222 518 G HA3 -0.253 3.701 3.960 -0.011 0.000 0.222 518 G C 0.951 175.972 174.900 0.201 0.000 1.113 518 G CA 1.356 46.506 45.100 0.083 0.000 0.748 518 G HN 0.778 nan 8.290 nan 0.000 0.585 519 Y N -1.730 118.657 120.300 0.145 0.000 2.720 519 Y HA 0.528 5.071 4.550 -0.011 0.000 0.277 519 Y C 1.124 177.063 175.900 0.064 0.000 1.144 519 Y CA -1.453 56.714 58.100 0.111 0.000 1.221 519 Y CB -0.444 38.127 38.460 0.184 0.000 1.163 519 Y HN 0.254 nan 8.280 nan 0.000 0.537 520 G N 1.613 110.367 108.800 -0.077 0.000 2.333 520 G HA2 -0.292 3.661 3.960 -0.011 0.000 0.296 520 G HA3 -0.292 3.661 3.960 -0.011 0.000 0.296 520 G C -0.089 174.775 174.900 -0.060 0.000 1.059 520 G CA 0.600 45.669 45.100 -0.052 0.000 1.050 520 G HN 0.478 nan 8.290 nan 0.000 0.508 521 Q N -0.995 118.665 119.800 -0.233 0.000 2.275 521 Q HA 0.491 4.825 4.340 -0.011 0.000 0.314 521 Q C 1.087 177.011 176.000 -0.128 0.000 0.851 521 Q CA 0.890 56.625 55.803 -0.114 0.000 1.083 521 Q CB 0.287 29.044 28.738 0.031 0.000 1.341 521 Q HN 0.739 nan 8.270 nan 0.000 0.402 522 G N -0.329 108.403 108.800 -0.114 0.000 3.069 522 G HA2 0.212 4.165 3.960 -0.011 0.000 0.205 522 G HA3 0.212 4.165 3.960 -0.011 0.000 0.205 522 G C -0.103 174.775 174.900 -0.037 0.000 1.771 522 G CA -0.271 44.775 45.100 -0.089 0.000 0.739 522 G HN 0.200 nan 8.290 nan 0.000 0.784 523 E N -0.027 120.161 120.200 -0.020 0.000 2.685 523 E HA 0.314 4.658 4.350 -0.011 0.000 0.208 523 E C -0.475 176.144 176.600 0.031 0.000 0.996 523 E CA -0.192 56.212 56.400 0.006 0.000 1.054 523 E CB 0.778 30.478 29.700 0.000 0.000 1.075 523 E HN 0.240 nan 8.360 nan 0.000 0.460 524 I N 2.090 122.681 120.570 0.035 0.000 2.352 524 I HA 0.205 4.369 4.170 -0.011 0.000 0.290 524 I C -0.310 175.843 176.117 0.061 0.000 1.036 524 I CA -0.218 61.113 61.300 0.052 0.000 1.336 524 I CB 0.683 38.714 38.000 0.053 0.000 1.407 524 I HN -0.040 nan 8.210 nan 0.000 0.497 525 L N 8.168 129.435 121.223 0.073 0.000 2.372 525 L HA 0.613 4.947 4.340 -0.011 0.000 0.274 525 L C -0.527 176.407 176.870 0.108 0.000 0.988 525 L CA -0.320 54.579 54.840 0.099 0.000 0.833 525 L CB 1.583 43.704 42.059 0.103 0.000 1.236 525 L HN 0.510 nan 8.230 nan 0.000 0.410 526 I N 2.302 122.944 120.570 0.120 0.000 2.934 526 I HA 0.361 4.525 4.170 -0.011 0.000 0.306 526 I C -0.420 175.798 176.117 0.168 0.000 1.110 526 I CA -0.758 60.613 61.300 0.119 0.000 1.019 526 I CB 2.518 40.553 38.000 0.058 0.000 1.227 526 I HN 0.571 nan 8.210 nan 0.000 0.434 527 N N 4.061 122.861 118.700 0.168 0.000 2.498 527 N HA 0.262 4.995 4.740 -0.011 0.000 0.287 527 N C -2.168 173.446 175.510 0.173 0.000 1.097 527 N CA -1.524 51.640 53.050 0.190 0.000 0.973 527 N CB 2.323 40.928 38.487 0.197 0.000 1.153 527 N HN 0.195 nan 8.380 nan 0.000 0.472 528 P HA -0.172 nan 4.420 nan 0.000 0.216 528 P C 1.418 178.778 177.300 0.101 0.000 1.157 528 P CA 1.062 64.332 63.100 0.284 0.000 0.880 528 P CB 0.287 32.158 31.700 0.286 0.000 0.791 529 V N -0.553 119.353 119.914 -0.012 0.000 2.427 529 V HA -0.256 3.857 4.120 -0.011 0.000 0.248 529 V C 2.716 178.752 176.094 -0.097 0.000 1.051 529 V CA 2.002 64.201 62.300 -0.168 0.000 1.048 529 V CB -1.308 30.159 31.823 -0.593 0.000 0.666 529 V HN 0.158 nan 8.190 nan 0.000 0.456 530 Q N 0.313 120.092 119.800 -0.035 0.000 2.050 530 Q HA -0.183 4.151 4.340 -0.011 0.000 0.202 530 Q C 2.127 178.161 176.000 0.057 0.000 0.980 530 Q CA 2.182 58.028 55.803 0.071 0.000 0.840 530 Q CB -0.282 28.527 28.738 0.118 0.000 0.898 530 Q HN 0.634 nan 8.270 nan 0.000 0.424 531 I N 0.381 120.966 120.570 0.026 0.000 2.163 531 I HA -0.321 3.842 4.170 -0.011 0.000 0.243 531 I C 2.301 178.452 176.117 0.057 0.000 1.085 531 I CA 1.108 62.413 61.300 0.009 0.000 1.347 531 I CB -0.401 37.514 38.000 -0.141 0.000 1.044 531 I HN 0.314 nan 8.210 nan 0.000 0.408 532 L N 0.101 121.321 121.223 -0.005 0.000 2.042 532 L HA -0.231 4.102 4.340 -0.011 0.000 0.210 532 L C 2.770 179.672 176.870 0.054 0.000 1.076 532 L CA 1.406 56.244 54.840 -0.003 0.000 0.749 532 L CB -0.499 41.547 42.059 -0.021 0.000 0.893 532 L HN 0.242 nan 8.230 nan 0.000 0.432 533 S N 0.141 115.875 115.700 0.057 0.000 2.374 533 S HA -0.201 4.262 4.470 -0.011 0.000 0.227 533 S C 1.886 176.514 174.600 0.046 0.000 1.037 533 S CA 1.496 59.749 58.200 0.088 0.000 1.024 533 S CB -0.316 63.003 63.200 0.198 0.000 0.861 533 S HN 0.302 nan 8.310 nan 0.000 0.456 534 I N -0.210 120.379 120.570 0.032 0.000 2.163 534 I HA -0.187 3.976 4.170 -0.011 0.000 0.240 534 I C 2.063 178.162 176.117 -0.030 0.000 1.081 534 I CA 1.343 62.617 61.300 -0.042 0.000 1.353 534 I CB -0.454 37.510 38.000 -0.061 0.000 1.054 534 I HN 0.220 nan 8.210 nan 0.000 0.407 535 Y N 1.149 121.383 120.300 -0.109 0.000 2.256 535 Y HA -0.259 4.285 4.550 -0.011 0.000 0.288 535 Y C 2.900 178.707 175.900 -0.155 0.000 1.155 535 Y CA 1.483 59.513 58.100 -0.115 0.000 1.203 535 Y CB -0.721 37.679 38.460 -0.101 0.000 0.980 535 Y HN 0.119 nan 8.280 nan 0.000 0.530 536 S N -0.271 115.434 115.700 0.007 0.000 2.402 536 S HA -0.292 4.171 4.470 -0.011 0.000 0.233 536 S C 2.365 176.906 174.600 -0.098 0.000 1.030 536 S CA 0.891 59.043 58.200 -0.080 0.000 1.003 536 S CB -0.674 62.503 63.200 -0.038 0.000 0.813 536 S HN 0.568 nan 8.310 nan 0.000 0.477 537 A N 1.803 124.572 122.820 -0.084 0.000 1.948 537 A HA -0.133 4.181 4.320 -0.011 0.000 0.220 537 A C 2.019 179.552 177.584 -0.085 0.000 1.177 537 A CA 1.408 53.393 52.037 -0.086 0.000 0.636 537 A CB -0.875 18.061 19.000 -0.107 0.000 0.815 537 A HN 0.516 nan 8.150 nan 0.000 0.449 538 L N -1.014 120.150 121.223 -0.100 0.000 2.189 538 L HA -0.154 4.179 4.340 -0.011 0.000 0.214 538 L C 1.308 178.148 176.870 -0.049 0.000 1.097 538 L CA 1.190 55.992 54.840 -0.063 0.000 0.764 538 L CB -0.387 41.650 42.059 -0.037 0.000 0.900 538 L HN 0.330 nan 8.230 nan 0.000 0.436 539 E N -0.876 119.261 120.200 -0.106 0.000 2.734 539 E HA 0.140 4.483 4.350 -0.011 0.000 0.211 539 E C -0.170 176.385 176.600 -0.076 0.000 0.991 539 E CA 0.097 56.447 56.400 -0.084 0.000 1.065 539 E CB 0.319 29.926 29.700 -0.156 0.000 1.047 539 E HN 0.408 nan 8.360 nan 0.000 0.470 540 N N 1.722 120.385 118.700 -0.061 0.000 2.536 540 N HA 0.023 4.756 4.740 -0.011 0.000 0.286 540 N C -0.628 174.867 175.510 -0.026 0.000 1.577 540 N CA -0.074 52.951 53.050 -0.043 0.000 0.883 540 N CB 0.075 38.538 38.487 -0.041 0.000 1.390 540 N HN -0.093 nan 8.380 nan 0.000 0.491 541 N N 0.842 119.529 118.700 -0.021 0.000 2.714 541 N HA -0.202 4.532 4.740 -0.011 0.000 0.252 541 N C 0.890 176.386 175.510 -0.023 0.000 1.014 541 N CA 1.387 54.428 53.050 -0.015 0.000 0.735 541 N CB -1.493 36.991 38.487 -0.006 0.000 0.924 541 N HN 0.748 nan 8.380 nan 0.000 0.540 542 G N -1.270 107.508 108.800 -0.036 0.000 2.189 542 G HA2 -0.356 3.597 3.960 -0.011 0.000 0.267 542 G HA3 -0.356 3.597 3.960 -0.011 0.000 0.267 542 G C 0.088 174.954 174.900 -0.056 0.000 0.975 542 G CA 0.611 45.681 45.100 -0.049 0.000 0.644 542 G HN 0.563 nan 8.290 nan 0.000 0.537 543 N N -0.020 118.656 118.700 -0.041 0.000 2.456 543 N HA 0.605 5.339 4.740 -0.011 0.000 0.296 543 N C -0.089 175.403 175.510 -0.030 0.000 1.102 543 N CA -0.337 52.692 53.050 -0.034 0.000 0.924 543 N CB 1.377 39.861 38.487 -0.006 0.000 1.186 543 N HN 0.216 nan 8.380 nan 0.000 0.492 544 I N 1.963 122.513 120.570 -0.032 0.000 2.330 544 I HA 0.183 4.346 4.170 -0.011 0.000 0.289 544 I C 0.124 176.332 176.117 0.151 0.000 1.001 544 I CA -0.645 60.659 61.300 0.008 0.000 1.193 544 I CB 0.867 38.794 38.000 -0.122 0.000 1.345 544 I HN 0.258 nan 8.210 nan 0.000 0.461 545 N N 3.652 122.454 118.700 0.170 0.000 2.381 545 N HA 0.454 5.188 4.740 -0.011 0.000 0.254 545 N C -0.195 175.509 175.510 0.324 0.000 1.264 545 N CA -0.235 52.946 53.050 0.217 0.000 0.942 545 N CB 0.944 39.530 38.487 0.165 0.000 1.190 545 N HN 0.676 nan 8.380 nan 0.000 0.495 546 A N 1.567 124.540 122.820 0.254 0.000 2.362 546 A HA 0.352 4.665 4.320 -0.011 0.000 0.276 546 A C -2.220 175.511 177.584 0.246 0.000 1.153 546 A CA -1.225 50.907 52.037 0.158 0.000 0.813 546 A CB -0.100 18.887 19.000 -0.022 0.000 1.081 546 A HN 0.492 nan 8.150 nan 0.000 0.507 547 P HA 0.228 nan 4.420 nan 0.000 0.276 547 P C -0.998 176.480 177.300 0.297 0.000 1.235 547 P CA 0.627 63.835 63.100 0.180 0.000 0.772 547 P CB 0.640 32.363 31.700 0.038 0.000 0.871 548 H N 2.564 121.707 119.070 0.121 0.000 3.017 548 H HA 0.328 4.877 4.556 -0.011 0.000 0.346 548 H C -0.362 175.039 175.328 0.123 0.000 1.286 548 H CA -1.022 55.117 56.048 0.151 0.000 1.120 548 H CB 0.926 30.747 29.762 0.099 0.000 1.860 548 H HN 0.204 nan 8.280 nan 0.000 0.542 549 L N -0.891 120.425 121.223 0.155 0.000 2.966 549 L HA 0.459 4.792 4.340 -0.011 0.000 0.262 549 L C -0.374 176.518 176.870 0.036 0.000 1.165 549 L CA -0.083 54.774 54.840 0.028 0.000 0.978 549 L CB -0.155 41.913 42.059 0.015 0.000 1.337 549 L HN 0.324 nan 8.230 nan 0.000 0.563 550 L N 0.987 122.278 121.223 0.113 0.000 2.322 550 L HA 0.454 4.787 4.340 -0.011 0.000 0.279 550 L C 1.391 178.322 176.870 0.103 0.000 1.036 550 L CA -0.683 54.179 54.840 0.038 0.000 0.807 550 L CB 1.911 43.947 42.059 -0.038 0.000 1.226 550 L HN 0.019 nan 8.230 nan 0.000 0.433 551 K N 1.396 121.815 120.400 0.030 0.000 2.057 551 K HA -0.177 4.137 4.320 -0.011 0.000 0.207 551 K C 1.191 177.820 176.600 0.048 0.000 1.049 551 K CA 1.743 58.056 56.287 0.043 0.000 0.931 551 K CB -0.027 32.474 32.500 0.001 0.000 0.714 551 K HN 0.544 nan 8.250 nan 0.000 0.440 552 D N 0.523 120.928 120.400 0.009 0.000 2.133 552 D HA -0.104 4.530 4.640 -0.011 0.000 0.195 552 D C -0.012 176.284 176.300 -0.007 0.000 0.997 552 D CA 1.150 55.147 54.000 -0.006 0.000 0.840 552 D CB -0.666 40.115 40.800 -0.031 0.000 0.947 552 D HN 0.275 nan 8.370 nan 0.000 0.452 553 T N 3.071 117.626 114.554 0.001 0.000 2.933 553 T HA 0.004 4.348 4.350 -0.011 0.000 0.306 553 T C 0.483 175.070 174.700 -0.188 0.000 1.045 553 T CA -0.112 61.935 62.100 -0.089 0.000 1.143 553 T CB 0.580 69.386 68.868 -0.102 0.000 1.003 553 T HN 0.041 nan 8.240 nan 0.000 0.540 554 K N 3.097 123.383 120.400 -0.191 0.000 2.298 554 K HA 0.160 4.473 4.320 -0.011 0.000 0.280 554 K C -0.242 176.215 176.600 -0.239 0.000 1.032 554 K CA -0.682 55.514 56.287 -0.150 0.000 0.958 554 K CB 0.375 32.827 32.500 -0.079 0.000 0.978 554 K HN 0.356 nan 8.250 nan 0.000 0.472 555 N N 3.559 122.204 118.700 -0.093 0.000 2.549 555 N HA 0.001 4.734 4.740 -0.011 0.000 0.267 555 N C -0.168 175.351 175.510 0.014 0.000 1.182 555 N CA 0.132 53.186 53.050 0.007 0.000 1.019 555 N CB 0.308 38.870 38.487 0.125 0.000 1.380 555 N HN 0.535 nan 8.380 nan 0.000 0.505 556 K N -1.222 119.172 120.400 -0.011 0.000 2.166 556 K HA 0.523 4.836 4.320 -0.011 0.000 0.245 556 K C -0.496 176.152 176.600 0.081 0.000 0.967 556 K CA -0.853 55.448 56.287 0.024 0.000 0.863 556 K CB 1.242 33.740 32.500 -0.003 0.000 1.107 556 K HN -0.167 nan 8.250 nan 0.000 0.436 557 V N 2.701 122.671 119.914 0.092 0.000 2.461 557 V HA 0.002 4.115 4.120 -0.011 0.000 0.275 557 V C 0.156 176.375 176.094 0.208 0.000 1.047 557 V CA -0.445 61.933 62.300 0.131 0.000 0.955 557 V CB 0.675 32.550 31.823 0.087 0.000 0.988 557 V HN 0.910 nan 8.190 nan 0.000 0.471 558 W N 5.197 126.507 121.300 0.017 0.000 2.674 558 W HA 0.240 4.894 4.660 -0.011 0.000 0.298 558 W C 0.444 176.968 176.519 0.008 0.000 1.115 558 W CA 0.486 57.842 57.345 0.017 0.000 1.532 558 W CB 0.301 29.776 29.460 0.025 0.000 1.142 558 W HN 0.251 nan 8.180 nan 0.000 0.528 559 K N 2.123 122.520 120.400 -0.004 0.000 2.292 559 K HA 0.326 4.640 4.320 -0.011 0.000 0.257 559 K C -0.948 175.605 176.600 -0.078 0.000 0.940 559 K CA -0.715 55.468 56.287 -0.173 0.000 0.811 559 K CB 2.051 34.291 32.500 -0.432 0.000 1.120 559 K HN -0.191 nan 8.250 nan 0.000 0.428 560 K N 1.593 121.962 120.400 -0.052 0.000 2.123 560 K HA 0.309 4.622 4.320 -0.011 0.000 0.259 560 K C -0.240 176.329 176.600 -0.052 0.000 0.960 560 K CA -0.557 55.710 56.287 -0.033 0.000 0.872 560 K CB 0.590 33.085 32.500 -0.009 0.000 1.079 560 K HN 0.480 nan 8.250 nan 0.000 0.440 561 N N 2.445 121.119 118.700 -0.044 0.000 2.688 561 N HA -0.203 4.531 4.740 -0.011 0.000 0.258 561 N C 0.073 175.543 175.510 -0.066 0.000 1.016 561 N CA 0.327 53.350 53.050 -0.046 0.000 0.747 561 N CB -0.653 37.814 38.487 -0.034 0.000 0.895 561 N HN 0.512 nan 8.380 nan 0.000 0.543 562 I N -0.271 120.248 120.570 -0.086 0.000 2.439 562 I HA 0.115 4.279 4.170 -0.011 0.000 0.251 562 I C 1.351 177.413 176.117 -0.093 0.000 1.139 562 I CA 1.108 62.341 61.300 -0.111 0.000 1.438 562 I CB -0.150 37.765 38.000 -0.142 0.000 1.085 562 I HN 0.470 nan 8.210 nan 0.000 0.427 563 I N -0.606 119.920 120.570 -0.074 0.000 2.842 563 I HA 0.149 4.312 4.170 -0.011 0.000 0.297 563 I C -0.071 176.021 176.117 -0.042 0.000 1.380 563 I CA -0.506 60.758 61.300 -0.059 0.000 1.018 563 I CB 2.169 40.127 38.000 -0.070 0.000 1.311 563 I HN 0.013 nan 8.210 nan 0.000 0.439 564 S N 5.053 120.734 115.700 -0.030 0.000 2.614 564 S HA 0.244 4.707 4.470 -0.011 0.000 0.265 564 S C 1.002 175.592 174.600 -0.017 0.000 1.303 564 S CA -0.136 58.051 58.200 -0.021 0.000 1.000 564 S CB 1.674 64.865 63.200 -0.015 0.000 0.935 564 S HN 0.858 nan 8.310 nan 0.000 0.551 565 K N 1.328 121.721 120.400 -0.011 0.000 2.020 565 K HA -0.266 4.048 4.320 -0.011 0.000 0.212 565 K C 2.153 178.752 176.600 -0.003 0.000 1.050 565 K CA 2.178 58.462 56.287 -0.005 0.000 0.929 565 K CB -0.565 31.934 32.500 -0.002 0.000 0.714 565 K HN 0.899 nan 8.250 nan 0.000 0.443 566 E N 0.178 120.377 120.200 -0.003 0.000 2.058 566 E HA -0.235 4.108 4.350 -0.011 0.000 0.194 566 E C 1.661 178.260 176.600 -0.002 0.000 0.997 566 E CA 1.870 58.269 56.400 -0.001 0.000 0.801 566 E CB -0.552 29.146 29.700 -0.002 0.000 0.746 566 E HN 0.469 nan 8.360 nan 0.000 0.450 567 N N 0.633 119.330 118.700 -0.005 0.000 2.223 567 N HA -0.094 4.639 4.740 -0.011 0.000 0.185 567 N C 1.959 177.465 175.510 -0.007 0.000 1.016 567 N CA 1.095 54.142 53.050 -0.005 0.000 0.863 567 N CB -0.161 38.321 38.487 -0.009 0.000 0.983 567 N HN 0.182 nan 8.380 nan 0.000 0.429 568 I N 1.557 122.121 120.570 -0.010 0.000 2.127 568 I HA -0.281 3.883 4.170 -0.011 0.000 0.241 568 I C 1.734 177.857 176.117 0.010 0.000 1.075 568 I CA 1.017 62.313 61.300 -0.007 0.000 1.334 568 I CB -0.312 37.686 38.000 -0.003 0.000 1.040 568 I HN 0.212 nan 8.210 nan 0.000 0.405 569 N N 0.680 119.387 118.700 0.012 0.000 2.348 569 N HA -0.179 4.554 4.740 -0.011 0.000 0.185 569 N C 1.745 177.261 175.510 0.010 0.000 1.019 569 N CA 1.095 54.154 53.050 0.016 0.000 0.880 569 N CB -0.273 38.221 38.487 0.012 0.000 0.965 569 N HN 0.238 nan 8.380 nan 0.000 0.437 570 L N 0.869 122.095 121.223 0.006 0.000 2.109 570 L HA 0.045 4.378 4.340 -0.011 0.000 0.207 570 L C 2.014 178.888 176.870 0.007 0.000 1.086 570 L CA 1.116 55.958 54.840 0.003 0.000 0.760 570 L CB -0.350 41.711 42.059 0.003 0.000 0.910 570 L HN 0.075 nan 8.230 nan 0.000 0.437 571 L N -1.426 119.802 121.223 0.008 0.000 2.102 571 L HA -0.095 4.239 4.340 -0.011 0.000 0.202 571 L C 2.410 179.293 176.870 0.023 0.000 1.076 571 L CA 1.387 56.232 54.840 0.008 0.000 0.761 571 L CB -1.143 40.903 42.059 -0.021 0.000 0.921 571 L HN 0.371 nan 8.230 nan 0.000 0.444 572 T N -4.085 110.492 114.554 0.039 0.000 2.929 572 T HA -0.202 4.142 4.350 -0.011 0.000 0.271 572 T C 1.524 176.238 174.700 0.022 0.000 1.085 572 T CA 1.180 63.315 62.100 0.059 0.000 1.125 572 T CB -0.260 68.661 68.868 0.088 0.000 0.874 572 T HN 0.253 nan 8.240 nan 0.000 0.494 573 D N 1.644 122.052 120.400 0.014 0.000 2.091 573 D HA 0.003 4.636 4.640 -0.011 0.000 0.199 573 D C 2.445 178.745 176.300 -0.000 0.000 0.980 573 D CA 1.381 55.382 54.000 0.002 0.000 0.831 573 D CB -0.526 40.273 40.800 -0.002 0.000 0.987 573 D HN 0.540 nan 8.370 nan 0.000 0.460 574 G N 0.619 109.420 108.800 0.003 0.000 2.422 574 G HA2 -0.203 3.751 3.960 -0.011 0.000 0.218 574 G HA3 -0.203 3.751 3.960 -0.011 0.000 0.218 574 G C 1.718 176.627 174.900 0.015 0.000 1.140 574 G CA 0.276 45.378 45.100 0.003 0.000 0.775 574 G HN 0.232 nan 8.290 nan 0.000 0.545 575 M N 0.006 119.619 119.600 0.022 0.000 2.358 575 M HA -0.056 4.417 4.480 -0.011 0.000 0.264 575 M C 2.514 178.827 176.300 0.022 0.000 1.064 575 M CA 1.131 56.449 55.300 0.030 0.000 1.093 575 M CB -0.128 32.504 32.600 0.053 0.000 1.401 575 M HN 0.344 nan 8.290 nan 0.000 0.440 576 Q N 0.277 120.081 119.800 0.006 0.000 2.245 576 Q HA -0.146 4.187 4.340 -0.011 0.000 0.201 576 Q C 1.916 177.928 176.000 0.020 0.000 0.955 576 Q CA 0.891 56.694 55.803 0.000 0.000 0.870 576 Q CB 0.270 29.000 28.738 -0.014 0.000 0.945 576 Q HN 0.470 nan 8.270 nan 0.000 0.461 577 Q N -0.379 119.430 119.800 0.015 0.000 2.230 577 Q HA -0.079 4.255 4.340 -0.011 0.000 0.202 577 Q C 2.149 178.170 176.000 0.035 0.000 0.963 577 Q CA 0.996 56.806 55.803 0.011 0.000 0.866 577 Q CB -0.088 28.649 28.738 -0.003 0.000 0.931 577 Q HN 0.302 nan 8.270 nan 0.000 0.452 578 V N 0.257 120.211 119.914 0.067 0.000 2.427 578 V HA -0.170 3.944 4.120 -0.011 0.000 0.248 578 V C 2.332 178.557 176.094 0.218 0.000 1.051 578 V CA 1.245 63.623 62.300 0.130 0.000 1.048 578 V CB -0.499 31.403 31.823 0.132 0.000 0.666 578 V HN 0.078 nan 8.190 nan 0.000 0.456 579 V N 0.165 120.191 119.914 0.187 0.000 2.341 579 V HA -0.072 4.041 4.120 -0.011 0.000 0.240 579 V C 2.199 178.376 176.094 0.137 0.000 1.035 579 V CA 1.580 64.002 62.300 0.205 0.000 1.033 579 V CB -0.691 31.220 31.823 0.147 0.000 0.678 579 V HN 0.485 nan 8.190 nan 0.000 0.464 580 N N 0.103 118.849 118.700 0.077 0.000 2.364 580 N HA -0.107 4.627 4.740 -0.011 0.000 0.183 580 N C 1.538 176.994 175.510 -0.089 0.000 1.022 580 N CA 1.198 54.231 53.050 -0.029 0.000 0.883 580 N CB 0.041 38.503 38.487 -0.042 0.000 0.965 580 N HN 0.559 nan 8.380 nan 0.000 0.438 581 K N -0.624 119.756 120.400 -0.033 0.000 2.401 581 K HA 0.184 4.497 4.320 -0.011 0.000 0.230 581 K C 1.838 178.410 176.600 -0.047 0.000 1.183 581 K CA 0.354 56.610 56.287 -0.052 0.000 0.798 581 K CB -0.272 32.201 32.500 -0.045 0.000 1.455 581 K HN -0.152 nan 8.250 nan 0.000 0.430 582 T N 1.217 115.738 114.554 -0.054 0.000 2.699 582 T HA -0.137 4.206 4.350 -0.011 0.000 0.268 582 T C 0.993 175.527 174.700 -0.276 0.000 1.036 582 T CA 1.371 63.371 62.100 -0.166 0.000 1.147 582 T CB -0.173 68.571 68.868 -0.206 0.000 0.862 582 T HN 0.228 nan 8.240 nan 0.000 0.446 583 H N 0.352 119.475 119.070 0.089 0.000 2.510 583 H HA 0.227 4.777 4.556 -0.011 0.000 0.266 583 H C 1.632 176.987 175.328 0.045 0.000 1.146 583 H CA -0.094 56.002 56.048 0.080 0.000 0.993 583 H CB 0.241 30.085 29.762 0.138 0.000 1.727 583 H HN 0.543 nan 8.280 nan 0.000 0.590 584 K N 0.503 120.963 120.400 0.100 0.000 2.281 584 K HA -0.111 4.203 4.320 -0.011 0.000 0.203 584 K C 0.785 177.434 176.600 0.082 0.000 1.046 584 K CA 1.245 57.570 56.287 0.063 0.000 0.938 584 K CB 0.285 32.717 32.500 -0.114 0.000 0.737 584 K HN 0.019 nan 8.250 nan 0.000 0.458 585 E N 0.916 121.157 120.200 0.067 0.000 2.478 585 E HA -0.036 4.308 4.350 -0.011 0.000 0.194 585 E C 0.552 177.184 176.600 0.053 0.000 1.045 585 E CA 0.552 56.986 56.400 0.057 0.000 0.868 585 E CB 0.293 30.022 29.700 0.047 0.000 0.885 585 E HN 0.510 nan 8.360 nan 0.000 0.505 586 D N -0.179 120.251 120.400 0.051 0.000 3.084 586 D HA 0.095 4.728 4.640 -0.011 0.000 0.294 586 D C 1.894 178.138 176.300 -0.094 0.000 1.165 586 D CA -0.094 53.892 54.000 -0.022 0.000 1.008 586 D CB 0.286 41.057 40.800 -0.048 0.000 1.266 586 D HN 0.059 nan 8.370 nan 0.000 0.449 587 I N 0.009 120.505 120.570 -0.123 0.000 3.339 587 I HA 0.015 4.179 4.170 -0.011 0.000 0.285 587 I C 0.230 176.245 176.117 -0.171 0.000 1.201 587 I CA -0.147 61.027 61.300 -0.210 0.000 1.434 587 I CB 0.573 38.333 38.000 -0.400 0.000 1.152 587 I HN -0.132 nan 8.210 nan 0.000 0.443 588 Y N 4.337 124.540 120.300 -0.162 0.000 2.811 588 Y HA 0.023 4.566 4.550 -0.011 0.000 0.334 588 Y C -0.315 175.435 175.900 -0.250 0.000 1.247 588 Y CA 0.353 58.341 58.100 -0.187 0.000 1.526 588 Y CB 0.279 38.670 38.460 -0.116 0.000 1.284 588 Y HN 0.065 nan 8.280 nan 0.000 0.586 589 R N 3.741 123.452 120.500 -1.315 0.000 2.574 589 R HA 0.152 4.486 4.340 -0.011 0.000 0.288 589 R C 0.562 176.011 176.300 -1.419 0.000 1.004 589 R CA 0.041 55.396 56.100 -1.241 0.000 0.895 589 R CB 1.756 31.261 30.300 -1.326 0.000 1.191 589 R HN 0.869 nan 8.270 nan 0.000 0.444 590 S N 1.021 116.190 115.700 -0.885 0.000 2.481 590 S HA -0.131 4.333 4.470 -0.011 0.000 0.231 590 S C 1.370 175.819 174.600 -0.253 0.000 0.996 590 S CA 0.651 58.597 58.200 -0.424 0.000 0.942 590 S CB -0.358 62.805 63.200 -0.061 0.000 0.768 590 S HN 0.727 nan 8.310 nan 0.000 0.520 591 Y N 0.992 121.177 120.300 -0.191 0.000 2.466 591 Y HA 0.762 5.306 4.550 -0.011 0.000 0.272 591 Y C 0.435 176.277 175.900 -0.096 0.000 1.169 591 Y CA -1.101 56.947 58.100 -0.087 0.000 1.285 591 Y CB -0.611 37.835 38.460 -0.022 0.000 1.078 591 Y HN 0.434 nan 8.280 nan 0.000 0.523 592 A N 0.525 123.118 122.820 -0.379 0.000 2.594 592 A HA 0.463 4.776 4.320 -0.011 0.000 0.291 592 A C -1.117 176.278 177.584 -0.315 0.000 1.105 592 A CA -0.966 50.906 52.037 -0.276 0.000 0.694 592 A CB 0.813 19.519 19.000 -0.490 0.000 1.291 592 A HN 0.138 nan 8.150 nan 0.000 0.410 593 N N 1.445 120.027 118.700 -0.197 0.000 3.271 593 N HA 0.241 4.975 4.740 -0.011 0.000 0.303 593 N C -0.757 174.607 175.510 -0.243 0.000 1.415 593 N CA -0.033 52.915 53.050 -0.170 0.000 1.159 593 N CB -0.499 37.937 38.487 -0.085 0.000 1.432 593 N HN 0.590 nan 8.380 nan 0.000 0.521 594 L N 2.360 123.375 121.223 -0.347 0.000 2.499 594 L HA 0.184 4.517 4.340 -0.011 0.000 0.273 594 L C 0.769 177.501 176.870 -0.230 0.000 1.195 594 L CA 0.227 54.839 54.840 -0.380 0.000 0.882 594 L CB 0.150 41.908 42.059 -0.502 0.000 1.133 594 L HN 0.308 nan 8.230 nan 0.000 0.483 595 I N -0.026 120.388 120.570 -0.260 0.000 2.994 595 I HA 1.022 5.186 4.170 -0.011 0.000 0.306 595 I C -0.177 175.906 176.117 -0.057 0.000 1.195 595 I CA -0.474 60.732 61.300 -0.158 0.000 1.001 595 I CB 2.502 40.355 38.000 -0.245 0.000 1.244 595 I HN 0.592 nan 8.210 nan 0.000 0.437 596 G N 2.544 111.371 108.800 0.044 0.000 2.348 596 G HA2 0.492 4.445 3.960 -0.011 0.000 0.296 596 G HA3 0.492 4.445 3.960 -0.011 0.000 0.296 596 G C -2.241 172.586 174.900 -0.121 0.000 1.258 596 G CA -0.815 44.307 45.100 0.036 0.000 0.868 596 G HN 0.790 nan 8.290 nan 0.000 0.488 597 K N 0.118 120.281 120.400 -0.394 0.000 2.535 597 K HA 0.696 5.009 4.320 -0.011 0.000 0.250 597 K C -0.052 176.125 176.600 -0.706 0.000 0.948 597 K CA -0.108 55.967 56.287 -0.355 0.000 0.796 597 K CB 1.724 34.190 32.500 -0.056 0.000 1.216 597 K HN 1.004 nan 8.250 nan 0.000 0.432 598 S N 1.241 116.642 115.700 -0.500 0.000 2.747 598 S HA 0.952 5.416 4.470 -0.011 0.000 0.300 598 S C -0.036 174.557 174.600 -0.011 0.000 1.121 598 S CA -0.512 57.504 58.200 -0.307 0.000 0.995 598 S CB 1.706 64.930 63.200 0.040 0.000 1.113 598 S HN 0.804 nan 8.310 nan 0.000 0.547 599 G N -0.439 108.441 108.800 0.134 0.000 2.702 599 G HA2 0.547 4.501 3.960 -0.011 0.000 0.296 599 G HA3 0.547 4.501 3.960 -0.011 0.000 0.296 599 G C -1.561 173.468 174.900 0.215 0.000 1.463 599 G CA -0.631 44.571 45.100 0.168 0.000 0.890 599 G HN 0.772 nan 8.290 nan 0.000 0.534 600 T N 0.215 114.862 114.554 0.155 0.000 2.928 600 T HA 0.736 5.079 4.350 -0.011 0.000 0.296 600 T C -0.397 174.382 174.700 0.132 0.000 1.000 600 T CA -0.037 62.136 62.100 0.121 0.000 0.989 600 T CB 1.679 70.565 68.868 0.030 0.000 1.005 600 T HN 1.536 nan 8.240 nan 0.000 0.442 601 A N 3.183 126.088 122.820 0.142 0.000 2.569 601 A HA 0.585 4.898 4.320 -0.011 0.000 0.282 601 A C -0.150 177.493 177.584 0.098 0.000 1.165 601 A CA -0.794 51.328 52.037 0.142 0.000 0.747 601 A CB 0.431 19.546 19.000 0.192 0.000 1.215 601 A HN 0.822 nan 8.150 nan 0.000 0.431 602 E N 1.966 122.215 120.200 0.081 0.000 2.760 602 E HA 0.046 4.389 4.350 -0.011 0.000 0.268 602 E C 0.750 177.375 176.600 0.041 0.000 0.935 602 E CA 0.436 56.868 56.400 0.053 0.000 0.960 602 E CB 0.372 30.108 29.700 0.059 0.000 0.931 602 E HN 0.706 nan 8.360 nan 0.000 0.483 614 I N 1.882 122.456 120.570 0.007 0.000 2.392 614 I HA 0.775 4.939 4.170 -0.011 0.000 0.295 614 I C 0.963 177.098 176.117 0.030 0.000 0.985 614 I CA -0.420 60.875 61.300 -0.009 0.000 1.221 614 I CB 1.165 39.164 38.000 -0.001 0.000 1.366 614 I HN 0.618 nan 8.210 nan 0.000 0.467 615 G N 4.355 113.150 108.800 -0.009 0.000 2.400 615 G HA2 0.569 4.522 3.960 -0.011 0.000 0.333 615 G HA3 0.569 4.522 3.960 -0.011 0.000 0.333 615 G C -2.066 172.824 174.900 -0.016 0.000 1.143 615 G CA -0.419 44.713 45.100 0.055 0.000 0.914 615 G HN 0.590 nan 8.290 nan 0.000 0.480 616 W N 0.354 121.702 121.300 0.079 0.000 2.998 616 W HA 0.632 5.285 4.660 -0.011 0.000 0.335 616 W C -1.455 175.104 176.519 0.067 0.000 1.110 616 W CA -0.775 56.602 57.345 0.053 0.000 1.230 616 W CB 2.726 32.189 29.460 0.005 0.000 1.405 616 W HN 0.418 nan 8.180 nan 0.000 0.493 617 F N 5.312 125.441 119.950 0.299 0.000 2.689 617 F HA 0.563 5.083 4.527 -0.011 0.000 0.332 617 F C -1.091 174.782 175.800 0.121 0.000 1.209 617 F CA -0.661 57.419 58.000 0.135 0.000 1.028 617 F CB 0.828 39.836 39.000 0.013 0.000 1.291 617 F HN 0.042 nan 8.300 nan 0.000 0.500 618 I N 5.065 125.560 120.570 -0.126 0.000 2.404 618 I HA 0.673 4.837 4.170 -0.011 0.000 0.293 618 I C -0.538 175.635 176.117 0.092 0.000 0.992 618 I CA -0.467 60.806 61.300 -0.046 0.000 1.149 618 I CB 1.978 39.706 38.000 -0.453 0.000 1.315 618 I HN 0.623 nan 8.210 nan 0.000 0.446 619 S N 5.140 121.024 115.700 0.307 0.000 2.615 619 S HA 0.805 5.269 4.470 -0.011 0.000 0.269 619 S C -1.364 173.539 174.600 0.505 0.000 1.161 619 S CA -0.729 57.714 58.200 0.404 0.000 0.817 619 S CB 2.282 65.782 63.200 0.500 0.000 1.131 619 S HN 0.708 nan 8.310 nan 0.000 0.467 620 Y N -1.152 119.258 120.300 0.184 0.000 2.702 620 Y HA 0.729 5.273 4.550 -0.011 0.000 0.336 620 Y C -1.819 174.120 175.900 0.064 0.000 1.203 620 Y CA -1.055 57.163 58.100 0.196 0.000 1.072 620 Y CB 0.346 38.910 38.460 0.173 0.000 1.327 620 Y HN 0.678 nan 8.280 nan 0.000 0.456 621 D N 1.857 122.350 120.400 0.155 0.000 2.313 621 D HA 0.180 4.813 4.640 -0.011 0.000 0.239 621 D C 0.657 176.978 176.300 0.035 0.000 1.142 621 D CA -0.202 53.791 54.000 -0.013 0.000 0.847 621 D CB 1.874 42.776 40.800 0.171 0.000 1.082 621 D HN 0.689 nan 8.370 nan 0.000 0.480 622 K N 2.483 122.792 120.400 -0.152 0.000 2.152 622 K HA -0.109 4.205 4.320 -0.011 0.000 0.206 622 K C 0.623 177.261 176.600 0.063 0.000 1.048 622 K CA 1.403 57.653 56.287 -0.060 0.000 0.933 622 K CB 0.192 32.617 32.500 -0.125 0.000 0.721 622 K HN 0.369 nan 8.250 nan 0.000 0.447 623 D N -0.714 119.723 120.400 0.062 0.000 2.340 623 D HA -0.007 4.627 4.640 -0.011 0.000 0.220 623 D C -0.157 176.227 176.300 0.139 0.000 1.039 623 D CA 0.429 54.484 54.000 0.091 0.000 0.866 623 D CB 0.033 40.880 40.800 0.078 0.000 0.913 623 D HN 0.337 nan 8.370 nan 0.000 0.523 624 N N 0.489 119.304 118.700 0.191 0.000 2.658 624 N HA 0.026 4.759 4.740 -0.011 0.000 0.238 624 N C -2.677 173.007 175.510 0.291 0.000 1.495 624 N CA -0.728 52.457 53.050 0.226 0.000 0.883 624 N CB 1.166 39.818 38.487 0.275 0.000 1.463 624 N HN -0.217 nan 8.380 nan 0.000 0.531 625 P HA 0.053 nan 4.420 nan 0.000 0.246 625 P C -0.278 177.145 177.300 0.205 0.000 1.675 625 P CA 0.115 63.409 63.100 0.324 0.000 0.908 625 P CB -0.623 31.262 31.700 0.308 0.000 1.890 626 N N -0.495 118.375 118.700 0.284 0.000 2.353 626 N HA 0.041 4.775 4.740 -0.011 0.000 0.185 626 N C 0.497 176.266 175.510 0.432 0.000 1.098 626 N CA 0.103 53.360 53.050 0.345 0.000 0.872 626 N CB -0.057 38.625 38.487 0.325 0.000 0.970 626 N HN 0.268 nan 8.380 nan 0.000 0.467 627 M N 0.427 120.252 119.600 0.375 0.000 2.277 627 M HA 0.376 4.850 4.480 -0.011 0.000 0.282 627 M C -1.996 174.465 176.300 0.268 0.000 1.074 627 M CA -0.381 55.110 55.300 0.318 0.000 0.954 627 M CB 1.878 34.686 32.600 0.347 0.000 1.672 627 M HN -0.159 nan 8.290 nan 0.000 0.471 628 M N 5.678 125.367 119.600 0.148 0.000 2.114 628 M HA 0.451 4.925 4.480 -0.011 0.000 0.332 628 M C -1.026 175.337 176.300 0.105 0.000 1.014 628 M CA -0.405 54.974 55.300 0.132 0.000 0.956 628 M CB 2.015 34.601 32.600 -0.023 0.000 1.551 628 M HN 0.822 nan 8.290 nan 0.000 0.427 629 M N 3.266 122.956 119.600 0.150 0.000 2.436 629 M HA 0.767 5.241 4.480 -0.011 0.000 0.331 629 M C -1.348 175.018 176.300 0.110 0.000 1.135 629 M CA -0.318 55.033 55.300 0.085 0.000 0.987 629 M CB 1.685 34.301 32.600 0.027 0.000 1.687 629 M HN 0.729 nan 8.290 nan 0.000 0.445 630 A N 5.946 128.820 122.820 0.091 0.000 2.335 630 A HA 0.704 5.018 4.320 -0.011 0.000 0.304 630 A C -1.324 176.340 177.584 0.133 0.000 1.118 630 A CA -0.733 51.407 52.037 0.171 0.000 0.757 630 A CB 0.803 19.941 19.000 0.230 0.000 1.188 630 A HN 0.719 nan 8.150 nan 0.000 0.460 631 I N 2.225 122.878 120.570 0.137 0.000 2.378 631 I HA 0.369 4.533 4.170 -0.011 0.000 0.291 631 I C -0.016 176.011 176.117 -0.150 0.000 0.992 631 I CA -0.417 60.882 61.300 -0.002 0.000 1.154 631 I CB 1.286 39.288 38.000 0.002 0.000 1.315 631 I HN 0.797 nan 8.210 nan 0.000 0.448 632 N N 5.269 123.770 118.700 -0.331 0.000 2.448 632 N HA 0.596 5.329 4.740 -0.011 0.000 0.279 632 N C -1.679 173.673 175.510 -0.263 0.000 1.025 632 N CA -0.283 52.396 53.050 -0.617 0.000 0.898 632 N CB 1.992 39.921 38.487 -0.930 0.000 1.303 632 N HN 0.286 nan 8.380 nan 0.000 0.495 633 V N 3.074 122.890 119.914 -0.162 0.000 2.638 633 V HA 0.347 4.461 4.120 -0.011 0.000 0.306 633 V C -0.162 175.934 176.094 0.002 0.000 1.052 633 V CA -0.864 61.445 62.300 0.015 0.000 0.885 633 V CB 1.838 33.753 31.823 0.153 0.000 0.999 633 V HN 0.574 nan 8.190 nan 0.000 0.424 634 K N 2.847 123.268 120.400 0.035 0.000 2.143 634 K HA 0.339 4.653 4.320 -0.011 0.000 0.272 634 K C -0.615 175.919 176.600 -0.110 0.000 1.001 634 K CA -0.205 56.012 56.287 -0.116 0.000 0.915 634 K CB 0.648 32.883 32.500 -0.442 0.000 1.047 634 K HN 0.834 nan 8.250 nan 0.000 0.458 635 D N 2.484 122.811 120.400 -0.121 0.000 2.872 635 D HA -0.105 4.529 4.640 -0.011 0.000 0.248 635 D C 0.366 176.588 176.300 -0.129 0.000 1.104 635 D CA 0.922 54.854 54.000 -0.113 0.000 0.784 635 D CB -1.261 39.467 40.800 -0.119 0.000 1.036 635 D HN 0.411 nan 8.370 nan 0.000 0.426 636 V N -1.384 118.471 119.914 -0.099 0.000 3.477 636 V HA -0.018 4.095 4.120 -0.011 0.000 0.297 636 V C 2.220 178.272 176.094 -0.071 0.000 1.433 636 V CA 0.226 62.453 62.300 -0.122 0.000 1.052 636 V CB 0.902 32.714 31.823 -0.020 0.000 0.895 636 V HN 0.258 nan 8.190 nan 0.000 0.438 637 Q N 1.031 120.802 119.800 -0.049 0.000 2.248 637 Q HA -0.238 4.095 4.340 -0.011 0.000 0.208 637 Q C 0.928 176.916 176.000 -0.020 0.000 0.984 637 Q CA 2.283 58.074 55.803 -0.020 0.000 0.875 637 Q CB -0.658 28.073 28.738 -0.012 0.000 0.910 637 Q HN 0.662 nan 8.270 nan 0.000 0.433 638 D N 1.071 121.441 120.400 -0.050 0.000 2.360 638 D HA 0.032 4.665 4.640 -0.011 0.000 0.210 638 D C 0.563 176.833 176.300 -0.051 0.000 1.047 638 D CA 0.410 54.385 54.000 -0.042 0.000 0.854 638 D CB 0.305 41.075 40.800 -0.051 0.000 0.936 638 D HN 0.620 nan 8.370 nan 0.000 0.514 639 K N -0.435 119.915 120.400 -0.083 0.000 2.593 639 K HA 0.446 4.760 4.320 -0.011 0.000 0.208 639 K C 0.850 177.476 176.600 0.044 0.000 1.051 639 K CA -0.135 56.110 56.287 -0.070 0.000 1.111 639 K CB 0.724 33.049 32.500 -0.291 0.000 0.849 639 K HN -0.078 nan 8.250 nan 0.000 0.479 640 G N 1.455 110.286 108.800 0.051 0.000 2.144 640 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.218 640 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.218 640 G C 0.257 175.219 174.900 0.104 0.000 0.988 640 G CA 0.040 45.196 45.100 0.093 0.000 0.659 640 G HN 0.368 nan 8.290 nan 0.000 0.522 641 M N -1.900 117.744 119.600 0.073 0.000 7.319 641 M HA -0.344 4.129 4.480 -0.011 0.000 0.134 641 M C 2.126 178.499 176.300 0.121 0.000 0.480 641 M CA 1.963 57.306 55.300 0.071 0.000 1.311 641 M CB -1.844 30.776 32.600 0.033 0.000 0.421 641 M HN 1.392 nan 8.290 nan 0.000 0.325 642 A N -0.321 122.575 122.820 0.127 0.000 2.084 642 A HA -0.120 4.194 4.320 -0.011 0.000 0.221 642 A C 1.966 179.589 177.584 0.065 0.000 1.161 642 A CA 2.614 54.738 52.037 0.146 0.000 0.653 642 A CB -0.787 18.329 19.000 0.194 0.000 0.802 642 A HN 0.677 nan 8.150 nan 0.000 0.457 643 S N -1.801 113.947 115.700 0.081 0.000 2.419 643 S HA -0.174 4.290 4.470 -0.011 0.000 0.235 643 S C 1.700 176.301 174.600 0.003 0.000 1.019 643 S CA 1.387 59.592 58.200 0.008 0.000 0.982 643 S CB -0.489 62.815 63.200 0.173 0.000 0.789 643 S HN 0.753 nan 8.310 nan 0.000 0.490 644 Y N 3.299 123.575 120.300 -0.039 0.000 2.145 644 Y HA -0.115 4.429 4.550 -0.011 0.000 0.286 644 Y C 2.024 177.876 175.900 -0.079 0.000 1.145 644 Y CA 1.365 59.437 58.100 -0.048 0.000 1.148 644 Y CB -0.718 37.726 38.460 -0.028 0.000 0.981 644 Y HN 0.270 nan 8.280 nan 0.000 0.507 645 N N 0.318 118.972 118.700 -0.076 0.000 2.149 645 N HA -0.226 4.507 4.740 -0.011 0.000 0.188 645 N C 1.968 177.304 175.510 -0.291 0.000 1.019 645 N CA 1.336 54.303 53.050 -0.138 0.000 0.857 645 N CB -0.435 38.095 38.487 0.072 0.000 0.997 645 N HN 0.479 nan 8.380 nan 0.000 0.426 646 A N 1.986 124.557 122.820 -0.416 0.000 1.877 646 A HA -0.150 4.164 4.320 -0.011 0.000 0.216 646 A C 2.203 179.503 177.584 -0.474 0.000 1.186 646 A CA 1.323 52.891 52.037 -0.782 0.000 0.620 646 A CB -0.392 18.116 19.000 -0.820 0.000 0.822 646 A HN 0.206 nan 8.150 nan 0.000 0.443 647 K N -0.529 119.674 120.400 -0.328 0.000 2.057 647 K HA -0.075 4.238 4.320 -0.011 0.000 0.207 647 K C 1.840 178.278 176.600 -0.270 0.000 1.049 647 K CA 1.547 57.687 56.287 -0.246 0.000 0.931 647 K CB -0.389 31.999 32.500 -0.186 0.000 0.714 647 K HN 0.531 nan 8.250 nan 0.000 0.440 648 I N 0.936 121.279 120.570 -0.377 0.000 2.208 648 I HA -0.327 3.836 4.170 -0.011 0.000 0.245 648 I C 2.194 178.176 176.117 -0.224 0.000 1.097 648 I CA 1.209 62.309 61.300 -0.333 0.000 1.363 648 I CB -0.224 37.531 38.000 -0.408 0.000 1.051 648 I HN 0.106 nan 8.210 nan 0.000 0.413 649 S N 0.674 116.242 115.700 -0.220 0.000 2.368 649 S HA -0.137 4.326 4.470 -0.011 0.000 0.225 649 S C 2.134 176.752 174.600 0.030 0.000 1.030 649 S CA 1.369 59.501 58.200 -0.113 0.000 0.999 649 S CB -0.827 62.297 63.200 -0.128 0.000 0.844 649 S HN 0.649 nan 8.310 nan 0.000 0.459 650 G N 1.909 110.678 108.800 -0.051 0.000 2.440 650 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.218 650 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.218 650 G C 1.382 176.306 174.900 0.041 0.000 1.154 650 G CA 0.736 45.839 45.100 0.005 0.000 0.767 650 G HN 0.441 nan 8.290 nan 0.000 0.552 651 K N -0.039 120.340 120.400 -0.036 0.000 2.147 651 K HA -0.005 4.308 4.320 -0.011 0.000 0.205 651 K C 2.557 179.131 176.600 -0.043 0.000 1.049 651 K CA 0.938 57.205 56.287 -0.035 0.000 0.936 651 K CB -0.214 32.240 32.500 -0.076 0.000 0.722 651 K HN 0.244 nan 8.250 nan 0.000 0.446 652 V N 0.578 120.427 119.914 -0.108 0.000 2.307 652 V HA -0.252 3.862 4.120 -0.011 0.000 0.245 652 V C 1.884 177.868 176.094 -0.183 0.000 1.045 652 V CA 1.657 63.837 62.300 -0.201 0.000 1.024 652 V CB -0.620 30.993 31.823 -0.350 0.000 0.651 652 V HN 0.233 nan 8.190 nan 0.000 0.449 653 Y N 0.485 120.763 120.300 -0.036 0.000 2.181 653 Y HA -0.219 4.324 4.550 -0.011 0.000 0.288 653 Y C 2.559 178.538 175.900 0.131 0.000 1.146 653 Y CA 1.644 59.755 58.100 0.018 0.000 1.164 653 Y CB -0.410 37.969 38.460 -0.134 0.000 0.982 653 Y HN 0.278 nan 8.280 nan 0.000 0.515 654 D N 0.133 120.679 120.400 0.243 0.000 2.104 654 D HA -0.206 4.427 4.640 -0.011 0.000 0.194 654 D C 1.969 178.315 176.300 0.078 0.000 0.994 654 D CA 1.494 55.594 54.000 0.167 0.000 0.830 654 D CB -0.306 40.558 40.800 0.107 0.000 0.959 654 D HN 0.455 nan 8.370 nan 0.000 0.452 655 E N -0.070 120.159 120.200 0.048 0.000 2.051 655 E HA -0.100 4.244 4.350 -0.011 0.000 0.192 655 E C 2.327 178.949 176.600 0.037 0.000 0.991 655 E CA 0.500 56.909 56.400 0.015 0.000 0.799 655 E CB -0.010 29.676 29.700 -0.023 0.000 0.748 655 E HN 0.202 nan 8.360 nan 0.000 0.449 656 L N -0.499 120.760 121.223 0.060 0.000 2.156 656 L HA -0.133 4.200 4.340 -0.011 0.000 0.208 656 L C 1.419 178.403 176.870 0.189 0.000 1.095 656 L CA 0.724 55.619 54.840 0.092 0.000 0.770 656 L CB -0.060 41.950 42.059 -0.081 0.000 0.914 656 L HN 0.209 nan 8.230 nan 0.000 0.439 657 Y N -0.443 119.866 120.300 0.015 0.000 2.524 657 Y HA 0.126 4.670 4.550 -0.011 0.000 0.266 657 Y C 0.546 176.309 175.900 -0.229 0.000 1.180 657 Y CA -0.983 57.068 58.100 -0.081 0.000 1.244 657 Y CB -0.335 38.037 38.460 -0.147 0.000 1.125 657 Y HN 0.121 nan 8.280 nan 0.000 0.524 658 E N 0.836 121.026 120.200 -0.017 0.000 2.199 658 E HA -0.362 3.981 4.350 -0.011 0.000 0.208 658 E C -0.332 176.180 176.600 -0.147 0.000 1.310 658 E CA 0.682 57.044 56.400 -0.064 0.000 0.709 658 E CB -1.622 28.047 29.700 -0.052 0.000 1.127 658 E HN 0.669 nan 8.360 nan 0.000 0.354 659 N N -1.738 116.832 118.700 -0.216 0.000 2.681 659 N HA -0.308 4.425 4.740 -0.011 0.000 0.250 659 N C 0.696 175.900 175.510 -0.510 0.000 1.133 659 N CA 1.610 54.492 53.050 -0.280 0.000 0.732 659 N CB -1.032 37.414 38.487 -0.068 0.000 1.107 659 N HN 0.756 nan 8.380 nan 0.000 0.559 660 G N -1.740 106.573 108.800 -0.812 0.000 2.201 660 G HA2 -0.271 3.683 3.960 -0.011 0.000 0.212 660 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.212 660 G C 0.615 175.421 174.900 -0.157 0.000 0.994 660 G CA 0.168 44.958 45.100 -0.518 0.000 0.644 660 G HN 0.376 nan 8.290 nan 0.000 0.508 661 N N 0.952 119.572 118.700 -0.133 0.000 2.461 661 N HA 0.116 4.850 4.740 -0.011 0.000 0.188 661 N C 0.675 176.153 175.510 -0.054 0.000 1.134 661 N CA 1.521 54.534 53.050 -0.063 0.000 0.878 661 N CB 0.190 38.646 38.487 -0.051 0.000 0.972 661 N HN 0.923 nan 8.380 nan 0.000 0.456 662 K N -0.984 119.374 120.400 -0.070 0.000 2.610 662 K HA 0.371 4.684 4.320 -0.011 0.000 0.278 662 K C -1.736 174.774 176.600 -0.150 0.000 0.964 662 K CA -0.887 55.352 56.287 -0.079 0.000 0.859 662 K CB 1.181 33.634 32.500 -0.078 0.000 1.434 662 K HN -0.408 nan 8.250 nan 0.000 0.410 663 K N 1.902 122.184 120.400 -0.197 0.000 2.183 663 K HA 0.233 4.546 4.320 -0.011 0.000 0.274 663 K C -1.213 175.111 176.600 -0.460 0.000 1.009 663 K CA -0.608 55.427 56.287 -0.419 0.000 0.888 663 K CB 0.510 32.903 32.500 -0.178 0.000 1.078 663 K HN 0.552 nan 8.250 nan 0.000 0.459 664 Y N 1.697 121.448 120.300 -0.916 0.000 2.712 664 Y HA -0.020 4.523 4.550 -0.011 0.000 0.333 664 Y C -0.232 175.541 175.900 -0.211 0.000 1.225 664 Y CA 0.379 58.214 58.100 -0.441 0.000 1.499 664 Y CB 0.576 38.857 38.460 -0.299 0.000 1.288 664 Y HN 0.632 nan 8.280 nan 0.000 0.575 665 D N 6.235 126.080 120.400 -0.924 0.000 2.686 665 D HA 0.129 4.763 4.640 -0.011 0.000 0.249 665 D C 0.608 176.378 176.300 -0.883 0.000 1.260 665 D CA -0.517 53.026 54.000 -0.761 0.000 0.910 665 D CB 0.643 41.230 40.800 -0.354 0.000 1.323 665 D HN 0.618 nan 8.370 nan 0.000 0.561 666 I N 0.040 120.123 120.570 -0.812 0.000 2.850 666 I HA 0.024 4.188 4.170 -0.011 0.000 0.266 666 I C -0.079 175.893 176.117 -0.243 0.000 1.257 666 I CA 1.040 62.085 61.300 -0.425 0.000 1.465 666 I CB 0.152 37.985 38.000 -0.279 0.000 1.091 666 I HN 0.150 nan 8.210 nan 0.000 0.467 667 D N 1.458 121.714 120.400 -0.241 0.000 2.538 667 D HA 0.157 4.790 4.640 -0.011 0.000 0.231 667 D C 0.333 176.560 176.300 -0.122 0.000 1.229 667 D CA 0.053 53.962 54.000 -0.153 0.000 0.828 667 D CB 0.578 41.296 40.800 -0.137 0.000 1.035 667 D HN 0.622 nan 8.370 nan 0.000 0.495 668 E N 0.000 120.121 120.200 -0.131 0.000 2.725 668 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 668 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 668 E CB 0.000 29.639 29.700 -0.101 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440