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 1vqq_1_A DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEMTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KVSKNKKRVD AQYKIKTNYG NIDRNVQFNF VKEDGMWKLD DATA SEQUENCE WDHSVIIPGM QKDQSIHIEN LKSERGKILD RNNVELANTG TAYEIGIVPK DATA SEQUENCE NVSKKDYKAI AKELSISEDY IKQQMDQNWV QDDTFVPLKT VKKMDEYLSD DATA SEQUENCE FAKKFHLTTN ETESRNYPLE KATSHLLGYV GPINSEELKQ KEYKGYKDDA DATA SEQUENCE VIGKKGLEKL YDKKLQHEDG YRVTIVDDXS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNMKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFMYGMS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGSTQK ILTAMIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGGYNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGMKKL GVGEDIPSDY PFYNAQISNK NLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGMQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELKXX XXXXGRQIGW 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 0.000 176.198 176.300 -0.170 0.000 2.045 27 D CA 0.000 53.869 54.000 -0.218 0.000 0.868 27 D CB 0.000 40.671 40.800 -0.215 0.000 0.688 28 K N 0.584 120.924 120.400 -0.101 0.000 2.305 28 K HA 0.135 4.452 4.320 -0.006 0.000 0.199 28 K C 1.793 178.355 176.600 -0.064 0.000 1.047 28 K CA 0.679 56.923 56.287 -0.071 0.000 0.976 28 K CB 0.394 32.873 32.500 -0.034 0.000 0.765 28 K HN 0.181 nan 8.250 nan 0.000 0.474 29 E N 0.320 120.487 120.200 -0.054 0.000 2.076 29 E HA -0.004 4.342 4.350 -0.006 0.000 0.190 29 E C 1.781 178.325 176.600 -0.093 0.000 0.979 29 E CA 0.664 57.056 56.400 -0.012 0.000 0.807 29 E CB -0.016 29.739 29.700 0.092 0.000 0.761 29 E HN 0.162 nan 8.360 nan 0.000 0.454 30 I N 1.669 122.068 120.570 -0.284 0.000 2.142 30 I HA -0.296 3.870 4.170 -0.006 0.000 0.240 30 I C 2.128 178.058 176.117 -0.312 0.000 1.078 30 I CA 0.898 61.844 61.300 -0.590 0.000 1.343 30 I CB -0.332 37.131 38.000 -0.895 0.000 1.046 30 I HN 0.125 nan 8.210 nan 0.000 0.405 31 N N 1.032 119.602 118.700 -0.216 0.000 2.223 31 N HA -0.165 4.571 4.740 -0.006 0.000 0.185 31 N C 1.472 176.936 175.510 -0.076 0.000 1.016 31 N CA 1.356 54.331 53.050 -0.125 0.000 0.863 31 N CB -0.502 37.925 38.487 -0.101 0.000 0.983 31 N HN 0.514 nan 8.380 nan 0.000 0.429 32 N N -0.392 118.272 118.700 -0.060 0.000 2.188 32 N HA -0.057 4.679 4.740 -0.006 0.000 0.184 32 N C 1.352 176.856 175.510 -0.010 0.000 1.018 32 N CA 1.099 54.133 53.050 -0.027 0.000 0.858 32 N CB 0.056 38.537 38.487 -0.010 0.000 0.989 32 N HN 0.139 nan 8.380 nan 0.000 0.426 33 T N 1.118 115.681 114.554 0.015 0.000 2.857 33 T HA 0.033 4.380 4.350 -0.006 0.000 0.266 33 T C 1.913 176.610 174.700 -0.004 0.000 1.048 33 T CA 0.638 62.778 62.100 0.065 0.000 1.139 33 T CB -0.047 68.958 68.868 0.227 0.000 0.874 33 T HN 0.179 nan 8.240 nan 0.000 0.455 34 I N 1.215 121.756 120.570 -0.048 0.000 2.394 34 I HA -0.122 4.044 4.170 -0.006 0.000 0.251 34 I C 2.067 178.118 176.117 -0.111 0.000 1.136 34 I CA 0.948 62.154 61.300 -0.157 0.000 1.425 34 I CB -0.286 37.635 38.000 -0.132 0.000 1.079 34 I HN 0.106 nan 8.210 nan 0.000 0.425 35 D N 1.187 121.546 120.400 -0.067 0.000 2.178 35 D HA -0.094 4.543 4.640 -0.006 0.000 0.202 35 D C 2.277 178.545 176.300 -0.052 0.000 0.974 35 D CA 1.323 55.291 54.000 -0.054 0.000 0.841 35 D CB -0.030 40.747 40.800 -0.040 0.000 0.953 35 D HN 0.316 nan 8.370 nan 0.000 0.478 36 A N 0.646 123.439 122.820 -0.045 0.000 1.930 36 A HA -0.104 4.212 4.320 -0.006 0.000 0.217 36 A C 2.321 179.870 177.584 -0.058 0.000 1.175 36 A CA 0.680 52.690 52.037 -0.045 0.000 0.627 36 A CB -0.567 18.424 19.000 -0.015 0.000 0.815 36 A HN 0.183 nan 8.150 nan 0.000 0.443 37 I N 0.331 120.872 120.570 -0.049 0.000 2.179 37 I HA -0.289 3.877 4.170 -0.006 0.000 0.242 37 I C 2.504 178.628 176.117 0.012 0.000 1.088 37 I CA 1.839 63.137 61.300 -0.003 0.000 1.357 37 I CB -0.572 37.370 38.000 -0.096 0.000 1.051 37 I HN 0.559 nan 8.210 nan 0.000 0.409 38 E N 0.543 120.716 120.200 -0.044 0.000 2.204 38 E HA -0.197 4.150 4.350 -0.006 0.000 0.194 38 E C 0.995 177.585 176.600 -0.016 0.000 0.989 38 E CA 1.047 57.436 56.400 -0.019 0.000 0.824 38 E CB -0.297 29.378 29.700 -0.043 0.000 0.756 38 E HN 0.425 nan 8.360 nan 0.000 0.477 39 D N 1.051 121.421 120.400 -0.050 0.000 2.363 39 D HA 0.005 4.641 4.640 -0.006 0.000 0.226 39 D C -0.048 176.172 176.300 -0.133 0.000 1.020 39 D CA 0.363 54.321 54.000 -0.070 0.000 0.892 39 D CB 0.043 40.799 40.800 -0.072 0.000 0.900 39 D HN 0.115 nan 8.370 nan 0.000 0.531 40 K N -0.160 120.124 120.400 -0.193 0.000 3.129 40 K HA -0.194 4.123 4.320 -0.006 0.000 0.273 40 K C -0.110 175.943 176.600 -0.911 0.000 1.123 40 K CA 0.200 56.167 56.287 -0.534 0.000 0.800 40 K CB -1.660 30.739 32.500 -0.169 0.000 1.238 40 K HN 0.029 nan 8.250 nan 0.000 0.492 41 N N 0.914 119.278 118.700 -0.560 0.000 3.229 41 N HA 0.178 4.914 4.740 -0.006 0.000 0.275 41 N C 0.475 175.823 175.510 -0.270 0.000 1.225 41 N CA -0.501 52.335 53.050 -0.357 0.000 1.119 41 N CB -0.166 38.231 38.487 -0.149 0.000 1.392 41 N HN 0.135 nan 8.380 nan 0.000 0.520 42 F N 0.718 120.716 119.950 0.079 0.000 2.161 42 F HA -0.134 4.391 4.527 -0.002 0.000 0.300 42 F C 2.106 177.946 175.800 0.066 0.000 1.089 42 F CA 0.662 58.706 58.000 0.074 0.000 1.282 42 F CB 0.110 39.131 39.000 0.035 0.000 1.010 42 F HN 0.178 nan 8.300 nan 0.000 0.485 43 K N 0.325 120.834 120.400 0.181 0.000 2.097 43 K HA -0.186 4.131 4.320 -0.006 0.000 0.206 43 K C 2.045 178.738 176.600 0.155 0.000 1.049 43 K CA 1.104 57.477 56.287 0.144 0.000 0.933 43 K CB -0.580 31.970 32.500 0.083 0.000 0.717 43 K HN 0.262 nan 8.250 nan 0.000 0.442 44 Q N 0.916 120.774 119.800 0.096 0.000 2.079 44 Q HA -0.045 4.291 4.340 -0.006 0.000 0.200 44 Q C 2.002 178.059 176.000 0.095 0.000 0.974 44 Q CA 1.142 56.991 55.803 0.076 0.000 0.840 44 Q CB -0.224 28.534 28.738 0.034 0.000 0.898 44 Q HN 0.012 nan 8.270 nan 0.000 0.430 45 V N 0.425 120.412 119.914 0.122 0.000 2.332 45 V HA -0.278 3.838 4.120 -0.006 0.000 0.248 45 V C 2.014 178.187 176.094 0.130 0.000 1.055 45 V CA 2.118 64.509 62.300 0.151 0.000 1.038 45 V CB -0.833 31.138 31.823 0.247 0.000 0.651 45 V HN 0.486 nan 8.190 nan 0.000 0.450 46 Y N 1.116 121.420 120.300 0.006 0.000 2.181 46 Y HA -0.228 4.318 4.550 -0.007 0.000 0.288 46 Y C 2.490 178.366 175.900 -0.040 0.000 1.146 46 Y CA 1.841 59.893 58.100 -0.080 0.000 1.164 46 Y CB -0.220 38.182 38.460 -0.096 0.000 0.982 46 Y HN 0.170 nan 8.280 nan 0.000 0.515 47 K N -0.398 119.990 120.400 -0.021 0.000 2.057 47 K HA -0.147 4.170 4.320 -0.006 0.000 0.206 47 K C 1.276 177.831 176.600 -0.076 0.000 1.050 47 K CA 1.491 57.731 56.287 -0.078 0.000 0.935 47 K CB -0.170 32.350 32.500 0.033 0.000 0.715 47 K HN 0.264 nan 8.250 nan 0.000 0.439 48 D N 0.661 121.056 120.400 -0.008 0.000 2.378 48 D HA 0.006 4.642 4.640 -0.006 0.000 0.227 48 D C 0.032 176.349 176.300 0.029 0.000 1.012 48 D CA 0.495 54.520 54.000 0.042 0.000 0.905 48 D CB 0.168 41.028 40.800 0.099 0.000 0.895 48 D HN -0.050 nan 8.370 nan 0.000 0.532 49 S N -0.185 115.476 115.700 -0.064 0.000 2.632 49 S HA 0.324 4.791 4.470 -0.006 0.000 0.271 49 S C 0.415 174.973 174.600 -0.069 0.000 1.260 49 S CA -0.867 57.294 58.200 -0.064 0.000 1.010 49 S CB 1.424 64.559 63.200 -0.108 0.000 0.965 49 S HN 0.249 nan 8.310 nan 0.000 0.534 50 S N 1.455 117.149 115.700 -0.010 0.000 2.576 50 S HA 0.043 4.510 4.470 -0.006 0.000 0.272 50 S C 0.844 175.456 174.600 0.021 0.000 1.352 50 S CA -0.303 57.917 58.200 0.033 0.000 1.021 50 S CB -0.098 63.141 63.200 0.066 0.000 0.887 50 S HN 0.757 nan 8.310 nan 0.000 0.542 51 Y N 2.245 122.512 120.300 -0.054 0.000 2.097 51 Y HA -0.169 4.377 4.550 -0.006 0.000 0.282 51 Y C 1.992 177.870 175.900 -0.038 0.000 1.152 51 Y CA 2.032 60.098 58.100 -0.057 0.000 1.136 51 Y CB -0.420 38.016 38.460 -0.039 0.000 0.975 51 Y HN 0.687 nan 8.280 nan 0.000 0.498 52 I N 0.220 120.854 120.570 0.106 0.000 2.315 52 I HA -0.233 3.933 4.170 -0.006 0.000 0.248 52 I C 2.632 178.727 176.117 -0.036 0.000 1.117 52 I CA 1.774 63.080 61.300 0.010 0.000 1.404 52 I CB -0.642 37.431 38.000 0.122 0.000 1.071 52 I HN 0.459 nan 8.210 nan 0.000 0.419 53 S N -0.249 115.453 115.700 0.003 0.000 2.387 53 S HA -0.147 4.319 4.470 -0.006 0.000 0.226 53 S C 2.029 176.597 174.600 -0.053 0.000 1.026 53 S CA 0.696 58.921 58.200 0.041 0.000 0.972 53 S CB -0.533 62.745 63.200 0.131 0.000 0.814 53 S HN 0.414 nan 8.310 nan 0.000 0.477 54 K N 1.166 121.475 120.400 -0.152 0.000 2.057 54 K HA -0.016 4.300 4.320 -0.006 0.000 0.206 54 K C 2.598 179.108 176.600 -0.151 0.000 1.050 54 K CA 1.275 57.440 56.287 -0.203 0.000 0.935 54 K CB -0.462 31.817 32.500 -0.369 0.000 0.715 54 K HN 0.442 nan 8.250 nan 0.000 0.439 55 S N 1.432 116.990 115.700 -0.236 0.000 2.356 55 S HA -0.170 4.296 4.470 -0.006 0.000 0.223 55 S C 1.523 176.060 174.600 -0.105 0.000 1.032 55 S CA 1.614 59.681 58.200 -0.221 0.000 1.005 55 S CB -0.245 62.739 63.200 -0.360 0.000 0.867 55 S HN 0.172 nan 8.310 nan 0.000 0.449 56 D N 1.171 121.533 120.400 -0.063 0.000 2.144 56 D HA -0.027 4.610 4.640 -0.006 0.000 0.199 56 D C 1.796 178.104 176.300 0.013 0.000 0.984 56 D CA 0.951 54.950 54.000 -0.001 0.000 0.834 56 D CB -0.314 40.514 40.800 0.048 0.000 0.955 56 D HN 0.498 nan 8.370 nan 0.000 0.465 57 N N -0.493 118.194 118.700 -0.022 0.000 2.454 57 N HA 0.142 4.878 4.740 -0.006 0.000 0.177 57 N C 0.986 176.431 175.510 -0.108 0.000 1.049 57 N CA 0.906 53.925 53.050 -0.051 0.000 0.887 57 N CB 1.355 39.748 38.487 -0.156 0.000 1.095 57 N HN 0.161 nan 8.380 nan 0.000 0.446 58 G N 1.687 110.423 108.800 -0.106 0.000 2.705 58 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.686 58 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.686 58 G C 0.263 175.047 174.900 -0.194 0.000 1.285 58 G CA -0.062 44.977 45.100 -0.101 0.000 0.800 58 G HN 0.226 nan 8.290 nan 0.000 0.611 59 E N -0.319 119.697 120.200 -0.307 0.000 2.110 59 E HA -0.097 4.249 4.350 -0.006 0.000 0.193 59 E C 2.622 178.941 176.600 -0.469 0.000 0.988 59 E CA 1.730 57.692 56.400 -0.729 0.000 0.804 59 E CB -0.058 29.063 29.700 -0.966 0.000 0.745 59 E HN 0.509 nan 8.360 nan 0.000 0.458 60 V N 0.997 120.731 119.914 -0.299 0.000 2.295 60 V HA -0.240 3.877 4.120 -0.006 0.000 0.246 60 V C 2.387 178.354 176.094 -0.212 0.000 1.049 60 V CA 2.132 64.300 62.300 -0.219 0.000 1.024 60 V CB -0.616 31.119 31.823 -0.146 0.000 0.648 60 V HN 0.267 nan 8.190 nan 0.000 0.447 61 E N 0.373 120.455 120.200 -0.196 0.000 2.085 61 E HA -0.216 4.130 4.350 -0.006 0.000 0.194 61 E C 2.030 178.470 176.600 -0.267 0.000 0.994 61 E CA 1.842 58.148 56.400 -0.156 0.000 0.801 61 E CB -0.343 29.299 29.700 -0.097 0.000 0.743 61 E HN 0.589 nan 8.360 nan 0.000 0.453 62 M N -0.875 118.443 119.600 -0.470 0.000 2.447 62 M HA 0.018 4.494 4.480 -0.006 0.000 0.264 62 M C 1.647 177.761 176.300 -0.311 0.000 1.095 62 M CA 1.612 56.530 55.300 -0.636 0.000 1.125 62 M CB 0.306 32.344 32.600 -0.935 0.000 1.389 62 M HN 0.254 nan 8.290 nan 0.000 0.459 63 T N -4.184 110.193 114.554 -0.294 0.000 2.954 63 T HA 0.227 4.573 4.350 -0.006 0.000 0.252 63 T C 1.388 175.929 174.700 -0.265 0.000 0.983 63 T CA -0.133 61.852 62.100 -0.192 0.000 0.941 63 T CB 0.286 69.081 68.868 -0.121 0.000 1.141 63 T HN 0.224 nan 8.240 nan 0.000 0.500 64 E N 0.930 120.977 120.200 -0.256 0.000 2.132 64 E HA 0.255 4.602 4.350 -0.006 0.000 0.193 64 E C 2.311 178.764 176.600 -0.245 0.000 0.951 64 E CA -0.101 56.176 56.400 -0.204 0.000 0.843 64 E CB 0.127 29.744 29.700 -0.139 0.000 0.807 64 E HN 0.272 nan 8.360 nan 0.000 0.467 65 R N 0.992 121.356 120.500 -0.227 0.000 2.096 65 R HA -0.127 4.209 4.340 -0.006 0.000 0.240 65 R C -0.806 175.305 176.300 -0.315 0.000 1.139 65 R CA 1.850 57.837 56.100 -0.190 0.000 0.952 65 R CB -0.908 29.333 30.300 -0.098 0.000 0.854 65 R HN 0.055 nan 8.270 nan 0.000 0.436 66 P HA -0.177 nan 4.420 nan 0.000 0.216 66 P C 1.074 177.890 177.300 -0.806 0.000 1.150 66 P CA 1.413 63.972 63.100 -0.902 0.000 0.843 66 P CB -0.066 30.768 31.700 -1.443 0.000 0.787 67 I N -0.792 119.431 120.570 -0.578 0.000 2.208 67 I HA -0.284 3.883 4.170 -0.006 0.000 0.245 67 I C 2.196 178.288 176.117 -0.042 0.000 1.097 67 I CA 1.675 62.886 61.300 -0.147 0.000 1.363 67 I CB -0.394 37.577 38.000 -0.049 0.000 1.051 67 I HN 0.001 nan 8.210 nan 0.000 0.413 68 K N 0.763 121.108 120.400 -0.092 0.000 1.984 68 K HA -0.098 4.218 4.320 -0.006 0.000 0.209 68 K C 2.104 178.714 176.600 0.015 0.000 1.046 68 K CA 1.343 57.616 56.287 -0.023 0.000 0.934 68 K CB -0.258 32.219 32.500 -0.038 0.000 0.717 68 K HN 0.210 nan 8.250 nan 0.000 0.438 69 I N 0.656 121.210 120.570 -0.027 0.000 2.151 69 I HA -0.355 3.812 4.170 -0.006 0.000 0.243 69 I C 2.358 178.598 176.117 0.206 0.000 1.080 69 I CA 1.736 63.066 61.300 0.049 0.000 1.339 69 I CB -0.450 37.548 38.000 -0.004 0.000 1.039 69 I HN 0.251 nan 8.210 nan 0.000 0.409 70 Y N 0.160 120.494 120.300 0.057 0.000 2.181 70 Y HA -0.313 4.233 4.550 -0.006 0.000 0.288 70 Y C 2.618 178.571 175.900 0.087 0.000 1.146 70 Y CA 1.211 59.367 58.100 0.094 0.000 1.164 70 Y CB -0.390 38.160 38.460 0.149 0.000 0.982 70 Y HN 0.317 nan 8.280 nan 0.000 0.515 71 N N 0.565 119.409 118.700 0.240 0.000 2.120 71 N HA -0.202 4.535 4.740 -0.006 0.000 0.188 71 N C 1.883 177.472 175.510 0.131 0.000 1.024 71 N CA 1.792 54.936 53.050 0.156 0.000 0.852 71 N CB -0.331 38.224 38.487 0.113 0.000 1.003 71 N HN 0.226 nan 8.380 nan 0.000 0.424 72 S N -0.318 115.457 115.700 0.126 0.000 2.402 72 S HA -0.056 4.411 4.470 -0.006 0.000 0.229 72 S C 1.924 176.628 174.600 0.173 0.000 1.021 72 S CA 0.727 58.998 58.200 0.117 0.000 0.974 72 S CB -0.557 62.691 63.200 0.079 0.000 0.800 72 S HN 0.376 nan 8.310 nan 0.000 0.484 73 L N 1.013 122.346 121.223 0.183 0.000 2.418 73 L HA 0.263 4.600 4.340 -0.006 0.000 0.218 73 L C 1.638 178.632 176.870 0.206 0.000 1.125 73 L CA 0.390 55.369 54.840 0.232 0.000 0.835 73 L CB -0.733 41.427 42.059 0.169 0.000 0.953 73 L HN 0.616 nan 8.230 nan 0.000 0.454 74 G N 1.370 110.251 108.800 0.135 0.000 2.298 74 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.287 74 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.287 74 G C 0.219 175.143 174.900 0.040 0.000 1.075 74 G CA 0.220 45.359 45.100 0.066 0.000 0.960 74 G HN 0.252 nan 8.290 nan 0.000 0.502 75 V N -2.822 117.115 119.914 0.039 0.000 2.655 75 V HA 0.719 4.835 4.120 -0.006 0.000 0.300 75 V C 0.917 176.991 176.094 -0.035 0.000 1.044 75 V CA 0.076 62.344 62.300 -0.052 0.000 1.095 75 V CB 1.336 33.005 31.823 -0.256 0.000 0.952 75 V HN 0.276 nan 8.190 nan 0.000 0.485 76 K N 2.685 123.061 120.400 -0.040 0.000 4.447 76 K HA 0.404 4.721 4.320 -0.006 0.000 0.186 76 K C -0.144 176.440 176.600 -0.027 0.000 1.136 76 K CA -0.047 56.229 56.287 -0.019 0.000 1.893 76 K CB -0.357 32.137 32.500 -0.010 0.000 2.651 76 K HN 0.868 nan 8.250 nan 0.000 0.552 77 D N 0.259 120.651 120.400 -0.014 0.000 2.345 77 D HA 0.289 4.926 4.640 -0.006 0.000 0.247 77 D C -0.503 175.796 176.300 -0.001 0.000 1.108 77 D CA 0.218 54.214 54.000 -0.006 0.000 0.894 77 D CB 0.576 41.378 40.800 0.003 0.000 1.203 77 D HN 0.113 nan 8.370 nan 0.000 0.430 78 I N 2.241 122.819 120.570 0.013 0.000 2.406 78 I HA 0.316 4.482 4.170 -0.006 0.000 0.290 78 I C -0.704 175.441 176.117 0.047 0.000 0.999 78 I CA -0.748 60.589 61.300 0.060 0.000 1.124 78 I CB 1.443 39.499 38.000 0.095 0.000 1.289 78 I HN 0.247 nan 8.210 nan 0.000 0.441 79 N N 7.032 125.772 118.700 0.067 0.000 2.461 79 N HA 0.532 5.269 4.740 -0.006 0.000 0.284 79 N C -1.136 174.390 175.510 0.026 0.000 1.049 79 N CA -0.419 52.649 53.050 0.031 0.000 0.889 79 N CB 2.129 40.636 38.487 0.032 0.000 1.365 79 N HN 0.407 nan 8.380 nan 0.000 0.499 80 I N 2.335 122.887 120.570 -0.030 0.000 2.371 80 I HA 0.278 4.445 4.170 -0.006 0.000 0.282 80 I C -0.181 175.937 176.117 0.003 0.000 1.031 80 I CA -0.406 60.870 61.300 -0.041 0.000 1.180 80 I CB 0.668 38.602 38.000 -0.111 0.000 1.336 80 I HN 0.371 nan 8.210 nan 0.000 0.467 81 Q N 3.658 123.470 119.800 0.019 0.000 2.572 81 Q HA 0.403 4.739 4.340 -0.006 0.000 0.284 81 Q C -0.719 175.290 176.000 0.015 0.000 1.091 81 Q CA -1.022 54.790 55.803 0.014 0.000 0.840 81 Q CB 1.427 30.172 28.738 0.013 0.000 1.433 81 Q HN 0.411 nan 8.270 nan 0.000 0.471 82 D N 0.758 121.162 120.400 0.007 0.000 2.689 82 D HA -0.163 4.474 4.640 -0.006 0.000 0.237 82 D C -1.018 175.284 176.300 0.004 0.000 1.148 82 D CA 0.797 54.799 54.000 0.002 0.000 0.656 82 D CB -0.854 39.947 40.800 0.002 0.000 1.050 82 D HN 0.417 nan 8.370 nan 0.000 0.426 83 R N 1.005 121.509 120.500 0.007 0.000 2.343 83 R HA 0.227 4.564 4.340 -0.006 0.000 0.326 83 R C 0.596 176.892 176.300 -0.007 0.000 1.055 83 R CA 0.196 56.305 56.100 0.015 0.000 0.961 83 R CB 0.732 31.043 30.300 0.017 0.000 0.978 83 R HN 0.039 nan 8.270 nan 0.000 0.443 84 K N 4.498 124.895 120.400 -0.005 0.000 2.389 84 K HA 0.338 4.654 4.320 -0.006 0.000 0.261 84 K C -0.310 176.274 176.600 -0.025 0.000 1.014 84 K CA -0.278 55.997 56.287 -0.019 0.000 0.920 84 K CB 1.326 33.816 32.500 -0.016 0.000 1.149 84 K HN 0.396 nan 8.250 nan 0.000 0.444 85 I N 3.175 123.713 120.570 -0.053 0.000 2.353 85 I HA 0.256 4.422 4.170 -0.006 0.000 0.293 85 I C -0.208 175.859 176.117 -0.082 0.000 0.992 85 I CA -0.638 60.611 61.300 -0.086 0.000 1.268 85 I CB 0.974 38.881 38.000 -0.154 0.000 1.387 85 I HN 0.338 nan 8.210 nan 0.000 0.478 86 K N 6.043 126.399 120.400 -0.074 0.000 2.443 86 K HA 0.345 4.661 4.320 -0.006 0.000 0.252 86 K C -0.975 175.585 176.600 -0.066 0.000 0.933 86 K CA -1.104 55.149 56.287 -0.056 0.000 0.792 86 K CB 2.159 34.645 32.500 -0.024 0.000 1.185 86 K HN 0.418 nan 8.250 nan 0.000 0.425 87 K N 2.852 123.216 120.400 -0.060 0.000 2.292 87 K HA 0.102 4.418 4.320 -0.006 0.000 0.290 87 K C 0.421 177.034 176.600 0.022 0.000 1.083 87 K CA -0.196 56.070 56.287 -0.035 0.000 0.918 87 K CB 0.808 33.300 32.500 -0.013 0.000 1.089 87 K HN 0.291 nan 8.250 nan 0.000 0.473 88 V N 1.749 121.692 119.914 0.048 0.000 2.407 88 V HA -0.145 3.971 4.120 -0.006 0.000 0.245 88 V C 1.103 177.245 176.094 0.080 0.000 1.041 88 V CA 1.825 64.163 62.300 0.063 0.000 1.040 88 V CB -0.492 31.377 31.823 0.077 0.000 0.671 88 V HN 1.029 nan 8.190 nan 0.000 0.455 89 S N -2.344 113.426 115.700 0.117 0.000 2.672 89 S HA 0.354 4.821 4.470 -0.006 0.000 0.271 89 S C 0.316 175.012 174.600 0.160 0.000 1.171 89 S CA -0.650 57.618 58.200 0.114 0.000 0.817 89 S CB 1.562 64.820 63.200 0.098 0.000 1.150 89 S HN 0.103 nan 8.310 nan 0.000 0.478 90 K N 1.139 121.612 120.400 0.122 0.000 2.052 90 K HA -0.192 4.125 4.320 -0.006 0.000 0.215 90 K C 0.692 177.389 176.600 0.161 0.000 1.053 90 K CA 2.393 58.752 56.287 0.120 0.000 0.934 90 K CB -0.610 31.926 32.500 0.061 0.000 0.717 90 K HN 0.657 nan 8.250 nan 0.000 0.450 91 N N 0.230 119.008 118.700 0.130 0.000 2.338 91 N HA 0.073 4.810 4.740 -0.006 0.000 0.251 91 N C -1.046 174.638 175.510 0.290 0.000 1.199 91 N CA -0.188 52.896 53.050 0.057 0.000 0.879 91 N CB 0.764 39.212 38.487 -0.064 0.000 1.159 91 N HN -0.011 nan 8.380 nan 0.000 0.514 92 K N 1.111 121.780 120.400 0.448 0.000 2.578 92 K HA 0.339 4.656 4.320 -0.006 0.000 0.250 92 K C -1.474 175.310 176.600 0.308 0.000 0.955 92 K CA -0.547 55.986 56.287 0.411 0.000 0.825 92 K CB 1.102 33.735 32.500 0.222 0.000 1.151 92 K HN -0.152 nan 8.250 nan 0.000 0.432 93 K N 2.676 123.211 120.400 0.226 0.000 2.318 93 K HA 0.467 4.783 4.320 -0.006 0.000 0.249 93 K C -1.111 175.547 176.600 0.097 0.000 0.942 93 K CA -1.109 55.151 56.287 -0.045 0.000 0.808 93 K CB 2.271 34.453 32.500 -0.531 0.000 1.189 93 K HN 0.495 nan 8.250 nan 0.000 0.428 94 R N 1.777 122.310 120.500 0.055 0.000 2.621 94 R HA 0.475 4.812 4.340 -0.006 0.000 0.292 94 R C -1.589 174.764 176.300 0.089 0.000 0.969 94 R CA -0.589 55.578 56.100 0.111 0.000 0.887 94 R CB 1.539 31.882 30.300 0.072 0.000 1.180 94 R HN 0.332 nan 8.270 nan 0.000 0.450 95 V N 4.009 124.024 119.914 0.168 0.000 2.444 95 V HA 0.338 4.454 4.120 -0.006 0.000 0.294 95 V C -0.741 175.390 176.094 0.061 0.000 1.022 95 V CA -0.800 61.585 62.300 0.141 0.000 0.850 95 V CB 1.755 33.751 31.823 0.288 0.000 0.992 95 V HN 0.798 nan 8.190 nan 0.000 0.426 96 D N 3.788 124.192 120.400 0.006 0.000 2.217 96 D HA 0.795 5.432 4.640 -0.006 0.000 0.243 96 D C -0.116 176.161 176.300 -0.038 0.000 1.054 96 D CA 0.084 54.054 54.000 -0.050 0.000 0.838 96 D CB 2.684 43.462 40.800 -0.038 0.000 1.162 96 D HN 0.760 nan 8.370 nan 0.000 0.472 97 A N 1.926 124.699 122.820 -0.079 0.000 2.581 97 A HA 0.429 4.746 4.320 -0.006 0.000 0.290 97 A C -1.367 176.201 177.584 -0.028 0.000 1.119 97 A CA -0.693 51.326 52.037 -0.029 0.000 0.670 97 A CB 1.783 20.800 19.000 0.029 0.000 1.280 97 A HN 0.292 nan 8.150 nan 0.000 0.425 98 Q N 0.842 120.650 119.800 0.013 0.000 2.340 98 Q HA 0.314 4.651 4.340 -0.006 0.000 0.259 98 Q C -1.779 174.286 176.000 0.108 0.000 0.964 98 Q CA 0.104 55.932 55.803 0.042 0.000 0.900 98 Q CB 1.014 29.773 28.738 0.034 0.000 1.228 98 Q HN 0.652 nan 8.270 nan 0.000 0.449 99 Y N 3.096 123.389 120.300 -0.012 0.000 2.404 99 Y HA 0.280 4.828 4.550 -0.003 0.000 0.344 99 Y C -0.350 175.561 175.900 0.018 0.000 0.970 99 Y CA -0.584 57.534 58.100 0.030 0.000 1.180 99 Y CB 0.790 39.262 38.460 0.020 0.000 1.138 99 Y HN 0.294 nan 8.280 nan 0.000 0.510 100 K N 7.972 128.588 120.400 0.360 0.000 2.323 100 K HA 0.527 4.843 4.320 -0.006 0.000 0.259 100 K C -1.364 175.350 176.600 0.190 0.000 0.947 100 K CA -0.566 55.837 56.287 0.192 0.000 0.819 100 K CB 2.205 34.769 32.500 0.107 0.000 1.109 100 K HN 0.599 nan 8.250 nan 0.000 0.429 101 I N 2.878 123.506 120.570 0.096 0.000 2.466 101 I HA 0.282 4.449 4.170 -0.006 0.000 0.289 101 I C -0.503 175.620 176.117 0.011 0.000 1.026 101 I CA -0.965 60.358 61.300 0.038 0.000 1.078 101 I CB 1.855 39.832 38.000 -0.037 0.000 1.249 101 I HN 0.337 nan 8.210 nan 0.000 0.429 102 K N 4.442 124.843 120.400 0.002 0.000 2.172 102 K HA 0.626 4.943 4.320 -0.006 0.000 0.276 102 K C -0.119 176.479 176.600 -0.003 0.000 1.013 102 K CA -0.446 55.845 56.287 0.006 0.000 0.913 102 K CB 1.755 34.258 32.500 0.005 0.000 1.055 102 K HN 0.761 nan 8.250 nan 0.000 0.461 103 T N -1.653 112.911 114.554 0.018 0.000 2.787 103 T HA 0.219 4.566 4.350 -0.006 0.000 0.297 103 T C 0.499 175.198 174.700 -0.002 0.000 1.221 103 T CA -0.927 61.189 62.100 0.028 0.000 1.006 103 T CB 0.988 69.912 68.868 0.093 0.000 1.328 103 T HN 0.323 nan 8.240 nan 0.000 0.509 104 N N -0.422 118.240 118.700 -0.063 0.000 2.364 104 N HA -0.010 4.727 4.740 -0.006 0.000 0.183 104 N C 0.708 175.972 175.510 -0.409 0.000 1.022 104 N CA 1.224 54.117 53.050 -0.263 0.000 0.883 104 N CB -0.481 37.732 38.487 -0.457 0.000 0.965 104 N HN 0.644 nan 8.380 nan 0.000 0.438 105 Y N -0.790 119.451 120.300 -0.098 0.000 2.449 105 Y HA 0.406 4.953 4.550 -0.006 0.000 0.254 105 Y C 1.525 177.481 175.900 0.092 0.000 1.140 105 Y CA 0.178 58.196 58.100 -0.136 0.000 1.272 105 Y CB 0.637 38.941 38.460 -0.259 0.000 1.114 105 Y HN -0.023 nan 8.280 nan 0.000 0.525 106 G N -0.122 108.780 108.800 0.171 0.000 2.347 106 G HA2 -0.104 3.853 3.960 -0.006 0.000 0.341 106 G HA3 -0.104 3.853 3.960 -0.006 0.000 0.341 106 G C -1.675 173.285 174.900 0.100 0.000 1.287 106 G CA -1.242 43.945 45.100 0.146 0.000 0.984 106 G HN -0.045 nan 8.290 nan 0.000 0.526 107 N N -0.442 118.302 118.700 0.074 0.000 2.487 107 N HA 0.606 5.343 4.740 -0.006 0.000 0.292 107 N C -0.350 175.184 175.510 0.040 0.000 1.108 107 N CA -0.223 52.856 53.050 0.049 0.000 0.956 107 N CB 1.712 40.222 38.487 0.038 0.000 1.176 107 N HN 0.489 nan 8.380 nan 0.000 0.484 108 I N 0.997 121.580 120.570 0.022 0.000 2.354 108 I HA 0.136 4.303 4.170 -0.006 0.000 0.286 108 I C -0.416 175.702 176.117 0.002 0.000 1.007 108 I CA -0.493 60.804 61.300 -0.004 0.000 1.167 108 I CB 1.200 39.175 38.000 -0.041 0.000 1.320 108 I HN 0.260 nan 8.210 nan 0.000 0.458 109 D N 7.539 127.939 120.400 0.001 0.000 2.420 109 D HA 0.411 5.047 4.640 -0.006 0.000 0.255 109 D C -0.656 175.640 176.300 -0.006 0.000 1.185 109 D CA -0.362 53.648 54.000 0.017 0.000 0.904 109 D CB 0.885 41.698 40.800 0.021 0.000 1.102 109 D HN 0.401 nan 8.370 nan 0.000 0.534 110 R N 2.343 122.836 120.500 -0.011 0.000 2.795 110 R HA 0.466 4.803 4.340 -0.006 0.000 0.275 110 R C -0.450 175.837 176.300 -0.022 0.000 0.981 110 R CA -0.978 55.095 56.100 -0.044 0.000 0.917 110 R CB 1.302 31.534 30.300 -0.114 0.000 1.202 110 R HN 0.206 nan 8.270 nan 0.000 0.469 111 N N 0.282 118.954 118.700 -0.047 0.000 2.508 111 N HA 0.278 5.014 4.740 -0.006 0.000 0.264 111 N C -0.679 174.775 175.510 -0.093 0.000 1.216 111 N CA -0.217 52.800 53.050 -0.055 0.000 0.943 111 N CB 1.019 39.471 38.487 -0.058 0.000 1.113 111 N HN 0.344 nan 8.380 nan 0.000 0.447 112 V N -1.434 118.393 119.914 -0.144 0.000 3.114 112 V HA 0.586 4.702 4.120 -0.006 0.000 0.308 112 V C -1.083 174.780 176.094 -0.385 0.000 1.168 112 V CA -1.007 61.132 62.300 -0.269 0.000 1.015 112 V CB 2.035 33.662 31.823 -0.327 0.000 1.050 112 V HN 0.636 nan 8.190 nan 0.000 0.433 113 Q N 1.556 121.113 119.800 -0.405 0.000 2.310 113 Q HA 0.621 4.957 4.340 -0.006 0.000 0.270 113 Q C -2.128 173.690 176.000 -0.303 0.000 1.025 113 Q CA -0.544 55.083 55.803 -0.294 0.000 0.772 113 Q CB 1.975 30.642 28.738 -0.119 0.000 1.253 113 Q HN 0.799 nan 8.270 nan 0.000 0.450 114 F N 2.639 122.621 119.950 0.054 0.000 2.436 114 F HA 0.471 4.994 4.527 -0.007 0.000 0.340 114 F C 0.336 176.179 175.800 0.072 0.000 1.113 114 F CA -1.048 56.974 58.000 0.035 0.000 1.022 114 F CB 1.431 40.519 39.000 0.147 0.000 1.128 114 F HN 0.403 nan 8.300 nan 0.000 0.466 115 N N 3.490 122.274 118.700 0.140 0.000 2.400 115 N HA 0.438 5.174 4.740 -0.006 0.000 0.288 115 N C -1.357 174.133 175.510 -0.033 0.000 1.024 115 N CA -0.365 52.759 53.050 0.122 0.000 0.894 115 N CB 1.877 40.413 38.487 0.083 0.000 1.173 115 N HN 0.349 nan 8.380 nan 0.000 0.487 116 F N 0.371 120.423 119.950 0.171 0.000 2.532 116 F HA 0.476 5.001 4.527 -0.004 0.000 0.321 116 F C 0.321 176.365 175.800 0.408 0.000 1.089 116 F CA -0.967 57.187 58.000 0.256 0.000 0.926 116 F CB 1.734 40.860 39.000 0.210 0.000 1.168 116 F HN 0.105 nan 8.300 nan 0.000 0.459 117 V N 0.049 120.286 119.914 0.538 0.000 2.735 117 V HA 0.627 4.743 4.120 -0.006 0.000 0.310 117 V C -0.850 175.326 176.094 0.136 0.000 1.061 117 V CA -1.297 61.220 62.300 0.362 0.000 0.913 117 V CB 1.730 33.658 31.823 0.175 0.000 1.005 117 V HN 0.698 nan 8.190 nan 0.000 0.428 118 K N 2.408 122.630 120.400 -0.296 0.000 2.258 118 K HA 0.477 4.794 4.320 -0.006 0.000 0.284 118 K C 0.311 176.736 176.600 -0.292 0.000 1.051 118 K CA 0.022 55.907 56.287 -0.669 0.000 0.923 118 K CB 1.062 32.926 32.500 -1.060 0.000 1.046 118 K HN 0.939 nan 8.250 nan 0.000 0.474 119 E N 1.561 121.631 120.200 -0.217 0.000 3.312 119 E HA -0.040 4.307 4.350 -0.006 0.000 0.178 119 E C -0.415 176.113 176.600 -0.121 0.000 1.204 119 E CA -0.054 56.271 56.400 -0.125 0.000 1.335 119 E CB 0.269 29.938 29.700 -0.053 0.000 1.680 119 E HN 0.713 nan 8.360 nan 0.000 0.503 120 D N 0.320 120.662 120.400 -0.096 0.000 3.072 120 D HA 0.151 4.788 4.640 -0.006 0.000 0.250 120 D C 0.900 177.146 176.300 -0.090 0.000 1.304 120 D CA 0.333 54.285 54.000 -0.081 0.000 0.861 120 D CB 0.389 41.158 40.800 -0.051 0.000 1.062 120 D HN 0.480 nan 8.370 nan 0.000 0.481 121 G N 0.772 109.493 108.800 -0.132 0.000 2.184 121 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.264 121 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.264 121 G C 0.252 175.057 174.900 -0.158 0.000 0.975 121 G CA 0.675 45.694 45.100 -0.136 0.000 0.642 121 G HN 0.584 nan 8.290 nan 0.000 0.536 122 M N -2.580 116.919 119.600 -0.167 0.000 2.593 122 M HA 0.672 5.148 4.480 -0.006 0.000 0.290 122 M C -0.901 175.311 176.300 -0.147 0.000 1.244 122 M CA -1.368 53.860 55.300 -0.121 0.000 0.857 122 M CB 1.225 33.823 32.600 -0.003 0.000 1.738 122 M HN 0.001 nan 8.290 nan 0.000 0.461 123 W N 2.521 123.860 121.300 0.064 0.000 2.419 123 W HA 0.361 5.018 4.660 -0.005 0.000 0.312 123 W C 0.041 176.692 176.519 0.221 0.000 1.323 123 W CA -0.062 57.360 57.345 0.129 0.000 1.293 123 W CB 0.525 30.027 29.460 0.070 0.000 1.324 123 W HN 0.317 nan 8.180 nan 0.000 0.512 124 K N 3.711 124.374 120.400 0.438 0.000 2.208 124 K HA 0.442 4.759 4.320 -0.006 0.000 0.247 124 K C -0.645 176.097 176.600 0.237 0.000 0.953 124 K CA -1.219 55.249 56.287 0.303 0.000 0.837 124 K CB 2.069 34.649 32.500 0.134 0.000 1.131 124 K HN 0.443 nan 8.250 nan 0.000 0.431 125 L N 2.243 123.458 121.223 -0.012 0.000 2.319 125 L HA 0.081 4.417 4.340 -0.006 0.000 0.280 125 L C -0.024 176.743 176.870 -0.170 0.000 1.099 125 L CA -0.091 54.471 54.840 -0.463 0.000 0.828 125 L CB 0.616 42.471 42.059 -0.339 0.000 1.150 125 L HN 0.538 nan 8.230 nan 0.000 0.442 126 D N 5.642 125.927 120.400 -0.192 0.000 2.619 126 D HA 0.007 4.644 4.640 -0.006 0.000 0.224 126 D C -0.201 176.128 176.300 0.048 0.000 1.133 126 D CA -0.331 53.665 54.000 -0.006 0.000 1.017 126 D CB -0.200 40.609 40.800 0.016 0.000 1.077 126 D HN 0.376 nan 8.370 nan 0.000 0.503 127 W N 3.390 124.628 121.300 -0.104 0.000 2.314 127 W HA 0.107 4.763 4.660 -0.007 0.000 0.339 127 W C 0.044 176.546 176.519 -0.029 0.000 1.293 127 W CA 0.311 57.615 57.345 -0.068 0.000 1.288 127 W CB 0.431 29.850 29.460 -0.069 0.000 1.186 127 W HN 0.360 nan 8.180 nan 0.000 0.566 128 D N 1.294 121.374 120.400 -0.535 0.000 2.626 128 D HA 0.124 4.761 4.640 -0.006 0.000 0.278 128 D C 0.024 175.576 176.300 -1.247 0.000 1.211 128 D CA -0.625 53.066 54.000 -0.516 0.000 0.903 128 D CB 0.481 41.204 40.800 -0.128 0.000 1.408 128 D HN 0.468 nan 8.370 nan 0.000 0.454 129 H N -0.755 117.935 119.070 -0.634 0.000 2.560 129 H HA 0.111 4.664 4.556 -0.005 0.000 0.283 129 H C 1.232 176.369 175.328 -0.318 0.000 1.028 129 H CA 1.386 57.142 56.048 -0.486 0.000 1.221 129 H CB 0.137 29.819 29.762 -0.133 0.000 1.363 129 H HN 0.223 nan 8.280 nan 0.000 0.594 130 S N -0.670 114.919 115.700 -0.186 0.000 2.522 130 S HA -0.038 4.429 4.470 -0.006 0.000 0.227 130 S C 2.078 176.731 174.600 0.088 0.000 0.986 130 S CA 0.251 58.413 58.200 -0.063 0.000 0.929 130 S CB 0.083 63.246 63.200 -0.061 0.000 0.769 130 S HN 0.214 nan 8.310 nan 0.000 0.529 131 V N 1.539 121.412 119.914 -0.067 0.000 2.667 131 V HA -0.078 4.039 4.120 -0.006 0.000 0.252 131 V C 1.771 178.052 176.094 0.312 0.000 1.065 131 V CA 1.310 63.694 62.300 0.140 0.000 1.083 131 V CB -0.475 31.086 31.823 -0.437 0.000 0.692 131 V HN 0.495 nan 8.190 nan 0.000 0.468 132 I N -0.915 119.719 120.570 0.107 0.000 2.364 132 I HA 0.055 4.221 4.170 -0.006 0.000 0.241 132 I C 0.500 176.734 176.117 0.195 0.000 1.082 132 I CA 0.978 62.395 61.300 0.194 0.000 1.401 132 I CB 0.239 38.274 38.000 0.059 0.000 1.126 132 I HN 0.090 nan 8.210 nan 0.000 0.429 133 I N 2.285 122.862 120.570 0.012 0.000 2.478 133 I HA 0.292 4.458 4.170 -0.006 0.000 0.287 133 I C -2.556 173.422 176.117 -0.231 0.000 1.042 133 I CA -2.418 58.793 61.300 -0.148 0.000 1.067 133 I CB 1.640 39.620 38.000 -0.034 0.000 1.233 133 I HN -0.156 nan 8.210 nan 0.000 0.431 134 P HA 0.105 nan 4.420 nan 0.000 0.263 134 P C 0.804 177.961 177.300 -0.237 0.000 1.195 134 P CA 0.926 63.860 63.100 -0.278 0.000 0.762 134 P CB 0.889 32.410 31.700 -0.299 0.000 0.799 135 G N 2.490 111.174 108.800 -0.193 0.000 2.232 135 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.226 135 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.226 135 G C 0.164 175.046 174.900 -0.030 0.000 0.996 135 G CA 0.005 44.961 45.100 -0.240 0.000 0.626 135 G HN 0.572 nan 8.290 nan 0.000 0.509 136 M N 1.259 120.844 119.600 -0.024 0.000 2.241 136 M HA 0.532 5.008 4.480 -0.006 0.000 0.335 136 M C 0.520 176.841 176.300 0.036 0.000 1.122 136 M CA 0.367 55.684 55.300 0.028 0.000 1.164 136 M CB 0.656 33.276 32.600 0.033 0.000 1.459 136 M HN 0.412 nan 8.290 nan 0.000 0.461 137 Q N 1.762 121.564 119.800 0.004 0.000 2.892 137 Q HA 0.429 4.766 4.340 -0.006 0.000 0.307 137 Q C -1.008 174.852 176.000 -0.232 0.000 1.039 137 Q CA -1.278 54.514 55.803 -0.017 0.000 0.792 137 Q CB 1.256 29.984 28.738 -0.017 0.000 1.504 137 Q HN 0.520 nan 8.270 nan 0.000 0.487 138 K N 0.675 120.957 120.400 -0.196 0.000 2.219 138 K HA 0.046 4.362 4.320 -0.006 0.000 0.258 138 K C -0.468 175.980 176.600 -0.253 0.000 1.008 138 K CA 0.090 56.149 56.287 -0.379 0.000 0.928 138 K CB 0.165 32.654 32.500 -0.018 0.000 0.983 138 K HN 0.627 nan 8.250 nan 0.000 0.484 139 D N 0.579 120.840 120.400 -0.232 0.000 2.723 139 D HA -0.169 4.467 4.640 -0.006 0.000 0.236 139 D C -0.625 175.604 176.300 -0.119 0.000 1.138 139 D CA 1.047 54.973 54.000 -0.123 0.000 0.676 139 D CB -0.718 40.041 40.800 -0.069 0.000 1.069 139 D HN 0.632 nan 8.370 nan 0.000 0.430 140 Q N -0.817 118.892 119.800 -0.153 0.000 2.484 140 Q HA 0.693 5.029 4.340 -0.006 0.000 0.285 140 Q C -0.483 175.480 176.000 -0.062 0.000 1.097 140 Q CA -0.824 54.916 55.803 -0.106 0.000 0.802 140 Q CB 2.273 30.948 28.738 -0.106 0.000 1.444 140 Q HN 0.146 nan 8.270 nan 0.000 0.429 141 S N 0.134 115.813 115.700 -0.035 0.000 2.595 141 S HA 0.609 5.076 4.470 -0.006 0.000 0.281 141 S C -0.762 173.878 174.600 0.067 0.000 1.117 141 S CA -0.818 57.412 58.200 0.050 0.000 0.873 141 S CB 1.195 64.491 63.200 0.160 0.000 1.108 141 S HN 0.418 nan 8.310 nan 0.000 0.477 142 I N 2.418 123.061 120.570 0.123 0.000 2.304 142 I HA 0.318 4.484 4.170 -0.006 0.000 0.291 142 I C 0.281 176.529 176.117 0.217 0.000 1.018 142 I CA -0.168 61.198 61.300 0.109 0.000 1.260 142 I CB -0.030 38.010 38.000 0.067 0.000 1.390 142 I HN 0.721 nan 8.210 nan 0.000 0.475 143 H N 6.514 125.559 119.070 -0.041 0.000 2.479 143 H HA 0.601 5.154 4.556 -0.006 0.000 0.335 143 H C -0.554 174.717 175.328 -0.095 0.000 1.142 143 H CA -0.814 55.201 56.048 -0.055 0.000 1.234 143 H CB 2.671 32.409 29.762 -0.040 0.000 1.503 143 H HN 0.390 nan 8.280 nan 0.000 0.510 144 I N 3.326 123.876 120.570 -0.035 0.000 2.439 144 I HA 0.128 4.294 4.170 -0.006 0.000 0.283 144 I C -0.671 175.398 176.117 -0.079 0.000 1.023 144 I CA -0.605 60.603 61.300 -0.154 0.000 1.100 144 I CB 1.495 39.318 38.000 -0.296 0.000 1.238 144 I HN 0.433 nan 8.210 nan 0.000 0.445 145 E N 5.186 125.375 120.200 -0.018 0.000 2.183 145 E HA 0.292 4.639 4.350 -0.006 0.000 0.271 145 E C -0.889 175.751 176.600 0.066 0.000 0.919 145 E CA -0.703 55.709 56.400 0.021 0.000 0.781 145 E CB 2.491 32.217 29.700 0.043 0.000 1.140 145 E HN 0.470 nan 8.360 nan 0.000 0.402 146 N N 3.285 122.022 118.700 0.062 0.000 2.499 146 N HA 0.163 4.900 4.740 -0.006 0.000 0.281 146 N C -0.897 174.659 175.510 0.078 0.000 1.098 146 N CA -0.236 52.874 53.050 0.100 0.000 0.979 146 N CB 0.703 39.235 38.487 0.075 0.000 1.121 146 N HN 0.377 nan 8.380 nan 0.000 0.466 147 L N 3.333 124.609 121.223 0.088 0.000 2.272 147 L HA 0.296 4.633 4.340 -0.006 0.000 0.284 147 L C 0.769 177.672 176.870 0.054 0.000 1.045 147 L CA -0.599 54.272 54.840 0.051 0.000 0.842 147 L CB 0.848 42.924 42.059 0.028 0.000 1.224 147 L HN 0.417 nan 8.230 nan 0.000 0.430 148 K N 2.571 123.000 120.400 0.048 0.000 2.412 148 K HA 0.194 4.511 4.320 -0.006 0.000 0.281 148 K C 0.184 176.820 176.600 0.059 0.000 1.027 148 K CA -0.136 56.185 56.287 0.058 0.000 0.989 148 K CB 0.748 33.272 32.500 0.041 0.000 0.935 148 K HN 0.675 nan 8.250 nan 0.000 0.475 149 S N 2.734 118.499 115.700 0.108 0.000 2.718 149 S HA 0.438 4.904 4.470 -0.006 0.000 0.300 149 S C -0.744 173.882 174.600 0.043 0.000 1.117 149 S CA -0.979 57.289 58.200 0.114 0.000 1.002 149 S CB 1.755 65.081 63.200 0.210 0.000 1.092 149 S HN 0.648 nan 8.310 nan 0.000 0.542 150 E N 0.121 120.250 120.200 -0.118 0.000 2.266 150 E HA 0.350 4.696 4.350 -0.006 0.000 0.268 150 E C -0.717 175.526 176.600 -0.594 0.000 0.879 150 E CA -0.812 55.372 56.400 -0.359 0.000 0.762 150 E CB 2.207 31.805 29.700 -0.171 0.000 1.199 150 E HN 0.590 nan 8.360 nan 0.000 0.422 151 R N 1.052 121.030 120.500 -0.870 0.000 2.679 151 R HA 0.128 4.465 4.340 -0.006 0.000 0.268 151 R C 0.292 176.507 176.300 -0.141 0.000 1.044 151 R CA 0.181 56.030 56.100 -0.419 0.000 1.105 151 R CB 0.392 30.590 30.300 -0.170 0.000 0.989 151 R HN 0.677 nan 8.270 nan 0.000 0.447 152 G N 2.550 111.338 108.800 -0.020 0.000 2.594 152 G HA2 0.076 4.032 3.960 -0.006 0.000 0.243 152 G HA3 0.076 4.032 3.960 -0.006 0.000 0.243 152 G C -0.694 174.204 174.900 -0.004 0.000 1.229 152 G CA -0.499 44.598 45.100 -0.005 0.000 0.843 152 G HN 0.558 nan 8.290 nan 0.000 0.578 153 K N -0.193 120.202 120.400 -0.009 0.000 2.087 153 K HA 0.410 4.726 4.320 -0.006 0.000 0.255 153 K C -0.436 176.172 176.600 0.014 0.000 0.988 153 K CA -0.379 55.905 56.287 -0.005 0.000 0.915 153 K CB 1.866 34.357 32.500 -0.016 0.000 1.043 153 K HN 0.279 nan 8.250 nan 0.000 0.457 154 I N 3.350 123.937 120.570 0.027 0.000 2.339 154 I HA 0.257 4.424 4.170 -0.006 0.000 0.290 154 I C -0.503 175.626 176.117 0.021 0.000 0.994 154 I CA -0.541 60.781 61.300 0.036 0.000 1.191 154 I CB 0.827 38.871 38.000 0.073 0.000 1.343 154 I HN 0.252 nan 8.210 nan 0.000 0.458 155 L N 5.158 126.385 121.223 0.005 0.000 2.330 155 L HA 0.493 4.830 4.340 -0.006 0.000 0.271 155 L C -0.208 176.657 176.870 -0.008 0.000 1.013 155 L CA -1.007 53.832 54.840 -0.002 0.000 0.816 155 L CB 1.672 43.726 42.059 -0.009 0.000 1.287 155 L HN 0.572 nan 8.230 nan 0.000 0.435 156 D N 1.253 121.648 120.400 -0.009 0.000 2.433 156 D HA 0.049 4.686 4.640 -0.006 0.000 0.255 156 D C 0.997 177.284 176.300 -0.021 0.000 1.226 156 D CA -0.554 53.436 54.000 -0.016 0.000 1.015 156 D CB 0.694 41.486 40.800 -0.013 0.000 1.091 156 D HN 0.599 nan 8.370 nan 0.000 0.527 157 R N -0.112 120.372 120.500 -0.027 0.000 2.200 157 R HA -0.079 4.257 4.340 -0.006 0.000 0.234 157 R C 0.197 176.477 176.300 -0.034 0.000 1.127 157 R CA 0.978 57.057 56.100 -0.034 0.000 0.989 157 R CB -0.499 29.774 30.300 -0.046 0.000 0.869 157 R HN 0.253 nan 8.270 nan 0.000 0.459 158 N N 0.633 119.316 118.700 -0.027 0.000 2.275 158 N HA 0.068 4.804 4.740 -0.006 0.000 0.236 158 N C -0.630 174.869 175.510 -0.020 0.000 1.154 158 N CA -0.066 52.968 53.050 -0.027 0.000 0.866 158 N CB 0.667 39.139 38.487 -0.026 0.000 1.093 158 N HN 0.235 nan 8.380 nan 0.000 0.515 159 N N -0.659 118.030 118.700 -0.017 0.000 2.878 159 N HA -0.138 4.598 4.740 -0.006 0.000 0.247 159 N C -0.428 175.076 175.510 -0.009 0.000 1.021 159 N CA 0.334 53.375 53.050 -0.014 0.000 0.873 159 N CB -1.526 36.952 38.487 -0.015 0.000 1.128 159 N HN 0.020 nan 8.380 nan 0.000 0.571 160 V N 1.748 121.658 119.914 -0.007 0.000 2.585 160 V HA -0.011 4.105 4.120 -0.006 0.000 0.296 160 V C 1.085 177.179 176.094 0.001 0.000 1.035 160 V CA 0.173 62.472 62.300 -0.002 0.000 1.084 160 V CB 0.838 32.662 31.823 0.001 0.000 0.953 160 V HN 0.064 nan 8.190 nan 0.000 0.483 161 E N 4.593 124.795 120.200 0.003 0.000 2.257 161 E HA 0.203 4.549 4.350 -0.006 0.000 0.278 161 E C 0.284 176.896 176.600 0.019 0.000 1.049 161 E CA -0.210 56.194 56.400 0.006 0.000 0.876 161 E CB 1.003 30.702 29.700 -0.002 0.000 1.035 161 E HN 0.548 nan 8.360 nan 0.000 0.419 162 L N 1.547 122.789 121.223 0.032 0.000 2.470 162 L HA 0.301 4.637 4.340 -0.006 0.000 0.219 162 L C 0.648 177.593 176.870 0.124 0.000 1.071 162 L CA 0.065 54.945 54.840 0.066 0.000 0.850 162 L CB 0.456 42.547 42.059 0.055 0.000 1.040 162 L HN 0.414 nan 8.230 nan 0.000 0.475 163 A N 0.993 123.853 122.820 0.066 0.000 2.437 163 A HA 0.652 4.969 4.320 -0.006 0.000 0.293 163 A C -1.122 176.422 177.584 -0.066 0.000 1.038 163 A CA -0.523 51.511 52.037 -0.005 0.000 0.708 163 A CB 1.139 20.212 19.000 0.121 0.000 1.251 163 A HN 0.276 nan 8.150 nan 0.000 0.409 164 N N 0.106 118.721 118.700 -0.141 0.000 3.439 164 N HA 0.501 5.238 4.740 -0.006 0.000 0.313 164 N C -0.993 174.448 175.510 -0.116 0.000 1.598 164 N CA -0.542 52.450 53.050 -0.097 0.000 0.830 164 N CB 0.518 38.969 38.487 -0.059 0.000 1.849 164 N HN 0.173 nan 8.380 nan 0.000 0.598 165 T N -0.343 114.162 114.554 -0.082 0.000 2.733 165 T HA 0.692 5.039 4.350 -0.006 0.000 0.294 165 T C 0.314 174.978 174.700 -0.059 0.000 0.956 165 T CA -0.118 61.939 62.100 -0.072 0.000 0.987 165 T CB 0.446 69.274 68.868 -0.066 0.000 0.920 165 T HN 0.678 nan 8.240 nan 0.000 0.470 166 G N 2.201 110.969 108.800 -0.054 0.000 3.122 166 G HA2 0.694 4.650 3.960 -0.006 0.000 0.180 166 G HA3 0.694 4.650 3.960 -0.006 0.000 0.180 166 G C -0.775 174.089 174.900 -0.060 0.000 1.279 166 G CA -0.546 44.527 45.100 -0.046 0.000 0.987 166 G HN 0.578 nan 8.290 nan 0.000 0.589 167 T N -0.264 114.245 114.554 -0.075 0.000 2.887 167 T HA 0.738 5.085 4.350 -0.006 0.000 0.288 167 T C -0.290 174.306 174.700 -0.174 0.000 1.021 167 T CA 0.182 62.192 62.100 -0.151 0.000 1.000 167 T CB 1.674 70.438 68.868 -0.172 0.000 1.034 167 T HN 1.067 nan 8.240 nan 0.000 0.467 168 A N 1.729 124.375 122.820 -0.290 0.000 2.583 168 A HA 0.851 5.167 4.320 -0.006 0.000 0.289 168 A C -2.235 175.063 177.584 -0.477 0.000 1.151 168 A CA -0.820 51.069 52.037 -0.246 0.000 0.695 168 A CB 1.204 20.093 19.000 -0.184 0.000 1.290 168 A HN 0.749 nan 8.150 nan 0.000 0.419 169 Y N 0.582 120.804 120.300 -0.130 0.000 2.350 169 Y HA 0.447 4.994 4.550 -0.006 0.000 0.338 169 Y C 0.189 176.056 175.900 -0.056 0.000 0.961 169 Y CA -0.357 57.700 58.100 -0.072 0.000 1.100 169 Y CB 1.837 40.272 38.460 -0.041 0.000 1.179 169 Y HN 0.670 nan 8.280 nan 0.000 0.454 170 E N 4.144 124.417 120.200 0.121 0.000 2.289 170 E HA 0.432 4.778 4.350 -0.006 0.000 0.278 170 E C -0.875 175.915 176.600 0.316 0.000 1.032 170 E CA -0.325 56.189 56.400 0.189 0.000 0.854 170 E CB 1.149 31.024 29.700 0.292 0.000 1.046 170 E HN 0.488 nan 8.360 nan 0.000 0.409 171 I N 1.968 122.695 120.570 0.262 0.000 2.404 171 I HA 0.583 4.749 4.170 -0.006 0.000 0.293 171 I C 0.594 176.860 176.117 0.249 0.000 0.992 171 I CA -0.473 60.999 61.300 0.287 0.000 1.149 171 I CB 1.758 39.901 38.000 0.239 0.000 1.315 171 I HN 0.548 nan 8.210 nan 0.000 0.446 172 G N 5.742 114.726 108.800 0.307 0.000 2.731 172 G HA2 0.742 4.698 3.960 -0.006 0.000 0.309 172 G HA3 0.742 4.698 3.960 -0.006 0.000 0.309 172 G C -1.475 173.463 174.900 0.064 0.000 1.273 172 G CA -0.617 44.484 45.100 0.002 0.000 0.798 172 G HN 0.419 nan 8.290 nan 0.000 0.509 173 I N 0.125 120.626 120.570 -0.115 0.000 2.509 173 I HA 0.478 4.644 4.170 -0.006 0.000 0.293 173 I C -0.698 175.443 176.117 0.040 0.000 1.020 173 I CA -1.054 60.243 61.300 -0.005 0.000 1.088 173 I CB 2.454 40.406 38.000 -0.081 0.000 1.267 173 I HN 0.110 nan 8.210 nan 0.000 0.430 174 V N 8.227 128.224 119.914 0.138 0.000 2.313 174 V HA 0.203 4.319 4.120 -0.006 0.000 0.278 174 V C -1.583 174.567 176.094 0.094 0.000 1.017 174 V CA -1.384 61.002 62.300 0.143 0.000 0.823 174 V CB 1.440 33.371 31.823 0.180 0.000 1.010 174 V HN 0.602 nan 8.190 nan 0.000 0.443 175 P HA -0.257 nan 4.420 nan 0.000 0.220 175 P C 1.585 178.917 177.300 0.053 0.000 1.155 175 P CA 1.670 64.804 63.100 0.057 0.000 0.880 175 P CB 0.209 31.925 31.700 0.026 0.000 0.790 176 K N -1.008 119.420 120.400 0.046 0.000 2.020 176 K HA -0.159 4.158 4.320 -0.006 0.000 0.212 176 K C 1.565 178.181 176.600 0.027 0.000 1.050 176 K CA 1.734 58.039 56.287 0.031 0.000 0.929 176 K CB -0.638 31.881 32.500 0.032 0.000 0.714 176 K HN 0.252 nan 8.250 nan 0.000 0.443 177 N N 0.345 119.075 118.700 0.050 0.000 2.467 177 N HA -0.010 4.727 4.740 -0.006 0.000 0.184 177 N C -0.048 175.516 175.510 0.089 0.000 1.106 177 N CA 0.375 53.452 53.050 0.045 0.000 0.892 177 N CB 0.436 38.972 38.487 0.083 0.000 0.969 177 N HN -0.064 nan 8.380 nan 0.000 0.454 178 V N 0.736 120.717 119.914 0.111 0.000 2.513 178 V HA 0.222 4.339 4.120 -0.006 0.000 0.299 178 V C 0.163 176.329 176.094 0.118 0.000 1.035 178 V CA -0.950 61.446 62.300 0.160 0.000 0.889 178 V CB 1.931 33.861 31.823 0.178 0.000 0.988 178 V HN 0.010 nan 8.190 nan 0.000 0.440 179 S N 3.332 119.099 115.700 0.111 0.000 2.465 179 S HA 0.219 4.685 4.470 -0.006 0.000 0.279 179 S C 0.860 175.426 174.600 -0.056 0.000 1.201 179 S CA -0.488 57.721 58.200 0.016 0.000 1.053 179 S CB 0.408 63.624 63.200 0.027 0.000 0.953 179 S HN 0.793 nan 8.310 nan 0.000 0.488 180 K N 3.824 124.065 120.400 -0.265 0.000 2.616 180 K HA 0.051 4.367 4.320 -0.006 0.000 0.192 180 K C 1.316 177.607 176.600 -0.514 0.000 1.031 180 K CA 0.757 56.553 56.287 -0.818 0.000 1.004 180 K CB 0.024 32.015 32.500 -0.849 0.000 0.810 180 K HN 0.561 nan 8.250 nan 0.000 0.497 181 K N 0.179 120.441 120.400 -0.230 0.000 2.186 181 K HA -0.051 4.265 4.320 -0.006 0.000 0.202 181 K C 0.550 177.083 176.600 -0.111 0.000 1.052 181 K CA 1.376 57.577 56.287 -0.143 0.000 0.965 181 K CB 0.293 32.741 32.500 -0.088 0.000 0.746 181 K HN 0.185 nan 8.250 nan 0.000 0.457 182 D N -0.526 119.806 120.400 -0.113 0.000 2.328 182 D HA -0.058 4.578 4.640 -0.006 0.000 0.226 182 D C 0.715 176.959 176.300 -0.093 0.000 1.066 182 D CA 0.282 54.143 54.000 -0.231 0.000 0.861 182 D CB 0.029 40.525 40.800 -0.506 0.000 0.912 182 D HN 0.099 nan 8.370 nan 0.000 0.521 183 Y N 1.978 122.171 120.300 -0.179 0.000 2.256 183 Y HA -0.201 4.346 4.550 -0.006 0.000 0.288 183 Y C 2.156 178.005 175.900 -0.086 0.000 1.155 183 Y CA 0.615 58.644 58.100 -0.118 0.000 1.203 183 Y CB -0.329 38.084 38.460 -0.078 0.000 0.980 183 Y HN 0.135 nan 8.280 nan 0.000 0.530 184 K N -0.651 119.795 120.400 0.077 0.000 2.044 184 K HA 0.034 4.351 4.320 -0.006 0.000 0.204 184 K C 2.345 178.959 176.600 0.023 0.000 1.049 184 K CA 1.160 57.473 56.287 0.042 0.000 0.945 184 K CB -0.698 31.818 32.500 0.026 0.000 0.724 184 K HN 0.049 nan 8.250 nan 0.000 0.440 185 A N 2.169 124.969 122.820 -0.033 0.000 1.877 185 A HA -0.079 4.238 4.320 -0.006 0.000 0.216 185 A C 2.271 179.912 177.584 0.095 0.000 1.186 185 A CA 1.391 53.434 52.037 0.011 0.000 0.620 185 A CB -0.725 18.218 19.000 -0.095 0.000 0.822 185 A HN 0.311 nan 8.150 nan 0.000 0.443 186 I N -0.182 120.346 120.570 -0.071 0.000 2.091 186 I HA -0.349 3.818 4.170 -0.006 0.000 0.239 186 I C 3.003 179.233 176.117 0.189 0.000 1.061 186 I CA 1.361 62.735 61.300 0.124 0.000 1.317 186 I CB -0.431 37.535 38.000 -0.057 0.000 1.031 186 I HN 0.373 nan 8.210 nan 0.000 0.401 187 A N 0.245 123.115 122.820 0.083 0.000 1.978 187 A HA -0.279 4.038 4.320 -0.006 0.000 0.220 187 A C 2.228 179.864 177.584 0.087 0.000 1.170 187 A CA 2.018 54.102 52.037 0.079 0.000 0.636 187 A CB -0.466 18.567 19.000 0.055 0.000 0.810 187 A HN 0.268 nan 8.150 nan 0.000 0.448 188 K N 0.114 120.572 120.400 0.096 0.000 1.985 188 K HA -0.180 4.137 4.320 -0.006 0.000 0.210 188 K C 2.025 178.667 176.600 0.070 0.000 1.047 188 K CA 1.893 58.227 56.287 0.079 0.000 0.932 188 K CB -0.307 32.246 32.500 0.089 0.000 0.716 188 K HN 0.419 nan 8.250 nan 0.000 0.439 189 E N 0.444 120.716 120.200 0.121 0.000 2.085 189 E HA -0.151 4.195 4.350 -0.006 0.000 0.194 189 E C 1.575 178.139 176.600 -0.060 0.000 0.994 189 E CA 1.643 58.052 56.400 0.014 0.000 0.801 189 E CB -0.256 29.451 29.700 0.013 0.000 0.743 189 E HN 0.415 nan 8.360 nan 0.000 0.453 190 L N -0.197 121.044 121.223 0.030 0.000 2.599 190 L HA 0.140 4.477 4.340 -0.006 0.000 0.230 190 L C 0.449 177.319 176.870 -0.000 0.000 1.141 190 L CA 0.501 55.349 54.840 0.013 0.000 0.877 190 L CB -0.116 42.001 42.059 0.096 0.000 1.009 190 L HN -0.019 nan 8.230 nan 0.000 0.447 191 S N 0.599 116.300 115.700 0.001 0.000 3.698 191 S HA -0.151 4.316 4.470 -0.006 0.000 0.338 191 S C 0.132 174.719 174.600 -0.022 0.000 1.089 191 S CA 0.913 59.104 58.200 -0.015 0.000 0.991 191 S CB -2.009 61.168 63.200 -0.038 0.000 0.909 191 S HN 0.569 nan 8.310 nan 0.000 0.485 192 I N -1.763 118.811 120.570 0.006 0.000 2.910 192 I HA 0.844 5.010 4.170 -0.006 0.000 0.310 192 I C 0.468 176.610 176.117 0.041 0.000 1.043 192 I CA -1.045 60.254 61.300 -0.002 0.000 1.053 192 I CB 1.999 40.032 38.000 0.056 0.000 1.242 192 I HN 0.178 nan 8.210 nan 0.000 0.452 193 S N 0.903 116.638 115.700 0.057 0.000 2.617 193 S HA 0.247 4.713 4.470 -0.006 0.000 0.269 193 S C 0.651 175.311 174.600 0.101 0.000 1.292 193 S CA -0.326 57.917 58.200 0.072 0.000 1.010 193 S CB 1.714 64.953 63.200 0.065 0.000 0.944 193 S HN 0.869 nan 8.310 nan 0.000 0.536 194 E N 0.275 120.520 120.200 0.074 0.000 2.106 194 E HA -0.185 4.162 4.350 -0.006 0.000 0.192 194 E C 1.320 177.962 176.600 0.071 0.000 0.984 194 E CA 1.138 57.581 56.400 0.073 0.000 0.806 194 E CB -0.145 29.603 29.700 0.080 0.000 0.750 194 E HN 0.855 nan 8.360 nan 0.000 0.458 195 D N -0.198 120.246 120.400 0.074 0.000 2.133 195 D HA -0.246 4.390 4.640 -0.006 0.000 0.195 195 D C 1.782 178.123 176.300 0.069 0.000 0.997 195 D CA 1.184 55.223 54.000 0.064 0.000 0.840 195 D CB -0.351 40.488 40.800 0.065 0.000 0.947 195 D HN 0.251 nan 8.370 nan 0.000 0.452 196 Y N 1.040 121.328 120.300 -0.021 0.000 2.114 196 Y HA -0.121 4.425 4.550 -0.006 0.000 0.284 196 Y C 2.339 178.201 175.900 -0.063 0.000 1.143 196 Y CA 1.602 59.682 58.100 -0.034 0.000 1.135 196 Y CB -0.555 37.887 38.460 -0.030 0.000 0.980 196 Y HN 0.010 nan 8.280 nan 0.000 0.499 197 I N 0.429 120.907 120.570 -0.153 0.000 2.151 197 I HA -0.397 3.769 4.170 -0.006 0.000 0.243 197 I C 2.603 178.547 176.117 -0.289 0.000 1.080 197 I CA 2.082 63.188 61.300 -0.323 0.000 1.339 197 I CB -0.583 37.196 38.000 -0.368 0.000 1.039 197 I HN 0.210 nan 8.210 nan 0.000 0.409 198 K N 0.835 121.166 120.400 -0.116 0.000 2.103 198 K HA -0.283 4.033 4.320 -0.006 0.000 0.207 198 K C 2.222 178.754 176.600 -0.114 0.000 1.048 198 K CA 1.761 58.029 56.287 -0.031 0.000 0.930 198 K CB -0.135 32.382 32.500 0.028 0.000 0.716 198 K HN 0.360 nan 8.250 nan 0.000 0.444 199 Q N -0.285 119.416 119.800 -0.165 0.000 2.123 199 Q HA -0.154 4.182 4.340 -0.006 0.000 0.199 199 Q C 1.923 177.764 176.000 -0.265 0.000 0.966 199 Q CA 1.044 56.740 55.803 -0.178 0.000 0.845 199 Q CB 0.224 28.883 28.738 -0.132 0.000 0.907 199 Q HN 0.353 nan 8.270 nan 0.000 0.439 200 Q N -0.346 119.212 119.800 -0.404 0.000 2.137 200 Q HA -0.048 4.288 4.340 -0.006 0.000 0.198 200 Q C 1.934 177.711 176.000 -0.373 0.000 0.960 200 Q CA 0.820 56.381 55.803 -0.403 0.000 0.847 200 Q CB -0.062 28.370 28.738 -0.509 0.000 0.915 200 Q HN 0.430 nan 8.270 nan 0.000 0.448 201 M N 0.788 120.201 119.600 -0.311 0.000 2.460 201 M HA -0.073 4.403 4.480 -0.006 0.000 0.263 201 M C 0.377 176.522 176.300 -0.258 0.000 1.071 201 M CA 0.910 56.057 55.300 -0.255 0.000 1.096 201 M CB -0.457 32.070 32.600 -0.122 0.000 1.408 201 M HN 0.017 nan 8.290 nan 0.000 0.463 202 D N 0.463 120.713 120.400 -0.250 0.000 2.463 202 D HA 0.121 4.758 4.640 -0.006 0.000 0.224 202 D C 0.150 176.283 176.300 -0.278 0.000 1.174 202 D CA 0.043 53.911 54.000 -0.220 0.000 0.829 202 D CB 0.384 41.101 40.800 -0.137 0.000 0.993 202 D HN 0.431 nan 8.370 nan 0.000 0.497 203 Q N 1.188 120.716 119.800 -0.453 0.000 2.373 203 Q HA 0.042 4.379 4.340 -0.006 0.000 0.255 203 Q C 1.696 177.364 176.000 -0.554 0.000 0.980 203 Q CA -0.286 55.194 55.803 -0.539 0.000 0.882 203 Q CB 1.112 29.324 28.738 -0.876 0.000 1.249 203 Q HN 0.126 nan 8.270 nan 0.000 0.438 204 N N 2.954 121.478 118.700 -0.293 0.000 2.132 204 N HA -0.196 4.540 4.740 -0.006 0.000 0.191 204 N C 1.046 176.506 175.510 -0.084 0.000 1.015 204 N CA 1.824 54.797 53.050 -0.128 0.000 0.864 204 N CB -0.108 38.389 38.487 0.017 0.000 1.006 204 N HN 0.854 nan 8.380 nan 0.000 0.430 205 W N 0.873 122.167 121.300 -0.009 0.000 3.047 205 W HA 0.334 4.990 4.660 -0.006 0.000 0.250 205 W C -0.215 176.300 176.519 -0.006 0.000 1.314 205 W CA -0.621 56.721 57.345 -0.005 0.000 1.540 205 W CB -0.886 28.573 29.460 -0.002 0.000 1.127 205 W HN -0.238 nan 8.180 nan 0.000 0.679 206 V N 4.610 124.309 119.914 -0.359 0.000 2.479 206 V HA -0.018 4.099 4.120 -0.006 0.000 0.281 206 V C 0.390 176.439 176.094 -0.075 0.000 1.031 206 V CA 0.534 62.671 62.300 -0.272 0.000 1.038 206 V CB 0.297 31.829 31.823 -0.484 0.000 0.981 206 V HN 0.027 nan 8.190 nan 0.000 0.478 207 Q N 2.489 122.302 119.800 0.022 0.000 2.333 207 Q HA 0.312 4.648 4.340 -0.006 0.000 0.266 207 Q C 0.783 176.796 176.000 0.023 0.000 1.053 207 Q CA -0.788 55.031 55.803 0.027 0.000 0.890 207 Q CB 1.074 29.848 28.738 0.060 0.000 1.337 207 Q HN 0.676 nan 8.270 nan 0.000 0.474 208 D N 0.654 121.066 120.400 0.020 0.000 2.182 208 D HA -0.173 4.463 4.640 -0.006 0.000 0.201 208 D C 0.564 176.889 176.300 0.042 0.000 0.986 208 D CA 1.458 55.471 54.000 0.021 0.000 0.847 208 D CB 0.270 41.078 40.800 0.014 0.000 0.942 208 D HN 0.515 nan 8.370 nan 0.000 0.467 209 D N -1.687 118.747 120.400 0.057 0.000 2.402 209 D HA 0.016 4.652 4.640 -0.006 0.000 0.216 209 D C -0.266 176.103 176.300 0.115 0.000 1.128 209 D CA -0.112 53.934 54.000 0.076 0.000 0.833 209 D CB -0.551 40.285 40.800 0.061 0.000 0.971 209 D HN -0.117 nan 8.370 nan 0.000 0.503 210 T N 1.361 115.992 114.554 0.128 0.000 2.794 210 T HA 0.184 4.531 4.350 -0.006 0.000 0.296 210 T C -0.366 174.478 174.700 0.240 0.000 0.949 210 T CA -0.501 61.718 62.100 0.199 0.000 1.101 210 T CB 0.390 69.392 68.868 0.223 0.000 0.905 210 T HN 0.078 nan 8.240 nan 0.000 0.516 211 F N 4.878 124.911 119.950 0.137 0.000 2.456 211 F HA 0.433 4.956 4.527 -0.006 0.000 0.358 211 F C -0.460 175.454 175.800 0.189 0.000 1.095 211 F CA -0.848 57.225 58.000 0.123 0.000 1.216 211 F CB 0.442 39.498 39.000 0.093 0.000 1.125 211 F HN 0.233 nan 8.300 nan 0.000 0.549 212 V N 8.593 128.162 119.914 -0.575 0.000 2.376 212 V HA 0.324 4.441 4.120 -0.006 0.000 0.287 212 V C -2.169 173.466 176.094 -0.763 0.000 1.015 212 V CA -1.751 60.287 62.300 -0.437 0.000 0.834 212 V CB 1.285 32.948 31.823 -0.268 0.000 1.001 212 V HN 0.655 nan 8.190 nan 0.000 0.428 213 P HA 0.246 nan 4.420 nan 0.000 0.271 213 P C 0.222 177.441 177.300 -0.136 0.000 1.216 213 P CA 0.047 62.923 63.100 -0.373 0.000 0.771 213 P CB 1.862 33.518 31.700 -0.073 0.000 0.864 214 L N 1.599 122.795 121.223 -0.046 0.000 2.467 214 L HA 0.310 4.646 4.340 -0.006 0.000 0.213 214 L C 1.289 178.260 176.870 0.168 0.000 1.053 214 L CA 0.679 55.562 54.840 0.072 0.000 0.847 214 L CB 0.069 42.148 42.059 0.033 0.000 1.075 214 L HN 0.429 nan 8.230 nan 0.000 0.479 215 K N -0.737 119.728 120.400 0.108 0.000 2.575 215 K HA 0.376 4.692 4.320 -0.006 0.000 0.279 215 K C -1.420 175.192 176.600 0.021 0.000 0.969 215 K CA -0.490 55.844 56.287 0.078 0.000 0.868 215 K CB 2.410 34.955 32.500 0.074 0.000 1.457 215 K HN -0.284 nan 8.250 nan 0.000 0.426 216 T N 1.614 116.115 114.554 -0.088 0.000 2.823 216 T HA 0.508 4.854 4.350 -0.006 0.000 0.279 216 T C -0.935 173.506 174.700 -0.432 0.000 0.998 216 T CA -0.692 61.215 62.100 -0.322 0.000 0.994 216 T CB 1.226 69.712 68.868 -0.638 0.000 0.960 216 T HN 0.400 nan 8.240 nan 0.000 0.448 217 V N 1.195 120.933 119.914 -0.293 0.000 2.735 217 V HA 0.670 4.787 4.120 -0.006 0.000 0.310 217 V C 1.000 177.044 176.094 -0.083 0.000 1.061 217 V CA -1.093 61.136 62.300 -0.118 0.000 0.913 217 V CB 1.985 33.805 31.823 -0.005 0.000 1.005 217 V HN 0.595 nan 8.190 nan 0.000 0.428 218 K N 2.835 123.251 120.400 0.027 0.000 2.002 218 K HA -0.023 4.294 4.320 -0.006 0.000 0.209 218 K C 0.951 177.591 176.600 0.066 0.000 1.048 218 K CA 1.905 58.173 56.287 -0.031 0.000 0.930 218 K CB -0.045 32.307 32.500 -0.248 0.000 0.714 218 K HN 0.885 nan 8.250 nan 0.000 0.438 219 K N 0.159 120.594 120.400 0.057 0.000 2.259 219 K HA 0.269 4.585 4.320 -0.006 0.000 0.249 219 K C -0.922 175.599 176.600 -0.131 0.000 0.942 219 K CA -0.851 55.462 56.287 0.043 0.000 0.816 219 K CB 1.391 33.904 32.500 0.023 0.000 1.155 219 K HN 0.011 nan 8.250 nan 0.000 0.428 220 M N 3.271 122.658 119.600 -0.357 0.000 2.113 220 M HA 0.266 4.743 4.480 -0.006 0.000 0.352 220 M C -1.532 174.628 176.300 -0.234 0.000 1.170 220 M CA 0.095 55.041 55.300 -0.591 0.000 1.053 220 M CB 0.311 32.250 32.600 -1.102 0.000 1.601 220 M HN 0.823 nan 8.290 nan 0.000 0.459 221 D N 2.411 122.725 120.400 -0.144 0.000 2.768 221 D HA 0.291 4.927 4.640 -0.006 0.000 0.327 221 D C -0.053 176.223 176.300 -0.040 0.000 1.302 221 D CA -0.491 53.475 54.000 -0.057 0.000 0.897 221 D CB 0.193 41.005 40.800 0.020 0.000 1.420 221 D HN 0.401 nan 8.370 nan 0.000 0.494 222 E N -0.462 119.706 120.200 -0.054 0.000 2.110 222 E HA -0.151 4.195 4.350 -0.006 0.000 0.193 222 E C 1.710 178.298 176.600 -0.020 0.000 0.988 222 E CA 1.253 57.609 56.400 -0.073 0.000 0.804 222 E CB -0.594 29.023 29.700 -0.138 0.000 0.745 222 E HN 0.447 nan 8.360 nan 0.000 0.458 223 Y N 0.859 121.138 120.300 -0.036 0.000 2.081 223 Y HA -0.214 4.332 4.550 -0.006 0.000 0.280 223 Y C 2.405 178.301 175.900 -0.006 0.000 1.163 223 Y CA 1.257 59.340 58.100 -0.029 0.000 1.135 223 Y CB -0.782 37.652 38.460 -0.044 0.000 0.970 223 Y HN 0.066 nan 8.280 nan 0.000 0.498 224 L N -1.001 120.314 121.223 0.154 0.000 1.973 224 L HA -0.162 4.175 4.340 -0.006 0.000 0.208 224 L C 2.689 179.616 176.870 0.094 0.000 1.073 224 L CA 2.201 57.101 54.840 0.099 0.000 0.746 224 L CB -1.413 40.637 42.059 -0.015 0.000 0.891 224 L HN 0.196 nan 8.230 nan 0.000 0.433 225 S N -0.919 114.791 115.700 0.015 0.000 2.380 225 S HA -0.321 4.145 4.470 -0.006 0.000 0.229 225 S C 1.867 176.470 174.600 0.006 0.000 1.043 225 S CA 2.025 60.222 58.200 -0.005 0.000 1.038 225 S CB -0.662 62.516 63.200 -0.036 0.000 0.872 225 S HN 0.705 nan 8.310 nan 0.000 0.456 226 D N -0.736 119.677 120.400 0.023 0.000 2.117 226 D HA -0.109 4.528 4.640 -0.006 0.000 0.197 226 D C 1.672 177.975 176.300 0.005 0.000 0.987 226 D CA 1.303 55.308 54.000 0.007 0.000 0.829 226 D CB -0.351 40.458 40.800 0.015 0.000 0.961 226 D HN 0.484 nan 8.370 nan 0.000 0.460 227 F N 0.840 120.736 119.950 -0.090 0.000 2.146 227 F HA 0.009 4.533 4.527 -0.006 0.000 0.298 227 F C 2.055 177.749 175.800 -0.177 0.000 1.096 227 F CA 1.486 59.387 58.000 -0.165 0.000 1.275 227 F CB -0.636 38.308 39.000 -0.093 0.000 1.008 227 F HN 0.015 nan 8.300 nan 0.000 0.480 228 A N 0.384 123.127 122.820 -0.129 0.000 1.877 228 A HA -0.206 4.110 4.320 -0.006 0.000 0.216 228 A C 2.293 179.758 177.584 -0.199 0.000 1.186 228 A CA 1.842 53.779 52.037 -0.167 0.000 0.620 228 A CB -0.749 18.253 19.000 0.003 0.000 0.822 228 A HN 0.428 nan 8.150 nan 0.000 0.443 229 K N -0.329 119.986 120.400 -0.143 0.000 2.152 229 K HA -0.183 4.134 4.320 -0.006 0.000 0.206 229 K C 2.201 178.650 176.600 -0.251 0.000 1.048 229 K CA 1.563 57.779 56.287 -0.119 0.000 0.933 229 K CB -0.136 32.325 32.500 -0.064 0.000 0.721 229 K HN 0.564 nan 8.250 nan 0.000 0.447 230 K N 0.681 120.850 120.400 -0.385 0.000 1.991 230 K HA -0.138 4.179 4.320 -0.006 0.000 0.212 230 K C 1.358 177.578 176.600 -0.634 0.000 1.049 230 K CA 1.545 57.523 56.287 -0.515 0.000 0.932 230 K CB -0.105 31.964 32.500 -0.718 0.000 0.717 230 K HN 0.118 nan 8.250 nan 0.000 0.441 231 F N 0.247 119.839 119.950 -0.597 0.000 2.692 231 F HA 0.113 4.636 4.527 -0.006 0.000 0.303 231 F C -0.331 175.173 175.800 -0.494 0.000 1.114 231 F CA -0.288 57.374 58.000 -0.562 0.000 1.361 231 F CB -0.082 38.679 39.000 -0.397 0.000 1.063 231 F HN 0.308 nan 8.300 nan 0.000 0.550 232 H N -0.784 118.318 119.070 0.054 0.000 2.791 232 H HA -0.173 4.379 4.556 -0.006 0.000 0.302 232 H C 0.162 175.523 175.328 0.056 0.000 1.198 232 H CA -0.139 55.934 56.048 0.042 0.000 1.145 232 H CB -2.203 27.593 29.762 0.056 0.000 1.385 232 H HN 0.295 nan 8.280 nan 0.000 0.409 233 L N 0.184 121.441 121.223 0.056 0.000 2.475 233 L HA 0.340 4.676 4.340 -0.006 0.000 0.253 233 L C 0.943 177.890 176.870 0.128 0.000 1.198 233 L CA 0.065 54.960 54.840 0.092 0.000 0.814 233 L CB 0.823 42.899 42.059 0.029 0.000 1.134 233 L HN 0.207 nan 8.230 nan 0.000 0.478 234 T N -0.298 114.392 114.554 0.227 0.000 2.856 234 T HA 0.482 4.828 4.350 -0.006 0.000 0.283 234 T C -0.208 174.639 174.700 0.245 0.000 1.008 234 T CA -0.638 61.591 62.100 0.214 0.000 0.997 234 T CB 1.630 70.675 68.868 0.295 0.000 0.992 234 T HN 0.717 nan 8.240 nan 0.000 0.454 235 T N 0.363 114.958 114.554 0.068 0.000 2.885 235 T HA 0.728 5.074 4.350 -0.006 0.000 0.285 235 T C -0.675 173.978 174.700 -0.077 0.000 1.019 235 T CA -0.984 61.175 62.100 0.097 0.000 1.010 235 T CB 1.450 70.382 68.868 0.106 0.000 1.022 235 T HN 0.490 nan 8.240 nan 0.000 0.466 236 N N 0.939 119.622 118.700 -0.028 0.000 2.454 236 N HA 0.213 4.949 4.740 -0.006 0.000 0.291 236 N C -1.149 174.332 175.510 -0.048 0.000 1.079 236 N CA -0.546 52.410 53.050 -0.156 0.000 0.893 236 N CB 2.181 40.378 38.487 -0.484 0.000 1.512 236 N HN 0.876 nan 8.380 nan 0.000 0.497 237 E N 2.081 122.214 120.200 -0.111 0.000 2.376 237 E HA 0.221 4.567 4.350 -0.006 0.000 0.266 237 E C -0.891 175.546 176.600 -0.271 0.000 1.009 237 E CA 0.304 56.455 56.400 -0.416 0.000 0.902 237 E CB 0.608 30.086 29.700 -0.369 0.000 0.972 237 E HN 0.519 nan 8.360 nan 0.000 0.439 238 T N 2.925 117.300 114.554 -0.297 0.000 2.841 238 T HA 0.246 4.593 4.350 -0.006 0.000 0.296 238 T C -1.161 173.449 174.700 -0.150 0.000 1.166 238 T CA -0.723 61.285 62.100 -0.155 0.000 1.007 238 T CB 1.256 70.080 68.868 -0.074 0.000 1.253 238 T HN 0.522 nan 8.240 nan 0.000 0.511 239 E N 1.037 121.188 120.200 -0.081 0.000 2.343 239 E HA 0.568 4.914 4.350 -0.006 0.000 0.269 239 E C -0.890 175.700 176.600 -0.016 0.000 1.047 239 E CA -0.424 55.940 56.400 -0.059 0.000 0.874 239 E CB 1.511 31.187 29.700 -0.040 0.000 1.033 239 E HN 0.432 nan 8.360 nan 0.000 0.409 240 S N 1.179 116.880 115.700 0.001 0.000 2.547 240 S HA 0.324 4.790 4.470 -0.006 0.000 0.270 240 S C -1.253 173.381 174.600 0.056 0.000 1.150 240 S CA -0.920 57.326 58.200 0.077 0.000 0.850 240 S CB 1.213 64.504 63.200 0.152 0.000 1.118 240 S HN 0.449 nan 8.310 nan 0.000 0.461 241 R N 2.402 122.947 120.500 0.074 0.000 2.538 241 R HA 0.280 4.616 4.340 -0.006 0.000 0.282 241 R C -0.435 175.795 176.300 -0.117 0.000 1.009 241 R CA 0.651 56.719 56.100 -0.053 0.000 1.063 241 R CB -0.399 29.892 30.300 -0.015 0.000 0.945 241 R HN 0.614 nan 8.270 nan 0.000 0.414 242 N N 2.563 121.080 118.700 -0.305 0.000 2.238 242 N HA 0.289 5.026 4.740 -0.006 0.000 0.302 242 N C -1.893 173.326 175.510 -0.485 0.000 1.072 242 N CA -0.561 52.367 53.050 -0.204 0.000 0.792 242 N CB 0.844 39.298 38.487 -0.055 0.000 1.425 242 N HN 0.477 nan 8.380 nan 0.000 0.478 243 Y N 2.982 123.389 120.300 0.178 0.000 2.555 243 Y HA 0.359 4.905 4.550 -0.006 0.000 0.326 243 Y C -1.682 174.254 175.900 0.060 0.000 0.984 243 Y CA -1.733 56.398 58.100 0.051 0.000 1.298 243 Y CB 1.965 40.386 38.460 -0.066 0.000 1.094 243 Y HN 0.613 nan 8.280 nan 0.000 0.500 244 P HA -0.173 nan 4.420 nan 0.000 0.218 244 P C 1.048 178.392 177.300 0.074 0.000 1.146 244 P CA 1.437 64.592 63.100 0.091 0.000 0.813 244 P CB 0.380 32.112 31.700 0.053 0.000 0.778 245 L N -1.664 119.592 121.223 0.055 0.000 2.591 245 L HA 0.060 4.396 4.340 -0.006 0.000 0.228 245 L C 1.045 177.880 176.870 -0.060 0.000 1.133 245 L CA 0.318 55.154 54.840 -0.007 0.000 0.880 245 L CB -0.772 41.264 42.059 -0.039 0.000 1.033 245 L HN 0.096 nan 8.230 nan 0.000 0.450 246 E N 0.289 120.487 120.200 -0.003 0.000 3.360 246 E HA -0.405 3.942 4.350 -0.006 0.000 0.397 246 E C 1.110 177.568 176.600 -0.236 0.000 1.549 246 E CA 1.876 58.248 56.400 -0.047 0.000 1.539 246 E CB -0.735 28.979 29.700 0.023 0.000 1.621 246 E HN 0.298 nan 8.360 nan 0.000 0.465 247 K N 0.503 120.732 120.400 -0.285 0.000 2.360 247 K HA -0.017 4.299 4.320 -0.006 0.000 0.201 247 K C 1.950 178.052 176.600 -0.830 0.000 1.046 247 K CA 0.846 56.851 56.287 -0.470 0.000 0.945 247 K CB -0.094 32.234 32.500 -0.287 0.000 0.750 247 K HN 0.424 nan 8.250 nan 0.000 0.464 248 A N 1.278 123.536 122.820 -0.938 0.000 2.121 248 A HA -0.092 4.225 4.320 -0.006 0.000 0.218 248 A C 1.802 179.151 177.584 -0.392 0.000 1.154 248 A CA 1.665 53.141 52.037 -0.936 0.000 0.679 248 A CB -0.346 18.374 19.000 -0.467 0.000 0.795 248 A HN 0.380 nan 8.150 nan 0.000 0.458 249 T N -4.723 109.639 114.554 -0.320 0.000 3.200 249 T HA 0.260 4.607 4.350 -0.006 0.000 0.284 249 T C 1.274 175.813 174.700 -0.269 0.000 1.009 249 T CA 0.556 62.533 62.100 -0.206 0.000 0.907 249 T CB 0.276 69.057 68.868 -0.144 0.000 1.120 249 T HN 0.105 nan 8.240 nan 0.000 0.534 250 S N 2.091 117.551 115.700 -0.401 0.000 2.359 250 S HA -0.164 4.303 4.470 -0.006 0.000 0.223 250 S C 1.687 175.984 174.600 -0.504 0.000 1.039 250 S CA 1.867 59.692 58.200 -0.625 0.000 1.042 250 S CB -0.429 62.169 63.200 -1.004 0.000 0.915 250 S HN 0.760 nan 8.310 nan 0.000 0.439 251 H N 0.730 119.664 119.070 -0.228 0.000 2.353 251 H HA 0.084 4.636 4.556 -0.006 0.000 0.300 251 H C 2.159 177.519 175.328 0.054 0.000 1.090 251 H CA 1.227 57.232 56.048 -0.070 0.000 1.327 251 H CB -0.273 29.472 29.762 -0.028 0.000 1.383 251 H HN 0.150 nan 8.280 nan 0.000 0.508 252 L N 0.249 121.634 121.223 0.271 0.000 2.017 252 L HA -0.150 4.186 4.340 -0.006 0.000 0.208 252 L C 1.680 178.595 176.870 0.076 0.000 1.073 252 L CA 1.579 56.550 54.840 0.218 0.000 0.745 252 L CB -0.202 41.873 42.059 0.026 0.000 0.894 252 L HN 0.328 nan 8.230 nan 0.000 0.432 253 L N -1.198 119.995 121.223 -0.050 0.000 2.202 253 L HA 0.179 4.515 4.340 -0.006 0.000 0.205 253 L C 1.499 178.290 176.870 -0.131 0.000 1.083 253 L CA 0.561 55.352 54.840 -0.081 0.000 0.790 253 L CB -0.752 41.212 42.059 -0.158 0.000 0.942 253 L HN 0.501 nan 8.230 nan 0.000 0.452 254 G N -0.019 108.647 108.800 -0.224 0.000 2.525 254 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.248 254 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.248 254 G C -0.623 174.158 174.900 -0.199 0.000 1.238 254 G CA 0.177 45.151 45.100 -0.209 0.000 0.926 254 G HN 0.413 nan 8.290 nan 0.000 0.574 255 Y N -3.149 117.054 120.300 -0.162 0.000 2.788 255 Y HA 0.745 5.292 4.550 -0.006 0.000 0.335 255 Y C -0.034 175.909 175.900 0.073 0.000 1.287 255 Y CA -0.719 57.358 58.100 -0.039 0.000 1.068 255 Y CB 0.688 39.084 38.460 -0.106 0.000 1.340 255 Y HN 1.695 nan 8.280 nan 0.000 0.449 256 V N -0.852 119.255 119.914 0.321 0.000 3.046 256 V HA 1.124 5.240 4.120 -0.006 0.000 0.316 256 V C -0.212 176.028 176.094 0.243 0.000 1.104 256 V CA -0.266 62.154 62.300 0.199 0.000 1.006 256 V CB 1.206 33.148 31.823 0.199 0.000 1.058 256 V HN 1.818 nan 8.190 nan 0.000 0.440 257 G N 0.737 109.631 108.800 0.157 0.000 2.466 257 G HA2 0.602 4.558 3.960 -0.006 0.000 0.291 257 G HA3 0.602 4.558 3.960 -0.006 0.000 0.291 257 G C -3.602 171.350 174.900 0.087 0.000 1.460 257 G CA -1.091 44.099 45.100 0.150 0.000 0.791 257 G HN 0.662 nan 8.290 nan 0.000 0.505 258 P HA 0.210 nan 4.420 nan 0.000 0.264 258 P C 0.495 177.785 177.300 -0.016 0.000 1.193 258 P CA -0.182 62.944 63.100 0.045 0.000 0.763 258 P CB 0.760 32.494 31.700 0.057 0.000 0.810 259 I N 3.333 123.870 120.570 -0.054 0.000 2.892 259 I HA 0.020 4.186 4.170 -0.006 0.000 0.287 259 I C 0.545 176.590 176.117 -0.121 0.000 1.205 259 I CA 0.179 61.381 61.300 -0.163 0.000 1.409 259 I CB 0.519 38.398 38.000 -0.201 0.000 1.367 259 I HN 0.484 nan 8.210 nan 0.000 0.597 260 N N 2.753 121.356 118.700 -0.162 0.000 2.653 260 N HA 0.358 5.094 4.740 -0.006 0.000 0.294 260 N C 0.069 175.524 175.510 -0.093 0.000 1.305 260 N CA -0.587 52.404 53.050 -0.098 0.000 0.827 260 N CB 1.032 39.473 38.487 -0.077 0.000 1.415 260 N HN 0.462 nan 8.380 nan 0.000 0.546 261 S N -0.175 115.492 115.700 -0.054 0.000 2.359 261 S HA -0.200 4.266 4.470 -0.006 0.000 0.222 261 S C 1.211 175.786 174.600 -0.042 0.000 1.038 261 S CA 1.838 60.016 58.200 -0.037 0.000 1.051 261 S CB -0.635 62.552 63.200 -0.021 0.000 0.944 261 S HN 0.725 nan 8.310 nan 0.000 0.433 262 E N 1.383 121.555 120.200 -0.045 0.000 2.118 262 E HA -0.137 4.209 4.350 -0.006 0.000 0.195 262 E C 1.972 178.546 176.600 -0.043 0.000 0.992 262 E CA 1.109 57.488 56.400 -0.036 0.000 0.804 262 E CB -0.292 29.388 29.700 -0.033 0.000 0.741 262 E HN 0.593 nan 8.360 nan 0.000 0.458 263 E N 0.322 120.459 120.200 -0.106 0.000 2.110 263 E HA -0.117 4.230 4.350 -0.006 0.000 0.193 263 E C 1.819 178.374 176.600 -0.075 0.000 0.988 263 E CA 0.680 56.975 56.400 -0.175 0.000 0.804 263 E CB -0.144 29.254 29.700 -0.503 0.000 0.745 263 E HN 0.228 nan 8.360 nan 0.000 0.458 264 L N 0.876 122.051 121.223 -0.081 0.000 2.450 264 L HA -0.147 4.189 4.340 -0.006 0.000 0.224 264 L C 1.583 178.485 176.870 0.054 0.000 1.149 264 L CA 0.622 55.468 54.840 0.010 0.000 0.816 264 L CB -0.134 41.925 42.059 0.000 0.000 0.932 264 L HN 0.008 nan 8.230 nan 0.000 0.449 265 K N -0.391 120.032 120.400 0.038 0.000 2.367 265 K HA 0.162 4.479 4.320 -0.006 0.000 0.194 265 K C 0.360 176.986 176.600 0.043 0.000 1.027 265 K CA 0.217 56.525 56.287 0.035 0.000 1.075 265 K CB 0.032 32.542 32.500 0.016 0.000 0.845 265 K HN 0.390 nan 8.250 nan 0.000 0.529 266 Q N 0.860 120.705 119.800 0.075 0.000 2.227 266 Q HA 0.187 4.523 4.340 -0.006 0.000 0.245 266 Q C 0.807 176.821 176.000 0.024 0.000 0.926 266 Q CA -0.666 55.169 55.803 0.053 0.000 0.895 266 Q CB 0.985 29.774 28.738 0.085 0.000 1.230 266 Q HN -0.256 nan 8.270 nan 0.000 0.450 267 K N 1.780 122.167 120.400 -0.021 0.000 2.044 267 K HA -0.257 4.059 4.320 -0.006 0.000 0.210 267 K C 1.675 178.222 176.600 -0.088 0.000 1.049 267 K CA 2.129 58.393 56.287 -0.038 0.000 0.927 267 K CB -0.429 32.041 32.500 -0.050 0.000 0.713 267 K HN 0.838 nan 8.250 nan 0.000 0.443 268 E N -0.190 119.884 120.200 -0.210 0.000 2.187 268 E HA -0.222 4.125 4.350 -0.006 0.000 0.199 268 E C 1.005 177.250 176.600 -0.591 0.000 1.004 268 E CA 1.472 57.605 56.400 -0.446 0.000 0.813 268 E CB -0.437 28.844 29.700 -0.699 0.000 0.736 268 E HN 0.516 nan 8.360 nan 0.000 0.468 269 Y N 1.002 121.232 120.300 -0.116 0.000 2.507 269 Y HA 0.241 4.787 4.550 -0.006 0.000 0.254 269 Y C 0.522 176.497 175.900 0.125 0.000 1.171 269 Y CA -0.683 57.317 58.100 -0.168 0.000 1.238 269 Y CB 0.494 38.728 38.460 -0.377 0.000 1.148 269 Y HN -0.140 nan 8.280 nan 0.000 0.525 270 K N 0.952 121.459 120.400 0.178 0.000 2.472 270 K HA 0.231 4.548 4.320 -0.006 0.000 0.280 270 K C 1.187 177.904 176.600 0.196 0.000 1.028 270 K CA 1.328 57.705 56.287 0.150 0.000 1.045 270 K CB -0.007 32.538 32.500 0.076 0.000 0.902 270 K HN 0.524 nan 8.250 nan 0.000 0.478 271 G N 2.904 111.805 108.800 0.168 0.000 2.234 271 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.235 271 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.235 271 G C -0.456 174.516 174.900 0.121 0.000 0.997 271 G CA -0.079 45.089 45.100 0.114 0.000 0.623 271 G HN 0.596 nan 8.290 nan 0.000 0.514 272 Y N 1.518 121.861 120.300 0.072 0.000 2.480 272 Y HA 0.516 5.062 4.550 -0.006 0.000 0.338 272 Y C 1.235 177.157 175.900 0.037 0.000 1.220 272 Y CA 0.201 58.345 58.100 0.072 0.000 1.430 272 Y CB 0.577 39.119 38.460 0.137 0.000 1.311 272 Y HN 0.111 nan 8.280 nan 0.000 0.575 273 K N 1.891 122.362 120.400 0.119 0.000 2.276 273 K HA -0.071 4.246 4.320 -0.006 0.000 0.259 273 K C 1.180 177.834 176.600 0.090 0.000 1.001 273 K CA 0.130 56.460 56.287 0.071 0.000 0.927 273 K CB 0.258 32.772 32.500 0.024 0.000 0.969 273 K HN 0.679 nan 8.250 nan 0.000 0.490 274 D N 1.291 121.724 120.400 0.055 0.000 2.190 274 D HA -0.190 4.446 4.640 -0.006 0.000 0.200 274 D C 0.109 176.432 176.300 0.037 0.000 0.992 274 D CA 1.511 55.536 54.000 0.041 0.000 0.854 274 D CB 0.256 41.075 40.800 0.030 0.000 0.936 274 D HN 0.649 nan 8.370 nan 0.000 0.462 275 D N -0.758 119.668 120.400 0.042 0.000 2.571 275 D HA 0.243 4.880 4.640 -0.006 0.000 0.239 275 D C 0.182 176.512 176.300 0.051 0.000 1.267 275 D CA -0.433 53.592 54.000 0.043 0.000 0.823 275 D CB -0.313 40.513 40.800 0.042 0.000 1.056 275 D HN 0.148 nan 8.370 nan 0.000 0.494 276 A N 0.575 123.436 122.820 0.069 0.000 2.466 276 A HA 0.462 4.779 4.320 -0.006 0.000 0.238 276 A C 0.559 178.198 177.584 0.092 0.000 1.074 276 A CA -0.292 51.796 52.037 0.085 0.000 0.774 276 A CB 0.507 19.615 19.000 0.181 0.000 1.015 276 A HN 0.498 nan 8.150 nan 0.000 0.498 277 V N 1.312 121.291 119.914 0.109 0.000 2.350 277 V HA 0.687 4.804 4.120 -0.006 0.000 0.276 277 V C -0.108 176.081 176.094 0.159 0.000 1.028 277 V CA -0.469 61.908 62.300 0.129 0.000 0.860 277 V CB -0.194 31.728 31.823 0.164 0.000 0.990 277 V HN 0.844 nan 8.190 nan 0.000 0.453 278 I N 1.842 122.478 120.570 0.110 0.000 2.957 278 I HA 0.965 5.131 4.170 -0.006 0.000 0.310 278 I C 0.610 176.769 176.117 0.070 0.000 1.063 278 I CA -1.021 60.352 61.300 0.120 0.000 1.033 278 I CB 2.070 40.092 38.000 0.036 0.000 1.230 278 I HN 0.711 nan 8.210 nan 0.000 0.447 279 G N 2.374 111.224 108.800 0.083 0.000 2.365 279 G HA2 0.182 4.139 3.960 -0.006 0.000 0.249 279 G HA3 0.182 4.139 3.960 -0.006 0.000 0.249 279 G C 0.304 175.147 174.900 -0.095 0.000 1.288 279 G CA -0.430 44.671 45.100 0.002 0.000 0.887 279 G HN 0.712 nan 8.290 nan 0.000 0.524 280 K N 1.049 121.280 120.400 -0.282 0.000 2.348 280 K HA 0.176 4.493 4.320 -0.006 0.000 0.194 280 K C 0.869 177.204 176.600 -0.443 0.000 1.052 280 K CA 0.759 56.813 56.287 -0.389 0.000 1.004 280 K CB 0.605 32.756 32.500 -0.581 0.000 0.873 280 K HN 0.516 nan 8.250 nan 0.000 0.523 281 K N -1.319 118.788 120.400 -0.488 0.000 2.571 281 K HA 0.375 4.691 4.320 -0.006 0.000 0.289 281 K C -0.164 176.315 176.600 -0.202 0.000 1.028 281 K CA -0.183 55.906 56.287 -0.331 0.000 0.895 281 K CB 2.105 34.379 32.500 -0.377 0.000 1.534 281 K HN 0.105 nan 8.250 nan 0.000 0.421 282 G N 0.695 109.433 108.800 -0.103 0.000 2.578 282 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.284 282 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.284 282 G C 0.680 175.605 174.900 0.042 0.000 1.283 282 G CA 0.397 45.502 45.100 0.008 0.000 0.944 282 G HN 0.486 nan 8.290 nan 0.000 0.558 283 L N 0.542 121.839 121.223 0.124 0.000 2.191 283 L HA -0.039 4.298 4.340 -0.006 0.000 0.212 283 L C 2.927 179.887 176.870 0.150 0.000 1.103 283 L CA 1.666 56.621 54.840 0.190 0.000 0.769 283 L CB -0.471 41.731 42.059 0.240 0.000 0.908 283 L HN 0.570 nan 8.230 nan 0.000 0.438 284 E N 0.409 120.663 120.200 0.091 0.000 2.110 284 E HA -0.255 4.092 4.350 -0.006 0.000 0.193 284 E C 2.045 178.681 176.600 0.061 0.000 0.988 284 E CA 1.200 57.660 56.400 0.099 0.000 0.804 284 E CB 0.018 29.768 29.700 0.085 0.000 0.745 284 E HN 0.462 nan 8.360 nan 0.000 0.458 285 K N 0.510 120.903 120.400 -0.012 0.000 2.067 285 K HA -0.077 4.240 4.320 -0.006 0.000 0.203 285 K C 2.276 178.822 176.600 -0.090 0.000 1.048 285 K CA 0.267 56.531 56.287 -0.038 0.000 0.954 285 K CB -0.079 32.368 32.500 -0.088 0.000 0.737 285 K HN -0.032 nan 8.250 nan 0.000 0.444 286 L N 0.776 121.904 121.223 -0.157 0.000 2.042 286 L HA -0.173 4.164 4.340 -0.006 0.000 0.210 286 L C 0.845 177.379 176.870 -0.560 0.000 1.076 286 L CA 1.838 56.445 54.840 -0.388 0.000 0.749 286 L CB -0.287 41.497 42.059 -0.458 0.000 0.893 286 L HN 0.253 nan 8.230 nan 0.000 0.432 287 Y N -1.422 118.893 120.300 0.026 0.000 2.751 287 Y HA 0.129 4.675 4.550 -0.006 0.000 0.289 287 Y C 1.490 177.430 175.900 0.065 0.000 1.110 287 Y CA -0.203 57.921 58.100 0.040 0.000 1.251 287 Y CB -0.002 38.487 38.460 0.049 0.000 1.178 287 Y HN 0.209 nan 8.280 nan 0.000 0.540 288 D N 0.906 121.389 120.400 0.138 0.000 2.104 288 D HA -0.202 4.435 4.640 -0.006 0.000 0.194 288 D C 1.867 178.300 176.300 0.222 0.000 0.994 288 D CA 1.755 55.868 54.000 0.187 0.000 0.830 288 D CB 0.368 41.285 40.800 0.195 0.000 0.959 288 D HN 0.209 nan 8.370 nan 0.000 0.452 289 K N -0.042 120.478 120.400 0.201 0.000 2.063 289 K HA -0.151 4.165 4.320 -0.006 0.000 0.208 289 K C 2.168 178.845 176.600 0.129 0.000 1.048 289 K CA 1.127 57.515 56.287 0.168 0.000 0.928 289 K CB -0.059 32.515 32.500 0.124 0.000 0.713 289 K HN 0.188 nan 8.250 nan 0.000 0.442 290 K N 0.653 121.145 120.400 0.153 0.000 2.211 290 K HA -0.072 4.244 4.320 -0.006 0.000 0.203 290 K C 1.900 178.566 176.600 0.110 0.000 1.050 290 K CA 0.914 57.275 56.287 0.122 0.000 0.945 290 K CB -0.004 32.576 32.500 0.133 0.000 0.732 290 K HN 0.134 nan 8.250 nan 0.000 0.451 291 L N 0.589 121.897 121.223 0.142 0.000 2.529 291 L HA 0.020 4.356 4.340 -0.006 0.000 0.223 291 L C 0.872 177.847 176.870 0.175 0.000 1.113 291 L CA -0.086 54.836 54.840 0.137 0.000 0.861 291 L CB -0.029 42.121 42.059 0.150 0.000 1.012 291 L HN 0.112 nan 8.230 nan 0.000 0.461 292 Q N 1.081 120.987 119.800 0.176 0.000 2.428 292 Q HA 0.080 4.417 4.340 -0.006 0.000 0.276 292 Q C -0.507 175.608 176.000 0.191 0.000 1.059 292 Q CA 0.656 56.568 55.803 0.181 0.000 0.923 292 Q CB 0.801 29.569 28.738 0.049 0.000 1.283 292 Q HN 0.463 nan 8.270 nan 0.000 0.447 293 H N -2.333 116.746 119.070 0.015 0.000 2.985 293 H HA 0.702 5.255 4.556 -0.006 0.000 0.360 293 H C -1.251 174.077 175.328 -0.001 0.000 1.221 293 H CA -1.015 55.036 56.048 0.006 0.000 1.121 293 H CB 1.845 31.618 29.762 0.018 0.000 1.854 293 H HN 0.510 nan 8.280 nan 0.000 0.551 294 E N 1.395 121.589 120.200 -0.010 0.000 2.290 294 E HA 0.184 4.530 4.350 -0.006 0.000 0.274 294 E C -1.195 175.422 176.600 0.028 0.000 0.889 294 E CA -0.959 55.407 56.400 -0.057 0.000 0.760 294 E CB 1.720 31.387 29.700 -0.057 0.000 1.206 294 E HN 0.631 nan 8.360 nan 0.000 0.419 295 D N 2.105 122.532 120.400 0.044 0.000 2.357 295 D HA 0.276 4.912 4.640 -0.006 0.000 0.242 295 D C 0.269 176.602 176.300 0.055 0.000 1.153 295 D CA 0.225 54.270 54.000 0.075 0.000 0.918 295 D CB 1.370 42.227 40.800 0.095 0.000 1.181 295 D HN 0.537 nan 8.370 nan 0.000 0.435 296 G N -0.660 108.160 108.800 0.034 0.000 2.795 296 G HA2 0.675 4.632 3.960 -0.006 0.000 0.267 296 G HA3 0.675 4.632 3.960 -0.006 0.000 0.267 296 G C -1.329 173.607 174.900 0.061 0.000 1.362 296 G CA -0.625 44.441 45.100 -0.057 0.000 1.048 296 G HN 0.579 nan 8.290 nan 0.000 0.547 297 Y N -3.005 117.327 120.300 0.053 0.000 2.677 297 Y HA 0.820 5.366 4.550 -0.006 0.000 0.334 297 Y C -0.847 175.065 175.900 0.021 0.000 1.196 297 Y CA -1.533 56.595 58.100 0.048 0.000 1.059 297 Y CB 1.567 40.093 38.460 0.109 0.000 1.315 297 Y HN 0.714 nan 8.280 nan 0.000 0.455 298 R N 1.325 121.984 120.500 0.266 0.000 2.584 298 R HA 0.762 5.099 4.340 -0.006 0.000 0.276 298 R C -2.510 173.829 176.300 0.065 0.000 1.046 298 R CA -0.842 55.346 56.100 0.147 0.000 0.906 298 R CB 2.568 32.907 30.300 0.065 0.000 1.215 298 R HN 0.719 nan 8.270 nan 0.000 0.449 299 V N 3.595 123.532 119.914 0.038 0.000 2.409 299 V HA 0.503 4.619 4.120 -0.006 0.000 0.291 299 V C -0.129 175.968 176.094 0.005 0.000 1.020 299 V CA -0.458 61.818 62.300 -0.040 0.000 0.848 299 V CB 1.523 33.296 31.823 -0.083 0.000 0.990 299 V HN 0.977 nan 8.190 nan 0.000 0.430 300 T N 2.501 117.061 114.554 0.010 0.000 2.907 300 T HA 0.772 5.118 4.350 -0.006 0.000 0.290 300 T C -0.645 174.045 174.700 -0.018 0.000 1.066 300 T CA -0.766 61.334 62.100 0.001 0.000 1.012 300 T CB 2.045 70.897 68.868 -0.025 0.000 1.184 300 T HN 0.284 nan 8.240 nan 0.000 0.522 301 I N 1.723 122.282 120.570 -0.019 0.000 2.339 301 I HA 0.533 4.700 4.170 -0.006 0.000 0.290 301 I C -0.813 175.225 176.117 -0.132 0.000 0.994 301 I CA -1.056 60.225 61.300 -0.032 0.000 1.191 301 I CB 1.721 39.763 38.000 0.070 0.000 1.343 301 I HN 0.401 nan 8.210 nan 0.000 0.458 302 V N 4.821 124.595 119.914 -0.233 0.000 2.680 302 V HA 0.312 4.429 4.120 -0.006 0.000 0.309 302 V C -0.371 175.598 176.094 -0.209 0.000 1.052 302 V CA -0.951 61.156 62.300 -0.322 0.000 0.908 302 V CB 2.204 33.568 31.823 -0.765 0.000 1.001 302 V HN 0.563 nan 8.190 nan 0.000 0.431 303 D N 2.714 123.018 120.400 -0.160 0.000 2.390 303 D HA 0.170 4.806 4.640 -0.006 0.000 0.249 303 D C -0.072 176.180 176.300 -0.081 0.000 1.144 303 D CA -0.082 53.854 54.000 -0.107 0.000 0.880 303 D CB 1.055 41.801 40.800 -0.090 0.000 1.182 303 D HN 0.509 nan 8.370 nan 0.000 0.451 307 N N 1.941 120.620 118.700 -0.036 0.000 2.714 307 N HA -0.121 4.615 4.740 -0.006 0.000 0.250 307 N C -0.864 174.601 175.510 -0.074 0.000 1.117 307 N CA 1.444 54.465 53.050 -0.049 0.000 0.719 307 N CB -1.489 37.006 38.487 0.013 0.000 1.081 307 N HN 0.724 nan 8.380 nan 0.000 0.557 308 T N 1.120 115.623 114.554 -0.085 0.000 2.889 308 T HA 0.440 4.787 4.350 -0.006 0.000 0.291 308 T C 1.040 175.668 174.700 -0.121 0.000 0.995 308 T CA -0.315 61.734 62.100 -0.086 0.000 1.092 308 T CB 1.614 70.436 68.868 -0.077 0.000 0.954 308 T HN 0.077 nan 8.240 nan 0.000 0.506 309 I N 2.672 123.175 120.570 -0.112 0.000 2.379 309 I HA 0.220 4.387 4.170 -0.006 0.000 0.290 309 I C 1.304 177.326 176.117 -0.159 0.000 1.063 309 I CA -0.372 60.852 61.300 -0.128 0.000 1.351 309 I CB 1.011 38.958 38.000 -0.088 0.000 1.410 309 I HN 0.822 nan 8.210 nan 0.000 0.505 310 A N 6.362 129.059 122.820 -0.205 0.000 1.943 310 A HA 0.103 4.420 4.320 -0.006 0.000 0.213 310 A C 0.705 177.917 177.584 -0.620 0.000 1.181 310 A CA 1.057 52.870 52.037 -0.372 0.000 0.653 310 A CB 0.103 18.906 19.000 -0.328 0.000 0.833 310 A HN 0.712 nan 8.150 nan 0.000 0.451 311 H N -2.010 117.024 119.070 -0.060 0.000 3.046 311 H HA 0.340 4.893 4.556 -0.005 0.000 0.363 311 H C -1.451 173.850 175.328 -0.044 0.000 1.203 311 H CA -0.462 55.557 56.048 -0.048 0.000 1.169 311 H CB 1.191 30.924 29.762 -0.047 0.000 1.851 311 H HN -0.005 nan 8.280 nan 0.000 0.546 312 T N 3.273 117.887 114.554 0.100 0.000 2.788 312 T HA 0.267 4.614 4.350 -0.006 0.000 0.296 312 T C 1.697 176.426 174.700 0.048 0.000 1.009 312 T CA -0.457 61.672 62.100 0.049 0.000 0.949 312 T CB 0.544 69.428 68.868 0.028 0.000 0.946 312 T HN 0.334 nan 8.240 nan 0.000 0.453 313 L N 3.190 124.435 121.223 0.036 0.000 2.127 313 L HA 0.382 4.718 4.340 -0.006 0.000 0.203 313 L C 0.448 177.338 176.870 0.034 0.000 1.080 313 L CA 0.966 55.816 54.840 0.018 0.000 0.768 313 L CB 0.021 42.081 42.059 0.002 0.000 0.924 313 L HN 0.499 nan 8.230 nan 0.000 0.444 314 I N -0.967 119.638 120.570 0.058 0.000 2.722 314 I HA 0.326 4.492 4.170 -0.006 0.000 0.295 314 I C -0.924 175.254 176.117 0.101 0.000 1.161 314 I CA -0.542 60.817 61.300 0.099 0.000 1.032 314 I CB 2.787 40.894 38.000 0.178 0.000 1.244 314 I HN -0.074 nan 8.210 nan 0.000 0.421 315 E N 5.082 125.315 120.200 0.054 0.000 2.291 315 E HA 0.355 4.702 4.350 -0.006 0.000 0.276 315 E C -1.680 174.833 176.600 -0.145 0.000 0.896 315 E CA -0.840 55.547 56.400 -0.023 0.000 0.774 315 E CB 2.433 32.121 29.700 -0.020 0.000 1.227 315 E HN 0.559 nan 8.360 nan 0.000 0.413 316 K N 4.263 124.441 120.400 -0.370 0.000 2.483 316 K HA 0.316 4.632 4.320 -0.006 0.000 0.256 316 K C -0.869 175.547 176.600 -0.307 0.000 0.961 316 K CA -0.811 55.199 56.287 -0.461 0.000 0.873 316 K CB 0.968 32.862 32.500 -1.009 0.000 1.107 316 K HN 0.260 nan 8.250 nan 0.000 0.432 317 K N 3.362 123.661 120.400 -0.169 0.000 2.527 317 K HA -0.061 4.256 4.320 -0.006 0.000 0.278 317 K C -0.199 176.347 176.600 -0.091 0.000 0.981 317 K CA 0.352 56.578 56.287 -0.102 0.000 1.009 317 K CB 0.466 32.926 32.500 -0.066 0.000 0.895 317 K HN 0.579 nan 8.250 nan 0.000 0.493 318 K N 1.902 122.271 120.400 -0.051 0.000 2.138 318 K HA 0.186 4.503 4.320 -0.006 0.000 0.251 318 K C -0.651 175.945 176.600 -0.007 0.000 1.015 318 K CA -0.243 56.033 56.287 -0.019 0.000 0.917 318 K CB 0.800 33.306 32.500 0.010 0.000 1.021 318 K HN 0.238 nan 8.250 nan 0.000 0.485 319 K N 2.124 122.534 120.400 0.016 0.000 2.527 319 K HA 0.170 4.486 4.320 -0.006 0.000 0.240 319 K C -1.297 175.343 176.600 0.067 0.000 0.989 319 K CA -0.717 55.584 56.287 0.023 0.000 0.985 319 K CB 1.207 33.712 32.500 0.007 0.000 1.221 319 K HN 0.565 nan 8.250 nan 0.000 0.458 320 D N 1.325 121.755 120.400 0.049 0.000 2.372 320 D HA 0.073 4.710 4.640 -0.006 0.000 0.243 320 D C 0.586 176.924 176.300 0.063 0.000 1.121 320 D CA 0.346 54.377 54.000 0.052 0.000 0.898 320 D CB 1.164 41.971 40.800 0.012 0.000 1.202 320 D HN 0.565 nan 8.370 nan 0.000 0.428 321 G N 1.774 110.615 108.800 0.068 0.000 2.527 321 G HA2 0.162 4.119 3.960 -0.006 0.000 0.248 321 G HA3 0.162 4.119 3.960 -0.006 0.000 0.248 321 G C 0.110 175.030 174.900 0.033 0.000 1.231 321 G CA -0.482 44.662 45.100 0.073 0.000 0.838 321 G HN 0.197 nan 8.290 nan 0.000 0.570 322 K N 1.509 121.931 120.400 0.037 0.000 2.174 322 K HA 0.211 4.527 4.320 -0.006 0.000 0.275 322 K C -0.293 176.316 176.600 0.015 0.000 1.015 322 K CA -0.545 55.754 56.287 0.019 0.000 0.933 322 K CB 1.290 33.801 32.500 0.018 0.000 1.025 322 K HN 0.435 nan 8.250 nan 0.000 0.463 323 D N 1.661 122.062 120.400 0.003 0.000 2.339 323 D HA 0.246 4.882 4.640 -0.006 0.000 0.245 323 D C 0.225 176.520 176.300 -0.008 0.000 1.115 323 D CA -0.008 53.991 54.000 -0.001 0.000 0.917 323 D CB 0.919 41.714 40.800 -0.008 0.000 1.192 323 D HN 0.280 nan 8.370 nan 0.000 0.428 324 I N 1.395 121.958 120.570 -0.011 0.000 2.418 324 I HA 0.140 4.307 4.170 -0.006 0.000 0.287 324 I C 0.071 176.166 176.117 -0.036 0.000 1.008 324 I CA -0.647 60.630 61.300 -0.039 0.000 1.104 324 I CB 1.758 39.725 38.000 -0.055 0.000 1.264 324 I HN 0.089 nan 8.210 nan 0.000 0.438 325 Q N 6.618 126.392 119.800 -0.044 0.000 2.257 325 Q HA 0.615 4.952 4.340 -0.006 0.000 0.255 325 Q C -1.415 174.561 176.000 -0.040 0.000 0.920 325 Q CA -0.565 55.218 55.803 -0.033 0.000 0.927 325 Q CB 1.568 30.290 28.738 -0.027 0.000 1.229 325 Q HN 0.595 nan 8.270 nan 0.000 0.433 326 L N 1.591 122.795 121.223 -0.032 0.000 2.331 326 L HA 0.433 4.770 4.340 -0.006 0.000 0.268 326 L C 1.390 178.239 176.870 -0.035 0.000 1.015 326 L CA -0.590 54.229 54.840 -0.034 0.000 0.807 326 L CB 1.502 43.541 42.059 -0.033 0.000 1.293 326 L HN 0.834 nan 8.230 nan 0.000 0.451 327 T N -3.022 111.505 114.554 -0.046 0.000 3.081 327 T HA 0.160 4.507 4.350 -0.006 0.000 0.255 327 T C 0.909 175.572 174.700 -0.062 0.000 1.113 327 T CA -0.136 61.926 62.100 -0.064 0.000 1.082 327 T CB -0.028 68.771 68.868 -0.115 0.000 0.939 327 T HN 0.136 nan 8.240 nan 0.000 0.506 328 I N 3.312 123.845 120.570 -0.061 0.000 2.815 328 I HA 0.119 4.285 4.170 -0.006 0.000 0.291 328 I C 0.238 176.335 176.117 -0.034 0.000 1.209 328 I CA 0.028 61.291 61.300 -0.060 0.000 1.431 328 I CB 0.030 37.986 38.000 -0.073 0.000 1.351 328 I HN 0.281 nan 8.210 nan 0.000 0.585 329 D N 5.227 125.618 120.400 -0.015 0.000 2.427 329 D HA 0.400 5.037 4.640 -0.006 0.000 0.226 329 D C 0.797 177.099 176.300 0.003 0.000 1.076 329 D CA -0.442 53.569 54.000 0.018 0.000 0.849 329 D CB 1.608 42.465 40.800 0.095 0.000 1.052 329 D HN 0.586 nan 8.370 nan 0.000 0.515 330 A N 4.908 127.728 122.820 -0.000 0.000 2.032 330 A HA -0.218 4.099 4.320 -0.006 0.000 0.221 330 A C 1.983 179.565 177.584 -0.004 0.000 1.165 330 A CA 1.342 53.375 52.037 -0.007 0.000 0.645 330 A CB -0.252 18.747 19.000 -0.001 0.000 0.807 330 A HN 0.629 nan 8.150 nan 0.000 0.453 331 K N -0.633 119.774 120.400 0.011 0.000 2.057 331 K HA -0.081 4.235 4.320 -0.006 0.000 0.207 331 K C 1.877 178.446 176.600 -0.051 0.000 1.049 331 K CA 1.539 57.826 56.287 0.000 0.000 0.931 331 K CB -0.301 32.225 32.500 0.044 0.000 0.714 331 K HN 0.377 nan 8.250 nan 0.000 0.440 332 V N 0.985 120.857 119.914 -0.071 0.000 2.379 332 V HA -0.214 3.903 4.120 -0.006 0.000 0.245 332 V C 2.373 178.415 176.094 -0.087 0.000 1.044 332 V CA 1.607 63.828 62.300 -0.133 0.000 1.036 332 V CB -0.443 31.297 31.823 -0.139 0.000 0.664 332 V HN 0.289 nan 8.190 nan 0.000 0.453 333 Q N 0.886 120.652 119.800 -0.058 0.000 2.030 333 Q HA -0.225 4.112 4.340 -0.006 0.000 0.204 333 Q C 2.184 178.186 176.000 0.005 0.000 0.986 333 Q CA 2.022 57.798 55.803 -0.044 0.000 0.843 333 Q CB -0.273 28.432 28.738 -0.055 0.000 0.904 333 Q HN 0.587 nan 8.270 nan 0.000 0.420 334 K N -0.649 119.755 120.400 0.007 0.000 2.057 334 K HA -0.099 4.218 4.320 -0.006 0.000 0.207 334 K C 2.396 179.027 176.600 0.051 0.000 1.049 334 K CA 1.278 57.595 56.287 0.051 0.000 0.931 334 K CB -0.361 32.157 32.500 0.030 0.000 0.714 334 K HN 0.131 nan 8.250 nan 0.000 0.440 335 S N 1.085 116.776 115.700 -0.016 0.000 2.355 335 S HA -0.079 4.387 4.470 -0.006 0.000 0.222 335 S C 1.973 176.531 174.600 -0.070 0.000 1.031 335 S CA 0.849 59.017 58.200 -0.053 0.000 0.993 335 S CB -0.176 62.962 63.200 -0.103 0.000 0.859 335 S HN 0.178 nan 8.310 nan 0.000 0.453 336 I N 0.158 120.685 120.570 -0.072 0.000 2.179 336 I HA -0.170 3.997 4.170 -0.006 0.000 0.242 336 I C 2.287 178.378 176.117 -0.043 0.000 1.088 336 I CA 1.729 62.981 61.300 -0.080 0.000 1.357 336 I CB -0.521 37.432 38.000 -0.077 0.000 1.051 336 I HN 0.418 nan 8.210 nan 0.000 0.409 337 Y N 2.434 122.693 120.300 -0.069 0.000 2.145 337 Y HA -0.282 4.265 4.550 -0.006 0.000 0.286 337 Y C 2.419 178.298 175.900 -0.035 0.000 1.145 337 Y CA 1.752 59.826 58.100 -0.043 0.000 1.148 337 Y CB -0.465 37.975 38.460 -0.032 0.000 0.981 337 Y HN 0.184 nan 8.280 nan 0.000 0.507 338 N N 0.552 119.175 118.700 -0.128 0.000 2.205 338 N HA -0.194 4.542 4.740 -0.006 0.000 0.186 338 N C 1.071 176.448 175.510 -0.222 0.000 1.015 338 N CA 1.473 54.409 53.050 -0.190 0.000 0.862 338 N CB -0.516 37.952 38.487 -0.032 0.000 0.986 338 N HN 0.520 nan 8.380 nan 0.000 0.429 339 N N -0.052 118.536 118.700 -0.186 0.000 2.398 339 N HA 0.126 4.862 4.740 -0.006 0.000 0.188 339 N C 0.827 176.221 175.510 -0.192 0.000 1.122 339 N CA 0.319 53.262 53.050 -0.178 0.000 0.866 339 N CB 0.338 38.724 38.487 -0.170 0.000 0.970 339 N HN 0.349 nan 8.380 nan 0.000 0.462 340 M N -0.181 119.284 119.600 -0.225 0.000 2.289 340 M HA 0.090 4.567 4.480 -0.006 0.000 0.335 340 M C 1.495 177.670 176.300 -0.208 0.000 0.961 340 M CA -0.038 55.162 55.300 -0.166 0.000 1.018 340 M CB 0.626 33.153 32.600 -0.121 0.000 1.678 340 M HN -0.028 nan 8.290 nan 0.000 0.589 341 K N 0.429 120.582 120.400 -0.413 0.000 2.218 341 K HA -0.123 4.194 4.320 -0.006 0.000 0.205 341 K C 0.741 177.256 176.600 -0.141 0.000 1.046 341 K CA 1.539 57.549 56.287 -0.461 0.000 0.933 341 K CB -0.362 31.713 32.500 -0.709 0.000 0.728 341 K HN 0.323 nan 8.250 nan 0.000 0.454 342 N N 0.968 119.624 118.700 -0.073 0.000 2.280 342 N HA 0.049 4.786 4.740 -0.006 0.000 0.192 342 N C -0.638 174.889 175.510 0.029 0.000 1.109 342 N CA 0.236 53.284 53.050 -0.002 0.000 0.855 342 N CB 0.341 38.833 38.487 0.009 0.000 0.974 342 N HN 0.292 nan 8.380 nan 0.000 0.482 343 D N 0.048 120.469 120.400 0.035 0.000 2.228 343 D HA 0.063 4.699 4.640 -0.006 0.000 0.247 343 D C -0.546 175.808 176.300 0.090 0.000 0.995 343 D CA -0.436 53.610 54.000 0.076 0.000 0.903 343 D CB 1.559 42.433 40.800 0.123 0.000 1.205 343 D HN 0.008 nan 8.370 nan 0.000 0.459 344 Y N 0.870 121.159 120.300 -0.019 0.000 2.436 344 Y HA 0.426 4.972 4.550 -0.006 0.000 0.343 344 Y C 0.387 176.255 175.900 -0.052 0.000 1.008 344 Y CA 0.356 58.439 58.100 -0.027 0.000 1.241 344 Y CB 0.196 38.637 38.460 -0.032 0.000 1.153 344 Y HN 0.521 nan 8.280 nan 0.000 0.521 345 G N 2.697 111.487 108.800 -0.017 0.000 2.317 345 G HA2 0.434 4.391 3.960 -0.006 0.000 0.293 345 G HA3 0.434 4.391 3.960 -0.006 0.000 0.293 345 G C -1.704 173.142 174.900 -0.091 0.000 1.287 345 G CA -0.471 44.625 45.100 -0.006 0.000 0.850 345 G HN 1.048 nan 8.290 nan 0.000 0.515 346 S N -1.588 114.056 115.700 -0.093 0.000 2.569 346 S HA 0.870 5.336 4.470 -0.006 0.000 0.280 346 S C -0.293 174.277 174.600 -0.051 0.000 1.111 346 S CA -0.003 58.177 58.200 -0.033 0.000 0.887 346 S CB 2.035 65.255 63.200 0.033 0.000 1.095 346 S HN 2.184 nan 8.310 nan 0.000 0.476 347 G N 1.367 110.161 108.800 -0.009 0.000 2.683 347 G HA2 0.638 4.595 3.960 -0.006 0.000 0.299 347 G HA3 0.638 4.595 3.960 -0.006 0.000 0.299 347 G C -0.630 174.249 174.900 -0.036 0.000 1.432 347 G CA -0.595 44.485 45.100 -0.033 0.000 0.978 347 G HN 1.110 nan 8.290 nan 0.000 0.513 348 T N -1.173 113.367 114.554 -0.023 0.000 2.906 348 T HA 0.875 5.222 4.350 -0.006 0.000 0.295 348 T C -0.403 174.274 174.700 -0.038 0.000 1.061 348 T CA -0.680 61.389 62.100 -0.051 0.000 1.000 348 T CB 2.340 71.201 68.868 -0.012 0.000 1.103 348 T HN 1.600 nan 8.240 nan 0.000 0.486 349 A N 1.618 124.405 122.820 -0.055 0.000 2.549 349 A HA 0.872 5.188 4.320 -0.006 0.000 0.297 349 A C -1.374 176.205 177.584 -0.009 0.000 1.061 349 A CA -0.879 51.147 52.037 -0.019 0.000 0.690 349 A CB 1.424 20.406 19.000 -0.030 0.000 1.287 349 A HN 1.117 nan 8.150 nan 0.000 0.402 350 I N 0.239 120.826 120.570 0.029 0.000 2.894 350 I HA 0.422 4.589 4.170 -0.006 0.000 0.302 350 I C -1.245 174.932 176.117 0.099 0.000 1.188 350 I CA -0.726 60.596 61.300 0.037 0.000 1.014 350 I CB 2.294 40.297 38.000 0.006 0.000 1.242 350 I HN 0.921 nan 8.210 nan 0.000 0.430 351 H N 7.633 126.703 119.070 -0.001 0.000 2.761 351 H HA 0.396 4.949 4.556 -0.006 0.000 0.284 351 H C -2.081 173.247 175.328 -0.001 0.000 1.105 351 H CA -2.210 53.845 56.048 0.012 0.000 1.352 351 H CB 1.097 30.861 29.762 0.003 0.000 1.423 351 H HN 0.214 nan 8.280 nan 0.000 0.464 352 P HA -0.207 nan 4.420 nan 0.000 0.216 352 P C 0.871 178.054 177.300 -0.194 0.000 1.150 352 P CA 1.230 64.211 63.100 -0.199 0.000 0.843 352 P CB 0.460 32.011 31.700 -0.249 0.000 0.787 353 Q N -0.974 118.617 119.800 -0.349 0.000 2.297 353 Q HA -0.039 4.297 4.340 -0.006 0.000 0.204 353 Q C 1.794 177.784 176.000 -0.017 0.000 0.962 353 Q CA 1.941 57.636 55.803 -0.180 0.000 0.879 353 Q CB -1.012 27.601 28.738 -0.208 0.000 0.947 353 Q HN 0.442 nan 8.270 nan 0.000 0.462 354 T N -6.865 107.723 114.554 0.057 0.000 2.969 354 T HA 0.412 4.758 4.350 -0.006 0.000 0.258 354 T C 1.404 176.233 174.700 0.215 0.000 0.962 354 T CA 0.260 62.466 62.100 0.177 0.000 0.903 354 T CB 0.707 69.734 68.868 0.266 0.000 1.177 354 T HN 0.263 nan 8.240 nan 0.000 0.511 355 G N 1.668 110.544 108.800 0.127 0.000 2.157 355 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.248 355 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.248 355 G C -0.274 174.561 174.900 -0.109 0.000 0.979 355 G CA 0.006 45.165 45.100 0.098 0.000 0.650 355 G HN 0.670 nan 8.290 nan 0.000 0.529 356 E N 0.179 120.291 120.200 -0.148 0.000 2.366 356 E HA 0.400 4.746 4.350 -0.006 0.000 0.266 356 E C 0.619 177.127 176.600 -0.154 0.000 1.015 356 E CA -0.209 55.991 56.400 -0.333 0.000 0.906 356 E CB 0.672 30.289 29.700 -0.138 0.000 0.979 356 E HN 0.384 nan 8.360 nan 0.000 0.443 357 L N 4.850 125.964 121.223 -0.181 0.000 2.313 357 L HA 0.085 4.421 4.340 -0.006 0.000 0.282 357 L C 1.033 177.854 176.870 -0.082 0.000 1.092 357 L CA -0.080 54.701 54.840 -0.099 0.000 0.831 357 L CB 0.480 42.490 42.059 -0.082 0.000 1.159 357 L HN 0.575 nan 8.230 nan 0.000 0.442 358 L N 3.471 124.666 121.223 -0.047 0.000 2.354 358 L HA 0.361 4.698 4.340 -0.006 0.000 0.212 358 L C 0.705 177.536 176.870 -0.064 0.000 1.091 358 L CA 0.209 55.033 54.840 -0.025 0.000 0.828 358 L CB 0.063 42.151 42.059 0.048 0.000 0.973 358 L HN 0.723 nan 8.230 nan 0.000 0.461 359 A N 0.302 123.058 122.820 -0.106 0.000 2.566 359 A HA 0.729 5.046 4.320 -0.006 0.000 0.297 359 A C -1.408 176.026 177.584 -0.250 0.000 1.059 359 A CA -0.308 51.638 52.037 -0.152 0.000 0.691 359 A CB 1.294 20.224 19.000 -0.116 0.000 1.282 359 A HN 0.033 nan 8.150 nan 0.000 0.401 360 L N 2.587 123.577 121.223 -0.389 0.000 2.529 360 L HA 0.471 4.807 4.340 -0.006 0.000 0.260 360 L C -1.169 175.317 176.870 -0.640 0.000 0.997 360 L CA -0.526 53.830 54.840 -0.807 0.000 0.885 360 L CB 1.651 42.878 42.059 -1.386 0.000 1.185 360 L HN 0.479 nan 8.230 nan 0.000 0.442 361 V N 1.049 120.829 119.914 -0.222 0.000 2.555 361 V HA 0.588 4.704 4.120 -0.006 0.000 0.302 361 V C -0.168 176.061 176.094 0.225 0.000 1.038 361 V CA -0.460 61.877 62.300 0.062 0.000 0.887 361 V CB 2.131 33.989 31.823 0.059 0.000 0.991 361 V HN 0.654 nan 8.190 nan 0.000 0.434 362 S N 2.874 118.694 115.700 0.200 0.000 2.557 362 S HA 0.830 5.296 4.470 -0.006 0.000 0.291 362 S C -0.449 174.137 174.600 -0.023 0.000 1.116 362 S CA -0.273 57.894 58.200 -0.055 0.000 0.992 362 S CB 1.562 64.431 63.200 -0.551 0.000 1.028 362 S HN 1.059 nan 8.310 nan 0.000 0.484 363 T N 2.608 117.131 114.554 -0.052 0.000 2.906 363 T HA 0.740 5.087 4.350 -0.006 0.000 0.295 363 T C -3.235 171.416 174.700 -0.082 0.000 1.061 363 T CA -2.159 59.954 62.100 0.021 0.000 1.000 363 T CB 1.464 70.347 68.868 0.024 0.000 1.103 363 T HN 0.335 nan 8.240 nan 0.000 0.486 364 P HA 0.376 nan 4.420 nan 0.000 0.272 364 P C -0.211 177.229 177.300 0.233 0.000 1.240 364 P CA -0.365 62.802 63.100 0.112 0.000 0.791 364 P CB 0.716 32.474 31.700 0.096 0.000 0.978 365 S N 0.313 116.205 115.700 0.318 0.000 2.713 365 S HA 0.786 5.252 4.470 -0.006 0.000 0.296 365 S C -1.335 173.431 174.600 0.276 0.000 1.114 365 S CA -0.399 57.987 58.200 0.309 0.000 0.997 365 S CB 0.147 63.437 63.200 0.149 0.000 1.249 365 S HN 0.471 nan 8.310 nan 0.000 0.534 366 Y N -0.829 119.464 120.300 -0.013 0.000 2.624 366 Y HA 0.565 5.112 4.550 -0.006 0.000 0.334 366 Y C -1.293 174.566 175.900 -0.068 0.000 1.155 366 Y CA -1.336 56.757 58.100 -0.011 0.000 1.046 366 Y CB 0.336 38.805 38.460 0.014 0.000 1.316 366 Y HN 0.466 nan 8.280 nan 0.000 0.457 367 D N 1.543 122.021 120.400 0.131 0.000 2.343 367 D HA 0.177 4.813 4.640 -0.006 0.000 0.255 367 D C 1.004 177.335 176.300 0.052 0.000 1.187 367 D CA -0.041 53.969 54.000 0.017 0.000 0.875 367 D CB 1.993 42.864 40.800 0.118 0.000 1.136 367 D HN 0.736 nan 8.370 nan 0.000 0.469 368 V N 2.838 122.583 119.914 -0.281 0.000 3.041 368 V HA -0.085 4.031 4.120 -0.006 0.000 0.260 368 V C 1.655 177.564 176.094 -0.309 0.000 1.105 368 V CA 0.827 62.941 62.300 -0.309 0.000 1.125 368 V CB -1.387 30.113 31.823 -0.538 0.000 0.730 368 V HN 0.548 nan 8.190 nan 0.000 0.479 369 Y N 1.377 121.623 120.300 -0.089 0.000 2.165 369 Y HA -0.046 4.501 4.550 -0.006 0.000 0.286 369 Y C 0.340 176.068 175.900 -0.288 0.000 1.155 369 Y CA 1.979 59.929 58.100 -0.249 0.000 1.164 369 Y CB -1.822 36.624 38.460 -0.022 0.000 0.978 369 Y HN 0.379 nan 8.280 nan 0.000 0.513 370 P HA -0.162 nan 4.420 nan 0.000 0.220 370 P C 0.972 178.131 177.300 -0.235 0.000 1.148 370 P CA 1.535 64.599 63.100 -0.060 0.000 0.803 370 P CB -0.192 31.453 31.700 -0.092 0.000 0.782 371 F N -1.881 117.887 119.950 -0.302 0.000 2.259 371 F HA -0.013 4.511 4.527 -0.006 0.000 0.298 371 F C 2.355 177.910 175.800 -0.408 0.000 1.088 371 F CA 1.223 58.949 58.000 -0.456 0.000 1.358 371 F CB -0.636 37.788 39.000 -0.961 0.000 1.040 371 F HN -0.171 nan 8.300 nan 0.000 0.505 372 M N -1.901 117.529 119.600 -0.284 0.000 2.236 372 M HA -0.158 4.319 4.480 -0.006 0.000 0.266 372 M C 1.447 177.711 176.300 -0.060 0.000 1.070 372 M CA 1.773 56.957 55.300 -0.195 0.000 1.137 372 M CB -0.316 32.027 32.600 -0.428 0.000 1.378 372 M HN 0.166 nan 8.290 nan 0.000 0.426 373 Y N -0.308 120.036 120.300 0.074 0.000 2.497 373 Y HA 0.374 4.921 4.550 -0.006 0.000 0.265 373 Y C 1.001 176.892 175.900 -0.016 0.000 1.111 373 Y CA -0.312 57.816 58.100 0.048 0.000 1.288 373 Y CB 0.588 39.087 38.460 0.066 0.000 1.082 373 Y HN 0.284 nan 8.280 nan 0.000 0.536 374 G N 1.911 110.739 108.800 0.048 0.000 3.055 374 G HA2 0.008 3.964 3.960 -0.006 0.000 0.685 374 G HA3 0.008 3.964 3.960 -0.006 0.000 0.685 374 G C -0.939 173.912 174.900 -0.083 0.000 1.212 374 G CA -0.471 44.600 45.100 -0.048 0.000 0.822 374 G HN 0.162 nan 8.290 nan 0.000 0.610 375 M N 0.926 120.431 119.600 -0.158 0.000 2.658 375 M HA 0.882 5.359 4.480 -0.006 0.000 0.295 375 M C 0.475 176.702 176.300 -0.122 0.000 1.248 375 M CA -0.526 54.683 55.300 -0.151 0.000 0.843 375 M CB 2.114 34.571 32.600 -0.238 0.000 1.749 375 M HN 1.531 nan 8.290 nan 0.000 0.464 376 S N 0.682 116.331 115.700 -0.085 0.000 2.608 376 S HA 0.267 4.733 4.470 -0.006 0.000 0.261 376 S C 0.206 174.786 174.600 -0.033 0.000 1.314 376 S CA 0.007 58.172 58.200 -0.057 0.000 0.992 376 S CB 0.461 63.635 63.200 -0.043 0.000 0.935 376 S HN 0.881 nan 8.310 nan 0.000 0.564 377 N N 0.888 119.580 118.700 -0.013 0.000 2.244 377 N HA -0.059 4.678 4.740 -0.006 0.000 0.183 377 N C 1.624 177.155 175.510 0.035 0.000 1.016 377 N CA 1.420 54.488 53.050 0.029 0.000 0.866 377 N CB -0.222 38.277 38.487 0.020 0.000 0.980 377 N HN 0.735 nan 8.380 nan 0.000 0.430 378 E N 0.742 120.944 120.200 0.003 0.000 2.077 378 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 378 E C 1.555 178.143 176.600 -0.019 0.000 0.989 378 E CA 0.996 57.391 56.400 -0.009 0.000 0.800 378 E CB -0.064 29.626 29.700 -0.016 0.000 0.746 378 E HN 0.500 nan 8.360 nan 0.000 0.452 379 E N -0.101 120.085 120.200 -0.024 0.000 2.072 379 E HA -0.197 4.150 4.350 -0.006 0.000 0.191 379 E C 1.890 178.467 176.600 -0.039 0.000 0.985 379 E CA 0.879 57.254 56.400 -0.043 0.000 0.801 379 E CB -0.151 29.509 29.700 -0.066 0.000 0.750 379 E HN 0.242 nan 8.360 nan 0.000 0.452 380 Y N 2.039 122.248 120.300 -0.152 0.000 2.242 380 Y HA -0.161 4.386 4.550 -0.006 0.000 0.291 380 Y C 1.751 177.603 175.900 -0.079 0.000 1.137 380 Y CA 1.303 59.309 58.100 -0.155 0.000 1.181 380 Y CB -0.070 38.296 38.460 -0.157 0.000 0.989 380 Y HN -0.013 nan 8.280 nan 0.000 0.527 381 N N 0.408 119.044 118.700 -0.106 0.000 2.244 381 N HA -0.166 4.571 4.740 -0.006 0.000 0.183 381 N C 1.904 177.322 175.510 -0.154 0.000 1.016 381 N CA 1.045 54.005 53.050 -0.151 0.000 0.866 381 N CB -0.370 38.089 38.487 -0.047 0.000 0.980 381 N HN 0.279 nan 8.380 nan 0.000 0.430 382 K N 1.402 121.735 120.400 -0.111 0.000 2.097 382 K HA -0.055 4.261 4.320 -0.006 0.000 0.206 382 K C 1.864 178.399 176.600 -0.107 0.000 1.049 382 K CA 0.762 56.999 56.287 -0.084 0.000 0.933 382 K CB -0.241 32.226 32.500 -0.054 0.000 0.717 382 K HN 0.207 nan 8.250 nan 0.000 0.442 383 L N 0.647 121.771 121.223 -0.166 0.000 2.072 383 L HA -0.124 4.212 4.340 -0.006 0.000 0.205 383 L C 2.586 179.325 176.870 -0.218 0.000 1.079 383 L CA 1.749 56.484 54.840 -0.175 0.000 0.752 383 L CB -0.774 41.170 42.059 -0.193 0.000 0.906 383 L HN 0.288 nan 8.230 nan 0.000 0.436 384 T N -3.392 110.956 114.554 -0.344 0.000 2.951 384 T HA -0.128 4.219 4.350 -0.006 0.000 0.268 384 T C 1.422 176.035 174.700 -0.145 0.000 1.073 384 T CA 0.963 62.895 62.100 -0.280 0.000 1.134 384 T CB -0.201 68.439 68.868 -0.380 0.000 0.884 384 T HN 0.389 nan 8.240 nan 0.000 0.479 385 E N 1.046 121.173 120.200 -0.122 0.000 2.474 385 E HA 0.077 4.424 4.350 -0.006 0.000 0.194 385 E C 0.186 176.763 176.600 -0.038 0.000 1.041 385 E CA -0.239 56.121 56.400 -0.066 0.000 0.874 385 E CB 0.125 29.791 29.700 -0.057 0.000 0.914 385 E HN 0.451 nan 8.360 nan 0.000 0.498 386 D N 1.679 122.054 120.400 -0.042 0.000 2.401 386 D HA -0.030 4.607 4.640 -0.006 0.000 0.254 386 D C 0.563 176.873 176.300 0.017 0.000 1.192 386 D CA 0.309 54.303 54.000 -0.010 0.000 0.885 386 D CB 0.946 41.740 40.800 -0.009 0.000 1.147 386 D HN -0.097 nan 8.370 nan 0.000 0.478 387 K N 2.471 122.891 120.400 0.033 0.000 2.280 387 K HA -0.124 4.192 4.320 -0.006 0.000 0.202 387 K C 1.466 178.144 176.600 0.131 0.000 1.047 387 K CA 0.953 57.275 56.287 0.058 0.000 0.942 387 K CB 0.253 32.776 32.500 0.038 0.000 0.739 387 K HN 0.345 nan 8.250 nan 0.000 0.457 388 K N 0.967 121.446 120.400 0.131 0.000 2.487 388 K HA -0.008 4.309 4.320 -0.006 0.000 0.192 388 K C -0.625 176.034 176.600 0.098 0.000 1.027 388 K CA 0.175 56.593 56.287 0.217 0.000 1.054 388 K CB 0.201 32.782 32.500 0.135 0.000 0.824 388 K HN 0.145 nan 8.250 nan 0.000 0.510 389 E N 0.202 120.441 120.200 0.066 0.000 2.210 389 E HA -0.176 4.170 4.350 -0.006 0.000 0.201 389 E C -1.944 174.621 176.600 -0.059 0.000 1.339 389 E CA -0.048 56.348 56.400 -0.007 0.000 0.699 389 E CB -0.735 28.978 29.700 0.022 0.000 1.126 389 E HN 0.335 nan 8.360 nan 0.000 0.355 390 P HA -0.186 nan 4.420 nan 0.000 0.218 390 P C 1.281 178.698 177.300 0.195 0.000 1.148 390 P CA 0.929 64.093 63.100 0.108 0.000 0.822 390 P CB 0.195 31.971 31.700 0.127 0.000 0.784 391 L N -1.558 119.656 121.223 -0.014 0.000 2.291 391 L HA 0.037 4.373 4.340 -0.006 0.000 0.214 391 L C 1.440 178.359 176.870 0.082 0.000 1.120 391 L CA 0.433 55.218 54.840 -0.091 0.000 0.799 391 L CB -1.648 40.286 42.059 -0.208 0.000 0.925 391 L HN 0.028 nan 8.230 nan 0.000 0.446 392 L N 0.397 121.637 121.223 0.028 0.000 2.416 392 L HA 0.154 4.490 4.340 -0.006 0.000 0.272 392 L C 0.425 177.203 176.870 -0.153 0.000 1.161 392 L CA 0.261 55.069 54.840 -0.053 0.000 0.845 392 L CB 0.178 42.175 42.059 -0.104 0.000 1.119 392 L HN 0.080 nan 8.230 nan 0.000 0.464 393 N N 3.227 121.796 118.700 -0.219 0.000 2.602 393 N HA 0.090 4.826 4.740 -0.006 0.000 0.238 393 N C 0.427 175.619 175.510 -0.530 0.000 1.084 393 N CA -0.073 52.673 53.050 -0.507 0.000 0.952 393 N CB 0.635 38.837 38.487 -0.474 0.000 1.244 393 N HN 0.573 nan 8.380 nan 0.000 0.512 394 K N 1.519 121.632 120.400 -0.479 0.000 2.362 394 K HA -0.064 4.253 4.320 -0.006 0.000 0.200 394 K C 1.096 177.629 176.600 -0.112 0.000 1.046 394 K CA 1.094 57.226 56.287 -0.259 0.000 0.952 394 K CB -0.161 32.204 32.500 -0.225 0.000 0.753 394 K HN 0.637 nan 8.250 nan 0.000 0.466 395 F N -1.052 118.856 119.950 -0.070 0.000 2.776 395 F HA 0.192 4.716 4.527 -0.006 0.000 0.300 395 F C 1.886 177.790 175.800 0.173 0.000 1.116 395 F CA -0.264 57.765 58.000 0.048 0.000 1.375 395 F CB -0.104 38.921 39.000 0.042 0.000 1.109 395 F HN -0.078 nan 8.300 nan 0.000 0.585 396 Q N 1.990 121.694 119.800 -0.159 0.000 2.349 396 Q HA 0.161 4.497 4.340 -0.006 0.000 0.209 396 Q C 1.243 177.059 176.000 -0.307 0.000 0.920 396 Q CA 0.314 56.075 55.803 -0.071 0.000 0.901 396 Q CB 0.230 28.755 28.738 -0.354 0.000 1.021 396 Q HN 0.703 nan 8.270 nan 0.000 0.519 397 I N -0.104 120.244 120.570 -0.370 0.000 3.276 397 I HA 0.337 4.503 4.170 -0.006 0.000 0.306 397 I C 0.263 176.415 176.117 0.059 0.000 1.060 397 I CA -0.693 60.431 61.300 -0.293 0.000 1.133 397 I CB 0.935 38.848 38.000 -0.145 0.000 1.473 397 I HN -0.058 nan 8.210 nan 0.000 0.649 398 T N -0.308 114.354 114.554 0.181 0.000 2.944 398 T HA 0.638 4.985 4.350 -0.006 0.000 0.284 398 T C -0.171 174.636 174.700 0.179 0.000 1.010 398 T CA -0.547 61.672 62.100 0.199 0.000 1.025 398 T CB 1.792 70.786 68.868 0.210 0.000 1.079 398 T HN 0.950 nan 8.240 nan 0.000 0.516 399 T N -0.436 114.235 114.554 0.194 0.000 2.769 399 T HA 0.500 4.847 4.350 -0.006 0.000 0.306 399 T C -0.726 174.094 174.700 0.199 0.000 1.400 399 T CA -0.553 61.671 62.100 0.207 0.000 1.007 399 T CB 1.560 70.586 68.868 0.264 0.000 1.392 399 T HN 1.006 nan 8.240 nan 0.000 0.500 400 S N 2.180 117.993 115.700 0.189 0.000 2.549 400 S HA 0.264 4.731 4.470 -0.006 0.000 0.286 400 S C -1.225 173.461 174.600 0.144 0.000 1.314 400 S CA -0.883 57.401 58.200 0.140 0.000 1.062 400 S CB 0.729 64.006 63.200 0.128 0.000 0.865 400 S HN 0.583 nan 8.310 nan 0.000 0.498 401 P HA 0.138 nan 4.420 nan 0.000 0.233 401 P C 1.232 178.221 177.300 -0.518 0.000 1.167 401 P CA 0.984 63.871 63.100 -0.355 0.000 0.770 401 P CB -0.719 30.817 31.700 -0.273 0.000 0.837 402 G N 1.022 109.748 108.800 -0.124 0.000 2.594 402 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.297 402 G HA3 -0.359 3.598 3.960 -0.006 0.000 0.297 402 G C 1.187 176.024 174.900 -0.106 0.000 1.273 402 G CA 0.610 45.704 45.100 -0.011 0.000 0.974 402 G HN 0.202 nan 8.290 nan 0.000 0.552 403 S N 0.538 116.216 115.700 -0.036 0.000 2.440 403 S HA -0.143 4.324 4.470 -0.006 0.000 0.238 403 S C 2.651 177.149 174.600 -0.171 0.000 1.010 403 S CA 2.696 60.865 58.200 -0.053 0.000 0.972 403 S CB -0.651 62.558 63.200 0.015 0.000 0.774 403 S HN 1.564 nan 8.310 nan 0.000 0.501 404 T N 0.025 114.381 114.554 -0.330 0.000 2.929 404 T HA -0.162 4.185 4.350 -0.006 0.000 0.271 404 T C 1.672 176.299 174.700 -0.121 0.000 1.085 404 T CA 1.412 63.360 62.100 -0.252 0.000 1.125 404 T CB -0.371 68.136 68.868 -0.602 0.000 0.874 404 T HN 0.323 nan 8.240 nan 0.000 0.494 405 Q N 1.716 121.404 119.800 -0.187 0.000 2.170 405 Q HA -0.052 4.285 4.340 -0.006 0.000 0.203 405 Q C 2.086 178.000 176.000 -0.144 0.000 0.976 405 Q CA 1.606 57.340 55.803 -0.114 0.000 0.858 405 Q CB -0.465 28.232 28.738 -0.069 0.000 0.907 405 Q HN 0.659 nan 8.270 nan 0.000 0.433 406 K N -0.260 119.970 120.400 -0.282 0.000 2.160 406 K HA -0.145 4.171 4.320 -0.006 0.000 0.206 406 K C 1.720 177.985 176.600 -0.558 0.000 1.047 406 K CA 1.324 57.185 56.287 -0.711 0.000 0.930 406 K CB -0.136 31.616 32.500 -1.247 0.000 0.720 406 K HN 0.270 nan 8.250 nan 0.000 0.450 407 I N 1.060 121.427 120.570 -0.337 0.000 2.353 407 I HA -0.176 3.991 4.170 -0.006 0.000 0.248 407 I C 2.048 178.025 176.117 -0.234 0.000 1.119 407 I CA 1.230 62.347 61.300 -0.305 0.000 1.417 407 I CB -0.765 36.899 38.000 -0.559 0.000 1.078 407 I HN 0.176 nan 8.210 nan 0.000 0.421 408 L N -0.067 121.041 121.223 -0.192 0.000 2.027 408 L HA -0.182 4.155 4.340 -0.006 0.000 0.206 408 L C 2.536 179.353 176.870 -0.088 0.000 1.074 408 L CA 1.510 56.259 54.840 -0.152 0.000 0.745 408 L CB -1.536 40.445 42.059 -0.131 0.000 0.898 408 L HN 0.173 nan 8.230 nan 0.000 0.433 409 T N 0.488 115.045 114.554 0.005 0.000 2.665 409 T HA -0.218 4.128 4.350 -0.006 0.000 0.268 409 T C 2.060 176.875 174.700 0.191 0.000 1.035 409 T CA 1.611 63.813 62.100 0.170 0.000 1.151 409 T CB -0.273 68.814 68.868 0.366 0.000 0.862 409 T HN 0.466 nan 8.240 nan 0.000 0.438 410 A N 1.224 124.173 122.820 0.215 0.000 1.902 410 A HA -0.087 4.230 4.320 -0.006 0.000 0.217 410 A C 2.351 179.991 177.584 0.092 0.000 1.181 410 A CA 1.692 53.875 52.037 0.243 0.000 0.623 410 A CB -0.718 18.449 19.000 0.279 0.000 0.818 410 A HN 0.477 nan 8.150 nan 0.000 0.443 411 M N -0.775 118.824 119.600 -0.002 0.000 2.108 411 M HA -0.140 4.337 4.480 -0.006 0.000 0.261 411 M C 2.057 178.335 176.300 -0.037 0.000 1.066 411 M CA 1.620 56.892 55.300 -0.046 0.000 1.107 411 M CB -0.539 31.995 32.600 -0.110 0.000 1.356 411 M HN 0.426 nan 8.290 nan 0.000 0.406 412 I N -0.474 120.069 120.570 -0.044 0.000 2.202 412 I HA -0.167 4.000 4.170 -0.006 0.000 0.242 412 I C 2.632 178.757 176.117 0.014 0.000 1.091 412 I CA 1.376 62.646 61.300 -0.051 0.000 1.368 412 I CB -1.007 36.921 38.000 -0.120 0.000 1.058 412 I HN 0.350 nan 8.210 nan 0.000 0.410 413 G N 1.203 110.044 108.800 0.067 0.000 2.446 413 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.217 413 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.217 413 G C 1.724 176.657 174.900 0.056 0.000 1.168 413 G CA 0.621 45.772 45.100 0.085 0.000 0.771 413 G HN 0.251 nan 8.290 nan 0.000 0.551 414 L N 0.386 121.640 121.223 0.051 0.000 2.017 414 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 414 L C 2.694 179.571 176.870 0.011 0.000 1.073 414 L CA 1.468 56.326 54.840 0.031 0.000 0.745 414 L CB -0.486 41.588 42.059 0.026 0.000 0.894 414 L HN 0.283 nan 8.230 nan 0.000 0.432 415 N N 0.263 118.962 118.700 -0.001 0.000 2.120 415 N HA -0.213 4.523 4.740 -0.006 0.000 0.188 415 N C 1.552 177.060 175.510 -0.003 0.000 1.024 415 N CA 1.440 54.483 53.050 -0.012 0.000 0.852 415 N CB -0.096 38.373 38.487 -0.030 0.000 1.003 415 N HN 0.199 nan 8.380 nan 0.000 0.424 416 N N 0.608 119.311 118.700 0.006 0.000 2.521 416 N HA -0.020 4.717 4.740 -0.006 0.000 0.188 416 N C -0.270 175.249 175.510 0.016 0.000 1.146 416 N CA 0.422 53.480 53.050 0.013 0.000 0.893 416 N CB 0.140 38.642 38.487 0.025 0.000 0.975 416 N HN 0.337 nan 8.380 nan 0.000 0.451 417 K N -1.328 119.081 120.400 0.015 0.000 3.274 417 K HA -0.162 4.155 4.320 -0.006 0.000 0.300 417 K C 0.766 177.376 176.600 0.017 0.000 1.230 417 K CA 1.206 57.501 56.287 0.013 0.000 0.884 417 K CB -2.043 30.462 32.500 0.007 0.000 1.242 417 K HN 0.381 nan 8.250 nan 0.000 0.467 418 T N -1.725 112.846 114.554 0.028 0.000 3.100 418 T HA 0.235 4.581 4.350 -0.006 0.000 0.253 418 T C 0.657 175.375 174.700 0.030 0.000 1.118 418 T CA -0.116 62.003 62.100 0.032 0.000 1.058 418 T CB 0.447 69.345 68.868 0.050 0.000 0.953 418 T HN 0.253 nan 8.240 nan 0.000 0.515 419 L N 2.162 123.407 121.223 0.037 0.000 2.408 419 L HA 0.610 4.946 4.340 -0.006 0.000 0.268 419 L C -1.848 175.042 176.870 0.035 0.000 0.986 419 L CA -0.655 54.212 54.840 0.045 0.000 0.820 419 L CB 2.196 44.315 42.059 0.099 0.000 1.303 419 L HN 0.370 nan 8.230 nan 0.000 0.411 420 D N 0.766 121.179 120.400 0.022 0.000 2.759 420 D HA 0.205 4.842 4.640 -0.006 0.000 0.321 420 D C -0.042 176.262 176.300 0.006 0.000 1.267 420 D CA -0.443 53.563 54.000 0.012 0.000 0.933 420 D CB 0.621 41.419 40.800 -0.003 0.000 1.431 420 D HN 0.471 nan 8.370 nan 0.000 0.504 421 D N -0.702 119.696 120.400 -0.004 0.000 2.392 421 D HA -0.113 4.523 4.640 -0.006 0.000 0.228 421 D C 0.659 176.942 176.300 -0.027 0.000 1.003 421 D CA 0.809 54.800 54.000 -0.014 0.000 0.917 421 D CB -0.021 40.770 40.800 -0.014 0.000 0.890 421 D HN 0.435 nan 8.370 nan 0.000 0.532 422 K N -0.743 119.637 120.400 -0.033 0.000 2.373 422 K HA 0.113 4.430 4.320 -0.006 0.000 0.200 422 K C 0.077 176.633 176.600 -0.074 0.000 1.054 422 K CA -0.120 56.138 56.287 -0.048 0.000 1.065 422 K CB 0.845 33.319 32.500 -0.043 0.000 0.886 422 K HN -0.039 nan 8.250 nan 0.000 0.546 423 T N 1.906 116.414 114.554 -0.077 0.000 2.934 423 T HA 0.071 4.417 4.350 -0.006 0.000 0.306 423 T C 0.117 174.714 174.700 -0.173 0.000 1.042 423 T CA 0.227 62.232 62.100 -0.157 0.000 1.145 423 T CB 0.660 69.453 68.868 -0.126 0.000 0.982 423 T HN 0.257 nan 8.240 nan 0.000 0.544 424 S N 2.265 117.757 115.700 -0.346 0.000 2.537 424 S HA 0.635 5.101 4.470 -0.006 0.000 0.271 424 S C -1.778 172.534 174.600 -0.481 0.000 1.148 424 S CA -1.050 56.998 58.200 -0.252 0.000 0.868 424 S CB 1.074 64.204 63.200 -0.116 0.000 1.115 424 S HN 0.600 nan 8.310 nan 0.000 0.461 425 Y N 0.661 120.961 120.300 0.001 0.000 2.462 425 Y HA 0.548 5.095 4.550 -0.006 0.000 0.346 425 Y C 0.194 176.041 175.900 -0.089 0.000 0.976 425 Y CA -0.943 57.084 58.100 -0.121 0.000 1.044 425 Y CB 1.977 40.263 38.460 -0.290 0.000 1.230 425 Y HN 0.787 nan 8.280 nan 0.000 0.455 426 K N 4.229 124.668 120.400 0.064 0.000 2.316 426 K HA 0.488 4.804 4.320 -0.006 0.000 0.289 426 K C -1.353 175.236 176.600 -0.018 0.000 1.070 426 K CA 0.065 56.364 56.287 0.020 0.000 0.928 426 K CB 0.171 32.684 32.500 0.022 0.000 1.039 426 K HN 0.620 nan 8.250 nan 0.000 0.480 427 I N 4.307 124.867 120.570 -0.016 0.000 2.447 427 I HA 0.271 4.438 4.170 -0.006 0.000 0.287 427 I C -0.926 175.190 176.117 -0.003 0.000 1.023 427 I CA -0.808 60.467 61.300 -0.043 0.000 1.083 427 I CB 1.895 39.862 38.000 -0.055 0.000 1.245 427 I HN 0.536 nan 8.210 nan 0.000 0.434 428 D N 5.367 125.779 120.400 0.021 0.000 2.787 428 D HA 0.580 5.217 4.640 -0.006 0.000 0.246 428 D C 0.155 176.473 176.300 0.030 0.000 1.150 428 D CA 0.182 54.195 54.000 0.022 0.000 0.864 428 D CB 2.647 43.462 40.800 0.025 0.000 1.481 428 D HN 0.840 nan 8.370 nan 0.000 0.509 429 G N 1.823 110.632 108.800 0.014 0.000 2.698 429 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.225 429 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.225 429 G C 0.428 175.335 174.900 0.011 0.000 1.345 429 G CA -0.396 44.711 45.100 0.011 0.000 0.871 429 G HN 0.490 nan 8.290 nan 0.000 0.540 430 K N 0.120 120.524 120.400 0.006 0.000 2.314 430 K HA 0.301 4.618 4.320 -0.006 0.000 0.198 430 K C 1.337 177.948 176.600 0.019 0.000 1.045 430 K CA 0.924 57.212 56.287 0.003 0.000 0.988 430 K CB 0.369 32.864 32.500 -0.008 0.000 0.783 430 K HN 0.907 nan 8.250 nan 0.000 0.484 431 G N 0.216 109.037 108.800 0.034 0.000 2.605 431 G HA2 0.474 4.431 3.960 -0.006 0.000 0.296 431 G HA3 0.474 4.431 3.960 -0.006 0.000 0.296 431 G C -2.238 172.742 174.900 0.134 0.000 1.304 431 G CA -0.567 44.563 45.100 0.051 0.000 0.941 431 G HN 0.198 nan 8.290 nan 0.000 0.475 432 W N 0.628 121.859 121.300 -0.116 0.000 3.363 432 W HA 0.594 5.251 4.660 -0.006 0.000 0.306 432 W C -1.097 175.307 176.519 -0.191 0.000 1.253 432 W CA -0.743 56.514 57.345 -0.146 0.000 1.195 432 W CB 1.576 30.949 29.460 -0.144 0.000 1.366 432 W HN 0.811 nan 8.180 nan 0.000 0.551 433 Q N 4.052 123.111 119.800 -1.235 0.000 2.421 433 Q HA 0.367 4.704 4.340 -0.006 0.000 0.280 433 Q C 0.130 174.629 176.000 -2.501 0.000 1.085 433 Q CA -1.000 53.903 55.803 -1.501 0.000 0.807 433 Q CB 2.940 31.291 28.738 -0.645 0.000 1.405 433 Q HN 0.617 nan 8.270 nan 0.000 0.419 434 K N 0.466 119.119 120.400 -2.912 0.000 2.026 434 K HA -0.148 4.168 4.320 -0.006 0.000 0.208 434 K C -0.343 175.599 176.600 -1.098 0.000 1.048 434 K CA 2.400 57.556 56.287 -1.886 0.000 0.929 434 K CB 0.206 31.887 32.500 -1.364 0.000 0.713 434 K HN 0.859 nan 8.250 nan 0.000 0.439 435 D N -2.522 117.271 120.400 -1.011 0.000 2.713 435 D HA 0.004 4.640 4.640 -0.006 0.000 0.306 435 D C 0.026 176.141 176.300 -0.309 0.000 1.299 435 D CA -0.778 52.926 54.000 -0.494 0.000 0.823 435 D CB 0.455 41.081 40.800 -0.291 0.000 1.353 435 D HN -0.098 nan 8.370 nan 0.000 0.447 436 K N 0.013 120.318 120.400 -0.158 0.000 2.280 436 K HA -0.126 4.190 4.320 -0.006 0.000 0.202 436 K C 1.446 178.064 176.600 0.030 0.000 1.047 436 K CA 1.780 58.031 56.287 -0.060 0.000 0.942 436 K CB -1.028 31.443 32.500 -0.048 0.000 0.739 436 K HN 0.456 nan 8.250 nan 0.000 0.457 437 S N -0.440 115.296 115.700 0.060 0.000 2.547 437 S HA -0.087 4.379 4.470 -0.006 0.000 0.235 437 S C 0.930 175.701 174.600 0.284 0.000 0.980 437 S CA -0.011 58.276 58.200 0.145 0.000 0.941 437 S CB -0.460 62.827 63.200 0.146 0.000 0.763 437 S HN 0.418 nan 8.310 nan 0.000 0.532 438 W N 2.531 123.807 121.300 -0.040 0.000 3.256 438 W HA 0.497 5.153 4.660 -0.006 0.000 0.269 438 W C 1.730 178.268 176.519 0.032 0.000 1.310 438 W CA -0.531 56.818 57.345 0.007 0.000 1.673 438 W CB -0.954 28.491 29.460 -0.024 0.000 1.115 438 W HN 0.572 nan 8.180 nan 0.000 0.686 439 G N 0.963 109.883 108.800 0.200 0.000 2.574 439 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.286 439 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.286 439 G C 1.091 176.065 174.900 0.123 0.000 1.212 439 G CA 0.303 45.477 45.100 0.122 0.000 0.979 439 G HN 0.479 nan 8.290 nan 0.000 0.557 440 G N -0.726 108.143 108.800 0.115 0.000 3.141 440 G HA2 0.400 4.357 3.960 -0.006 0.000 0.218 440 G HA3 0.400 4.357 3.960 -0.006 0.000 0.218 440 G C 0.413 175.401 174.900 0.146 0.000 1.170 440 G CA 0.874 46.031 45.100 0.096 0.000 0.769 440 G HN 0.890 nan 8.290 nan 0.000 0.546 441 Y N 2.009 122.364 120.300 0.091 0.000 2.319 441 Y HA 0.432 4.979 4.550 -0.006 0.000 0.328 441 Y C -0.237 175.792 175.900 0.215 0.000 1.133 441 Y CA -1.294 56.873 58.100 0.111 0.000 1.265 441 Y CB 0.582 39.070 38.460 0.047 0.000 1.218 441 Y HN -0.009 nan 8.280 nan 0.000 0.508 442 N N 4.062 122.278 118.700 -0.806 0.000 2.235 442 N HA 0.296 5.033 4.740 -0.006 0.000 0.293 442 N C -1.729 173.379 175.510 -0.671 0.000 1.083 442 N CA -0.697 52.029 53.050 -0.541 0.000 0.801 442 N CB 2.475 40.838 38.487 -0.206 0.000 1.559 442 N HN 0.350 nan 8.380 nan 0.000 0.472 443 V N 1.600 121.410 119.914 -0.174 0.000 2.555 443 V HA 0.225 4.342 4.120 -0.006 0.000 0.286 443 V C 0.718 176.807 176.094 -0.007 0.000 1.044 443 V CA 0.073 62.388 62.300 0.025 0.000 1.026 443 V CB 0.797 32.782 31.823 0.269 0.000 0.981 443 V HN 0.804 nan 8.190 nan 0.000 0.480 444 T N 3.650 118.185 114.554 -0.031 0.000 2.918 444 T HA 0.799 5.146 4.350 -0.006 0.000 0.286 444 T C -0.497 174.177 174.700 -0.044 0.000 1.026 444 T CA -1.064 61.028 62.100 -0.013 0.000 1.031 444 T CB 1.869 70.750 68.868 0.022 0.000 1.046 444 T HN 0.788 nan 8.240 nan 0.000 0.479 445 R N 0.812 121.309 120.500 -0.006 0.000 2.803 445 R HA 0.494 4.830 4.340 -0.006 0.000 0.276 445 R C 0.008 176.358 176.300 0.084 0.000 0.978 445 R CA -1.091 55.024 56.100 0.025 0.000 0.939 445 R CB 0.833 31.145 30.300 0.019 0.000 1.179 445 R HN 0.612 nan 8.270 nan 0.000 0.472 446 Y N 0.952 121.263 120.300 0.018 0.000 2.153 446 Y HA -0.005 4.542 4.550 -0.006 0.000 0.289 446 Y C 0.378 176.295 175.900 0.028 0.000 1.127 446 Y CA 1.538 59.658 58.100 0.035 0.000 1.131 446 Y CB 0.397 38.892 38.460 0.058 0.000 0.995 446 Y HN 0.719 nan 8.280 nan 0.000 0.505 447 E N 0.797 121.044 120.200 0.078 0.000 2.134 447 E HA 0.381 4.728 4.350 -0.006 0.000 0.278 447 E C -1.418 175.174 176.600 -0.014 0.000 0.959 447 E CA -0.598 55.791 56.400 -0.019 0.000 0.783 447 E CB 1.106 30.859 29.700 0.088 0.000 1.095 447 E HN -0.005 nan 8.360 nan 0.000 0.399 448 V N 5.295 125.178 119.914 -0.051 0.000 2.389 448 V HA 0.171 4.287 4.120 -0.006 0.000 0.264 448 V C -0.193 175.887 176.094 -0.022 0.000 1.049 448 V CA -0.495 61.787 62.300 -0.031 0.000 0.932 448 V CB 1.009 32.809 31.823 -0.039 0.000 1.011 448 V HN 0.451 nan 8.190 nan 0.000 0.475 449 V N 5.646 125.552 119.914 -0.012 0.000 2.357 449 V HA 0.377 4.494 4.120 -0.006 0.000 0.281 449 V C -0.056 176.031 176.094 -0.012 0.000 1.015 449 V CA -0.851 61.440 62.300 -0.014 0.000 0.827 449 V CB 1.413 33.227 31.823 -0.015 0.000 1.018 449 V HN 0.819 nan 8.190 nan 0.000 0.432 450 N N 3.605 122.298 118.700 -0.012 0.000 2.514 450 N HA 0.704 5.441 4.740 -0.006 0.000 0.277 450 N C 0.554 176.059 175.510 -0.009 0.000 1.126 450 N CA 0.931 53.976 53.050 -0.008 0.000 0.978 450 N CB 2.071 40.554 38.487 -0.007 0.000 1.106 450 N HN 1.012 nan 8.380 nan 0.000 0.461 451 G N 1.600 110.397 108.800 -0.005 0.000 2.280 451 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.277 451 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.277 451 G C -1.303 173.595 174.900 -0.003 0.000 1.288 451 G CA -0.856 44.241 45.100 -0.006 0.000 1.075 451 G HN 0.495 nan 8.290 nan 0.000 0.480 452 N N 1.361 120.056 118.700 -0.009 0.000 2.406 452 N HA 0.430 5.167 4.740 -0.006 0.000 0.251 452 N C -0.175 175.329 175.510 -0.011 0.000 1.069 452 N CA -0.071 52.974 53.050 -0.008 0.000 0.947 452 N CB 0.876 39.350 38.487 -0.022 0.000 1.111 452 N HN 0.413 nan 8.380 nan 0.000 0.497 453 I N 2.535 123.118 120.570 0.022 0.000 2.339 453 I HA 0.175 4.341 4.170 -0.006 0.000 0.290 453 I C 0.490 176.609 176.117 0.003 0.000 0.994 453 I CA -0.809 60.492 61.300 0.002 0.000 1.191 453 I CB 0.996 39.022 38.000 0.043 0.000 1.343 453 I HN 0.444 nan 8.210 nan 0.000 0.458 454 D N 5.005 125.322 120.400 -0.139 0.000 2.487 454 D HA 0.192 4.829 4.640 -0.006 0.000 0.262 454 D C 0.972 176.938 176.300 -0.557 0.000 1.130 454 D CA -0.746 53.149 54.000 -0.174 0.000 1.038 454 D CB 1.032 41.765 40.800 -0.112 0.000 1.142 454 D HN 0.217 nan 8.370 nan 0.000 0.575 455 L N 0.078 121.037 121.223 -0.439 0.000 2.012 455 L HA -0.126 4.211 4.340 -0.006 0.000 0.210 455 L C 2.213 178.877 176.870 -0.343 0.000 1.073 455 L CA 2.068 56.592 54.840 -0.527 0.000 0.748 455 L CB -0.839 41.158 42.059 -0.104 0.000 0.891 455 L HN 0.640 nan 8.230 nan 0.000 0.431 456 K N -1.134 119.149 120.400 -0.195 0.000 2.044 456 K HA -0.304 4.012 4.320 -0.006 0.000 0.210 456 K C 2.247 178.766 176.600 -0.135 0.000 1.049 456 K CA 1.960 58.176 56.287 -0.118 0.000 0.927 456 K CB -0.198 32.252 32.500 -0.083 0.000 0.713 456 K HN 0.402 nan 8.250 nan 0.000 0.443 457 Q N 0.485 120.174 119.800 -0.186 0.000 2.050 457 Q HA -0.082 4.255 4.340 -0.006 0.000 0.202 457 Q C 1.746 177.640 176.000 -0.178 0.000 0.980 457 Q CA 2.123 57.831 55.803 -0.158 0.000 0.840 457 Q CB -0.473 28.170 28.738 -0.157 0.000 0.898 457 Q HN 0.381 nan 8.270 nan 0.000 0.424 458 A N 0.121 122.713 122.820 -0.380 0.000 1.978 458 A HA -0.130 4.187 4.320 -0.006 0.000 0.220 458 A C 2.139 179.754 177.584 0.051 0.000 1.170 458 A CA 1.522 53.344 52.037 -0.357 0.000 0.636 458 A CB -0.686 17.552 19.000 -1.271 0.000 0.810 458 A HN 0.500 nan 8.150 nan 0.000 0.448 459 I N -1.069 119.528 120.570 0.044 0.000 2.286 459 I HA -0.196 3.971 4.170 -0.006 0.000 0.245 459 I C 2.506 178.663 176.117 0.066 0.000 1.104 459 I CA 1.479 62.856 61.300 0.128 0.000 1.397 459 I CB -0.348 37.698 38.000 0.077 0.000 1.072 459 I HN 0.528 nan 8.210 nan 0.000 0.417 460 E N 1.301 121.513 120.200 0.021 0.000 2.049 460 E HA -0.273 4.074 4.350 -0.006 0.000 0.198 460 E C 1.850 178.477 176.600 0.045 0.000 1.007 460 E CA 2.162 58.576 56.400 0.023 0.000 0.809 460 E CB 0.038 29.733 29.700 -0.008 0.000 0.749 460 E HN 0.484 nan 8.360 nan 0.000 0.450 461 S N -0.595 115.132 115.700 0.046 0.000 2.577 461 S HA 0.137 4.604 4.470 -0.006 0.000 0.219 461 S C 0.585 175.261 174.600 0.127 0.000 0.962 461 S CA 0.318 58.564 58.200 0.076 0.000 0.921 461 S CB 0.608 63.840 63.200 0.054 0.000 0.789 461 S HN 0.223 nan 8.310 nan 0.000 0.497 462 S N 2.171 117.958 115.700 0.146 0.000 3.550 462 S HA -0.190 4.276 4.470 -0.006 0.000 0.372 462 S C -0.264 174.481 174.600 0.241 0.000 0.966 462 S CA 0.467 58.781 58.200 0.190 0.000 1.229 462 S CB -1.977 61.297 63.200 0.125 0.000 0.917 462 S HN 0.763 nan 8.310 nan 0.000 0.496 463 D N 1.305 121.867 120.400 0.270 0.000 2.349 463 D HA 0.091 4.727 4.640 -0.006 0.000 0.266 463 D C 1.398 177.864 176.300 0.276 0.000 1.293 463 D CA -0.214 53.910 54.000 0.208 0.000 0.926 463 D CB 0.291 41.164 40.800 0.121 0.000 1.090 463 D HN 0.483 nan 8.370 nan 0.000 0.502 464 N N 3.858 122.621 118.700 0.105 0.000 2.149 464 N HA -0.143 4.594 4.740 -0.006 0.000 0.188 464 N C 1.820 177.276 175.510 -0.090 0.000 1.019 464 N CA 0.743 53.730 53.050 -0.104 0.000 0.857 464 N CB 0.067 38.170 38.487 -0.639 0.000 0.997 464 N HN 0.592 nan 8.380 nan 0.000 0.426 465 I N 0.017 120.540 120.570 -0.079 0.000 2.226 465 I HA -0.253 3.914 4.170 -0.006 0.000 0.245 465 I C 2.117 178.107 176.117 -0.212 0.000 1.100 465 I CA 0.851 62.069 61.300 -0.136 0.000 1.374 465 I CB -0.307 37.593 38.000 -0.166 0.000 1.057 465 I HN -0.027 nan 8.210 nan 0.000 0.413 466 F N 1.439 121.240 119.950 -0.250 0.000 2.095 466 F HA -0.270 4.254 4.527 -0.006 0.000 0.298 466 F C 2.066 177.627 175.800 -0.397 0.000 1.104 466 F CA 1.791 59.581 58.000 -0.351 0.000 1.232 466 F CB -0.324 38.426 39.000 -0.416 0.000 0.987 466 F HN -0.109 nan 8.300 nan 0.000 0.475 467 F N -0.033 120.053 119.950 0.227 0.000 2.407 467 F HA 0.023 4.546 4.527 -0.006 0.000 0.299 467 F C 2.424 178.284 175.800 0.100 0.000 1.097 467 F CA 0.684 58.802 58.000 0.198 0.000 1.422 467 F CB -1.026 38.158 39.000 0.306 0.000 1.067 467 F HN 0.061 nan 8.300 nan 0.000 0.539 468 A N 0.455 123.413 122.820 0.231 0.000 1.873 468 A HA -0.143 4.173 4.320 -0.006 0.000 0.215 468 A C 2.378 179.929 177.584 -0.055 0.000 1.186 468 A CA 1.149 53.316 52.037 0.216 0.000 0.616 468 A CB -0.457 18.739 19.000 0.327 0.000 0.823 468 A HN 0.146 nan 8.150 nan 0.000 0.442 469 R N -0.419 119.834 120.500 -0.411 0.000 2.096 469 R HA -0.091 4.246 4.340 -0.006 0.000 0.235 469 R C 2.059 178.031 176.300 -0.548 0.000 1.127 469 R CA 1.434 57.072 56.100 -0.771 0.000 0.968 469 R CB -0.840 28.440 30.300 -1.701 0.000 0.861 469 R HN 0.443 nan 8.270 nan 0.000 0.440 470 V N 0.949 120.632 119.914 -0.386 0.000 2.358 470 V HA -0.203 3.914 4.120 -0.006 0.000 0.246 470 V C 2.520 178.636 176.094 0.038 0.000 1.047 470 V CA 1.830 64.068 62.300 -0.104 0.000 1.035 470 V CB -0.691 31.135 31.823 0.005 0.000 0.658 470 V HN 0.325 nan 8.190 nan 0.000 0.452 471 A N -0.270 122.583 122.820 0.055 0.000 1.898 471 A HA -0.105 4.212 4.320 -0.006 0.000 0.216 471 A C 2.198 179.784 177.584 0.003 0.000 1.181 471 A CA 1.523 53.588 52.037 0.048 0.000 0.620 471 A CB -0.481 18.414 19.000 -0.175 0.000 0.819 471 A HN 0.490 nan 8.150 nan 0.000 0.442 472 L N -0.572 120.648 121.223 -0.004 0.000 2.046 472 L HA -0.182 4.155 4.340 -0.006 0.000 0.208 472 L C 2.645 179.539 176.870 0.040 0.000 1.077 472 L CA 1.325 56.189 54.840 0.040 0.000 0.747 472 L CB -0.548 41.566 42.059 0.092 0.000 0.896 472 L HN 0.372 nan 8.230 nan 0.000 0.432 473 E N 0.190 120.401 120.200 0.018 0.000 2.110 473 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 473 E C 2.342 178.983 176.600 0.069 0.000 0.988 473 E CA 1.168 57.598 56.400 0.049 0.000 0.804 473 E CB -0.140 29.603 29.700 0.072 0.000 0.745 473 E HN 0.496 nan 8.360 nan 0.000 0.458 474 L N -0.243 121.035 121.223 0.090 0.000 2.027 474 L HA -0.042 4.295 4.340 -0.006 0.000 0.206 474 L C 1.213 178.146 176.870 0.106 0.000 1.074 474 L CA 0.921 55.831 54.840 0.116 0.000 0.745 474 L CB -0.425 41.749 42.059 0.192 0.000 0.898 474 L HN 0.186 nan 8.230 nan 0.000 0.433 475 G N -1.154 107.704 108.800 0.097 0.000 2.705 475 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.686 475 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.686 475 G C 0.666 175.630 174.900 0.108 0.000 1.285 475 G CA -0.118 45.030 45.100 0.080 0.000 0.800 475 G HN 0.272 nan 8.290 nan 0.000 0.611 476 S N 0.930 116.675 115.700 0.075 0.000 2.368 476 S HA -0.269 4.197 4.470 -0.006 0.000 0.226 476 S C 2.119 176.801 174.600 0.136 0.000 1.044 476 S CA 2.142 60.399 58.200 0.095 0.000 1.062 476 S CB -0.338 62.892 63.200 0.050 0.000 0.931 476 S HN 1.002 nan 8.310 nan 0.000 0.440 477 K N 1.294 121.750 120.400 0.094 0.000 2.009 477 K HA -0.131 4.185 4.320 -0.006 0.000 0.210 477 K C 2.395 179.047 176.600 0.087 0.000 1.049 477 K CA 1.671 58.005 56.287 0.078 0.000 0.929 477 K CB -0.196 32.336 32.500 0.054 0.000 0.714 477 K HN 0.417 nan 8.250 nan 0.000 0.440 478 K N -0.478 119.980 120.400 0.096 0.000 2.097 478 K HA -0.149 4.168 4.320 -0.006 0.000 0.205 478 K C 2.029 178.689 176.600 0.099 0.000 1.050 478 K CA 1.359 57.696 56.287 0.083 0.000 0.938 478 K CB -0.221 32.329 32.500 0.082 0.000 0.718 478 K HN 0.122 nan 8.250 nan 0.000 0.442 479 F N 2.321 122.280 119.950 0.015 0.000 2.051 479 F HA -0.207 4.316 4.527 -0.006 0.000 0.296 479 F C 2.418 178.221 175.800 0.005 0.000 1.122 479 F CA 1.665 59.673 58.000 0.014 0.000 1.201 479 F CB -0.181 38.830 39.000 0.019 0.000 0.978 479 F HN 0.033 nan 8.300 nan 0.000 0.472 480 E N 0.195 120.520 120.200 0.208 0.000 2.070 480 E HA -0.293 4.054 4.350 -0.006 0.000 0.197 480 E C 2.203 178.787 176.600 -0.027 0.000 1.004 480 E CA 1.799 58.254 56.400 0.092 0.000 0.805 480 E CB -0.117 29.654 29.700 0.118 0.000 0.744 480 E HN 0.418 nan 8.360 nan 0.000 0.451 481 K N -0.772 119.619 120.400 -0.016 0.000 2.097 481 K HA -0.071 4.245 4.320 -0.006 0.000 0.205 481 K C 2.122 178.670 176.600 -0.087 0.000 1.050 481 K CA 0.936 57.202 56.287 -0.036 0.000 0.938 481 K CB -0.187 32.306 32.500 -0.012 0.000 0.718 481 K HN 0.218 nan 8.250 nan 0.000 0.442 482 G N 1.058 109.780 108.800 -0.130 0.000 2.422 482 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.218 482 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.218 482 G C 1.449 176.208 174.900 -0.234 0.000 1.146 482 G CA 0.512 45.506 45.100 -0.176 0.000 0.769 482 G HN 0.061 nan 8.290 nan 0.000 0.547 483 M N 0.516 119.929 119.600 -0.311 0.000 2.099 483 M HA 0.016 4.493 4.480 -0.006 0.000 0.262 483 M C 2.457 178.658 176.300 -0.166 0.000 1.067 483 M CA 1.256 56.388 55.300 -0.280 0.000 1.124 483 M CB -0.845 31.573 32.600 -0.304 0.000 1.353 483 M HN 0.217 nan 8.290 nan 0.000 0.410 484 K N 0.022 120.352 120.400 -0.116 0.000 2.147 484 K HA -0.174 4.143 4.320 -0.006 0.000 0.205 484 K C 2.019 178.563 176.600 -0.092 0.000 1.049 484 K CA 1.111 57.354 56.287 -0.072 0.000 0.936 484 K CB -0.190 32.289 32.500 -0.036 0.000 0.722 484 K HN 0.259 nan 8.250 nan 0.000 0.446 485 K N 1.352 121.687 120.400 -0.109 0.000 2.147 485 K HA -0.085 4.232 4.320 -0.006 0.000 0.205 485 K C 1.685 178.183 176.600 -0.170 0.000 1.049 485 K CA 0.894 57.113 56.287 -0.115 0.000 0.936 485 K CB 0.079 32.518 32.500 -0.102 0.000 0.722 485 K HN 0.081 nan 8.250 nan 0.000 0.446 486 L N -0.801 120.302 121.223 -0.199 0.000 2.554 486 L HA 0.115 4.451 4.340 -0.006 0.000 0.226 486 L C 1.291 177.940 176.870 -0.369 0.000 1.137 486 L CA 0.652 55.336 54.840 -0.260 0.000 0.863 486 L CB 0.131 42.053 42.059 -0.228 0.000 0.985 486 L HN 0.627 nan 8.230 nan 0.000 0.451 487 G N -0.453 108.172 108.800 -0.291 0.000 2.195 487 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.224 487 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.224 487 G C 0.269 175.125 174.900 -0.074 0.000 0.990 487 G CA -0.125 44.801 45.100 -0.289 0.000 0.639 487 G HN 0.042 nan 8.290 nan 0.000 0.514 488 V N 1.233 121.096 119.914 -0.085 0.000 2.450 488 V HA 0.462 4.579 4.120 -0.006 0.000 0.281 488 V C 1.722 177.834 176.094 0.030 0.000 1.019 488 V CA 1.672 63.965 62.300 -0.013 0.000 1.062 488 V CB 0.389 32.182 31.823 -0.050 0.000 0.979 488 V HN 1.926 nan 8.190 nan 0.000 0.477 489 G N 3.683 112.532 108.800 0.081 0.000 2.218 489 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.216 489 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.216 489 G C 0.076 175.039 174.900 0.104 0.000 0.994 489 G CA 0.014 45.162 45.100 0.080 0.000 0.637 489 G HN 0.620 nan 8.290 nan 0.000 0.505 490 E N 0.770 121.062 120.200 0.153 0.000 2.322 490 E HA 0.428 4.775 4.350 -0.006 0.000 0.257 490 E C -0.690 176.025 176.600 0.192 0.000 1.155 490 E CA -0.709 55.800 56.400 0.182 0.000 0.936 490 E CB 0.633 30.499 29.700 0.277 0.000 1.130 490 E HN 0.225 nan 8.360 nan 0.000 0.465 491 D N 0.955 121.439 120.400 0.140 0.000 2.304 491 D HA 0.174 4.811 4.640 -0.006 0.000 0.250 491 D C -0.096 176.233 176.300 0.047 0.000 1.107 491 D CA 0.031 54.083 54.000 0.087 0.000 0.885 491 D CB 0.763 41.584 40.800 0.035 0.000 1.192 491 D HN 0.229 nan 8.370 nan 0.000 0.436 492 I N 3.920 124.500 120.570 0.017 0.000 2.471 492 I HA 0.065 4.232 4.170 -0.006 0.000 0.286 492 I C -1.514 174.404 176.117 -0.332 0.000 1.079 492 I CA -1.447 59.711 61.300 -0.236 0.000 1.398 492 I CB 0.778 38.785 38.000 0.011 0.000 1.403 492 I HN 0.072 nan 8.210 nan 0.000 0.530 493 P HA 0.089 nan 4.420 nan 0.000 0.226 493 P C -0.292 176.881 177.300 -0.212 0.000 1.783 493 P CA 0.076 62.925 63.100 -0.418 0.000 0.980 493 P CB 0.339 31.690 31.700 -0.583 0.000 1.967 494 S N 1.200 116.879 115.700 -0.035 0.000 2.766 494 S HA 0.406 4.873 4.470 -0.006 0.000 0.307 494 S C 0.415 175.117 174.600 0.171 0.000 1.121 494 S CA -0.605 57.686 58.200 0.151 0.000 0.980 494 S CB 0.944 64.385 63.200 0.402 0.000 1.159 494 S HN 0.182 nan 8.310 nan 0.000 0.546 495 D N 0.115 120.671 120.400 0.259 0.000 2.424 495 D HA 0.173 4.810 4.640 -0.006 0.000 0.220 495 D C -0.542 175.958 176.300 0.334 0.000 1.150 495 D CA -0.021 54.139 54.000 0.266 0.000 0.831 495 D CB -0.311 40.647 40.800 0.263 0.000 0.981 495 D HN 0.345 nan 8.370 nan 0.000 0.500 496 Y N 0.712 121.066 120.300 0.090 0.000 2.470 496 Y HA 0.387 4.933 4.550 -0.006 0.000 0.341 496 Y C -2.674 173.092 175.900 -0.225 0.000 1.021 496 Y CA -2.342 55.691 58.100 -0.113 0.000 1.025 496 Y CB 2.478 40.777 38.460 -0.269 0.000 1.266 496 Y HN -0.245 nan 8.280 nan 0.000 0.448 497 P HA 0.125 nan 4.420 nan 0.000 0.249 497 P C -1.068 176.079 177.300 -0.255 0.000 1.737 497 P CA 0.526 63.374 63.100 -0.421 0.000 1.128 497 P CB -0.803 30.669 31.700 -0.379 0.000 1.942 498 F N 2.130 122.185 119.950 0.175 0.000 2.412 498 F HA 0.194 4.717 4.527 -0.006 0.000 0.348 498 F C 1.324 177.325 175.800 0.336 0.000 1.102 498 F CA -0.491 57.671 58.000 0.270 0.000 1.196 498 F CB 0.355 39.522 39.000 0.277 0.000 1.144 498 F HN 0.206 nan 8.300 nan 0.000 0.541 499 Y N 2.345 122.800 120.300 0.258 0.000 2.511 499 Y HA 0.041 4.587 4.550 -0.006 0.000 0.332 499 Y C 0.630 176.629 175.900 0.166 0.000 1.177 499 Y CA -1.068 57.125 58.100 0.155 0.000 1.422 499 Y CB -0.157 38.374 38.460 0.118 0.000 1.271 499 Y HN 0.461 nan 8.280 nan 0.000 0.550 500 N N 1.167 120.011 118.700 0.239 0.000 2.503 500 N HA 0.391 5.128 4.740 -0.006 0.000 0.267 500 N C 0.074 175.682 175.510 0.164 0.000 1.214 500 N CA -0.201 52.959 53.050 0.183 0.000 0.959 500 N CB 1.036 39.593 38.487 0.116 0.000 1.142 500 N HN 0.698 nan 8.380 nan 0.000 0.455 501 A N 0.679 123.588 122.820 0.149 0.000 2.257 501 A HA 0.508 4.825 4.320 -0.006 0.000 0.290 501 A C -0.156 177.480 177.584 0.087 0.000 1.201 501 A CA -0.250 51.858 52.037 0.119 0.000 0.863 501 A CB 0.381 19.445 19.000 0.106 0.000 1.256 501 A HN 0.753 nan 8.150 nan 0.000 0.506 502 Q N -1.275 118.569 119.800 0.073 0.000 2.320 502 Q HA 0.558 4.895 4.340 -0.006 0.000 0.272 502 Q C -0.927 175.106 176.000 0.055 0.000 1.023 502 Q CA -0.648 55.189 55.803 0.057 0.000 0.855 502 Q CB 1.208 29.977 28.738 0.052 0.000 1.367 502 Q HN 0.460 nan 8.270 nan 0.000 0.406 503 I N 1.061 121.663 120.570 0.054 0.000 2.406 503 I HA -0.037 4.129 4.170 -0.006 0.000 0.249 503 I C 0.735 176.900 176.117 0.079 0.000 1.122 503 I CA 1.271 62.616 61.300 0.075 0.000 1.431 503 I CB 0.294 38.342 38.000 0.080 0.000 1.087 503 I HN 0.866 nan 8.210 nan 0.000 0.424 504 S N -1.557 114.175 115.700 0.054 0.000 2.636 504 S HA 0.284 4.751 4.470 -0.006 0.000 0.268 504 S C 0.061 174.674 174.600 0.022 0.000 1.159 504 S CA -0.874 57.345 58.200 0.032 0.000 0.815 504 S CB 0.947 64.162 63.200 0.026 0.000 1.130 504 S HN -0.064 nan 8.310 nan 0.000 0.471 505 N N 0.754 119.459 118.700 0.009 0.000 2.216 505 N HA 0.069 4.805 4.740 -0.006 0.000 0.183 505 N C 0.996 176.509 175.510 0.006 0.000 1.017 505 N CA 1.466 54.519 53.050 0.006 0.000 0.861 505 N CB -0.262 38.223 38.487 -0.003 0.000 0.986 505 N HN 0.713 nan 8.380 nan 0.000 0.428 506 K N -0.477 119.925 120.400 0.004 0.000 2.678 506 K HA 0.045 4.362 4.320 -0.006 0.000 0.240 506 K C -0.638 175.968 176.600 0.011 0.000 1.508 506 K CA -0.004 56.286 56.287 0.005 0.000 0.824 506 K CB 0.315 32.814 32.500 -0.003 0.000 1.893 506 K HN 0.182 nan 8.250 nan 0.000 0.366 507 N N -0.871 117.834 118.700 0.007 0.000 2.902 507 N HA 0.236 4.973 4.740 -0.006 0.000 0.268 507 N C -0.513 175.001 175.510 0.007 0.000 1.450 507 N CA -0.785 52.274 53.050 0.015 0.000 0.819 507 N CB 0.899 39.394 38.487 0.014 0.000 1.540 507 N HN 0.160 nan 8.380 nan 0.000 0.545 508 L N -0.133 121.100 121.223 0.017 0.000 2.818 508 L HA 0.318 4.655 4.340 -0.006 0.000 0.243 508 L C 0.150 177.011 176.870 -0.014 0.000 1.185 508 L CA -0.086 54.750 54.840 -0.006 0.000 0.988 508 L CB -0.271 41.797 42.059 0.016 0.000 1.292 508 L HN 0.516 nan 8.230 nan 0.000 0.519 509 D N 0.431 120.828 120.400 -0.006 0.000 2.158 509 D HA -0.182 4.454 4.640 -0.006 0.000 0.197 509 D C 1.063 177.353 176.300 -0.017 0.000 0.995 509 D CA 1.117 55.115 54.000 -0.003 0.000 0.846 509 D CB -0.225 40.574 40.800 -0.002 0.000 0.941 509 D HN 0.204 nan 8.370 nan 0.000 0.456 510 N N 1.077 119.752 118.700 -0.041 0.000 2.475 510 N HA -0.053 4.683 4.740 -0.006 0.000 0.267 510 N C 0.680 176.143 175.510 -0.079 0.000 1.169 510 N CA 0.290 53.299 53.050 -0.068 0.000 0.947 510 N CB 0.697 39.123 38.487 -0.101 0.000 1.061 510 N HN 0.025 nan 8.380 nan 0.000 0.466 511 E N 2.837 123.005 120.200 -0.053 0.000 2.110 511 E HA -0.126 4.220 4.350 -0.006 0.000 0.193 511 E C 1.290 177.829 176.600 -0.102 0.000 0.988 511 E CA 0.923 57.324 56.400 0.002 0.000 0.804 511 E CB 0.069 29.865 29.700 0.161 0.000 0.745 511 E HN 0.700 nan 8.360 nan 0.000 0.458 512 I N 0.800 121.159 120.570 -0.351 0.000 2.353 512 I HA -0.224 3.943 4.170 -0.006 0.000 0.248 512 I C 2.306 178.247 176.117 -0.294 0.000 1.119 512 I CA 0.307 61.265 61.300 -0.570 0.000 1.417 512 I CB -0.047 37.487 38.000 -0.776 0.000 1.078 512 I HN 0.200 nan 8.210 nan 0.000 0.421 513 L N 0.669 121.751 121.223 -0.236 0.000 2.046 513 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 513 L C 2.348 179.102 176.870 -0.193 0.000 1.077 513 L CA 1.772 56.498 54.840 -0.190 0.000 0.747 513 L CB -0.940 41.030 42.059 -0.149 0.000 0.896 513 L HN 0.270 nan 8.230 nan 0.000 0.432 514 L N -0.610 120.502 121.223 -0.186 0.000 2.012 514 L HA -0.233 4.103 4.340 -0.006 0.000 0.210 514 L C 2.570 179.285 176.870 -0.258 0.000 1.073 514 L CA 1.629 56.303 54.840 -0.275 0.000 0.748 514 L CB -0.367 41.583 42.059 -0.183 0.000 0.891 514 L HN 0.311 nan 8.230 nan 0.000 0.431 515 A N -0.468 122.315 122.820 -0.061 0.000 1.902 515 A HA -0.258 4.059 4.320 -0.006 0.000 0.217 515 A C 1.849 179.481 177.584 0.081 0.000 1.181 515 A CA 2.032 54.145 52.037 0.125 0.000 0.623 515 A CB -0.603 18.640 19.000 0.404 0.000 0.818 515 A HN 0.477 nan 8.150 nan 0.000 0.443 516 D N -0.219 120.147 120.400 -0.056 0.000 2.178 516 D HA -0.049 4.587 4.640 -0.006 0.000 0.202 516 D C 2.211 178.162 176.300 -0.582 0.000 0.974 516 D CA 1.423 55.227 54.000 -0.326 0.000 0.841 516 D CB -0.235 40.461 40.800 -0.174 0.000 0.953 516 D HN 0.395 nan 8.370 nan 0.000 0.478 517 S N 0.093 115.583 115.700 -0.351 0.000 2.402 517 S HA -0.051 4.416 4.470 -0.006 0.000 0.229 517 S C 2.124 176.610 174.600 -0.190 0.000 1.021 517 S CA 0.889 58.929 58.200 -0.267 0.000 0.974 517 S CB -0.389 62.668 63.200 -0.240 0.000 0.800 517 S HN 0.379 nan 8.310 nan 0.000 0.484 518 G N 1.406 110.071 108.800 -0.224 0.000 2.469 518 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.220 518 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.220 518 G C 1.059 176.090 174.900 0.218 0.000 1.136 518 G CA 1.158 46.297 45.100 0.064 0.000 0.759 518 G HN 0.781 nan 8.290 nan 0.000 0.562 519 Y N -1.906 118.487 120.300 0.156 0.000 2.607 519 Y HA 0.505 5.052 4.550 -0.006 0.000 0.266 519 Y C 1.392 177.330 175.900 0.065 0.000 1.178 519 Y CA -0.779 57.402 58.100 0.135 0.000 1.226 519 Y CB -0.145 38.436 38.460 0.201 0.000 1.144 519 Y HN 0.247 nan 8.280 nan 0.000 0.528 520 G N 0.599 109.302 108.800 -0.162 0.000 2.131 520 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.223 520 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.223 520 G C 0.474 175.290 174.900 -0.140 0.000 0.990 520 G CA 0.297 45.328 45.100 -0.115 0.000 0.671 520 G HN 0.326 nan 8.290 nan 0.000 0.521 521 Q N -0.186 119.418 119.800 -0.327 0.000 2.159 521 Q HA 0.342 4.679 4.340 -0.006 0.000 0.217 521 Q C 1.703 177.611 176.000 -0.153 0.000 0.818 521 Q CA 0.688 56.384 55.803 -0.177 0.000 1.008 521 Q CB 0.610 29.299 28.738 -0.082 0.000 1.148 521 Q HN 0.574 nan 8.270 nan 0.000 0.491 522 G N 0.879 109.577 108.800 -0.171 0.000 3.197 522 G HA2 -0.009 3.947 3.960 -0.006 0.000 0.167 522 G HA3 -0.009 3.947 3.960 -0.006 0.000 0.167 522 G C 0.420 175.282 174.900 -0.063 0.000 1.914 522 G CA -0.030 44.995 45.100 -0.125 0.000 0.956 522 G HN 0.205 nan 8.290 nan 0.000 0.480 523 E N -0.453 119.723 120.200 -0.039 0.000 2.624 523 E HA 0.272 4.619 4.350 -0.006 0.000 0.210 523 E C -0.042 176.568 176.600 0.017 0.000 0.997 523 E CA -0.305 56.090 56.400 -0.009 0.000 0.999 523 E CB 0.650 30.343 29.700 -0.011 0.000 1.040 523 E HN 0.269 nan 8.360 nan 0.000 0.469 524 I N 1.976 122.559 120.570 0.021 0.000 2.588 524 I HA 0.093 4.260 4.170 -0.006 0.000 0.283 524 I C -0.115 176.029 176.117 0.046 0.000 1.119 524 I CA 0.197 61.522 61.300 0.042 0.000 1.419 524 I CB 0.487 38.516 38.000 0.050 0.000 1.394 524 I HN -0.046 nan 8.210 nan 0.000 0.562 525 L N 7.712 128.972 121.223 0.061 0.000 2.409 525 L HA 0.626 4.963 4.340 -0.006 0.000 0.272 525 L C -0.683 176.243 176.870 0.092 0.000 0.980 525 L CA -0.413 54.478 54.840 0.085 0.000 0.826 525 L CB 1.966 44.083 42.059 0.097 0.000 1.268 525 L HN 0.482 nan 8.230 nan 0.000 0.407 526 I N 2.184 122.814 120.570 0.099 0.000 2.686 526 I HA 0.293 4.460 4.170 -0.006 0.000 0.295 526 I C -0.441 175.761 176.117 0.142 0.000 1.114 526 I CA -0.698 60.662 61.300 0.100 0.000 1.038 526 I CB 2.298 40.321 38.000 0.038 0.000 1.238 526 I HN 0.600 nan 8.210 nan 0.000 0.420 527 N N 6.002 124.801 118.700 0.165 0.000 2.513 527 N HA 0.134 4.870 4.740 -0.006 0.000 0.268 527 N C -2.018 173.586 175.510 0.156 0.000 1.180 527 N CA -1.047 52.119 53.050 0.193 0.000 0.948 527 N CB 1.841 40.468 38.487 0.234 0.000 1.083 527 N HN 0.259 nan 8.380 nan 0.000 0.455 528 P HA -0.150 nan 4.420 nan 0.000 0.216 528 P C 1.486 178.834 177.300 0.081 0.000 1.153 528 P CA 0.903 64.147 63.100 0.239 0.000 0.858 528 P CB 0.276 32.167 31.700 0.319 0.000 0.789 529 V N -0.347 119.552 119.914 -0.026 0.000 2.407 529 V HA -0.267 3.850 4.120 -0.006 0.000 0.248 529 V C 2.684 178.696 176.094 -0.135 0.000 1.055 529 V CA 1.977 64.146 62.300 -0.218 0.000 1.049 529 V CB -1.222 30.150 31.823 -0.752 0.000 0.662 529 V HN 0.195 nan 8.190 nan 0.000 0.455 530 Q N -0.176 119.591 119.800 -0.054 0.000 2.119 530 Q HA -0.168 4.168 4.340 -0.006 0.000 0.201 530 Q C 2.189 178.216 176.000 0.044 0.000 0.972 530 Q CA 1.844 57.695 55.803 0.079 0.000 0.847 530 Q CB -0.165 28.667 28.738 0.155 0.000 0.903 530 Q HN 0.647 nan 8.270 nan 0.000 0.433 531 I N 0.486 121.061 120.570 0.008 0.000 2.127 531 I HA -0.328 3.838 4.170 -0.006 0.000 0.241 531 I C 2.284 178.409 176.117 0.014 0.000 1.075 531 I CA 1.081 62.368 61.300 -0.021 0.000 1.334 531 I CB -0.336 37.568 38.000 -0.161 0.000 1.040 531 I HN 0.304 nan 8.210 nan 0.000 0.405 532 L N 0.110 121.313 121.223 -0.034 0.000 2.079 532 L HA -0.238 4.098 4.340 -0.006 0.000 0.210 532 L C 2.732 179.633 176.870 0.052 0.000 1.081 532 L CA 1.317 56.145 54.840 -0.019 0.000 0.752 532 L CB -0.416 41.627 42.059 -0.027 0.000 0.896 532 L HN 0.243 nan 8.230 nan 0.000 0.433 533 S N 0.037 115.769 115.700 0.053 0.000 2.370 533 S HA -0.178 4.289 4.470 -0.006 0.000 0.226 533 S C 1.880 176.501 174.600 0.036 0.000 1.033 533 S CA 1.373 59.622 58.200 0.082 0.000 1.011 533 S CB -0.270 63.046 63.200 0.193 0.000 0.852 533 S HN 0.317 nan 8.310 nan 0.000 0.457 534 I N -0.159 120.424 120.570 0.022 0.000 2.252 534 I HA -0.184 3.983 4.170 -0.006 0.000 0.245 534 I C 1.991 178.117 176.117 0.014 0.000 1.102 534 I CA 1.285 62.565 61.300 -0.033 0.000 1.385 534 I CB -0.375 37.598 38.000 -0.046 0.000 1.064 534 I HN 0.235 nan 8.210 nan 0.000 0.414 535 Y N 1.066 121.318 120.300 -0.080 0.000 2.333 535 Y HA -0.229 4.317 4.550 -0.006 0.000 0.290 535 Y C 2.964 178.813 175.900 -0.084 0.000 1.144 535 Y CA 1.396 59.459 58.100 -0.062 0.000 1.228 535 Y CB -0.696 37.745 38.460 -0.031 0.000 0.985 535 Y HN 0.269 nan 8.280 nan 0.000 0.542 536 S N -0.513 115.223 115.700 0.060 0.000 2.474 536 S HA -0.150 4.317 4.470 -0.006 0.000 0.235 536 S C 2.225 176.782 174.600 -0.071 0.000 0.997 536 S CA 0.612 58.786 58.200 -0.043 0.000 0.949 536 S CB -0.656 62.526 63.200 -0.030 0.000 0.766 536 S HN 0.339 nan 8.310 nan 0.000 0.517 537 A N 2.083 124.869 122.820 -0.056 0.000 2.024 537 A HA 0.083 4.399 4.320 -0.006 0.000 0.220 537 A C 2.186 179.730 177.584 -0.067 0.000 1.164 537 A CA 1.334 53.332 52.037 -0.066 0.000 0.643 537 A CB -0.862 18.088 19.000 -0.083 0.000 0.806 537 A HN 0.599 nan 8.150 nan 0.000 0.451 538 L N -0.964 120.216 121.223 -0.070 0.000 2.191 538 L HA -0.104 4.233 4.340 -0.006 0.000 0.212 538 L C 1.364 178.204 176.870 -0.051 0.000 1.103 538 L CA 0.974 55.790 54.840 -0.041 0.000 0.769 538 L CB -0.211 41.855 42.059 0.012 0.000 0.908 538 L HN 0.300 nan 8.230 nan 0.000 0.438 539 E N -0.899 119.231 120.200 -0.118 0.000 2.734 539 E HA 0.092 4.438 4.350 -0.006 0.000 0.211 539 E C -0.216 176.323 176.600 -0.101 0.000 0.991 539 E CA 0.089 56.415 56.400 -0.123 0.000 1.065 539 E CB 0.365 29.917 29.700 -0.247 0.000 1.047 539 E HN 0.172 nan 8.360 nan 0.000 0.470 540 N N 1.526 120.182 118.700 -0.073 0.000 2.517 540 N HA 0.042 4.778 4.740 -0.006 0.000 0.285 540 N C -0.570 174.922 175.510 -0.031 0.000 1.528 540 N CA -0.116 52.903 53.050 -0.052 0.000 0.892 540 N CB -0.202 38.258 38.487 -0.046 0.000 1.356 540 N HN -0.112 nan 8.380 nan 0.000 0.495 541 N N 0.718 119.402 118.700 -0.027 0.000 2.721 541 N HA -0.197 4.540 4.740 -0.006 0.000 0.249 541 N C 0.726 176.224 175.510 -0.021 0.000 1.072 541 N CA 1.371 54.411 53.050 -0.017 0.000 0.710 541 N CB -1.444 37.037 38.487 -0.009 0.000 0.993 541 N HN 0.662 nan 8.380 nan 0.000 0.547 542 G N -1.345 107.437 108.800 -0.031 0.000 2.159 542 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.256 542 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.256 542 G C -0.063 174.809 174.900 -0.046 0.000 0.977 542 G CA 0.447 45.523 45.100 -0.040 0.000 0.652 542 G HN 0.559 nan 8.290 nan 0.000 0.531 543 N N -0.396 118.282 118.700 -0.036 0.000 2.362 543 N HA 0.682 5.419 4.740 -0.006 0.000 0.299 543 N C -0.390 175.104 175.510 -0.026 0.000 1.170 543 N CA -0.551 52.480 53.050 -0.031 0.000 0.825 543 N CB 1.648 40.132 38.487 -0.005 0.000 1.299 543 N HN 0.159 nan 8.380 nan 0.000 0.502 544 I N 1.614 122.168 120.570 -0.026 0.000 2.355 544 I HA 0.221 4.388 4.170 -0.006 0.000 0.288 544 I C -0.112 176.097 176.117 0.153 0.000 0.999 544 I CA -0.668 60.640 61.300 0.014 0.000 1.163 544 I CB 0.971 38.900 38.000 -0.117 0.000 1.316 544 I HN 0.229 nan 8.210 nan 0.000 0.454 545 N N 3.688 122.491 118.700 0.171 0.000 2.483 545 N HA 0.445 5.182 4.740 -0.006 0.000 0.269 545 N C -0.146 175.559 175.510 0.326 0.000 1.209 545 N CA -0.226 52.953 53.050 0.215 0.000 0.969 545 N CB 1.080 39.666 38.487 0.164 0.000 1.173 545 N HN 0.695 nan 8.380 nan 0.000 0.475 546 A N 2.056 125.035 122.820 0.266 0.000 2.409 546 A HA 0.299 4.616 4.320 -0.006 0.000 0.267 546 A C -2.134 175.600 177.584 0.249 0.000 1.127 546 A CA -1.052 51.088 52.037 0.171 0.000 0.795 546 A CB -0.269 18.719 19.000 -0.020 0.000 1.061 546 A HN 0.494 nan 8.150 nan 0.000 0.502 547 P HA 0.235 nan 4.420 nan 0.000 0.276 547 P C -0.951 176.499 177.300 0.250 0.000 1.230 547 P CA 0.582 63.776 63.100 0.157 0.000 0.776 547 P CB 0.680 32.399 31.700 0.032 0.000 0.888 548 H N 2.422 121.562 119.070 0.116 0.000 3.037 548 H HA 0.303 4.856 4.556 -0.006 0.000 0.355 548 H C -0.469 174.931 175.328 0.119 0.000 1.263 548 H CA -0.983 55.152 56.048 0.144 0.000 1.129 548 H CB 0.892 30.709 29.762 0.091 0.000 1.861 548 H HN 0.203 nan 8.280 nan 0.000 0.546 549 L N -0.624 120.686 121.223 0.146 0.000 2.858 549 L HA 0.432 4.769 4.340 -0.006 0.000 0.251 549 L C -0.224 176.668 176.870 0.036 0.000 1.149 549 L CA -0.074 54.783 54.840 0.028 0.000 0.955 549 L CB -0.067 42.003 42.059 0.019 0.000 1.289 549 L HN 0.322 nan 8.230 nan 0.000 0.542 550 L N 1.147 122.431 121.223 0.101 0.000 2.289 550 L HA 0.412 4.748 4.340 -0.006 0.000 0.285 550 L C 1.407 178.326 176.870 0.083 0.000 1.049 550 L CA -0.638 54.214 54.840 0.019 0.000 0.804 550 L CB 1.718 43.729 42.059 -0.080 0.000 1.195 550 L HN 0.022 nan 8.230 nan 0.000 0.428 551 K N 1.514 121.927 120.400 0.021 0.000 2.152 551 K HA -0.181 4.136 4.320 -0.006 0.000 0.206 551 K C 1.107 177.727 176.600 0.033 0.000 1.048 551 K CA 1.689 57.997 56.287 0.034 0.000 0.933 551 K CB 0.060 32.559 32.500 -0.002 0.000 0.721 551 K HN 0.543 nan 8.250 nan 0.000 0.447 552 D N -0.026 120.372 120.400 -0.003 0.000 2.317 552 D HA -0.038 4.599 4.640 -0.006 0.000 0.211 552 D C -0.108 176.178 176.300 -0.024 0.000 0.966 552 D CA 0.613 54.602 54.000 -0.018 0.000 0.876 552 D CB -0.153 40.623 40.800 -0.040 0.000 0.927 552 D HN 0.155 nan 8.370 nan 0.000 0.519 553 T N 2.872 117.418 114.554 -0.013 0.000 2.870 553 T HA 0.078 4.425 4.350 -0.006 0.000 0.300 553 T C 0.590 175.174 174.700 -0.193 0.000 0.989 553 T CA -0.360 61.686 62.100 -0.090 0.000 1.139 553 T CB 0.927 69.753 68.868 -0.070 0.000 0.920 553 T HN 0.070 nan 8.240 nan 0.000 0.537 554 K N 3.261 123.553 120.400 -0.179 0.000 2.174 554 K HA 0.246 4.562 4.320 -0.006 0.000 0.275 554 K C -0.304 176.152 176.600 -0.240 0.000 1.015 554 K CA -0.858 55.335 56.287 -0.156 0.000 0.933 554 K CB 0.631 33.084 32.500 -0.078 0.000 1.025 554 K HN 0.328 nan 8.250 nan 0.000 0.463 555 N N 2.434 121.043 118.700 -0.151 0.000 2.454 555 N HA 0.034 4.771 4.740 -0.006 0.000 0.254 555 N C -0.484 175.001 175.510 -0.041 0.000 1.228 555 N CA 0.168 53.167 53.050 -0.083 0.000 0.900 555 N CB 0.509 39.022 38.487 0.044 0.000 1.089 555 N HN 0.613 nan 8.380 nan 0.000 0.449 556 K N -1.829 118.567 120.400 -0.006 0.000 2.542 556 K HA 0.408 4.725 4.320 -0.006 0.000 0.259 556 K C -1.346 175.302 176.600 0.081 0.000 0.932 556 K CA -0.939 55.361 56.287 0.022 0.000 0.820 556 K CB 0.830 33.327 32.500 -0.005 0.000 1.345 556 K HN 0.032 nan 8.250 nan 0.000 0.432 557 V N 2.541 122.510 119.914 0.091 0.000 2.637 557 V HA 0.012 4.129 4.120 -0.006 0.000 0.296 557 V C 0.230 176.454 176.094 0.216 0.000 1.046 557 V CA -0.121 62.258 62.300 0.132 0.000 1.066 557 V CB 0.569 32.445 31.823 0.088 0.000 0.968 557 V HN 0.927 nan 8.190 nan 0.000 0.483 558 W N 4.092 125.402 121.300 0.018 0.000 2.780 558 W HA 0.313 4.970 4.660 -0.006 0.000 0.272 558 W C 0.333 176.859 176.519 0.011 0.000 1.116 558 W CA 0.359 57.715 57.345 0.019 0.000 1.600 558 W CB 0.358 29.834 29.460 0.028 0.000 1.086 558 W HN 0.288 nan 8.180 nan 0.000 0.584 559 K N 1.885 122.303 120.400 0.030 0.000 2.378 559 K HA 0.356 4.672 4.320 -0.006 0.000 0.252 559 K C -0.650 175.915 176.600 -0.058 0.000 0.931 559 K CA -0.597 55.611 56.287 -0.131 0.000 0.794 559 K CB 2.437 34.710 32.500 -0.379 0.000 1.181 559 K HN -0.171 nan 8.250 nan 0.000 0.425 560 K N 1.646 122.021 120.400 -0.041 0.000 2.208 560 K HA 0.312 4.628 4.320 -0.006 0.000 0.247 560 K C -0.321 176.254 176.600 -0.042 0.000 0.953 560 K CA -0.721 55.550 56.287 -0.026 0.000 0.837 560 K CB 1.099 33.597 32.500 -0.003 0.000 1.131 560 K HN 0.557 nan 8.250 nan 0.000 0.431 561 N N 2.047 120.726 118.700 -0.035 0.000 2.699 561 N HA -0.215 4.521 4.740 -0.006 0.000 0.256 561 N C 0.623 176.101 175.510 -0.053 0.000 0.993 561 N CA 0.353 53.381 53.050 -0.037 0.000 0.759 561 N CB -0.749 37.723 38.487 -0.026 0.000 0.906 561 N HN 0.521 nan 8.380 nan 0.000 0.541 562 I N -0.283 120.244 120.570 -0.071 0.000 2.439 562 I HA 0.108 4.274 4.170 -0.006 0.000 0.251 562 I C 1.318 177.388 176.117 -0.078 0.000 1.139 562 I CA 1.031 62.275 61.300 -0.092 0.000 1.438 562 I CB -0.121 37.805 38.000 -0.123 0.000 1.085 562 I HN 0.434 nan 8.210 nan 0.000 0.427 563 I N -0.422 120.110 120.570 -0.063 0.000 2.775 563 I HA 0.148 4.314 4.170 -0.006 0.000 0.295 563 I C 0.048 176.144 176.117 -0.035 0.000 1.287 563 I CA -0.520 60.750 61.300 -0.050 0.000 1.029 563 I CB 2.110 40.074 38.000 -0.060 0.000 1.282 563 I HN 0.008 nan 8.210 nan 0.000 0.426 564 S N 5.443 121.128 115.700 -0.025 0.000 2.603 564 S HA 0.212 4.678 4.470 -0.006 0.000 0.268 564 S C 1.014 175.606 174.600 -0.013 0.000 1.317 564 S CA -0.170 58.020 58.200 -0.017 0.000 1.012 564 S CB 1.614 64.807 63.200 -0.012 0.000 0.926 564 S HN 0.877 nan 8.310 nan 0.000 0.539 565 K N 1.347 121.742 120.400 -0.008 0.000 2.063 565 K HA -0.228 4.088 4.320 -0.006 0.000 0.208 565 K C 2.123 178.723 176.600 -0.000 0.000 1.048 565 K CA 1.998 58.283 56.287 -0.003 0.000 0.928 565 K CB -0.382 32.118 32.500 -0.001 0.000 0.713 565 K HN 0.915 nan 8.250 nan 0.000 0.442 566 E N -0.178 120.021 120.200 -0.001 0.000 2.106 566 E HA -0.192 4.155 4.350 -0.006 0.000 0.192 566 E C 1.564 178.165 176.600 0.000 0.000 0.984 566 E CA 1.223 57.623 56.400 0.000 0.000 0.806 566 E CB -0.258 29.442 29.700 -0.001 0.000 0.750 566 E HN 0.256 nan 8.360 nan 0.000 0.458 567 N N 0.865 119.564 118.700 -0.002 0.000 2.331 567 N HA -0.017 4.720 4.740 -0.006 0.000 0.180 567 N C 1.881 177.389 175.510 -0.004 0.000 1.019 567 N CA 0.778 53.827 53.050 -0.002 0.000 0.881 567 N CB -0.100 38.385 38.487 -0.005 0.000 0.972 567 N HN 0.282 nan 8.380 nan 0.000 0.435 568 I N 1.231 121.798 120.570 -0.005 0.000 2.226 568 I HA -0.238 3.928 4.170 -0.006 0.000 0.245 568 I C 1.660 177.785 176.117 0.014 0.000 1.100 568 I CA 0.818 62.117 61.300 -0.001 0.000 1.374 568 I CB -0.151 37.850 38.000 0.002 0.000 1.057 568 I HN 0.104 nan 8.210 nan 0.000 0.413 569 N N 0.605 119.313 118.700 0.013 0.000 2.166 569 N HA -0.154 4.582 4.740 -0.006 0.000 0.186 569 N C 1.821 177.337 175.510 0.010 0.000 1.019 569 N CA 1.269 54.328 53.050 0.016 0.000 0.856 569 N CB -0.307 38.187 38.487 0.011 0.000 0.993 569 N HN 0.188 nan 8.380 nan 0.000 0.426 570 L N 1.209 122.436 121.223 0.006 0.000 2.017 570 L HA -0.064 4.272 4.340 -0.006 0.000 0.208 570 L C 2.349 179.223 176.870 0.006 0.000 1.073 570 L CA 1.094 55.937 54.840 0.004 0.000 0.745 570 L CB -0.781 41.282 42.059 0.006 0.000 0.894 570 L HN 0.143 nan 8.230 nan 0.000 0.432 571 L N -1.153 120.075 121.223 0.009 0.000 2.027 571 L HA -0.204 4.133 4.340 -0.006 0.000 0.206 571 L C 2.558 179.436 176.870 0.014 0.000 1.074 571 L CA 1.845 56.689 54.840 0.007 0.000 0.745 571 L CB -1.240 40.809 42.059 -0.016 0.000 0.898 571 L HN 0.463 nan 8.230 nan 0.000 0.433 572 T N -4.156 110.415 114.554 0.027 0.000 2.915 572 T HA -0.163 4.183 4.350 -0.006 0.000 0.269 572 T C 1.459 176.161 174.700 0.003 0.000 1.071 572 T CA 1.149 63.268 62.100 0.031 0.000 1.132 572 T CB -0.310 68.596 68.868 0.064 0.000 0.878 572 T HN 0.221 nan 8.240 nan 0.000 0.479 573 D N 1.738 122.139 120.400 0.003 0.000 2.117 573 D HA 0.008 4.645 4.640 -0.006 0.000 0.198 573 D C 2.442 178.737 176.300 -0.009 0.000 0.982 573 D CA 1.416 55.413 54.000 -0.006 0.000 0.828 573 D CB -0.827 39.968 40.800 -0.008 0.000 0.967 573 D HN 0.576 nan 8.370 nan 0.000 0.464 574 G N 0.648 109.444 108.800 -0.006 0.000 2.402 574 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.216 574 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.216 574 G C 1.680 176.582 174.900 0.004 0.000 1.162 574 G CA 0.408 45.504 45.100 -0.006 0.000 0.777 574 G HN 0.198 nan 8.290 nan 0.000 0.539 575 M N -0.031 119.571 119.600 0.004 0.000 2.279 575 M HA -0.064 4.412 4.480 -0.006 0.000 0.264 575 M C 2.565 178.864 176.300 -0.001 0.000 1.062 575 M CA 1.381 56.683 55.300 0.004 0.000 1.099 575 M CB -0.168 32.435 32.600 0.005 0.000 1.394 575 M HN 0.332 nan 8.290 nan 0.000 0.426 576 Q N 0.234 120.024 119.800 -0.015 0.000 2.124 576 Q HA -0.200 4.137 4.340 -0.006 0.000 0.202 576 Q C 2.060 178.070 176.000 0.017 0.000 0.977 576 Q CA 1.264 57.058 55.803 -0.014 0.000 0.850 576 Q CB 0.177 28.902 28.738 -0.021 0.000 0.901 576 Q HN 0.424 nan 8.270 nan 0.000 0.429 577 Q N -0.414 119.394 119.800 0.013 0.000 2.170 577 Q HA -0.107 4.230 4.340 -0.006 0.000 0.203 577 Q C 2.213 178.242 176.000 0.048 0.000 0.976 577 Q CA 1.184 56.997 55.803 0.016 0.000 0.858 577 Q CB -0.361 28.377 28.738 0.000 0.000 0.907 577 Q HN 0.309 nan 8.270 nan 0.000 0.433 578 V N 0.304 120.264 119.914 0.077 0.000 2.407 578 V HA -0.194 3.922 4.120 -0.006 0.000 0.248 578 V C 2.365 178.610 176.094 0.251 0.000 1.055 578 V CA 1.381 63.773 62.300 0.153 0.000 1.049 578 V CB -0.501 31.401 31.823 0.131 0.000 0.662 578 V HN 0.100 nan 8.190 nan 0.000 0.455 579 V N 0.018 120.058 119.914 0.208 0.000 2.379 579 V HA -0.091 4.026 4.120 -0.006 0.000 0.243 579 V C 2.207 178.398 176.094 0.162 0.000 1.035 579 V CA 1.638 64.072 62.300 0.223 0.000 1.035 579 V CB -0.681 31.232 31.823 0.151 0.000 0.673 579 V HN 0.494 nan 8.190 nan 0.000 0.457 580 N N -0.017 118.739 118.700 0.093 0.000 2.309 580 N HA -0.075 4.661 4.740 -0.006 0.000 0.182 580 N C 1.608 177.075 175.510 -0.072 0.000 1.018 580 N CA 1.135 54.181 53.050 -0.005 0.000 0.876 580 N CB 0.022 38.499 38.487 -0.017 0.000 0.972 580 N HN 0.546 nan 8.380 nan 0.000 0.434 581 K N -1.007 119.381 120.400 -0.020 0.000 2.378 581 K HA 0.202 4.518 4.320 -0.006 0.000 0.222 581 K C 1.766 178.343 176.600 -0.040 0.000 1.178 581 K CA 0.466 56.726 56.287 -0.045 0.000 0.827 581 K CB -0.359 32.117 32.500 -0.040 0.000 1.412 581 K HN -0.108 nan 8.250 nan 0.000 0.443 582 T N 1.401 115.935 114.554 -0.033 0.000 2.665 582 T HA -0.135 4.211 4.350 -0.006 0.000 0.268 582 T C 1.038 175.570 174.700 -0.279 0.000 1.035 582 T CA 1.339 63.353 62.100 -0.142 0.000 1.151 582 T CB -0.192 68.600 68.868 -0.126 0.000 0.862 582 T HN 0.232 nan 8.240 nan 0.000 0.438 583 H N 0.745 119.884 119.070 0.114 0.000 2.467 583 H HA 0.233 4.785 4.556 -0.006 0.000 0.275 583 H C 1.523 176.893 175.328 0.071 0.000 1.131 583 H CA -0.108 56.006 56.048 0.111 0.000 0.989 583 H CB 0.256 30.130 29.762 0.186 0.000 1.696 583 H HN 0.559 nan 8.280 nan 0.000 0.574 584 K N 0.282 120.739 120.400 0.095 0.000 2.280 584 K HA -0.083 4.234 4.320 -0.006 0.000 0.202 584 K C 0.854 177.502 176.600 0.080 0.000 1.047 584 K CA 1.167 57.487 56.287 0.055 0.000 0.942 584 K CB 0.312 32.734 32.500 -0.130 0.000 0.739 584 K HN 0.021 nan 8.250 nan 0.000 0.457 585 E N 1.011 121.251 120.200 0.066 0.000 2.478 585 E HA -0.037 4.310 4.350 -0.006 0.000 0.194 585 E C 0.542 177.185 176.600 0.071 0.000 1.045 585 E CA 0.558 56.995 56.400 0.062 0.000 0.868 585 E CB 0.263 29.991 29.700 0.047 0.000 0.885 585 E HN 0.506 nan 8.360 nan 0.000 0.505 586 D N -0.094 120.358 120.400 0.087 0.000 2.995 586 D HA 0.103 4.739 4.640 -0.006 0.000 0.289 586 D C 1.855 178.124 176.300 -0.052 0.000 1.116 586 D CA -0.029 53.988 54.000 0.028 0.000 0.994 586 D CB 0.464 41.298 40.800 0.057 0.000 1.209 586 D HN 0.067 nan 8.370 nan 0.000 0.458 587 I N -0.123 120.406 120.570 -0.069 0.000 4.139 587 I HA 0.045 4.211 4.170 -0.006 0.000 0.320 587 I C 0.047 176.084 176.117 -0.133 0.000 1.290 587 I CA -0.219 60.981 61.300 -0.166 0.000 1.253 587 I CB 0.691 38.462 38.000 -0.381 0.000 1.122 587 I HN -0.153 nan 8.210 nan 0.000 0.421 588 Y N 4.328 124.548 120.300 -0.133 0.000 2.811 588 Y HA 0.089 4.636 4.550 -0.006 0.000 0.334 588 Y C -0.333 175.426 175.900 -0.235 0.000 1.247 588 Y CA 0.324 58.325 58.100 -0.165 0.000 1.526 588 Y CB 0.316 38.716 38.460 -0.100 0.000 1.284 588 Y HN 0.057 nan 8.280 nan 0.000 0.586 589 R N 3.552 123.235 120.500 -1.362 0.000 2.673 589 R HA 0.228 4.564 4.340 -0.006 0.000 0.281 589 R C 0.488 175.935 176.300 -1.421 0.000 0.991 589 R CA -0.504 54.828 56.100 -1.280 0.000 0.896 589 R CB 1.901 31.367 30.300 -1.390 0.000 1.201 589 R HN 0.849 nan 8.270 nan 0.000 0.457 590 S N 1.145 116.335 115.700 -0.851 0.000 2.423 590 S HA -0.137 4.329 4.470 -0.006 0.000 0.231 590 S C 1.371 175.811 174.600 -0.266 0.000 1.014 590 S CA 1.182 59.155 58.200 -0.379 0.000 0.965 590 S CB -0.194 62.967 63.200 -0.066 0.000 0.785 590 S HN 0.700 nan 8.310 nan 0.000 0.495 591 Y N 0.868 121.044 120.300 -0.207 0.000 2.490 591 Y HA 0.702 5.248 4.550 -0.006 0.000 0.281 591 Y C 0.382 176.193 175.900 -0.148 0.000 1.174 591 Y CA -0.710 57.318 58.100 -0.121 0.000 1.295 591 Y CB -0.411 38.014 38.460 -0.059 0.000 1.062 591 Y HN 0.177 nan 8.280 nan 0.000 0.522 592 A N 0.647 123.203 122.820 -0.439 0.000 2.587 592 A HA 0.501 4.817 4.320 -0.006 0.000 0.293 592 A C -1.291 176.082 177.584 -0.352 0.000 1.087 592 A CA -0.941 50.898 52.037 -0.329 0.000 0.692 592 A CB 0.857 19.517 19.000 -0.566 0.000 1.291 592 A HN 0.141 nan 8.150 nan 0.000 0.407 593 N N 1.369 119.940 118.700 -0.215 0.000 3.301 593 N HA 0.321 5.058 4.740 -0.006 0.000 0.289 593 N C -0.839 174.533 175.510 -0.230 0.000 1.343 593 N CA -0.111 52.837 53.050 -0.170 0.000 1.136 593 N CB -0.701 37.739 38.487 -0.077 0.000 1.402 593 N HN 0.563 nan 8.380 nan 0.000 0.516 594 L N 2.074 123.098 121.223 -0.331 0.000 2.426 594 L HA 0.355 4.692 4.340 -0.006 0.000 0.271 594 L C 0.785 177.519 176.870 -0.226 0.000 1.169 594 L CA -0.292 54.333 54.840 -0.358 0.000 0.836 594 L CB 0.382 42.150 42.059 -0.485 0.000 1.112 594 L HN 0.327 nan 8.230 nan 0.000 0.465 595 I N -0.803 119.605 120.570 -0.269 0.000 3.074 595 I HA 1.037 5.203 4.170 -0.006 0.000 0.310 595 I C -0.241 175.830 176.117 -0.077 0.000 1.153 595 I CA -0.504 60.686 61.300 -0.183 0.000 0.993 595 I CB 2.509 40.332 38.000 -0.294 0.000 1.237 595 I HN 0.606 nan 8.210 nan 0.000 0.443 596 G N 2.221 111.040 108.800 0.031 0.000 2.430 596 G HA2 0.491 4.447 3.960 -0.006 0.000 0.300 596 G HA3 0.491 4.447 3.960 -0.006 0.000 0.300 596 G C -2.321 172.512 174.900 -0.113 0.000 1.330 596 G CA -0.870 44.266 45.100 0.060 0.000 0.813 596 G HN 0.804 nan 8.290 nan 0.000 0.487 597 K N -0.274 119.947 120.400 -0.298 0.000 2.378 597 K HA 0.799 5.116 4.320 -0.006 0.000 0.252 597 K C -0.133 176.089 176.600 -0.631 0.000 0.931 597 K CA -0.005 56.114 56.287 -0.280 0.000 0.794 597 K CB 1.868 34.379 32.500 0.019 0.000 1.181 597 K HN 1.155 nan 8.250 nan 0.000 0.425 598 S N 1.144 116.569 115.700 -0.458 0.000 2.794 598 S HA 0.983 5.449 4.470 -0.006 0.000 0.299 598 S C -0.307 174.263 174.600 -0.051 0.000 1.179 598 S CA -0.418 57.553 58.200 -0.383 0.000 0.838 598 S CB 1.427 64.317 63.200 -0.516 0.000 1.206 598 S HN 1.157 nan 8.310 nan 0.000 0.523 599 G N -0.219 108.612 108.800 0.052 0.000 2.353 599 G HA2 0.467 4.423 3.960 -0.006 0.000 0.308 599 G HA3 0.467 4.423 3.960 -0.006 0.000 0.308 599 G C -0.760 174.194 174.900 0.090 0.000 1.418 599 G CA -0.032 45.107 45.100 0.066 0.000 0.966 599 G HN 1.730 nan 8.290 nan 0.000 0.638 600 T N -2.289 112.281 114.554 0.027 0.000 2.907 600 T HA 1.045 5.391 4.350 -0.006 0.000 0.290 600 T C -0.136 174.626 174.700 0.103 0.000 1.066 600 T CA 0.047 62.175 62.100 0.046 0.000 1.012 600 T CB 1.986 70.808 68.868 -0.076 0.000 1.184 600 T HN 2.511 nan 8.240 nan 0.000 0.522 601 A N 0.822 123.719 122.820 0.128 0.000 2.589 601 A HA 0.655 4.972 4.320 -0.006 0.000 0.296 601 A C -0.857 176.802 177.584 0.124 0.000 1.062 601 A CA -0.958 51.175 52.037 0.160 0.000 0.686 601 A CB 1.208 20.328 19.000 0.200 0.000 1.282 601 A HN 0.773 nan 8.150 nan 0.000 0.404 602 E N 0.883 121.159 120.200 0.127 0.000 2.392 602 E HA 0.239 4.586 4.350 -0.006 0.000 0.264 602 E C -0.236 176.408 176.600 0.074 0.000 1.024 602 E CA -0.440 56.015 56.400 0.092 0.000 0.903 602 E CB 1.090 30.849 29.700 0.099 0.000 0.963 602 E HN 0.584 nan 8.360 nan 0.000 0.432 603 L N 2.414 123.661 121.223 0.039 0.000 2.456 603 L HA 0.081 4.418 4.340 -0.006 0.000 0.272 603 L C 0.197 177.080 176.870 0.023 0.000 1.189 603 L CA 0.208 55.058 54.840 0.017 0.000 0.846 603 L CB 0.335 42.379 42.059 -0.026 0.000 1.111 603 L HN 0.302 nan 8.230 nan 0.000 0.475 612 R N -1.216 119.256 120.500 -0.048 0.000 3.071 612 R HA 0.254 4.591 4.340 -0.006 0.000 0.138 612 R C -0.549 175.747 176.300 -0.005 0.000 0.826 612 R CA 0.326 56.415 56.100 -0.019 0.000 1.659 612 R CB 0.349 30.646 30.300 -0.004 0.000 1.678 612 R HN 0.335 nan 8.270 nan 0.000 0.514 613 Q N 1.334 121.124 119.800 -0.015 0.000 2.340 613 Q HA 0.480 4.817 4.340 -0.006 0.000 0.268 613 Q C -1.420 174.571 176.000 -0.015 0.000 1.031 613 Q CA -0.574 55.231 55.803 0.003 0.000 0.804 613 Q CB 1.857 30.603 28.738 0.013 0.000 1.286 613 Q HN 0.170 nan 8.270 nan 0.000 0.448 614 I N 2.457 123.036 120.570 0.015 0.000 2.377 614 I HA 0.659 4.825 4.170 -0.006 0.000 0.293 614 I C 0.517 176.660 176.117 0.043 0.000 0.987 614 I CA -0.455 60.849 61.300 0.007 0.000 1.185 614 I CB 1.132 39.161 38.000 0.049 0.000 1.341 614 I HN 0.671 nan 8.210 nan 0.000 0.455 615 G N 4.562 113.352 108.800 -0.016 0.000 2.453 615 G HA2 0.635 4.591 3.960 -0.006 0.000 0.323 615 G HA3 0.635 4.591 3.960 -0.006 0.000 0.323 615 G C -2.156 172.707 174.900 -0.062 0.000 1.198 615 G CA -0.381 44.742 45.100 0.038 0.000 0.959 615 G HN 0.510 nan 8.290 nan 0.000 0.482 616 W N -0.304 121.023 121.300 0.045 0.000 3.032 616 W HA 0.682 5.338 4.660 -0.006 0.000 0.335 616 W C -1.376 175.164 176.519 0.036 0.000 1.154 616 W CA -0.706 56.656 57.345 0.030 0.000 1.204 616 W CB 2.675 32.120 29.460 -0.024 0.000 1.416 616 W HN 0.427 nan 8.180 nan 0.000 0.521 617 F N 4.022 124.103 119.950 0.218 0.000 2.630 617 F HA 0.593 5.117 4.527 -0.006 0.000 0.325 617 F C -1.126 174.735 175.800 0.102 0.000 1.184 617 F CA -0.678 57.380 58.000 0.097 0.000 1.011 617 F CB 0.885 39.873 39.000 -0.020 0.000 1.268 617 F HN 0.059 nan 8.300 nan 0.000 0.480 618 I N 5.016 125.603 120.570 0.028 0.000 2.433 618 I HA 0.603 4.770 4.170 -0.006 0.000 0.292 618 I C -0.713 175.557 176.117 0.255 0.000 1.001 618 I CA -0.438 60.918 61.300 0.094 0.000 1.119 618 I CB 2.044 39.889 38.000 -0.258 0.000 1.289 618 I HN 0.628 nan 8.210 nan 0.000 0.438 619 S N 5.551 121.486 115.700 0.391 0.000 2.596 619 S HA 0.816 5.282 4.470 -0.006 0.000 0.270 619 S C -1.222 173.691 174.600 0.522 0.000 1.155 619 S CA -0.702 57.767 58.200 0.448 0.000 0.827 619 S CB 2.366 65.889 63.200 0.538 0.000 1.130 619 S HN 0.681 nan 8.310 nan 0.000 0.467 620 Y N -1.154 119.283 120.300 0.229 0.000 2.713 620 Y HA 0.730 5.276 4.550 -0.006 0.000 0.335 620 Y C -1.815 174.108 175.900 0.039 0.000 1.222 620 Y CA -1.034 57.190 58.100 0.206 0.000 1.061 620 Y CB 0.536 39.107 38.460 0.184 0.000 1.314 620 Y HN 0.632 nan 8.280 nan 0.000 0.453 621 D N 1.826 122.362 120.400 0.225 0.000 2.347 621 D HA 0.183 4.819 4.640 -0.006 0.000 0.235 621 D C 0.639 177.042 176.300 0.171 0.000 1.149 621 D CA -0.252 53.773 54.000 0.041 0.000 0.850 621 D CB 1.810 42.704 40.800 0.155 0.000 1.061 621 D HN 0.671 nan 8.370 nan 0.000 0.487 622 K N 2.518 122.902 120.400 -0.027 0.000 2.152 622 K HA -0.129 4.187 4.320 -0.006 0.000 0.206 622 K C 0.705 177.382 176.600 0.129 0.000 1.048 622 K CA 1.441 57.771 56.287 0.072 0.000 0.933 622 K CB 0.142 32.610 32.500 -0.054 0.000 0.721 622 K HN 0.323 nan 8.250 nan 0.000 0.447 623 D N -0.800 119.655 120.400 0.091 0.000 2.347 623 D HA -0.025 4.612 4.640 -0.006 0.000 0.213 623 D C -0.157 176.227 176.300 0.140 0.000 0.985 623 D CA 0.606 54.666 54.000 0.100 0.000 0.879 623 D CB 0.087 40.933 40.800 0.077 0.000 0.919 623 D HN 0.180 nan 8.370 nan 0.000 0.526 624 N N -0.143 118.674 118.700 0.194 0.000 2.666 624 N HA 0.069 4.806 4.740 -0.006 0.000 0.253 624 N C -2.697 172.974 175.510 0.269 0.000 1.621 624 N CA -1.038 52.140 53.050 0.214 0.000 0.785 624 N CB 0.949 39.595 38.487 0.265 0.000 1.332 624 N HN -0.216 nan 8.380 nan 0.000 0.514 625 P HA 0.085 nan 4.420 nan 0.000 0.249 625 P C -0.337 177.040 177.300 0.128 0.000 1.686 625 P CA 0.042 63.283 63.100 0.234 0.000 0.873 625 P CB -0.526 31.276 31.700 0.170 0.000 1.828 626 N N -0.570 118.269 118.700 0.233 0.000 2.336 626 N HA 0.029 4.766 4.740 -0.006 0.000 0.189 626 N C 0.441 176.191 175.510 0.401 0.000 1.113 626 N CA 0.070 53.307 53.050 0.313 0.000 0.858 626 N CB -0.067 38.593 38.487 0.288 0.000 0.970 626 N HN 0.265 nan 8.380 nan 0.000 0.471 627 M N 0.503 120.312 119.600 0.348 0.000 2.255 627 M HA 0.352 4.828 4.480 -0.006 0.000 0.275 627 M C -2.051 174.414 176.300 0.277 0.000 1.050 627 M CA -0.307 55.185 55.300 0.321 0.000 0.978 627 M CB 1.789 34.630 32.600 0.401 0.000 1.761 627 M HN -0.155 nan 8.290 nan 0.000 0.479 628 M N 5.535 125.232 119.600 0.162 0.000 2.227 628 M HA 0.495 4.972 4.480 -0.006 0.000 0.335 628 M C -0.971 175.411 176.300 0.137 0.000 1.053 628 M CA -0.401 55.004 55.300 0.175 0.000 0.973 628 M CB 2.156 34.783 32.600 0.046 0.000 1.623 628 M HN 0.810 nan 8.290 nan 0.000 0.434 629 M N 3.186 122.888 119.600 0.170 0.000 2.383 629 M HA 0.765 5.241 4.480 -0.006 0.000 0.325 629 M C -1.515 174.848 176.300 0.105 0.000 1.092 629 M CA -0.391 54.961 55.300 0.087 0.000 0.961 629 M CB 1.737 34.345 32.600 0.013 0.000 1.672 629 M HN 0.742 nan 8.290 nan 0.000 0.438 630 A N 6.058 128.925 122.820 0.078 0.000 2.319 630 A HA 0.741 5.057 4.320 -0.006 0.000 0.310 630 A C -1.268 176.375 177.584 0.098 0.000 1.152 630 A CA -0.716 51.407 52.037 0.143 0.000 0.783 630 A CB 0.797 19.914 19.000 0.195 0.000 1.184 630 A HN 0.736 nan 8.150 nan 0.000 0.474 631 I N 2.892 123.519 120.570 0.094 0.000 2.382 631 I HA 0.342 4.508 4.170 -0.006 0.000 0.286 631 I C -0.189 175.800 176.117 -0.214 0.000 1.002 631 I CA -0.304 60.970 61.300 -0.044 0.000 1.135 631 I CB 1.240 39.224 38.000 -0.027 0.000 1.288 631 I HN 0.819 nan 8.210 nan 0.000 0.448 632 N N 5.868 124.283 118.700 -0.475 0.000 2.354 632 N HA 0.650 5.387 4.740 -0.006 0.000 0.287 632 N C -1.764 173.494 175.510 -0.420 0.000 1.016 632 N CA -0.284 52.213 53.050 -0.922 0.000 0.871 632 N CB 2.295 39.833 38.487 -1.582 0.000 1.299 632 N HN 0.287 nan 8.380 nan 0.000 0.482 633 V N 2.913 122.650 119.914 -0.295 0.000 2.686 633 V HA 0.324 4.440 4.120 -0.006 0.000 0.306 633 V C -0.224 175.823 176.094 -0.078 0.000 1.065 633 V CA -0.922 61.330 62.300 -0.079 0.000 0.894 633 V CB 1.860 33.719 31.823 0.061 0.000 1.004 633 V HN 0.625 nan 8.190 nan 0.000 0.424 634 K N 2.906 123.284 120.400 -0.036 0.000 2.205 634 K HA 0.335 4.652 4.320 -0.006 0.000 0.279 634 K C -0.607 175.922 176.600 -0.118 0.000 1.027 634 K CA -0.095 56.109 56.287 -0.137 0.000 0.932 634 K CB 0.520 32.784 32.500 -0.394 0.000 1.032 634 K HN 0.826 nan 8.250 nan 0.000 0.466 635 D N 2.618 122.946 120.400 -0.120 0.000 2.897 635 D HA -0.106 4.530 4.640 -0.006 0.000 0.250 635 D C 0.415 176.628 176.300 -0.144 0.000 1.086 635 D CA 0.892 54.824 54.000 -0.114 0.000 0.799 635 D CB -1.181 39.552 40.800 -0.112 0.000 1.043 635 D HN 0.418 nan 8.370 nan 0.000 0.427 636 V N -1.219 118.626 119.914 -0.116 0.000 3.578 636 V HA -0.050 4.067 4.120 -0.006 0.000 0.290 636 V C 2.344 178.389 176.094 -0.081 0.000 1.376 636 V CA 0.533 62.748 62.300 -0.141 0.000 1.083 636 V CB 0.699 32.490 31.823 -0.054 0.000 0.911 636 V HN 0.309 nan 8.190 nan 0.000 0.433 637 Q N 1.229 120.999 119.800 -0.050 0.000 2.152 637 Q HA -0.260 4.076 4.340 -0.006 0.000 0.206 637 Q C 0.854 176.849 176.000 -0.008 0.000 0.985 637 Q CA 2.408 58.207 55.803 -0.007 0.000 0.863 637 Q CB -0.640 28.099 28.738 0.003 0.000 0.904 637 Q HN 0.644 nan 8.270 nan 0.000 0.422 638 D N 0.403 120.776 120.400 -0.045 0.000 2.369 638 D HA 0.126 4.762 4.640 -0.006 0.000 0.211 638 D C 0.391 176.658 176.300 -0.055 0.000 1.077 638 D CA 0.122 54.100 54.000 -0.036 0.000 0.842 638 D CB 0.382 41.157 40.800 -0.041 0.000 0.947 638 D HN 0.358 nan 8.370 nan 0.000 0.509 639 K N 0.004 120.344 120.400 -0.101 0.000 2.440 639 K HA 0.306 4.623 4.320 -0.006 0.000 0.206 639 K C 0.772 177.398 176.600 0.042 0.000 1.025 639 K CA -0.037 56.177 56.287 -0.122 0.000 1.135 639 K CB 1.245 33.427 32.500 -0.529 0.000 0.856 639 K HN 0.029 nan 8.250 nan 0.000 0.502 640 G N 1.466 110.305 108.800 0.064 0.000 2.141 640 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.231 640 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.231 640 G C 0.534 175.512 174.900 0.131 0.000 0.984 640 G CA 0.084 45.256 45.100 0.119 0.000 0.660 640 G HN 0.135 nan 8.290 nan 0.000 0.525 641 M N -1.255 118.394 119.600 0.083 0.000 7.319 641 M HA -0.373 4.103 4.480 -0.006 0.000 0.313 641 M C 2.359 178.714 176.300 0.092 0.000 0.480 641 M CA 2.769 58.097 55.300 0.047 0.000 1.311 641 M CB -2.182 30.406 32.600 -0.019 0.000 0.421 641 M HN 1.383 nan 8.290 nan 0.000 0.747 642 A N -0.247 122.620 122.820 0.078 0.000 2.024 642 A HA -0.056 4.260 4.320 -0.006 0.000 0.220 642 A C 2.099 179.790 177.584 0.180 0.000 1.164 642 A CA 2.747 54.877 52.037 0.156 0.000 0.643 642 A CB -0.689 18.446 19.000 0.225 0.000 0.806 642 A HN 0.734 nan 8.150 nan 0.000 0.451 643 S N -1.713 114.153 115.700 0.277 0.000 2.399 643 S HA -0.167 4.300 4.470 -0.006 0.000 0.231 643 S C 1.717 176.384 174.600 0.112 0.000 1.022 643 S CA 1.351 59.688 58.200 0.228 0.000 0.983 643 S CB -0.512 62.841 63.200 0.254 0.000 0.803 643 S HN 0.716 nan 8.310 nan 0.000 0.480 644 Y N 3.254 123.563 120.300 0.014 0.000 2.114 644 Y HA -0.144 4.402 4.550 -0.006 0.000 0.284 644 Y C 2.072 177.937 175.900 -0.058 0.000 1.143 644 Y CA 1.533 59.621 58.100 -0.019 0.000 1.135 644 Y CB -0.583 37.869 38.460 -0.013 0.000 0.980 644 Y HN 0.293 nan 8.280 nan 0.000 0.499 645 N N 0.046 118.765 118.700 0.032 0.000 2.223 645 N HA -0.178 4.559 4.740 -0.006 0.000 0.185 645 N C 1.935 177.298 175.510 -0.245 0.000 1.016 645 N CA 1.044 54.056 53.050 -0.064 0.000 0.863 645 N CB -0.321 38.232 38.487 0.110 0.000 0.983 645 N HN 0.458 nan 8.380 nan 0.000 0.429 646 A N 2.178 124.787 122.820 -0.352 0.000 1.877 646 A HA -0.135 4.181 4.320 -0.006 0.000 0.216 646 A C 2.179 179.488 177.584 -0.458 0.000 1.186 646 A CA 1.224 52.802 52.037 -0.766 0.000 0.620 646 A CB -0.301 18.286 19.000 -0.689 0.000 0.822 646 A HN 0.190 nan 8.150 nan 0.000 0.443 647 K N -0.466 119.761 120.400 -0.289 0.000 2.057 647 K HA -0.056 4.260 4.320 -0.006 0.000 0.207 647 K C 1.851 178.288 176.600 -0.272 0.000 1.049 647 K CA 1.461 57.610 56.287 -0.230 0.000 0.931 647 K CB -0.399 31.994 32.500 -0.179 0.000 0.714 647 K HN 0.519 nan 8.250 nan 0.000 0.440 648 I N 1.127 121.478 120.570 -0.366 0.000 2.127 648 I HA -0.334 3.832 4.170 -0.006 0.000 0.241 648 I C 2.269 178.233 176.117 -0.255 0.000 1.075 648 I CA 1.273 62.374 61.300 -0.331 0.000 1.334 648 I CB -0.289 37.492 38.000 -0.365 0.000 1.040 648 I HN 0.094 nan 8.210 nan 0.000 0.405 649 S N 0.709 116.249 115.700 -0.267 0.000 2.370 649 S HA -0.174 4.293 4.470 -0.006 0.000 0.226 649 S C 2.116 176.647 174.600 -0.115 0.000 1.033 649 S CA 1.457 59.521 58.200 -0.227 0.000 1.011 649 S CB -0.902 62.150 63.200 -0.246 0.000 0.852 649 S HN 0.671 nan 8.310 nan 0.000 0.457 650 G N 1.697 110.429 108.800 -0.112 0.000 2.440 650 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.218 650 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.218 650 G C 1.385 176.285 174.900 -0.001 0.000 1.154 650 G CA 0.749 45.837 45.100 -0.019 0.000 0.767 650 G HN 0.456 nan 8.290 nan 0.000 0.552 651 K N -0.120 120.235 120.400 -0.075 0.000 2.148 651 K HA 0.039 4.356 4.320 -0.006 0.000 0.204 651 K C 2.511 179.065 176.600 -0.076 0.000 1.050 651 K CA 0.734 56.983 56.287 -0.064 0.000 0.942 651 K CB -0.131 32.309 32.500 -0.100 0.000 0.724 651 K HN 0.221 nan 8.250 nan 0.000 0.446 652 V N 0.489 120.309 119.914 -0.156 0.000 2.358 652 V HA -0.232 3.884 4.120 -0.006 0.000 0.246 652 V C 1.771 177.746 176.094 -0.198 0.000 1.047 652 V CA 1.579 63.741 62.300 -0.230 0.000 1.035 652 V CB -0.505 31.093 31.823 -0.375 0.000 0.658 652 V HN 0.256 nan 8.190 nan 0.000 0.452 653 Y N 0.311 120.594 120.300 -0.028 0.000 2.242 653 Y HA -0.205 4.341 4.550 -0.006 0.000 0.291 653 Y C 2.540 178.519 175.900 0.132 0.000 1.137 653 Y CA 1.452 59.577 58.100 0.041 0.000 1.181 653 Y CB -0.238 38.175 38.460 -0.078 0.000 0.989 653 Y HN 0.290 nan 8.280 nan 0.000 0.527 654 D N 0.087 120.624 120.400 0.229 0.000 2.149 654 D HA -0.191 4.445 4.640 -0.006 0.000 0.198 654 D C 1.892 178.229 176.300 0.061 0.000 0.990 654 D CA 1.298 55.386 54.000 0.146 0.000 0.839 654 D CB -0.220 40.639 40.800 0.098 0.000 0.948 654 D HN 0.471 nan 8.370 nan 0.000 0.460 655 E N -0.025 120.197 120.200 0.037 0.000 2.046 655 E HA -0.053 4.293 4.350 -0.006 0.000 0.190 655 E C 2.212 178.827 176.600 0.024 0.000 0.982 655 E CA 0.329 56.732 56.400 0.005 0.000 0.800 655 E CB 0.070 29.750 29.700 -0.034 0.000 0.756 655 E HN 0.211 nan 8.360 nan 0.000 0.449 656 L N -0.351 120.901 121.223 0.048 0.000 2.291 656 L HA -0.105 4.231 4.340 -0.006 0.000 0.214 656 L C 1.245 178.213 176.870 0.163 0.000 1.120 656 L CA 0.651 55.524 54.840 0.055 0.000 0.799 656 L CB -0.016 41.959 42.059 -0.140 0.000 0.925 656 L HN 0.207 nan 8.230 nan 0.000 0.446 657 Y N -0.709 119.592 120.300 0.002 0.000 2.531 657 Y HA 0.152 4.698 4.550 -0.006 0.000 0.249 657 Y C 0.564 176.337 175.900 -0.212 0.000 1.168 657 Y CA -1.055 56.994 58.100 -0.086 0.000 1.226 657 Y CB -0.002 38.338 38.460 -0.200 0.000 1.177 657 Y HN 0.105 nan 8.280 nan 0.000 0.527 658 E N 0.948 121.140 120.200 -0.014 0.000 2.269 658 E HA -0.352 3.995 4.350 -0.006 0.000 0.223 658 E C -0.383 176.137 176.600 -0.133 0.000 1.244 658 E CA 0.646 57.012 56.400 -0.058 0.000 0.713 658 E CB -1.473 28.201 29.700 -0.045 0.000 1.178 658 E HN 0.592 nan 8.360 nan 0.000 0.370 659 N N -1.782 116.792 118.700 -0.210 0.000 2.741 659 N HA -0.267 4.469 4.740 -0.006 0.000 0.251 659 N C 0.596 175.790 175.510 -0.527 0.000 1.112 659 N CA 2.176 55.061 53.050 -0.275 0.000 0.750 659 N CB -1.181 37.261 38.487 -0.074 0.000 1.119 659 N HN 0.791 nan 8.380 nan 0.000 0.561 660 G N -1.782 106.514 108.800 -0.839 0.000 2.176 660 G HA2 -0.301 3.656 3.960 -0.006 0.000 0.232 660 G HA3 -0.301 3.656 3.960 -0.006 0.000 0.232 660 G C 0.706 175.514 174.900 -0.152 0.000 0.986 660 G CA 0.257 45.008 45.100 -0.581 0.000 0.643 660 G HN 0.401 nan 8.290 nan 0.000 0.522 661 N N 0.681 119.304 118.700 -0.127 0.000 2.463 661 N HA 0.102 4.838 4.740 -0.006 0.000 0.181 661 N C 0.999 176.485 175.510 -0.040 0.000 1.078 661 N CA 1.539 54.556 53.050 -0.055 0.000 0.902 661 N CB 0.118 38.577 38.487 -0.047 0.000 0.970 661 N HN 0.898 nan 8.380 nan 0.000 0.451 662 K N -1.167 119.203 120.400 -0.051 0.000 2.533 662 K HA 0.440 4.756 4.320 -0.006 0.000 0.284 662 K C -1.165 175.370 176.600 -0.108 0.000 1.025 662 K CA -0.943 55.307 56.287 -0.061 0.000 0.900 662 K CB 1.415 33.872 32.500 -0.072 0.000 1.519 662 K HN -0.408 nan 8.250 nan 0.000 0.432 663 K N 1.413 121.702 120.400 -0.186 0.000 2.244 663 K HA 0.216 4.533 4.320 -0.006 0.000 0.260 663 K C -1.261 175.055 176.600 -0.473 0.000 0.951 663 K CA -0.629 55.424 56.287 -0.390 0.000 0.826 663 K CB 1.216 33.634 32.500 -0.136 0.000 1.108 663 K HN 0.677 nan 8.250 nan 0.000 0.433 664 Y N 2.172 121.884 120.300 -0.980 0.000 2.620 664 Y HA -0.038 4.509 4.550 -0.006 0.000 0.330 664 Y C -0.098 175.672 175.900 -0.217 0.000 1.186 664 Y CA 0.468 58.282 58.100 -0.477 0.000 1.467 664 Y CB 0.572 38.823 38.460 -0.348 0.000 1.262 664 Y HN 0.464 nan 8.280 nan 0.000 0.550 665 D N 6.843 126.761 120.400 -0.803 0.000 2.593 665 D HA 0.091 4.727 4.640 -0.006 0.000 0.251 665 D C 0.673 176.489 176.300 -0.807 0.000 1.140 665 D CA -0.545 53.064 54.000 -0.652 0.000 0.855 665 D CB 1.005 41.616 40.800 -0.315 0.000 1.267 665 D HN 0.739 nan 8.370 nan 0.000 0.532 666 I N 0.124 120.258 120.570 -0.726 0.000 2.614 666 I HA -0.005 4.162 4.170 -0.006 0.000 0.258 666 I C 0.197 176.163 176.117 -0.251 0.000 1.189 666 I CA 0.959 61.988 61.300 -0.451 0.000 1.462 666 I CB 0.192 37.986 38.000 -0.343 0.000 1.092 666 I HN 0.030 nan 8.210 nan 0.000 0.442 667 D N 1.566 121.824 120.400 -0.237 0.000 2.427 667 D HA 0.165 4.802 4.640 -0.006 0.000 0.224 667 D C 0.389 176.617 176.300 -0.119 0.000 1.157 667 D CA 0.162 54.070 54.000 -0.152 0.000 0.828 667 D CB 0.326 41.044 40.800 -0.137 0.000 0.974 667 D HN 0.604 nan 8.370 nan 0.000 0.498 668 E N 0.000 120.122 120.200 -0.130 0.000 2.725 668 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 668 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 668 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440