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 1mwt_1_B DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEMTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KXXXXKKRVD 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 PFYNAQIXXX XLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGMQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELXXX XXXXXRQIGW 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 0.000 176.256 176.300 -0.073 0.000 2.045 27 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 27 D CB 0.000 40.684 40.800 -0.194 0.000 0.688 28 K N 1.416 121.795 120.400 -0.036 0.000 2.207 28 K HA -0.274 4.045 4.320 -0.002 0.000 0.208 28 K C 1.801 178.392 176.600 -0.015 0.000 1.046 28 K CA 2.282 58.555 56.287 -0.022 0.000 0.929 28 K CB 0.305 32.801 32.500 -0.006 0.000 0.720 28 K HN 0.462 nan 8.250 nan 0.000 0.463 29 E N 0.211 120.409 120.200 -0.003 0.000 2.046 29 E HA -0.173 4.175 4.350 -0.002 0.000 0.190 29 E C 2.098 178.698 176.600 0.001 0.000 0.982 29 E CA 1.218 57.632 56.400 0.024 0.000 0.800 29 E CB -0.460 29.284 29.700 0.073 0.000 0.756 29 E HN 0.342 nan 8.360 nan 0.000 0.449 30 I N 1.894 122.403 120.570 -0.101 0.000 2.208 30 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 30 I C 2.323 178.365 176.117 -0.125 0.000 1.097 30 I CA 1.123 62.262 61.300 -0.269 0.000 1.363 30 I CB -0.517 37.084 38.000 -0.664 0.000 1.051 30 I HN 0.223 nan 8.210 nan 0.000 0.413 31 N N 0.953 119.594 118.700 -0.099 0.000 2.166 31 N HA -0.161 4.577 4.740 -0.002 0.000 0.186 31 N C 1.506 177.014 175.510 -0.003 0.000 1.019 31 N CA 1.289 54.315 53.050 -0.041 0.000 0.856 31 N CB -0.445 38.017 38.487 -0.043 0.000 0.993 31 N HN 0.517 nan 8.380 nan 0.000 0.426 32 N N -0.072 118.632 118.700 0.006 0.000 2.104 32 N HA -0.102 4.636 4.740 -0.002 0.000 0.190 32 N C 1.406 176.938 175.510 0.037 0.000 1.024 32 N CA 1.282 54.345 53.050 0.021 0.000 0.853 32 N CB -0.002 38.502 38.487 0.028 0.000 1.008 32 N HN 0.167 nan 8.380 nan 0.000 0.424 33 T N 1.425 116.021 114.554 0.070 0.000 2.737 33 T HA -0.018 4.331 4.350 -0.002 0.000 0.265 33 T C 1.972 176.690 174.700 0.030 0.000 1.038 33 T CA 0.698 62.851 62.100 0.088 0.000 1.144 33 T CB -0.107 68.884 68.868 0.205 0.000 0.866 33 T HN 0.182 nan 8.240 nan 0.000 0.434 34 I N 1.351 121.941 120.570 0.034 0.000 2.286 34 I HA -0.166 4.003 4.170 -0.002 0.000 0.248 34 I C 2.183 178.291 176.117 -0.015 0.000 1.115 34 I CA 1.163 62.450 61.300 -0.022 0.000 1.392 34 I CB -0.415 37.624 38.000 0.065 0.000 1.065 34 I HN 0.199 nan 8.210 nan 0.000 0.418 35 D N 1.300 121.701 120.400 0.002 0.000 2.144 35 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 35 D C 2.281 178.579 176.300 -0.002 0.000 0.978 35 D CA 1.413 55.412 54.000 -0.001 0.000 0.833 35 D CB -0.071 40.730 40.800 0.001 0.000 0.961 35 D HN 0.334 nan 8.370 nan 0.000 0.470 36 A N 1.066 123.888 122.820 0.003 0.000 1.940 36 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 36 A C 2.347 179.935 177.584 0.006 0.000 1.176 36 A CA 0.903 52.943 52.037 0.003 0.000 0.631 36 A CB -0.696 18.318 19.000 0.024 0.000 0.814 36 A HN 0.195 nan 8.150 nan 0.000 0.446 37 I N -0.592 119.988 120.570 0.016 0.000 2.252 37 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 37 I C 2.447 178.617 176.117 0.087 0.000 1.102 37 I CA 1.527 62.870 61.300 0.073 0.000 1.385 37 I CB -0.489 37.502 38.000 -0.016 0.000 1.064 37 I HN 0.413 nan 8.210 nan 0.000 0.414 38 E N 0.800 121.015 120.200 0.024 0.000 2.110 38 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 38 E C 1.185 177.801 176.600 0.026 0.000 0.988 38 E CA 1.202 57.620 56.400 0.030 0.000 0.804 38 E CB -0.081 29.621 29.700 0.003 0.000 0.745 38 E HN 0.510 nan 8.360 nan 0.000 0.458 39 D N 0.279 120.675 120.400 -0.007 0.000 2.349 39 D HA -0.012 4.627 4.640 -0.002 0.000 0.224 39 D C 0.032 176.264 176.300 -0.114 0.000 1.029 39 D CA 0.269 54.245 54.000 -0.040 0.000 0.879 39 D CB 0.233 41.009 40.800 -0.040 0.000 0.906 39 D HN 0.080 nan 8.370 nan 0.000 0.528 40 K N 0.499 120.811 120.400 -0.147 0.000 3.069 40 K HA -0.180 4.138 4.320 -0.002 0.000 0.267 40 K C 0.091 176.189 176.600 -0.837 0.000 1.082 40 K CA 0.171 56.139 56.287 -0.532 0.000 0.782 40 K CB -1.721 30.549 32.500 -0.384 0.000 1.230 40 K HN 0.047 nan 8.250 nan 0.000 0.488 41 N N 1.106 119.581 118.700 -0.375 0.000 2.807 41 N HA 0.125 4.864 4.740 -0.002 0.000 0.259 41 N C 0.582 176.028 175.510 -0.107 0.000 1.149 41 N CA -0.087 52.824 53.050 -0.231 0.000 1.042 41 N CB -0.228 38.209 38.487 -0.084 0.000 1.367 41 N HN 0.179 nan 8.380 nan 0.000 0.516 42 F N 1.297 121.272 119.950 0.042 0.000 2.126 42 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 42 F C 2.132 177.948 175.800 0.026 0.000 1.096 42 F CA 0.632 58.648 58.000 0.027 0.000 1.255 42 F CB 0.163 39.151 39.000 -0.021 0.000 0.997 42 F HN 0.250 nan 8.300 nan 0.000 0.479 43 K N 0.207 120.718 120.400 0.185 0.000 2.147 43 K HA -0.205 4.114 4.320 -0.002 0.000 0.205 43 K C 1.935 178.631 176.600 0.160 0.000 1.049 43 K CA 1.094 57.462 56.287 0.135 0.000 0.936 43 K CB -0.540 32.005 32.500 0.075 0.000 0.722 43 K HN 0.254 nan 8.250 nan 0.000 0.446 44 Q N 0.972 120.839 119.800 0.112 0.000 2.083 44 Q HA -0.040 4.298 4.340 -0.002 0.000 0.198 44 Q C 2.017 178.077 176.000 0.100 0.000 0.969 44 Q CA 1.154 57.009 55.803 0.087 0.000 0.838 44 Q CB -0.239 28.530 28.738 0.051 0.000 0.900 44 Q HN 0.021 nan 8.270 nan 0.000 0.436 45 V N 0.547 120.541 119.914 0.133 0.000 2.287 45 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 45 V C 2.062 178.224 176.094 0.113 0.000 1.053 45 V CA 2.097 64.483 62.300 0.142 0.000 1.027 45 V CB -0.929 31.035 31.823 0.234 0.000 0.646 45 V HN 0.480 nan 8.190 nan 0.000 0.447 46 Y N 1.542 121.823 120.300 -0.032 0.000 2.097 46 Y HA -0.252 4.297 4.550 -0.002 0.000 0.282 46 Y C 2.531 178.384 175.900 -0.079 0.000 1.152 46 Y CA 1.861 59.880 58.100 -0.136 0.000 1.136 46 Y CB -0.304 38.066 38.460 -0.150 0.000 0.975 46 Y HN 0.049 nan 8.280 nan 0.000 0.498 47 K N 0.222 120.593 120.400 -0.049 0.000 2.152 47 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 47 K C 1.251 177.786 176.600 -0.108 0.000 1.048 47 K CA 1.615 57.822 56.287 -0.132 0.000 0.933 47 K CB -0.546 31.963 32.500 0.015 0.000 0.721 47 K HN 0.508 nan 8.250 nan 0.000 0.447 48 D N 0.440 120.819 120.400 -0.035 0.000 2.340 48 D HA 0.029 4.668 4.640 -0.002 0.000 0.220 48 D C 0.179 176.478 176.300 -0.001 0.000 1.039 48 D CA 0.183 54.191 54.000 0.013 0.000 0.866 48 D CB 0.273 41.116 40.800 0.072 0.000 0.913 48 D HN -0.078 nan 8.370 nan 0.000 0.523 49 S N 0.271 115.923 115.700 -0.080 0.000 2.632 49 S HA 0.251 4.720 4.470 -0.002 0.000 0.267 49 S C 0.669 175.232 174.600 -0.062 0.000 1.276 49 S CA -0.734 57.423 58.200 -0.071 0.000 0.998 49 S CB 1.343 64.474 63.200 -0.115 0.000 0.953 49 S HN 0.274 nan 8.310 nan 0.000 0.547 50 S N 0.993 116.688 115.700 -0.009 0.000 2.589 50 S HA 0.065 4.534 4.470 -0.002 0.000 0.265 50 S C 0.834 175.448 174.600 0.025 0.000 1.342 50 S CA -0.291 57.934 58.200 0.040 0.000 1.005 50 S CB -0.077 63.167 63.200 0.074 0.000 0.909 50 S HN 0.748 nan 8.310 nan 0.000 0.555 51 Y N 2.035 122.306 120.300 -0.049 0.000 2.145 51 Y HA -0.078 4.471 4.550 -0.002 0.000 0.286 51 Y C 1.786 177.663 175.900 -0.039 0.000 1.145 51 Y CA 1.762 59.827 58.100 -0.058 0.000 1.148 51 Y CB -0.346 38.090 38.460 -0.040 0.000 0.981 51 Y HN 0.699 nan 8.280 nan 0.000 0.507 52 I N -0.082 120.580 120.570 0.153 0.000 2.353 52 I HA -0.259 3.910 4.170 -0.002 0.000 0.248 52 I C 2.630 178.741 176.117 -0.010 0.000 1.119 52 I CA 1.350 62.688 61.300 0.063 0.000 1.417 52 I CB -0.500 37.595 38.000 0.159 0.000 1.078 52 I HN 0.386 nan 8.210 nan 0.000 0.421 53 S N 1.866 117.579 115.700 0.022 0.000 2.368 53 S HA -0.209 4.260 4.470 -0.002 0.000 0.224 53 S C 1.968 176.551 174.600 -0.029 0.000 1.029 53 S CA 1.086 59.321 58.200 0.059 0.000 0.988 53 S CB -0.504 62.777 63.200 0.135 0.000 0.838 53 S HN 0.496 nan 8.310 nan 0.000 0.462 54 K N 0.855 121.173 120.400 -0.138 0.000 2.288 54 K HA 0.096 4.415 4.320 -0.002 0.000 0.201 54 K C 2.246 178.748 176.600 -0.163 0.000 1.048 54 K CA 1.255 57.423 56.287 -0.199 0.000 0.956 54 K CB -0.508 31.767 32.500 -0.376 0.000 0.746 54 K HN 0.361 nan 8.250 nan 0.000 0.461 55 S N 1.501 117.066 115.700 -0.226 0.000 2.355 55 S HA -0.130 4.339 4.470 -0.002 0.000 0.222 55 S C 1.551 176.088 174.600 -0.105 0.000 1.031 55 S CA 1.268 59.330 58.200 -0.229 0.000 0.993 55 S CB -0.237 62.748 63.200 -0.359 0.000 0.859 55 S HN 0.305 nan 8.310 nan 0.000 0.453 56 D N 1.214 121.583 120.400 -0.052 0.000 2.117 56 D HA -0.045 4.594 4.640 -0.002 0.000 0.197 56 D C 1.794 178.105 176.300 0.018 0.000 0.987 56 D CA 0.960 54.964 54.000 0.006 0.000 0.829 56 D CB -0.374 40.459 40.800 0.056 0.000 0.961 56 D HN 0.471 nan 8.370 nan 0.000 0.460 57 N N 0.018 118.718 118.700 0.000 0.000 2.336 57 N HA 0.070 4.809 4.740 -0.002 0.000 0.177 57 N C 1.170 176.621 175.510 -0.097 0.000 1.018 57 N CA 0.927 53.963 53.050 -0.023 0.000 0.878 57 N CB 0.918 39.353 38.487 -0.086 0.000 0.997 57 N HN 0.176 nan 8.380 nan 0.000 0.433 58 G N 1.435 110.168 108.800 -0.112 0.000 2.705 58 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.686 58 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.686 58 G C 0.246 175.030 174.900 -0.192 0.000 1.285 58 G CA -0.083 44.955 45.100 -0.104 0.000 0.800 58 G HN 0.221 nan 8.290 nan 0.000 0.611 59 E N -0.350 119.701 120.200 -0.249 0.000 2.106 59 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 59 E C 2.684 179.010 176.600 -0.456 0.000 0.984 59 E CA 1.555 57.585 56.400 -0.618 0.000 0.806 59 E CB -0.059 29.130 29.700 -0.852 0.000 0.750 59 E HN 0.485 nan 8.360 nan 0.000 0.458 60 V N 1.073 120.813 119.914 -0.289 0.000 2.287 60 V HA -0.263 3.855 4.120 -0.002 0.000 0.248 60 V C 2.361 178.321 176.094 -0.223 0.000 1.053 60 V CA 2.238 64.406 62.300 -0.221 0.000 1.027 60 V CB -0.514 31.224 31.823 -0.141 0.000 0.646 60 V HN 0.285 nan 8.190 nan 0.000 0.447 61 E N -0.085 119.989 120.200 -0.210 0.000 2.150 61 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 61 E C 2.025 178.433 176.600 -0.321 0.000 0.985 61 E CA 1.551 57.845 56.400 -0.177 0.000 0.814 61 E CB -0.238 29.410 29.700 -0.087 0.000 0.752 61 E HN 0.596 nan 8.360 nan 0.000 0.466 62 M N -0.915 118.364 119.600 -0.536 0.000 2.476 62 M HA 0.041 4.520 4.480 -0.002 0.000 0.262 62 M C 1.657 177.682 176.300 -0.458 0.000 1.111 62 M CA 1.521 56.370 55.300 -0.751 0.000 1.127 62 M CB 0.419 32.401 32.600 -1.030 0.000 1.376 62 M HN 0.228 nan 8.290 nan 0.000 0.465 63 T N -3.870 110.438 114.554 -0.410 0.000 2.954 63 T HA 0.222 4.571 4.350 -0.002 0.000 0.252 63 T C 1.341 175.869 174.700 -0.287 0.000 0.983 63 T CA -0.130 61.785 62.100 -0.309 0.000 0.941 63 T CB 0.248 68.971 68.868 -0.242 0.000 1.141 63 T HN 0.256 nan 8.240 nan 0.000 0.500 64 E N 0.865 120.905 120.200 -0.267 0.000 2.206 64 E HA 0.260 4.609 4.350 -0.002 0.000 0.195 64 E C 2.297 178.775 176.600 -0.203 0.000 0.935 64 E CA -0.182 56.108 56.400 -0.183 0.000 0.875 64 E CB 0.156 29.777 29.700 -0.132 0.000 0.841 64 E HN 0.244 nan 8.360 nan 0.000 0.477 65 R N 1.111 121.485 120.500 -0.210 0.000 2.091 65 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 65 R C -0.739 175.410 176.300 -0.250 0.000 1.136 65 R CA 1.542 57.544 56.100 -0.162 0.000 0.959 65 R CB -0.759 29.488 30.300 -0.089 0.000 0.856 65 R HN 0.048 nan 8.270 nan 0.000 0.437 66 P HA -0.151 nan 4.420 nan 0.000 0.216 66 P C 1.088 178.035 177.300 -0.588 0.000 1.150 66 P CA 1.311 63.930 63.100 -0.801 0.000 0.837 66 P CB -0.027 30.733 31.700 -1.566 0.000 0.786 67 I N -0.513 119.842 120.570 -0.359 0.000 2.163 67 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 67 I C 2.165 178.310 176.117 0.047 0.000 1.085 67 I CA 1.778 63.095 61.300 0.028 0.000 1.347 67 I CB -0.517 37.532 38.000 0.081 0.000 1.044 67 I HN -0.027 nan 8.210 nan 0.000 0.408 68 K N 0.668 121.061 120.400 -0.012 0.000 2.057 68 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 68 K C 2.072 178.708 176.600 0.060 0.000 1.050 68 K CA 1.332 57.635 56.287 0.027 0.000 0.935 68 K CB -0.161 32.340 32.500 0.003 0.000 0.715 68 K HN 0.277 nan 8.250 nan 0.000 0.439 69 I N 0.201 120.793 120.570 0.035 0.000 2.142 69 I HA -0.307 3.862 4.170 -0.002 0.000 0.240 69 I C 2.160 178.430 176.117 0.255 0.000 1.078 69 I CA 1.555 62.917 61.300 0.105 0.000 1.343 69 I CB -0.363 37.678 38.000 0.069 0.000 1.046 69 I HN 0.215 nan 8.210 nan 0.000 0.405 70 Y N 0.721 121.072 120.300 0.085 0.000 2.224 70 Y HA -0.265 4.284 4.550 -0.002 0.000 0.289 70 Y C 2.430 178.392 175.900 0.104 0.000 1.146 70 Y CA 0.790 58.962 58.100 0.118 0.000 1.182 70 Y CB -0.328 38.249 38.460 0.195 0.000 0.983 70 Y HN 0.287 nan 8.280 nan 0.000 0.524 71 N N -0.210 118.646 118.700 0.260 0.000 2.244 71 N HA -0.147 4.591 4.740 -0.002 0.000 0.183 71 N C 1.899 177.490 175.510 0.134 0.000 1.016 71 N CA 1.475 54.626 53.050 0.168 0.000 0.866 71 N CB -0.336 38.229 38.487 0.131 0.000 0.980 71 N HN 0.244 nan 8.380 nan 0.000 0.430 72 S N -0.445 115.334 115.700 0.131 0.000 2.461 72 S HA 0.081 4.550 4.470 -0.002 0.000 0.228 72 S C 1.655 176.348 174.600 0.155 0.000 1.005 72 S CA 0.408 58.676 58.200 0.113 0.000 0.942 72 S CB -0.208 63.039 63.200 0.078 0.000 0.776 72 S HN 0.213 nan 8.310 nan 0.000 0.514 73 L N 0.606 121.927 121.223 0.164 0.000 2.477 73 L HA 0.335 4.674 4.340 -0.002 0.000 0.220 73 L C 1.762 178.758 176.870 0.210 0.000 1.106 73 L CA 0.455 55.416 54.840 0.202 0.000 0.851 73 L CB -0.315 41.815 42.059 0.118 0.000 0.994 73 L HN 0.580 nan 8.230 nan 0.000 0.462 74 G N 0.618 109.500 108.800 0.136 0.000 2.147 74 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.244 74 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.244 74 G C 0.297 175.223 174.900 0.042 0.000 1.005 74 G CA 0.085 45.228 45.100 0.073 0.000 0.713 74 G HN 0.069 nan 8.290 nan 0.000 0.515 75 V N -0.258 119.675 119.914 0.030 0.000 2.780 75 V HA -0.023 4.096 4.120 -0.002 0.000 0.301 75 V C 1.594 177.677 176.094 -0.019 0.000 1.168 75 V CA 1.989 64.257 62.300 -0.054 0.000 1.305 75 V CB 0.896 32.587 31.823 -0.220 0.000 0.858 75 V HN 0.560 nan 8.190 nan 0.000 0.502 76 K N 1.775 122.160 120.400 -0.025 0.000 2.425 76 K HA 0.270 4.589 4.320 -0.002 0.000 0.201 76 K C -0.117 176.479 176.600 -0.007 0.000 1.128 76 K CA 0.115 56.398 56.287 -0.007 0.000 1.000 76 K CB 0.692 33.190 32.500 -0.004 0.000 0.961 76 K HN 0.874 nan 8.250 nan 0.000 0.555 77 D N -0.267 120.122 120.400 -0.017 0.000 2.734 77 D HA 0.284 4.923 4.640 -0.002 0.000 0.224 77 D C -1.668 174.634 176.300 0.004 0.000 1.222 77 D CA -0.452 53.546 54.000 -0.003 0.000 0.761 77 D CB 1.261 42.063 40.800 0.005 0.000 1.569 77 D HN -0.129 nan 8.370 nan 0.000 0.477 78 I N 2.360 122.946 120.570 0.026 0.000 2.646 78 I HA 0.536 4.705 4.170 -0.002 0.000 0.299 78 I C -0.628 175.525 176.117 0.059 0.000 1.036 78 I CA -0.910 60.433 61.300 0.071 0.000 1.074 78 I CB 2.033 40.104 38.000 0.119 0.000 1.258 78 I HN 0.262 nan 8.210 nan 0.000 0.430 79 N N 6.204 124.949 118.700 0.076 0.000 2.478 79 N HA 0.455 5.193 4.740 -0.002 0.000 0.291 79 N C -1.225 174.301 175.510 0.028 0.000 1.090 79 N CA -0.326 52.747 53.050 0.039 0.000 0.911 79 N CB 2.679 41.187 38.487 0.035 0.000 1.546 79 N HN 0.445 nan 8.380 nan 0.000 0.500 80 I N 2.809 123.367 120.570 -0.020 0.000 2.412 80 I HA 0.176 4.345 4.170 -0.002 0.000 0.279 80 I C 0.108 176.219 176.117 -0.010 0.000 1.063 80 I CA -0.588 60.686 61.300 -0.044 0.000 1.193 80 I CB 0.603 38.545 38.000 -0.095 0.000 1.370 80 I HN 0.150 nan 8.210 nan 0.000 0.479 81 Q N 3.410 123.209 119.800 -0.000 0.000 2.166 81 Q HA 0.199 4.538 4.340 -0.002 0.000 0.226 81 Q C 0.374 176.370 176.000 -0.007 0.000 0.989 81 Q CA -0.576 55.226 55.803 -0.001 0.000 0.966 81 Q CB 0.854 29.594 28.738 0.004 0.000 1.173 81 Q HN 0.516 nan 8.270 nan 0.000 0.509 82 D N 0.391 120.786 120.400 -0.009 0.000 2.699 82 D HA -0.167 4.472 4.640 -0.002 0.000 0.239 82 D C -0.919 175.370 176.300 -0.019 0.000 1.136 82 D CA 0.412 54.403 54.000 -0.014 0.000 0.668 82 D CB -0.196 40.596 40.800 -0.015 0.000 1.060 82 D HN 0.450 nan 8.370 nan 0.000 0.429 83 R N 1.386 121.876 120.500 -0.016 0.000 2.345 83 R HA 0.184 4.523 4.340 -0.002 0.000 0.331 83 R C 0.338 176.621 176.300 -0.029 0.000 1.067 83 R CA 0.156 56.246 56.100 -0.016 0.000 0.962 83 R CB 0.559 30.855 30.300 -0.007 0.000 0.987 83 R HN 0.072 nan 8.270 nan 0.000 0.451 84 K N 4.114 124.495 120.400 -0.032 0.000 2.293 84 K HA 0.360 4.678 4.320 -0.002 0.000 0.267 84 K C -0.167 176.404 176.600 -0.049 0.000 1.010 84 K CA -0.266 55.998 56.287 -0.038 0.000 0.875 84 K CB 1.425 33.905 32.500 -0.033 0.000 1.106 84 K HN 0.356 nan 8.250 nan 0.000 0.450 85 I N 2.517 123.044 120.570 -0.072 0.000 2.577 85 I HA 0.413 4.582 4.170 -0.002 0.000 0.305 85 I C -0.153 175.907 176.117 -0.096 0.000 0.986 85 I CA -0.699 60.535 61.300 -0.109 0.000 1.189 85 I CB 1.521 39.420 38.000 -0.168 0.000 1.355 85 I HN 0.545 nan 8.210 nan 0.000 0.476 86 K N 4.495 124.830 120.400 -0.109 0.000 2.610 86 K HA 0.300 4.619 4.320 -0.002 0.000 0.278 86 K C -1.538 175.012 176.600 -0.084 0.000 0.964 86 K CA -0.863 55.378 56.287 -0.078 0.000 0.859 86 K CB 1.952 34.428 32.500 -0.040 0.000 1.434 86 K HN 0.545 nan 8.250 nan 0.000 0.410 93 K N 1.892 122.348 120.400 0.093 0.000 2.328 93 K HA 0.479 4.798 4.320 -0.002 0.000 0.246 93 K C -0.938 175.673 176.600 0.019 0.000 0.955 93 K CA -0.999 55.177 56.287 -0.185 0.000 0.817 93 K CB 2.601 34.638 32.500 -0.772 0.000 1.208 93 K HN 0.422 nan 8.250 nan 0.000 0.432 94 R N 2.130 122.623 120.500 -0.012 0.000 2.561 94 R HA 0.414 4.753 4.340 -0.002 0.000 0.297 94 R C -1.654 174.668 176.300 0.037 0.000 0.969 94 R CA -0.522 55.617 56.100 0.065 0.000 0.879 94 R CB 1.536 31.862 30.300 0.043 0.000 1.178 94 R HN 0.332 nan 8.270 nan 0.000 0.445 95 V N 4.404 124.389 119.914 0.118 0.000 2.444 95 V HA 0.309 4.427 4.120 -0.002 0.000 0.294 95 V C -0.807 175.300 176.094 0.021 0.000 1.022 95 V CA -0.769 61.579 62.300 0.081 0.000 0.850 95 V CB 1.800 33.744 31.823 0.202 0.000 0.992 95 V HN 0.740 nan 8.190 nan 0.000 0.426 96 D N 4.091 124.475 120.400 -0.026 0.000 2.344 96 D HA 0.789 5.428 4.640 -0.002 0.000 0.239 96 D C -0.059 176.197 176.300 -0.074 0.000 1.064 96 D CA 0.164 54.123 54.000 -0.068 0.000 0.829 96 D CB 2.370 43.141 40.800 -0.047 0.000 1.129 96 D HN 0.735 nan 8.370 nan 0.000 0.506 97 A N 2.126 124.874 122.820 -0.120 0.000 2.533 97 A HA 0.584 4.902 4.320 -0.002 0.000 0.293 97 A C -1.203 176.334 177.584 -0.079 0.000 1.228 97 A CA -0.640 51.345 52.037 -0.087 0.000 0.689 97 A CB 1.688 20.644 19.000 -0.074 0.000 1.303 97 A HN 0.279 nan 8.150 nan 0.000 0.444 98 Q N 0.420 120.198 119.800 -0.036 0.000 2.400 98 Q HA 0.409 4.748 4.340 -0.002 0.000 0.255 98 Q C -1.846 174.191 176.000 0.061 0.000 1.008 98 Q CA -0.006 55.799 55.803 0.004 0.000 0.841 98 Q CB 0.509 29.251 28.738 0.006 0.000 1.220 98 Q HN 0.579 nan 8.270 nan 0.000 0.474 99 Y N 4.041 124.302 120.300 -0.066 0.000 2.556 99 Y HA 0.273 4.822 4.550 -0.002 0.000 0.352 99 Y C -0.405 175.485 175.900 -0.016 0.000 1.006 99 Y CA -0.566 57.518 58.100 -0.027 0.000 1.277 99 Y CB 0.536 38.965 38.460 -0.051 0.000 1.136 99 Y HN 0.323 nan 8.280 nan 0.000 0.523 100 K N 7.558 128.138 120.400 0.300 0.000 2.235 100 K HA 0.538 4.857 4.320 -0.002 0.000 0.266 100 K C -1.131 175.568 176.600 0.164 0.000 0.980 100 K CA -0.510 55.872 56.287 0.158 0.000 0.849 100 K CB 1.997 34.548 32.500 0.086 0.000 1.098 100 K HN 0.591 nan 8.250 nan 0.000 0.445 101 I N 2.206 122.819 120.570 0.071 0.000 2.608 101 I HA 0.340 4.509 4.170 -0.002 0.000 0.295 101 I C -0.659 175.455 176.117 -0.004 0.000 1.049 101 I CA -1.243 60.069 61.300 0.021 0.000 1.063 101 I CB 2.054 40.014 38.000 -0.066 0.000 1.248 101 I HN 0.239 nan 8.210 nan 0.000 0.424 102 K N 2.993 123.384 120.400 -0.014 0.000 2.206 102 K HA 0.670 4.988 4.320 -0.002 0.000 0.264 102 K C -0.434 176.159 176.600 -0.012 0.000 0.967 102 K CA -0.383 55.901 56.287 -0.004 0.000 0.844 102 K CB 1.766 34.266 32.500 0.000 0.000 1.099 102 K HN 0.785 nan 8.250 nan 0.000 0.441 103 T N -1.254 113.309 114.554 0.015 0.000 2.841 103 T HA 0.369 4.718 4.350 -0.002 0.000 0.296 103 T C 0.185 174.897 174.700 0.021 0.000 1.166 103 T CA -0.904 61.218 62.100 0.038 0.000 1.007 103 T CB 0.944 69.872 68.868 0.100 0.000 1.253 103 T HN 0.312 nan 8.240 nan 0.000 0.511 104 N N -0.297 118.386 118.700 -0.028 0.000 2.515 104 N HA 0.090 4.829 4.740 -0.002 0.000 0.191 104 N C -0.022 175.274 175.510 -0.357 0.000 1.182 104 N CA 0.487 53.423 53.050 -0.190 0.000 0.879 104 N CB -0.324 37.996 38.487 -0.278 0.000 0.984 104 N HN 0.610 nan 8.380 nan 0.000 0.453 105 Y N -0.836 119.406 120.300 -0.098 0.000 2.481 105 Y HA 0.394 4.943 4.550 -0.002 0.000 0.247 105 Y C 1.587 177.529 175.900 0.070 0.000 1.151 105 Y CA 0.061 58.061 58.100 -0.167 0.000 1.238 105 Y CB 0.950 39.238 38.460 -0.287 0.000 1.179 105 Y HN 0.012 nan 8.280 nan 0.000 0.524 106 G N 0.093 108.995 108.800 0.170 0.000 2.270 106 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.268 106 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.268 106 G C -1.779 173.176 174.900 0.091 0.000 1.312 106 G CA -1.137 44.050 45.100 0.145 0.000 1.050 106 G HN -0.046 nan 8.290 nan 0.000 0.474 107 N N 0.122 118.864 118.700 0.070 0.000 2.342 107 N HA 0.592 5.330 4.740 -0.002 0.000 0.293 107 N C -0.535 174.989 175.510 0.024 0.000 1.026 107 N CA -0.412 52.661 53.050 0.039 0.000 0.857 107 N CB 1.911 40.416 38.487 0.030 0.000 1.256 107 N HN 0.538 nan 8.380 nan 0.000 0.484 108 I N 1.009 121.579 120.570 -0.000 0.000 2.315 108 I HA 0.153 4.322 4.170 -0.002 0.000 0.291 108 I C -0.099 176.001 176.117 -0.027 0.000 1.006 108 I CA -0.230 61.051 61.300 -0.031 0.000 1.265 108 I CB 0.869 38.822 38.000 -0.077 0.000 1.387 108 I HN 0.295 nan 8.210 nan 0.000 0.475 109 D N 7.305 127.690 120.400 -0.025 0.000 2.363 109 D HA 0.353 4.991 4.640 -0.002 0.000 0.258 109 D C -0.560 175.726 176.300 -0.024 0.000 1.259 109 D CA -0.396 53.600 54.000 -0.007 0.000 0.921 109 D CB 0.655 41.458 40.800 0.005 0.000 1.201 109 D HN 0.412 nan 8.370 nan 0.000 0.524 110 R N 1.194 121.671 120.500 -0.039 0.000 2.892 110 R HA 0.509 4.848 4.340 -0.002 0.000 0.265 110 R C 0.112 176.393 176.300 -0.033 0.000 1.025 110 R CA -1.053 55.011 56.100 -0.061 0.000 0.982 110 R CB 1.360 31.582 30.300 -0.131 0.000 1.185 110 R HN 0.295 nan 8.270 nan 0.000 0.484 111 N N 0.752 119.421 118.700 -0.053 0.000 2.498 111 N HA 0.308 5.047 4.740 -0.002 0.000 0.287 111 N C -0.378 175.074 175.510 -0.097 0.000 1.097 111 N CA -0.468 52.547 53.050 -0.058 0.000 0.973 111 N CB 1.754 40.208 38.487 -0.055 0.000 1.153 111 N HN 0.309 nan 8.380 nan 0.000 0.472 112 V N -1.291 118.530 119.914 -0.154 0.000 3.046 112 V HA 0.546 4.665 4.120 -0.002 0.000 0.316 112 V C -0.479 175.407 176.094 -0.346 0.000 1.104 112 V CA -1.044 61.099 62.300 -0.261 0.000 1.006 112 V CB 1.736 33.342 31.823 -0.361 0.000 1.058 112 V HN 0.663 nan 8.190 nan 0.000 0.440 113 Q N 1.322 120.939 119.800 -0.305 0.000 2.363 113 Q HA 0.533 4.872 4.340 -0.002 0.000 0.265 113 Q C -1.737 174.215 176.000 -0.080 0.000 1.032 113 Q CA -0.144 55.553 55.803 -0.176 0.000 0.746 113 Q CB 2.006 30.709 28.738 -0.057 0.000 1.237 113 Q HN 0.790 nan 8.270 nan 0.000 0.475 114 F N 2.464 122.445 119.950 0.051 0.000 2.361 114 F HA 0.352 4.878 4.527 -0.002 0.000 0.364 114 F C 0.439 176.303 175.800 0.106 0.000 1.120 114 F CA -0.784 57.242 58.000 0.043 0.000 1.102 114 F CB 1.015 40.103 39.000 0.146 0.000 1.183 114 F HN 0.371 nan 8.300 nan 0.000 0.476 115 N N 3.526 122.337 118.700 0.184 0.000 2.438 115 N HA 0.447 5.186 4.740 -0.002 0.000 0.282 115 N C -1.107 174.435 175.510 0.053 0.000 1.037 115 N CA -0.572 52.582 53.050 0.173 0.000 0.942 115 N CB 1.356 39.912 38.487 0.115 0.000 1.136 115 N HN 0.273 nan 8.380 nan 0.000 0.481 116 F N 0.893 120.911 119.950 0.114 0.000 2.557 116 F HA 0.626 5.152 4.527 -0.002 0.000 0.336 116 F C 0.395 176.375 175.800 0.301 0.000 1.058 116 F CA -0.837 57.274 58.000 0.185 0.000 0.988 116 F CB 1.340 40.419 39.000 0.130 0.000 1.275 116 F HN 0.071 nan 8.300 nan 0.000 0.488 117 V N -0.990 119.275 119.914 0.586 0.000 3.114 117 V HA 0.590 4.709 4.120 -0.002 0.000 0.308 117 V C -1.261 175.047 176.094 0.356 0.000 1.168 117 V CA -1.292 61.273 62.300 0.442 0.000 1.015 117 V CB 1.793 33.748 31.823 0.220 0.000 1.050 117 V HN 0.709 nan 8.190 nan 0.000 0.433 118 K N 1.496 121.881 120.400 -0.024 0.000 2.211 118 K HA 0.613 4.932 4.320 -0.002 0.000 0.275 118 K C -0.630 175.850 176.600 -0.199 0.000 1.024 118 K CA -0.243 55.788 56.287 -0.427 0.000 0.887 118 K CB 1.011 32.997 32.500 -0.856 0.000 1.084 118 K HN 0.931 nan 8.250 nan 0.000 0.463 119 E N 3.427 123.531 120.200 -0.160 0.000 2.260 119 E HA 0.084 4.433 4.350 -0.002 0.000 0.266 119 E C -1.379 175.160 176.600 -0.102 0.000 0.887 119 E CA -0.683 55.661 56.400 -0.094 0.000 0.777 119 E CB 1.408 31.094 29.700 -0.023 0.000 1.205 119 E HN 0.669 nan 8.360 nan 0.000 0.414 120 D N 3.015 123.354 120.400 -0.101 0.000 2.740 120 D HA -0.265 4.374 4.640 -0.002 0.000 0.231 120 D C 0.833 177.075 176.300 -0.096 0.000 1.194 120 D CA 1.684 55.632 54.000 -0.085 0.000 0.673 120 D CB -1.016 39.750 40.800 -0.057 0.000 0.995 120 D HN 1.006 nan 8.370 nan 0.000 0.411 121 G N 0.260 108.974 108.800 -0.144 0.000 5.347 121 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.299 121 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.299 121 G C 0.608 175.376 174.900 -0.221 0.000 1.492 121 G CA 0.678 45.684 45.100 -0.157 0.000 0.991 121 G HN 0.647 nan 8.290 nan 0.000 0.749 122 M N -0.125 119.405 119.600 -0.116 0.000 2.250 122 M HA 0.498 4.977 4.480 -0.002 0.000 0.325 122 M C -0.257 176.006 176.300 -0.062 0.000 1.084 122 M CA -0.040 55.231 55.300 -0.049 0.000 1.161 122 M CB 0.253 32.878 32.600 0.041 0.000 1.481 122 M HN 0.353 nan 8.290 nan 0.000 0.449 123 W N 2.373 123.719 121.300 0.077 0.000 2.287 123 W HA 0.382 5.041 4.660 -0.002 0.000 0.313 123 W C -0.003 176.665 176.519 0.248 0.000 1.267 123 W CA -0.311 57.127 57.345 0.155 0.000 1.201 123 W CB 0.518 30.054 29.460 0.127 0.000 1.196 123 W HN 0.409 nan 8.180 nan 0.000 0.536 124 K N 4.009 124.680 120.400 0.453 0.000 2.164 124 K HA 0.361 4.679 4.320 -0.002 0.000 0.258 124 K C -0.512 176.180 176.600 0.154 0.000 0.951 124 K CA -1.142 55.309 56.287 0.272 0.000 0.844 124 K CB 1.837 34.415 32.500 0.131 0.000 1.099 124 K HN 0.411 nan 8.250 nan 0.000 0.435 125 L N 2.741 123.888 121.223 -0.126 0.000 2.361 125 L HA 0.106 4.444 4.340 -0.002 0.000 0.278 125 L C -0.301 176.416 176.870 -0.255 0.000 1.113 125 L CA 0.197 54.651 54.840 -0.644 0.000 0.849 125 L CB 0.399 42.127 42.059 -0.552 0.000 1.155 125 L HN 0.588 nan 8.230 nan 0.000 0.452 126 D N 5.666 125.918 120.400 -0.246 0.000 2.551 126 D HA 0.035 4.673 4.640 -0.002 0.000 0.223 126 D C -0.024 176.291 176.300 0.025 0.000 1.144 126 D CA -0.134 53.849 54.000 -0.029 0.000 1.025 126 D CB -0.239 40.569 40.800 0.014 0.000 1.085 126 D HN 0.480 nan 8.370 nan 0.000 0.506 127 W N 3.255 124.478 121.300 -0.128 0.000 2.274 127 W HA 0.131 4.789 4.660 -0.002 0.000 0.345 127 W C -0.010 176.490 176.519 -0.031 0.000 1.265 127 W CA 0.504 57.792 57.345 -0.094 0.000 1.293 127 W CB 0.431 29.833 29.460 -0.097 0.000 1.175 127 W HN 0.418 nan 8.180 nan 0.000 0.577 128 D N 0.902 120.926 120.400 -0.628 0.000 2.653 128 D HA 0.059 4.697 4.640 -0.002 0.000 0.258 128 D C -0.054 175.483 176.300 -1.272 0.000 1.252 128 D CA -0.661 53.014 54.000 -0.541 0.000 0.777 128 D CB 0.310 41.029 40.800 -0.136 0.000 1.339 128 D HN 0.466 nan 8.370 nan 0.000 0.422 129 H N -0.341 118.310 119.070 -0.699 0.000 2.539 129 H HA 0.008 4.563 4.556 -0.002 0.000 0.292 129 H C 1.559 176.687 175.328 -0.333 0.000 1.069 129 H CA 1.711 57.462 56.048 -0.496 0.000 1.244 129 H CB 0.078 29.758 29.762 -0.138 0.000 1.365 129 H HN 0.318 nan 8.280 nan 0.000 0.575 130 S N -0.625 114.959 115.700 -0.193 0.000 2.515 130 S HA -0.050 4.418 4.470 -0.002 0.000 0.231 130 S C 1.976 176.630 174.600 0.090 0.000 0.987 130 S CA 0.367 58.536 58.200 -0.053 0.000 0.936 130 S CB -0.110 63.075 63.200 -0.024 0.000 0.766 130 S HN 0.226 nan 8.310 nan 0.000 0.528 131 V N 1.209 121.051 119.914 -0.120 0.000 2.719 131 V HA -0.009 4.110 4.120 -0.002 0.000 0.252 131 V C 1.814 178.062 176.094 0.257 0.000 1.065 131 V CA 1.166 63.508 62.300 0.069 0.000 1.086 131 V CB -0.420 31.097 31.823 -0.510 0.000 0.700 131 V HN 0.501 nan 8.190 nan 0.000 0.467 132 I N -0.939 119.676 120.570 0.076 0.000 2.429 132 I HA 0.112 4.281 4.170 -0.002 0.000 0.247 132 I C 0.646 176.912 176.117 0.249 0.000 1.099 132 I CA 1.286 62.694 61.300 0.180 0.000 1.422 132 I CB 0.293 38.308 38.000 0.024 0.000 1.112 132 I HN 0.098 nan 8.210 nan 0.000 0.430 133 I N 0.577 121.172 120.570 0.042 0.000 2.610 133 I HA 0.270 4.439 4.170 -0.002 0.000 0.289 133 I C -2.681 173.306 176.117 -0.217 0.000 1.163 133 I CA -1.951 59.261 61.300 -0.146 0.000 1.044 133 I CB 2.467 40.444 38.000 -0.037 0.000 1.251 133 I HN -0.294 nan 8.210 nan 0.000 0.424 134 P HA 0.063 nan 4.420 nan 0.000 0.260 134 P C 0.824 177.964 177.300 -0.268 0.000 1.185 134 P CA 1.004 63.937 63.100 -0.278 0.000 0.763 134 P CB 0.456 31.965 31.700 -0.318 0.000 0.776 135 G N 2.608 111.278 108.800 -0.215 0.000 2.258 135 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.233 135 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.233 135 G C 0.226 175.114 174.900 -0.020 0.000 1.006 135 G CA -0.026 44.912 45.100 -0.270 0.000 0.620 135 G HN 0.580 nan 8.290 nan 0.000 0.511 136 M N 1.472 121.057 119.600 -0.025 0.000 2.243 136 M HA 0.550 5.028 4.480 -0.002 0.000 0.341 136 M C 0.567 176.890 176.300 0.038 0.000 1.130 136 M CA 0.405 55.723 55.300 0.030 0.000 1.162 136 M CB 0.544 33.166 32.600 0.036 0.000 1.497 136 M HN 0.455 nan 8.290 nan 0.000 0.456 137 Q N 2.087 121.881 119.800 -0.010 0.000 3.146 137 Q HA 0.473 4.812 4.340 -0.002 0.000 0.318 137 Q C -1.204 174.608 176.000 -0.315 0.000 0.992 137 Q CA -1.225 54.547 55.803 -0.052 0.000 0.809 137 Q CB 1.157 29.878 28.738 -0.029 0.000 1.490 137 Q HN 0.546 nan 8.270 nan 0.000 0.493 138 K N 1.193 121.430 120.400 -0.271 0.000 2.230 138 K HA 0.074 4.393 4.320 -0.002 0.000 0.253 138 K C -0.729 175.724 176.600 -0.245 0.000 1.008 138 K CA 0.005 56.064 56.287 -0.380 0.000 0.910 138 K CB 0.226 32.666 32.500 -0.100 0.000 0.994 138 K HN 0.469 nan 8.250 nan 0.000 0.495 139 D N 0.900 121.180 120.400 -0.201 0.000 2.772 139 D HA -0.194 4.445 4.640 -0.002 0.000 0.233 139 D C -0.661 175.578 176.300 -0.102 0.000 1.143 139 D CA 1.149 55.083 54.000 -0.109 0.000 0.700 139 D CB -0.943 39.816 40.800 -0.068 0.000 1.076 139 D HN 0.527 nan 8.370 nan 0.000 0.430 140 Q N -0.728 118.995 119.800 -0.128 0.000 2.484 140 Q HA 0.699 5.038 4.340 -0.002 0.000 0.285 140 Q C -0.061 175.910 176.000 -0.049 0.000 1.097 140 Q CA -0.837 54.912 55.803 -0.090 0.000 0.802 140 Q CB 2.480 31.162 28.738 -0.094 0.000 1.444 140 Q HN 0.183 nan 8.270 nan 0.000 0.429 141 S N -0.346 115.333 115.700 -0.035 0.000 2.651 141 S HA 0.664 5.133 4.470 -0.002 0.000 0.279 141 S C -0.951 173.664 174.600 0.026 0.000 1.148 141 S CA -0.775 57.445 58.200 0.033 0.000 0.837 141 S CB 1.128 64.395 63.200 0.111 0.000 1.138 141 S HN 0.440 nan 8.310 nan 0.000 0.478 142 I N 2.209 122.832 120.570 0.089 0.000 2.339 142 I HA 0.373 4.541 4.170 -0.002 0.000 0.290 142 I C 0.158 176.386 176.117 0.185 0.000 0.994 142 I CA -0.278 61.065 61.300 0.072 0.000 1.191 142 I CB 0.345 38.369 38.000 0.041 0.000 1.343 142 I HN 0.768 nan 8.210 nan 0.000 0.458 143 H N 6.352 125.392 119.070 -0.049 0.000 2.479 143 H HA 0.589 5.144 4.556 -0.002 0.000 0.335 143 H C -0.535 174.730 175.328 -0.104 0.000 1.142 143 H CA -0.797 55.215 56.048 -0.059 0.000 1.234 143 H CB 2.569 32.308 29.762 -0.037 0.000 1.503 143 H HN 0.395 nan 8.280 nan 0.000 0.510 144 I N 3.493 124.049 120.570 -0.024 0.000 2.495 144 I HA 0.103 4.272 4.170 -0.002 0.000 0.277 144 I C -0.659 175.426 176.117 -0.054 0.000 1.045 144 I CA -0.531 60.681 61.300 -0.146 0.000 1.135 144 I CB 1.104 38.927 38.000 -0.296 0.000 1.241 144 I HN 0.431 nan 8.210 nan 0.000 0.469 145 E N 4.178 124.385 120.200 0.012 0.000 2.166 145 E HA 0.280 4.628 4.350 -0.002 0.000 0.275 145 E C -0.789 175.864 176.600 0.090 0.000 0.941 145 E CA -0.786 55.639 56.400 0.043 0.000 0.784 145 E CB 2.165 31.900 29.700 0.058 0.000 1.115 145 E HN 0.407 nan 8.360 nan 0.000 0.399 146 N N 2.424 121.172 118.700 0.080 0.000 2.514 146 N HA 0.151 4.890 4.740 -0.002 0.000 0.277 146 N C -1.025 174.536 175.510 0.086 0.000 1.126 146 N CA -0.231 52.886 53.050 0.112 0.000 0.978 146 N CB 0.522 39.060 38.487 0.085 0.000 1.106 146 N HN 0.336 nan 8.380 nan 0.000 0.461 147 L N 2.729 124.008 121.223 0.092 0.000 2.297 147 L HA 0.325 4.664 4.340 -0.002 0.000 0.277 147 L C 0.136 177.036 176.870 0.050 0.000 1.040 147 L CA -1.014 53.858 54.840 0.054 0.000 0.867 147 L CB 0.724 42.803 42.059 0.034 0.000 1.244 147 L HN 0.499 nan 8.230 nan 0.000 0.433 148 K N 2.462 122.887 120.400 0.041 0.000 2.451 148 K HA 0.134 4.453 4.320 -0.002 0.000 0.280 148 K C 0.182 176.798 176.600 0.027 0.000 1.020 148 K CA 0.207 56.517 56.287 0.038 0.000 1.008 148 K CB 0.624 33.136 32.500 0.020 0.000 0.917 148 K HN 0.613 nan 8.250 nan 0.000 0.478 149 S N 2.328 118.058 115.700 0.050 0.000 2.704 149 S HA 0.583 5.052 4.470 -0.002 0.000 0.305 149 S C -0.759 173.764 174.600 -0.128 0.000 1.107 149 S CA -0.887 57.330 58.200 0.029 0.000 0.993 149 S CB 1.477 64.766 63.200 0.148 0.000 1.110 149 S HN 0.586 nan 8.310 nan 0.000 0.534 150 E N -0.033 120.027 120.200 -0.232 0.000 2.293 150 E HA 0.364 4.713 4.350 -0.002 0.000 0.270 150 E C -0.882 175.398 176.600 -0.533 0.000 0.879 150 E CA -0.820 55.322 56.400 -0.430 0.000 0.756 150 E CB 2.213 31.793 29.700 -0.200 0.000 1.208 150 E HN 0.600 nan 8.360 nan 0.000 0.428 151 R N 0.995 121.105 120.500 -0.651 0.000 2.679 151 R HA 0.152 4.490 4.340 -0.002 0.000 0.268 151 R C 0.246 176.513 176.300 -0.056 0.000 1.044 151 R CA 0.143 56.150 56.100 -0.155 0.000 1.105 151 R CB 0.402 30.708 30.300 0.010 0.000 0.989 151 R HN 0.685 nan 8.270 nan 0.000 0.447 152 G N 2.856 111.674 108.800 0.030 0.000 2.544 152 G HA2 0.055 4.013 3.960 -0.002 0.000 0.242 152 G HA3 0.055 4.013 3.960 -0.002 0.000 0.242 152 G C -0.615 174.291 174.900 0.009 0.000 1.247 152 G CA -0.497 44.611 45.100 0.013 0.000 0.840 152 G HN 0.576 nan 8.290 nan 0.000 0.578 153 K N -0.179 120.218 120.400 -0.005 0.000 2.107 153 K HA 0.421 4.740 4.320 -0.002 0.000 0.251 153 K C -0.273 176.336 176.600 0.015 0.000 1.012 153 K CA -0.232 56.053 56.287 -0.004 0.000 0.920 153 K CB 1.442 33.933 32.500 -0.015 0.000 1.033 153 K HN 0.290 nan 8.250 nan 0.000 0.478 154 I N 3.084 123.670 120.570 0.026 0.000 2.410 154 I HA 0.272 4.440 4.170 -0.002 0.000 0.286 154 I C -0.590 175.542 176.117 0.024 0.000 1.009 154 I CA -0.612 60.712 61.300 0.039 0.000 1.111 154 I CB 0.839 38.888 38.000 0.080 0.000 1.262 154 I HN 0.271 nan 8.210 nan 0.000 0.443 155 L N 4.664 125.892 121.223 0.008 0.000 2.322 155 L HA 0.549 4.888 4.340 -0.002 0.000 0.269 155 L C -0.144 176.723 176.870 -0.005 0.000 1.012 155 L CA -1.006 53.834 54.840 0.000 0.000 0.815 155 L CB 1.579 43.633 42.059 -0.009 0.000 1.295 155 L HN 0.556 nan 8.230 nan 0.000 0.438 156 D N 0.682 121.077 120.400 -0.008 0.000 2.478 156 D HA 0.058 4.697 4.640 -0.002 0.000 0.269 156 D C 0.945 177.231 176.300 -0.024 0.000 1.232 156 D CA -0.620 53.371 54.000 -0.016 0.000 1.059 156 D CB 0.605 41.398 40.800 -0.011 0.000 1.104 156 D HN 0.601 nan 8.370 nan 0.000 0.566 157 R N -0.561 119.920 120.500 -0.032 0.000 2.241 157 R HA -0.060 4.279 4.340 -0.002 0.000 0.224 157 R C -0.038 176.238 176.300 -0.040 0.000 1.101 157 R CA 0.928 57.003 56.100 -0.041 0.000 0.995 157 R CB -0.502 29.764 30.300 -0.057 0.000 0.870 157 R HN 0.239 nan 8.270 nan 0.000 0.463 158 N N 0.746 119.427 118.700 -0.032 0.000 2.351 158 N HA 0.083 4.822 4.740 -0.002 0.000 0.254 158 N C -0.709 174.787 175.510 -0.023 0.000 1.241 158 N CA -0.167 52.864 53.050 -0.032 0.000 0.883 158 N CB 0.710 39.177 38.487 -0.033 0.000 1.202 158 N HN 0.213 nan 8.380 nan 0.000 0.512 159 N N -0.547 118.140 118.700 -0.021 0.000 2.828 159 N HA -0.144 4.595 4.740 -0.002 0.000 0.248 159 N C -0.388 175.115 175.510 -0.011 0.000 1.044 159 N CA 0.388 53.428 53.050 -0.016 0.000 0.851 159 N CB -1.336 37.140 38.487 -0.018 0.000 1.136 159 N HN 0.054 nan 8.380 nan 0.000 0.572 160 V N 1.950 121.859 119.914 -0.008 0.000 2.529 160 V HA -0.034 4.085 4.120 -0.002 0.000 0.292 160 V C 1.062 177.157 176.094 0.002 0.000 1.028 160 V CA 0.276 62.575 62.300 -0.002 0.000 1.074 160 V CB 0.725 32.549 31.823 0.002 0.000 0.958 160 V HN 0.064 nan 8.190 nan 0.000 0.481 161 E N 5.116 125.318 120.200 0.003 0.000 2.299 161 E HA 0.141 4.490 4.350 -0.002 0.000 0.272 161 E C 0.312 176.924 176.600 0.019 0.000 1.043 161 E CA -0.135 56.267 56.400 0.005 0.000 0.895 161 E CB 0.768 30.466 29.700 -0.004 0.000 1.011 161 E HN 0.563 nan 8.360 nan 0.000 0.432 162 L N 1.638 122.881 121.223 0.033 0.000 2.638 162 L HA 0.324 4.663 4.340 -0.002 0.000 0.232 162 L C 0.553 177.499 176.870 0.127 0.000 1.099 162 L CA -0.073 54.809 54.840 0.070 0.000 0.883 162 L CB 0.451 42.547 42.059 0.061 0.000 1.136 162 L HN 0.407 nan 8.230 nan 0.000 0.492 163 A N 1.252 124.104 122.820 0.052 0.000 2.485 163 A HA 0.617 4.936 4.320 -0.002 0.000 0.285 163 A C -1.136 176.393 177.584 -0.092 0.000 1.045 163 A CA -0.566 51.447 52.037 -0.040 0.000 0.792 163 A CB 0.939 19.994 19.000 0.092 0.000 1.307 163 A HN 0.264 nan 8.150 nan 0.000 0.406 164 N N -0.046 118.556 118.700 -0.164 0.000 3.344 164 N HA 0.554 5.293 4.740 -0.002 0.000 0.296 164 N C -0.960 174.474 175.510 -0.127 0.000 1.571 164 N CA -0.574 52.410 53.050 -0.111 0.000 0.844 164 N CB 0.532 38.978 38.487 -0.068 0.000 1.718 164 N HN 0.135 nan 8.380 nan 0.000 0.589 165 T N -0.270 114.232 114.554 -0.088 0.000 2.727 165 T HA 0.676 5.025 4.350 -0.002 0.000 0.298 165 T C 0.366 175.030 174.700 -0.061 0.000 0.942 165 T CA -0.198 61.857 62.100 -0.075 0.000 0.997 165 T CB 0.294 69.120 68.868 -0.070 0.000 0.917 165 T HN 0.693 nan 8.240 nan 0.000 0.487 166 G N 2.064 110.832 108.800 -0.053 0.000 3.119 166 G HA2 0.685 4.644 3.960 -0.002 0.000 0.206 166 G HA3 0.685 4.644 3.960 -0.002 0.000 0.206 166 G C -0.796 174.066 174.900 -0.064 0.000 1.313 166 G CA -0.621 44.451 45.100 -0.046 0.000 1.010 166 G HN 0.547 nan 8.290 nan 0.000 0.578 167 T N -0.082 114.419 114.554 -0.088 0.000 2.856 167 T HA 0.716 5.065 4.350 -0.002 0.000 0.283 167 T C -0.199 174.368 174.700 -0.222 0.000 1.008 167 T CA 0.091 62.084 62.100 -0.178 0.000 0.997 167 T CB 1.567 70.298 68.868 -0.228 0.000 0.992 167 T HN 0.977 nan 8.240 nan 0.000 0.454 168 A N 2.115 124.742 122.820 -0.321 0.000 2.532 168 A HA 0.869 5.188 4.320 -0.002 0.000 0.290 168 A C -2.033 175.251 177.584 -0.500 0.000 1.143 168 A CA -0.805 51.062 52.037 -0.283 0.000 0.728 168 A CB 1.179 20.058 19.000 -0.203 0.000 1.317 168 A HN 0.756 nan 8.150 nan 0.000 0.414 169 Y N 0.274 120.492 120.300 -0.138 0.000 2.393 169 Y HA 0.496 5.044 4.550 -0.002 0.000 0.341 169 Y C 0.288 176.140 175.900 -0.081 0.000 0.988 169 Y CA -0.411 57.637 58.100 -0.088 0.000 1.078 169 Y CB 1.810 40.240 38.460 -0.050 0.000 1.203 169 Y HN 0.648 nan 8.280 nan 0.000 0.453 170 E N 3.525 123.799 120.200 0.123 0.000 2.174 170 E HA 0.444 4.793 4.350 -0.002 0.000 0.282 170 E C -0.995 175.770 176.600 0.275 0.000 0.992 170 E CA -0.396 56.113 56.400 0.182 0.000 0.803 170 E CB 1.285 31.160 29.700 0.292 0.000 1.090 170 E HN 0.492 nan 8.360 nan 0.000 0.396 171 I N 2.612 123.325 120.570 0.238 0.000 2.354 171 I HA 0.510 4.679 4.170 -0.002 0.000 0.292 171 I C 0.548 176.831 176.117 0.277 0.000 0.989 171 I CA -0.335 61.113 61.300 0.247 0.000 1.188 171 I CB 1.616 39.721 38.000 0.174 0.000 1.342 171 I HN 0.532 nan 8.210 nan 0.000 0.457 172 G N 6.223 115.263 108.800 0.399 0.000 2.663 172 G HA2 0.722 4.681 3.960 -0.002 0.000 0.299 172 G HA3 0.722 4.681 3.960 -0.002 0.000 0.299 172 G C -1.448 173.589 174.900 0.228 0.000 1.372 172 G CA -0.573 44.663 45.100 0.227 0.000 0.781 172 G HN 0.400 nan 8.290 nan 0.000 0.491 173 I N 0.386 120.972 120.570 0.027 0.000 2.433 173 I HA 0.389 4.557 4.170 -0.002 0.000 0.292 173 I C -0.521 175.630 176.117 0.058 0.000 1.001 173 I CA -1.043 60.289 61.300 0.054 0.000 1.119 173 I CB 2.324 40.298 38.000 -0.042 0.000 1.289 173 I HN 0.082 nan 8.210 nan 0.000 0.438 174 V N 8.532 128.524 119.914 0.130 0.000 2.318 174 V HA 0.169 4.288 4.120 -0.002 0.000 0.271 174 V C -1.516 174.614 176.094 0.059 0.000 1.030 174 V CA -1.331 61.032 62.300 0.106 0.000 0.844 174 V CB 1.051 32.957 31.823 0.137 0.000 1.015 174 V HN 0.618 nan 8.190 nan 0.000 0.460 175 P HA -0.294 nan 4.420 nan 0.000 0.222 175 P C 1.721 179.038 177.300 0.029 0.000 1.155 175 P CA 1.538 64.653 63.100 0.025 0.000 0.890 175 P CB 0.211 31.902 31.700 -0.016 0.000 0.790 176 K N -1.171 119.240 120.400 0.018 0.000 2.211 176 K HA -0.159 4.159 4.320 -0.002 0.000 0.204 176 K C 1.153 177.752 176.600 -0.003 0.000 1.047 176 K CA 1.435 57.725 56.287 0.005 0.000 0.935 176 K CB -0.233 32.269 32.500 0.005 0.000 0.728 176 K HN 0.178 nan 8.250 nan 0.000 0.452 177 N N -0.219 118.494 118.700 0.021 0.000 2.294 177 N HA 0.030 4.768 4.740 -0.002 0.000 0.186 177 N C -0.523 175.017 175.510 0.049 0.000 1.107 177 N CA 0.180 53.231 53.050 0.002 0.000 0.884 177 N CB 1.141 39.654 38.487 0.043 0.000 1.030 177 N HN -0.103 nan 8.380 nan 0.000 0.482 178 V N 2.145 122.119 119.914 0.101 0.000 2.378 178 V HA 0.238 4.357 4.120 -0.002 0.000 0.288 178 V C 0.090 176.283 176.094 0.164 0.000 1.016 178 V CA -1.038 61.364 62.300 0.169 0.000 0.840 178 V CB 1.514 33.464 31.823 0.212 0.000 0.994 178 V HN 0.151 nan 8.190 nan 0.000 0.431 179 S N 3.948 119.726 115.700 0.130 0.000 2.548 179 S HA 0.259 4.728 4.470 -0.002 0.000 0.277 179 S C 0.753 175.368 174.600 0.024 0.000 1.315 179 S CA -0.625 57.607 58.200 0.053 0.000 1.050 179 S CB 0.695 63.915 63.200 0.034 0.000 0.918 179 S HN 0.709 nan 8.310 nan 0.000 0.497 180 K N 1.843 122.110 120.400 -0.222 0.000 2.589 180 K HA -0.106 4.212 4.320 -0.002 0.000 0.195 180 K C 1.677 178.068 176.600 -0.348 0.000 1.040 180 K CA 0.848 56.693 56.287 -0.736 0.000 0.950 180 K CB -0.131 31.907 32.500 -0.770 0.000 0.781 180 K HN 0.607 nan 8.250 nan 0.000 0.486 181 K N 1.038 121.389 120.400 -0.083 0.000 1.984 181 K HA -0.125 4.194 4.320 -0.002 0.000 0.209 181 K C 1.212 177.882 176.600 0.116 0.000 1.046 181 K CA 1.667 57.961 56.287 0.012 0.000 0.934 181 K CB -0.000 32.523 32.500 0.038 0.000 0.717 181 K HN 0.093 nan 8.250 nan 0.000 0.438 182 D N -0.078 120.447 120.400 0.209 0.000 2.378 182 D HA -0.136 4.503 4.640 -0.002 0.000 0.222 182 D C 1.338 177.801 176.300 0.272 0.000 0.980 182 D CA 0.630 54.806 54.000 0.294 0.000 0.907 182 D CB -0.212 40.865 40.800 0.462 0.000 0.899 182 D HN 0.168 nan 8.370 nan 0.000 0.527 183 Y N 1.335 121.666 120.300 0.052 0.000 2.102 183 Y HA -0.252 4.297 4.550 -0.002 0.000 0.280 183 Y C 2.343 178.251 175.900 0.014 0.000 1.178 183 Y CA 0.880 58.994 58.100 0.023 0.000 1.146 183 Y CB -0.315 38.154 38.460 0.015 0.000 0.968 183 Y HN -0.088 nan 8.280 nan 0.000 0.504 184 K N 0.306 120.823 120.400 0.195 0.000 2.026 184 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 184 K C 2.255 178.891 176.600 0.060 0.000 1.048 184 K CA 1.376 57.728 56.287 0.108 0.000 0.929 184 K CB -0.580 31.975 32.500 0.092 0.000 0.713 184 K HN 0.279 nan 8.250 nan 0.000 0.439 185 A N 1.107 123.960 122.820 0.056 0.000 1.933 185 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 185 A C 2.327 179.856 177.584 -0.092 0.000 1.175 185 A CA 1.424 53.456 52.037 -0.007 0.000 0.628 185 A CB -0.446 18.573 19.000 0.033 0.000 0.814 185 A HN 0.332 nan 8.150 nan 0.000 0.444 186 I N -0.518 119.990 120.570 -0.104 0.000 2.233 186 I HA -0.187 3.981 4.170 -0.002 0.000 0.243 186 I C 2.972 179.081 176.117 -0.013 0.000 1.093 186 I CA 0.902 62.212 61.300 0.016 0.000 1.380 186 I CB -0.467 37.515 38.000 -0.030 0.000 1.067 186 I HN 0.322 nan 8.210 nan 0.000 0.413 187 A N 1.145 123.953 122.820 -0.020 0.000 1.948 187 A HA -0.288 4.031 4.320 -0.002 0.000 0.220 187 A C 2.354 179.918 177.584 -0.033 0.000 1.177 187 A CA 2.124 54.154 52.037 -0.012 0.000 0.636 187 A CB -0.605 18.406 19.000 0.017 0.000 0.815 187 A HN 0.411 nan 8.150 nan 0.000 0.449 188 K N -0.296 120.079 120.400 -0.042 0.000 1.965 188 K HA -0.268 4.051 4.320 -0.002 0.000 0.220 188 K C 2.013 178.535 176.600 -0.130 0.000 1.046 188 K CA 1.925 58.174 56.287 -0.062 0.000 0.974 188 K CB -0.377 32.097 32.500 -0.042 0.000 0.738 188 K HN 0.293 nan 8.250 nan 0.000 0.444 189 E N 0.868 120.931 120.200 -0.229 0.000 2.132 189 E HA -0.237 4.112 4.350 -0.002 0.000 0.218 189 E C 1.822 178.228 176.600 -0.323 0.000 1.058 189 E CA 2.382 58.530 56.400 -0.419 0.000 0.882 189 E CB -0.510 28.546 29.700 -1.073 0.000 0.774 189 E HN 0.499 nan 8.360 nan 0.000 0.467 190 L N -0.069 120.996 121.223 -0.262 0.000 2.633 190 L HA 0.030 4.368 4.340 -0.002 0.000 0.235 190 L C 0.455 177.273 176.870 -0.087 0.000 1.163 190 L CA 0.658 55.413 54.840 -0.141 0.000 0.859 190 L CB -0.330 41.693 42.059 -0.060 0.000 0.973 190 L HN 0.052 nan 8.230 nan 0.000 0.451 191 S N 0.611 116.256 115.700 -0.092 0.000 3.749 191 S HA -0.135 4.334 4.470 -0.002 0.000 0.348 191 S C -0.008 174.553 174.600 -0.064 0.000 1.045 191 S CA 0.883 59.040 58.200 -0.072 0.000 1.051 191 S CB -1.865 61.292 63.200 -0.072 0.000 0.898 191 S HN 0.598 nan 8.310 nan 0.000 0.472 192 I N -2.186 118.360 120.570 -0.040 0.000 2.865 192 I HA 0.804 4.973 4.170 -0.002 0.000 0.302 192 I C 0.347 176.479 176.117 0.025 0.000 1.140 192 I CA -1.058 60.228 61.300 -0.022 0.000 1.021 192 I CB 2.178 40.206 38.000 0.047 0.000 1.233 192 I HN 0.189 nan 8.210 nan 0.000 0.427 193 S N 1.743 117.469 115.700 0.043 0.000 2.579 193 S HA 0.078 4.547 4.470 -0.002 0.000 0.275 193 S C 0.780 175.441 174.600 0.101 0.000 1.345 193 S CA 0.114 58.353 58.200 0.066 0.000 1.031 193 S CB 1.355 64.596 63.200 0.068 0.000 0.892 193 S HN 0.941 nan 8.310 nan 0.000 0.529 194 E N 0.962 121.208 120.200 0.078 0.000 2.208 194 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 194 E C 0.814 177.471 176.600 0.096 0.000 0.988 194 E CA 1.105 57.557 56.400 0.087 0.000 0.828 194 E CB -0.115 29.643 29.700 0.098 0.000 0.763 194 E HN 0.777 nan 8.360 nan 0.000 0.478 195 D N 0.037 120.493 120.400 0.094 0.000 2.097 195 D HA -0.189 4.450 4.640 -0.002 0.000 0.197 195 D C 1.702 178.057 176.300 0.093 0.000 0.984 195 D CA 0.968 55.020 54.000 0.086 0.000 0.826 195 D CB -0.391 40.456 40.800 0.078 0.000 0.973 195 D HN 0.263 nan 8.370 nan 0.000 0.460 196 Y N 2.232 122.529 120.300 -0.005 0.000 2.053 196 Y HA -0.255 4.294 4.550 -0.002 0.000 0.277 196 Y C 2.305 178.182 175.900 -0.039 0.000 1.159 196 Y CA 1.276 59.365 58.100 -0.019 0.000 1.125 196 Y CB -0.694 37.750 38.460 -0.026 0.000 0.969 196 Y HN -0.096 nan 8.280 nan 0.000 0.492 197 I N 0.319 120.769 120.570 -0.199 0.000 2.118 197 I HA -0.410 3.759 4.170 -0.002 0.000 0.241 197 I C 2.363 178.320 176.117 -0.267 0.000 1.070 197 I CA 2.148 63.227 61.300 -0.367 0.000 1.327 197 I CB -0.560 37.215 38.000 -0.375 0.000 1.034 197 I HN 0.221 nan 8.210 nan 0.000 0.405 198 K N 0.229 120.597 120.400 -0.053 0.000 2.218 198 K HA -0.280 4.039 4.320 -0.002 0.000 0.205 198 K C 2.103 178.682 176.600 -0.035 0.000 1.046 198 K CA 1.444 57.773 56.287 0.069 0.000 0.933 198 K CB -0.245 32.324 32.500 0.115 0.000 0.728 198 K HN 0.447 nan 8.250 nan 0.000 0.454 199 Q N 0.625 120.366 119.800 -0.098 0.000 2.083 199 Q HA -0.172 4.167 4.340 -0.002 0.000 0.198 199 Q C 2.050 177.951 176.000 -0.165 0.000 0.969 199 Q CA 1.088 56.831 55.803 -0.100 0.000 0.838 199 Q CB 0.239 28.939 28.738 -0.064 0.000 0.900 199 Q HN 0.269 nan 8.270 nan 0.000 0.436 200 Q N -0.156 119.460 119.800 -0.307 0.000 2.050 200 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 200 Q C 2.005 177.836 176.000 -0.281 0.000 0.980 200 Q CA 1.136 56.752 55.803 -0.312 0.000 0.840 200 Q CB -0.200 28.262 28.738 -0.460 0.000 0.898 200 Q HN 0.462 nan 8.270 nan 0.000 0.424 201 M N 0.857 120.310 119.600 -0.244 0.000 2.460 201 M HA -0.105 4.373 4.480 -0.002 0.000 0.263 201 M C 1.470 177.661 176.300 -0.183 0.000 1.071 201 M CA 1.031 56.210 55.300 -0.201 0.000 1.096 201 M CB -1.085 31.482 32.600 -0.055 0.000 1.408 201 M HN 0.185 nan 8.290 nan 0.000 0.463 202 D N 0.803 121.115 120.400 -0.147 0.000 2.075 202 D HA -0.116 4.523 4.640 -0.002 0.000 0.196 202 D C 0.164 176.369 176.300 -0.157 0.000 0.985 202 D CA 0.685 54.617 54.000 -0.113 0.000 0.834 202 D CB -0.113 40.648 40.800 -0.065 0.000 0.987 202 D HN 0.371 nan 8.370 nan 0.000 0.452 203 Q N 0.386 120.086 119.800 -0.166 0.000 3.464 203 Q HA -0.222 4.116 4.340 -0.002 0.000 0.397 203 Q C 0.868 176.733 176.000 -0.226 0.000 1.094 203 Q CA 0.592 56.298 55.803 -0.162 0.000 1.107 203 Q CB -0.191 28.402 28.738 -0.242 0.000 1.235 203 Q HN 0.552 nan 8.270 nan 0.000 0.547 204 N N 3.003 121.688 118.700 -0.026 0.000 2.094 204 N HA -0.237 4.502 4.740 -0.002 0.000 0.191 204 N C 1.266 176.781 175.510 0.009 0.000 1.023 204 N CA 2.243 55.298 53.050 0.008 0.000 0.857 204 N CB -0.563 37.976 38.487 0.087 0.000 1.013 204 N HN 0.866 nan 8.380 nan 0.000 0.426 205 W N 0.691 121.986 121.300 -0.008 0.000 2.611 205 W HA 0.233 4.891 4.660 -0.002 0.000 0.251 205 W C -0.597 175.917 176.519 -0.009 0.000 1.265 205 W CA -0.364 56.977 57.345 -0.006 0.000 1.295 205 W CB -1.076 28.380 29.460 -0.006 0.000 1.129 205 W HN -0.182 nan 8.180 nan 0.000 0.630 206 V N 4.829 124.327 119.914 -0.694 0.000 2.421 206 V HA -0.032 4.087 4.120 -0.002 0.000 0.271 206 V C 0.543 176.479 176.094 -0.264 0.000 1.031 206 V CA 0.465 62.369 62.300 -0.659 0.000 1.032 206 V CB 0.144 31.547 31.823 -0.700 0.000 1.009 206 V HN 0.022 nan 8.190 nan 0.000 0.477 207 Q N 2.596 122.306 119.800 -0.151 0.000 2.195 207 Q HA 0.247 4.586 4.340 -0.002 0.000 0.250 207 Q C 0.939 176.903 176.000 -0.059 0.000 0.988 207 Q CA -0.650 55.115 55.803 -0.064 0.000 0.911 207 Q CB 1.075 29.812 28.738 -0.001 0.000 1.258 207 Q HN 0.729 nan 8.270 nan 0.000 0.475 208 D N 0.498 120.879 120.400 -0.032 0.000 2.218 208 D HA -0.171 4.468 4.640 -0.002 0.000 0.204 208 D C 0.553 176.851 176.300 -0.003 0.000 0.976 208 D CA 1.363 55.350 54.000 -0.022 0.000 0.853 208 D CB 0.305 41.096 40.800 -0.015 0.000 0.939 208 D HN 0.522 nan 8.370 nan 0.000 0.481 209 D N -1.549 118.857 120.400 0.010 0.000 2.440 209 D HA 0.023 4.662 4.640 -0.002 0.000 0.216 209 D C -0.323 176.015 176.300 0.063 0.000 1.150 209 D CA -0.163 53.858 54.000 0.034 0.000 0.832 209 D CB -0.485 40.335 40.800 0.032 0.000 0.992 209 D HN -0.108 nan 8.370 nan 0.000 0.502 210 T N 1.364 115.944 114.554 0.044 0.000 2.832 210 T HA 0.237 4.586 4.350 -0.002 0.000 0.296 210 T C -0.378 174.385 174.700 0.105 0.000 0.968 210 T CA -0.498 61.651 62.100 0.081 0.000 1.107 210 T CB 0.628 69.502 68.868 0.010 0.000 0.916 210 T HN 0.107 nan 8.240 nan 0.000 0.517 211 F N 4.571 124.553 119.950 0.053 0.000 2.456 211 F HA 0.484 5.010 4.527 -0.002 0.000 0.358 211 F C -0.620 175.218 175.800 0.063 0.000 1.095 211 F CA -0.980 57.050 58.000 0.050 0.000 1.216 211 F CB 0.460 39.501 39.000 0.068 0.000 1.125 211 F HN 0.225 nan 8.300 nan 0.000 0.549 212 V N 8.785 128.224 119.914 -0.793 0.000 2.376 212 V HA 0.323 4.442 4.120 -0.002 0.000 0.287 212 V C -2.129 173.430 176.094 -0.892 0.000 1.015 212 V CA -1.751 60.121 62.300 -0.714 0.000 0.834 212 V CB 1.378 32.942 31.823 -0.432 0.000 1.001 212 V HN 0.675 nan 8.190 nan 0.000 0.428 213 P HA 0.217 nan 4.420 nan 0.000 0.271 213 P C 0.152 177.369 177.300 -0.138 0.000 1.220 213 P CA 0.117 62.990 63.100 -0.379 0.000 0.768 213 P CB 1.767 33.391 31.700 -0.127 0.000 0.848 214 L N 2.017 123.226 121.223 -0.024 0.000 2.435 214 L HA 0.328 4.667 4.340 -0.002 0.000 0.195 214 L C 1.295 178.298 176.870 0.222 0.000 1.072 214 L CA 0.632 55.524 54.840 0.087 0.000 0.833 214 L CB -0.070 42.012 42.059 0.038 0.000 1.081 214 L HN 0.374 nan 8.230 nan 0.000 0.485 215 K N -0.259 120.222 120.400 0.134 0.000 2.502 215 K HA 0.407 4.726 4.320 -0.002 0.000 0.257 215 K C -1.398 175.234 176.600 0.052 0.000 0.938 215 K CA -0.450 55.896 56.287 0.099 0.000 0.819 215 K CB 2.513 35.061 32.500 0.080 0.000 1.333 215 K HN -0.199 nan 8.250 nan 0.000 0.434 216 T N 1.833 116.375 114.554 -0.020 0.000 2.859 216 T HA 0.501 4.850 4.350 -0.002 0.000 0.281 216 T C -0.825 173.753 174.700 -0.204 0.000 1.005 216 T CA -0.685 61.278 62.100 -0.227 0.000 1.025 216 T CB 1.268 69.765 68.868 -0.619 0.000 0.977 216 T HN 0.415 nan 8.240 nan 0.000 0.458 217 V N 0.912 120.736 119.914 -0.149 0.000 2.841 217 V HA 0.659 4.778 4.120 -0.002 0.000 0.310 217 V C 0.844 176.996 176.094 0.096 0.000 1.090 217 V CA -1.111 61.239 62.300 0.083 0.000 0.930 217 V CB 2.010 33.895 31.823 0.104 0.000 1.014 217 V HN 0.598 nan 8.190 nan 0.000 0.425 218 K N 2.738 123.270 120.400 0.220 0.000 2.057 218 K HA 0.121 4.440 4.320 -0.002 0.000 0.206 218 K C 0.688 177.349 176.600 0.102 0.000 1.050 218 K CA 1.696 58.010 56.287 0.045 0.000 0.935 218 K CB -0.045 32.224 32.500 -0.384 0.000 0.715 218 K HN 0.808 nan 8.250 nan 0.000 0.439 219 K N -0.305 120.148 120.400 0.088 0.000 2.281 219 K HA 0.329 4.648 4.320 -0.002 0.000 0.242 219 K C -0.566 176.007 176.600 -0.044 0.000 0.971 219 K CA -0.838 55.478 56.287 0.049 0.000 0.834 219 K CB 1.658 34.178 32.500 0.034 0.000 1.181 219 K HN -0.081 nan 8.250 nan 0.000 0.435 220 M N 3.588 123.065 119.600 -0.205 0.000 3.307 220 M HA 0.070 4.549 4.480 -0.002 0.000 0.222 220 M C -1.002 175.223 176.300 -0.125 0.000 1.243 220 M CA -0.891 54.261 55.300 -0.248 0.000 1.270 220 M CB -0.349 31.936 32.600 -0.525 0.000 1.187 220 M HN 0.602 nan 8.290 nan 0.000 0.598 221 D N 0.856 121.240 120.400 -0.027 0.000 2.458 221 D HA -0.056 4.583 4.640 -0.002 0.000 0.243 221 D C 0.957 177.239 176.300 -0.030 0.000 1.146 221 D CA 0.052 54.063 54.000 0.019 0.000 0.877 221 D CB 0.687 41.590 40.800 0.170 0.000 1.176 221 D HN 0.506 nan 8.370 nan 0.000 0.461 222 E N 1.707 121.814 120.200 -0.155 0.000 2.284 222 E HA -0.315 4.034 4.350 -0.002 0.000 0.200 222 E C 0.855 177.358 176.600 -0.161 0.000 1.008 222 E CA 1.356 57.635 56.400 -0.201 0.000 0.829 222 E CB -0.793 28.727 29.700 -0.299 0.000 0.744 222 E HN 0.629 nan 8.360 nan 0.000 0.491 223 Y N -0.473 119.838 120.300 0.019 0.000 2.639 223 Y HA 0.099 4.648 4.550 -0.001 0.000 0.297 223 Y C 1.696 177.626 175.900 0.050 0.000 1.151 223 Y CA 0.761 58.880 58.100 0.032 0.000 1.335 223 Y CB 0.005 38.477 38.460 0.020 0.000 0.994 223 Y HN 0.202 nan 8.280 nan 0.000 0.548 224 L N -2.435 118.885 121.223 0.161 0.000 2.766 224 L HA 0.213 4.552 4.340 -0.002 0.000 0.241 224 L C 2.063 179.029 176.870 0.160 0.000 1.080 224 L CA 0.683 55.616 54.840 0.154 0.000 0.909 224 L CB -0.448 41.665 42.059 0.091 0.000 1.277 224 L HN -0.075 nan 8.230 nan 0.000 0.510 225 S N -0.380 115.360 115.700 0.066 0.000 2.419 225 S HA -0.167 4.302 4.470 -0.002 0.000 0.233 225 S C 1.474 176.104 174.600 0.050 0.000 1.016 225 S CA 1.750 59.965 58.200 0.026 0.000 0.974 225 S CB -0.319 62.854 63.200 -0.044 0.000 0.786 225 S HN 0.545 nan 8.310 nan 0.000 0.492 226 D N -0.043 120.403 120.400 0.077 0.000 2.194 226 D HA -0.011 4.628 4.640 -0.002 0.000 0.204 226 D C 1.484 177.859 176.300 0.125 0.000 0.964 226 D CA 0.629 54.670 54.000 0.069 0.000 0.846 226 D CB -0.363 40.479 40.800 0.071 0.000 0.962 226 D HN 0.516 nan 8.370 nan 0.000 0.490 227 F N 1.994 121.997 119.950 0.088 0.000 2.171 227 F HA -0.103 4.423 4.527 -0.001 0.000 0.300 227 F C 2.163 178.088 175.800 0.209 0.000 1.090 227 F CA 1.346 59.456 58.000 0.183 0.000 1.293 227 F CB -0.033 39.048 39.000 0.136 0.000 1.013 227 F HN -0.092 nan 8.300 nan 0.000 0.486 228 A N 0.003 122.914 122.820 0.153 0.000 1.968 228 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 228 A C 2.307 179.858 177.584 -0.055 0.000 1.169 228 A CA 1.549 53.618 52.037 0.054 0.000 0.638 228 A CB -0.694 18.375 19.000 0.114 0.000 0.812 228 A HN 0.438 nan 8.150 nan 0.000 0.446 229 K N -0.625 119.730 120.400 -0.075 0.000 2.167 229 K HA -0.094 4.225 4.320 -0.002 0.000 0.203 229 K C 1.943 178.343 176.600 -0.334 0.000 1.052 229 K CA 1.303 57.505 56.287 -0.142 0.000 0.956 229 K CB -0.056 32.390 32.500 -0.089 0.000 0.735 229 K HN 0.194 nan 8.250 nan 0.000 0.451 230 K N 0.053 120.252 120.400 -0.335 0.000 2.097 230 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 230 K C 1.026 177.098 176.600 -0.879 0.000 1.050 230 K CA 1.344 57.301 56.287 -0.549 0.000 0.938 230 K CB -0.016 32.211 32.500 -0.456 0.000 0.718 230 K HN 0.087 nan 8.250 nan 0.000 0.442 231 F N -0.024 119.594 119.950 -0.553 0.000 2.641 231 F HA 0.185 4.711 4.527 -0.001 0.000 0.302 231 F C -0.039 175.626 175.800 -0.225 0.000 1.098 231 F CA -0.196 57.550 58.000 -0.424 0.000 1.318 231 F CB 0.189 38.858 39.000 -0.551 0.000 1.035 231 F HN 0.119 nan 8.300 nan 0.000 0.551 232 H N -0.253 118.805 119.070 -0.021 0.000 2.820 232 H HA -0.162 4.393 4.556 -0.002 0.000 0.295 232 H C 0.287 175.643 175.328 0.047 0.000 1.187 232 H CA 0.276 56.328 56.048 0.006 0.000 1.144 232 H CB -1.860 27.905 29.762 0.005 0.000 1.354 232 H HN 0.261 nan 8.280 nan 0.000 0.395 233 L N 0.651 121.941 121.223 0.111 0.000 2.453 233 L HA 0.235 4.573 4.340 -0.002 0.000 0.261 233 L C 1.087 178.038 176.870 0.134 0.000 1.179 233 L CA 0.225 55.146 54.840 0.135 0.000 0.813 233 L CB 0.854 42.993 42.059 0.134 0.000 1.110 233 L HN 0.030 nan 8.230 nan 0.000 0.466 234 T N 0.318 114.982 114.554 0.182 0.000 2.794 234 T HA 0.415 4.764 4.350 -0.002 0.000 0.280 234 T C 0.011 174.757 174.700 0.076 0.000 0.987 234 T CA -0.606 61.558 62.100 0.106 0.000 0.993 234 T CB 1.372 70.301 68.868 0.103 0.000 0.939 234 T HN 0.720 nan 8.240 nan 0.000 0.449 235 T N 0.953 115.488 114.554 -0.031 0.000 2.895 235 T HA 0.693 5.041 4.350 -0.002 0.000 0.283 235 T C -0.483 174.127 174.700 -0.151 0.000 1.014 235 T CA -0.981 61.116 62.100 -0.005 0.000 1.037 235 T CB 1.288 70.185 68.868 0.048 0.000 1.006 235 T HN 0.454 nan 8.240 nan 0.000 0.468 236 N N 0.922 119.562 118.700 -0.100 0.000 2.454 236 N HA 0.233 4.972 4.740 -0.002 0.000 0.291 236 N C -1.088 174.390 175.510 -0.054 0.000 1.079 236 N CA -0.594 52.352 53.050 -0.173 0.000 0.893 236 N CB 2.230 40.453 38.487 -0.440 0.000 1.512 236 N HN 0.897 nan 8.380 nan 0.000 0.497 237 E N 1.677 121.826 120.200 -0.085 0.000 2.415 237 E HA 0.295 4.644 4.350 -0.002 0.000 0.262 237 E C -0.900 175.574 176.600 -0.211 0.000 1.038 237 E CA 0.295 56.533 56.400 -0.270 0.000 0.921 237 E CB 0.587 30.163 29.700 -0.207 0.000 0.950 237 E HN 0.495 nan 8.360 nan 0.000 0.438 238 T N 2.623 117.012 114.554 -0.275 0.000 2.840 238 T HA 0.198 4.546 4.350 -0.002 0.000 0.317 238 T C -1.454 173.152 174.700 -0.157 0.000 1.401 238 T CA -0.760 61.247 62.100 -0.156 0.000 1.028 238 T CB 1.080 69.890 68.868 -0.097 0.000 1.317 238 T HN 0.538 nan 8.240 nan 0.000 0.495 239 E N 1.273 121.420 120.200 -0.088 0.000 2.343 239 E HA 0.582 4.931 4.350 -0.002 0.000 0.269 239 E C -0.714 175.869 176.600 -0.027 0.000 1.047 239 E CA -0.546 55.814 56.400 -0.066 0.000 0.874 239 E CB 1.576 31.248 29.700 -0.046 0.000 1.033 239 E HN 0.469 nan 8.360 nan 0.000 0.409 240 S N 1.264 116.962 115.700 -0.003 0.000 2.565 240 S HA 0.278 4.747 4.470 -0.002 0.000 0.274 240 S C -1.263 173.381 174.600 0.074 0.000 1.144 240 S CA -0.948 57.300 58.200 0.081 0.000 0.849 240 S CB 1.195 64.488 63.200 0.154 0.000 1.103 240 S HN 0.459 nan 8.310 nan 0.000 0.455 241 R N 2.425 122.983 120.500 0.097 0.000 2.523 241 R HA 0.256 4.595 4.340 -0.002 0.000 0.281 241 R C -0.401 175.860 176.300 -0.065 0.000 0.969 241 R CA 0.842 56.928 56.100 -0.023 0.000 1.093 241 R CB -0.570 29.749 30.300 0.031 0.000 0.917 241 R HN 0.646 nan 8.270 nan 0.000 0.408 242 N N 2.414 120.944 118.700 -0.283 0.000 2.229 242 N HA 0.331 5.070 4.740 -0.002 0.000 0.298 242 N C -1.941 173.270 175.510 -0.498 0.000 1.114 242 N CA -0.575 52.366 53.050 -0.181 0.000 0.776 242 N CB 0.893 39.356 38.487 -0.039 0.000 1.501 242 N HN 0.450 nan 8.380 nan 0.000 0.474 243 Y N 2.371 122.778 120.300 0.178 0.000 2.426 243 Y HA 0.365 4.914 4.550 -0.002 0.000 0.325 243 Y C -1.745 174.196 175.900 0.068 0.000 0.989 243 Y CA -1.635 56.502 58.100 0.062 0.000 1.284 243 Y CB 2.025 40.457 38.460 -0.046 0.000 1.104 243 Y HN 0.572 nan 8.280 nan 0.000 0.481 244 P HA -0.216 nan 4.420 nan 0.000 0.216 244 P C 1.271 178.613 177.300 0.071 0.000 1.154 244 P CA 1.622 64.776 63.100 0.089 0.000 0.865 244 P CB 0.368 32.100 31.700 0.052 0.000 0.789 245 L N -2.438 118.814 121.223 0.048 0.000 2.552 245 L HA -0.024 4.315 4.340 -0.002 0.000 0.227 245 L C 0.908 177.727 176.870 -0.084 0.000 1.146 245 L CA 0.567 55.396 54.840 -0.019 0.000 0.858 245 L CB -0.604 41.426 42.059 -0.049 0.000 0.969 245 L HN 0.066 nan 8.230 nan 0.000 0.451 246 E N -0.064 120.118 120.200 -0.030 0.000 3.148 246 E HA -0.333 4.015 4.350 -0.002 0.000 0.288 246 E C 0.974 177.400 176.600 -0.290 0.000 1.422 246 E CA 1.353 57.703 56.400 -0.083 0.000 1.799 246 E CB -0.924 28.749 29.700 -0.045 0.000 1.952 246 E HN 0.215 nan 8.360 nan 0.000 0.525 247 K N 1.100 121.281 120.400 -0.365 0.000 2.360 247 K HA 0.018 4.337 4.320 -0.002 0.000 0.201 247 K C 1.982 178.136 176.600 -0.743 0.000 1.046 247 K CA 1.109 57.091 56.287 -0.508 0.000 0.945 247 K CB -0.202 32.105 32.500 -0.322 0.000 0.750 247 K HN 0.458 nan 8.250 nan 0.000 0.464 248 A N 1.356 123.619 122.820 -0.928 0.000 2.125 248 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 248 A C 1.790 179.192 177.584 -0.304 0.000 1.156 248 A CA 1.830 53.383 52.037 -0.808 0.000 0.671 248 A CB -0.406 18.297 19.000 -0.495 0.000 0.794 248 A HN 0.412 nan 8.150 nan 0.000 0.459 249 T N -5.296 109.087 114.554 -0.285 0.000 3.399 249 T HA 0.265 4.613 4.350 -0.002 0.000 0.305 249 T C 1.121 175.658 174.700 -0.271 0.000 0.983 249 T CA 0.553 62.547 62.100 -0.178 0.000 0.967 249 T CB 0.002 68.793 68.868 -0.129 0.000 1.186 249 T HN 0.104 nan 8.240 nan 0.000 0.504 250 S N 1.971 117.401 115.700 -0.450 0.000 2.359 250 S HA -0.178 4.291 4.470 -0.002 0.000 0.223 250 S C 1.858 176.129 174.600 -0.549 0.000 1.039 250 S CA 1.559 59.323 58.200 -0.727 0.000 1.042 250 S CB -0.506 61.958 63.200 -1.226 0.000 0.915 250 S HN 0.709 nan 8.310 nan 0.000 0.439 251 H N 0.757 119.735 119.070 -0.154 0.000 2.326 251 H HA 0.067 4.622 4.556 -0.002 0.000 0.301 251 H C 2.353 177.745 175.328 0.106 0.000 1.081 251 H CA 1.017 57.074 56.048 0.015 0.000 1.334 251 H CB -0.707 29.082 29.762 0.044 0.000 1.385 251 H HN 0.235 nan 8.280 nan 0.000 0.504 252 L N 0.864 122.271 121.223 0.306 0.000 1.989 252 L HA -0.180 4.159 4.340 -0.002 0.000 0.211 252 L C 2.402 179.325 176.870 0.089 0.000 1.071 252 L CA 1.383 56.354 54.840 0.220 0.000 0.749 252 L CB -0.355 41.730 42.059 0.044 0.000 0.890 252 L HN 0.185 nan 8.230 nan 0.000 0.431 253 L N -1.134 120.071 121.223 -0.031 0.000 2.068 253 L HA 0.097 4.436 4.340 -0.002 0.000 0.204 253 L C 1.552 178.353 176.870 -0.115 0.000 1.076 253 L CA 0.774 55.574 54.840 -0.067 0.000 0.753 253 L CB -0.867 41.098 42.059 -0.157 0.000 0.910 253 L HN 0.560 nan 8.230 nan 0.000 0.439 254 G N -0.721 107.946 108.800 -0.223 0.000 2.488 254 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.237 254 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.237 254 G C -0.735 174.058 174.900 -0.179 0.000 1.209 254 G CA 0.018 44.998 45.100 -0.199 0.000 0.929 254 G HN 0.445 nan 8.290 nan 0.000 0.578 255 Y N -2.924 117.297 120.300 -0.132 0.000 2.779 255 Y HA 0.712 5.260 4.550 -0.002 0.000 0.340 255 Y C -0.106 175.841 175.900 0.078 0.000 1.252 255 Y CA -0.745 57.345 58.100 -0.017 0.000 1.072 255 Y CB 0.644 39.049 38.460 -0.091 0.000 1.343 255 Y HN 1.728 nan 8.280 nan 0.000 0.450 256 V N -0.522 119.581 119.914 0.316 0.000 2.881 256 V HA 1.118 5.237 4.120 -0.002 0.000 0.316 256 V C -0.149 176.116 176.094 0.284 0.000 1.070 256 V CA -0.188 62.243 62.300 0.219 0.000 0.976 256 V CB 1.168 33.121 31.823 0.218 0.000 1.038 256 V HN 1.722 nan 8.190 nan 0.000 0.446 257 G N 1.125 110.045 108.800 0.200 0.000 2.646 257 G HA2 0.665 4.624 3.960 -0.002 0.000 0.291 257 G HA3 0.665 4.624 3.960 -0.002 0.000 0.291 257 G C -3.402 171.577 174.900 0.131 0.000 1.445 257 G CA -1.103 44.111 45.100 0.189 0.000 0.814 257 G HN 0.750 nan 8.290 nan 0.000 0.495 258 P HA 0.121 nan 4.420 nan 0.000 0.265 258 P C 0.100 177.427 177.300 0.046 0.000 1.193 258 P CA -0.061 63.089 63.100 0.085 0.000 0.765 258 P CB 1.406 33.151 31.700 0.076 0.000 0.823 259 I N 3.230 123.823 120.570 0.038 0.000 2.505 259 I HA -0.029 4.140 4.170 -0.002 0.000 0.287 259 I C 0.655 176.746 176.117 -0.044 0.000 1.104 259 I CA -0.327 60.957 61.300 -0.026 0.000 1.387 259 I CB -0.096 37.904 38.000 -0.001 0.000 1.404 259 I HN 0.384 nan 8.210 nan 0.000 0.528 260 N N 4.246 122.896 118.700 -0.083 0.000 2.413 260 N HA 0.183 4.922 4.740 -0.002 0.000 0.266 260 N C 0.977 176.436 175.510 -0.085 0.000 1.238 260 N CA -0.056 52.954 53.050 -0.068 0.000 0.972 260 N CB 0.726 39.174 38.487 -0.066 0.000 1.210 260 N HN 0.624 nan 8.380 nan 0.000 0.547 261 S N -0.144 115.521 115.700 -0.059 0.000 2.401 261 S HA -0.385 4.084 4.470 -0.002 0.000 0.236 261 S C 1.274 175.827 174.600 -0.078 0.000 1.058 261 S CA 1.732 59.900 58.200 -0.054 0.000 1.151 261 S CB -1.169 62.008 63.200 -0.038 0.000 1.049 261 S HN 0.719 nan 8.310 nan 0.000 0.432 262 E N 1.554 121.700 120.200 -0.090 0.000 2.021 262 E HA -0.225 4.123 4.350 -0.002 0.000 0.200 262 E C 2.352 178.852 176.600 -0.166 0.000 1.015 262 E CA 1.716 58.052 56.400 -0.108 0.000 0.824 262 E CB -0.431 29.206 29.700 -0.106 0.000 0.762 262 E HN 0.736 nan 8.360 nan 0.000 0.454 263 E N 0.988 121.036 120.200 -0.254 0.000 2.048 263 E HA -0.221 4.128 4.350 -0.002 0.000 0.202 263 E C 2.205 178.592 176.600 -0.354 0.000 1.021 263 E CA 1.058 57.177 56.400 -0.469 0.000 0.825 263 E CB -0.327 29.021 29.700 -0.586 0.000 0.756 263 E HN 0.204 nan 8.360 nan 0.000 0.454 264 L N 0.243 121.344 121.223 -0.204 0.000 2.456 264 L HA -0.194 4.144 4.340 -0.002 0.000 0.225 264 L C 1.442 178.289 176.870 -0.038 0.000 1.142 264 L CA 0.888 55.678 54.840 -0.084 0.000 0.796 264 L CB -0.057 41.980 42.059 -0.037 0.000 0.920 264 L HN 0.035 nan 8.230 nan 0.000 0.446 265 K N -0.850 119.512 120.400 -0.063 0.000 2.536 265 K HA 0.253 4.572 4.320 -0.002 0.000 0.203 265 K C 0.052 176.639 176.600 -0.020 0.000 1.063 265 K CA 0.024 56.297 56.287 -0.024 0.000 1.063 265 K CB 0.676 33.161 32.500 -0.024 0.000 0.843 265 K HN 0.336 nan 8.250 nan 0.000 0.521 266 Q N 0.990 120.767 119.800 -0.037 0.000 2.318 266 Q HA 0.116 4.455 4.340 -0.002 0.000 0.222 266 Q C 1.299 177.340 176.000 0.068 0.000 1.003 266 Q CA -0.371 55.432 55.803 -0.001 0.000 0.936 266 Q CB 0.819 29.534 28.738 -0.040 0.000 1.204 266 Q HN -0.092 nan 8.270 nan 0.000 0.524 267 K N 1.055 121.492 120.400 0.061 0.000 1.985 267 K HA -0.208 4.111 4.320 -0.002 0.000 0.210 267 K C 1.261 177.898 176.600 0.062 0.000 1.047 267 K CA 1.794 58.113 56.287 0.052 0.000 0.932 267 K CB -0.474 32.042 32.500 0.027 0.000 0.716 267 K HN 0.594 nan 8.250 nan 0.000 0.439 268 E N 0.099 120.338 120.200 0.066 0.000 2.265 268 E HA -0.129 4.220 4.350 -0.002 0.000 0.196 268 E C 0.698 177.207 176.600 -0.152 0.000 0.996 268 E CA 0.796 57.166 56.400 -0.051 0.000 0.832 268 E CB -0.220 29.398 29.700 -0.137 0.000 0.756 268 E HN 0.398 nan 8.360 nan 0.000 0.491 269 Y N 1.161 121.383 120.300 -0.130 0.000 2.718 269 Y HA 0.170 4.719 4.550 -0.002 0.000 0.322 269 Y C -0.068 175.860 175.900 0.046 0.000 1.122 269 Y CA -0.186 57.750 58.100 -0.274 0.000 1.348 269 Y CB -0.099 38.030 38.460 -0.551 0.000 1.174 269 Y HN -0.276 nan 8.280 nan 0.000 0.523 270 K N 0.633 121.149 120.400 0.194 0.000 2.338 270 K HA 0.383 4.702 4.320 -0.002 0.000 0.290 270 K C 0.906 177.626 176.600 0.201 0.000 1.069 270 K CA 0.613 56.999 56.287 0.164 0.000 0.941 270 K CB 0.197 32.751 32.500 0.091 0.000 1.023 270 K HN 0.540 nan 8.250 nan 0.000 0.477 271 G N 2.356 111.279 108.800 0.204 0.000 2.205 271 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.180 271 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.180 271 G C -0.582 174.383 174.900 0.109 0.000 1.004 271 G CA -0.671 44.502 45.100 0.121 0.000 0.670 271 G HN 0.443 nan 8.290 nan 0.000 0.496 272 Y N 2.051 122.374 120.300 0.038 0.000 2.301 272 Y HA 0.536 5.085 4.550 -0.002 0.000 0.328 272 Y C 1.709 177.624 175.900 0.025 0.000 1.242 272 Y CA -0.349 57.774 58.100 0.039 0.000 1.323 272 Y CB 0.707 39.226 38.460 0.098 0.000 1.266 272 Y HN -0.046 nan 8.280 nan 0.000 0.527 273 K N 0.986 121.457 120.400 0.118 0.000 2.592 273 K HA -0.026 4.293 4.320 -0.002 0.000 0.241 273 K C -0.097 176.557 176.600 0.091 0.000 1.108 273 K CA 0.980 57.310 56.287 0.071 0.000 1.213 273 K CB -0.120 32.398 32.500 0.030 0.000 1.607 273 K HN 0.683 nan 8.250 nan 0.000 0.509 274 D N -1.186 119.254 120.400 0.067 0.000 2.412 274 D HA -0.044 4.594 4.640 -0.002 0.000 0.298 274 D C 0.861 177.194 176.300 0.055 0.000 1.136 274 D CA 0.396 54.429 54.000 0.056 0.000 0.988 274 D CB -0.110 40.712 40.800 0.035 0.000 1.712 274 D HN 0.417 nan 8.370 nan 0.000 0.503 275 D N 1.347 121.776 120.400 0.049 0.000 2.371 275 D HA 0.142 4.781 4.640 -0.002 0.000 0.221 275 D C 0.614 176.954 176.300 0.067 0.000 0.986 275 D CA 0.190 54.222 54.000 0.053 0.000 0.899 275 D CB -0.425 40.402 40.800 0.045 0.000 0.902 275 D HN 0.212 nan 8.370 nan 0.000 0.530 276 A N 0.435 123.299 122.820 0.073 0.000 2.608 276 A HA 0.195 4.514 4.320 -0.002 0.000 0.239 276 A C 0.166 177.820 177.584 0.117 0.000 1.018 276 A CA -0.076 52.014 52.037 0.090 0.000 0.766 276 A CB 0.179 19.286 19.000 0.179 0.000 0.928 276 A HN 0.158 nan 8.150 nan 0.000 0.512 277 V N 5.586 125.569 119.914 0.115 0.000 2.311 277 V HA 0.390 4.509 4.120 -0.002 0.000 0.275 277 V C 0.442 176.645 176.094 0.182 0.000 1.022 277 V CA -0.079 62.313 62.300 0.154 0.000 0.830 277 V CB 0.046 31.981 31.823 0.186 0.000 1.012 277 V HN 0.769 nan 8.190 nan 0.000 0.452 278 I N 1.548 122.229 120.570 0.185 0.000 3.076 278 I HA 0.959 5.128 4.170 -0.002 0.000 0.313 278 I C 0.649 176.851 176.117 0.143 0.000 1.053 278 I CA -0.846 60.581 61.300 0.212 0.000 1.048 278 I CB 1.784 39.945 38.000 0.268 0.000 1.264 278 I HN 0.545 nan 8.210 nan 0.000 0.498 279 G N 1.700 110.573 108.800 0.122 0.000 2.370 279 G HA2 0.261 4.219 3.960 -0.002 0.000 0.272 279 G HA3 0.261 4.219 3.960 -0.002 0.000 0.272 279 G C 0.258 175.119 174.900 -0.065 0.000 1.208 279 G CA -0.538 44.576 45.100 0.023 0.000 0.856 279 G HN 0.677 nan 8.290 nan 0.000 0.500 280 K N 0.984 121.230 120.400 -0.257 0.000 2.242 280 K HA 0.154 4.473 4.320 -0.002 0.000 0.200 280 K C 0.907 177.283 176.600 -0.372 0.000 1.050 280 K CA 0.969 57.054 56.287 -0.337 0.000 0.981 280 K CB 0.308 32.514 32.500 -0.490 0.000 0.795 280 K HN 0.535 nan 8.250 nan 0.000 0.477 281 K N -1.729 118.383 120.400 -0.480 0.000 2.428 281 K HA 0.426 4.744 4.320 -0.002 0.000 0.279 281 K C -0.183 176.293 176.600 -0.207 0.000 1.041 281 K CA -0.333 55.767 56.287 -0.311 0.000 0.887 281 K CB 1.645 33.956 32.500 -0.316 0.000 1.535 281 K HN 0.111 nan 8.250 nan 0.000 0.417 282 G N 0.493 109.233 108.800 -0.101 0.000 2.633 282 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.263 282 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.263 282 G C 0.614 175.525 174.900 0.019 0.000 1.310 282 G CA 0.242 45.343 45.100 0.002 0.000 0.914 282 G HN 0.461 nan 8.290 nan 0.000 0.569 283 L N 0.198 121.479 121.223 0.097 0.000 2.131 283 L HA -0.061 4.278 4.340 -0.002 0.000 0.210 283 L C 2.947 179.877 176.870 0.101 0.000 1.092 283 L CA 1.802 56.725 54.840 0.137 0.000 0.759 283 L CB -0.518 41.674 42.059 0.222 0.000 0.903 283 L HN 0.627 nan 8.230 nan 0.000 0.435 284 E N 0.507 120.752 120.200 0.074 0.000 2.130 284 E HA -0.300 4.049 4.350 -0.002 0.000 0.196 284 E C 2.073 178.698 176.600 0.042 0.000 0.998 284 E CA 1.552 58.003 56.400 0.084 0.000 0.806 284 E CB -0.073 29.673 29.700 0.077 0.000 0.738 284 E HN 0.481 nan 8.360 nan 0.000 0.459 285 K N 0.471 120.853 120.400 -0.030 0.000 2.067 285 K HA -0.075 4.244 4.320 -0.002 0.000 0.203 285 K C 2.270 178.805 176.600 -0.110 0.000 1.048 285 K CA 0.267 56.523 56.287 -0.052 0.000 0.954 285 K CB -0.080 32.364 32.500 -0.093 0.000 0.737 285 K HN -0.017 nan 8.250 nan 0.000 0.444 286 L N 0.719 121.826 121.223 -0.193 0.000 2.127 286 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 286 L C 0.675 177.201 176.870 -0.572 0.000 1.089 286 L CA 1.787 56.370 54.840 -0.428 0.000 0.757 286 L CB -0.183 41.534 42.059 -0.571 0.000 0.899 286 L HN 0.260 nan 8.230 nan 0.000 0.434 287 Y N -1.666 118.636 120.300 0.003 0.000 2.713 287 Y HA 0.128 4.677 4.550 -0.002 0.000 0.269 287 Y C 1.458 177.370 175.900 0.019 0.000 1.106 287 Y CA -0.260 57.845 58.100 0.009 0.000 1.174 287 Y CB 0.119 38.594 38.460 0.026 0.000 1.186 287 Y HN 0.184 nan 8.280 nan 0.000 0.555 288 D N 1.181 121.640 120.400 0.099 0.000 2.133 288 D HA -0.248 4.391 4.640 -0.002 0.000 0.195 288 D C 2.236 178.610 176.300 0.123 0.000 0.997 288 D CA 1.721 55.791 54.000 0.117 0.000 0.840 288 D CB 0.289 41.149 40.800 0.100 0.000 0.947 288 D HN 0.236 nan 8.370 nan 0.000 0.452 289 K N 0.155 120.613 120.400 0.097 0.000 2.020 289 K HA -0.207 4.112 4.320 -0.002 0.000 0.212 289 K C 1.853 178.477 176.600 0.039 0.000 1.050 289 K CA 1.483 57.804 56.287 0.056 0.000 0.929 289 K CB 0.017 32.541 32.500 0.040 0.000 0.714 289 K HN 0.099 nan 8.250 nan 0.000 0.443 290 K N 0.197 120.642 120.400 0.076 0.000 2.439 290 K HA -0.042 4.276 4.320 -0.002 0.000 0.197 290 K C 1.720 178.348 176.600 0.047 0.000 1.041 290 K CA 0.614 56.928 56.287 0.046 0.000 0.970 290 K CB 0.154 32.673 32.500 0.032 0.000 0.773 290 K HN 0.224 nan 8.250 nan 0.000 0.479 291 L N 0.215 121.485 121.223 0.079 0.000 2.590 291 L HA 0.063 4.402 4.340 -0.002 0.000 0.227 291 L C 0.728 177.668 176.870 0.118 0.000 1.099 291 L CA -0.186 54.709 54.840 0.091 0.000 0.872 291 L CB 0.188 42.317 42.059 0.117 0.000 1.088 291 L HN 0.091 nan 8.230 nan 0.000 0.479 292 Q N 1.173 121.020 119.800 0.078 0.000 2.428 292 Q HA 0.051 4.390 4.340 -0.002 0.000 0.276 292 Q C -0.517 175.513 176.000 0.051 0.000 1.059 292 Q CA 0.761 56.582 55.803 0.030 0.000 0.923 292 Q CB 0.760 29.424 28.738 -0.123 0.000 1.283 292 Q HN 0.441 nan 8.270 nan 0.000 0.447 293 H N -2.090 116.962 119.070 -0.031 0.000 2.960 293 H HA 0.736 5.291 4.556 -0.002 0.000 0.338 293 H C -1.307 174.003 175.328 -0.031 0.000 1.261 293 H CA -1.042 54.989 56.048 -0.028 0.000 1.136 293 H CB 1.641 31.399 29.762 -0.007 0.000 1.875 293 H HN 0.504 nan 8.280 nan 0.000 0.550 294 E N 0.914 121.114 120.200 -0.000 0.000 2.287 294 E HA 0.193 4.542 4.350 -0.002 0.000 0.274 294 E C -1.339 175.297 176.600 0.059 0.000 0.896 294 E CA -0.888 55.489 56.400 -0.039 0.000 0.788 294 E CB 1.520 31.177 29.700 -0.072 0.000 1.244 294 E HN 0.625 nan 8.360 nan 0.000 0.408 295 D N 1.975 122.428 120.400 0.089 0.000 2.400 295 D HA 0.289 4.928 4.640 -0.002 0.000 0.238 295 D C 0.217 176.546 176.300 0.050 0.000 1.157 295 D CA 0.628 54.684 54.000 0.093 0.000 0.889 295 D CB 1.205 42.072 40.800 0.110 0.000 1.199 295 D HN 0.484 nan 8.370 nan 0.000 0.436 296 G N -0.486 108.332 108.800 0.030 0.000 2.932 296 G HA2 0.654 4.613 3.960 -0.002 0.000 0.283 296 G HA3 0.654 4.613 3.960 -0.002 0.000 0.283 296 G C -1.453 173.474 174.900 0.044 0.000 1.336 296 G CA -0.654 44.409 45.100 -0.063 0.000 1.056 296 G HN 0.474 nan 8.290 nan 0.000 0.522 297 Y N -2.127 118.207 120.300 0.058 0.000 2.728 297 Y HA 0.874 5.423 4.550 -0.002 0.000 0.330 297 Y C -0.640 175.285 175.900 0.042 0.000 1.234 297 Y CA -1.986 56.153 58.100 0.065 0.000 1.070 297 Y CB 1.522 40.058 38.460 0.127 0.000 1.300 297 Y HN 0.710 nan 8.280 nan 0.000 0.467 298 R N 0.856 121.571 120.500 0.359 0.000 2.566 298 R HA 0.742 5.081 4.340 -0.002 0.000 0.271 298 R C -2.570 173.786 176.300 0.092 0.000 1.071 298 R CA -0.792 55.429 56.100 0.201 0.000 0.915 298 R CB 2.485 32.845 30.300 0.099 0.000 1.228 298 R HN 0.727 nan 8.270 nan 0.000 0.449 299 V N 3.533 123.475 119.914 0.047 0.000 2.407 299 V HA 0.507 4.626 4.120 -0.002 0.000 0.291 299 V C -0.178 175.908 176.094 -0.012 0.000 1.018 299 V CA -0.417 61.846 62.300 -0.061 0.000 0.842 299 V CB 1.691 33.429 31.823 -0.141 0.000 0.996 299 V HN 0.982 nan 8.190 nan 0.000 0.426 300 T N 2.576 117.126 114.554 -0.008 0.000 2.887 300 T HA 0.763 5.112 4.350 -0.002 0.000 0.292 300 T C -0.689 173.988 174.700 -0.040 0.000 1.087 300 T CA -0.777 61.315 62.100 -0.012 0.000 1.009 300 T CB 2.049 70.904 68.868 -0.022 0.000 1.203 300 T HN 0.275 nan 8.240 nan 0.000 0.518 301 I N 1.631 122.181 120.570 -0.033 0.000 2.362 301 I HA 0.544 4.713 4.170 -0.002 0.000 0.289 301 I C -0.870 175.168 176.117 -0.132 0.000 0.994 301 I CA -1.090 60.183 61.300 -0.045 0.000 1.158 301 I CB 1.776 39.812 38.000 0.060 0.000 1.315 301 I HN 0.400 nan 8.210 nan 0.000 0.451 302 V N 4.843 124.612 119.914 -0.242 0.000 2.604 302 V HA 0.308 4.427 4.120 -0.002 0.000 0.305 302 V C -0.239 175.738 176.094 -0.196 0.000 1.043 302 V CA -0.955 61.161 62.300 -0.307 0.000 0.888 302 V CB 2.148 33.556 31.823 -0.692 0.000 0.995 302 V HN 0.583 nan 8.190 nan 0.000 0.429 303 D N 2.475 122.790 120.400 -0.142 0.000 2.389 303 D HA 0.116 4.755 4.640 -0.002 0.000 0.247 303 D C -0.365 175.892 176.300 -0.072 0.000 1.128 303 D CA -0.050 53.893 54.000 -0.095 0.000 0.884 303 D CB 1.009 41.761 40.800 -0.080 0.000 1.194 303 D HN 0.503 nan 8.370 nan 0.000 0.441 304 D N 2.145 122.516 120.400 -0.048 0.000 2.443 304 D HA -0.010 4.629 4.640 -0.002 0.000 0.239 304 D C 1.312 177.607 176.300 -0.007 0.000 1.136 304 D CA 0.238 54.229 54.000 -0.015 0.000 0.879 304 D CB 0.623 41.416 40.800 -0.012 0.000 1.195 304 D HN 0.371 nan 8.370 nan 0.000 0.443 305 N N 0.565 119.273 118.700 0.014 0.000 2.858 305 N HA -0.314 4.425 4.740 -0.002 0.000 0.221 305 N C 1.488 177.003 175.510 0.008 0.000 0.175 305 N CA 2.194 55.251 53.050 0.012 0.000 4.001 305 N CB -1.472 37.017 38.487 0.003 0.000 0.946 305 N HN 0.500 nan 8.380 nan 0.000 0.234 306 S N 1.581 117.277 115.700 -0.007 0.000 2.420 306 S HA -0.133 4.336 4.470 -0.002 0.000 0.237 306 S C 0.880 175.474 174.600 -0.010 0.000 1.023 306 S CA 1.752 59.944 58.200 -0.012 0.000 0.991 306 S CB -0.299 62.886 63.200 -0.025 0.000 0.792 306 S HN 0.492 nan 8.310 nan 0.000 0.488 307 N N 1.684 120.377 118.700 -0.011 0.000 2.708 307 N HA -0.138 4.601 4.740 -0.002 0.000 0.251 307 N C -0.278 175.207 175.510 -0.041 0.000 1.123 307 N CA 1.359 54.405 53.050 -0.005 0.000 0.739 307 N CB -1.932 36.585 38.487 0.049 0.000 1.113 307 N HN 0.919 nan 8.380 nan 0.000 0.561 308 T N -0.935 113.584 114.554 -0.059 0.000 2.869 308 T HA 0.527 4.876 4.350 -0.002 0.000 0.295 308 T C 0.789 175.429 174.700 -0.099 0.000 0.987 308 T CA -0.547 61.513 62.100 -0.066 0.000 1.109 308 T CB 1.351 70.181 68.868 -0.063 0.000 0.932 308 T HN 0.143 nan 8.240 nan 0.000 0.518 309 I N 3.210 123.725 120.570 -0.091 0.000 2.363 309 I HA 0.256 4.425 4.170 -0.002 0.000 0.292 309 I C 1.464 177.502 176.117 -0.133 0.000 1.075 309 I CA -0.603 60.634 61.300 -0.105 0.000 1.333 309 I CB 0.692 38.651 38.000 -0.068 0.000 1.415 309 I HN 0.951 nan 8.210 nan 0.000 0.502 310 A N 6.403 129.121 122.820 -0.169 0.000 1.975 310 A HA 0.065 4.384 4.320 -0.002 0.000 0.215 310 A C 0.759 178.046 177.584 -0.495 0.000 1.170 310 A CA 1.113 52.966 52.037 -0.306 0.000 0.656 310 A CB 0.075 18.916 19.000 -0.266 0.000 0.821 310 A HN 0.701 nan 8.150 nan 0.000 0.449 311 H N -1.966 117.066 119.070 -0.063 0.000 3.046 311 H HA 0.354 4.909 4.556 -0.002 0.000 0.363 311 H C -1.426 173.873 175.328 -0.049 0.000 1.203 311 H CA -0.431 55.585 56.048 -0.052 0.000 1.169 311 H CB 1.372 31.102 29.762 -0.054 0.000 1.851 311 H HN -0.002 nan 8.280 nan 0.000 0.546 312 T N 3.683 118.301 114.554 0.106 0.000 2.842 312 T HA 0.267 4.616 4.350 -0.002 0.000 0.308 312 T C 1.742 176.464 174.700 0.037 0.000 1.041 312 T CA -0.466 61.663 62.100 0.049 0.000 0.964 312 T CB 0.535 69.421 68.868 0.031 0.000 0.972 312 T HN 0.328 nan 8.240 nan 0.000 0.460 313 L N 2.869 124.103 121.223 0.019 0.000 2.049 313 L HA 0.355 4.694 4.340 -0.002 0.000 0.203 313 L C 0.499 177.380 176.870 0.019 0.000 1.074 313 L CA 1.058 55.895 54.840 -0.005 0.000 0.749 313 L CB -0.049 41.993 42.059 -0.028 0.000 0.907 313 L HN 0.490 nan 8.230 nan 0.000 0.439 314 I N -0.720 119.879 120.570 0.048 0.000 2.619 314 I HA 0.303 4.472 4.170 -0.002 0.000 0.292 314 I C -0.796 175.392 176.117 0.119 0.000 1.100 314 I CA -0.431 60.928 61.300 0.098 0.000 1.043 314 I CB 2.706 40.807 38.000 0.168 0.000 1.239 314 I HN -0.009 nan 8.210 nan 0.000 0.420 315 E N 5.667 125.911 120.200 0.073 0.000 2.274 315 E HA 0.324 4.673 4.350 -0.002 0.000 0.269 315 E C -1.445 175.093 176.600 -0.104 0.000 0.891 315 E CA -0.819 55.587 56.400 0.010 0.000 0.784 315 E CB 2.003 31.704 29.700 0.001 0.000 1.225 315 E HN 0.492 nan 8.360 nan 0.000 0.412 316 K N 4.771 124.992 120.400 -0.299 0.000 2.449 316 K HA 0.311 4.629 4.320 -0.002 0.000 0.257 316 K C -0.720 175.715 176.600 -0.276 0.000 0.989 316 K CA -0.633 55.409 56.287 -0.409 0.000 0.916 316 K CB 0.787 32.740 32.500 -0.912 0.000 1.136 316 K HN 0.365 nan 8.250 nan 0.000 0.439 317 K N 3.307 123.615 120.400 -0.154 0.000 2.414 317 K HA -0.014 4.305 4.320 -0.002 0.000 0.272 317 K C 0.086 176.632 176.600 -0.090 0.000 0.993 317 K CA 0.111 56.340 56.287 -0.096 0.000 0.964 317 K CB 0.561 33.024 32.500 -0.062 0.000 0.925 317 K HN 0.588 nan 8.250 nan 0.000 0.487 318 K N 1.505 121.873 120.400 -0.053 0.000 2.180 318 K HA 0.091 4.409 4.320 -0.002 0.000 0.251 318 K C -0.637 175.952 176.600 -0.017 0.000 1.014 318 K CA -0.069 56.203 56.287 -0.025 0.000 0.913 318 K CB 0.509 33.009 32.500 -0.000 0.000 1.008 318 K HN 0.322 nan 8.250 nan 0.000 0.490 319 K N 2.087 122.490 120.400 0.005 0.000 2.579 319 K HA 0.187 4.505 4.320 -0.002 0.000 0.225 319 K C -1.264 175.365 176.600 0.047 0.000 0.992 319 K CA -0.686 55.605 56.287 0.008 0.000 1.018 319 K CB 1.128 33.621 32.500 -0.011 0.000 1.249 319 K HN 0.543 nan 8.250 nan 0.000 0.489 320 D N 1.320 121.738 120.400 0.031 0.000 2.368 320 D HA 0.060 4.699 4.640 -0.002 0.000 0.240 320 D C 0.625 176.956 176.300 0.052 0.000 1.169 320 D CA 0.414 54.435 54.000 0.035 0.000 0.906 320 D CB 1.143 41.942 40.800 -0.003 0.000 1.187 320 D HN 0.561 nan 8.370 nan 0.000 0.435 321 G N 0.723 109.563 108.800 0.066 0.000 2.507 321 G HA2 0.295 4.254 3.960 -0.002 0.000 0.271 321 G HA3 0.295 4.254 3.960 -0.002 0.000 0.271 321 G C -0.161 174.754 174.900 0.025 0.000 1.189 321 G CA -0.508 44.634 45.100 0.069 0.000 0.859 321 G HN 0.257 nan 8.290 nan 0.000 0.542 322 K N 0.938 121.349 120.400 0.019 0.000 2.174 322 K HA 0.195 4.514 4.320 -0.002 0.000 0.275 322 K C -0.614 175.987 176.600 0.003 0.000 1.015 322 K CA -0.606 55.682 56.287 0.003 0.000 0.933 322 K CB 1.073 33.570 32.500 -0.005 0.000 1.025 322 K HN 0.432 nan 8.250 nan 0.000 0.463 323 D N 1.745 122.141 120.400 -0.007 0.000 2.357 323 D HA 0.222 4.861 4.640 -0.002 0.000 0.242 323 D C 0.010 176.300 176.300 -0.017 0.000 1.153 323 D CA 0.184 54.179 54.000 -0.008 0.000 0.918 323 D CB 0.850 41.642 40.800 -0.013 0.000 1.181 323 D HN 0.284 nan 8.370 nan 0.000 0.435 324 I N 1.149 121.709 120.570 -0.016 0.000 2.447 324 I HA 0.125 4.294 4.170 -0.002 0.000 0.287 324 I C -0.157 175.941 176.117 -0.032 0.000 1.023 324 I CA -0.618 60.658 61.300 -0.041 0.000 1.083 324 I CB 1.997 39.968 38.000 -0.048 0.000 1.245 324 I HN 0.085 nan 8.210 nan 0.000 0.434 325 Q N 6.567 126.342 119.800 -0.042 0.000 2.271 325 Q HA 0.627 4.966 4.340 -0.002 0.000 0.258 325 Q C -1.375 174.604 176.000 -0.035 0.000 0.936 325 Q CA -0.579 55.204 55.803 -0.032 0.000 0.909 325 Q CB 1.603 30.323 28.738 -0.030 0.000 1.253 325 Q HN 0.585 nan 8.270 nan 0.000 0.440 326 L N 1.409 122.616 121.223 -0.027 0.000 2.376 326 L HA 0.453 4.792 4.340 -0.002 0.000 0.267 326 L C 1.433 178.278 176.870 -0.042 0.000 1.035 326 L CA -0.608 54.214 54.840 -0.030 0.000 0.800 326 L CB 1.204 43.247 42.059 -0.027 0.000 1.290 326 L HN 0.808 nan 8.230 nan 0.000 0.462 327 T N -3.208 111.309 114.554 -0.062 0.000 3.067 327 T HA 0.159 4.507 4.350 -0.002 0.000 0.257 327 T C 0.943 175.597 174.700 -0.076 0.000 1.105 327 T CA -0.180 61.869 62.100 -0.086 0.000 1.104 327 T CB -0.041 68.735 68.868 -0.154 0.000 0.925 327 T HN 0.142 nan 8.240 nan 0.000 0.498 328 I N 3.455 123.983 120.570 -0.069 0.000 2.948 328 I HA 0.085 4.253 4.170 -0.002 0.000 0.303 328 I C 0.247 176.345 176.117 -0.032 0.000 1.224 328 I CA 0.195 61.459 61.300 -0.060 0.000 1.442 328 I CB -0.139 37.822 38.000 -0.065 0.000 1.328 328 I HN 0.321 nan 8.210 nan 0.000 0.578 329 D N 4.953 125.347 120.400 -0.010 0.000 2.453 329 D HA 0.451 5.090 4.640 -0.002 0.000 0.238 329 D C 0.766 177.081 176.300 0.024 0.000 1.088 329 D CA -0.466 53.548 54.000 0.024 0.000 0.854 329 D CB 1.591 42.445 40.800 0.091 0.000 1.076 329 D HN 0.567 nan 8.370 nan 0.000 0.533 330 A N 5.103 127.932 122.820 0.015 0.000 1.958 330 A HA -0.266 4.052 4.320 -0.002 0.000 0.221 330 A C 2.013 179.613 177.584 0.026 0.000 1.178 330 A CA 1.523 53.567 52.037 0.013 0.000 0.642 330 A CB -0.375 18.633 19.000 0.013 0.000 0.816 330 A HN 0.672 nan 8.150 nan 0.000 0.453 331 K N -0.763 119.668 120.400 0.051 0.000 2.015 331 K HA -0.165 4.154 4.320 -0.002 0.000 0.216 331 K C 1.933 178.547 176.600 0.022 0.000 1.052 331 K CA 1.855 58.180 56.287 0.063 0.000 0.937 331 K CB -0.549 32.038 32.500 0.145 0.000 0.719 331 K HN 0.362 nan 8.250 nan 0.000 0.446 332 V N 1.110 121.028 119.914 0.007 0.000 2.358 332 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 332 V C 2.445 178.515 176.094 -0.039 0.000 1.047 332 V CA 1.864 64.125 62.300 -0.065 0.000 1.035 332 V CB -0.510 31.267 31.823 -0.076 0.000 0.658 332 V HN 0.346 nan 8.190 nan 0.000 0.452 333 Q N 0.634 120.424 119.800 -0.017 0.000 2.030 333 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 333 Q C 2.170 178.190 176.000 0.035 0.000 0.986 333 Q CA 2.092 57.890 55.803 -0.008 0.000 0.843 333 Q CB -0.246 28.478 28.738 -0.023 0.000 0.904 333 Q HN 0.614 nan 8.270 nan 0.000 0.420 334 K N -0.630 119.791 120.400 0.035 0.000 1.985 334 K HA -0.123 4.196 4.320 -0.002 0.000 0.210 334 K C 2.371 179.019 176.600 0.081 0.000 1.047 334 K CA 1.334 57.665 56.287 0.073 0.000 0.932 334 K CB -0.575 31.956 32.500 0.052 0.000 0.716 334 K HN 0.139 nan 8.250 nan 0.000 0.439 335 S N 1.044 116.759 115.700 0.025 0.000 2.372 335 S HA -0.187 4.282 4.470 -0.002 0.000 0.227 335 S C 1.962 176.548 174.600 -0.023 0.000 1.044 335 S CA 1.340 59.535 58.200 -0.008 0.000 1.050 335 S CB -0.318 62.852 63.200 -0.050 0.000 0.901 335 S HN 0.218 nan 8.310 nan 0.000 0.447 336 I N -0.235 120.320 120.570 -0.025 0.000 2.226 336 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 336 I C 2.257 178.379 176.117 0.009 0.000 1.100 336 I CA 1.659 62.939 61.300 -0.034 0.000 1.374 336 I CB -0.491 37.488 38.000 -0.034 0.000 1.057 336 I HN 0.430 nan 8.210 nan 0.000 0.413 337 Y N 2.416 122.697 120.300 -0.032 0.000 2.089 337 Y HA -0.276 4.273 4.550 -0.002 0.000 0.282 337 Y C 2.444 178.339 175.900 -0.009 0.000 1.139 337 Y CA 1.732 59.826 58.100 -0.010 0.000 1.123 337 Y CB -0.486 37.974 38.460 -0.001 0.000 0.980 337 Y HN 0.163 nan 8.280 nan 0.000 0.493 338 N N 0.648 119.340 118.700 -0.014 0.000 2.184 338 N HA -0.223 4.516 4.740 -0.002 0.000 0.190 338 N C 0.797 176.207 175.510 -0.167 0.000 1.011 338 N CA 1.548 54.544 53.050 -0.090 0.000 0.867 338 N CB -0.549 37.959 38.487 0.034 0.000 0.993 338 N HN 0.514 nan 8.380 nan 0.000 0.433 339 N N -0.136 118.477 118.700 -0.145 0.000 2.314 339 N HA 0.175 4.914 4.740 -0.002 0.000 0.200 339 N C 0.574 175.982 175.510 -0.171 0.000 1.135 339 N CA 0.169 53.132 53.050 -0.146 0.000 0.835 339 N CB 0.413 38.822 38.487 -0.130 0.000 0.989 339 N HN 0.337 nan 8.380 nan 0.000 0.478 340 M N -0.865 118.600 119.600 -0.224 0.000 2.204 340 M HA 0.042 4.520 4.480 -0.002 0.000 0.407 340 M C 1.313 177.467 176.300 -0.243 0.000 0.920 340 M CA 0.027 55.221 55.300 -0.177 0.000 1.037 340 M CB 0.697 33.225 32.600 -0.120 0.000 2.010 340 M HN -0.071 nan 8.290 nan 0.000 0.674 341 K N 0.304 120.416 120.400 -0.481 0.000 2.286 341 K HA -0.105 4.214 4.320 -0.002 0.000 0.203 341 K C 0.942 177.443 176.600 -0.166 0.000 1.045 341 K CA 1.702 57.671 56.287 -0.529 0.000 0.935 341 K CB -0.279 31.766 32.500 -0.759 0.000 0.737 341 K HN 0.302 nan 8.250 nan 0.000 0.460 342 N N 0.771 119.414 118.700 -0.095 0.000 2.402 342 N HA 0.002 4.741 4.740 -0.002 0.000 0.174 342 N C -0.024 175.503 175.510 0.030 0.000 1.027 342 N CA 0.479 53.522 53.050 -0.011 0.000 0.891 342 N CB 0.068 38.559 38.487 0.007 0.000 1.016 342 N HN 0.290 nan 8.380 nan 0.000 0.439 343 D N -0.086 120.340 120.400 0.042 0.000 2.383 343 D HA 0.025 4.664 4.640 -0.002 0.000 0.248 343 D C -0.478 175.891 176.300 0.114 0.000 1.170 343 D CA -0.166 53.891 54.000 0.094 0.000 0.977 343 D CB 1.249 42.139 40.800 0.150 0.000 1.120 343 D HN 0.087 nan 8.370 nan 0.000 0.481 344 Y N -0.504 119.789 120.300 -0.012 0.000 2.320 344 Y HA 0.458 5.007 4.550 -0.002 0.000 0.334 344 Y C 0.375 176.245 175.900 -0.050 0.000 1.055 344 Y CA 0.086 58.171 58.100 -0.025 0.000 1.143 344 Y CB 0.941 39.381 38.460 -0.033 0.000 1.193 344 Y HN 0.556 nan 8.280 nan 0.000 0.477 345 G N 2.442 111.293 108.800 0.086 0.000 2.350 345 G HA2 0.292 4.251 3.960 -0.002 0.000 0.282 345 G HA3 0.292 4.251 3.960 -0.002 0.000 0.282 345 G C -1.661 173.204 174.900 -0.060 0.000 1.314 345 G CA -0.486 44.648 45.100 0.057 0.000 0.915 345 G HN 1.103 nan 8.290 nan 0.000 0.499 346 S N -1.358 114.305 115.700 -0.062 0.000 2.548 346 S HA 0.845 5.314 4.470 -0.002 0.000 0.286 346 S C -0.145 174.457 174.600 0.003 0.000 1.098 346 S CA 0.188 58.391 58.200 0.005 0.000 0.930 346 S CB 2.033 65.271 63.200 0.064 0.000 1.070 346 S HN 2.249 nan 8.310 nan 0.000 0.480 347 G N 1.716 110.546 108.800 0.051 0.000 2.605 347 G HA2 0.593 4.552 3.960 -0.002 0.000 0.304 347 G HA3 0.593 4.552 3.960 -0.002 0.000 0.304 347 G C -0.509 174.397 174.900 0.009 0.000 1.333 347 G CA -0.663 44.447 45.100 0.015 0.000 0.973 347 G HN 1.059 nan 8.290 nan 0.000 0.507 348 T N -0.907 113.653 114.554 0.010 0.000 2.876 348 T HA 0.836 5.185 4.350 -0.002 0.000 0.289 348 T C -0.324 174.363 174.700 -0.021 0.000 1.014 348 T CA -0.735 61.354 62.100 -0.018 0.000 0.986 348 T CB 2.356 71.241 68.868 0.028 0.000 1.021 348 T HN 1.279 nan 8.240 nan 0.000 0.458 349 A N 2.592 125.386 122.820 -0.044 0.000 2.449 349 A HA 0.893 5.212 4.320 -0.002 0.000 0.302 349 A C -1.142 176.435 177.584 -0.011 0.000 1.048 349 A CA -0.916 51.109 52.037 -0.020 0.000 0.708 349 A CB 1.370 20.348 19.000 -0.035 0.000 1.274 349 A HN 1.105 nan 8.150 nan 0.000 0.410 350 I N 0.113 120.698 120.570 0.025 0.000 3.095 350 I HA 0.458 4.627 4.170 -0.002 0.000 0.310 350 I C -1.345 174.834 176.117 0.104 0.000 1.196 350 I CA -0.776 60.545 61.300 0.036 0.000 0.985 350 I CB 2.335 40.339 38.000 0.006 0.000 1.250 350 I HN 0.905 nan 8.210 nan 0.000 0.446 351 H N 6.382 125.449 119.070 -0.006 0.000 2.597 351 H HA 0.440 4.995 4.556 -0.002 0.000 0.303 351 H C -2.262 173.067 175.328 0.002 0.000 1.057 351 H CA -2.075 53.980 56.048 0.012 0.000 1.261 351 H CB 1.465 31.232 29.762 0.008 0.000 1.397 351 H HN 0.203 nan 8.280 nan 0.000 0.461 352 P HA -0.215 nan 4.420 nan 0.000 0.215 352 P C 1.000 178.183 177.300 -0.194 0.000 1.157 352 P CA 1.362 64.333 63.100 -0.215 0.000 0.874 352 P CB 0.439 31.973 31.700 -0.277 0.000 0.790 353 Q N -1.255 118.340 119.800 -0.341 0.000 2.167 353 Q HA -0.081 4.258 4.340 -0.002 0.000 0.202 353 Q C 1.899 177.897 176.000 -0.003 0.000 0.970 353 Q CA 2.205 57.908 55.803 -0.165 0.000 0.855 353 Q CB -1.299 27.331 28.738 -0.179 0.000 0.911 353 Q HN 0.414 nan 8.270 nan 0.000 0.438 354 T N -6.533 108.069 114.554 0.081 0.000 2.954 354 T HA 0.423 4.772 4.350 -0.002 0.000 0.252 354 T C 1.389 176.225 174.700 0.227 0.000 0.983 354 T CA 0.278 62.491 62.100 0.190 0.000 0.941 354 T CB 0.726 69.758 68.868 0.273 0.000 1.141 354 T HN 0.310 nan 8.240 nan 0.000 0.500 355 G N 1.785 110.675 108.800 0.150 0.000 2.157 355 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.248 355 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.248 355 G C -0.289 174.597 174.900 -0.024 0.000 0.979 355 G CA -0.032 45.146 45.100 0.130 0.000 0.650 355 G HN 0.675 nan 8.290 nan 0.000 0.529 356 E N 0.052 120.201 120.200 -0.085 0.000 2.376 356 E HA 0.373 4.722 4.350 -0.002 0.000 0.266 356 E C 0.620 177.123 176.600 -0.162 0.000 1.009 356 E CA -0.185 56.024 56.400 -0.318 0.000 0.902 356 E CB 0.732 30.335 29.700 -0.162 0.000 0.972 356 E HN 0.367 nan 8.360 nan 0.000 0.439 357 L N 4.866 125.966 121.223 -0.205 0.000 2.325 357 L HA 0.065 4.404 4.340 -0.002 0.000 0.284 357 L C 1.077 177.890 176.870 -0.096 0.000 1.089 357 L CA -0.119 54.650 54.840 -0.118 0.000 0.836 357 L CB 0.254 42.245 42.059 -0.113 0.000 1.184 357 L HN 0.561 nan 8.230 nan 0.000 0.444 358 L N 3.638 124.830 121.223 -0.050 0.000 2.418 358 L HA 0.253 4.592 4.340 -0.002 0.000 0.218 358 L C 0.782 177.621 176.870 -0.053 0.000 1.125 358 L CA 0.243 55.069 54.840 -0.025 0.000 0.835 358 L CB -0.085 42.002 42.059 0.046 0.000 0.953 358 L HN 0.746 nan 8.230 nan 0.000 0.454 359 A N 0.267 123.031 122.820 -0.094 0.000 2.565 359 A HA 0.655 4.974 4.320 -0.002 0.000 0.298 359 A C -1.390 176.060 177.584 -0.223 0.000 1.062 359 A CA -0.407 51.553 52.037 -0.130 0.000 0.723 359 A CB 0.957 19.905 19.000 -0.087 0.000 1.282 359 A HN 0.032 nan 8.150 nan 0.000 0.400 360 L N 2.756 123.773 121.223 -0.343 0.000 2.485 360 L HA 0.509 4.848 4.340 -0.002 0.000 0.260 360 L C -0.995 175.587 176.870 -0.480 0.000 0.998 360 L CA -0.615 53.785 54.840 -0.733 0.000 0.883 360 L CB 1.570 42.827 42.059 -1.336 0.000 1.196 360 L HN 0.484 nan 8.230 nan 0.000 0.443 361 V N 0.970 120.830 119.914 -0.091 0.000 2.628 361 V HA 0.591 4.709 4.120 -0.002 0.000 0.306 361 V C -0.122 176.173 176.094 0.334 0.000 1.045 361 V CA -0.489 61.919 62.300 0.181 0.000 0.905 361 V CB 2.112 34.017 31.823 0.136 0.000 0.997 361 V HN 0.651 nan 8.190 nan 0.000 0.436 362 S N 2.690 118.565 115.700 0.291 0.000 2.594 362 S HA 0.776 5.245 4.470 -0.002 0.000 0.296 362 S C -0.462 174.183 174.600 0.076 0.000 1.124 362 S CA -0.320 57.882 58.200 0.003 0.000 1.011 362 S CB 1.427 64.270 63.200 -0.594 0.000 1.016 362 S HN 1.052 nan 8.310 nan 0.000 0.485 363 T N 2.732 117.289 114.554 0.004 0.000 2.893 363 T HA 0.735 5.083 4.350 -0.002 0.000 0.291 363 T C -3.263 171.388 174.700 -0.083 0.000 1.028 363 T CA -2.317 59.811 62.100 0.046 0.000 0.995 363 T CB 1.455 70.335 68.868 0.019 0.000 1.051 363 T HN 0.330 nan 8.240 nan 0.000 0.470 364 P HA 0.343 nan 4.420 nan 0.000 0.271 364 P C -0.179 177.257 177.300 0.227 0.000 1.218 364 P CA -0.250 62.909 63.100 0.098 0.000 0.780 364 P CB 0.823 32.572 31.700 0.082 0.000 0.901 365 S N 1.676 117.563 115.700 0.312 0.000 2.666 365 S HA 0.711 5.180 4.470 -0.002 0.000 0.279 365 S C -1.207 173.531 174.600 0.230 0.000 1.149 365 S CA -0.343 58.042 58.200 0.307 0.000 1.020 365 S CB 0.098 63.418 63.200 0.200 0.000 1.127 365 S HN 0.455 nan 8.310 nan 0.000 0.537 366 Y N -0.609 119.651 120.300 -0.066 0.000 2.519 366 Y HA 0.486 5.035 4.550 -0.002 0.000 0.336 366 Y C -0.954 174.879 175.900 -0.111 0.000 1.089 366 Y CA -1.303 56.769 58.100 -0.046 0.000 1.025 366 Y CB 0.431 38.876 38.460 -0.025 0.000 1.318 366 Y HN 0.478 nan 8.280 nan 0.000 0.452 367 D N 2.472 122.890 120.400 0.030 0.000 2.458 367 D HA 0.062 4.701 4.640 -0.002 0.000 0.243 367 D C 1.077 177.345 176.300 -0.053 0.000 1.146 367 D CA 0.473 54.445 54.000 -0.045 0.000 0.877 367 D CB 1.984 42.863 40.800 0.132 0.000 1.176 367 D HN 0.739 nan 8.370 nan 0.000 0.461 368 V N 2.708 122.380 119.914 -0.404 0.000 3.354 368 V HA -0.049 4.069 4.120 -0.002 0.000 0.258 368 V C 1.667 177.544 176.094 -0.362 0.000 1.159 368 V CA 0.497 62.554 62.300 -0.404 0.000 1.125 368 V CB -1.227 30.229 31.823 -0.612 0.000 0.774 368 V HN 0.527 nan 8.190 nan 0.000 0.464 369 Y N 1.461 121.685 120.300 -0.127 0.000 2.165 369 Y HA -0.041 4.508 4.550 -0.001 0.000 0.286 369 Y C 0.343 176.015 175.900 -0.380 0.000 1.155 369 Y CA 2.136 60.032 58.100 -0.339 0.000 1.164 369 Y CB -2.155 36.200 38.460 -0.175 0.000 0.978 369 Y HN 0.357 nan 8.280 nan 0.000 0.513 370 P HA -0.182 nan 4.420 nan 0.000 0.218 370 P C 1.020 178.204 177.300 -0.193 0.000 1.148 370 P CA 1.573 64.647 63.100 -0.042 0.000 0.822 370 P CB -0.231 31.459 31.700 -0.017 0.000 0.784 371 F N -1.950 117.786 119.950 -0.357 0.000 2.407 371 F HA -0.032 4.494 4.527 -0.002 0.000 0.299 371 F C 2.250 177.784 175.800 -0.443 0.000 1.097 371 F CA 1.158 58.850 58.000 -0.513 0.000 1.422 371 F CB -0.730 37.649 39.000 -1.035 0.000 1.067 371 F HN -0.108 nan 8.300 nan 0.000 0.539 372 M N -2.091 117.351 119.600 -0.264 0.000 2.257 372 M HA -0.073 4.406 4.480 -0.002 0.000 0.260 372 M C 1.721 178.023 176.300 0.004 0.000 1.102 372 M CA 1.545 56.753 55.300 -0.154 0.000 1.169 372 M CB -0.765 31.629 32.600 -0.343 0.000 1.323 372 M HN 0.055 nan 8.290 nan 0.000 0.447 373 Y N 0.568 120.916 120.300 0.079 0.000 2.314 373 Y HA 0.256 4.805 4.550 -0.002 0.000 0.259 373 Y C 1.400 177.292 175.900 -0.012 0.000 1.052 373 Y CA -0.201 57.931 58.100 0.054 0.000 1.056 373 Y CB -0.623 37.884 38.460 0.078 0.000 1.023 373 Y HN 0.208 nan 8.280 nan 0.000 0.471 374 G N 0.104 108.986 108.800 0.138 0.000 2.753 374 G HA2 0.514 4.473 3.960 -0.002 0.000 0.297 374 G HA3 0.514 4.473 3.960 -0.002 0.000 0.297 374 G C -1.904 172.951 174.900 -0.075 0.000 1.430 374 G CA -0.685 44.409 45.100 -0.009 0.000 1.040 374 G HN 0.131 nan 8.290 nan 0.000 0.530 375 M N 2.533 122.038 119.600 -0.159 0.000 2.263 375 M HA 0.549 5.028 4.480 -0.002 0.000 0.295 375 M C 0.222 176.427 176.300 -0.158 0.000 1.028 375 M CA -0.659 54.525 55.300 -0.193 0.000 0.921 375 M CB 2.040 34.420 32.600 -0.366 0.000 1.601 375 M HN 0.690 nan 8.290 nan 0.000 0.440 376 S N 2.748 118.385 115.700 -0.105 0.000 2.565 376 S HA 0.188 4.657 4.470 -0.002 0.000 0.276 376 S C 0.554 175.126 174.600 -0.047 0.000 1.326 376 S CA -0.229 57.926 58.200 -0.076 0.000 1.045 376 S CB 0.782 63.947 63.200 -0.058 0.000 0.918 376 S HN 1.013 nan 8.310 nan 0.000 0.505 377 N N 0.864 119.546 118.700 -0.030 0.000 2.258 377 N HA -0.207 4.532 4.740 -0.002 0.000 0.187 377 N C 1.656 177.189 175.510 0.039 0.000 1.012 377 N CA 1.285 54.350 53.050 0.026 0.000 0.870 377 N CB -0.070 38.425 38.487 0.013 0.000 0.977 377 N HN 0.822 nan 8.380 nan 0.000 0.434 378 E N 1.190 121.390 120.200 0.001 0.000 2.076 378 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 378 E C 1.417 178.010 176.600 -0.012 0.000 0.979 378 E CA 1.254 57.648 56.400 -0.010 0.000 0.807 378 E CB -0.017 29.671 29.700 -0.020 0.000 0.761 378 E HN 0.333 nan 8.360 nan 0.000 0.454 379 E N -1.002 119.191 120.200 -0.012 0.000 2.153 379 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 379 E C 1.611 178.216 176.600 0.008 0.000 0.988 379 E CA 1.006 57.397 56.400 -0.015 0.000 0.811 379 E CB -0.252 29.427 29.700 -0.036 0.000 0.746 379 E HN 0.329 nan 8.360 nan 0.000 0.466 380 Y N 2.057 122.270 120.300 -0.145 0.000 2.220 380 Y HA -0.111 4.438 4.550 -0.002 0.000 0.291 380 Y C 1.717 177.559 175.900 -0.096 0.000 1.129 380 Y CA 1.214 59.211 58.100 -0.172 0.000 1.161 380 Y CB -0.166 38.175 38.460 -0.198 0.000 0.997 380 Y HN -0.031 nan 8.280 nan 0.000 0.522 381 N N 0.419 119.021 118.700 -0.164 0.000 2.289 381 N HA -0.148 4.591 4.740 -0.002 0.000 0.184 381 N C 1.622 177.030 175.510 -0.171 0.000 1.016 381 N CA 1.006 53.915 53.050 -0.235 0.000 0.872 381 N CB -0.184 38.232 38.487 -0.117 0.000 0.973 381 N HN 0.309 nan 8.380 nan 0.000 0.433 382 K N 0.953 121.293 120.400 -0.101 0.000 2.152 382 K HA -0.028 4.291 4.320 -0.002 0.000 0.206 382 K C 2.018 178.575 176.600 -0.071 0.000 1.048 382 K CA 0.569 56.818 56.287 -0.064 0.000 0.933 382 K CB -0.214 32.268 32.500 -0.030 0.000 0.721 382 K HN 0.305 nan 8.250 nan 0.000 0.447 383 L N -0.384 120.776 121.223 -0.106 0.000 2.168 383 L HA -0.064 4.275 4.340 -0.002 0.000 0.203 383 L C 2.650 179.425 176.870 -0.158 0.000 1.078 383 L CA 1.070 55.854 54.840 -0.093 0.000 0.780 383 L CB -0.645 41.394 42.059 -0.033 0.000 0.939 383 L HN 0.150 nan 8.230 nan 0.000 0.451 384 T N -0.174 114.199 114.554 -0.301 0.000 2.737 384 T HA -0.190 4.159 4.350 -0.002 0.000 0.265 384 T C 1.530 176.133 174.700 -0.162 0.000 1.038 384 T CA 1.556 63.486 62.100 -0.283 0.000 1.144 384 T CB -0.083 68.518 68.868 -0.444 0.000 0.866 384 T HN 0.344 nan 8.240 nan 0.000 0.434 385 E N 0.930 121.042 120.200 -0.147 0.000 2.482 385 E HA 0.023 4.372 4.350 -0.002 0.000 0.196 385 E C 0.398 176.966 176.600 -0.054 0.000 1.047 385 E CA -0.158 56.189 56.400 -0.089 0.000 0.869 385 E CB 0.013 29.665 29.700 -0.081 0.000 0.836 385 E HN 0.493 nan 8.360 nan 0.000 0.520 386 D N 1.282 121.651 120.400 -0.051 0.000 2.455 386 D HA -0.055 4.584 4.640 -0.002 0.000 0.241 386 D C 0.942 177.247 176.300 0.009 0.000 1.138 386 D CA 0.223 54.213 54.000 -0.016 0.000 0.877 386 D CB 0.909 41.705 40.800 -0.008 0.000 1.187 386 D HN -0.158 nan 8.370 nan 0.000 0.451 387 K N 3.138 123.555 120.400 0.027 0.000 2.097 387 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 387 K C 1.507 178.187 176.600 0.133 0.000 1.050 387 K CA 0.876 57.194 56.287 0.052 0.000 0.938 387 K CB 0.030 32.550 32.500 0.033 0.000 0.718 387 K HN 0.470 nan 8.250 nan 0.000 0.442 388 K N 1.211 121.697 120.400 0.143 0.000 2.555 388 K HA -0.038 4.281 4.320 -0.002 0.000 0.193 388 K C -0.419 176.219 176.600 0.064 0.000 1.032 388 K CA 0.074 56.507 56.287 0.242 0.000 1.004 388 K CB -0.020 32.575 32.500 0.157 0.000 0.804 388 K HN 0.207 nan 8.250 nan 0.000 0.496 389 E N -0.393 119.831 120.200 0.040 0.000 2.246 389 E HA -0.172 4.177 4.350 -0.002 0.000 0.173 389 E C -2.212 174.340 176.600 -0.079 0.000 1.532 389 E CA -0.452 55.925 56.400 -0.037 0.000 0.672 389 E CB -0.697 28.981 29.700 -0.036 0.000 1.078 389 E HN 0.240 nan 8.360 nan 0.000 0.338 390 P HA -0.135 nan 4.420 nan 0.000 0.220 390 P C 0.933 178.313 177.300 0.133 0.000 1.148 390 P CA 0.751 63.905 63.100 0.091 0.000 0.803 390 P CB 0.250 32.019 31.700 0.114 0.000 0.782 391 L N -1.859 119.332 121.223 -0.052 0.000 2.591 391 L HA 0.099 4.438 4.340 -0.002 0.000 0.228 391 L C 0.965 177.826 176.870 -0.015 0.000 1.133 391 L CA 0.507 55.267 54.840 -0.132 0.000 0.880 391 L CB -0.798 41.151 42.059 -0.185 0.000 1.033 391 L HN 0.054 nan 8.230 nan 0.000 0.450 392 L N 0.861 122.059 121.223 -0.043 0.000 2.276 392 L HA 0.261 4.600 4.340 -0.002 0.000 0.286 392 L C 0.158 176.883 176.870 -0.242 0.000 1.061 392 L CA -0.270 54.501 54.840 -0.115 0.000 0.807 392 L CB 0.862 42.834 42.059 -0.146 0.000 1.177 392 L HN 0.126 nan 8.230 nan 0.000 0.429 393 N N 4.374 122.916 118.700 -0.263 0.000 2.448 393 N HA 0.032 4.771 4.740 -0.002 0.000 0.250 393 N C 0.547 175.745 175.510 -0.520 0.000 1.136 393 N CA 0.100 52.813 53.050 -0.561 0.000 0.953 393 N CB 0.804 39.007 38.487 -0.473 0.000 1.251 393 N HN 0.575 nan 8.380 nan 0.000 0.502 394 K N 1.860 121.959 120.400 -0.502 0.000 2.288 394 K HA -0.077 4.242 4.320 -0.002 0.000 0.201 394 K C 1.065 177.610 176.600 -0.092 0.000 1.048 394 K CA 1.011 57.144 56.287 -0.256 0.000 0.956 394 K CB -0.085 32.276 32.500 -0.232 0.000 0.746 394 K HN 0.615 nan 8.250 nan 0.000 0.461 395 F N -0.558 119.404 119.950 0.020 0.000 2.773 395 F HA 0.181 4.707 4.527 -0.002 0.000 0.304 395 F C 1.737 177.716 175.800 0.298 0.000 1.129 395 F CA -0.257 57.823 58.000 0.133 0.000 1.378 395 F CB -0.041 39.023 39.000 0.108 0.000 1.095 395 F HN -0.083 nan 8.300 nan 0.000 0.565 396 Q N 1.471 121.366 119.800 0.159 0.000 2.431 396 Q HA 0.225 4.564 4.340 -0.002 0.000 0.244 396 Q C 1.185 177.465 176.000 0.466 0.000 0.880 396 Q CA 0.094 56.117 55.803 0.366 0.000 0.954 396 Q CB 0.458 29.266 28.738 0.116 0.000 1.105 396 Q HN 0.689 nan 8.270 nan 0.000 0.558 397 I N -0.134 120.566 120.570 0.218 0.000 3.156 397 I HA 0.377 4.546 4.170 -0.002 0.000 0.306 397 I C -0.006 176.193 176.117 0.137 0.000 1.048 397 I CA -0.727 60.605 61.300 0.052 0.000 1.207 397 I CB 1.144 39.062 38.000 -0.137 0.000 1.456 397 I HN -0.096 nan 8.210 nan 0.000 0.616 398 T N 0.338 114.929 114.554 0.061 0.000 2.855 398 T HA 0.746 5.094 4.350 -0.002 0.000 0.281 398 T C -0.145 174.621 174.700 0.110 0.000 1.007 398 T CA -0.300 61.877 62.100 0.128 0.000 1.009 398 T CB 1.590 70.532 68.868 0.122 0.000 0.983 398 T HN 0.996 nan 8.240 nan 0.000 0.455 399 T N -1.587 113.074 114.554 0.177 0.000 2.754 399 T HA 0.593 4.942 4.350 -0.002 0.000 0.296 399 T C -0.201 174.627 174.700 0.212 0.000 1.205 399 T CA -0.937 61.274 62.100 0.185 0.000 1.009 399 T CB 1.191 70.191 68.868 0.220 0.000 1.368 399 T HN 0.695 nan 8.240 nan 0.000 0.509 400 S N 2.425 118.247 115.700 0.203 0.000 2.498 400 S HA 0.262 4.731 4.470 -0.002 0.000 0.281 400 S C -1.102 173.608 174.600 0.183 0.000 1.265 400 S CA -1.394 56.898 58.200 0.153 0.000 1.071 400 S CB 0.258 63.531 63.200 0.122 0.000 0.894 400 S HN 0.578 nan 8.310 nan 0.000 0.491 401 P HA 0.097 nan 4.420 nan 0.000 0.230 401 P C 0.991 177.919 177.300 -0.620 0.000 1.158 401 P CA 0.905 63.689 63.100 -0.526 0.000 0.769 401 P CB -0.690 30.783 31.700 -0.377 0.000 0.807 405 Q N 2.411 122.107 119.800 -0.174 0.000 2.234 405 Q HA 0.046 4.385 4.340 -0.002 0.000 0.206 405 Q C 1.875 177.791 176.000 -0.139 0.000 0.980 405 Q CA 1.972 57.706 55.803 -0.115 0.000 0.869 405 Q CB -0.521 28.170 28.738 -0.078 0.000 0.912 405 Q HN 0.700 nan 8.270 nan 0.000 0.436 406 K N -0.222 120.018 120.400 -0.267 0.000 2.074 406 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 406 K C 1.844 178.202 176.600 -0.404 0.000 1.048 406 K CA 1.503 57.431 56.287 -0.599 0.000 0.926 406 K CB -0.237 31.654 32.500 -1.015 0.000 0.713 406 K HN 0.281 nan 8.250 nan 0.000 0.444 407 I N 1.415 121.826 120.570 -0.265 0.000 2.226 407 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 407 I C 2.250 178.248 176.117 -0.198 0.000 1.100 407 I CA 1.455 62.599 61.300 -0.261 0.000 1.374 407 I CB -1.017 36.641 38.000 -0.569 0.000 1.057 407 I HN 0.202 nan 8.210 nan 0.000 0.413 408 L N 0.056 121.178 121.223 -0.168 0.000 1.994 408 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 408 L C 2.586 179.417 176.870 -0.064 0.000 1.071 408 L CA 1.724 56.487 54.840 -0.128 0.000 0.745 408 L CB -1.271 40.721 42.059 -0.112 0.000 0.892 408 L HN 0.197 nan 8.230 nan 0.000 0.431 409 T N 0.152 114.718 114.554 0.020 0.000 2.737 409 T HA -0.253 4.095 4.350 -0.002 0.000 0.269 409 T C 1.959 176.790 174.700 0.218 0.000 1.040 409 T CA 1.522 63.743 62.100 0.201 0.000 1.142 409 T CB -0.278 68.783 68.868 0.321 0.000 0.861 409 T HN 0.484 nan 8.240 nan 0.000 0.456 410 A N 1.411 124.354 122.820 0.205 0.000 1.858 410 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 410 A C 2.345 179.993 177.584 0.107 0.000 1.190 410 A CA 1.677 53.862 52.037 0.246 0.000 0.617 410 A CB -0.691 18.465 19.000 0.260 0.000 0.827 410 A HN 0.493 nan 8.150 nan 0.000 0.443 411 M N -0.548 119.062 119.600 0.017 0.000 2.108 411 M HA -0.127 4.352 4.480 -0.002 0.000 0.261 411 M C 2.044 178.333 176.300 -0.019 0.000 1.066 411 M CA 1.580 56.865 55.300 -0.026 0.000 1.107 411 M CB -0.644 31.905 32.600 -0.085 0.000 1.356 411 M HN 0.384 nan 8.290 nan 0.000 0.406 412 I N -0.121 120.435 120.570 -0.024 0.000 2.315 412 I HA -0.156 4.013 4.170 -0.002 0.000 0.248 412 I C 2.605 178.740 176.117 0.030 0.000 1.117 412 I CA 1.337 62.618 61.300 -0.031 0.000 1.404 412 I CB -0.887 37.058 38.000 -0.090 0.000 1.071 412 I HN 0.369 nan 8.210 nan 0.000 0.419 413 G N 0.824 109.672 108.800 0.080 0.000 2.408 413 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.215 413 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.215 413 G C 1.709 176.647 174.900 0.064 0.000 1.156 413 G CA 0.165 45.320 45.100 0.092 0.000 0.793 413 G HN 0.234 nan 8.290 nan 0.000 0.535 414 L N 0.408 121.666 121.223 0.058 0.000 2.141 414 L HA -0.049 4.290 4.340 -0.002 0.000 0.209 414 L C 2.638 179.519 176.870 0.018 0.000 1.094 414 L CA 0.891 55.755 54.840 0.039 0.000 0.763 414 L CB -0.333 41.746 42.059 0.033 0.000 0.908 414 L HN 0.319 nan 8.230 nan 0.000 0.437 415 N N 0.311 119.016 118.700 0.008 0.000 2.135 415 N HA -0.167 4.572 4.740 -0.002 0.000 0.186 415 N C 1.275 176.786 175.510 0.003 0.000 1.027 415 N CA 0.912 53.959 53.050 -0.005 0.000 0.849 415 N CB 0.104 38.578 38.487 -0.022 0.000 1.002 415 N HN 0.353 nan 8.380 nan 0.000 0.425 416 N N 1.350 120.058 118.700 0.013 0.000 2.515 416 N HA -0.017 4.721 4.740 -0.002 0.000 0.191 416 N C -0.187 175.334 175.510 0.019 0.000 1.182 416 N CA 0.353 53.414 53.050 0.018 0.000 0.879 416 N CB 0.209 38.715 38.487 0.031 0.000 0.984 416 N HN 0.283 nan 8.380 nan 0.000 0.453 417 K N -1.159 119.252 120.400 0.018 0.000 3.104 417 K HA -0.185 4.134 4.320 -0.002 0.000 0.285 417 K C 0.760 177.370 176.600 0.016 0.000 1.136 417 K CA 1.294 57.590 56.287 0.015 0.000 0.842 417 K CB -1.912 30.593 32.500 0.008 0.000 1.217 417 K HN 0.390 nan 8.250 nan 0.000 0.467 418 T N -1.626 112.944 114.554 0.027 0.000 3.169 418 T HA 0.323 4.672 4.350 -0.002 0.000 0.250 418 T C 0.209 174.927 174.700 0.029 0.000 1.111 418 T CA -0.154 61.962 62.100 0.027 0.000 1.010 418 T CB 0.183 69.076 68.868 0.042 0.000 0.984 418 T HN 0.181 nan 8.240 nan 0.000 0.537 419 L N 1.822 123.068 121.223 0.037 0.000 2.513 419 L HA 0.679 5.018 4.340 -0.002 0.000 0.261 419 L C -2.055 174.844 176.870 0.048 0.000 0.945 419 L CA -0.358 54.514 54.840 0.054 0.000 0.848 419 L CB 2.339 44.453 42.059 0.091 0.000 1.334 419 L HN 0.371 nan 8.230 nan 0.000 0.407 420 D N 0.848 121.276 120.400 0.047 0.000 2.921 420 D HA 0.287 4.926 4.640 -0.002 0.000 0.329 420 D C -0.272 176.051 176.300 0.039 0.000 1.293 420 D CA 0.024 54.045 54.000 0.034 0.000 0.964 420 D CB 0.374 41.182 40.800 0.013 0.000 1.435 420 D HN 0.481 nan 8.370 nan 0.000 0.548 421 D N -0.714 119.700 120.400 0.022 0.000 2.363 421 D HA -0.057 4.582 4.640 -0.002 0.000 0.226 421 D C 0.564 176.869 176.300 0.009 0.000 1.020 421 D CA 0.504 54.514 54.000 0.016 0.000 0.892 421 D CB 0.120 40.925 40.800 0.007 0.000 0.900 421 D HN 0.399 nan 8.370 nan 0.000 0.531 422 K N -0.337 120.066 120.400 0.005 0.000 2.391 422 K HA 0.096 4.415 4.320 -0.002 0.000 0.197 422 K C 0.529 177.118 176.600 -0.017 0.000 1.087 422 K CA -0.057 56.225 56.287 -0.010 0.000 1.012 422 K CB 0.649 33.138 32.500 -0.019 0.000 0.925 422 K HN -0.048 nan 8.250 nan 0.000 0.547 423 T N 2.073 116.624 114.554 -0.006 0.000 2.908 423 T HA 0.077 4.426 4.350 -0.002 0.000 0.325 423 T C 0.136 174.839 174.700 0.006 0.000 1.092 423 T CA 0.334 62.410 62.100 -0.039 0.000 1.125 423 T CB 0.527 69.404 68.868 0.014 0.000 1.016 423 T HN 0.338 nan 8.240 nan 0.000 0.550 424 S N 0.926 116.545 115.700 -0.135 0.000 2.578 424 S HA 0.519 4.988 4.470 -0.002 0.000 0.285 424 S C -1.969 172.485 174.600 -0.243 0.000 1.126 424 S CA -1.141 57.053 58.200 -0.010 0.000 0.878 424 S CB 0.632 63.831 63.200 -0.001 0.000 1.091 424 S HN 0.545 nan 8.310 nan 0.000 0.450 425 Y N 0.831 121.133 120.300 0.004 0.000 2.462 425 Y HA 0.548 5.096 4.550 -0.002 0.000 0.346 425 Y C 0.239 176.118 175.900 -0.036 0.000 0.976 425 Y CA -0.979 57.077 58.100 -0.074 0.000 1.044 425 Y CB 1.745 40.080 38.460 -0.208 0.000 1.230 425 Y HN 0.621 nan 8.280 nan 0.000 0.455 426 K N 4.233 124.698 120.400 0.108 0.000 2.349 426 K HA 0.486 4.805 4.320 -0.002 0.000 0.289 426 K C -1.007 175.635 176.600 0.070 0.000 1.064 426 K CA 0.220 56.550 56.287 0.071 0.000 0.947 426 K CB 0.294 32.827 32.500 0.055 0.000 1.007 426 K HN 0.537 nan 8.250 nan 0.000 0.478 427 I N 2.509 123.107 120.570 0.048 0.000 2.619 427 I HA 0.282 4.451 4.170 -0.002 0.000 0.292 427 I C -1.237 174.899 176.117 0.031 0.000 1.100 427 I CA -0.995 60.320 61.300 0.026 0.000 1.043 427 I CB 2.324 40.310 38.000 -0.022 0.000 1.239 427 I HN 0.655 nan 8.210 nan 0.000 0.420 428 D N 3.471 123.897 120.400 0.044 0.000 2.769 428 D HA 0.702 5.340 4.640 -0.002 0.000 0.219 428 D C -0.301 176.020 176.300 0.034 0.000 1.245 428 D CA -0.254 53.764 54.000 0.029 0.000 0.801 428 D CB 1.742 42.556 40.800 0.023 0.000 1.598 428 D HN 0.999 nan 8.370 nan 0.000 0.485 429 G N 1.024 109.833 108.800 0.015 0.000 2.447 429 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.220 429 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.220 429 G C -0.127 174.777 174.900 0.006 0.000 1.261 429 G CA -0.160 44.947 45.100 0.010 0.000 1.000 429 G HN 0.612 nan 8.290 nan 0.000 0.515 430 K N -0.207 120.194 120.400 0.002 0.000 2.306 430 K HA 0.334 4.653 4.320 -0.002 0.000 0.200 430 K C 1.520 178.129 176.600 0.014 0.000 1.083 430 K CA 0.693 56.977 56.287 -0.005 0.000 0.959 430 K CB 0.502 32.989 32.500 -0.021 0.000 0.994 430 K HN 0.788 nan 8.250 nan 0.000 0.492 431 G N 0.110 108.924 108.800 0.023 0.000 2.552 431 G HA2 0.428 4.387 3.960 -0.002 0.000 0.318 431 G HA3 0.428 4.387 3.960 -0.002 0.000 0.318 431 G C -1.782 173.202 174.900 0.140 0.000 1.240 431 G CA -0.377 44.746 45.100 0.040 0.000 1.002 431 G HN 0.262 nan 8.290 nan 0.000 0.493 432 W N -0.541 120.686 121.300 -0.122 0.000 3.173 432 W HA 0.511 5.169 4.660 -0.002 0.000 0.313 432 W C -1.560 174.846 176.519 -0.188 0.000 1.228 432 W CA -0.691 56.570 57.345 -0.141 0.000 1.185 432 W CB 1.063 30.444 29.460 -0.131 0.000 1.390 432 W HN 0.862 nan 8.180 nan 0.000 0.568 433 Q N 3.658 122.635 119.800 -1.372 0.000 2.479 433 Q HA 0.273 4.612 4.340 -0.002 0.000 0.276 433 Q C -0.279 174.288 176.000 -2.389 0.000 0.989 433 Q CA -0.925 53.928 55.803 -1.583 0.000 0.864 433 Q CB 2.359 30.645 28.738 -0.753 0.000 1.444 433 Q HN 0.608 nan 8.270 nan 0.000 0.388 434 K N 0.540 119.505 120.400 -2.392 0.000 2.009 434 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 434 K C -0.306 175.746 176.600 -0.914 0.000 1.049 434 K CA 2.720 58.176 56.287 -1.385 0.000 0.929 434 K CB 0.123 32.103 32.500 -0.866 0.000 0.714 434 K HN 0.836 nan 8.250 nan 0.000 0.440 435 D N -3.319 116.560 120.400 -0.869 0.000 2.779 435 D HA 0.028 4.666 4.640 -0.002 0.000 0.331 435 D C -0.287 175.826 176.300 -0.312 0.000 1.331 435 D CA -0.814 52.910 54.000 -0.460 0.000 0.866 435 D CB 0.474 41.119 40.800 -0.258 0.000 1.409 435 D HN -0.143 nan 8.370 nan 0.000 0.486 436 K N -0.313 119.992 120.400 -0.158 0.000 2.519 436 K HA -0.086 4.233 4.320 -0.002 0.000 0.196 436 K C 1.314 177.935 176.600 0.036 0.000 1.041 436 K CA 1.241 57.492 56.287 -0.060 0.000 0.954 436 K CB -0.210 32.261 32.500 -0.047 0.000 0.774 436 K HN 0.432 nan 8.250 nan 0.000 0.480 437 S N -0.582 115.164 115.700 0.077 0.000 2.447 437 S HA -0.119 4.350 4.470 -0.002 0.000 0.233 437 S C 0.998 175.782 174.600 0.306 0.000 1.006 437 S CA 0.214 58.518 58.200 0.174 0.000 0.957 437 S CB -0.408 62.910 63.200 0.195 0.000 0.773 437 S HN 0.377 nan 8.310 nan 0.000 0.507 438 W N 3.407 124.700 121.300 -0.011 0.000 3.391 438 W HA 0.490 5.148 4.660 -0.002 0.000 0.275 438 W C 1.764 178.316 176.519 0.056 0.000 1.318 438 W CA -0.551 56.816 57.345 0.037 0.000 1.665 438 W CB -1.436 28.052 29.460 0.047 0.000 1.078 438 W HN 0.598 nan 8.180 nan 0.000 0.732 439 G N 1.120 110.049 108.800 0.215 0.000 2.611 439 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.301 439 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.301 439 G C 1.196 176.177 174.900 0.136 0.000 1.233 439 G CA 0.584 45.766 45.100 0.137 0.000 0.993 439 G HN 0.493 nan 8.290 nan 0.000 0.553 440 G N -0.961 107.918 108.800 0.132 0.000 3.042 440 G HA2 0.386 4.345 3.960 -0.002 0.000 0.212 440 G HA3 0.386 4.345 3.960 -0.002 0.000 0.212 440 G C 0.526 175.514 174.900 0.147 0.000 1.166 440 G CA 0.827 45.990 45.100 0.106 0.000 0.767 440 G HN 0.828 nan 8.290 nan 0.000 0.546 441 Y N 2.313 122.684 120.300 0.118 0.000 2.425 441 Y HA 0.356 4.905 4.550 -0.002 0.000 0.331 441 Y C -0.224 175.825 175.900 0.248 0.000 1.157 441 Y CA -0.678 57.514 58.100 0.154 0.000 1.372 441 Y CB 0.437 38.968 38.460 0.119 0.000 1.253 441 Y HN -0.016 nan 8.280 nan 0.000 0.536 442 N N 3.841 122.071 118.700 -0.782 0.000 2.242 442 N HA 0.265 5.004 4.740 -0.002 0.000 0.292 442 N C -1.761 173.380 175.510 -0.615 0.000 1.125 442 N CA -0.686 52.087 53.050 -0.462 0.000 0.783 442 N CB 2.352 40.724 38.487 -0.191 0.000 1.558 442 N HN 0.346 nan 8.380 nan 0.000 0.472 443 V N 1.861 121.727 119.914 -0.079 0.000 2.370 443 V HA 0.140 4.259 4.120 -0.002 0.000 0.257 443 V C 0.748 176.849 176.094 0.011 0.000 1.064 443 V CA -0.213 62.139 62.300 0.088 0.000 0.975 443 V CB -0.010 32.007 31.823 0.323 0.000 1.067 443 V HN 0.752 nan 8.190 nan 0.000 0.485 444 T N 3.993 118.534 114.554 -0.022 0.000 2.909 444 T HA 0.672 5.021 4.350 -0.002 0.000 0.286 444 T C -0.130 174.546 174.700 -0.040 0.000 1.002 444 T CA -0.906 61.186 62.100 -0.014 0.000 1.074 444 T CB 1.315 70.189 68.868 0.011 0.000 0.984 444 T HN 0.774 nan 8.240 nan 0.000 0.495 445 R N 1.566 122.054 120.500 -0.021 0.000 2.828 445 R HA 0.488 4.827 4.340 -0.002 0.000 0.264 445 R C 0.018 176.361 176.300 0.072 0.000 1.022 445 R CA -1.092 55.009 56.100 0.002 0.000 1.021 445 R CB 0.751 31.042 30.300 -0.015 0.000 1.163 445 R HN 0.648 nan 8.270 nan 0.000 0.494 446 Y N 0.620 120.923 120.300 0.004 0.000 2.190 446 Y HA 0.144 4.693 4.550 -0.002 0.000 0.290 446 Y C 0.341 176.252 175.900 0.018 0.000 1.115 446 Y CA 0.992 59.107 58.100 0.025 0.000 1.107 446 Y CB 0.383 38.874 38.460 0.050 0.000 1.033 446 Y HN 0.734 nan 8.280 nan 0.000 0.502 447 E N 1.379 121.748 120.200 0.281 0.000 2.089 447 E HA 0.332 4.681 4.350 -0.002 0.000 0.284 447 E C -1.335 175.291 176.600 0.043 0.000 1.023 447 E CA -0.435 56.052 56.400 0.145 0.000 0.819 447 E CB 0.742 30.564 29.700 0.203 0.000 1.076 447 E HN 0.086 nan 8.360 nan 0.000 0.396 448 V N 6.093 126.001 119.914 -0.011 0.000 2.389 448 V HA 0.126 4.245 4.120 -0.002 0.000 0.264 448 V C -0.035 176.053 176.094 -0.009 0.000 1.049 448 V CA -0.478 61.813 62.300 -0.015 0.000 0.932 448 V CB 0.673 32.477 31.823 -0.032 0.000 1.011 448 V HN 0.524 nan 8.190 nan 0.000 0.475 449 V N 2.537 122.448 119.914 -0.006 0.000 2.340 449 V HA 0.554 4.672 4.120 -0.002 0.000 0.277 449 V C -0.071 176.020 176.094 -0.006 0.000 1.017 449 V CA -1.097 61.198 62.300 -0.009 0.000 0.820 449 V CB 0.883 32.698 31.823 -0.014 0.000 1.028 449 V HN 0.671 nan 8.190 nan 0.000 0.436 450 N N 3.286 121.984 118.700 -0.004 0.000 2.479 450 N HA 0.662 5.401 4.740 -0.002 0.000 0.257 450 N C 0.725 176.237 175.510 0.003 0.000 1.232 450 N CA 1.233 54.285 53.050 0.002 0.000 0.920 450 N CB 1.621 40.109 38.487 0.002 0.000 1.105 450 N HN 1.369 nan 8.380 nan 0.000 0.444 451 G N 1.150 109.956 108.800 0.010 0.000 2.297 451 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.209 451 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.209 451 G C -1.341 173.571 174.900 0.020 0.000 1.267 451 G CA -0.837 44.269 45.100 0.010 0.000 1.127 451 G HN 0.532 nan 8.290 nan 0.000 0.498 452 N N 1.431 120.140 118.700 0.015 0.000 2.437 452 N HA 0.418 5.156 4.740 -0.002 0.000 0.243 452 N C -0.185 175.345 175.510 0.033 0.000 1.041 452 N CA -0.206 52.861 53.050 0.027 0.000 0.940 452 N CB 1.029 39.520 38.487 0.007 0.000 1.133 452 N HN 0.414 nan 8.380 nan 0.000 0.506 453 I N 2.463 123.080 120.570 0.078 0.000 2.325 453 I HA 0.129 4.298 4.170 -0.002 0.000 0.291 453 I C 0.704 176.881 176.117 0.099 0.000 1.019 453 I CA -0.759 60.568 61.300 0.045 0.000 1.302 453 I CB 0.478 38.507 38.000 0.048 0.000 1.401 453 I HN 0.466 nan 8.210 nan 0.000 0.485 454 D N 4.933 125.290 120.400 -0.071 0.000 2.529 454 D HA 0.218 4.857 4.640 -0.002 0.000 0.273 454 D C 1.009 176.997 176.300 -0.520 0.000 1.197 454 D CA -0.701 53.261 54.000 -0.062 0.000 1.070 454 D CB 0.891 41.667 40.800 -0.040 0.000 1.134 454 D HN 0.215 nan 8.370 nan 0.000 0.590 455 L N -0.152 120.879 121.223 -0.320 0.000 2.017 455 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 455 L C 1.879 178.562 176.870 -0.312 0.000 1.073 455 L CA 1.854 56.429 54.840 -0.440 0.000 0.745 455 L CB -0.768 41.281 42.059 -0.017 0.000 0.894 455 L HN 0.422 nan 8.230 nan 0.000 0.432 456 K N -0.939 119.362 120.400 -0.165 0.000 2.152 456 K HA -0.245 4.074 4.320 -0.002 0.000 0.206 456 K C 2.131 178.653 176.600 -0.129 0.000 1.048 456 K CA 1.568 57.794 56.287 -0.102 0.000 0.933 456 K CB -0.176 32.285 32.500 -0.064 0.000 0.721 456 K HN 0.349 nan 8.250 nan 0.000 0.447 457 Q N 0.871 120.554 119.800 -0.196 0.000 2.137 457 Q HA -0.004 4.335 4.340 -0.002 0.000 0.198 457 Q C 1.813 177.688 176.000 -0.210 0.000 0.960 457 Q CA 1.621 57.319 55.803 -0.175 0.000 0.847 457 Q CB -0.155 28.483 28.738 -0.167 0.000 0.915 457 Q HN 0.261 nan 8.270 nan 0.000 0.448 458 A N -0.059 122.508 122.820 -0.422 0.000 2.015 458 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 458 A C 2.017 179.632 177.584 0.052 0.000 1.163 458 A CA 1.100 52.915 52.037 -0.369 0.000 0.646 458 A CB -0.509 17.754 19.000 -1.229 0.000 0.806 458 A HN 0.470 nan 8.150 nan 0.000 0.448 459 I N -1.115 119.473 120.570 0.032 0.000 2.333 459 I HA -0.159 4.010 4.170 -0.002 0.000 0.246 459 I C 2.476 178.615 176.117 0.037 0.000 1.106 459 I CA 1.358 62.720 61.300 0.103 0.000 1.411 459 I CB -0.227 37.817 38.000 0.074 0.000 1.082 459 I HN 0.491 nan 8.210 nan 0.000 0.420 460 E N 1.190 121.385 120.200 -0.007 0.000 2.038 460 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 460 E C 1.935 178.524 176.600 -0.018 0.000 1.000 460 E CA 1.984 58.374 56.400 -0.018 0.000 0.803 460 E CB 0.076 29.753 29.700 -0.039 0.000 0.750 460 E HN 0.456 nan 8.360 nan 0.000 0.448 461 S N -0.569 115.124 115.700 -0.011 0.000 2.577 461 S HA 0.120 4.589 4.470 -0.002 0.000 0.219 461 S C 0.558 175.191 174.600 0.055 0.000 0.962 461 S CA 0.309 58.516 58.200 0.011 0.000 0.921 461 S CB 0.555 63.761 63.200 0.011 0.000 0.789 461 S HN 0.185 nan 8.310 nan 0.000 0.497 462 S N 1.356 117.100 115.700 0.073 0.000 3.484 462 S HA -0.206 4.263 4.470 -0.002 0.000 0.384 462 S C -0.502 174.180 174.600 0.137 0.000 0.932 462 S CA 0.447 58.716 58.200 0.114 0.000 1.293 462 S CB -2.013 61.239 63.200 0.086 0.000 0.919 462 S HN 0.800 nan 8.310 nan 0.000 0.540 463 D N 1.618 122.115 120.400 0.162 0.000 2.344 463 D HA 0.302 4.941 4.640 -0.002 0.000 0.253 463 D C 1.437 177.837 176.300 0.166 0.000 1.255 463 D CA -0.328 53.741 54.000 0.115 0.000 0.894 463 D CB 0.432 41.258 40.800 0.044 0.000 1.067 463 D HN 0.396 nan 8.370 nan 0.000 0.492 464 N N 3.381 122.070 118.700 -0.018 0.000 2.084 464 N HA -0.147 4.592 4.740 -0.002 0.000 0.190 464 N C 1.656 177.014 175.510 -0.254 0.000 1.030 464 N CA 0.879 53.755 53.050 -0.290 0.000 0.849 464 N CB -0.060 37.907 38.487 -0.866 0.000 1.012 464 N HN 0.546 nan 8.380 nan 0.000 0.423 465 I N 0.274 120.705 120.570 -0.232 0.000 2.163 465 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 465 I C 2.133 178.012 176.117 -0.396 0.000 1.085 465 I CA 0.988 62.096 61.300 -0.321 0.000 1.347 465 I CB -0.369 37.433 38.000 -0.330 0.000 1.044 465 I HN -0.012 nan 8.210 nan 0.000 0.408 466 F N 1.662 121.367 119.950 -0.408 0.000 2.043 466 F HA -0.323 4.203 4.527 -0.002 0.000 0.297 466 F C 2.172 177.620 175.800 -0.587 0.000 1.118 466 F CA 1.959 59.627 58.000 -0.552 0.000 1.202 466 F CB -0.499 38.205 39.000 -0.494 0.000 0.965 466 F HN -0.119 nan 8.300 nan 0.000 0.482 467 F N 0.264 120.236 119.950 0.037 0.000 2.206 467 F HA -0.021 4.505 4.527 -0.002 0.000 0.298 467 F C 2.553 178.301 175.800 -0.087 0.000 1.090 467 F CA 0.914 58.921 58.000 0.011 0.000 1.323 467 F CB -1.241 37.877 39.000 0.197 0.000 1.028 467 F HN 0.075 nan 8.300 nan 0.000 0.492 468 A N 0.327 123.214 122.820 0.111 0.000 2.024 468 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 468 A C 2.257 179.775 177.584 -0.109 0.000 1.164 468 A CA 1.597 53.710 52.037 0.127 0.000 0.643 468 A CB -0.554 18.557 19.000 0.185 0.000 0.806 468 A HN 0.349 nan 8.150 nan 0.000 0.451 469 R N -1.162 119.071 120.500 -0.445 0.000 2.100 469 R HA 0.045 4.384 4.340 -0.002 0.000 0.220 469 R C 1.909 177.927 176.300 -0.469 0.000 1.091 469 R CA 1.006 56.739 56.100 -0.611 0.000 0.986 469 R CB -0.356 29.223 30.300 -1.201 0.000 0.888 469 R HN 0.364 nan 8.270 nan 0.000 0.444 470 V N 1.357 120.967 119.914 -0.507 0.000 2.469 470 V HA -0.246 3.873 4.120 -0.002 0.000 0.251 470 V C 2.367 178.441 176.094 -0.033 0.000 1.064 470 V CA 2.010 64.165 62.300 -0.242 0.000 1.066 470 V CB -0.549 31.172 31.823 -0.170 0.000 0.667 470 V HN 0.376 nan 8.190 nan 0.000 0.461 471 A N -0.335 122.463 122.820 -0.036 0.000 1.897 471 A HA -0.052 4.267 4.320 -0.002 0.000 0.215 471 A C 2.158 179.717 177.584 -0.043 0.000 1.181 471 A CA 1.317 53.319 52.037 -0.059 0.000 0.620 471 A CB -0.395 18.463 19.000 -0.236 0.000 0.821 471 A HN 0.490 nan 8.150 nan 0.000 0.443 472 L N -0.724 120.487 121.223 -0.019 0.000 2.141 472 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 472 L C 2.583 179.487 176.870 0.057 0.000 1.094 472 L CA 1.573 56.444 54.840 0.051 0.000 0.763 472 L CB -0.416 41.715 42.059 0.120 0.000 0.908 472 L HN 0.487 nan 8.230 nan 0.000 0.437 473 E N 1.043 121.266 120.200 0.038 0.000 2.031 473 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 473 E C 2.191 178.833 176.600 0.069 0.000 0.994 473 E CA 1.423 57.861 56.400 0.064 0.000 0.800 473 E CB -0.278 29.468 29.700 0.076 0.000 0.752 473 E HN 0.345 nan 8.360 nan 0.000 0.447 474 L N -0.332 120.940 121.223 0.082 0.000 2.083 474 L HA 0.021 4.359 4.340 -0.002 0.000 0.209 474 L C 1.263 178.197 176.870 0.106 0.000 1.083 474 L CA 0.670 55.576 54.840 0.109 0.000 0.752 474 L CB -0.850 41.318 42.059 0.181 0.000 0.899 474 L HN 0.424 nan 8.230 nan 0.000 0.433 475 G N -0.968 107.887 108.800 0.091 0.000 2.733 475 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.686 475 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.686 475 G C 0.679 175.643 174.900 0.105 0.000 1.373 475 G CA -0.045 45.104 45.100 0.081 0.000 0.838 475 G HN 0.295 nan 8.290 nan 0.000 0.588 476 S N 0.210 115.958 115.700 0.081 0.000 2.399 476 S HA -0.151 4.318 4.470 -0.002 0.000 0.231 476 S C 2.099 176.775 174.600 0.127 0.000 1.022 476 S CA 1.995 60.256 58.200 0.102 0.000 0.983 476 S CB -0.154 63.082 63.200 0.059 0.000 0.803 476 S HN 1.042 nan 8.310 nan 0.000 0.480 477 K N 1.466 121.922 120.400 0.093 0.000 2.002 477 K HA -0.092 4.226 4.320 -0.002 0.000 0.209 477 K C 2.129 178.779 176.600 0.083 0.000 1.048 477 K CA 1.438 57.770 56.287 0.076 0.000 0.930 477 K CB -0.196 32.337 32.500 0.055 0.000 0.714 477 K HN 0.413 nan 8.250 nan 0.000 0.438 478 K N -0.472 119.986 120.400 0.097 0.000 2.155 478 K HA -0.101 4.218 4.320 -0.002 0.000 0.203 478 K C 2.038 178.702 176.600 0.106 0.000 1.052 478 K CA 0.930 57.268 56.287 0.085 0.000 0.948 478 K CB -0.170 32.380 32.500 0.083 0.000 0.728 478 K HN 0.120 nan 8.250 nan 0.000 0.448 479 F N 2.719 122.679 119.950 0.016 0.000 2.113 479 F HA -0.133 4.393 4.527 -0.002 0.000 0.297 479 F C 2.281 178.084 175.800 0.006 0.000 1.103 479 F CA 1.440 59.449 58.000 0.014 0.000 1.248 479 F CB 0.090 39.102 39.000 0.021 0.000 0.999 479 F HN 0.003 nan 8.300 nan 0.000 0.475 480 E N 0.243 120.520 120.200 0.130 0.000 2.051 480 E HA -0.271 4.077 4.350 -0.002 0.000 0.192 480 E C 2.291 178.861 176.600 -0.051 0.000 0.991 480 E CA 1.259 57.679 56.400 0.033 0.000 0.799 480 E CB -0.242 29.505 29.700 0.078 0.000 0.748 480 E HN 0.351 nan 8.360 nan 0.000 0.449 481 K N 0.076 120.461 120.400 -0.025 0.000 2.097 481 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 481 K C 2.104 178.650 176.600 -0.089 0.000 1.049 481 K CA 1.337 57.599 56.287 -0.040 0.000 0.933 481 K CB -0.253 32.238 32.500 -0.015 0.000 0.717 481 K HN 0.121 nan 8.250 nan 0.000 0.442 482 G N 1.179 109.901 108.800 -0.131 0.000 2.418 482 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.217 482 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.217 482 G C 1.453 176.207 174.900 -0.244 0.000 1.158 482 G CA 0.571 45.562 45.100 -0.182 0.000 0.771 482 G HN 0.155 nan 8.290 nan 0.000 0.545 483 M N 0.495 119.896 119.600 -0.331 0.000 2.099 483 M HA 0.019 4.498 4.480 -0.002 0.000 0.262 483 M C 2.357 178.552 176.300 -0.176 0.000 1.067 483 M CA 1.294 56.417 55.300 -0.295 0.000 1.124 483 M CB -0.925 31.485 32.600 -0.318 0.000 1.353 483 M HN 0.293 nan 8.290 nan 0.000 0.410 484 K N 0.652 120.975 120.400 -0.129 0.000 2.097 484 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 484 K C 2.033 178.571 176.600 -0.103 0.000 1.049 484 K CA 1.366 57.603 56.287 -0.083 0.000 0.933 484 K CB -0.046 32.426 32.500 -0.046 0.000 0.717 484 K HN 0.163 nan 8.250 nan 0.000 0.442 485 K N 0.653 120.983 120.400 -0.117 0.000 2.280 485 K HA -0.077 4.242 4.320 -0.002 0.000 0.202 485 K C 1.515 178.011 176.600 -0.173 0.000 1.047 485 K CA 0.887 57.101 56.287 -0.122 0.000 0.942 485 K CB 0.076 32.513 32.500 -0.105 0.000 0.739 485 K HN 0.207 nan 8.250 nan 0.000 0.457 486 L N -0.711 120.394 121.223 -0.197 0.000 2.592 486 L HA 0.170 4.509 4.340 -0.002 0.000 0.227 486 L C 1.135 177.796 176.870 -0.347 0.000 1.127 486 L CA 0.449 55.139 54.840 -0.250 0.000 0.884 486 L CB 0.366 42.297 42.059 -0.212 0.000 1.065 486 L HN 0.544 nan 8.230 nan 0.000 0.457 487 G N -0.256 108.364 108.800 -0.300 0.000 2.194 487 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.236 487 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.236 487 G C 0.298 175.156 174.900 -0.070 0.000 0.987 487 G CA -0.070 44.838 45.100 -0.319 0.000 0.635 487 G HN 0.065 nan 8.290 nan 0.000 0.520 488 V N 1.076 120.945 119.914 -0.076 0.000 2.479 488 V HA 0.492 4.611 4.120 -0.002 0.000 0.281 488 V C 1.717 177.828 176.094 0.029 0.000 1.031 488 V CA 1.638 63.935 62.300 -0.004 0.000 1.038 488 V CB 0.537 32.332 31.823 -0.047 0.000 0.981 488 V HN 1.919 nan 8.190 nan 0.000 0.478 489 G N 3.966 112.814 108.800 0.081 0.000 2.313 489 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.215 489 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.215 489 G C 0.142 175.108 174.900 0.110 0.000 1.023 489 G CA 0.035 45.184 45.100 0.081 0.000 0.626 489 G HN 0.625 nan 8.290 nan 0.000 0.503 490 E N 1.171 121.459 120.200 0.147 0.000 2.369 490 E HA 0.416 4.765 4.350 -0.002 0.000 0.255 490 E C -0.630 176.095 176.600 0.208 0.000 1.172 490 E CA -0.516 55.996 56.400 0.187 0.000 0.932 490 E CB 0.521 30.383 29.700 0.271 0.000 1.040 490 E HN 0.239 nan 8.360 nan 0.000 0.454 491 D N 0.743 121.237 120.400 0.156 0.000 2.382 491 D HA 0.142 4.781 4.640 -0.002 0.000 0.245 491 D C -0.244 176.085 176.300 0.048 0.000 1.120 491 D CA 0.073 54.126 54.000 0.089 0.000 0.890 491 D CB 0.586 41.405 40.800 0.032 0.000 1.201 491 D HN 0.230 nan 8.370 nan 0.000 0.433 492 I N 4.265 124.829 120.570 -0.010 0.000 2.322 492 I HA 0.103 4.272 4.170 -0.002 0.000 0.292 492 I C -1.536 174.382 176.117 -0.331 0.000 1.060 492 I CA -1.568 59.588 61.300 -0.239 0.000 1.309 492 I CB 0.908 38.902 38.000 -0.010 0.000 1.415 492 I HN 0.071 nan 8.210 nan 0.000 0.492 493 P HA 0.017 nan 4.420 nan 0.000 0.237 493 P C -0.055 177.095 177.300 -0.251 0.000 1.701 493 P CA 0.240 63.075 63.100 -0.441 0.000 0.955 493 P CB 0.156 31.482 31.700 -0.623 0.000 1.937 494 S N 1.204 116.862 115.700 -0.069 0.000 2.747 494 S HA 0.346 4.815 4.470 -0.002 0.000 0.300 494 S C 0.593 175.275 174.600 0.138 0.000 1.121 494 S CA -0.631 57.637 58.200 0.113 0.000 0.995 494 S CB 0.867 64.294 63.200 0.378 0.000 1.113 494 S HN 0.179 nan 8.310 nan 0.000 0.547 495 D N 0.297 120.836 120.400 0.232 0.000 2.427 495 D HA 0.177 4.816 4.640 -0.002 0.000 0.224 495 D C -0.453 176.039 176.300 0.321 0.000 1.157 495 D CA -0.008 54.137 54.000 0.241 0.000 0.828 495 D CB -0.385 40.565 40.800 0.250 0.000 0.974 495 D HN 0.359 nan 8.370 nan 0.000 0.498 496 Y N 0.209 120.561 120.300 0.087 0.000 2.581 496 Y HA 0.417 4.966 4.550 -0.002 0.000 0.337 496 Y C -2.880 172.882 175.900 -0.231 0.000 1.108 496 Y CA -2.185 55.866 58.100 -0.081 0.000 1.033 496 Y CB 2.264 40.673 38.460 -0.085 0.000 1.318 496 Y HN -0.248 nan 8.280 nan 0.000 0.459 497 P HA 0.296 nan 4.420 nan 0.000 0.287 497 P C -1.520 175.372 177.300 -0.680 0.000 1.294 497 P CA 0.377 63.069 63.100 -0.681 0.000 0.776 497 P CB 0.413 31.690 31.700 -0.706 0.000 0.889 498 F N 2.111 122.014 119.950 -0.080 0.000 2.529 498 F HA 0.330 4.856 4.527 -0.002 0.000 0.320 498 F C 0.428 176.217 175.800 -0.018 0.000 1.118 498 F CA -0.954 57.084 58.000 0.064 0.000 0.915 498 F CB 1.432 40.535 39.000 0.171 0.000 1.161 498 F HN 0.226 nan 8.300 nan 0.000 0.445 499 Y N 2.658 123.098 120.300 0.234 0.000 2.511 499 Y HA 0.047 4.596 4.550 -0.002 0.000 0.332 499 Y C 0.839 176.836 175.900 0.162 0.000 1.177 499 Y CA -0.188 58.000 58.100 0.146 0.000 1.422 499 Y CB 0.133 38.658 38.460 0.108 0.000 1.271 499 Y HN 0.459 nan 8.280 nan 0.000 0.550 500 N N 1.733 120.590 118.700 0.261 0.000 2.441 500 N HA 0.179 4.918 4.740 -0.002 0.000 0.251 500 N C -0.197 175.430 175.510 0.195 0.000 1.242 500 N CA -0.143 53.031 53.050 0.205 0.000 0.898 500 N CB 0.671 39.248 38.487 0.151 0.000 1.100 500 N HN 0.726 nan 8.380 nan 0.000 0.443 501 A N 1.737 124.657 122.820 0.166 0.000 2.511 501 A HA 0.021 4.340 4.320 -0.002 0.000 0.242 501 A C 0.353 177.998 177.584 0.101 0.000 1.069 501 A CA -0.110 52.004 52.037 0.129 0.000 0.763 501 A CB 0.127 19.189 19.000 0.103 0.000 1.001 501 A HN 0.474 nan 8.150 nan 0.000 0.498 502 Q N 2.203 122.055 119.800 0.086 0.000 2.810 502 Q HA 0.320 4.659 4.340 -0.002 0.000 0.236 502 Q C -0.403 175.628 176.000 0.052 0.000 1.278 502 Q CA 0.102 55.945 55.803 0.066 0.000 1.065 502 Q CB -0.073 28.698 28.738 0.056 0.000 1.364 502 Q HN 0.615 nan 8.270 nan 0.000 0.570 509 D N -0.686 119.704 120.400 -0.016 0.000 2.116 509 D HA 0.005 4.644 4.640 -0.002 0.000 0.347 509 D C 0.387 176.670 176.300 -0.028 0.000 1.045 509 D CA -0.082 53.913 54.000 -0.009 0.000 0.885 509 D CB 0.719 41.516 40.800 -0.006 0.000 1.654 509 D HN 0.318 nan 8.370 nan 0.000 0.533 510 N N 2.799 121.463 118.700 -0.060 0.000 2.399 510 N HA -0.021 4.718 4.740 -0.002 0.000 0.259 510 N C 0.988 176.421 175.510 -0.128 0.000 1.160 510 N CA 0.423 53.410 53.050 -0.105 0.000 0.946 510 N CB 1.096 39.501 38.487 -0.136 0.000 1.156 510 N HN 0.108 nan 8.380 nan 0.000 0.489 511 E N 3.104 123.246 120.200 -0.096 0.000 2.113 511 E HA -0.260 4.089 4.350 -0.002 0.000 0.210 511 E C 1.558 178.052 176.600 -0.177 0.000 1.040 511 E CA 1.773 58.152 56.400 -0.035 0.000 0.847 511 E CB 0.041 29.826 29.700 0.140 0.000 0.755 511 E HN 0.708 nan 8.360 nan 0.000 0.459 512 I N 0.921 121.168 120.570 -0.538 0.000 2.151 512 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 512 I C 2.636 178.576 176.117 -0.294 0.000 1.080 512 I CA 0.930 61.827 61.300 -0.673 0.000 1.339 512 I CB -0.333 37.167 38.000 -0.833 0.000 1.039 512 I HN 0.219 nan 8.210 nan 0.000 0.409 513 L N 0.619 121.688 121.223 -0.256 0.000 2.046 513 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 513 L C 2.551 179.322 176.870 -0.166 0.000 1.077 513 L CA 1.534 56.261 54.840 -0.188 0.000 0.747 513 L CB -0.181 41.786 42.059 -0.153 0.000 0.896 513 L HN 0.326 nan 8.230 nan 0.000 0.432 514 L N -0.496 120.633 121.223 -0.157 0.000 2.046 514 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 514 L C 2.668 179.417 176.870 -0.203 0.000 1.077 514 L CA 1.474 56.181 54.840 -0.222 0.000 0.747 514 L CB -0.410 41.556 42.059 -0.156 0.000 0.896 514 L HN 0.354 nan 8.230 nan 0.000 0.432 515 A N -0.083 122.725 122.820 -0.020 0.000 1.883 515 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 515 A C 1.814 179.494 177.584 0.160 0.000 1.186 515 A CA 2.070 54.207 52.037 0.167 0.000 0.624 515 A CB -0.675 18.599 19.000 0.456 0.000 0.822 515 A HN 0.488 nan 8.150 nan 0.000 0.444 516 D N -0.072 120.344 120.400 0.026 0.000 2.144 516 D HA -0.065 4.573 4.640 -0.002 0.000 0.200 516 D C 2.270 178.261 176.300 -0.516 0.000 0.978 516 D CA 1.463 55.272 54.000 -0.319 0.000 0.833 516 D CB -0.452 40.210 40.800 -0.230 0.000 0.961 516 D HN 0.384 nan 8.370 nan 0.000 0.470 517 S N 0.274 115.803 115.700 -0.286 0.000 2.383 517 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 517 S C 2.158 176.673 174.600 -0.143 0.000 1.030 517 S CA 1.161 59.231 58.200 -0.216 0.000 1.002 517 S CB -0.680 62.381 63.200 -0.232 0.000 0.829 517 S HN 0.432 nan 8.310 nan 0.000 0.467 518 G N 1.168 109.869 108.800 -0.165 0.000 2.469 518 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.220 518 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.220 518 G C 1.017 176.034 174.900 0.194 0.000 1.136 518 G CA 1.112 46.248 45.100 0.060 0.000 0.759 518 G HN 0.793 nan 8.290 nan 0.000 0.562 519 Y N -1.734 118.601 120.300 0.058 0.000 2.658 519 Y HA 0.508 5.057 4.550 -0.002 0.000 0.276 519 Y C 1.410 177.310 175.900 0.000 0.000 1.167 519 Y CA -0.742 57.371 58.100 0.021 0.000 1.230 519 Y CB -0.188 38.324 38.460 0.087 0.000 1.144 519 Y HN 0.213 nan 8.280 nan 0.000 0.529 520 G N 1.174 109.879 108.800 -0.157 0.000 2.153 520 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.252 520 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.252 520 G C 0.354 175.131 174.900 -0.205 0.000 0.994 520 G CA 0.615 45.628 45.100 -0.145 0.000 0.698 520 G HN 0.458 nan 8.290 nan 0.000 0.521 521 Q N 0.120 119.648 119.800 -0.453 0.000 2.206 521 Q HA 0.537 4.876 4.340 -0.002 0.000 0.265 521 Q C 1.435 177.273 176.000 -0.269 0.000 0.866 521 Q CA 0.900 56.499 55.803 -0.340 0.000 1.073 521 Q CB -0.012 28.476 28.738 -0.417 0.000 1.165 521 Q HN 0.589 nan 8.270 nan 0.000 0.465 522 G N -0.274 108.401 108.800 -0.209 0.000 3.434 522 G HA2 0.132 4.091 3.960 -0.002 0.000 0.192 522 G HA3 0.132 4.091 3.960 -0.002 0.000 0.192 522 G C 0.139 174.990 174.900 -0.082 0.000 1.704 522 G CA -0.230 44.782 45.100 -0.147 0.000 0.936 522 G HN 0.335 nan 8.290 nan 0.000 0.623 523 E N -0.339 119.831 120.200 -0.049 0.000 2.660 523 E HA 0.179 4.528 4.350 -0.002 0.000 0.216 523 E C -0.480 176.123 176.600 0.004 0.000 0.986 523 E CA -0.401 55.986 56.400 -0.022 0.000 1.037 523 E CB 0.685 30.372 29.700 -0.022 0.000 1.041 523 E HN 0.325 nan 8.360 nan 0.000 0.480 524 I N 1.346 121.922 120.570 0.009 0.000 2.618 524 I HA 0.041 4.210 4.170 -0.002 0.000 0.284 524 I C -0.088 176.048 176.117 0.032 0.000 1.146 524 I CA 0.426 61.744 61.300 0.030 0.000 1.425 524 I CB -0.055 37.967 38.000 0.036 0.000 1.383 524 I HN -0.069 nan 8.210 nan 0.000 0.562 525 L N 7.315 128.565 121.223 0.045 0.000 2.406 525 L HA 0.644 4.983 4.340 -0.002 0.000 0.272 525 L C -0.564 176.354 176.870 0.080 0.000 0.980 525 L CA -0.317 54.562 54.840 0.065 0.000 0.831 525 L CB 1.418 43.514 42.059 0.061 0.000 1.253 525 L HN 0.551 nan 8.230 nan 0.000 0.406 526 I N 2.282 122.910 120.570 0.097 0.000 2.828 526 I HA 0.344 4.513 4.170 -0.002 0.000 0.302 526 I C -0.386 175.835 176.117 0.174 0.000 1.101 526 I CA -0.749 60.617 61.300 0.110 0.000 1.031 526 I CB 2.529 40.558 38.000 0.049 0.000 1.231 526 I HN 0.579 nan 8.210 nan 0.000 0.427 527 N N 4.993 123.811 118.700 0.197 0.000 2.514 527 N HA 0.200 4.939 4.740 -0.002 0.000 0.277 527 N C -2.139 173.512 175.510 0.235 0.000 1.126 527 N CA -1.359 51.843 53.050 0.255 0.000 0.978 527 N CB 2.092 40.757 38.487 0.297 0.000 1.106 527 N HN 0.220 nan 8.380 nan 0.000 0.461 528 P HA -0.164 nan 4.420 nan 0.000 0.216 528 P C 1.447 178.843 177.300 0.159 0.000 1.154 528 P CA 0.970 64.269 63.100 0.331 0.000 0.865 528 P CB 0.323 32.231 31.700 0.345 0.000 0.789 529 V N -0.595 119.361 119.914 0.071 0.000 2.515 529 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 529 V C 2.656 178.711 176.094 -0.066 0.000 1.058 529 V CA 1.846 64.082 62.300 -0.107 0.000 1.064 529 V CB -1.150 30.367 31.823 -0.511 0.000 0.675 529 V HN 0.181 nan 8.190 nan 0.000 0.461 530 Q N -0.216 119.586 119.800 0.003 0.000 2.119 530 Q HA -0.157 4.182 4.340 -0.002 0.000 0.201 530 Q C 2.169 178.216 176.000 0.079 0.000 0.972 530 Q CA 1.750 57.612 55.803 0.098 0.000 0.847 530 Q CB -0.128 28.705 28.738 0.159 0.000 0.903 530 Q HN 0.645 nan 8.270 nan 0.000 0.433 531 I N 0.356 120.956 120.570 0.050 0.000 2.226 531 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 531 I C 2.079 178.226 176.117 0.051 0.000 1.100 531 I CA 0.965 62.278 61.300 0.021 0.000 1.374 531 I CB -0.231 37.696 38.000 -0.122 0.000 1.057 531 I HN 0.285 nan 8.210 nan 0.000 0.413 532 L N -0.089 121.135 121.223 0.001 0.000 2.201 532 L HA -0.155 4.183 4.340 -0.002 0.000 0.212 532 L C 2.622 179.535 176.870 0.072 0.000 1.105 532 L CA 0.869 55.715 54.840 0.009 0.000 0.775 532 L CB -0.424 41.631 42.059 -0.006 0.000 0.913 532 L HN 0.187 nan 8.230 nan 0.000 0.440 533 S N 0.044 115.789 115.700 0.076 0.000 2.383 533 S HA -0.085 4.384 4.470 -0.002 0.000 0.227 533 S C 1.921 176.558 174.600 0.062 0.000 1.026 533 S CA 1.116 59.377 58.200 0.102 0.000 0.981 533 S CB -0.105 63.220 63.200 0.208 0.000 0.818 533 S HN 0.317 nan 8.310 nan 0.000 0.472 534 I N -0.302 120.304 120.570 0.060 0.000 2.406 534 I HA -0.119 4.050 4.170 -0.002 0.000 0.249 534 I C 1.893 178.028 176.117 0.030 0.000 1.122 534 I CA 1.061 62.360 61.300 -0.001 0.000 1.431 534 I CB -0.302 37.684 38.000 -0.024 0.000 1.087 534 I HN 0.229 nan 8.210 nan 0.000 0.424 535 Y N 1.393 121.655 120.300 -0.063 0.000 2.224 535 Y HA -0.236 4.313 4.550 -0.002 0.000 0.289 535 Y C 2.985 178.839 175.900 -0.077 0.000 1.146 535 Y CA 1.510 59.580 58.100 -0.049 0.000 1.182 535 Y CB -0.707 37.739 38.460 -0.023 0.000 0.983 535 Y HN 0.239 nan 8.280 nan 0.000 0.524 536 S N -0.490 115.248 115.700 0.064 0.000 2.500 536 S HA -0.156 4.313 4.470 -0.002 0.000 0.239 536 S C 2.181 176.739 174.600 -0.071 0.000 0.989 536 S CA 0.603 58.770 58.200 -0.055 0.000 0.951 536 S CB -0.704 62.470 63.200 -0.044 0.000 0.759 536 S HN 0.368 nan 8.310 nan 0.000 0.523 537 A N 2.231 125.020 122.820 -0.051 0.000 1.972 537 A HA 0.097 4.416 4.320 -0.002 0.000 0.219 537 A C 2.155 179.702 177.584 -0.061 0.000 1.169 537 A CA 1.221 53.221 52.037 -0.061 0.000 0.635 537 A CB -0.829 18.124 19.000 -0.079 0.000 0.810 537 A HN 0.576 nan 8.150 nan 0.000 0.446 538 L N -0.913 120.273 121.223 -0.061 0.000 2.261 538 L HA -0.114 4.225 4.340 -0.002 0.000 0.216 538 L C 1.412 178.266 176.870 -0.027 0.000 1.114 538 L CA 0.989 55.813 54.840 -0.026 0.000 0.777 538 L CB -0.247 41.831 42.059 0.031 0.000 0.910 538 L HN 0.308 nan 8.230 nan 0.000 0.440 539 E N -0.879 119.265 120.200 -0.092 0.000 2.693 539 E HA 0.089 4.438 4.350 -0.002 0.000 0.214 539 E C -0.220 176.327 176.600 -0.088 0.000 0.990 539 E CA 0.094 56.435 56.400 -0.100 0.000 1.047 539 E CB 0.419 29.988 29.700 -0.219 0.000 1.039 539 E HN 0.208 nan 8.360 nan 0.000 0.475 540 N N 1.462 120.123 118.700 -0.065 0.000 2.588 540 N HA 0.047 4.786 4.740 -0.002 0.000 0.298 540 N C -0.711 174.782 175.510 -0.028 0.000 1.718 540 N CA -0.090 52.931 53.050 -0.048 0.000 0.888 540 N CB -0.155 38.304 38.487 -0.047 0.000 1.389 540 N HN -0.118 nan 8.380 nan 0.000 0.491 541 N N 0.703 119.389 118.700 -0.023 0.000 2.721 541 N HA -0.190 4.549 4.740 -0.002 0.000 0.249 541 N C 0.726 176.224 175.510 -0.021 0.000 1.072 541 N CA 1.304 54.345 53.050 -0.015 0.000 0.710 541 N CB -1.501 36.981 38.487 -0.008 0.000 0.993 541 N HN 0.672 nan 8.380 nan 0.000 0.547 542 G N -1.294 107.488 108.800 -0.030 0.000 2.155 542 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.257 542 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.257 542 G C 0.020 174.892 174.900 -0.047 0.000 0.983 542 G CA 0.557 45.633 45.100 -0.040 0.000 0.676 542 G HN 0.564 nan 8.290 nan 0.000 0.528 543 N N -0.371 118.307 118.700 -0.037 0.000 2.443 543 N HA 0.692 5.431 4.740 -0.002 0.000 0.293 543 N C -0.146 175.348 175.510 -0.027 0.000 1.159 543 N CA -0.471 52.560 53.050 -0.032 0.000 0.904 543 N CB 1.404 39.887 38.487 -0.007 0.000 1.214 543 N HN 0.167 nan 8.380 nan 0.000 0.513 544 I N 1.746 122.303 120.570 -0.021 0.000 2.390 544 I HA 0.219 4.388 4.170 -0.002 0.000 0.283 544 I C -0.321 175.886 176.117 0.150 0.000 1.016 544 I CA -0.680 60.631 61.300 0.019 0.000 1.151 544 I CB 0.998 38.935 38.000 -0.105 0.000 1.293 544 I HN 0.215 nan 8.210 nan 0.000 0.458 545 N N 3.754 122.550 118.700 0.160 0.000 2.503 545 N HA 0.423 5.162 4.740 -0.002 0.000 0.267 545 N C -0.010 175.676 175.510 0.293 0.000 1.214 545 N CA -0.158 53.011 53.050 0.199 0.000 0.959 545 N CB 1.129 39.708 38.487 0.153 0.000 1.142 545 N HN 0.687 nan 8.380 nan 0.000 0.455 546 A N 2.379 125.342 122.820 0.239 0.000 2.450 546 A HA 0.284 4.603 4.320 -0.002 0.000 0.255 546 A C -2.121 175.588 177.584 0.208 0.000 1.096 546 A CA -0.964 51.153 52.037 0.134 0.000 0.778 546 A CB -0.254 18.711 19.000 -0.058 0.000 1.031 546 A HN 0.501 nan 8.150 nan 0.000 0.494 547 P HA 0.290 nan 4.420 nan 0.000 0.280 547 P C -1.050 176.401 177.300 0.252 0.000 1.244 547 P CA 0.462 63.645 63.100 0.139 0.000 0.784 547 P CB 0.844 32.518 31.700 -0.042 0.000 0.913 548 H N 2.308 121.421 119.070 0.071 0.000 3.037 548 H HA 0.284 4.839 4.556 -0.002 0.000 0.355 548 H C -0.357 175.022 175.328 0.086 0.000 1.263 548 H CA -0.995 55.118 56.048 0.109 0.000 1.129 548 H CB 0.815 30.620 29.762 0.071 0.000 1.861 548 H HN 0.189 nan 8.280 nan 0.000 0.546 549 L N -0.623 120.666 121.223 0.111 0.000 2.766 549 L HA 0.441 4.780 4.340 -0.002 0.000 0.242 549 L C -0.150 176.733 176.870 0.021 0.000 1.136 549 L CA -0.011 54.827 54.840 -0.003 0.000 0.933 549 L CB -0.092 41.956 42.059 -0.018 0.000 1.241 549 L HN 0.313 nan 8.230 nan 0.000 0.522 550 L N 0.602 121.883 121.223 0.097 0.000 2.295 550 L HA 0.428 4.767 4.340 -0.002 0.000 0.285 550 L C 1.280 178.201 176.870 0.085 0.000 1.035 550 L CA -0.632 54.230 54.840 0.038 0.000 0.806 550 L CB 1.747 43.783 42.059 -0.037 0.000 1.214 550 L HN -0.066 nan 8.230 nan 0.000 0.426 551 K N 1.824 122.236 120.400 0.020 0.000 2.032 551 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 551 K C 1.098 177.721 176.600 0.038 0.000 1.048 551 K CA 1.907 58.210 56.287 0.027 0.000 0.927 551 K CB -0.068 32.426 32.500 -0.009 0.000 0.712 551 K HN 0.783 nan 8.250 nan 0.000 0.441 552 D N -1.241 119.159 120.400 -0.000 0.000 2.352 552 D HA -0.009 4.630 4.640 -0.002 0.000 0.236 552 D C -0.570 175.720 176.300 -0.016 0.000 1.148 552 D CA -0.020 53.973 54.000 -0.012 0.000 0.844 552 D CB -0.118 40.662 40.800 -0.034 0.000 0.933 552 D HN -0.150 nan 8.370 nan 0.000 0.507 553 T N 1.449 116.009 114.554 0.011 0.000 2.817 553 T HA 0.163 4.512 4.350 -0.002 0.000 0.293 553 T C 0.261 174.881 174.700 -0.132 0.000 0.964 553 T CA -0.822 61.250 62.100 -0.046 0.000 1.085 553 T CB 1.020 69.891 68.868 0.005 0.000 0.921 553 T HN -0.024 nan 8.240 nan 0.000 0.502 554 K N 3.698 124.013 120.400 -0.142 0.000 2.401 554 K HA 0.128 4.447 4.320 -0.002 0.000 0.278 554 K C 0.160 176.622 176.600 -0.230 0.000 1.018 554 K CA -0.360 55.848 56.287 -0.132 0.000 0.981 554 K CB 0.248 32.700 32.500 -0.080 0.000 0.933 554 K HN 0.447 nan 8.250 nan 0.000 0.477 555 N N 3.814 122.433 118.700 -0.136 0.000 2.421 555 N HA 0.005 4.744 4.740 -0.002 0.000 0.260 555 N C 0.110 175.595 175.510 -0.041 0.000 1.173 555 N CA 0.105 53.100 53.050 -0.093 0.000 0.960 555 N CB 0.479 38.998 38.487 0.054 0.000 1.273 555 N HN 0.458 nan 8.380 nan 0.000 0.497 556 K N -0.847 119.519 120.400 -0.057 0.000 2.185 556 K HA 0.532 4.851 4.320 -0.002 0.000 0.240 556 K C -0.537 176.096 176.600 0.056 0.000 0.983 556 K CA -0.832 55.453 56.287 -0.003 0.000 0.873 556 K CB 1.192 33.680 32.500 -0.020 0.000 1.118 556 K HN -0.127 nan 8.250 nan 0.000 0.441 557 V N 2.231 122.191 119.914 0.076 0.000 2.498 557 V HA 0.027 4.146 4.120 -0.002 0.000 0.279 557 V C -0.013 176.202 176.094 0.202 0.000 1.048 557 V CA -0.391 61.980 62.300 0.118 0.000 0.967 557 V CB 0.870 32.740 31.823 0.078 0.000 0.988 557 V HN 0.951 nan 8.190 nan 0.000 0.473 558 W N 4.806 126.109 121.300 0.005 0.000 2.728 558 W HA 0.318 4.977 4.660 -0.002 0.000 0.270 558 W C 0.363 176.883 176.519 0.002 0.000 1.150 558 W CA 0.274 57.623 57.345 0.007 0.000 1.518 558 W CB 0.452 29.920 29.460 0.014 0.000 1.069 558 W HN 0.266 nan 8.180 nan 0.000 0.590 559 K N 1.742 122.125 120.400 -0.029 0.000 2.378 559 K HA 0.342 4.661 4.320 -0.002 0.000 0.252 559 K C -1.012 175.537 176.600 -0.085 0.000 0.931 559 K CA -0.607 55.566 56.287 -0.190 0.000 0.794 559 K CB 2.251 34.490 32.500 -0.434 0.000 1.181 559 K HN -0.096 nan 8.250 nan 0.000 0.425 560 K N 1.837 122.196 120.400 -0.067 0.000 2.164 560 K HA 0.344 4.663 4.320 -0.002 0.000 0.258 560 K C -0.396 176.171 176.600 -0.055 0.000 0.951 560 K CA -0.851 55.411 56.287 -0.041 0.000 0.844 560 K CB 0.891 33.380 32.500 -0.018 0.000 1.099 560 K HN 0.500 nan 8.250 nan 0.000 0.435 561 N N 2.654 121.327 118.700 -0.045 0.000 2.652 561 N HA -0.201 4.537 4.740 -0.002 0.000 0.281 561 N C 0.435 175.908 175.510 -0.060 0.000 1.084 561 N CA 0.757 53.780 53.050 -0.045 0.000 0.775 561 N CB -0.954 37.514 38.487 -0.031 0.000 0.923 561 N HN 0.694 nan 8.380 nan 0.000 0.558 562 I N -2.461 118.063 120.570 -0.078 0.000 3.728 562 I HA 0.333 4.502 4.170 -0.002 0.000 0.307 562 I C 0.710 176.781 176.117 -0.076 0.000 1.276 562 I CA 0.423 61.667 61.300 -0.094 0.000 1.285 562 I CB 0.460 38.382 38.000 -0.130 0.000 1.038 562 I HN 0.288 nan 8.210 nan 0.000 0.445 563 I N 1.534 122.068 120.570 -0.060 0.000 2.731 563 I HA 0.258 4.427 4.170 -0.002 0.000 0.289 563 I C -0.151 175.947 176.117 -0.032 0.000 1.399 563 I CA -0.522 60.750 61.300 -0.046 0.000 1.048 563 I CB 2.064 40.031 38.000 -0.055 0.000 1.345 563 I HN 0.230 nan 8.210 nan 0.000 0.425 564 S N 5.605 121.292 115.700 -0.022 0.000 2.576 564 S HA 0.185 4.654 4.470 -0.002 0.000 0.272 564 S C 0.914 175.507 174.600 -0.011 0.000 1.352 564 S CA -0.339 57.852 58.200 -0.015 0.000 1.021 564 S CB 1.138 64.332 63.200 -0.009 0.000 0.887 564 S HN 0.786 nan 8.310 nan 0.000 0.542 565 K N 1.133 121.529 120.400 -0.007 0.000 2.211 565 K HA -0.141 4.178 4.320 -0.002 0.000 0.204 565 K C 2.086 178.687 176.600 0.001 0.000 1.047 565 K CA 1.636 57.922 56.287 -0.002 0.000 0.935 565 K CB -0.152 32.348 32.500 -0.000 0.000 0.728 565 K HN 0.801 nan 8.250 nan 0.000 0.452 566 E N 0.476 120.677 120.200 0.001 0.000 2.102 566 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 566 E C 1.332 177.935 176.600 0.004 0.000 0.971 566 E CA 0.732 57.134 56.400 0.004 0.000 0.821 566 E CB -0.451 29.251 29.700 0.003 0.000 0.777 566 E HN 0.161 nan 8.360 nan 0.000 0.460 567 N N 1.329 120.030 118.700 0.002 0.000 2.364 567 N HA 0.001 4.739 4.740 -0.002 0.000 0.183 567 N C 1.920 177.432 175.510 0.003 0.000 1.022 567 N CA 0.545 53.597 53.050 0.004 0.000 0.883 567 N CB -0.226 38.262 38.487 0.002 0.000 0.965 567 N HN 0.222 nan 8.380 nan 0.000 0.438 568 I N 0.561 121.131 120.570 0.001 0.000 2.163 568 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 568 I C 2.267 178.393 176.117 0.015 0.000 1.085 568 I CA 0.975 62.277 61.300 0.003 0.000 1.347 568 I CB -0.347 37.657 38.000 0.008 0.000 1.044 568 I HN 0.276 nan 8.210 nan 0.000 0.408 569 N N 1.531 120.241 118.700 0.016 0.000 2.192 569 N HA -0.191 4.548 4.740 -0.002 0.000 0.188 569 N C 1.935 177.453 175.510 0.014 0.000 1.013 569 N CA 1.415 54.475 53.050 0.018 0.000 0.863 569 N CB -0.049 38.447 38.487 0.015 0.000 0.990 569 N HN 0.350 nan 8.380 nan 0.000 0.430 570 L N 0.613 121.843 121.223 0.012 0.000 2.017 570 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 570 L C 2.445 179.324 176.870 0.014 0.000 1.073 570 L CA 0.941 55.788 54.840 0.012 0.000 0.745 570 L CB -0.500 41.570 42.059 0.019 0.000 0.894 570 L HN 0.179 nan 8.230 nan 0.000 0.432 571 L N -0.547 120.685 121.223 0.014 0.000 2.156 571 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 571 L C 2.795 179.672 176.870 0.012 0.000 1.095 571 L CA 1.611 56.457 54.840 0.010 0.000 0.770 571 L CB -1.030 41.018 42.059 -0.018 0.000 0.914 571 L HN 0.445 nan 8.230 nan 0.000 0.439 572 T N -4.095 110.472 114.554 0.021 0.000 2.857 572 T HA -0.125 4.224 4.350 -0.002 0.000 0.266 572 T C 1.483 176.185 174.700 0.004 0.000 1.048 572 T CA 0.929 63.044 62.100 0.025 0.000 1.139 572 T CB -0.273 68.625 68.868 0.050 0.000 0.874 572 T HN 0.140 nan 8.240 nan 0.000 0.455 573 D N 1.875 122.278 120.400 0.004 0.000 2.123 573 D HA -0.009 4.630 4.640 -0.002 0.000 0.196 573 D C 2.419 178.714 176.300 -0.007 0.000 0.992 573 D CA 1.516 55.514 54.000 -0.003 0.000 0.833 573 D CB -0.939 39.858 40.800 -0.004 0.000 0.954 573 D HN 0.553 nan 8.370 nan 0.000 0.455 574 G N 0.463 109.261 108.800 -0.004 0.000 2.433 574 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.216 574 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.216 574 G C 1.677 176.579 174.900 0.002 0.000 1.186 574 G CA 0.654 45.751 45.100 -0.005 0.000 0.779 574 G HN 0.208 nan 8.290 nan 0.000 0.543 575 M N 0.212 119.815 119.600 0.005 0.000 2.202 575 M HA -0.103 4.376 4.480 -0.002 0.000 0.262 575 M C 2.577 178.877 176.300 -0.000 0.000 1.063 575 M CA 1.749 57.053 55.300 0.005 0.000 1.097 575 M CB -0.217 32.386 32.600 0.005 0.000 1.382 575 M HN 0.372 nan 8.290 nan 0.000 0.413 576 Q N 0.643 120.433 119.800 -0.015 0.000 2.096 576 Q HA -0.205 4.133 4.340 -0.002 0.000 0.204 576 Q C 1.884 177.892 176.000 0.013 0.000 0.982 576 Q CA 1.538 57.332 55.803 -0.015 0.000 0.850 576 Q CB -0.064 28.664 28.738 -0.017 0.000 0.901 576 Q HN 0.393 nan 8.270 nan 0.000 0.422 577 Q N -0.552 119.252 119.800 0.006 0.000 2.488 577 Q HA 0.002 4.341 4.340 -0.002 0.000 0.211 577 Q C 1.957 177.965 176.000 0.012 0.000 0.967 577 Q CA 0.716 56.519 55.803 0.001 0.000 0.926 577 Q CB 0.257 28.985 28.738 -0.017 0.000 0.992 577 Q HN 0.347 nan 8.270 nan 0.000 0.506 578 V N -0.508 119.434 119.914 0.047 0.000 2.407 578 V HA -0.127 3.992 4.120 -0.002 0.000 0.245 578 V C 2.237 178.431 176.094 0.167 0.000 1.041 578 V CA 0.994 63.350 62.300 0.093 0.000 1.040 578 V CB -0.264 31.648 31.823 0.148 0.000 0.671 578 V HN 0.066 nan 8.190 nan 0.000 0.455 579 V N 0.495 120.516 119.914 0.178 0.000 2.407 579 V HA -0.112 4.007 4.120 -0.002 0.000 0.245 579 V C 2.143 178.343 176.094 0.176 0.000 1.041 579 V CA 1.761 64.182 62.300 0.201 0.000 1.040 579 V CB -0.768 31.141 31.823 0.144 0.000 0.671 579 V HN 0.506 nan 8.190 nan 0.000 0.455 580 N N -0.252 118.522 118.700 0.123 0.000 2.459 580 N HA -0.042 4.696 4.740 -0.002 0.000 0.181 580 N C 1.528 176.986 175.510 -0.086 0.000 1.046 580 N CA 0.988 54.054 53.050 0.026 0.000 0.904 580 N CB 0.066 38.562 38.487 0.016 0.000 0.964 580 N HN 0.542 nan 8.380 nan 0.000 0.444 581 K N -2.064 118.309 120.400 -0.045 0.000 2.757 581 K HA 0.213 4.532 4.320 -0.002 0.000 0.201 581 K C 1.467 178.020 176.600 -0.078 0.000 1.495 581 K CA 0.309 56.552 56.287 -0.073 0.000 1.090 581 K CB -0.010 32.449 32.500 -0.068 0.000 1.796 581 K HN -0.151 nan 8.250 nan 0.000 0.523 582 T N 1.171 115.658 114.554 -0.113 0.000 2.684 582 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 582 T C 0.892 175.389 174.700 -0.337 0.000 1.036 582 T CA 1.264 63.208 62.100 -0.260 0.000 1.148 582 T CB -0.146 68.487 68.868 -0.393 0.000 0.863 582 T HN 0.208 nan 8.240 nan 0.000 0.436 583 H N 1.051 120.158 119.070 0.062 0.000 2.467 583 H HA 0.257 4.812 4.556 -0.002 0.000 0.275 583 H C 1.531 176.869 175.328 0.017 0.000 1.131 583 H CA -0.191 55.880 56.048 0.037 0.000 0.989 583 H CB 0.110 29.899 29.762 0.045 0.000 1.696 583 H HN 0.556 nan 8.280 nan 0.000 0.574 584 K N 1.009 121.456 120.400 0.079 0.000 2.049 584 K HA -0.275 4.044 4.320 -0.002 0.000 0.219 584 K C 1.238 177.884 176.600 0.077 0.000 1.056 584 K CA 2.032 58.351 56.287 0.052 0.000 0.946 584 K CB -0.158 32.306 32.500 -0.059 0.000 0.723 584 K HN 0.249 nan 8.250 nan 0.000 0.453 585 E N 0.917 121.146 120.200 0.048 0.000 2.085 585 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 585 E C 2.016 178.630 176.600 0.023 0.000 0.994 585 E CA 1.658 58.081 56.400 0.038 0.000 0.801 585 E CB -0.115 29.604 29.700 0.031 0.000 0.743 585 E HN 0.416 nan 8.360 nan 0.000 0.453 586 D N 0.226 120.633 120.400 0.013 0.000 2.084 586 D HA -0.107 4.532 4.640 -0.002 0.000 0.196 586 D C 1.892 178.128 176.300 -0.106 0.000 0.985 586 D CA 1.070 55.033 54.000 -0.062 0.000 0.826 586 D CB 0.135 40.864 40.800 -0.118 0.000 0.978 586 D HN 0.172 nan 8.370 nan 0.000 0.456 587 I N -0.887 119.625 120.570 -0.096 0.000 4.327 587 I HA 0.021 4.190 4.170 -0.002 0.000 0.331 587 I C -0.222 175.831 176.117 -0.107 0.000 1.348 587 I CA -0.329 60.891 61.300 -0.133 0.000 1.152 587 I CB 0.677 38.529 38.000 -0.246 0.000 1.151 587 I HN -0.176 nan 8.210 nan 0.000 0.410 588 Y N 3.809 124.032 120.300 -0.129 0.000 2.511 588 Y HA 0.251 4.800 4.550 -0.002 0.000 0.332 588 Y C -0.203 175.558 175.900 -0.232 0.000 1.177 588 Y CA 0.343 58.347 58.100 -0.161 0.000 1.422 588 Y CB 0.349 38.743 38.460 -0.109 0.000 1.271 588 Y HN 0.009 nan 8.280 nan 0.000 0.550 589 R N 3.235 123.003 120.500 -1.221 0.000 2.574 589 R HA 0.148 4.487 4.340 -0.002 0.000 0.288 589 R C 0.575 176.126 176.300 -1.249 0.000 1.004 589 R CA 0.053 55.500 56.100 -1.088 0.000 0.895 589 R CB 1.776 31.279 30.300 -1.329 0.000 1.191 589 R HN 0.874 nan 8.270 nan 0.000 0.444 590 S N 1.196 116.505 115.700 -0.651 0.000 2.453 590 S HA -0.148 4.321 4.470 -0.002 0.000 0.231 590 S C 1.450 175.923 174.600 -0.212 0.000 1.005 590 S CA 0.824 58.857 58.200 -0.278 0.000 0.949 590 S CB -0.368 62.841 63.200 0.015 0.000 0.774 590 S HN 0.725 nan 8.310 nan 0.000 0.510 591 Y N 1.291 121.506 120.300 -0.142 0.000 2.490 591 Y HA 0.743 5.292 4.550 -0.002 0.000 0.281 591 Y C 0.436 176.290 175.900 -0.076 0.000 1.174 591 Y CA -1.139 56.924 58.100 -0.061 0.000 1.295 591 Y CB -0.703 37.760 38.460 0.005 0.000 1.062 591 Y HN 0.456 nan 8.280 nan 0.000 0.522 592 A N 0.652 123.296 122.820 -0.293 0.000 2.606 592 A HA 0.381 4.700 4.320 -0.002 0.000 0.293 592 A C -1.102 176.285 177.584 -0.329 0.000 1.082 592 A CA -0.935 50.970 52.037 -0.221 0.000 0.685 592 A CB 0.581 19.370 19.000 -0.353 0.000 1.284 592 A HN 0.332 nan 8.150 nan 0.000 0.408 593 N N 1.349 119.929 118.700 -0.200 0.000 3.209 593 N HA 0.318 5.057 4.740 -0.002 0.000 0.309 593 N C -0.695 174.668 175.510 -0.245 0.000 1.384 593 N CA -0.246 52.695 53.050 -0.181 0.000 1.173 593 N CB -0.279 38.161 38.487 -0.078 0.000 1.460 593 N HN 0.587 nan 8.380 nan 0.000 0.534 594 L N 2.631 123.633 121.223 -0.368 0.000 2.490 594 L HA 0.199 4.538 4.340 -0.002 0.000 0.274 594 L C 0.441 177.167 176.870 -0.240 0.000 1.201 594 L CA 0.261 54.870 54.840 -0.385 0.000 0.869 594 L CB 0.179 41.931 42.059 -0.512 0.000 1.123 594 L HN 0.368 nan 8.230 nan 0.000 0.484 595 I N -0.325 120.083 120.570 -0.269 0.000 2.994 595 I HA 1.017 5.186 4.170 -0.002 0.000 0.306 595 I C -0.211 175.843 176.117 -0.105 0.000 1.195 595 I CA -0.459 60.733 61.300 -0.180 0.000 1.001 595 I CB 2.508 40.344 38.000 -0.273 0.000 1.244 595 I HN 0.607 nan 8.210 nan 0.000 0.437 596 G N 2.567 111.364 108.800 -0.005 0.000 2.427 596 G HA2 0.504 4.463 3.960 -0.002 0.000 0.306 596 G HA3 0.504 4.463 3.960 -0.002 0.000 0.306 596 G C -2.270 172.527 174.900 -0.171 0.000 1.280 596 G CA -0.783 44.286 45.100 -0.050 0.000 0.837 596 G HN 0.799 nan 8.290 nan 0.000 0.482 597 K N -0.243 119.877 120.400 -0.466 0.000 2.469 597 K HA 0.759 5.078 4.320 -0.002 0.000 0.254 597 K C -0.048 176.112 176.600 -0.734 0.000 0.939 597 K CA -0.156 55.907 56.287 -0.374 0.000 0.812 597 K CB 1.928 34.388 32.500 -0.066 0.000 1.301 597 K HN 1.016 nan 8.250 nan 0.000 0.433 598 S N 0.580 116.093 115.700 -0.311 0.000 2.739 598 S HA 0.965 5.434 4.470 -0.002 0.000 0.306 598 S C -0.098 174.519 174.600 0.029 0.000 1.115 598 S CA -0.480 57.672 58.200 -0.081 0.000 0.985 598 S CB 1.710 65.079 63.200 0.281 0.000 1.133 598 S HN 0.860 nan 8.310 nan 0.000 0.541 599 G N -1.104 107.783 108.800 0.145 0.000 2.579 599 G HA2 0.513 4.472 3.960 -0.002 0.000 0.292 599 G HA3 0.513 4.472 3.960 -0.002 0.000 0.292 599 G C -1.255 173.789 174.900 0.239 0.000 1.484 599 G CA -0.228 44.961 45.100 0.149 0.000 0.813 599 G HN 1.057 nan 8.290 nan 0.000 0.515 600 T N -0.399 114.280 114.554 0.208 0.000 3.305 600 T HA 0.617 4.966 4.350 -0.002 0.000 0.309 600 T C 0.524 175.333 174.700 0.181 0.000 0.889 600 T CA 0.754 62.971 62.100 0.196 0.000 1.386 600 T CB -0.479 68.459 68.868 0.116 0.000 0.929 600 T HN 1.784 nan 8.240 nan 0.000 0.538 601 A N 2.574 125.532 122.820 0.230 0.000 2.433 601 A HA 0.578 4.896 4.320 -0.002 0.000 0.250 601 A C 0.309 177.964 177.584 0.119 0.000 1.113 601 A CA -0.045 52.096 52.037 0.172 0.000 0.794 601 A CB 0.275 19.400 19.000 0.209 0.000 1.067 601 A HN 0.797 nan 8.150 nan 0.000 0.510 602 E N -0.497 119.759 120.200 0.093 0.000 2.275 602 E HA 0.544 4.893 4.350 -0.002 0.000 0.270 602 E C -0.843 175.783 176.600 0.042 0.000 0.882 602 E CA -0.538 55.903 56.400 0.068 0.000 0.758 602 E CB 1.174 30.925 29.700 0.085 0.000 1.195 602 E HN 0.607 nan 8.360 nan 0.000 0.419 613 Q N 3.320 123.103 119.800 -0.028 0.000 2.423 613 Q HA 0.592 4.931 4.340 -0.002 0.000 0.278 613 Q C -0.666 175.319 176.000 -0.025 0.000 1.097 613 Q CA -1.166 54.636 55.803 -0.002 0.000 0.809 613 Q CB 2.443 31.197 28.738 0.027 0.000 1.391 613 Q HN 0.276 nan 8.270 nan 0.000 0.428 614 I N 1.504 122.080 120.570 0.010 0.000 2.392 614 I HA 0.459 4.627 4.170 -0.002 0.000 0.295 614 I C 0.506 176.640 176.117 0.029 0.000 0.985 614 I CA -0.099 61.188 61.300 -0.022 0.000 1.221 614 I CB 1.265 39.259 38.000 -0.009 0.000 1.366 614 I HN 0.874 nan 8.210 nan 0.000 0.467 615 G N 4.840 113.620 108.800 -0.034 0.000 2.425 615 G HA2 0.488 4.447 3.960 -0.002 0.000 0.302 615 G HA3 0.488 4.447 3.960 -0.002 0.000 0.302 615 G C -1.866 173.026 174.900 -0.013 0.000 1.159 615 G CA -0.315 44.814 45.100 0.049 0.000 0.865 615 G HN 0.608 nan 8.290 nan 0.000 0.515 616 W N 0.087 121.440 121.300 0.088 0.000 3.274 616 W HA 0.592 5.251 4.660 -0.002 0.000 0.327 616 W C -1.517 175.075 176.519 0.122 0.000 1.172 616 W CA -0.719 56.670 57.345 0.073 0.000 1.217 616 W CB 2.573 32.044 29.460 0.019 0.000 1.376 616 W HN 0.445 nan 8.180 nan 0.000 0.507 617 F N 4.751 124.872 119.950 0.285 0.000 2.651 617 F HA 0.589 5.115 4.527 -0.002 0.000 0.329 617 F C -1.184 174.688 175.800 0.119 0.000 1.186 617 F CA -0.696 57.390 58.000 0.143 0.000 1.046 617 F CB 0.880 39.912 39.000 0.053 0.000 1.296 617 F HN 0.078 nan 8.300 nan 0.000 0.497 618 I N 4.885 125.288 120.570 -0.278 0.000 2.441 618 I HA 0.724 4.893 4.170 -0.002 0.000 0.295 618 I C -0.570 175.531 176.117 -0.027 0.000 0.994 618 I CA -0.385 60.835 61.300 -0.133 0.000 1.144 618 I CB 2.046 39.784 38.000 -0.437 0.000 1.314 618 I HN 0.654 nan 8.210 nan 0.000 0.445 619 S N 4.722 120.561 115.700 0.231 0.000 2.636 619 S HA 0.776 5.245 4.470 -0.002 0.000 0.268 619 S C -1.352 173.550 174.600 0.502 0.000 1.159 619 S CA -0.810 57.597 58.200 0.344 0.000 0.815 619 S CB 2.098 65.602 63.200 0.506 0.000 1.130 619 S HN 0.743 nan 8.310 nan 0.000 0.471 620 Y N -1.284 119.157 120.300 0.235 0.000 2.702 620 Y HA 0.705 5.254 4.550 -0.002 0.000 0.336 620 Y C -1.847 174.082 175.900 0.049 0.000 1.203 620 Y CA -1.001 57.233 58.100 0.223 0.000 1.072 620 Y CB 0.313 38.883 38.460 0.183 0.000 1.327 620 Y HN 0.677 nan 8.280 nan 0.000 0.456 621 D N 1.968 122.497 120.400 0.215 0.000 2.339 621 D HA 0.148 4.787 4.640 -0.002 0.000 0.241 621 D C 0.613 177.006 176.300 0.155 0.000 1.183 621 D CA -0.112 53.908 54.000 0.032 0.000 0.859 621 D CB 1.609 42.503 40.800 0.157 0.000 1.067 621 D HN 0.749 nan 8.370 nan 0.000 0.484 622 K N 2.607 122.977 120.400 -0.050 0.000 2.280 622 K HA -0.103 4.216 4.320 -0.002 0.000 0.202 622 K C 0.357 177.026 176.600 0.115 0.000 1.047 622 K CA 0.955 57.272 56.287 0.050 0.000 0.942 622 K CB 0.347 32.800 32.500 -0.078 0.000 0.739 622 K HN 0.366 nan 8.250 nan 0.000 0.457 623 D N -0.159 120.296 120.400 0.091 0.000 2.339 623 D HA -0.026 4.612 4.640 -0.002 0.000 0.217 623 D C -0.108 176.278 176.300 0.144 0.000 1.050 623 D CA 0.491 54.552 54.000 0.102 0.000 0.856 623 D CB 0.326 41.176 40.800 0.083 0.000 0.922 623 D HN 0.146 nan 8.370 nan 0.000 0.518 624 N N 0.141 118.960 118.700 0.197 0.000 2.609 624 N HA 0.040 4.779 4.740 -0.002 0.000 0.251 624 N C -2.708 172.969 175.510 0.279 0.000 1.526 624 N CA -0.800 52.384 53.050 0.223 0.000 0.931 624 N CB 0.790 39.437 38.487 0.267 0.000 1.460 624 N HN -0.233 nan 8.380 nan 0.000 0.526 625 P HA 0.054 nan 4.420 nan 0.000 0.238 625 P C -0.369 177.000 177.300 0.115 0.000 1.649 625 P CA 0.179 63.423 63.100 0.239 0.000 0.960 625 P CB -0.547 31.253 31.700 0.166 0.000 1.911 626 N N 0.063 118.906 118.700 0.238 0.000 2.280 626 N HA 0.056 4.795 4.740 -0.002 0.000 0.192 626 N C 0.318 176.071 175.510 0.406 0.000 1.109 626 N CA -0.060 53.176 53.050 0.311 0.000 0.855 626 N CB 0.137 38.830 38.487 0.343 0.000 0.974 626 N HN 0.281 nan 8.380 nan 0.000 0.482 627 M N 0.710 120.503 119.600 0.322 0.000 2.255 627 M HA 0.351 4.830 4.480 -0.002 0.000 0.275 627 M C -2.076 174.364 176.300 0.233 0.000 1.050 627 M CA -0.256 55.215 55.300 0.284 0.000 0.978 627 M CB 1.765 34.566 32.600 0.334 0.000 1.761 627 M HN -0.174 nan 8.290 nan 0.000 0.479 628 M N 5.734 125.408 119.600 0.124 0.000 2.101 628 M HA 0.471 4.950 4.480 -0.002 0.000 0.340 628 M C -0.832 175.531 176.300 0.105 0.000 1.057 628 M CA -0.347 55.033 55.300 0.134 0.000 0.984 628 M CB 1.986 34.594 32.600 0.012 0.000 1.560 628 M HN 0.796 nan 8.290 nan 0.000 0.435 629 M N 3.035 122.715 119.600 0.133 0.000 2.578 629 M HA 0.826 5.305 4.480 -0.002 0.000 0.321 629 M C -1.481 174.867 176.300 0.079 0.000 1.182 629 M CA -0.375 54.960 55.300 0.058 0.000 0.965 629 M CB 1.922 34.505 32.600 -0.030 0.000 1.694 629 M HN 0.737 nan 8.290 nan 0.000 0.461 630 A N 5.224 128.086 122.820 0.070 0.000 2.385 630 A HA 0.653 4.972 4.320 -0.002 0.000 0.290 630 A C -1.387 176.262 177.584 0.108 0.000 1.094 630 A CA -0.710 51.406 52.037 0.133 0.000 0.729 630 A CB 0.863 19.975 19.000 0.185 0.000 1.194 630 A HN 0.703 nan 8.150 nan 0.000 0.442 631 I N 3.271 123.913 120.570 0.120 0.000 2.330 631 I HA 0.316 4.484 4.170 -0.002 0.000 0.289 631 I C -0.277 175.798 176.117 -0.071 0.000 1.001 631 I CA -0.426 60.886 61.300 0.020 0.000 1.193 631 I CB 1.245 39.254 38.000 0.015 0.000 1.345 631 I HN 0.700 nan 8.210 nan 0.000 0.461 632 N N 6.906 125.461 118.700 -0.241 0.000 2.407 632 N HA 0.511 5.250 4.740 -0.002 0.000 0.277 632 N C -1.498 173.864 175.510 -0.247 0.000 0.995 632 N CA -0.164 52.572 53.050 -0.523 0.000 0.903 632 N CB 2.138 40.082 38.487 -0.906 0.000 1.218 632 N HN 0.264 nan 8.380 nan 0.000 0.487 633 V N 2.589 122.397 119.914 -0.176 0.000 2.876 633 V HA 0.444 4.563 4.120 -0.002 0.000 0.312 633 V C 0.010 176.067 176.094 -0.060 0.000 1.085 633 V CA -0.970 61.320 62.300 -0.016 0.000 0.945 633 V CB 2.184 34.090 31.823 0.138 0.000 1.017 633 V HN 0.577 nan 8.190 nan 0.000 0.428 634 K N 1.638 122.013 120.400 -0.042 0.000 2.118 634 K HA 0.411 4.730 4.320 -0.002 0.000 0.254 634 K C -0.739 175.766 176.600 -0.158 0.000 0.961 634 K CA -0.322 55.858 56.287 -0.177 0.000 0.876 634 K CB 0.879 33.088 32.500 -0.486 0.000 1.077 634 K HN 0.793 nan 8.250 nan 0.000 0.440 635 D N 2.147 122.449 120.400 -0.164 0.000 2.848 635 D HA -0.115 4.524 4.640 -0.002 0.000 0.245 635 D C 0.441 176.642 176.300 -0.165 0.000 1.122 635 D CA 1.022 54.936 54.000 -0.144 0.000 0.769 635 D CB -1.307 39.407 40.800 -0.142 0.000 1.025 635 D HN 0.397 nan 8.370 nan 0.000 0.423 636 V N -1.418 118.412 119.914 -0.140 0.000 3.542 636 V HA -0.042 4.077 4.120 -0.002 0.000 0.296 636 V C 2.256 178.283 176.094 -0.113 0.000 1.364 636 V CA 0.441 62.636 62.300 -0.176 0.000 1.118 636 V CB 0.652 32.423 31.823 -0.087 0.000 0.972 636 V HN 0.275 nan 8.190 nan 0.000 0.430 637 Q N 1.212 120.965 119.800 -0.077 0.000 2.061 637 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 637 Q C 0.764 176.741 176.000 -0.038 0.000 0.984 637 Q CA 2.297 58.079 55.803 -0.035 0.000 0.846 637 Q CB -0.689 28.035 28.738 -0.022 0.000 0.902 637 Q HN 0.652 nan 8.270 nan 0.000 0.421 638 D N 0.470 120.828 120.400 -0.069 0.000 2.388 638 D HA 0.159 4.798 4.640 -0.002 0.000 0.221 638 D C 0.300 176.547 176.300 -0.088 0.000 1.133 638 D CA 0.077 54.042 54.000 -0.057 0.000 0.831 638 D CB 0.408 41.178 40.800 -0.051 0.000 0.962 638 D HN 0.338 nan 8.370 nan 0.000 0.502 639 K N -0.423 119.894 120.400 -0.138 0.000 2.469 639 K HA 0.271 4.590 4.320 -0.002 0.000 0.204 639 K C 0.801 177.372 176.600 -0.049 0.000 1.047 639 K CA -0.105 56.065 56.287 -0.195 0.000 1.072 639 K CB 1.728 33.859 32.500 -0.615 0.000 0.863 639 K HN 0.054 nan 8.250 nan 0.000 0.530 640 G N 1.784 110.580 108.800 -0.006 0.000 2.157 640 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.239 640 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.239 640 G C 0.425 175.348 174.900 0.038 0.000 0.982 640 G CA 0.246 45.371 45.100 0.043 0.000 0.650 640 G HN 0.267 nan 8.290 nan 0.000 0.527 641 M N -1.742 117.868 119.600 0.017 0.000 7.319 641 M HA -0.376 4.103 4.480 -0.002 0.000 0.305 641 M C 2.148 178.482 176.300 0.056 0.000 0.480 641 M CA 2.432 57.746 55.300 0.023 0.000 1.311 641 M CB -1.885 30.720 32.600 0.007 0.000 0.421 641 M HN 1.323 nan 8.290 nan 0.000 0.680 642 A N -0.384 122.459 122.820 0.038 0.000 2.067 642 A HA -0.004 4.315 4.320 -0.002 0.000 0.219 642 A C 1.948 179.487 177.584 -0.076 0.000 1.158 642 A CA 2.230 54.298 52.037 0.052 0.000 0.661 642 A CB -0.605 18.445 19.000 0.083 0.000 0.801 642 A HN 0.663 nan 8.150 nan 0.000 0.452 643 S N -1.405 114.220 115.700 -0.126 0.000 2.399 643 S HA -0.178 4.290 4.470 -0.002 0.000 0.231 643 S C 1.738 176.285 174.600 -0.088 0.000 1.022 643 S CA 1.404 59.495 58.200 -0.181 0.000 0.983 643 S CB -0.533 62.647 63.200 -0.033 0.000 0.803 643 S HN 0.716 nan 8.310 nan 0.000 0.480 644 Y N 3.256 123.489 120.300 -0.112 0.000 2.097 644 Y HA -0.256 4.293 4.550 -0.002 0.000 0.282 644 Y C 1.884 177.717 175.900 -0.112 0.000 1.152 644 Y CA 1.896 59.943 58.100 -0.089 0.000 1.136 644 Y CB -0.824 37.602 38.460 -0.057 0.000 0.975 644 Y HN 0.236 nan 8.280 nan 0.000 0.498 645 N N 0.165 118.844 118.700 -0.036 0.000 2.120 645 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 645 N C 1.974 177.326 175.510 -0.264 0.000 1.024 645 N CA 1.586 54.578 53.050 -0.098 0.000 0.852 645 N CB -0.732 37.818 38.487 0.106 0.000 1.003 645 N HN 0.483 nan 8.380 nan 0.000 0.424 646 A N 1.177 123.712 122.820 -0.475 0.000 1.908 646 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 646 A C 2.010 179.312 177.584 -0.470 0.000 1.181 646 A CA 1.469 52.972 52.037 -0.889 0.000 0.627 646 A CB -0.403 17.985 19.000 -1.019 0.000 0.818 646 A HN 0.228 nan 8.150 nan 0.000 0.445 647 K N -0.562 119.637 120.400 -0.335 0.000 2.002 647 K HA -0.077 4.241 4.320 -0.002 0.000 0.209 647 K C 1.844 178.296 176.600 -0.246 0.000 1.048 647 K CA 1.592 57.732 56.287 -0.245 0.000 0.930 647 K CB -0.405 31.963 32.500 -0.220 0.000 0.714 647 K HN 0.506 nan 8.250 nan 0.000 0.438 648 I N 1.141 121.517 120.570 -0.323 0.000 2.151 648 I HA -0.346 3.823 4.170 -0.002 0.000 0.243 648 I C 2.266 178.266 176.117 -0.196 0.000 1.080 648 I CA 1.272 62.405 61.300 -0.279 0.000 1.339 648 I CB -0.227 37.581 38.000 -0.321 0.000 1.039 648 I HN 0.107 nan 8.210 nan 0.000 0.409 649 S N 0.626 116.214 115.700 -0.186 0.000 2.359 649 S HA -0.184 4.285 4.470 -0.002 0.000 0.224 649 S C 2.137 176.726 174.600 -0.018 0.000 1.035 649 S CA 1.443 59.571 58.200 -0.120 0.000 1.018 649 S CB -1.015 62.167 63.200 -0.031 0.000 0.876 649 S HN 0.669 nan 8.310 nan 0.000 0.448 650 G N 2.052 110.829 108.800 -0.037 0.000 2.491 650 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.218 650 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.218 650 G C 1.349 176.265 174.900 0.028 0.000 1.180 650 G CA 0.987 46.097 45.100 0.016 0.000 0.774 650 G HN 0.468 nan 8.290 nan 0.000 0.562 651 K N -0.100 120.275 120.400 -0.042 0.000 2.152 651 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 651 K C 2.541 179.123 176.600 -0.031 0.000 1.048 651 K CA 1.072 57.338 56.287 -0.035 0.000 0.933 651 K CB -0.259 32.195 32.500 -0.077 0.000 0.721 651 K HN 0.258 nan 8.250 nan 0.000 0.447 652 V N 0.372 120.233 119.914 -0.088 0.000 2.283 652 V HA -0.229 3.890 4.120 -0.002 0.000 0.243 652 V C 1.835 177.874 176.094 -0.092 0.000 1.039 652 V CA 1.552 63.766 62.300 -0.143 0.000 1.016 652 V CB -0.559 31.097 31.823 -0.278 0.000 0.650 652 V HN 0.243 nan 8.190 nan 0.000 0.449 653 Y N 0.402 120.684 120.300 -0.030 0.000 2.256 653 Y HA -0.234 4.315 4.550 -0.002 0.000 0.288 653 Y C 2.557 178.510 175.900 0.090 0.000 1.155 653 Y CA 1.459 59.553 58.100 -0.010 0.000 1.203 653 Y CB -0.236 38.147 38.460 -0.127 0.000 0.980 653 Y HN 0.318 nan 8.280 nan 0.000 0.530 654 D N 0.104 120.646 120.400 0.235 0.000 2.144 654 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 654 D C 1.783 178.153 176.300 0.116 0.000 0.984 654 D CA 1.263 55.374 54.000 0.186 0.000 0.834 654 D CB -0.135 40.746 40.800 0.135 0.000 0.955 654 D HN 0.529 nan 8.370 nan 0.000 0.465 655 E N 0.257 120.509 120.200 0.087 0.000 2.072 655 E HA -0.051 4.298 4.350 -0.002 0.000 0.190 655 E C 2.323 178.978 176.600 0.091 0.000 0.982 655 E CA 0.371 56.807 56.400 0.060 0.000 0.803 655 E CB 0.010 29.723 29.700 0.023 0.000 0.755 655 E HN 0.275 nan 8.360 nan 0.000 0.453 656 L N -0.292 121.011 121.223 0.135 0.000 2.376 656 L HA -0.107 4.232 4.340 -0.002 0.000 0.219 656 L C 1.330 178.368 176.870 0.281 0.000 1.133 656 L CA 0.744 55.694 54.840 0.183 0.000 0.816 656 L CB -0.035 42.033 42.059 0.015 0.000 0.933 656 L HN 0.156 nan 8.230 nan 0.000 0.449 657 Y N -0.788 119.529 120.300 0.029 0.000 2.481 657 Y HA 0.151 4.699 4.550 -0.002 0.000 0.247 657 Y C 0.529 176.311 175.900 -0.196 0.000 1.151 657 Y CA -1.160 56.885 58.100 -0.091 0.000 1.238 657 Y CB 0.104 38.411 38.460 -0.256 0.000 1.179 657 Y HN 0.101 nan 8.280 nan 0.000 0.524 658 E N 0.982 121.193 120.200 0.019 0.000 2.210 658 E HA -0.325 4.024 4.350 -0.002 0.000 0.201 658 E C -0.594 175.950 176.600 -0.093 0.000 1.339 658 E CA 0.556 56.940 56.400 -0.026 0.000 0.699 658 E CB -1.681 28.004 29.700 -0.026 0.000 1.126 658 E HN 0.566 nan 8.360 nan 0.000 0.355 659 N N -0.957 117.667 118.700 -0.126 0.000 2.708 659 N HA -0.286 4.453 4.740 -0.002 0.000 0.251 659 N C 0.764 176.067 175.510 -0.344 0.000 1.017 659 N CA 1.835 54.788 53.050 -0.162 0.000 0.742 659 N CB -1.149 37.339 38.487 0.001 0.000 0.943 659 N HN 0.821 nan 8.380 nan 0.000 0.539 660 G N -1.741 106.592 108.800 -0.779 0.000 2.195 660 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.246 660 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.246 660 G C 0.912 175.714 174.900 -0.164 0.000 0.984 660 G CA 0.343 45.127 45.100 -0.527 0.000 0.633 660 G HN 0.476 nan 8.290 nan 0.000 0.525 661 N N 0.787 119.410 118.700 -0.129 0.000 2.459 661 N HA 0.151 4.890 4.740 -0.002 0.000 0.181 661 N C 0.940 176.413 175.510 -0.062 0.000 1.046 661 N CA 1.669 54.681 53.050 -0.063 0.000 0.904 661 N CB 0.019 38.478 38.487 -0.045 0.000 0.964 661 N HN 0.962 nan 8.380 nan 0.000 0.444 662 K N -1.708 118.636 120.400 -0.093 0.000 2.522 662 K HA 0.372 4.691 4.320 -0.002 0.000 0.275 662 K C -1.241 175.225 176.600 -0.223 0.000 1.006 662 K CA -1.021 55.197 56.287 -0.116 0.000 0.890 662 K CB 1.754 34.190 32.500 -0.107 0.000 1.475 662 K HN -0.285 nan 8.250 nan 0.000 0.441 663 K N 2.113 122.357 120.400 -0.260 0.000 2.316 663 K HA 0.140 4.459 4.320 -0.002 0.000 0.267 663 K C -1.153 175.157 176.600 -0.482 0.000 1.025 663 K CA -0.779 55.255 56.287 -0.421 0.000 0.896 663 K CB 0.497 32.902 32.500 -0.159 0.000 1.124 663 K HN 0.662 nan 8.250 nan 0.000 0.451 664 Y N 3.163 122.880 120.300 -0.970 0.000 2.904 664 Y HA -0.128 4.420 4.550 -0.002 0.000 0.336 664 Y C -0.499 175.286 175.900 -0.192 0.000 1.263 664 Y CA 0.710 58.539 58.100 -0.451 0.000 1.547 664 Y CB 0.537 38.840 38.460 -0.260 0.000 1.272 664 Y HN 0.647 nan 8.280 nan 0.000 0.596 665 D N 6.042 125.832 120.400 -1.015 0.000 2.757 665 D HA 0.153 4.791 4.640 -0.002 0.000 0.249 665 D C 0.670 176.423 176.300 -0.913 0.000 1.168 665 D CA -0.459 53.065 54.000 -0.794 0.000 0.870 665 D CB 0.842 41.417 40.800 -0.374 0.000 1.411 665 D HN 0.596 nan 8.370 nan 0.000 0.525 666 I N -0.053 120.106 120.570 -0.686 0.000 2.614 666 I HA 0.041 4.210 4.170 -0.002 0.000 0.258 666 I C 0.035 176.015 176.117 -0.228 0.000 1.189 666 I CA 0.959 62.041 61.300 -0.363 0.000 1.462 666 I CB 0.161 38.018 38.000 -0.238 0.000 1.092 666 I HN 0.104 nan 8.210 nan 0.000 0.442 667 D N 1.667 121.933 120.400 -0.223 0.000 2.427 667 D HA 0.176 4.815 4.640 -0.002 0.000 0.224 667 D C 0.380 176.606 176.300 -0.123 0.000 1.157 667 D CA 0.165 54.077 54.000 -0.147 0.000 0.828 667 D CB 0.297 41.021 40.800 -0.126 0.000 0.974 667 D HN 0.592 nan 8.370 nan 0.000 0.498 668 E N 0.000 120.115 120.200 -0.142 0.000 2.725 668 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 668 E CA 0.000 56.337 56.400 -0.104 0.000 0.976 668 E CB 0.000 29.623 29.700 -0.128 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440