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 1mwr_1_B DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEXTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KXXXXXXRVD AQYKIKTNYG NIDRNVQFNF VKEDGXWKLD DATA SEQUENCE WDHSVIIPGX QKDQSIHIEN LKSERGKILD RNNVELANTG TAYEIGIVPK DATA SEQUENCE NVSKKDYKAI AKELSISEDY IKQQXDQNWV QDDTFVPLKT VKKXDEYLSD DATA SEQUENCE FAKKFHLTTN ETESRNYPLE KATSHLLGYV GPINSEELKQ KEYKGYKDDA DATA SEQUENCE VIGKKGLEKL YDKKLQHEDG YRVTIVDDXS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNXKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFXYGXS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGSTQK ILTAXIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGGYNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGXKKL GVGEDIPSDY PFYNAQISNK NLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGXQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELKXX XXXXGRQIGW FISYDKDNPN DATA SEQUENCE XXXAINVKDV QDKGXASYNA 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 0.000 176.227 176.300 -0.122 0.000 2.045 27 D CA 0.000 53.901 54.000 -0.165 0.000 0.868 27 D CB 0.000 40.581 40.800 -0.364 0.000 0.688 28 K N 1.658 122.028 120.400 -0.050 0.000 2.032 28 K HA -0.191 4.130 4.320 0.002 0.000 0.209 28 K C 1.558 178.139 176.600 -0.033 0.000 1.048 28 K CA 1.835 58.103 56.287 -0.032 0.000 0.927 28 K CB 0.309 32.808 32.500 -0.002 0.000 0.712 28 K HN 0.603 nan 8.250 nan 0.000 0.441 29 E N 0.456 120.655 120.200 -0.001 0.000 2.106 29 E HA -0.182 4.169 4.350 0.002 0.000 0.192 29 E C 2.126 178.678 176.600 -0.080 0.000 0.984 29 E CA 1.016 57.426 56.400 0.016 0.000 0.806 29 E CB -0.365 29.401 29.700 0.111 0.000 0.750 29 E HN 0.367 nan 8.360 nan 0.000 0.458 30 I N 1.942 122.356 120.570 -0.259 0.000 2.226 30 I HA -0.240 3.931 4.170 0.002 0.000 0.245 30 I C 2.025 177.972 176.117 -0.283 0.000 1.100 30 I CA 1.087 62.032 61.300 -0.591 0.000 1.374 30 I CB -0.414 37.081 38.000 -0.842 0.000 1.057 30 I HN 0.163 nan 8.210 nan 0.000 0.413 31 N N 0.858 119.455 118.700 -0.171 0.000 2.396 31 N HA -0.105 4.636 4.740 0.002 0.000 0.180 31 N C 1.449 176.936 175.510 -0.038 0.000 1.028 31 N CA 0.793 53.794 53.050 -0.082 0.000 0.893 31 N CB -0.340 38.106 38.487 -0.068 0.000 0.967 31 N HN 0.391 nan 8.380 nan 0.000 0.440 32 N N 0.275 118.957 118.700 -0.030 0.000 2.216 32 N HA -0.031 4.710 4.740 0.002 0.000 0.183 32 N C 1.520 177.040 175.510 0.018 0.000 1.017 32 N CA 0.930 53.978 53.050 -0.002 0.000 0.861 32 N CB -0.338 38.154 38.487 0.008 0.000 0.986 32 N HN 0.179 nan 8.380 nan 0.000 0.428 33 T N 1.760 116.339 114.554 0.041 0.000 2.737 33 T HA 0.077 4.429 4.350 0.002 0.000 0.265 33 T C 2.114 176.844 174.700 0.050 0.000 1.038 33 T CA 0.552 62.704 62.100 0.087 0.000 1.144 33 T CB -0.105 68.893 68.868 0.217 0.000 0.866 33 T HN 0.143 nan 8.240 nan 0.000 0.434 34 I N 1.290 121.887 120.570 0.044 0.000 2.264 34 I HA -0.181 3.990 4.170 0.002 0.000 0.248 34 I C 2.105 178.218 176.117 -0.005 0.000 1.111 34 I CA 1.224 62.527 61.300 0.005 0.000 1.382 34 I CB -0.372 37.669 38.000 0.067 0.000 1.060 34 I HN 0.136 nan 8.210 nan 0.000 0.418 35 D N 0.907 121.306 120.400 -0.002 0.000 2.178 35 D HA -0.087 4.554 4.640 0.002 0.000 0.202 35 D C 2.215 178.508 176.300 -0.012 0.000 0.974 35 D CA 1.202 55.195 54.000 -0.011 0.000 0.841 35 D CB -0.052 40.742 40.800 -0.011 0.000 0.953 35 D HN 0.313 nan 8.370 nan 0.000 0.478 36 A N 0.175 122.995 122.820 -0.001 0.000 2.015 36 A HA -0.086 4.235 4.320 0.002 0.000 0.219 36 A C 2.186 179.763 177.584 -0.011 0.000 1.163 36 A CA 0.654 52.688 52.037 -0.005 0.000 0.646 36 A CB -0.498 18.514 19.000 0.021 0.000 0.806 36 A HN 0.201 nan 8.150 nan 0.000 0.448 37 I N -0.606 119.969 120.570 0.009 0.000 2.163 37 I HA -0.230 3.941 4.170 0.002 0.000 0.240 37 I C 2.410 178.546 176.117 0.031 0.000 1.081 37 I CA 1.452 62.783 61.300 0.051 0.000 1.353 37 I CB -0.669 37.343 38.000 0.020 0.000 1.054 37 I HN 0.385 nan 8.210 nan 0.000 0.407 38 E N 0.954 121.143 120.200 -0.018 0.000 2.147 38 E HA -0.260 4.091 4.350 0.002 0.000 0.199 38 E C 1.111 177.698 176.600 -0.022 0.000 1.005 38 E CA 1.496 57.879 56.400 -0.028 0.000 0.810 38 E CB -0.139 29.537 29.700 -0.040 0.000 0.736 38 E HN 0.489 nan 8.360 nan 0.000 0.460 39 D N -0.139 120.237 120.400 -0.041 0.000 2.340 39 D HA 0.007 4.648 4.640 0.002 0.000 0.220 39 D C 0.012 176.231 176.300 -0.135 0.000 1.039 39 D CA 0.266 54.228 54.000 -0.064 0.000 0.866 39 D CB 0.212 40.977 40.800 -0.057 0.000 0.913 39 D HN 0.107 nan 8.370 nan 0.000 0.523 40 K N -0.226 120.062 120.400 -0.187 0.000 3.209 40 K HA -0.217 4.104 4.320 0.002 0.000 0.289 40 K C 0.137 176.171 176.600 -0.944 0.000 1.191 40 K CA 0.330 56.280 56.287 -0.562 0.000 0.851 40 K CB -1.884 30.439 32.500 -0.295 0.000 1.242 40 K HN 0.000 nan 8.250 nan 0.000 0.480 41 N N 1.186 119.615 118.700 -0.451 0.000 3.178 41 N HA 0.137 4.878 4.740 0.002 0.000 0.300 41 N C 0.495 175.908 175.510 -0.162 0.000 1.242 41 N CA -0.252 52.637 53.050 -0.269 0.000 1.192 41 N CB -0.415 38.011 38.487 -0.102 0.000 1.463 41 N HN 0.198 nan 8.380 nan 0.000 0.539 42 F N 0.592 120.594 119.950 0.087 0.000 2.120 42 F HA -0.221 4.307 4.527 0.002 0.000 0.300 42 F C 2.148 177.989 175.800 0.069 0.000 1.095 42 F CA 0.756 58.802 58.000 0.077 0.000 1.249 42 F CB 0.016 39.034 39.000 0.030 0.000 0.995 42 F HN 0.210 nan 8.300 nan 0.000 0.480 43 K N 0.338 120.867 120.400 0.216 0.000 2.063 43 K HA -0.218 4.103 4.320 0.002 0.000 0.208 43 K C 2.024 178.725 176.600 0.168 0.000 1.048 43 K CA 1.379 57.766 56.287 0.167 0.000 0.928 43 K CB -0.661 31.904 32.500 0.108 0.000 0.713 43 K HN 0.277 nan 8.250 nan 0.000 0.442 44 Q N 0.872 120.738 119.800 0.111 0.000 2.123 44 Q HA -0.034 4.307 4.340 0.002 0.000 0.199 44 Q C 1.916 177.975 176.000 0.098 0.000 0.966 44 Q CA 1.025 56.878 55.803 0.084 0.000 0.845 44 Q CB -0.087 28.680 28.738 0.048 0.000 0.907 44 Q HN 0.020 nan 8.270 nan 0.000 0.439 45 V N 0.507 120.500 119.914 0.133 0.000 2.490 45 V HA -0.227 3.894 4.120 0.002 0.000 0.250 45 V C 1.920 178.097 176.094 0.139 0.000 1.061 45 V CA 1.881 64.273 62.300 0.155 0.000 1.064 45 V CB -0.766 31.199 31.823 0.235 0.000 0.670 45 V HN 0.480 nan 8.190 nan 0.000 0.461 46 Y N 1.751 122.056 120.300 0.008 0.000 2.184 46 Y HA -0.119 4.432 4.550 0.002 0.000 0.290 46 Y C 2.359 178.233 175.900 -0.043 0.000 1.129 46 Y CA 1.339 59.389 58.100 -0.084 0.000 1.144 46 Y CB -0.148 38.245 38.460 -0.112 0.000 0.995 46 Y HN 0.094 nan 8.280 nan 0.000 0.513 47 K N 0.093 120.435 120.400 -0.097 0.000 2.442 47 K HA -0.120 4.201 4.320 0.002 0.000 0.198 47 K C 0.420 176.942 176.600 -0.131 0.000 1.044 47 K CA 1.227 57.416 56.287 -0.163 0.000 0.948 47 K CB -0.247 32.245 32.500 -0.013 0.000 0.762 47 K HN 0.489 nan 8.250 nan 0.000 0.472 48 D N 0.264 120.623 120.400 -0.068 0.000 2.440 48 D HA 0.086 4.727 4.640 0.002 0.000 0.216 48 D C -0.312 176.000 176.300 0.019 0.000 1.150 48 D CA 0.054 54.059 54.000 0.007 0.000 0.832 48 D CB 0.630 41.479 40.800 0.081 0.000 0.992 48 D HN -0.108 nan 8.370 nan 0.000 0.502 49 S N 0.497 116.154 115.700 -0.072 0.000 2.610 49 S HA 0.270 4.741 4.470 0.002 0.000 0.273 49 S C 0.657 175.232 174.600 -0.042 0.000 1.274 49 S CA -0.643 57.532 58.200 -0.041 0.000 1.023 49 S CB 1.611 64.774 63.200 -0.063 0.000 0.962 49 S HN 0.275 nan 8.310 nan 0.000 0.523 50 S N 1.834 117.543 115.700 0.015 0.000 2.553 50 S HA -0.062 4.409 4.470 0.002 0.000 0.271 50 S C 0.832 175.452 174.600 0.034 0.000 1.362 50 S CA -0.034 58.199 58.200 0.055 0.000 1.010 50 S CB -0.131 63.115 63.200 0.076 0.000 0.865 50 S HN 0.759 nan 8.310 nan 0.000 0.543 51 Y N 1.768 122.052 120.300 -0.027 0.000 2.133 51 Y HA -0.066 4.485 4.550 0.002 0.000 0.287 51 Y C 2.027 177.918 175.900 -0.015 0.000 1.134 51 Y CA 1.836 59.914 58.100 -0.036 0.000 1.133 51 Y CB -0.341 38.104 38.460 -0.025 0.000 0.987 51 Y HN 0.687 nan 8.280 nan 0.000 0.502 52 I N 0.076 120.664 120.570 0.031 0.000 2.118 52 I HA -0.395 3.776 4.170 0.002 0.000 0.241 52 I C 2.755 178.824 176.117 -0.080 0.000 1.070 52 I CA 1.881 63.161 61.300 -0.034 0.000 1.327 52 I CB -0.868 37.181 38.000 0.080 0.000 1.034 52 I HN 0.410 nan 8.210 nan 0.000 0.405 53 S N 1.131 116.824 115.700 -0.012 0.000 2.374 53 S HA -0.258 4.213 4.470 0.002 0.000 0.227 53 S C 1.962 176.534 174.600 -0.047 0.000 1.037 53 S CA 1.368 59.584 58.200 0.026 0.000 1.024 53 S CB -0.509 62.755 63.200 0.107 0.000 0.861 53 S HN 0.402 nan 8.310 nan 0.000 0.456 54 K N 1.369 121.693 120.400 -0.127 0.000 2.097 54 K HA -0.065 4.257 4.320 0.002 0.000 0.206 54 K C 2.699 179.227 176.600 -0.119 0.000 1.049 54 K CA 1.642 57.850 56.287 -0.132 0.000 0.933 54 K CB -0.341 32.007 32.500 -0.253 0.000 0.717 54 K HN 0.703 nan 8.250 nan 0.000 0.442 55 S N 0.397 115.959 115.700 -0.229 0.000 2.470 55 S HA -0.044 4.427 4.470 0.002 0.000 0.225 55 S C 1.268 175.804 174.600 -0.106 0.000 1.006 55 S CA 0.875 58.959 58.200 -0.194 0.000 0.934 55 S CB 0.066 63.077 63.200 -0.315 0.000 0.778 55 S HN 0.125 nan 8.310 nan 0.000 0.517 56 D N 1.812 122.166 120.400 -0.077 0.000 2.194 56 D HA 0.118 4.759 4.640 0.002 0.000 0.204 56 D C 1.834 178.139 176.300 0.007 0.000 0.964 56 D CA 0.774 54.765 54.000 -0.016 0.000 0.846 56 D CB -0.076 40.737 40.800 0.020 0.000 0.962 56 D HN 0.390 nan 8.370 nan 0.000 0.490 57 N N -0.562 118.128 118.700 -0.018 0.000 2.454 57 N HA 0.166 4.907 4.740 0.002 0.000 0.177 57 N C 0.793 176.231 175.510 -0.121 0.000 1.049 57 N CA 0.922 53.954 53.050 -0.031 0.000 0.887 57 N CB 1.174 39.629 38.487 -0.055 0.000 1.095 57 N HN 0.154 nan 8.380 nan 0.000 0.446 58 G N 1.564 110.278 108.800 -0.144 0.000 2.712 58 G HA2 -0.221 3.740 3.960 0.002 0.000 0.686 58 G HA3 -0.221 3.740 3.960 0.002 0.000 0.686 58 G C 0.241 174.953 174.900 -0.315 0.000 1.321 58 G CA -0.038 44.961 45.100 -0.169 0.000 0.813 58 G HN 0.226 nan 8.290 nan 0.000 0.599 59 E N -0.562 119.393 120.200 -0.408 0.000 2.107 59 E HA -0.035 4.316 4.350 0.002 0.000 0.191 59 E C 2.588 178.878 176.600 -0.516 0.000 0.982 59 E CA 1.468 57.412 56.400 -0.761 0.000 0.809 59 E CB -0.041 29.154 29.700 -0.842 0.000 0.756 59 E HN 0.475 nan 8.360 nan 0.000 0.459 60 V N 0.990 120.706 119.914 -0.331 0.000 2.427 60 V HA -0.156 3.965 4.120 0.002 0.000 0.248 60 V C 1.478 177.429 176.094 -0.239 0.000 1.051 60 V CA 1.300 63.453 62.300 -0.245 0.000 1.048 60 V CB -0.418 31.308 31.823 -0.162 0.000 0.666 60 V HN 0.255 nan 8.190 nan 0.000 0.456 64 E N 0.819 120.836 120.200 -0.305 0.000 2.290 64 E HA 0.309 4.660 4.350 0.002 0.000 0.199 64 E C 2.162 178.611 176.600 -0.251 0.000 0.912 64 E CA -0.214 56.049 56.400 -0.229 0.000 0.924 64 E CB 0.360 29.962 29.700 -0.163 0.000 0.901 64 E HN 0.280 nan 8.360 nan 0.000 0.487 65 R N 1.226 121.577 120.500 -0.248 0.000 2.081 65 R HA -0.076 4.265 4.340 0.002 0.000 0.235 65 R C -0.717 175.399 176.300 -0.306 0.000 1.131 65 R CA 1.402 57.383 56.100 -0.198 0.000 0.960 65 R CB -0.766 29.469 30.300 -0.108 0.000 0.856 65 R HN 0.025 nan 8.270 nan 0.000 0.436 66 P HA -0.165 nan 4.420 nan 0.000 0.216 66 P C 1.047 177.887 177.300 -0.765 0.000 1.150 66 P CA 1.369 63.954 63.100 -0.859 0.000 0.843 66 P CB -0.043 30.801 31.700 -1.426 0.000 0.787 67 I N -0.753 119.476 120.570 -0.569 0.000 2.226 67 I HA -0.268 3.903 4.170 0.002 0.000 0.245 67 I C 2.141 178.241 176.117 -0.028 0.000 1.100 67 I CA 1.640 62.876 61.300 -0.108 0.000 1.374 67 I CB -0.469 37.525 38.000 -0.011 0.000 1.057 67 I HN -0.014 nan 8.210 nan 0.000 0.413 68 K N 0.716 121.064 120.400 -0.087 0.000 2.062 68 K HA -0.056 4.265 4.320 0.002 0.000 0.205 68 K C 2.092 178.696 176.600 0.007 0.000 1.051 68 K CA 1.214 57.486 56.287 -0.025 0.000 0.941 68 K CB -0.073 32.402 32.500 -0.042 0.000 0.719 68 K HN 0.253 nan 8.250 nan 0.000 0.440 69 I N 0.217 120.763 120.570 -0.040 0.000 2.179 69 I HA -0.292 3.879 4.170 0.002 0.000 0.242 69 I C 2.055 178.298 176.117 0.209 0.000 1.088 69 I CA 1.508 62.830 61.300 0.037 0.000 1.357 69 I CB -0.301 37.687 38.000 -0.020 0.000 1.051 69 I HN 0.214 nan 8.210 nan 0.000 0.409 70 Y N -0.072 120.278 120.300 0.082 0.000 2.352 70 Y HA -0.206 4.345 4.550 0.002 0.000 0.292 70 Y C 2.574 178.537 175.900 0.106 0.000 1.136 70 Y CA 0.252 58.425 58.100 0.121 0.000 1.227 70 Y CB -0.228 38.353 38.460 0.202 0.000 0.991 70 Y HN 0.292 nan 8.280 nan 0.000 0.545 71 N N 0.322 119.170 118.700 0.247 0.000 2.250 71 N HA -0.135 4.606 4.740 0.002 0.000 0.181 71 N C 1.998 177.589 175.510 0.135 0.000 1.017 71 N CA 1.342 54.491 53.050 0.165 0.000 0.866 71 N CB -0.045 38.515 38.487 0.121 0.000 0.985 71 N HN 0.333 nan 8.380 nan 0.000 0.429 72 S N 0.433 116.208 115.700 0.125 0.000 2.383 72 S HA -0.025 4.446 4.470 0.002 0.000 0.227 72 S C 2.040 176.737 174.600 0.162 0.000 1.026 72 S CA 0.615 58.880 58.200 0.107 0.000 0.981 72 S CB -0.506 62.731 63.200 0.062 0.000 0.818 72 S HN 0.286 nan 8.310 nan 0.000 0.472 73 L N 1.162 122.489 121.223 0.173 0.000 2.558 73 L HA 0.276 4.617 4.340 0.002 0.000 0.225 73 L C 1.599 178.609 176.870 0.234 0.000 1.128 73 L CA 0.284 55.258 54.840 0.223 0.000 0.868 73 L CB -0.814 41.331 42.059 0.144 0.000 1.006 73 L HN 0.615 nan 8.230 nan 0.000 0.454 74 G N 1.099 109.995 108.800 0.159 0.000 2.314 74 G HA2 -0.247 3.714 3.960 0.002 0.000 0.292 74 G HA3 -0.247 3.714 3.960 0.002 0.000 0.292 74 G C 0.155 175.093 174.900 0.063 0.000 1.059 74 G CA 0.016 45.168 45.100 0.088 0.000 0.982 74 G HN 0.095 nan 8.290 nan 0.000 0.505 75 V N -0.037 119.916 119.914 0.066 0.000 2.475 75 V HA 0.036 4.157 4.120 0.002 0.000 0.292 75 V C 1.666 177.755 176.094 -0.007 0.000 1.003 75 V CA 1.492 63.781 62.300 -0.018 0.000 1.120 75 V CB 0.871 32.595 31.823 -0.165 0.000 0.937 75 V HN 0.630 nan 8.190 nan 0.000 0.476 76 K N 2.747 123.139 120.400 -0.012 0.000 2.141 76 K HA 0.165 4.486 4.320 0.002 0.000 0.202 76 K C 0.276 176.871 176.600 -0.009 0.000 1.045 76 K CA 0.653 56.938 56.287 -0.003 0.000 0.971 76 K CB 0.297 32.797 32.500 0.000 0.000 0.795 76 K HN 0.805 nan 8.250 nan 0.000 0.459 77 D N -0.843 119.546 120.400 -0.018 0.000 2.736 77 D HA 0.358 4.999 4.640 0.002 0.000 0.223 77 D C -1.672 174.621 176.300 -0.011 0.000 1.231 77 D CA -0.555 53.438 54.000 -0.013 0.000 0.818 77 D CB 1.532 42.331 40.800 -0.002 0.000 1.587 77 D HN -0.111 nan 8.370 nan 0.000 0.463 78 I N 2.630 123.198 120.570 -0.004 0.000 2.466 78 I HA 0.412 4.583 4.170 0.002 0.000 0.289 78 I C -0.821 175.297 176.117 0.001 0.000 1.026 78 I CA -0.869 60.447 61.300 0.027 0.000 1.078 78 I CB 1.742 39.767 38.000 0.041 0.000 1.249 78 I HN 0.246 nan 8.210 nan 0.000 0.429 79 N N 7.783 126.490 118.700 0.011 0.000 2.399 79 N HA 0.512 5.253 4.740 0.002 0.000 0.284 79 N C -0.939 174.542 175.510 -0.048 0.000 1.025 79 N CA -0.349 52.690 53.050 -0.017 0.000 0.885 79 N CB 2.827 41.316 38.487 0.003 0.000 1.339 79 N HN 0.475 nan 8.380 nan 0.000 0.487 80 I N 2.431 122.943 120.570 -0.097 0.000 2.503 80 I HA 0.169 4.340 4.170 0.002 0.000 0.277 80 I C 0.329 176.420 176.117 -0.044 0.000 1.078 80 I CA -0.362 60.866 61.300 -0.119 0.000 1.184 80 I CB 0.514 38.395 38.000 -0.198 0.000 1.353 80 I HN 0.176 nan 8.210 nan 0.000 0.490 81 Q N 3.182 122.968 119.800 -0.024 0.000 2.293 81 Q HA 0.299 4.640 4.340 0.002 0.000 0.216 81 Q C -0.253 175.740 176.000 -0.012 0.000 1.003 81 Q CA -0.804 54.991 55.803 -0.014 0.000 0.995 81 Q CB 1.172 29.905 28.738 -0.009 0.000 1.172 81 Q HN 0.386 nan 8.270 nan 0.000 0.518 82 D N 0.997 121.391 120.400 -0.011 0.000 2.746 82 D HA -0.152 4.489 4.640 0.002 0.000 0.241 82 D C -0.800 175.491 176.300 -0.014 0.000 1.140 82 D CA 0.834 54.826 54.000 -0.012 0.000 0.707 82 D CB -0.371 40.422 40.800 -0.012 0.000 1.034 82 D HN 0.341 nan 8.370 nan 0.000 0.423 83 R N 0.830 121.323 120.500 -0.011 0.000 2.390 83 R HA 0.363 4.704 4.340 0.002 0.000 0.291 83 R C 0.512 176.802 176.300 -0.016 0.000 1.070 83 R CA 0.061 56.157 56.100 -0.007 0.000 1.014 83 R CB 1.113 31.413 30.300 0.002 0.000 1.007 83 R HN -0.010 nan 8.270 nan 0.000 0.466 84 K N 3.772 124.164 120.400 -0.014 0.000 2.559 84 K HA 0.356 4.677 4.320 0.002 0.000 0.249 84 K C -0.691 175.895 176.600 -0.023 0.000 0.958 84 K CA -0.267 56.008 56.287 -0.021 0.000 0.901 84 K CB 1.493 33.981 32.500 -0.018 0.000 1.124 84 K HN 0.406 nan 8.250 nan 0.000 0.437 85 I N 3.458 124.000 120.570 -0.047 0.000 2.304 85 I HA 0.275 4.446 4.170 0.002 0.000 0.291 85 I C -0.129 175.941 176.117 -0.078 0.000 1.018 85 I CA -0.488 60.766 61.300 -0.076 0.000 1.260 85 I CB 0.808 38.724 38.000 -0.142 0.000 1.390 85 I HN 0.348 nan 8.210 nan 0.000 0.475 86 K N 6.071 126.433 120.400 -0.062 0.000 2.395 86 K HA 0.540 4.861 4.320 0.002 0.000 0.247 86 K C -0.767 175.802 176.600 -0.053 0.000 0.973 86 K CA -1.152 55.106 56.287 -0.049 0.000 0.828 86 K CB 2.495 34.984 32.500 -0.018 0.000 1.272 86 K HN 0.377 nan 8.250 nan 0.000 0.439 95 V N 4.689 124.705 119.914 0.171 0.000 2.495 95 V HA 0.570 4.692 4.120 0.002 0.000 0.298 95 V C -0.692 175.446 176.094 0.073 0.000 1.031 95 V CA -0.595 61.793 62.300 0.146 0.000 0.871 95 V CB 2.062 34.061 31.823 0.293 0.000 0.988 95 V HN 0.718 nan 8.190 nan 0.000 0.432 96 D N 3.600 124.009 120.400 0.014 0.000 2.375 96 D HA 0.810 5.451 4.640 0.002 0.000 0.247 96 D C -0.210 176.062 176.300 -0.048 0.000 1.061 96 D CA 0.048 54.023 54.000 -0.042 0.000 0.834 96 D CB 2.553 43.335 40.800 -0.031 0.000 1.247 96 D HN 0.753 nan 8.370 nan 0.000 0.489 97 A N 1.790 124.551 122.820 -0.097 0.000 2.557 97 A HA 0.524 4.845 4.320 0.002 0.000 0.292 97 A C -1.541 176.000 177.584 -0.071 0.000 1.139 97 A CA -0.647 51.347 52.037 -0.072 0.000 0.665 97 A CB 1.793 20.760 19.000 -0.055 0.000 1.285 97 A HN 0.328 nan 8.150 nan 0.000 0.433 98 Q N 0.250 120.029 119.800 -0.034 0.000 2.368 98 Q HA 0.508 4.849 4.340 0.002 0.000 0.263 98 Q C -1.891 174.138 176.000 0.049 0.000 1.009 98 Q CA -0.089 55.715 55.803 0.001 0.000 0.818 98 Q CB 0.790 29.530 28.738 0.003 0.000 1.239 98 Q HN 0.597 nan 8.270 nan 0.000 0.464 99 Y N 3.752 124.012 120.300 -0.067 0.000 2.383 99 Y HA 0.348 4.899 4.550 0.002 0.000 0.344 99 Y C -0.533 175.352 175.900 -0.024 0.000 0.986 99 Y CA -0.549 57.529 58.100 -0.036 0.000 1.175 99 Y CB 0.696 39.121 38.460 -0.059 0.000 1.152 99 Y HN 0.374 nan 8.280 nan 0.000 0.511 100 K N 8.067 128.662 120.400 0.325 0.000 2.358 100 K HA 0.515 4.836 4.320 0.002 0.000 0.260 100 K C -1.355 175.359 176.600 0.189 0.000 0.956 100 K CA -0.542 55.854 56.287 0.181 0.000 0.834 100 K CB 2.059 34.611 32.500 0.087 0.000 1.102 100 K HN 0.584 nan 8.250 nan 0.000 0.431 101 I N 2.479 123.117 120.570 0.113 0.000 2.465 101 I HA 0.307 4.478 4.170 0.002 0.000 0.291 101 I C -0.601 175.529 176.117 0.021 0.000 1.014 101 I CA -1.193 60.142 61.300 0.057 0.000 1.093 101 I CB 1.788 39.783 38.000 -0.008 0.000 1.267 101 I HN 0.250 nan 8.210 nan 0.000 0.431 102 K N 4.066 124.472 120.400 0.010 0.000 2.211 102 K HA 0.571 4.892 4.320 0.002 0.000 0.275 102 K C -0.186 176.419 176.600 0.008 0.000 1.024 102 K CA -0.266 56.029 56.287 0.014 0.000 0.887 102 K CB 1.465 33.971 32.500 0.011 0.000 1.084 102 K HN 0.782 nan 8.250 nan 0.000 0.463 103 T N -1.210 113.363 114.554 0.032 0.000 2.838 103 T HA 0.346 4.697 4.350 0.002 0.000 0.292 103 T C 0.537 175.254 174.700 0.028 0.000 1.113 103 T CA -0.927 61.202 62.100 0.049 0.000 1.008 103 T CB 0.966 69.900 68.868 0.110 0.000 1.259 103 T HN 0.321 nan 8.240 nan 0.000 0.520 104 N N -0.448 118.238 118.700 -0.024 0.000 2.520 104 N HA -0.008 4.733 4.740 0.002 0.000 0.185 104 N C 0.553 175.873 175.510 -0.317 0.000 1.068 104 N CA 0.918 53.857 53.050 -0.185 0.000 0.911 104 N CB -0.310 37.995 38.487 -0.304 0.000 0.961 104 N HN 0.616 nan 8.380 nan 0.000 0.446 105 Y N -0.330 119.922 120.300 -0.080 0.000 2.449 105 Y HA 0.355 4.906 4.550 0.002 0.000 0.254 105 Y C 1.691 177.646 175.900 0.091 0.000 1.140 105 Y CA 0.189 58.214 58.100 -0.125 0.000 1.272 105 Y CB 0.655 38.923 38.460 -0.320 0.000 1.114 105 Y HN -0.004 nan 8.280 nan 0.000 0.525 106 G N -0.182 108.724 108.800 0.176 0.000 2.325 106 G HA2 -0.086 3.875 3.960 0.002 0.000 0.285 106 G HA3 -0.086 3.875 3.960 0.002 0.000 0.285 106 G C -1.747 173.212 174.900 0.099 0.000 1.303 106 G CA -1.210 43.977 45.100 0.145 0.000 0.970 106 G HN -0.027 nan 8.290 nan 0.000 0.490 107 N N -0.331 118.415 118.700 0.076 0.000 2.417 107 N HA 0.722 5.463 4.740 0.002 0.000 0.300 107 N C -0.402 175.132 175.510 0.039 0.000 1.102 107 N CA -0.397 52.684 53.050 0.050 0.000 0.886 107 N CB 1.688 40.199 38.487 0.040 0.000 1.203 107 N HN 0.575 nan 8.380 nan 0.000 0.496 108 I N 0.491 121.073 120.570 0.021 0.000 2.406 108 I HA 0.236 4.407 4.170 0.002 0.000 0.290 108 I C -0.547 175.573 176.117 0.005 0.000 0.999 108 I CA -0.578 60.719 61.300 -0.005 0.000 1.124 108 I CB 1.596 39.569 38.000 -0.045 0.000 1.289 108 I HN 0.357 nan 8.210 nan 0.000 0.441 109 D N 6.587 126.986 120.400 -0.002 0.000 2.330 109 D HA 0.390 5.031 4.640 0.002 0.000 0.249 109 D C -0.798 175.496 176.300 -0.009 0.000 1.306 109 D CA -0.367 53.640 54.000 0.012 0.000 0.956 109 D CB 0.787 41.596 40.800 0.015 0.000 1.261 109 D HN 0.406 nan 8.370 nan 0.000 0.544 110 R N 1.822 122.311 120.500 -0.018 0.000 2.837 110 R HA 0.522 4.863 4.340 0.002 0.000 0.271 110 R C -0.104 176.176 176.300 -0.035 0.000 0.993 110 R CA -1.009 55.061 56.100 -0.050 0.000 0.931 110 R CB 1.266 31.497 30.300 -0.116 0.000 1.206 110 R HN 0.249 nan 8.270 nan 0.000 0.474 111 N N 0.418 119.084 118.700 -0.056 0.000 2.482 111 N HA 0.288 5.030 4.740 0.002 0.000 0.260 111 N C -0.769 174.679 175.510 -0.103 0.000 1.236 111 N CA 0.141 53.152 53.050 -0.065 0.000 0.938 111 N CB 1.173 39.623 38.487 -0.062 0.000 1.128 111 N HN 0.122 nan 8.380 nan 0.000 0.448 112 V N 0.231 120.055 119.914 -0.151 0.000 3.087 112 V HA 0.319 4.440 4.120 0.002 0.000 0.306 112 V C -0.550 175.334 176.094 -0.350 0.000 1.187 112 V CA -0.887 61.251 62.300 -0.270 0.000 0.999 112 V CB 2.403 34.008 31.823 -0.363 0.000 1.049 112 V HN 0.582 nan 8.190 nan 0.000 0.431 113 Q N 2.253 121.846 119.800 -0.344 0.000 2.340 113 Q HA 0.673 5.014 4.340 0.002 0.000 0.268 113 Q C -2.167 173.725 176.000 -0.181 0.000 1.031 113 Q CA -0.458 55.216 55.803 -0.215 0.000 0.804 113 Q CB 2.023 30.713 28.738 -0.079 0.000 1.286 113 Q HN 0.728 nan 8.270 nan 0.000 0.448 114 F N 2.740 122.702 119.950 0.021 0.000 2.518 114 F HA 0.434 4.962 4.527 0.002 0.000 0.323 114 F C -0.460 175.344 175.800 0.007 0.000 1.129 114 F CA -1.149 56.842 58.000 -0.014 0.000 0.920 114 F CB 2.078 41.117 39.000 0.065 0.000 1.160 114 F HN 0.535 nan 8.300 nan 0.000 0.440 115 N N 3.021 121.779 118.700 0.098 0.000 2.372 115 N HA 0.533 5.274 4.740 0.002 0.000 0.291 115 N C -1.519 173.939 175.510 -0.087 0.000 1.024 115 N CA -0.485 52.612 53.050 0.080 0.000 0.873 115 N CB 1.547 40.079 38.487 0.074 0.000 1.206 115 N HN 0.266 nan 8.380 nan 0.000 0.486 116 F N 0.641 120.652 119.950 0.101 0.000 2.508 116 F HA 0.597 5.125 4.527 0.002 0.000 0.325 116 F C 0.128 176.096 175.800 0.280 0.000 1.090 116 F CA -1.029 57.070 58.000 0.165 0.000 0.945 116 F CB 1.523 40.591 39.000 0.113 0.000 1.156 116 F HN 0.134 nan 8.300 nan 0.000 0.463 117 V N 0.128 120.336 119.914 0.490 0.000 2.656 117 V HA 0.581 4.702 4.120 0.002 0.000 0.307 117 V C -0.948 175.356 176.094 0.351 0.000 1.051 117 V CA -1.349 61.189 62.300 0.397 0.000 0.893 117 V CB 1.643 33.592 31.823 0.211 0.000 0.999 117 V HN 0.733 nan 8.190 nan 0.000 0.426 118 K N 3.049 123.522 120.400 0.122 0.000 2.339 118 K HA 0.639 4.960 4.320 0.002 0.000 0.286 118 K C -0.631 175.878 176.600 -0.152 0.000 1.050 118 K CA -0.234 55.864 56.287 -0.316 0.000 0.956 118 K CB 0.970 33.001 32.500 -0.783 0.000 0.990 118 K HN 0.855 nan 8.250 nan 0.000 0.475 119 E N 2.065 122.184 120.200 -0.135 0.000 2.343 119 E HA 0.085 4.436 4.350 0.002 0.000 0.278 119 E C -1.247 175.294 176.600 -0.097 0.000 0.910 119 E CA -0.891 55.461 56.400 -0.080 0.000 0.757 119 E CB 1.609 31.304 29.700 -0.007 0.000 1.218 119 E HN 0.569 nan 8.360 nan 0.000 0.435 120 D N 1.360 121.704 120.400 -0.093 0.000 2.811 120 D HA -0.206 4.435 4.640 0.002 0.000 0.231 120 D C 0.391 176.629 176.300 -0.103 0.000 1.157 120 D CA 2.027 55.975 54.000 -0.085 0.000 0.716 120 D CB -1.338 39.425 40.800 -0.061 0.000 1.077 120 D HN 0.973 nan 8.370 nan 0.000 0.428 124 K N 3.223 123.919 120.400 0.493 0.000 2.207 124 K HA 0.564 4.885 4.320 0.002 0.000 0.255 124 K C -0.693 176.062 176.600 0.258 0.000 0.941 124 K CA -1.073 55.410 56.287 0.327 0.000 0.825 124 K CB 2.326 34.923 32.500 0.160 0.000 1.119 124 K HN 0.645 nan 8.250 nan 0.000 0.430 125 L N 1.808 123.027 121.223 -0.007 0.000 2.331 125 L HA 0.117 4.458 4.340 0.002 0.000 0.278 125 L C -0.269 176.471 176.870 -0.216 0.000 1.106 125 L CA -0.238 54.279 54.840 -0.538 0.000 0.824 125 L CB 0.621 42.415 42.059 -0.442 0.000 1.142 125 L HN 0.557 nan 8.230 nan 0.000 0.443 126 D N 4.716 124.970 120.400 -0.243 0.000 2.508 126 D HA 0.062 4.703 4.640 0.002 0.000 0.224 126 D C -0.474 175.837 176.300 0.018 0.000 1.171 126 D CA -0.100 53.877 54.000 -0.038 0.000 1.006 126 D CB 0.075 40.867 40.800 -0.014 0.000 1.073 126 D HN 0.341 nan 8.370 nan 0.000 0.513 127 W N 3.729 124.957 121.300 -0.120 0.000 2.223 127 W HA 0.178 4.839 4.660 0.002 0.000 0.334 127 W C -0.076 176.420 176.519 -0.038 0.000 1.334 127 W CA 0.125 57.417 57.345 -0.089 0.000 1.246 127 W CB 0.435 29.850 29.460 -0.075 0.000 1.184 127 W HN 0.389 nan 8.180 nan 0.000 0.563 128 D N 1.428 121.502 120.400 -0.542 0.000 2.615 128 D HA 0.093 4.734 4.640 0.002 0.000 0.267 128 D C 0.108 175.706 176.300 -1.169 0.000 1.236 128 D CA -0.606 53.096 54.000 -0.496 0.000 0.839 128 D CB 0.462 41.188 40.800 -0.123 0.000 1.380 128 D HN 0.485 nan 8.370 nan 0.000 0.433 129 H N -0.533 118.182 119.070 -0.592 0.000 2.489 129 H HA -0.022 4.535 4.556 0.002 0.000 0.293 129 H C 1.826 176.966 175.328 -0.314 0.000 1.066 129 H CA 1.841 57.618 56.048 -0.451 0.000 1.305 129 H CB 0.066 29.742 29.762 -0.143 0.000 1.386 129 H HN 0.380 nan 8.280 nan 0.000 0.551 130 S N -0.079 115.532 115.700 -0.150 0.000 2.465 130 S HA -0.115 4.356 4.470 0.002 0.000 0.241 130 S C 2.033 176.655 174.600 0.037 0.000 1.000 130 S CA 0.860 59.020 58.200 -0.067 0.000 0.964 130 S CB -0.395 62.780 63.200 -0.043 0.000 0.763 130 S HN 0.244 nan 8.310 nan 0.000 0.512 131 V N 1.105 120.953 119.914 -0.110 0.000 2.951 131 V HA 0.049 4.170 4.120 0.002 0.000 0.255 131 V C 2.020 178.244 176.094 0.217 0.000 1.088 131 V CA 1.219 63.562 62.300 0.071 0.000 1.109 131 V CB -0.371 31.151 31.823 -0.502 0.000 0.724 131 V HN 0.523 nan 8.190 nan 0.000 0.471 132 I N -0.735 119.862 120.570 0.045 0.000 2.296 132 I HA 0.041 4.212 4.170 0.002 0.000 0.242 132 I C 0.514 176.777 176.117 0.243 0.000 1.087 132 I CA 1.134 62.547 61.300 0.188 0.000 1.393 132 I CB 0.303 38.327 38.000 0.040 0.000 1.093 132 I HN 0.088 nan 8.210 nan 0.000 0.421 133 I N 1.615 122.199 120.570 0.023 0.000 2.607 133 I HA 0.288 4.459 4.170 0.002 0.000 0.290 133 I C -2.628 173.336 176.117 -0.254 0.000 1.129 133 I CA -1.978 59.227 61.300 -0.159 0.000 1.042 133 I CB 1.983 39.954 38.000 -0.048 0.000 1.242 133 I HN -0.181 nan 8.210 nan 0.000 0.421 134 P HA 0.245 nan 4.420 nan 0.000 0.268 134 P C 0.257 177.381 177.300 -0.294 0.000 1.204 134 P CA 0.834 63.740 63.100 -0.323 0.000 0.768 134 P CB 0.930 32.417 31.700 -0.356 0.000 0.842 138 K N 1.613 121.854 120.400 -0.266 0.000 2.591 138 K HA 0.026 4.347 4.320 0.002 0.000 0.280 138 K C -0.686 175.761 176.600 -0.256 0.000 0.964 138 K CA 1.096 57.190 56.287 -0.322 0.000 1.014 138 K CB -0.209 32.248 32.500 -0.071 0.000 0.877 138 K HN 0.570 nan 8.250 nan 0.000 0.502 139 D N 1.934 122.200 120.400 -0.223 0.000 2.894 139 D HA -0.231 4.410 4.640 0.002 0.000 0.216 139 D C -0.526 175.708 176.300 -0.110 0.000 1.245 139 D CA 1.135 55.061 54.000 -0.123 0.000 0.728 139 D CB -0.588 40.172 40.800 -0.067 0.000 0.924 139 D HN 0.496 nan 8.370 nan 0.000 0.395 140 Q N -0.516 119.209 119.800 -0.125 0.000 2.501 140 Q HA 0.663 5.004 4.340 0.002 0.000 0.288 140 Q C -0.744 175.239 176.000 -0.029 0.000 1.051 140 Q CA -0.743 55.016 55.803 -0.074 0.000 0.788 140 Q CB 2.517 31.208 28.738 -0.078 0.000 1.469 140 Q HN 0.058 nan 8.270 nan 0.000 0.416 141 S N 0.125 115.832 115.700 0.011 0.000 2.661 141 S HA 0.633 5.104 4.470 0.002 0.000 0.285 141 S C -1.204 173.461 174.600 0.110 0.000 1.138 141 S CA -0.584 57.660 58.200 0.074 0.000 0.855 141 S CB 1.083 64.367 63.200 0.140 0.000 1.136 141 S HN 0.414 nan 8.310 nan 0.000 0.484 142 I N 2.488 123.131 120.570 0.122 0.000 2.330 142 I HA 0.330 4.501 4.170 0.002 0.000 0.289 142 I C -0.236 175.974 176.117 0.155 0.000 1.001 142 I CA -0.341 61.022 61.300 0.106 0.000 1.193 142 I CB 0.796 38.824 38.000 0.047 0.000 1.345 142 I HN 0.522 nan 8.210 nan 0.000 0.461 143 H N 6.906 125.943 119.070 -0.055 0.000 2.463 143 H HA 0.536 5.093 4.556 0.002 0.000 0.332 143 H C -0.705 174.556 175.328 -0.112 0.000 1.127 143 H CA -0.735 55.274 56.048 -0.066 0.000 1.238 143 H CB 2.537 32.271 29.762 -0.047 0.000 1.478 143 H HN 0.391 nan 8.280 nan 0.000 0.499 144 I N 3.888 124.425 120.570 -0.056 0.000 2.466 144 I HA 0.080 4.251 4.170 0.002 0.000 0.279 144 I C -0.504 175.573 176.117 -0.066 0.000 1.033 144 I CA -0.520 60.683 61.300 -0.161 0.000 1.123 144 I CB 1.201 39.025 38.000 -0.294 0.000 1.237 144 I HN 0.427 nan 8.210 nan 0.000 0.460 145 E N 5.073 125.271 120.200 -0.002 0.000 2.222 145 E HA 0.328 4.679 4.350 0.002 0.000 0.272 145 E C -0.846 175.812 176.600 0.096 0.000 0.982 145 E CA -0.695 55.732 56.400 0.045 0.000 0.842 145 E CB 2.113 31.851 29.700 0.063 0.000 1.144 145 E HN 0.452 nan 8.360 nan 0.000 0.397 146 N N 2.193 120.946 118.700 0.089 0.000 2.430 146 N HA 0.245 4.986 4.740 0.002 0.000 0.292 146 N C -1.024 174.541 175.510 0.090 0.000 1.051 146 N CA -0.355 52.768 53.050 0.122 0.000 0.917 146 N CB 0.806 39.345 38.487 0.088 0.000 1.164 146 N HN 0.304 nan 8.380 nan 0.000 0.484 147 L N 3.451 124.729 121.223 0.092 0.000 2.297 147 L HA 0.327 4.668 4.340 0.002 0.000 0.277 147 L C 0.758 177.656 176.870 0.046 0.000 1.040 147 L CA -0.622 54.248 54.840 0.050 0.000 0.867 147 L CB 1.043 43.118 42.059 0.027 0.000 1.244 147 L HN 0.380 nan 8.230 nan 0.000 0.433 148 K N 2.421 122.848 120.400 0.044 0.000 2.484 148 K HA 0.110 4.431 4.320 0.002 0.000 0.280 148 K C 0.298 176.932 176.600 0.056 0.000 1.013 148 K CA 0.120 56.438 56.287 0.053 0.000 1.029 148 K CB 0.816 33.339 32.500 0.038 0.000 0.902 148 K HN 0.715 nan 8.250 nan 0.000 0.481 149 S N 2.651 118.414 115.700 0.106 0.000 2.726 149 S HA 0.509 4.980 4.470 0.002 0.000 0.308 149 S C -0.728 173.931 174.600 0.098 0.000 1.115 149 S CA -0.939 57.334 58.200 0.122 0.000 0.965 149 S CB 2.076 65.385 63.200 0.182 0.000 1.145 149 S HN 0.575 nan 8.310 nan 0.000 0.532 150 E N -0.149 120.000 120.200 -0.085 0.000 2.340 150 E HA 0.370 4.721 4.350 0.002 0.000 0.273 150 E C -0.985 175.225 176.600 -0.651 0.000 0.891 150 E CA -0.872 55.289 56.400 -0.397 0.000 0.757 150 E CB 2.323 31.907 29.700 -0.193 0.000 1.231 150 E HN 0.618 nan 8.360 nan 0.000 0.439 151 R N 0.704 120.675 120.500 -0.882 0.000 2.734 151 R HA 0.175 4.516 4.340 0.002 0.000 0.266 151 R C 0.280 176.472 176.300 -0.181 0.000 1.044 151 R CA 0.231 56.071 56.100 -0.433 0.000 1.128 151 R CB 0.408 30.585 30.300 -0.205 0.000 1.010 151 R HN 0.678 nan 8.270 nan 0.000 0.461 152 G N 2.309 111.071 108.800 -0.065 0.000 2.572 152 G HA2 0.138 4.099 3.960 0.002 0.000 0.261 152 G HA3 0.138 4.099 3.960 0.002 0.000 0.261 152 G C -0.773 174.108 174.900 -0.032 0.000 1.197 152 G CA -0.558 44.519 45.100 -0.038 0.000 0.870 152 G HN 0.539 nan 8.290 nan 0.000 0.548 153 K N -0.638 119.744 120.400 -0.031 0.000 2.090 153 K HA 0.461 4.782 4.320 0.002 0.000 0.250 153 K C -0.396 176.201 176.600 -0.004 0.000 1.004 153 K CA -0.315 55.956 56.287 -0.027 0.000 0.919 153 K CB 1.708 34.189 32.500 -0.033 0.000 1.045 153 K HN 0.252 nan 8.250 nan 0.000 0.471 154 I N 3.217 123.792 120.570 0.007 0.000 2.382 154 I HA 0.234 4.405 4.170 0.002 0.000 0.285 154 I C -0.883 175.241 176.117 0.011 0.000 1.007 154 I CA -0.511 60.803 61.300 0.024 0.000 1.142 154 I CB 0.766 38.806 38.000 0.066 0.000 1.289 154 I HN 0.266 nan 8.210 nan 0.000 0.453 155 L N 5.394 126.615 121.223 -0.003 0.000 2.330 155 L HA 0.500 4.841 4.340 0.002 0.000 0.271 155 L C -0.045 176.816 176.870 -0.014 0.000 1.013 155 L CA -0.947 53.887 54.840 -0.010 0.000 0.816 155 L CB 1.400 43.449 42.059 -0.017 0.000 1.287 155 L HN 0.544 nan 8.230 nan 0.000 0.435 156 D N 1.138 121.529 120.400 -0.015 0.000 2.433 156 D HA 0.073 4.714 4.640 0.002 0.000 0.255 156 D C 1.048 177.331 176.300 -0.028 0.000 1.226 156 D CA -0.575 53.412 54.000 -0.022 0.000 1.015 156 D CB 0.629 41.419 40.800 -0.017 0.000 1.091 156 D HN 0.600 nan 8.370 nan 0.000 0.527 157 R N -0.030 120.449 120.500 -0.034 0.000 2.139 157 R HA -0.142 4.199 4.340 0.002 0.000 0.243 157 R C 0.564 176.841 176.300 -0.038 0.000 1.145 157 R CA 1.267 57.342 56.100 -0.041 0.000 0.976 157 R CB -0.650 29.617 30.300 -0.054 0.000 0.866 157 R HN 0.288 nan 8.270 nan 0.000 0.449 158 N N 0.568 119.249 118.700 -0.031 0.000 2.235 158 N HA 0.046 4.787 4.740 0.002 0.000 0.209 158 N C -0.476 175.020 175.510 -0.024 0.000 1.122 158 N CA 0.088 53.120 53.050 -0.030 0.000 0.845 158 N CB 0.462 38.932 38.487 -0.028 0.000 1.004 158 N HN 0.306 nan 8.380 nan 0.000 0.499 159 N N -0.545 118.142 118.700 -0.022 0.000 2.967 159 N HA -0.136 4.605 4.740 0.002 0.000 0.241 159 N C -0.517 174.984 175.510 -0.015 0.000 0.983 159 N CA 0.256 53.294 53.050 -0.019 0.000 0.918 159 N CB -1.433 37.042 38.487 -0.020 0.000 1.109 159 N HN -0.012 nan 8.380 nan 0.000 0.567 160 V N 1.652 121.560 119.914 -0.011 0.000 2.740 160 V HA -0.004 4.117 4.120 0.002 0.000 0.303 160 V C 1.075 177.166 176.094 -0.005 0.000 1.054 160 V CA 0.282 62.579 62.300 -0.006 0.000 1.106 160 V CB 0.965 32.787 31.823 -0.001 0.000 0.957 160 V HN 0.056 nan 8.190 nan 0.000 0.486 161 E N 4.034 124.232 120.200 -0.004 0.000 2.152 161 E HA 0.230 4.581 4.350 0.002 0.000 0.285 161 E C 0.290 176.895 176.600 0.008 0.000 1.043 161 E CA -0.207 56.190 56.400 -0.005 0.000 0.839 161 E CB 0.947 30.639 29.700 -0.014 0.000 1.069 161 E HN 0.533 nan 8.360 nan 0.000 0.399 162 L N 1.660 122.895 121.223 0.019 0.000 2.463 162 L HA 0.288 4.629 4.340 0.002 0.000 0.219 162 L C 0.710 177.634 176.870 0.090 0.000 1.088 162 L CA 0.063 54.935 54.840 0.054 0.000 0.849 162 L CB 0.375 42.465 42.059 0.050 0.000 1.012 162 L HN 0.388 nan 8.230 nan 0.000 0.468 163 A N 1.019 123.851 122.820 0.020 0.000 2.497 163 A HA 0.556 4.877 4.320 0.002 0.000 0.280 163 A C -0.812 176.704 177.584 -0.113 0.000 1.065 163 A CA -0.640 51.348 52.037 -0.081 0.000 0.781 163 A CB 0.726 19.750 19.000 0.040 0.000 1.289 163 A HN 0.349 nan 8.150 nan 0.000 0.415 164 N N 0.062 118.659 118.700 -0.172 0.000 3.550 164 N HA 0.525 5.266 4.740 0.002 0.000 0.345 164 N C -0.914 174.515 175.510 -0.134 0.000 1.647 164 N CA -0.799 52.179 53.050 -0.120 0.000 0.737 164 N CB 1.188 39.628 38.487 -0.077 0.000 2.178 164 N HN 0.208 nan 8.380 nan 0.000 0.638 165 T N -0.259 114.238 114.554 -0.095 0.000 2.743 165 T HA 0.577 4.928 4.350 0.002 0.000 0.292 165 T C 0.023 174.683 174.700 -0.067 0.000 0.972 165 T CA -0.487 61.565 62.100 -0.081 0.000 0.967 165 T CB 0.997 69.822 68.868 -0.071 0.000 0.926 165 T HN 0.619 nan 8.240 nan 0.000 0.459 166 G N 1.919 110.683 108.800 -0.060 0.000 3.217 166 G HA2 0.697 4.658 3.960 0.002 0.000 0.213 166 G HA3 0.697 4.658 3.960 0.002 0.000 0.213 166 G C -0.854 174.000 174.900 -0.076 0.000 1.294 166 G CA -0.562 44.505 45.100 -0.055 0.000 0.987 166 G HN 0.574 nan 8.290 nan 0.000 0.584 167 T N -0.206 114.286 114.554 -0.104 0.000 2.885 167 T HA 0.736 5.087 4.350 0.002 0.000 0.285 167 T C -0.115 174.434 174.700 -0.251 0.000 1.019 167 T CA 0.248 62.227 62.100 -0.201 0.000 1.010 167 T CB 1.593 70.312 68.868 -0.247 0.000 1.022 167 T HN 1.033 nan 8.240 nan 0.000 0.466 168 A N 1.855 124.450 122.820 -0.376 0.000 2.524 168 A HA 0.892 5.213 4.320 0.002 0.000 0.289 168 A C -2.171 175.045 177.584 -0.613 0.000 1.248 168 A CA -0.794 51.040 52.037 -0.338 0.000 0.712 168 A CB 1.180 20.050 19.000 -0.216 0.000 1.312 168 A HN 0.749 nan 8.150 nan 0.000 0.441 169 Y N 0.087 120.302 120.300 -0.142 0.000 2.406 169 Y HA 0.501 5.052 4.550 0.002 0.000 0.340 169 Y C -0.020 175.830 175.900 -0.083 0.000 0.975 169 Y CA -0.436 57.607 58.100 -0.095 0.000 1.056 169 Y CB 2.020 40.440 38.460 -0.068 0.000 1.210 169 Y HN 0.668 nan 8.280 nan 0.000 0.448 170 E N 3.732 123.998 120.200 0.110 0.000 2.197 170 E HA 0.515 4.866 4.350 0.002 0.000 0.281 170 E C -1.021 175.743 176.600 0.275 0.000 0.995 170 E CA -0.418 56.084 56.400 0.170 0.000 0.808 170 E CB 1.333 31.190 29.700 0.262 0.000 1.093 170 E HN 0.476 nan 8.360 nan 0.000 0.394 171 I N 2.673 123.384 120.570 0.236 0.000 2.382 171 I HA 0.513 4.684 4.170 0.002 0.000 0.286 171 I C 0.451 176.696 176.117 0.214 0.000 1.002 171 I CA -0.431 61.010 61.300 0.235 0.000 1.135 171 I CB 1.645 39.737 38.000 0.154 0.000 1.288 171 I HN 0.542 nan 8.210 nan 0.000 0.448 172 G N 6.226 115.204 108.800 0.296 0.000 2.782 172 G HA2 0.771 4.732 3.960 0.002 0.000 0.304 172 G HA3 0.771 4.732 3.960 0.002 0.000 0.304 172 G C -1.348 173.566 174.900 0.024 0.000 1.315 172 G CA -0.575 44.503 45.100 -0.038 0.000 0.791 172 G HN 0.382 nan 8.290 nan 0.000 0.519 173 I N -0.020 120.443 120.570 -0.178 0.000 2.569 173 I HA 0.459 4.630 4.170 0.002 0.000 0.296 173 I C -0.706 175.389 176.117 -0.038 0.000 1.028 173 I CA -1.086 60.177 61.300 -0.062 0.000 1.082 173 I CB 2.505 40.423 38.000 -0.136 0.000 1.264 173 I HN 0.085 nan 8.210 nan 0.000 0.429 174 V N 7.608 127.573 119.914 0.086 0.000 2.304 174 V HA 0.192 4.314 4.120 0.002 0.000 0.278 174 V C -1.647 174.484 176.094 0.061 0.000 1.018 174 V CA -1.368 60.993 62.300 0.101 0.000 0.814 174 V CB 1.126 33.046 31.823 0.162 0.000 1.021 174 V HN 0.601 nan 8.190 nan 0.000 0.440 175 P HA -0.312 nan 4.420 nan 0.000 0.222 175 P C 1.822 179.147 177.300 0.041 0.000 1.147 175 P CA 1.773 64.899 63.100 0.043 0.000 0.958 175 P CB 0.181 31.893 31.700 0.020 0.000 0.788 176 K N -1.469 118.951 120.400 0.032 0.000 2.192 176 K HA -0.267 4.054 4.320 0.002 0.000 0.214 176 K C 1.279 177.881 176.600 0.003 0.000 1.046 176 K CA 2.260 58.558 56.287 0.019 0.000 0.937 176 K CB -0.378 32.139 32.500 0.028 0.000 0.734 176 K HN 0.242 nan 8.250 nan 0.000 0.473 177 N N -0.923 117.787 118.700 0.017 0.000 2.220 177 N HA 0.039 4.780 4.740 0.002 0.000 0.195 177 N C -0.691 174.815 175.510 -0.005 0.000 1.123 177 N CA 0.189 53.226 53.050 -0.021 0.000 0.874 177 N CB 1.107 39.602 38.487 0.013 0.000 0.995 177 N HN -0.102 nan 8.380 nan 0.000 0.498 178 V N 2.193 122.145 119.914 0.063 0.000 2.378 178 V HA 0.224 4.345 4.120 0.002 0.000 0.288 178 V C 0.231 176.425 176.094 0.167 0.000 1.016 178 V CA -1.063 61.317 62.300 0.133 0.000 0.840 178 V CB 1.423 33.349 31.823 0.172 0.000 0.994 178 V HN 0.176 nan 8.190 nan 0.000 0.431 179 S N 4.084 119.853 115.700 0.115 0.000 2.549 179 S HA 0.199 4.670 4.470 0.002 0.000 0.283 179 S C 0.828 175.422 174.600 -0.011 0.000 1.320 179 S CA -0.476 57.748 58.200 0.039 0.000 1.058 179 S CB 0.601 63.805 63.200 0.007 0.000 0.882 179 S HN 0.707 nan 8.310 nan 0.000 0.498 180 K N 1.833 122.076 120.400 -0.261 0.000 2.442 180 K HA -0.130 4.191 4.320 0.002 0.000 0.199 180 K C 1.837 178.127 176.600 -0.516 0.000 1.044 180 K CA 1.339 57.136 56.287 -0.817 0.000 0.941 180 K CB -0.202 31.949 32.500 -0.582 0.000 0.759 180 K HN 0.847 nan 8.250 nan 0.000 0.472 181 K N -0.163 120.129 120.400 -0.179 0.000 2.432 181 K HA -0.039 4.282 4.320 0.002 0.000 0.196 181 K C 0.380 177.020 176.600 0.067 0.000 1.038 181 K CA 1.062 57.315 56.287 -0.057 0.000 0.986 181 K CB 0.345 32.827 32.500 -0.028 0.000 0.782 181 K HN -0.060 nan 8.250 nan 0.000 0.485 182 D N 0.032 120.538 120.400 0.177 0.000 2.379 182 D HA 0.001 4.642 4.640 0.002 0.000 0.208 182 D C 0.707 177.271 176.300 0.439 0.000 1.065 182 D CA 0.156 54.360 54.000 0.340 0.000 0.848 182 D CB 0.024 41.067 40.800 0.405 0.000 0.949 182 D HN 0.150 nan 8.370 nan 0.000 0.509 183 Y N 1.681 122.049 120.300 0.113 0.000 2.651 183 Y HA -0.085 4.466 4.550 0.002 0.000 0.293 183 Y C 1.898 177.855 175.900 0.094 0.000 1.151 183 Y CA 0.158 58.311 58.100 0.089 0.000 1.362 183 Y CB -0.409 38.081 38.460 0.050 0.000 0.973 183 Y HN 0.020 nan 8.280 nan 0.000 0.561 184 K N -0.285 120.274 120.400 0.265 0.000 2.019 184 K HA 0.048 4.369 4.320 0.002 0.000 0.209 184 K C 2.468 179.172 176.600 0.174 0.000 1.032 184 K CA 0.844 57.240 56.287 0.181 0.000 0.947 184 K CB -0.513 32.074 32.500 0.146 0.000 0.757 184 K HN 0.104 nan 8.250 nan 0.000 0.444 185 A N 2.005 124.957 122.820 0.221 0.000 1.873 185 A HA -0.206 4.115 4.320 0.002 0.000 0.218 185 A C 2.250 179.922 177.584 0.147 0.000 1.193 185 A CA 1.695 53.859 52.037 0.211 0.000 0.629 185 A CB -1.032 18.213 19.000 0.409 0.000 0.826 185 A HN 0.274 nan 8.150 nan 0.000 0.447 186 I N -0.349 120.335 120.570 0.189 0.000 2.185 186 I HA -0.371 3.800 4.170 0.002 0.000 0.246 186 I C 2.971 179.181 176.117 0.156 0.000 1.088 186 I CA 1.256 62.679 61.300 0.205 0.000 1.347 186 I CB -0.473 37.595 38.000 0.114 0.000 1.041 186 I HN 0.423 nan 8.210 nan 0.000 0.415 187 A N 0.764 123.654 122.820 0.117 0.000 1.835 187 A HA -0.273 4.048 4.320 0.002 0.000 0.215 187 A C 2.280 179.889 177.584 0.041 0.000 1.199 187 A CA 2.094 54.181 52.037 0.085 0.000 0.615 187 A CB -0.628 18.432 19.000 0.101 0.000 0.838 187 A HN 0.228 nan 8.150 nan 0.000 0.444 188 K N -0.010 120.409 120.400 0.031 0.000 2.160 188 K HA -0.189 4.132 4.320 0.002 0.000 0.206 188 K C 1.828 178.383 176.600 -0.074 0.000 1.047 188 K CA 1.972 58.252 56.287 -0.010 0.000 0.930 188 K CB -0.238 32.264 32.500 0.002 0.000 0.720 188 K HN 0.497 nan 8.250 nan 0.000 0.450 189 E N -0.068 120.053 120.200 -0.133 0.000 2.152 189 E HA -0.038 4.313 4.350 0.002 0.000 0.192 189 E C 1.053 177.495 176.600 -0.263 0.000 0.983 189 E CA 1.103 57.294 56.400 -0.348 0.000 0.818 189 E CB 0.016 29.208 29.700 -0.848 0.000 0.758 189 E HN 0.386 nan 8.360 nan 0.000 0.467 190 L N 0.019 121.183 121.223 -0.099 0.000 2.685 190 L HA 0.233 4.574 4.340 0.002 0.000 0.233 190 L C 0.158 177.015 176.870 -0.022 0.000 1.173 190 L CA 0.056 54.881 54.840 -0.025 0.000 0.961 190 L CB 0.025 42.124 42.059 0.067 0.000 1.217 190 L HN -0.050 nan 8.230 nan 0.000 0.478 191 S N 1.260 116.934 115.700 -0.043 0.000 3.581 191 S HA -0.168 4.303 4.470 0.002 0.000 0.354 191 S C 0.109 174.682 174.600 -0.045 0.000 1.059 191 S CA 1.015 59.190 58.200 -0.042 0.000 1.060 191 S CB -1.782 61.390 63.200 -0.046 0.000 0.908 191 S HN 0.615 nan 8.310 nan 0.000 0.475 192 I N -2.235 118.326 120.570 -0.016 0.000 2.892 192 I HA 0.812 4.983 4.170 0.002 0.000 0.306 192 I C 0.225 176.370 176.117 0.046 0.000 1.078 192 I CA -1.064 60.226 61.300 -0.015 0.000 1.032 192 I CB 2.275 40.303 38.000 0.046 0.000 1.229 192 I HN 0.169 nan 8.210 nan 0.000 0.435 193 S N 2.085 117.825 115.700 0.068 0.000 2.565 193 S HA 0.247 4.718 4.470 0.002 0.000 0.276 193 S C 0.637 175.320 174.600 0.138 0.000 1.326 193 S CA -0.369 57.887 58.200 0.093 0.000 1.045 193 S CB 1.281 64.530 63.200 0.082 0.000 0.918 193 S HN 0.816 nan 8.310 nan 0.000 0.505 194 E N 1.357 121.627 120.200 0.117 0.000 2.130 194 E HA -0.243 4.108 4.350 0.002 0.000 0.196 194 E C 1.389 178.067 176.600 0.129 0.000 0.998 194 E CA 1.364 57.848 56.400 0.141 0.000 0.806 194 E CB -0.188 29.599 29.700 0.146 0.000 0.738 194 E HN 0.839 nan 8.360 nan 0.000 0.459 195 D N 0.444 120.911 120.400 0.111 0.000 2.126 195 D HA -0.237 4.404 4.640 0.002 0.000 0.190 195 D C 1.876 178.237 176.300 0.100 0.000 1.001 195 D CA 1.264 55.320 54.000 0.094 0.000 0.841 195 D CB -0.192 40.659 40.800 0.084 0.000 0.949 195 D HN 0.196 nan 8.370 nan 0.000 0.446 196 Y N 1.546 121.848 120.300 0.004 0.000 2.128 196 Y HA -0.204 4.347 4.550 0.002 0.000 0.284 196 Y C 2.418 178.298 175.900 -0.034 0.000 1.154 196 Y CA 1.559 59.651 58.100 -0.013 0.000 1.149 196 Y CB -0.600 37.851 38.460 -0.015 0.000 0.976 196 Y HN 0.013 nan 8.280 nan 0.000 0.505 197 I N 0.597 121.099 120.570 -0.114 0.000 2.127 197 I HA -0.394 3.777 4.170 0.002 0.000 0.241 197 I C 2.622 178.601 176.117 -0.230 0.000 1.075 197 I CA 2.107 63.249 61.300 -0.264 0.000 1.334 197 I CB -0.708 37.147 38.000 -0.241 0.000 1.040 197 I HN 0.220 nan 8.210 nan 0.000 0.405 198 K N 1.328 121.696 120.400 -0.054 0.000 2.034 198 K HA -0.340 3.981 4.320 0.002 0.000 0.214 198 K C 2.216 178.756 176.600 -0.099 0.000 1.051 198 K CA 2.378 58.665 56.287 -0.000 0.000 0.931 198 K CB -0.411 32.116 32.500 0.045 0.000 0.715 198 K HN 0.365 nan 8.250 nan 0.000 0.446 199 Q N 0.255 119.975 119.800 -0.134 0.000 2.061 199 Q HA -0.175 4.166 4.340 0.002 0.000 0.204 199 Q C 0.656 176.509 176.000 -0.246 0.000 0.984 199 Q CA 1.226 56.933 55.803 -0.159 0.000 0.846 199 Q CB 0.079 28.737 28.738 -0.134 0.000 0.902 199 Q HN 0.401 nan 8.270 nan 0.000 0.421 203 Q N 1.535 121.083 119.800 -0.420 0.000 2.314 203 Q HA 0.136 4.477 4.340 0.002 0.000 0.258 203 Q C 1.674 177.361 176.000 -0.522 0.000 0.954 203 Q CA -0.242 55.258 55.803 -0.505 0.000 0.890 203 Q CB 0.906 29.167 28.738 -0.796 0.000 1.210 203 Q HN 0.170 nan 8.270 nan 0.000 0.410 204 N N 3.011 121.549 118.700 -0.270 0.000 2.314 204 N HA -0.213 4.528 4.740 0.002 0.000 0.191 204 N C 0.830 176.299 175.510 -0.068 0.000 1.007 204 N CA 1.725 54.702 53.050 -0.121 0.000 0.883 204 N CB -0.177 38.313 38.487 0.006 0.000 0.969 204 N HN 0.813 nan 8.380 nan 0.000 0.441 205 W N 0.387 121.677 121.300 -0.016 0.000 3.278 205 W HA 0.435 5.096 4.660 0.002 0.000 0.308 205 W C -0.490 176.020 176.519 -0.015 0.000 1.253 205 W CA -0.658 56.680 57.345 -0.012 0.000 1.759 205 W CB -0.454 29.001 29.460 -0.008 0.000 1.093 205 W HN -0.262 nan 8.180 nan 0.000 0.648 206 V N 4.167 123.814 119.914 -0.445 0.000 2.637 206 V HA 0.040 4.161 4.120 0.002 0.000 0.296 206 V C 0.317 176.355 176.094 -0.093 0.000 1.046 206 V CA 0.460 62.554 62.300 -0.345 0.000 1.066 206 V CB 0.731 32.219 31.823 -0.558 0.000 0.968 206 V HN 0.040 nan 8.190 nan 0.000 0.483 207 Q N 2.112 121.911 119.800 -0.001 0.000 2.873 207 Q HA 0.361 4.703 4.340 0.002 0.000 0.297 207 Q C 0.442 176.449 176.000 0.011 0.000 1.064 207 Q CA -0.742 55.071 55.803 0.015 0.000 0.816 207 Q CB 1.199 29.971 28.738 0.057 0.000 1.481 207 Q HN 0.691 nan 8.270 nan 0.000 0.488 208 D N 0.601 121.010 120.400 0.016 0.000 2.178 208 D HA -0.142 4.499 4.640 0.002 0.000 0.202 208 D C 0.645 176.968 176.300 0.038 0.000 0.974 208 D CA 1.279 55.290 54.000 0.017 0.000 0.841 208 D CB 0.253 41.061 40.800 0.012 0.000 0.953 208 D HN 0.469 nan 8.370 nan 0.000 0.478 209 D N -0.972 119.459 120.400 0.052 0.000 2.342 209 D HA -0.011 4.630 4.640 0.002 0.000 0.221 209 D C -0.272 176.094 176.300 0.109 0.000 1.101 209 D CA 0.051 54.093 54.000 0.070 0.000 0.837 209 D CB -0.380 40.454 40.800 0.057 0.000 0.938 209 D HN -0.159 nan 8.370 nan 0.000 0.508 210 T N 1.417 116.043 114.554 0.120 0.000 2.743 210 T HA 0.209 4.560 4.350 0.002 0.000 0.293 210 T C -0.517 174.311 174.700 0.213 0.000 0.945 210 T CA -0.599 61.616 62.100 0.192 0.000 1.030 210 T CB 0.227 69.230 68.868 0.225 0.000 0.912 210 T HN 0.086 nan 8.240 nan 0.000 0.483 211 F N 5.388 125.418 119.950 0.134 0.000 2.529 211 F HA 0.435 4.963 4.527 0.002 0.000 0.365 211 F C -0.469 175.442 175.800 0.186 0.000 1.102 211 F CA -0.547 57.521 58.000 0.113 0.000 1.271 211 F CB 0.468 39.517 39.000 0.082 0.000 1.120 211 F HN 0.226 nan 8.300 nan 0.000 0.579 212 V N 8.089 127.509 119.914 -0.824 0.000 2.447 212 V HA 0.323 4.444 4.120 0.002 0.000 0.292 212 V C -2.259 173.316 176.094 -0.865 0.000 1.021 212 V CA -1.667 60.289 62.300 -0.573 0.000 0.850 212 V CB 1.459 33.076 31.823 -0.344 0.000 1.005 212 V HN 0.670 nan 8.190 nan 0.000 0.426 213 P HA 0.287 nan 4.420 nan 0.000 0.276 213 P C 0.155 177.378 177.300 -0.129 0.000 1.235 213 P CA 0.003 62.913 63.100 -0.316 0.000 0.772 213 P CB 1.903 33.592 31.700 -0.018 0.000 0.871 214 L N 1.825 123.022 121.223 -0.044 0.000 2.467 214 L HA 0.323 4.664 4.340 0.002 0.000 0.213 214 L C 1.254 178.240 176.870 0.192 0.000 1.053 214 L CA 0.668 55.550 54.840 0.071 0.000 0.847 214 L CB 0.052 42.128 42.059 0.028 0.000 1.075 214 L HN 0.412 nan 8.230 nan 0.000 0.479 215 K N -0.529 119.941 120.400 0.115 0.000 2.562 215 K HA 0.349 4.670 4.320 0.002 0.000 0.267 215 K C -1.429 175.192 176.600 0.036 0.000 0.938 215 K CA -0.422 55.918 56.287 0.089 0.000 0.840 215 K CB 2.301 34.852 32.500 0.085 0.000 1.390 215 K HN -0.290 nan 8.250 nan 0.000 0.428 216 T N 2.270 116.788 114.554 -0.060 0.000 2.794 216 T HA 0.468 4.819 4.350 0.002 0.000 0.280 216 T C -0.829 173.708 174.700 -0.271 0.000 0.987 216 T CA -0.660 61.279 62.100 -0.270 0.000 0.993 216 T CB 1.088 69.559 68.868 -0.662 0.000 0.939 216 T HN 0.381 nan 8.240 nan 0.000 0.449 217 V N 1.600 121.437 119.914 -0.127 0.000 2.680 217 V HA 0.672 4.793 4.120 0.002 0.000 0.309 217 V C 1.110 177.252 176.094 0.081 0.000 1.052 217 V CA -1.084 61.254 62.300 0.063 0.000 0.908 217 V CB 1.920 33.793 31.823 0.083 0.000 1.001 217 V HN 0.574 nan 8.190 nan 0.000 0.431 218 K N 3.180 123.686 120.400 0.177 0.000 1.978 218 K HA -0.058 4.263 4.320 0.002 0.000 0.214 218 K C 0.994 177.654 176.600 0.100 0.000 1.049 218 K CA 2.131 58.429 56.287 0.018 0.000 0.939 218 K CB -0.099 32.220 32.500 -0.300 0.000 0.721 218 K HN 0.911 nan 8.250 nan 0.000 0.441 222 E N -1.467 118.449 120.200 -0.472 0.000 2.250 222 E HA 0.059 4.410 4.350 0.002 0.000 0.192 222 E C 1.237 177.801 176.600 -0.061 0.000 0.986 222 E CA 0.848 57.133 56.400 -0.190 0.000 0.849 222 E CB -0.193 29.472 29.700 -0.059 0.000 0.797 222 E HN 0.524 nan 8.360 nan 0.000 0.482 223 Y N -0.312 119.997 120.300 0.015 0.000 2.333 223 Y HA -0.046 4.505 4.550 0.002 0.000 0.290 223 Y C 1.903 177.838 175.900 0.058 0.000 1.144 223 Y CA 0.308 58.424 58.100 0.026 0.000 1.228 223 Y CB -0.607 37.850 38.460 -0.005 0.000 0.985 223 Y HN 0.058 nan 8.280 nan 0.000 0.542 224 L N -0.623 120.629 121.223 0.048 0.000 2.102 224 L HA -0.090 4.251 4.340 0.002 0.000 0.202 224 L C 2.300 179.238 176.870 0.113 0.000 1.076 224 L CA 1.369 56.268 54.840 0.098 0.000 0.761 224 L CB -1.204 40.850 42.059 -0.008 0.000 0.921 224 L HN 0.216 nan 8.230 nan 0.000 0.444 225 S N 0.113 115.820 115.700 0.011 0.000 2.370 225 S HA -0.179 4.292 4.470 0.002 0.000 0.226 225 S C 1.476 176.101 174.600 0.042 0.000 1.033 225 S CA 1.416 59.615 58.200 -0.001 0.000 1.011 225 S CB -0.132 63.039 63.200 -0.048 0.000 0.852 225 S HN 0.451 nan 8.310 nan 0.000 0.457 226 D N 0.829 121.281 120.400 0.087 0.000 2.084 226 D HA -0.061 4.580 4.640 0.002 0.000 0.196 226 D C 1.618 178.016 176.300 0.163 0.000 0.985 226 D CA 0.752 54.816 54.000 0.106 0.000 0.826 226 D CB -0.599 40.278 40.800 0.128 0.000 0.978 226 D HN 0.383 nan 8.370 nan 0.000 0.456 227 F N 1.917 121.913 119.950 0.076 0.000 2.184 227 F HA -0.246 4.282 4.527 0.001 0.000 0.301 227 F C 2.035 177.889 175.800 0.090 0.000 1.076 227 F CA 1.422 59.468 58.000 0.078 0.000 1.295 227 F CB -0.197 38.779 39.000 -0.040 0.000 1.026 227 F HN -0.061 nan 8.300 nan 0.000 0.494 228 A N -0.023 122.744 122.820 -0.088 0.000 1.930 228 A HA -0.081 4.240 4.320 0.002 0.000 0.215 228 A C 2.273 179.794 177.584 -0.106 0.000 1.176 228 A CA 1.326 53.268 52.037 -0.159 0.000 0.632 228 A CB -0.434 18.543 19.000 -0.038 0.000 0.819 228 A HN 0.439 nan 8.150 nan 0.000 0.445 229 K N -0.248 120.112 120.400 -0.067 0.000 2.116 229 K HA -0.056 4.265 4.320 0.002 0.000 0.203 229 K C 2.130 178.593 176.600 -0.229 0.000 1.052 229 K CA 1.231 57.450 56.287 -0.113 0.000 0.952 229 K CB -0.107 32.354 32.500 -0.065 0.000 0.729 229 K HN 0.455 nan 8.250 nan 0.000 0.446 230 K N 0.791 121.135 120.400 -0.092 0.000 2.032 230 K HA -0.130 4.191 4.320 0.002 0.000 0.209 230 K C 1.235 177.680 176.600 -0.258 0.000 1.048 230 K CA 1.570 57.797 56.287 -0.099 0.000 0.927 230 K CB -0.057 32.548 32.500 0.175 0.000 0.712 230 K HN 0.053 nan 8.250 nan 0.000 0.441 231 F N -0.420 119.333 119.950 -0.328 0.000 2.693 231 F HA 0.160 4.688 4.527 0.002 0.000 0.303 231 F C -0.190 175.575 175.800 -0.059 0.000 1.097 231 F CA -0.157 57.723 58.000 -0.199 0.000 1.330 231 F CB 0.161 38.964 39.000 -0.328 0.000 1.067 231 F HN 0.219 nan 8.300 nan 0.000 0.565 232 H N -0.921 118.174 119.070 0.042 0.000 2.958 232 H HA -0.171 4.386 4.556 0.002 0.000 0.274 232 H C 0.282 175.627 175.328 0.029 0.000 1.184 232 H CA 0.064 56.127 56.048 0.025 0.000 1.143 232 H CB -2.109 27.667 29.762 0.023 0.000 1.297 232 H HN 0.205 nan 8.280 nan 0.000 0.356 233 L N 0.221 121.480 121.223 0.060 0.000 2.476 233 L HA 0.199 4.540 4.340 0.002 0.000 0.264 233 L C 0.961 177.889 176.870 0.097 0.000 1.224 233 L CA 0.565 55.438 54.840 0.055 0.000 0.821 233 L CB 0.487 42.516 42.059 -0.050 0.000 1.101 233 L HN 0.144 nan 8.230 nan 0.000 0.488 234 T N 0.089 114.756 114.554 0.189 0.000 2.797 234 T HA 0.456 4.807 4.350 0.002 0.000 0.279 234 T C -0.056 174.730 174.700 0.142 0.000 0.991 234 T CA -0.618 61.581 62.100 0.165 0.000 0.979 234 T CB 1.481 70.500 68.868 0.252 0.000 0.943 234 T HN 0.738 nan 8.240 nan 0.000 0.444 235 T N 0.943 115.483 114.554 -0.022 0.000 2.855 235 T HA 0.724 5.075 4.350 0.002 0.000 0.281 235 T C -0.572 174.033 174.700 -0.159 0.000 1.007 235 T CA -1.010 61.079 62.100 -0.018 0.000 1.009 235 T CB 1.402 70.281 68.868 0.018 0.000 0.983 235 T HN 0.507 nan 8.240 nan 0.000 0.455 236 N N 0.859 119.475 118.700 -0.139 0.000 2.287 236 N HA 0.275 5.016 4.740 0.002 0.000 0.289 236 N C -1.329 174.142 175.510 -0.066 0.000 1.066 236 N CA -0.594 52.335 53.050 -0.201 0.000 0.841 236 N CB 2.374 40.548 38.487 -0.522 0.000 1.599 236 N HN 0.814 nan 8.380 nan 0.000 0.476 237 E N 1.126 121.271 120.200 -0.092 0.000 2.354 237 E HA 0.343 4.694 4.350 0.002 0.000 0.269 237 E C -1.057 175.420 176.600 -0.205 0.000 1.036 237 E CA 0.050 56.306 56.400 -0.241 0.000 0.876 237 E CB 0.807 30.387 29.700 -0.199 0.000 1.009 237 E HN 0.488 nan 8.360 nan 0.000 0.416 238 T N 2.846 117.245 114.554 -0.258 0.000 2.923 238 T HA 0.162 4.513 4.350 0.002 0.000 0.311 238 T C -1.231 173.379 174.700 -0.149 0.000 1.183 238 T CA -0.717 61.290 62.100 -0.154 0.000 1.020 238 T CB 1.127 69.936 68.868 -0.098 0.000 1.165 238 T HN 0.466 nan 8.240 nan 0.000 0.482 239 E N 1.673 121.818 120.200 -0.090 0.000 2.414 239 E HA 0.423 4.774 4.350 0.002 0.000 0.263 239 E C -0.645 175.934 176.600 -0.036 0.000 1.000 239 E CA 0.018 56.378 56.400 -0.067 0.000 0.914 239 E CB 0.918 30.593 29.700 -0.042 0.000 0.948 239 E HN 0.428 nan 8.360 nan 0.000 0.444 240 S N 2.150 117.838 115.700 -0.020 0.000 2.533 240 S HA 0.316 4.787 4.470 0.002 0.000 0.271 240 S C -1.046 173.586 174.600 0.052 0.000 1.143 240 S CA -0.973 57.259 58.200 0.054 0.000 0.891 240 S CB 1.178 64.439 63.200 0.103 0.000 1.105 240 S HN 0.470 nan 8.310 nan 0.000 0.468 241 R N 2.665 123.210 120.500 0.075 0.000 2.504 241 R HA 0.186 4.527 4.340 0.002 0.000 0.291 241 R C -0.372 175.873 176.300 -0.090 0.000 0.974 241 R CA 0.757 56.835 56.100 -0.037 0.000 1.077 241 R CB -0.520 29.789 30.300 0.015 0.000 0.926 241 R HN 0.638 nan 8.270 nan 0.000 0.407 242 N N 2.635 121.166 118.700 -0.282 0.000 2.272 242 N HA 0.310 5.051 4.740 0.002 0.000 0.305 242 N C -1.857 173.338 175.510 -0.525 0.000 1.103 242 N CA -0.569 52.355 53.050 -0.209 0.000 0.791 242 N CB 0.846 39.303 38.487 -0.049 0.000 1.356 242 N HN 0.479 nan 8.380 nan 0.000 0.486 243 Y N 2.462 122.857 120.300 0.159 0.000 2.526 243 Y HA 0.358 4.909 4.550 0.002 0.000 0.328 243 Y C -1.718 174.216 175.900 0.056 0.000 0.995 243 Y CA -1.647 56.479 58.100 0.042 0.000 1.304 243 Y CB 2.009 40.421 38.460 -0.080 0.000 1.096 243 Y HN 0.607 nan 8.280 nan 0.000 0.499 244 P HA -0.153 nan 4.420 nan 0.000 0.218 244 P C 1.111 178.459 177.300 0.079 0.000 1.148 244 P CA 1.385 64.540 63.100 0.092 0.000 0.822 244 P CB 0.419 32.150 31.700 0.051 0.000 0.784 245 L N -1.435 119.824 121.223 0.061 0.000 2.591 245 L HA 0.039 4.380 4.340 0.002 0.000 0.228 245 L C 1.072 177.922 176.870 -0.033 0.000 1.133 245 L CA 0.458 55.305 54.840 0.011 0.000 0.880 245 L CB -0.863 41.184 42.059 -0.021 0.000 1.033 245 L HN 0.115 nan 8.230 nan 0.000 0.450 246 E N 0.223 120.428 120.200 0.009 0.000 3.357 246 E HA -0.419 3.932 4.350 0.002 0.000 0.416 246 E C 1.140 177.605 176.600 -0.225 0.000 1.565 246 E CA 1.881 58.259 56.400 -0.036 0.000 1.422 246 E CB -0.857 28.872 29.700 0.048 0.000 1.536 246 E HN 0.283 nan 8.360 nan 0.000 0.459 247 K N 0.667 120.916 120.400 -0.251 0.000 2.362 247 K HA 0.017 4.338 4.320 0.002 0.000 0.200 247 K C 1.933 178.011 176.600 -0.871 0.000 1.046 247 K CA 0.785 56.800 56.287 -0.453 0.000 0.952 247 K CB -0.071 32.285 32.500 -0.239 0.000 0.753 247 K HN 0.420 nan 8.250 nan 0.000 0.466 248 A N 1.053 123.358 122.820 -0.858 0.000 2.119 248 A HA -0.078 4.243 4.320 0.002 0.000 0.217 248 A C 1.736 179.081 177.584 -0.398 0.000 1.153 248 A CA 1.574 53.099 52.037 -0.853 0.000 0.692 248 A CB -0.236 18.552 19.000 -0.353 0.000 0.799 248 A HN 0.359 nan 8.150 nan 0.000 0.458 249 T N -4.850 109.510 114.554 -0.324 0.000 3.231 249 T HA 0.256 4.607 4.350 0.002 0.000 0.292 249 T C 1.227 175.757 174.700 -0.283 0.000 1.001 249 T CA 0.571 62.544 62.100 -0.211 0.000 0.920 249 T CB 0.162 68.949 68.868 -0.135 0.000 1.140 249 T HN 0.092 nan 8.240 nan 0.000 0.525 250 S N 2.122 117.562 115.700 -0.434 0.000 2.351 250 S HA -0.162 4.309 4.470 0.002 0.000 0.220 250 S C 1.660 175.939 174.600 -0.536 0.000 1.035 250 S CA 1.935 59.733 58.200 -0.670 0.000 1.031 250 S CB -0.484 62.095 63.200 -1.035 0.000 0.928 250 S HN 0.768 nan 8.310 nan 0.000 0.433 251 H N 0.831 119.751 119.070 -0.249 0.000 2.321 251 H HA 0.029 4.586 4.556 0.002 0.000 0.300 251 H C 2.217 177.577 175.328 0.053 0.000 1.087 251 H CA 1.351 57.340 56.048 -0.099 0.000 1.319 251 H CB -0.317 29.373 29.762 -0.120 0.000 1.379 251 H HN 0.115 nan 8.280 nan 0.000 0.501 252 L N 0.566 121.974 121.223 0.308 0.000 2.017 252 L HA -0.165 4.176 4.340 0.002 0.000 0.208 252 L C 1.806 178.744 176.870 0.114 0.000 1.073 252 L CA 1.812 56.818 54.840 0.276 0.000 0.745 252 L CB -0.536 41.565 42.059 0.071 0.000 0.894 252 L HN 0.350 nan 8.230 nan 0.000 0.432 253 L N -1.051 120.156 121.223 -0.026 0.000 2.127 253 L HA 0.164 4.505 4.340 0.002 0.000 0.203 253 L C 1.566 178.368 176.870 -0.113 0.000 1.080 253 L CA 0.676 55.480 54.840 -0.059 0.000 0.768 253 L CB -0.782 41.198 42.059 -0.131 0.000 0.924 253 L HN 0.533 nan 8.230 nan 0.000 0.444 254 G N -0.413 108.250 108.800 -0.229 0.000 2.499 254 G HA2 -0.272 3.689 3.960 0.002 0.000 0.232 254 G HA3 -0.272 3.689 3.960 0.002 0.000 0.232 254 G C -0.815 173.945 174.900 -0.232 0.000 1.251 254 G CA -0.008 44.952 45.100 -0.232 0.000 0.917 254 G HN 0.395 nan 8.290 nan 0.000 0.580 255 Y N -2.755 117.456 120.300 -0.148 0.000 2.713 255 Y HA 0.754 5.305 4.550 0.002 0.000 0.335 255 Y C 0.047 175.994 175.900 0.077 0.000 1.222 255 Y CA -0.632 57.433 58.100 -0.058 0.000 1.061 255 Y CB 0.565 38.946 38.460 -0.131 0.000 1.314 255 Y HN 1.734 nan 8.280 nan 0.000 0.453 256 V N -0.742 119.375 119.914 0.339 0.000 3.234 256 V HA 1.134 5.255 4.120 0.002 0.000 0.317 256 V C -0.059 176.212 176.094 0.295 0.000 1.147 256 V CA -0.439 61.999 62.300 0.230 0.000 1.037 256 V CB 1.157 33.111 31.823 0.218 0.000 1.148 256 V HN 1.915 nan 8.190 nan 0.000 0.455 257 G N -0.461 108.459 108.800 0.200 0.000 2.355 257 G HA2 0.527 4.488 3.960 0.002 0.000 0.296 257 G HA3 0.527 4.488 3.960 0.002 0.000 0.296 257 G C -3.606 171.361 174.900 0.113 0.000 1.507 257 G CA -0.871 44.343 45.100 0.189 0.000 0.823 257 G HN 0.694 nan 8.290 nan 0.000 0.569 258 P HA 0.203 nan 4.420 nan 0.000 0.264 258 P C 0.430 177.727 177.300 -0.003 0.000 1.183 258 P CA -0.138 62.995 63.100 0.056 0.000 0.763 258 P CB 0.716 32.456 31.700 0.066 0.000 0.807 259 I N 3.140 123.680 120.570 -0.051 0.000 2.823 259 I HA 0.151 4.322 4.170 0.002 0.000 0.290 259 I C 0.323 176.373 176.117 -0.111 0.000 1.091 259 I CA -0.164 61.038 61.300 -0.163 0.000 1.365 259 I CB 0.698 38.553 38.000 -0.240 0.000 1.427 259 I HN 0.458 nan 8.210 nan 0.000 0.583 260 N N 2.158 120.773 118.700 -0.142 0.000 2.469 260 N HA 0.312 5.053 4.740 0.002 0.000 0.286 260 N C 0.292 175.757 175.510 -0.076 0.000 1.275 260 N CA -0.228 52.776 53.050 -0.078 0.000 0.790 260 N CB 1.226 39.682 38.487 -0.052 0.000 1.446 260 N HN 0.540 nan 8.380 nan 0.000 0.501 261 S N -0.045 115.633 115.700 -0.037 0.000 2.368 261 S HA -0.325 4.146 4.470 0.002 0.000 0.226 261 S C 1.254 175.841 174.600 -0.021 0.000 1.044 261 S CA 1.673 59.860 58.200 -0.022 0.000 1.062 261 S CB -0.871 62.324 63.200 -0.008 0.000 0.931 261 S HN 0.718 nan 8.310 nan 0.000 0.440 262 E N 1.562 121.749 120.200 -0.021 0.000 2.023 262 E HA -0.161 4.190 4.350 0.002 0.000 0.196 262 E C 2.305 178.904 176.600 -0.003 0.000 1.003 262 E CA 1.614 58.009 56.400 -0.008 0.000 0.809 262 E CB -0.314 29.382 29.700 -0.007 0.000 0.755 262 E HN 0.689 nan 8.360 nan 0.000 0.449 263 E N 0.428 120.601 120.200 -0.045 0.000 2.130 263 E HA -0.225 4.126 4.350 0.002 0.000 0.196 263 E C 2.136 178.744 176.600 0.012 0.000 0.998 263 E CA 0.916 57.279 56.400 -0.061 0.000 0.806 263 E CB -0.170 29.281 29.700 -0.416 0.000 0.738 263 E HN 0.255 nan 8.360 nan 0.000 0.459 264 L N 0.684 121.877 121.223 -0.051 0.000 2.093 264 L HA -0.171 4.170 4.340 0.002 0.000 0.208 264 L C 2.274 179.178 176.870 0.058 0.000 1.085 264 L CA 1.092 55.939 54.840 0.012 0.000 0.755 264 L CB -0.228 41.830 42.059 -0.002 0.000 0.904 264 L HN 0.008 nan 8.230 nan 0.000 0.435 265 K N -0.181 120.243 120.400 0.039 0.000 2.515 265 K HA -0.067 4.254 4.320 0.002 0.000 0.196 265 K C 0.445 177.071 176.600 0.043 0.000 1.038 265 K CA 0.390 56.698 56.287 0.036 0.000 0.967 265 K CB 0.064 32.577 32.500 0.022 0.000 0.780 265 K HN 0.420 nan 8.250 nan 0.000 0.483 266 Q N 0.214 120.059 119.800 0.075 0.000 2.260 266 Q HA 0.086 4.427 4.340 0.002 0.000 0.242 266 Q C 0.836 176.841 176.000 0.008 0.000 0.932 266 Q CA -0.417 55.416 55.803 0.049 0.000 0.891 266 Q CB 1.136 29.927 28.738 0.089 0.000 1.222 266 Q HN -0.070 nan 8.270 nan 0.000 0.453 267 K N 1.775 122.151 120.400 -0.039 0.000 2.009 267 K HA -0.249 4.072 4.320 0.002 0.000 0.210 267 K C 1.697 178.240 176.600 -0.094 0.000 1.049 267 K CA 2.148 58.404 56.287 -0.052 0.000 0.929 267 K CB -0.278 32.185 32.500 -0.061 0.000 0.714 267 K HN 0.770 nan 8.250 nan 0.000 0.440 268 E N 0.375 120.444 120.200 -0.218 0.000 2.118 268 E HA -0.206 4.145 4.350 0.002 0.000 0.195 268 E C 1.353 177.721 176.600 -0.388 0.000 0.992 268 E CA 1.305 57.495 56.400 -0.350 0.000 0.804 268 E CB -0.548 28.809 29.700 -0.571 0.000 0.741 268 E HN 0.483 nan 8.360 nan 0.000 0.458 269 Y N 1.342 121.538 120.300 -0.172 0.000 2.462 269 Y HA 0.150 4.701 4.550 0.002 0.000 0.293 269 Y C 0.712 176.660 175.900 0.080 0.000 1.195 269 Y CA -0.473 57.419 58.100 -0.347 0.000 1.276 269 Y CB 0.161 38.333 38.460 -0.480 0.000 1.082 269 Y HN -0.110 nan 8.280 nan 0.000 0.514 270 K N 0.701 121.216 120.400 0.192 0.000 2.489 270 K HA 0.223 4.544 4.320 0.002 0.000 0.278 270 K C 1.177 177.936 176.600 0.265 0.000 1.000 270 K CA 1.247 57.643 56.287 0.182 0.000 1.012 270 K CB 0.124 32.680 32.500 0.094 0.000 0.903 270 K HN 0.405 nan 8.250 nan 0.000 0.485 271 G N 2.271 111.189 108.800 0.197 0.000 2.195 271 G HA2 -0.274 3.687 3.960 0.002 0.000 0.246 271 G HA3 -0.274 3.687 3.960 0.002 0.000 0.246 271 G C -0.556 174.408 174.900 0.107 0.000 0.984 271 G CA 0.208 45.382 45.100 0.123 0.000 0.633 271 G HN 0.517 nan 8.290 nan 0.000 0.525 272 Y N 2.164 122.500 120.300 0.061 0.000 2.319 272 Y HA 0.530 5.081 4.550 0.002 0.000 0.328 272 Y C 1.302 177.213 175.900 0.018 0.000 1.133 272 Y CA -0.586 57.544 58.100 0.051 0.000 1.265 272 Y CB 0.776 39.290 38.460 0.089 0.000 1.218 272 Y HN -0.035 nan 8.280 nan 0.000 0.508 273 K N 1.197 121.655 120.400 0.097 0.000 2.156 273 K HA -0.052 4.269 4.320 0.002 0.000 0.242 273 K C 0.470 177.113 176.600 0.072 0.000 1.033 273 K CA 0.023 56.344 56.287 0.055 0.000 0.878 273 K CB 0.557 33.062 32.500 0.009 0.000 1.057 273 K HN 0.719 nan 8.250 nan 0.000 0.505 274 D N 0.146 120.570 120.400 0.041 0.000 2.333 274 D HA -0.099 4.542 4.640 0.002 0.000 0.208 274 D C 0.645 176.960 176.300 0.025 0.000 0.984 274 D CA 0.569 54.587 54.000 0.030 0.000 0.873 274 D CB 0.263 41.077 40.800 0.023 0.000 0.935 274 D HN 0.501 nan 8.370 nan 0.000 0.521 275 D N -0.228 120.187 120.400 0.025 0.000 2.349 275 D HA 0.099 4.740 4.640 0.002 0.000 0.214 275 D C 0.461 176.774 176.300 0.021 0.000 1.063 275 D CA -0.204 53.810 54.000 0.023 0.000 0.847 275 D CB -0.481 40.330 40.800 0.019 0.000 0.933 275 D HN 0.093 nan 8.370 nan 0.000 0.513 276 A N 1.039 123.875 122.820 0.027 0.000 2.511 276 A HA 0.408 4.729 4.320 0.002 0.000 0.242 276 A C 0.550 178.173 177.584 0.065 0.000 1.069 276 A CA -0.291 51.767 52.037 0.036 0.000 0.763 276 A CB 0.315 19.385 19.000 0.117 0.000 1.001 276 A HN 0.390 nan 8.150 nan 0.000 0.498 277 V N 2.513 122.477 119.914 0.084 0.000 2.407 277 V HA 0.733 4.854 4.120 0.002 0.000 0.278 277 V C -0.101 176.085 176.094 0.152 0.000 1.037 277 V CA -0.558 61.813 62.300 0.118 0.000 0.900 277 V CB 0.175 32.092 31.823 0.157 0.000 0.983 277 V HN 0.848 nan 8.190 nan 0.000 0.459 278 I N 2.043 122.680 120.570 0.113 0.000 2.846 278 I HA 0.945 5.116 4.170 0.002 0.000 0.307 278 I C 0.596 176.770 176.117 0.095 0.000 1.053 278 I CA -1.001 60.382 61.300 0.138 0.000 1.050 278 I CB 2.029 40.070 38.000 0.069 0.000 1.239 278 I HN 0.748 nan 8.210 nan 0.000 0.439 279 G N 2.700 111.564 108.800 0.107 0.000 2.365 279 G HA2 0.182 4.143 3.960 0.002 0.000 0.249 279 G HA3 0.182 4.143 3.960 0.002 0.000 0.249 279 G C 0.374 175.231 174.900 -0.071 0.000 1.288 279 G CA -0.469 44.646 45.100 0.024 0.000 0.887 279 G HN 0.718 nan 8.290 nan 0.000 0.524 280 K N 1.338 121.580 120.400 -0.264 0.000 2.242 280 K HA 0.128 4.449 4.320 0.002 0.000 0.200 280 K C 0.975 177.333 176.600 -0.404 0.000 1.050 280 K CA 0.986 57.050 56.287 -0.370 0.000 0.981 280 K CB 0.339 32.478 32.500 -0.602 0.000 0.795 280 K HN 0.515 nan 8.250 nan 0.000 0.477 281 K N -1.297 118.802 120.400 -0.501 0.000 2.430 281 K HA 0.429 4.750 4.320 0.002 0.000 0.268 281 K C 0.039 176.525 176.600 -0.189 0.000 1.043 281 K CA -0.331 55.773 56.287 -0.305 0.000 0.899 281 K CB 1.878 34.194 32.500 -0.306 0.000 1.472 281 K HN 0.103 nan 8.250 nan 0.000 0.451 282 G N 0.648 109.390 108.800 -0.095 0.000 2.574 282 G HA2 -0.325 3.636 3.960 0.002 0.000 0.295 282 G HA3 -0.325 3.636 3.960 0.002 0.000 0.295 282 G C 0.723 175.637 174.900 0.024 0.000 1.300 282 G CA 0.442 45.546 45.100 0.006 0.000 0.944 282 G HN 0.501 nan 8.290 nan 0.000 0.551 283 L N 0.308 121.602 121.223 0.119 0.000 2.131 283 L HA -0.056 4.285 4.340 0.002 0.000 0.210 283 L C 2.907 179.860 176.870 0.138 0.000 1.092 283 L CA 1.739 56.686 54.840 0.178 0.000 0.759 283 L CB -0.461 41.745 42.059 0.245 0.000 0.903 283 L HN 0.574 nan 8.230 nan 0.000 0.435 284 E N 0.333 120.586 120.200 0.088 0.000 2.160 284 E HA -0.251 4.100 4.350 0.002 0.000 0.195 284 E C 2.007 178.645 176.600 0.063 0.000 0.991 284 E CA 1.183 57.641 56.400 0.095 0.000 0.810 284 E CB 0.053 29.803 29.700 0.084 0.000 0.742 284 E HN 0.493 nan 8.360 nan 0.000 0.466 285 K N 0.472 120.867 120.400 -0.008 0.000 2.121 285 K HA -0.053 4.268 4.320 0.002 0.000 0.203 285 K C 2.273 178.823 176.600 -0.083 0.000 1.041 285 K CA 0.137 56.406 56.287 -0.030 0.000 0.969 285 K CB -0.120 32.331 32.500 -0.082 0.000 0.799 285 K HN -0.029 nan 8.250 nan 0.000 0.456 286 L N 1.037 122.152 121.223 -0.181 0.000 2.051 286 L HA -0.209 4.132 4.340 0.002 0.000 0.214 286 L C 0.898 177.446 176.870 -0.536 0.000 1.076 286 L CA 1.900 56.489 54.840 -0.419 0.000 0.758 286 L CB -0.375 41.346 42.059 -0.563 0.000 0.890 286 L HN 0.307 nan 8.230 nan 0.000 0.433 287 Y N -1.497 118.821 120.300 0.031 0.000 2.720 287 Y HA 0.136 4.687 4.550 0.002 0.000 0.277 287 Y C 1.542 177.484 175.900 0.071 0.000 1.144 287 Y CA -0.058 58.069 58.100 0.046 0.000 1.221 287 Y CB -0.022 38.467 38.460 0.048 0.000 1.163 287 Y HN 0.243 nan 8.280 nan 0.000 0.537 288 D N 1.129 121.628 120.400 0.164 0.000 2.116 288 D HA -0.214 4.427 4.640 0.002 0.000 0.193 288 D C 1.789 178.221 176.300 0.220 0.000 0.998 288 D CA 1.756 55.876 54.000 0.201 0.000 0.836 288 D CB 0.462 41.397 40.800 0.225 0.000 0.951 288 D HN 0.022 nan 8.370 nan 0.000 0.449 289 K N 0.205 120.735 120.400 0.217 0.000 2.113 289 K HA -0.144 4.177 4.320 0.002 0.000 0.208 289 K C 1.968 178.636 176.600 0.113 0.000 1.047 289 K CA 1.086 57.472 56.287 0.164 0.000 0.928 289 K CB -0.177 32.409 32.500 0.144 0.000 0.716 289 K HN 0.056 nan 8.250 nan 0.000 0.446 290 K N 0.233 120.718 120.400 0.142 0.000 2.155 290 K HA 0.096 4.417 4.320 0.002 0.000 0.203 290 K C 1.549 178.203 176.600 0.090 0.000 1.052 290 K CA 0.783 57.132 56.287 0.103 0.000 0.948 290 K CB 0.094 32.659 32.500 0.109 0.000 0.728 290 K HN 0.031 nan 8.250 nan 0.000 0.448 291 L N 0.387 121.682 121.223 0.121 0.000 2.341 291 L HA 0.009 4.350 4.340 0.002 0.000 0.214 291 L C 0.736 177.684 176.870 0.130 0.000 1.115 291 L CA -0.037 54.867 54.840 0.107 0.000 0.820 291 L CB -0.185 41.948 42.059 0.123 0.000 0.944 291 L HN 0.158 nan 8.230 nan 0.000 0.452 292 Q N 0.975 120.865 119.800 0.149 0.000 2.414 292 Q HA -0.005 4.336 4.340 0.002 0.000 0.288 292 Q C -0.445 175.671 176.000 0.193 0.000 1.086 292 Q CA 0.845 56.750 55.803 0.170 0.000 0.943 292 Q CB 0.494 29.247 28.738 0.026 0.000 1.282 292 Q HN 0.505 nan 8.270 nan 0.000 0.438 293 H N -1.895 117.166 119.070 -0.015 0.000 2.977 293 H HA 0.767 5.324 4.556 0.002 0.000 0.350 293 H C -1.020 174.291 175.328 -0.029 0.000 1.238 293 H CA -1.007 55.029 56.048 -0.021 0.000 1.124 293 H CB 1.841 31.601 29.762 -0.004 0.000 1.866 293 H HN 0.413 nan 8.280 nan 0.000 0.550 294 E N 0.871 121.042 120.200 -0.047 0.000 2.304 294 E HA 0.145 4.496 4.350 0.002 0.000 0.277 294 E C -1.341 175.240 176.600 -0.031 0.000 0.898 294 E CA -1.004 55.327 56.400 -0.114 0.000 0.764 294 E CB 2.200 31.840 29.700 -0.100 0.000 1.216 294 E HN 0.552 nan 8.360 nan 0.000 0.419 295 D N 1.292 121.681 120.400 -0.017 0.000 2.382 295 D HA 0.252 4.893 4.640 0.002 0.000 0.240 295 D C 0.404 176.691 176.300 -0.022 0.000 1.146 295 D CA 0.332 54.346 54.000 0.024 0.000 0.897 295 D CB 1.126 41.962 40.800 0.060 0.000 1.197 295 D HN 0.499 nan 8.370 nan 0.000 0.432 296 G N -0.426 108.349 108.800 -0.041 0.000 2.795 296 G HA2 0.710 4.671 3.960 0.002 0.000 0.267 296 G HA3 0.710 4.671 3.960 0.002 0.000 0.267 296 G C -1.260 173.607 174.900 -0.056 0.000 1.362 296 G CA -0.663 44.324 45.100 -0.189 0.000 1.048 296 G HN 0.600 nan 8.290 nan 0.000 0.547 297 Y N -3.216 117.120 120.300 0.060 0.000 2.741 297 Y HA 0.792 5.343 4.550 0.002 0.000 0.339 297 Y C -0.898 175.025 175.900 0.038 0.000 1.226 297 Y CA -1.538 56.600 58.100 0.064 0.000 1.072 297 Y CB 1.544 40.083 38.460 0.130 0.000 1.331 297 Y HN 0.669 nan 8.280 nan 0.000 0.453 298 R N 1.536 122.217 120.500 0.303 0.000 2.548 298 R HA 0.738 5.079 4.340 0.002 0.000 0.280 298 R C -2.471 173.860 176.300 0.052 0.000 1.061 298 R CA -0.830 55.371 56.100 0.168 0.000 0.915 298 R CB 2.600 32.953 30.300 0.088 0.000 1.210 298 R HN 0.704 nan 8.270 nan 0.000 0.442 299 V N 3.620 123.537 119.914 0.005 0.000 2.448 299 V HA 0.543 4.664 4.120 0.002 0.000 0.295 299 V C -0.007 176.073 176.094 -0.024 0.000 1.025 299 V CA -0.409 61.835 62.300 -0.093 0.000 0.859 299 V CB 1.601 33.307 31.823 -0.194 0.000 0.988 299 V HN 1.007 nan 8.190 nan 0.000 0.431 300 T N 2.228 116.776 114.554 -0.009 0.000 2.812 300 T HA 0.729 5.080 4.350 0.002 0.000 0.294 300 T C -0.843 173.857 174.700 0.000 0.000 1.159 300 T CA -0.757 61.343 62.100 -0.000 0.000 1.008 300 T CB 1.798 70.654 68.868 -0.020 0.000 1.289 300 T HN 0.280 nan 8.240 nan 0.000 0.514 301 I N 1.679 122.252 120.570 0.005 0.000 2.339 301 I HA 0.570 4.741 4.170 0.002 0.000 0.290 301 I C -0.756 175.315 176.117 -0.076 0.000 0.994 301 I CA -1.058 60.244 61.300 0.003 0.000 1.191 301 I CB 1.690 39.739 38.000 0.082 0.000 1.343 301 I HN 0.406 nan 8.210 nan 0.000 0.458 302 V N 4.805 124.642 119.914 -0.130 0.000 2.769 302 V HA 0.321 4.442 4.120 0.002 0.000 0.312 302 V C -0.362 175.655 176.094 -0.128 0.000 1.061 302 V CA -0.938 61.234 62.300 -0.212 0.000 0.931 302 V CB 2.272 33.781 31.823 -0.524 0.000 1.010 302 V HN 0.580 nan 8.190 nan 0.000 0.433 303 D N 2.632 122.962 120.400 -0.117 0.000 2.308 303 D HA 0.220 4.861 4.640 0.002 0.000 0.251 303 D C -0.350 175.914 176.300 -0.059 0.000 1.127 303 D CA -0.256 53.697 54.000 -0.079 0.000 0.876 303 D CB 1.257 42.012 40.800 -0.075 0.000 1.176 303 D HN 0.513 nan 8.370 nan 0.000 0.446 307 N N 0.769 119.437 118.700 -0.055 0.000 3.837 307 N HA -0.076 4.665 4.740 0.002 0.000 0.239 307 N C -1.119 174.327 175.510 -0.106 0.000 1.097 307 N CA 0.606 53.607 53.050 -0.082 0.000 0.983 307 N CB -1.040 37.427 38.487 -0.035 0.000 1.240 307 N HN 0.706 nan 8.380 nan 0.000 0.570 308 T N -0.607 113.883 114.554 -0.105 0.000 2.837 308 T HA 0.622 4.973 4.350 0.002 0.000 0.285 308 T C 0.468 175.087 174.700 -0.135 0.000 0.984 308 T CA -0.506 61.532 62.100 -0.104 0.000 1.049 308 T CB 1.728 70.545 68.868 -0.085 0.000 0.947 308 T HN 0.121 nan 8.240 nan 0.000 0.472 309 I N 2.690 123.182 120.570 -0.131 0.000 2.452 309 I HA 0.299 4.470 4.170 0.002 0.000 0.287 309 I C 1.410 177.429 176.117 -0.163 0.000 1.079 309 I CA -0.533 60.682 61.300 -0.140 0.000 1.387 309 I CB 0.813 38.749 38.000 -0.107 0.000 1.404 309 I HN 0.934 nan 8.210 nan 0.000 0.522 310 A N 6.191 128.894 122.820 -0.195 0.000 1.956 310 A HA 0.128 4.449 4.320 0.002 0.000 0.212 310 A C 0.704 177.903 177.584 -0.643 0.000 1.188 310 A CA 0.953 52.775 52.037 -0.358 0.000 0.675 310 A CB 0.139 18.976 19.000 -0.272 0.000 0.845 310 A HN 0.722 nan 8.150 nan 0.000 0.455 311 H N -1.475 117.560 119.070 -0.058 0.000 3.038 311 H HA 0.316 4.873 4.556 0.002 0.000 0.362 311 H C -1.398 173.903 175.328 -0.045 0.000 1.167 311 H CA -0.443 55.576 56.048 -0.048 0.000 1.197 311 H CB 1.284 31.016 29.762 -0.049 0.000 1.840 311 H HN 0.005 nan 8.280 nan 0.000 0.540 312 T N 3.967 118.575 114.554 0.090 0.000 2.781 312 T HA 0.247 4.598 4.350 0.002 0.000 0.305 312 T C 1.788 176.517 174.700 0.048 0.000 1.001 312 T CA -0.415 61.713 62.100 0.046 0.000 0.950 312 T CB 0.481 69.366 68.868 0.028 0.000 0.955 312 T HN 0.340 nan 8.240 nan 0.000 0.471 313 L N 3.164 124.406 121.223 0.032 0.000 2.049 313 L HA 0.354 4.695 4.340 0.002 0.000 0.203 313 L C 0.471 177.358 176.870 0.027 0.000 1.074 313 L CA 1.033 55.879 54.840 0.011 0.000 0.749 313 L CB 0.013 42.065 42.059 -0.012 0.000 0.907 313 L HN 0.504 nan 8.230 nan 0.000 0.439 314 I N -0.611 119.987 120.570 0.046 0.000 2.569 314 I HA 0.267 4.438 4.170 0.002 0.000 0.290 314 I C -0.752 175.448 176.117 0.138 0.000 1.088 314 I CA -0.359 61.000 61.300 0.099 0.000 1.047 314 I CB 2.592 40.676 38.000 0.140 0.000 1.237 314 I HN -0.008 nan 8.210 nan 0.000 0.421 315 E N 6.365 126.639 120.200 0.124 0.000 2.265 315 E HA 0.330 4.681 4.350 0.002 0.000 0.262 315 E C -1.353 175.258 176.600 0.019 0.000 0.889 315 E CA -0.808 55.648 56.400 0.093 0.000 0.789 315 E CB 1.807 31.533 29.700 0.043 0.000 1.221 315 E HN 0.475 nan 8.360 nan 0.000 0.414 316 K N 4.788 125.117 120.400 -0.117 0.000 2.367 316 K HA 0.308 4.629 4.320 0.002 0.000 0.263 316 K C -0.726 175.707 176.600 -0.278 0.000 1.000 316 K CA -0.657 55.434 56.287 -0.327 0.000 0.891 316 K CB 0.852 32.828 32.500 -0.873 0.000 1.117 316 K HN 0.356 nan 8.250 nan 0.000 0.443 317 K N 3.649 123.957 120.400 -0.154 0.000 2.355 317 K HA 0.005 4.326 4.320 0.002 0.000 0.270 317 K C 0.159 176.691 176.600 -0.114 0.000 1.003 317 K CA 0.033 56.258 56.287 -0.103 0.000 0.957 317 K CB 0.636 33.099 32.500 -0.062 0.000 0.939 317 K HN 0.594 nan 8.250 nan 0.000 0.482 318 K N 1.716 122.072 120.400 -0.073 0.000 2.120 318 K HA 0.164 4.485 4.320 0.002 0.000 0.245 318 K C -0.607 175.974 176.600 -0.031 0.000 1.024 318 K CA -0.308 55.950 56.287 -0.049 0.000 0.906 318 K CB 0.585 33.078 32.500 -0.011 0.000 1.051 318 K HN 0.345 nan 8.250 nan 0.000 0.491 319 K N 1.804 122.199 120.400 -0.008 0.000 2.621 319 K HA 0.200 4.521 4.320 0.002 0.000 0.233 319 K C -1.341 175.289 176.600 0.050 0.000 0.972 319 K CA -0.654 55.635 56.287 0.004 0.000 0.988 319 K CB 1.331 33.823 32.500 -0.013 0.000 1.187 319 K HN 0.547 nan 8.250 nan 0.000 0.471 320 D N 1.213 121.634 120.400 0.036 0.000 2.360 320 D HA 0.080 4.721 4.640 0.002 0.000 0.242 320 D C 0.703 177.029 176.300 0.043 0.000 1.184 320 D CA 0.205 54.227 54.000 0.037 0.000 0.930 320 D CB 1.107 41.904 40.800 -0.005 0.000 1.161 320 D HN 0.563 nan 8.370 nan 0.000 0.447 321 G N 0.514 109.331 108.800 0.028 0.000 2.537 321 G HA2 0.198 4.159 3.960 0.002 0.000 0.273 321 G HA3 0.198 4.159 3.960 0.002 0.000 0.273 321 G C 0.084 174.989 174.900 0.008 0.000 1.189 321 G CA -0.455 44.667 45.100 0.037 0.000 0.881 321 G HN 0.140 nan 8.290 nan 0.000 0.535 322 K N 1.103 121.512 120.400 0.016 0.000 2.249 322 K HA 0.187 4.508 4.320 0.002 0.000 0.280 322 K C -0.320 176.279 176.600 -0.002 0.000 1.033 322 K CA -0.420 55.869 56.287 0.003 0.000 0.946 322 K CB 1.313 33.816 32.500 0.004 0.000 1.005 322 K HN 0.440 nan 8.250 nan 0.000 0.469 323 D N 2.035 122.428 120.400 -0.013 0.000 2.341 323 D HA 0.232 4.873 4.640 0.002 0.000 0.245 323 D C 0.278 176.565 176.300 -0.022 0.000 1.106 323 D CA 0.047 54.037 54.000 -0.016 0.000 0.905 323 D CB 0.949 41.736 40.800 -0.021 0.000 1.202 323 D HN 0.279 nan 8.370 nan 0.000 0.426 324 I N 1.342 121.898 120.570 -0.022 0.000 2.436 324 I HA 0.153 4.324 4.170 0.002 0.000 0.289 324 I C -0.006 176.087 176.117 -0.041 0.000 1.010 324 I CA -0.653 60.620 61.300 -0.046 0.000 1.098 324 I CB 1.858 39.823 38.000 -0.059 0.000 1.266 324 I HN 0.064 nan 8.210 nan 0.000 0.434 325 Q N 6.810 126.580 119.800 -0.050 0.000 2.325 325 Q HA 0.565 4.907 4.340 0.002 0.000 0.262 325 Q C -1.266 174.706 176.000 -0.047 0.000 0.968 325 Q CA -0.609 55.170 55.803 -0.040 0.000 0.877 325 Q CB 1.438 30.155 28.738 -0.035 0.000 1.253 325 Q HN 0.601 nan 8.270 nan 0.000 0.448 326 L N 1.534 122.733 121.223 -0.040 0.000 2.472 326 L HA 0.395 4.736 4.340 0.002 0.000 0.256 326 L C 1.574 178.413 176.870 -0.052 0.000 1.111 326 L CA -0.435 54.378 54.840 -0.045 0.000 0.800 326 L CB 0.757 42.792 42.059 -0.040 0.000 1.286 326 L HN 0.762 nan 8.230 nan 0.000 0.479 327 T N -3.285 111.227 114.554 -0.071 0.000 3.065 327 T HA 0.187 4.538 4.350 0.002 0.000 0.252 327 T C 0.905 175.558 174.700 -0.079 0.000 1.099 327 T CA -0.240 61.805 62.100 -0.091 0.000 1.063 327 T CB -0.023 68.750 68.868 -0.159 0.000 0.948 327 T HN 0.137 nan 8.240 nan 0.000 0.506 328 I N 3.262 123.788 120.570 -0.075 0.000 2.880 328 I HA 0.076 4.247 4.170 0.002 0.000 0.296 328 I C 0.274 176.368 176.117 -0.039 0.000 1.220 328 I CA 0.291 61.550 61.300 -0.068 0.000 1.435 328 I CB 0.004 37.958 38.000 -0.076 0.000 1.339 328 I HN 0.302 nan 8.210 nan 0.000 0.583 329 D N 5.106 125.493 120.400 -0.021 0.000 2.460 329 D HA 0.401 5.042 4.640 0.002 0.000 0.232 329 D C 0.843 177.145 176.300 0.003 0.000 1.079 329 D CA -0.399 53.609 54.000 0.013 0.000 0.864 329 D CB 1.566 42.415 40.800 0.082 0.000 1.048 329 D HN 0.593 nan 8.370 nan 0.000 0.523 330 A N 4.942 127.762 122.820 0.000 0.000 1.940 330 A HA -0.300 4.021 4.320 0.002 0.000 0.221 330 A C 1.850 179.436 177.584 0.004 0.000 1.190 330 A CA 2.048 54.085 52.037 -0.001 0.000 0.647 330 A CB -0.428 18.574 19.000 0.005 0.000 0.821 330 A HN 0.711 nan 8.150 nan 0.000 0.457 331 K N -0.765 119.646 120.400 0.018 0.000 2.288 331 K HA 0.074 4.395 4.320 0.002 0.000 0.201 331 K C 1.454 178.035 176.600 -0.031 0.000 1.048 331 K CA 1.256 57.550 56.287 0.011 0.000 0.956 331 K CB -0.321 32.202 32.500 0.038 0.000 0.746 331 K HN 0.300 nan 8.250 nan 0.000 0.461 332 V N 1.211 121.094 119.914 -0.052 0.000 2.725 332 V HA -0.137 3.984 4.120 0.002 0.000 0.247 332 V C 2.459 178.507 176.094 -0.077 0.000 1.058 332 V CA 1.326 63.554 62.300 -0.120 0.000 1.080 332 V CB -0.222 31.506 31.823 -0.159 0.000 0.713 332 V HN 0.253 nan 8.190 nan 0.000 0.465 333 Q N 0.978 120.750 119.800 -0.047 0.000 2.020 333 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 333 Q C 2.204 178.218 176.000 0.023 0.000 0.982 333 Q CA 1.967 57.752 55.803 -0.030 0.000 0.838 333 Q CB -0.249 28.463 28.738 -0.043 0.000 0.899 333 Q HN 0.522 nan 8.270 nan 0.000 0.423 334 K N -0.485 119.931 120.400 0.027 0.000 2.001 334 K HA -0.180 4.141 4.320 0.002 0.000 0.214 334 K C 2.364 179.007 176.600 0.072 0.000 1.050 334 K CA 1.490 57.823 56.287 0.077 0.000 0.934 334 K CB -0.544 31.986 32.500 0.050 0.000 0.718 334 K HN 0.196 nan 8.250 nan 0.000 0.443 335 S N 0.871 116.574 115.700 0.005 0.000 2.365 335 S HA -0.157 4.314 4.470 0.002 0.000 0.225 335 S C 1.953 176.521 174.600 -0.053 0.000 1.039 335 S CA 1.243 59.423 58.200 -0.035 0.000 1.033 335 S CB -0.232 62.922 63.200 -0.076 0.000 0.887 335 S HN 0.223 nan 8.310 nan 0.000 0.447 336 I N -0.064 120.478 120.570 -0.048 0.000 2.252 336 I HA -0.117 4.054 4.170 0.002 0.000 0.245 336 I C 2.272 178.382 176.117 -0.012 0.000 1.102 336 I CA 1.483 62.748 61.300 -0.058 0.000 1.385 336 I CB -0.489 37.477 38.000 -0.057 0.000 1.064 336 I HN 0.410 nan 8.210 nan 0.000 0.414 337 Y N 2.480 122.746 120.300 -0.057 0.000 2.070 337 Y HA -0.329 4.222 4.550 0.002 0.000 0.280 337 Y C 2.427 178.310 175.900 -0.029 0.000 1.148 337 Y CA 1.742 59.822 58.100 -0.034 0.000 1.125 337 Y CB -0.686 37.761 38.460 -0.023 0.000 0.975 337 Y HN 0.185 nan 8.280 nan 0.000 0.492 338 N N 0.816 119.366 118.700 -0.249 0.000 2.132 338 N HA -0.200 4.541 4.740 0.002 0.000 0.191 338 N C 0.374 175.725 175.510 -0.265 0.000 1.015 338 N CA 1.284 54.152 53.050 -0.304 0.000 0.864 338 N CB -0.622 37.805 38.487 -0.101 0.000 1.006 338 N HN 0.458 nan 8.380 nan 0.000 0.430 342 N N 1.272 119.951 118.700 -0.034 0.000 2.184 342 N HA 0.109 4.850 4.740 0.002 0.000 0.206 342 N C -0.885 174.658 175.510 0.055 0.000 1.151 342 N CA 0.131 53.195 53.050 0.022 0.000 0.878 342 N CB 0.682 39.179 38.487 0.017 0.000 1.014 342 N HN 0.264 nan 8.380 nan 0.000 0.512 343 D N 0.196 120.637 120.400 0.069 0.000 2.229 343 D HA 0.056 4.697 4.640 0.002 0.000 0.249 343 D C -0.554 175.816 176.300 0.117 0.000 1.027 343 D CA -0.326 53.743 54.000 0.115 0.000 0.923 343 D CB 1.587 42.493 40.800 0.175 0.000 1.174 343 D HN 0.016 nan 8.370 nan 0.000 0.443 344 Y N 0.951 121.252 120.300 0.001 0.000 2.504 344 Y HA 0.436 4.987 4.550 0.002 0.000 0.351 344 Y C 0.330 176.199 175.900 -0.051 0.000 0.988 344 Y CA 0.157 58.243 58.100 -0.022 0.000 1.239 344 Y CB 0.121 38.563 38.460 -0.029 0.000 1.128 344 Y HN 0.511 nan 8.280 nan 0.000 0.525 345 G N 2.557 111.371 108.800 0.024 0.000 2.317 345 G HA2 0.428 4.389 3.960 0.002 0.000 0.293 345 G HA3 0.428 4.389 3.960 0.002 0.000 0.293 345 G C -1.679 173.168 174.900 -0.088 0.000 1.287 345 G CA -0.452 44.646 45.100 -0.004 0.000 0.850 345 G HN 0.972 nan 8.290 nan 0.000 0.515 346 S N -1.577 114.063 115.700 -0.101 0.000 2.569 346 S HA 0.872 5.343 4.470 0.002 0.000 0.280 346 S C -0.277 174.297 174.600 -0.043 0.000 1.111 346 S CA 0.046 58.224 58.200 -0.037 0.000 0.887 346 S CB 2.035 65.246 63.200 0.019 0.000 1.095 346 S HN 2.181 nan 8.310 nan 0.000 0.476 347 G N 1.341 110.146 108.800 0.008 0.000 2.683 347 G HA2 0.627 4.588 3.960 0.002 0.000 0.299 347 G HA3 0.627 4.588 3.960 0.002 0.000 0.299 347 G C -0.660 174.229 174.900 -0.018 0.000 1.432 347 G CA -0.581 44.509 45.100 -0.016 0.000 0.978 347 G HN 1.137 nan 8.290 nan 0.000 0.513 348 T N -1.031 113.515 114.554 -0.014 0.000 2.900 348 T HA 0.847 5.198 4.350 0.002 0.000 0.295 348 T C -0.342 174.336 174.700 -0.037 0.000 1.044 348 T CA -0.631 61.441 62.100 -0.046 0.000 0.995 348 T CB 2.270 71.123 68.868 -0.025 0.000 1.072 348 T HN 1.423 nan 8.240 nan 0.000 0.473 349 A N 2.438 125.223 122.820 -0.058 0.000 2.435 349 A HA 0.919 5.240 4.320 0.002 0.000 0.304 349 A C -1.141 176.431 177.584 -0.021 0.000 1.064 349 A CA -0.972 51.047 52.037 -0.029 0.000 0.727 349 A CB 1.399 20.374 19.000 -0.043 0.000 1.284 349 A HN 1.135 nan 8.150 nan 0.000 0.415 350 I N 0.185 120.765 120.570 0.017 0.000 2.827 350 I HA 0.371 4.542 4.170 0.002 0.000 0.298 350 I C -1.373 174.798 176.117 0.090 0.000 1.235 350 I CA -0.673 60.644 61.300 0.028 0.000 1.021 350 I CB 2.265 40.264 38.000 -0.002 0.000 1.259 350 I HN 0.930 nan 8.210 nan 0.000 0.427 351 H N 7.786 126.856 119.070 -0.000 0.000 2.820 351 H HA 0.421 4.978 4.556 0.002 0.000 0.278 351 H C -2.196 173.136 175.328 0.007 0.000 1.142 351 H CA -2.046 54.013 56.048 0.018 0.000 1.346 351 H CB 1.121 30.890 29.762 0.013 0.000 1.438 351 H HN 0.235 nan 8.280 nan 0.000 0.473 352 P HA -0.209 nan 4.420 nan 0.000 0.217 352 P C 0.890 178.059 177.300 -0.218 0.000 1.148 352 P CA 1.322 64.296 63.100 -0.211 0.000 0.834 352 P CB 0.387 31.940 31.700 -0.245 0.000 0.783 353 Q N -1.514 118.031 119.800 -0.424 0.000 2.230 353 Q HA -0.043 4.298 4.340 0.002 0.000 0.202 353 Q C 1.763 177.760 176.000 -0.004 0.000 0.963 353 Q CA 1.874 57.550 55.803 -0.212 0.000 0.866 353 Q CB -1.009 27.597 28.738 -0.220 0.000 0.931 353 Q HN 0.388 nan 8.270 nan 0.000 0.452 354 T N -6.345 108.275 114.554 0.109 0.000 2.975 354 T HA 0.449 4.800 4.350 0.002 0.000 0.261 354 T C 1.451 176.314 174.700 0.271 0.000 0.984 354 T CA 0.262 62.496 62.100 0.224 0.000 0.911 354 T CB 0.821 69.874 68.868 0.309 0.000 1.127 354 T HN 0.292 nan 8.240 nan 0.000 0.514 355 G N 1.836 110.745 108.800 0.182 0.000 2.225 355 G HA2 -0.253 3.708 3.960 0.002 0.000 0.254 355 G HA3 -0.253 3.708 3.960 0.002 0.000 0.254 355 G C -0.154 174.760 174.900 0.024 0.000 0.988 355 G CA 0.019 45.231 45.100 0.187 0.000 0.625 355 G HN 0.673 nan 8.290 nan 0.000 0.527 356 E N 0.610 120.756 120.200 -0.090 0.000 2.558 356 E HA 0.310 4.661 4.350 0.002 0.000 0.255 356 E C 0.535 177.044 176.600 -0.152 0.000 0.968 356 E CA 0.021 56.220 56.400 -0.335 0.000 0.939 356 E CB 0.505 30.105 29.700 -0.166 0.000 0.921 356 E HN 0.432 nan 8.360 nan 0.000 0.477 357 L N 4.711 125.820 121.223 -0.190 0.000 2.313 357 L HA 0.063 4.404 4.340 0.002 0.000 0.282 357 L C 1.184 177.996 176.870 -0.096 0.000 1.092 357 L CA -0.154 54.618 54.840 -0.113 0.000 0.831 357 L CB 0.437 42.428 42.059 -0.115 0.000 1.159 357 L HN 0.566 nan 8.230 nan 0.000 0.442 358 L N 3.484 124.674 121.223 -0.055 0.000 2.307 358 L HA 0.298 4.639 4.340 0.002 0.000 0.211 358 L C 0.758 177.587 176.870 -0.070 0.000 1.099 358 L CA 0.296 55.117 54.840 -0.032 0.000 0.816 358 L CB -0.059 42.019 42.059 0.033 0.000 0.952 358 L HN 0.748 nan 8.230 nan 0.000 0.455 359 A N 0.193 122.948 122.820 -0.109 0.000 2.577 359 A HA 0.686 5.007 4.320 0.002 0.000 0.297 359 A C -1.447 176.000 177.584 -0.229 0.000 1.060 359 A CA -0.374 51.576 52.037 -0.145 0.000 0.697 359 A CB 1.112 20.049 19.000 -0.107 0.000 1.281 359 A HN 0.037 nan 8.150 nan 0.000 0.402 360 L N 2.517 123.532 121.223 -0.346 0.000 2.442 360 L HA 0.524 4.865 4.340 0.002 0.000 0.261 360 L C -1.062 175.543 176.870 -0.442 0.000 1.000 360 L CA -0.600 53.826 54.840 -0.691 0.000 0.882 360 L CB 1.666 42.956 42.059 -1.282 0.000 1.207 360 L HN 0.465 nan 8.230 nan 0.000 0.443 361 V N 1.251 121.118 119.914 -0.078 0.000 2.495 361 V HA 0.514 4.635 4.120 0.002 0.000 0.298 361 V C -0.166 176.090 176.094 0.270 0.000 1.031 361 V CA -0.393 61.995 62.300 0.145 0.000 0.871 361 V CB 2.103 33.983 31.823 0.095 0.000 0.988 361 V HN 0.654 nan 8.190 nan 0.000 0.432 362 S N 3.164 118.995 115.700 0.218 0.000 2.519 362 S HA 0.798 5.269 4.470 0.002 0.000 0.309 362 S C -0.288 174.300 174.600 -0.020 0.000 1.100 362 S CA -0.394 57.762 58.200 -0.073 0.000 1.059 362 S CB 1.330 64.135 63.200 -0.659 0.000 1.008 362 S HN 0.998 nan 8.310 nan 0.000 0.478 363 T N 3.006 117.529 114.554 -0.052 0.000 2.893 363 T HA 0.735 5.086 4.350 0.002 0.000 0.291 363 T C -3.164 171.478 174.700 -0.096 0.000 1.028 363 T CA -2.257 59.858 62.100 0.025 0.000 0.995 363 T CB 1.510 70.416 68.868 0.064 0.000 1.051 363 T HN 0.302 nan 8.240 nan 0.000 0.470 364 P HA 0.409 nan 4.420 nan 0.000 0.274 364 P C -0.263 177.164 177.300 0.212 0.000 1.256 364 P CA -0.485 62.681 63.100 0.111 0.000 0.795 364 P CB 0.750 32.506 31.700 0.094 0.000 1.038 365 S N -0.056 115.812 115.700 0.280 0.000 2.748 365 S HA 0.753 5.224 4.470 0.002 0.000 0.299 365 S C -1.339 173.376 174.600 0.191 0.000 1.119 365 S CA -0.429 57.915 58.200 0.240 0.000 0.997 365 S CB 0.130 63.348 63.200 0.030 0.000 1.223 365 S HN 0.445 nan 8.310 nan 0.000 0.541 366 Y N -0.636 119.587 120.300 -0.128 0.000 2.597 366 Y HA 0.608 5.159 4.550 0.002 0.000 0.340 366 Y C -0.945 174.862 175.900 -0.154 0.000 1.097 366 Y CA -1.320 56.718 58.100 -0.103 0.000 1.037 366 Y CB 0.498 38.893 38.460 -0.109 0.000 1.305 366 Y HN 0.477 nan 8.280 nan 0.000 0.463 367 D N 1.302 121.744 120.400 0.070 0.000 2.351 367 D HA 0.160 4.801 4.640 0.002 0.000 0.251 367 D C 0.955 177.222 176.300 -0.054 0.000 1.137 367 D CA -0.030 53.947 54.000 -0.038 0.000 0.879 367 D CB 2.139 43.007 40.800 0.114 0.000 1.181 367 D HN 0.679 nan 8.370 nan 0.000 0.448 368 V N 2.630 122.310 119.914 -0.390 0.000 3.052 368 V HA -0.051 4.070 4.120 0.002 0.000 0.254 368 V C 1.870 177.779 176.094 -0.309 0.000 1.100 368 V CA 0.610 62.658 62.300 -0.420 0.000 1.112 368 V CB -1.356 30.086 31.823 -0.636 0.000 0.738 368 V HN 0.547 nan 8.190 nan 0.000 0.469 369 Y N 1.530 121.761 120.300 -0.115 0.000 2.151 369 Y HA -0.091 4.460 4.550 0.002 0.000 0.284 369 Y C 0.410 176.117 175.900 -0.321 0.000 1.166 369 Y CA 2.165 60.093 58.100 -0.288 0.000 1.163 369 Y CB -1.934 36.452 38.460 -0.123 0.000 0.974 369 Y HN 0.365 nan 8.280 nan 0.000 0.511 370 P HA -0.160 nan 4.420 nan 0.000 0.218 370 P C 0.142 177.364 177.300 -0.131 0.000 1.148 370 P CA 1.243 64.347 63.100 0.007 0.000 0.822 370 P CB -0.083 31.643 31.700 0.045 0.000 0.784 377 N N 1.087 119.772 118.700 -0.024 0.000 2.272 377 N HA -0.058 4.683 4.740 0.002 0.000 0.185 377 N C 1.423 176.966 175.510 0.055 0.000 1.014 377 N CA 1.801 54.870 53.050 0.033 0.000 0.870 377 N CB -0.175 38.319 38.487 0.012 0.000 0.975 377 N HN 0.656 nan 8.380 nan 0.000 0.433 378 E N 0.678 120.888 120.200 0.017 0.000 2.008 378 E HA -0.117 4.235 4.350 0.002 0.000 0.191 378 E C 1.626 178.230 176.600 0.008 0.000 0.986 378 E CA 0.784 57.188 56.400 0.006 0.000 0.807 378 E CB -0.171 29.525 29.700 -0.007 0.000 0.766 378 E HN 0.408 nan 8.360 nan 0.000 0.450 379 E N -0.039 120.163 120.200 0.003 0.000 2.169 379 E HA -0.252 4.099 4.350 0.002 0.000 0.202 379 E C 1.845 178.453 176.600 0.013 0.000 1.016 379 E CA 1.525 57.925 56.400 0.001 0.000 0.817 379 E CB -0.177 29.514 29.700 -0.014 0.000 0.736 379 E HN 0.262 nan 8.360 nan 0.000 0.462 380 Y N 1.279 121.502 120.300 -0.127 0.000 2.231 380 Y HA -0.048 4.503 4.550 0.002 0.000 0.294 380 Y C 1.860 177.707 175.900 -0.088 0.000 1.120 380 Y CA 1.093 59.101 58.100 -0.153 0.000 1.141 380 Y CB -0.044 38.293 38.460 -0.205 0.000 1.022 380 Y HN -0.056 nan 8.280 nan 0.000 0.523 381 N N 1.024 119.684 118.700 -0.066 0.000 2.258 381 N HA -0.224 4.517 4.740 0.002 0.000 0.187 381 N C 1.804 177.217 175.510 -0.162 0.000 1.012 381 N CA 1.417 54.385 53.050 -0.138 0.000 0.870 381 N CB -0.356 38.115 38.487 -0.026 0.000 0.977 381 N HN 0.440 nan 8.380 nan 0.000 0.434 382 K N 0.952 121.284 120.400 -0.113 0.000 2.074 382 K HA -0.091 4.230 4.320 0.002 0.000 0.209 382 K C 2.004 178.534 176.600 -0.116 0.000 1.048 382 K CA 0.928 57.165 56.287 -0.083 0.000 0.926 382 K CB -0.037 32.436 32.500 -0.045 0.000 0.713 382 K HN 0.113 nan 8.250 nan 0.000 0.444 383 L N -0.070 121.037 121.223 -0.193 0.000 2.049 383 L HA -0.106 4.235 4.340 0.002 0.000 0.203 383 L C 2.214 178.934 176.870 -0.250 0.000 1.074 383 L CA 1.458 56.175 54.840 -0.205 0.000 0.749 383 L CB -0.413 41.506 42.059 -0.233 0.000 0.907 383 L HN 0.213 nan 8.230 nan 0.000 0.439 384 T N -1.323 112.990 114.554 -0.401 0.000 3.051 384 T HA -0.109 4.242 4.350 0.002 0.000 0.269 384 T C 1.104 175.711 174.700 -0.156 0.000 1.127 384 T CA 0.857 62.777 62.100 -0.299 0.000 1.107 384 T CB -0.143 68.500 68.868 -0.376 0.000 0.898 384 T HN 0.325 nan 8.240 nan 0.000 0.517 385 E N 0.757 120.878 120.200 -0.132 0.000 2.651 385 E HA 0.099 4.450 4.350 0.002 0.000 0.208 385 E C -0.483 176.090 176.600 -0.046 0.000 0.997 385 E CA -0.236 56.121 56.400 -0.071 0.000 1.020 385 E CB 0.446 30.110 29.700 -0.060 0.000 1.052 385 E HN 0.231 nan 8.360 nan 0.000 0.465 386 D N 1.499 121.870 120.400 -0.047 0.000 2.225 386 D HA 0.025 4.666 4.640 0.002 0.000 0.248 386 D C 0.908 177.216 176.300 0.013 0.000 1.096 386 D CA -0.055 53.935 54.000 -0.016 0.000 0.863 386 D CB 1.405 42.194 40.800 -0.017 0.000 1.156 386 D HN -0.063 nan 8.370 nan 0.000 0.450 387 K N 3.412 123.829 120.400 0.029 0.000 2.113 387 K HA -0.158 4.163 4.320 0.002 0.000 0.208 387 K C 1.151 177.826 176.600 0.126 0.000 1.047 387 K CA 1.008 57.328 56.287 0.055 0.000 0.928 387 K CB 0.239 32.761 32.500 0.036 0.000 0.716 387 K HN 0.229 nan 8.250 nan 0.000 0.446 388 K N 1.013 121.486 120.400 0.122 0.000 2.442 388 K HA -0.070 4.251 4.320 0.002 0.000 0.198 388 K C -0.240 176.405 176.600 0.075 0.000 1.042 388 K CA 0.645 57.040 56.287 0.180 0.000 0.958 388 K CB -0.113 32.444 32.500 0.095 0.000 0.766 388 K HN 0.323 nan 8.250 nan 0.000 0.474 389 E N -0.519 119.707 120.200 0.044 0.000 2.230 389 E HA -0.168 4.183 4.350 0.002 0.000 0.206 389 E C -2.081 174.457 176.600 -0.102 0.000 1.309 389 E CA -0.199 56.181 56.400 -0.035 0.000 0.697 389 E CB -0.959 28.743 29.700 0.004 0.000 1.146 389 E HN 0.199 nan 8.360 nan 0.000 0.363 390 P HA -0.177 nan 4.420 nan 0.000 0.216 390 P C 1.248 178.639 177.300 0.151 0.000 1.150 390 P CA 0.803 63.943 63.100 0.065 0.000 0.837 390 P CB 0.193 31.932 31.700 0.066 0.000 0.786 391 L N -2.205 118.992 121.223 -0.042 0.000 2.376 391 L HA 0.023 4.364 4.340 0.002 0.000 0.219 391 L C 1.098 178.000 176.870 0.053 0.000 1.133 391 L CA 0.459 55.235 54.840 -0.106 0.000 0.816 391 L CB -1.528 40.408 42.059 -0.206 0.000 0.933 391 L HN 0.041 nan 8.230 nan 0.000 0.449 392 L N 0.453 121.665 121.223 -0.018 0.000 2.380 392 L HA 0.171 4.512 4.340 0.002 0.000 0.273 392 L C 0.429 177.138 176.870 -0.270 0.000 1.138 392 L CA 0.249 55.018 54.840 -0.118 0.000 0.832 392 L CB 0.239 42.196 42.059 -0.170 0.000 1.124 392 L HN 0.073 nan 8.230 nan 0.000 0.454 393 N N 3.131 121.635 118.700 -0.327 0.000 2.558 393 N HA 0.100 4.841 4.740 0.002 0.000 0.233 393 N C 0.533 175.683 175.510 -0.600 0.000 1.038 393 N CA -0.086 52.581 53.050 -0.637 0.000 0.934 393 N CB 0.814 38.988 38.487 -0.521 0.000 1.175 393 N HN 0.539 nan 8.380 nan 0.000 0.512 394 K N 1.797 121.852 120.400 -0.574 0.000 2.097 394 K HA -0.087 4.234 4.320 0.002 0.000 0.206 394 K C 1.279 177.779 176.600 -0.168 0.000 1.049 394 K CA 1.419 57.515 56.287 -0.319 0.000 0.933 394 K CB -0.249 32.096 32.500 -0.258 0.000 0.717 394 K HN 0.672 nan 8.250 nan 0.000 0.442 395 F N -0.028 119.870 119.950 -0.087 0.000 2.748 395 F HA 0.059 4.587 4.527 0.002 0.000 0.299 395 F C 1.940 177.844 175.800 0.173 0.000 1.154 395 F CA 0.124 58.147 58.000 0.037 0.000 1.446 395 F CB -0.243 38.780 39.000 0.039 0.000 1.112 395 F HN -0.003 nan 8.300 nan 0.000 0.584 396 Q N 2.119 121.874 119.800 -0.075 0.000 2.349 396 Q HA 0.144 4.485 4.340 0.002 0.000 0.209 396 Q C 1.222 177.089 176.000 -0.223 0.000 0.920 396 Q CA 0.371 56.201 55.803 0.045 0.000 0.901 396 Q CB 0.118 28.738 28.738 -0.198 0.000 1.021 396 Q HN 0.708 nan 8.270 nan 0.000 0.519 397 I N -0.078 120.266 120.570 -0.377 0.000 3.432 397 I HA 0.366 4.537 4.170 0.002 0.000 0.291 397 I C 0.393 176.493 176.117 -0.029 0.000 1.127 397 I CA -0.727 60.306 61.300 -0.444 0.000 0.962 397 I CB 0.767 38.568 38.000 -0.331 0.000 1.550 397 I HN -0.014 nan 8.210 nan 0.000 0.736 398 T N -0.642 113.963 114.554 0.085 0.000 2.927 398 T HA 0.622 4.973 4.350 0.002 0.000 0.281 398 T C -0.150 174.634 174.700 0.141 0.000 0.998 398 T CA -0.470 61.725 62.100 0.158 0.000 1.019 398 T CB 1.768 70.752 68.868 0.192 0.000 1.061 398 T HN 0.960 nan 8.240 nan 0.000 0.518 399 T N -0.547 114.111 114.554 0.174 0.000 2.739 399 T HA 0.480 4.831 4.350 0.002 0.000 0.303 399 T C -0.934 173.893 174.700 0.212 0.000 1.389 399 T CA -0.580 61.631 62.100 0.185 0.000 1.001 399 T CB 1.465 70.456 68.868 0.206 0.000 1.436 399 T HN 0.968 nan 8.240 nan 0.000 0.500 400 S N 1.681 117.509 115.700 0.213 0.000 2.531 400 S HA 0.330 4.801 4.470 0.002 0.000 0.279 400 S C -1.638 173.127 174.600 0.275 0.000 1.305 400 S CA -1.026 57.291 58.200 0.195 0.000 1.058 400 S CB 0.740 64.033 63.200 0.155 0.000 0.899 400 S HN 0.506 nan 8.310 nan 0.000 0.493 401 P HA 0.104 nan 4.420 nan 0.000 0.218 401 P C 1.278 178.465 177.300 -0.187 0.000 1.149 401 P CA 1.342 64.361 63.100 -0.135 0.000 0.817 401 P CB -0.380 31.239 31.700 -0.134 0.000 0.785 402 G N -0.649 108.173 108.800 0.036 0.000 2.596 402 G HA2 -0.354 3.607 3.960 0.002 0.000 0.304 402 G HA3 -0.354 3.607 3.960 0.002 0.000 0.304 402 G C 1.373 176.280 174.900 0.011 0.000 1.189 402 G CA 0.672 45.837 45.100 0.108 0.000 0.986 402 G HN 0.212 nan 8.290 nan 0.000 0.548 403 S N 1.054 116.769 115.700 0.025 0.000 2.496 403 S HA 0.060 4.531 4.470 0.002 0.000 0.224 403 S C 2.496 177.016 174.600 -0.133 0.000 0.996 403 S CA 2.079 60.274 58.200 -0.007 0.000 0.927 403 S CB -0.285 62.954 63.200 0.066 0.000 0.774 403 S HN 1.414 nan 8.310 nan 0.000 0.524 404 T N 0.191 114.553 114.554 -0.320 0.000 2.915 404 T HA -0.133 4.218 4.350 0.002 0.000 0.269 404 T C 1.709 176.333 174.700 -0.126 0.000 1.071 404 T CA 1.237 63.159 62.100 -0.297 0.000 1.132 404 T CB -0.362 68.034 68.868 -0.787 0.000 0.878 404 T HN 0.248 nan 8.240 nan 0.000 0.479 405 Q N 1.786 121.485 119.800 -0.168 0.000 2.234 405 Q HA -0.061 4.280 4.340 0.002 0.000 0.206 405 Q C 2.053 177.964 176.000 -0.148 0.000 0.980 405 Q CA 1.607 57.348 55.803 -0.104 0.000 0.869 405 Q CB -0.442 28.263 28.738 -0.056 0.000 0.912 405 Q HN 0.663 nan 8.270 nan 0.000 0.436 406 K N -0.368 119.855 120.400 -0.295 0.000 2.057 406 K HA -0.105 4.216 4.320 0.002 0.000 0.207 406 K C 1.801 178.048 176.600 -0.589 0.000 1.049 406 K CA 1.275 57.113 56.287 -0.749 0.000 0.931 406 K CB -0.123 31.629 32.500 -1.247 0.000 0.714 406 K HN 0.238 nan 8.250 nan 0.000 0.440 407 I N 1.414 121.772 120.570 -0.354 0.000 2.394 407 I HA -0.211 3.960 4.170 0.002 0.000 0.251 407 I C 2.110 178.070 176.117 -0.262 0.000 1.136 407 I CA 1.336 62.451 61.300 -0.309 0.000 1.425 407 I CB -0.867 36.827 38.000 -0.511 0.000 1.079 407 I HN 0.189 nan 8.210 nan 0.000 0.425 408 L N -0.113 120.978 121.223 -0.221 0.000 2.005 408 L HA -0.174 4.167 4.340 0.002 0.000 0.207 408 L C 2.533 179.357 176.870 -0.077 0.000 1.072 408 L CA 1.551 56.293 54.840 -0.164 0.000 0.744 408 L CB -1.490 40.495 42.059 -0.124 0.000 0.895 408 L HN 0.185 nan 8.230 nan 0.000 0.433 409 T N 0.473 115.036 114.554 0.015 0.000 2.699 409 T HA -0.123 4.228 4.350 0.002 0.000 0.268 409 T C 1.198 176.005 174.700 0.178 0.000 1.036 409 T CA 1.069 63.286 62.100 0.194 0.000 1.147 409 T CB -0.292 68.746 68.868 0.283 0.000 0.862 409 T HN 0.436 nan 8.240 nan 0.000 0.446 413 G N 1.729 110.566 108.800 0.063 0.000 2.403 413 G HA2 -0.066 3.895 3.960 0.002 0.000 0.216 413 G HA3 -0.066 3.895 3.960 0.002 0.000 0.216 413 G C 1.446 176.373 174.900 0.045 0.000 1.154 413 G CA 0.651 45.793 45.100 0.070 0.000 0.784 413 G HN 0.158 nan 8.290 nan 0.000 0.538 414 L N 0.438 121.686 121.223 0.041 0.000 2.017 414 L HA -0.094 4.247 4.340 0.002 0.000 0.208 414 L C 2.675 179.548 176.870 0.005 0.000 1.073 414 L CA 1.420 56.275 54.840 0.024 0.000 0.745 414 L CB -0.401 41.670 42.059 0.019 0.000 0.894 414 L HN 0.241 nan 8.230 nan 0.000 0.432 415 N N 0.104 118.799 118.700 -0.008 0.000 2.166 415 N HA -0.185 4.556 4.740 0.002 0.000 0.186 415 N C 1.475 176.979 175.510 -0.010 0.000 1.019 415 N CA 1.258 54.296 53.050 -0.020 0.000 0.856 415 N CB -0.030 38.434 38.487 -0.039 0.000 0.993 415 N HN 0.213 nan 8.380 nan 0.000 0.426 416 N N 0.570 119.270 118.700 -0.000 0.000 2.398 416 N HA 0.021 4.762 4.740 0.002 0.000 0.188 416 N C -0.207 175.309 175.510 0.010 0.000 1.122 416 N CA 0.268 53.322 53.050 0.007 0.000 0.866 416 N CB 0.251 38.749 38.487 0.019 0.000 0.970 416 N HN 0.300 nan 8.380 nan 0.000 0.462 417 K N -1.342 119.064 120.400 0.010 0.000 3.426 417 K HA -0.180 4.141 4.320 0.002 0.000 0.315 417 K C 0.859 177.465 176.600 0.010 0.000 1.293 417 K CA 1.356 57.648 56.287 0.008 0.000 0.955 417 K CB -2.005 30.497 32.500 0.003 0.000 1.238 417 K HN 0.378 nan 8.250 nan 0.000 0.441 418 T N -1.267 113.298 114.554 0.018 0.000 3.148 418 T HA 0.191 4.542 4.350 0.002 0.000 0.253 418 T C 0.487 175.196 174.700 0.014 0.000 1.134 418 T CA -0.019 62.092 62.100 0.018 0.000 1.051 418 T CB 0.219 69.107 68.868 0.034 0.000 0.959 418 T HN 0.177 nan 8.240 nan 0.000 0.525 419 L N 1.925 123.161 121.223 0.022 0.000 2.472 419 L HA 0.707 5.048 4.340 0.002 0.000 0.260 419 L C -2.075 174.816 176.870 0.036 0.000 0.963 419 L CA -0.321 54.538 54.840 0.031 0.000 0.829 419 L CB 2.258 44.357 42.059 0.067 0.000 1.348 419 L HN 0.506 nan 8.230 nan 0.000 0.408 420 D N 1.249 121.673 120.400 0.039 0.000 2.792 420 D HA 0.177 4.818 4.640 0.002 0.000 0.335 420 D C 0.026 176.347 176.300 0.035 0.000 1.353 420 D CA 0.025 54.045 54.000 0.033 0.000 0.839 420 D CB 0.292 41.098 40.800 0.010 0.000 1.396 420 D HN 0.450 nan 8.370 nan 0.000 0.479 421 D N -0.202 120.209 120.400 0.019 0.000 2.309 421 D HA -0.155 4.486 4.640 0.002 0.000 0.212 421 D C 1.062 177.357 176.300 -0.007 0.000 0.968 421 D CA 1.157 55.161 54.000 0.008 0.000 0.882 421 D CB -0.107 40.693 40.800 -0.001 0.000 0.918 421 D HN 0.448 nan 8.370 nan 0.000 0.503 422 K N -0.238 120.153 120.400 -0.015 0.000 2.314 422 K HA 0.059 4.380 4.320 0.002 0.000 0.198 422 K C 0.549 177.114 176.600 -0.057 0.000 1.045 422 K CA 0.272 56.538 56.287 -0.035 0.000 0.988 422 K CB 0.103 32.581 32.500 -0.037 0.000 0.783 422 K HN 0.090 nan 8.250 nan 0.000 0.484 423 T N 1.612 116.134 114.554 -0.053 0.000 2.788 423 T HA 0.076 4.427 4.350 0.002 0.000 0.333 423 T C 0.235 174.872 174.700 -0.105 0.000 1.090 423 T CA 0.246 62.273 62.100 -0.122 0.000 1.094 423 T CB 0.623 69.447 68.868 -0.073 0.000 0.999 423 T HN 0.376 nan 8.240 nan 0.000 0.549 424 S N -0.082 115.434 115.700 -0.308 0.000 2.744 424 S HA 0.423 4.894 4.470 0.002 0.000 0.284 424 S C -2.093 172.230 174.600 -0.461 0.000 0.979 424 S CA -1.231 56.872 58.200 -0.161 0.000 0.870 424 S CB 0.266 63.422 63.200 -0.075 0.000 1.094 424 S HN 0.636 nan 8.310 nan 0.000 0.458 425 Y N 0.695 121.011 120.300 0.027 0.000 2.524 425 Y HA 0.600 5.151 4.550 0.002 0.000 0.347 425 Y C 0.110 175.969 175.900 -0.069 0.000 1.005 425 Y CA -0.972 57.079 58.100 -0.082 0.000 1.025 425 Y CB 1.738 40.064 38.460 -0.224 0.000 1.275 425 Y HN 0.861 nan 8.280 nan 0.000 0.460 426 K N 4.265 124.717 120.400 0.087 0.000 2.294 426 K HA 0.336 4.657 4.320 0.002 0.000 0.288 426 K C -1.228 175.391 176.600 0.033 0.000 1.072 426 K CA 0.212 56.527 56.287 0.047 0.000 0.960 426 K CB -0.353 32.175 32.500 0.047 0.000 1.043 426 K HN 0.681 nan 8.250 nan 0.000 0.455 427 I N 4.708 125.290 120.570 0.020 0.000 2.371 427 I HA 0.181 4.352 4.170 0.002 0.000 0.282 427 I C -0.902 175.231 176.117 0.026 0.000 1.031 427 I CA -0.849 60.453 61.300 0.004 0.000 1.180 427 I CB 1.249 39.233 38.000 -0.026 0.000 1.336 427 I HN 0.413 nan 8.210 nan 0.000 0.467 428 D N 5.889 126.321 120.400 0.053 0.000 2.408 428 D HA 0.684 5.325 4.640 0.002 0.000 0.243 428 D C 0.397 176.724 176.300 0.046 0.000 1.075 428 D CA 0.183 54.207 54.000 0.040 0.000 0.832 428 D CB 2.155 42.977 40.800 0.036 0.000 1.162 428 D HN 0.820 nan 8.370 nan 0.000 0.515 429 G N 1.636 110.453 108.800 0.027 0.000 2.422 429 G HA2 -0.166 3.795 3.960 0.002 0.000 0.607 429 G HA3 -0.166 3.795 3.960 0.002 0.000 0.607 429 G C 0.038 174.951 174.900 0.022 0.000 1.270 429 G CA -0.731 44.383 45.100 0.023 0.000 0.992 429 G HN 0.375 nan 8.290 nan 0.000 0.499 430 K N -0.088 120.322 120.400 0.017 0.000 2.353 430 K HA 0.386 4.707 4.320 0.002 0.000 0.195 430 K C 1.065 177.679 176.600 0.023 0.000 1.031 430 K CA 0.697 56.993 56.287 0.016 0.000 1.079 430 K CB 1.021 33.525 32.500 0.007 0.000 0.857 430 K HN 0.910 nan 8.250 nan 0.000 0.535 431 G N 0.313 109.132 108.800 0.032 0.000 2.725 431 G HA2 0.511 4.472 3.960 0.002 0.000 0.288 431 G HA3 0.511 4.472 3.960 0.002 0.000 0.288 431 G C -2.271 172.703 174.900 0.123 0.000 1.399 431 G CA -0.568 44.555 45.100 0.038 0.000 0.859 431 G HN 0.184 nan 8.290 nan 0.000 0.479 432 W N 0.077 121.312 121.300 -0.108 0.000 3.275 432 W HA 0.582 5.243 4.660 0.002 0.000 0.306 432 W C -1.408 175.013 176.519 -0.162 0.000 1.259 432 W CA -0.688 56.579 57.345 -0.131 0.000 1.194 432 W CB 1.421 30.799 29.460 -0.136 0.000 1.375 432 W HN 0.834 nan 8.180 nan 0.000 0.564 433 Q N 3.947 122.764 119.800 -1.639 0.000 2.379 433 Q HA 0.352 4.693 4.340 0.002 0.000 0.278 433 Q C 0.088 174.420 176.000 -2.779 0.000 1.068 433 Q CA -0.963 53.742 55.803 -1.830 0.000 0.816 433 Q CB 2.843 31.052 28.738 -0.881 0.000 1.387 433 Q HN 0.611 nan 8.270 nan 0.000 0.413 434 K N 0.676 119.381 120.400 -2.824 0.000 2.020 434 K HA -0.183 4.138 4.320 0.002 0.000 0.212 434 K C -0.202 175.830 176.600 -0.947 0.000 1.050 434 K CA 2.580 57.957 56.287 -1.516 0.000 0.929 434 K CB 0.168 32.114 32.500 -0.924 0.000 0.714 434 K HN 0.891 nan 8.250 nan 0.000 0.443 435 D N -2.834 116.991 120.400 -0.958 0.000 2.738 435 D HA -0.041 4.600 4.640 0.002 0.000 0.308 435 D C 0.154 176.247 176.300 -0.346 0.000 1.311 435 D CA -0.607 53.100 54.000 -0.489 0.000 0.799 435 D CB 0.332 40.975 40.800 -0.260 0.000 1.332 435 D HN -0.029 nan 8.370 nan 0.000 0.441 436 K N -0.133 120.157 120.400 -0.182 0.000 2.207 436 K HA -0.213 4.108 4.320 0.002 0.000 0.208 436 K C 1.366 177.967 176.600 0.003 0.000 1.046 436 K CA 1.970 58.207 56.287 -0.084 0.000 0.929 436 K CB -1.301 31.168 32.500 -0.051 0.000 0.720 436 K HN 0.320 nan 8.250 nan 0.000 0.463 437 S N -0.067 115.657 115.700 0.039 0.000 2.795 437 S HA -0.065 4.406 4.470 0.002 0.000 0.236 437 S C -0.541 174.317 174.600 0.431 0.000 0.973 437 S CA -0.075 58.235 58.200 0.182 0.000 0.982 437 S CB -0.488 62.824 63.200 0.187 0.000 0.786 437 S HN 0.462 nan 8.310 nan 0.000 0.538 438 W N 1.390 122.668 121.300 -0.037 0.000 1.903 438 W HA 0.503 5.164 4.660 0.002 0.000 0.349 438 W C 1.273 177.806 176.519 0.023 0.000 0.814 438 W CA -1.332 56.015 57.345 0.002 0.000 2.728 438 W CB -0.721 28.735 29.460 -0.006 0.000 1.621 438 W HN 0.298 nan 8.180 nan 0.000 0.644 439 G N 1.794 110.708 108.800 0.189 0.000 2.667 439 G HA2 -0.329 3.632 3.960 0.002 0.000 0.379 439 G HA3 -0.329 3.632 3.960 0.002 0.000 0.379 439 G C 1.115 176.088 174.900 0.121 0.000 1.236 439 G CA 1.018 46.189 45.100 0.118 0.000 0.946 439 G HN 0.633 nan 8.290 nan 0.000 0.573 440 G N -1.184 107.690 108.800 0.123 0.000 4.098 440 G HA2 0.472 4.433 3.960 0.002 0.000 0.300 440 G HA3 0.472 4.433 3.960 0.002 0.000 0.300 440 G C -0.481 174.515 174.900 0.160 0.000 1.187 440 G CA 0.386 45.549 45.100 0.105 0.000 0.964 440 G HN 0.765 nan 8.290 nan 0.000 0.559 441 Y N 1.117 121.475 120.300 0.097 0.000 2.341 441 Y HA 0.556 5.107 4.550 0.002 0.000 0.338 441 Y C -0.378 175.652 175.900 0.217 0.000 0.965 441 Y CA -1.303 56.867 58.100 0.117 0.000 1.108 441 Y CB 1.156 39.651 38.460 0.058 0.000 1.180 441 Y HN 0.155 nan 8.280 nan 0.000 0.458 442 N N 2.999 121.286 118.700 -0.688 0.000 2.405 442 N HA 0.508 5.249 4.740 0.002 0.000 0.285 442 N C -1.789 173.379 175.510 -0.570 0.000 1.262 442 N CA -1.110 51.681 53.050 -0.432 0.000 0.773 442 N CB 2.267 40.638 38.487 -0.194 0.000 1.490 442 N HN 0.276 nan 8.380 nan 0.000 0.486 443 V N 1.829 121.684 119.914 -0.097 0.000 2.299 443 V HA 0.106 4.227 4.120 0.002 0.000 0.255 443 V C 0.380 176.463 176.094 -0.018 0.000 1.100 443 V CA -0.465 61.847 62.300 0.021 0.000 0.938 443 V CB -0.507 31.439 31.823 0.206 0.000 1.139 443 V HN 0.732 nan 8.190 nan 0.000 0.490 444 T N 3.670 118.207 114.554 -0.029 0.000 2.930 444 T HA 0.509 4.860 4.350 0.002 0.000 0.306 444 T C 0.020 174.727 174.700 0.013 0.000 1.045 444 T CA -0.649 61.456 62.100 0.007 0.000 1.134 444 T CB 0.742 69.632 68.868 0.036 0.000 0.961 444 T HN 0.821 nan 8.240 nan 0.000 0.545 445 R N 1.287 121.807 120.500 0.033 0.000 2.854 445 R HA 0.550 4.891 4.340 0.002 0.000 0.271 445 R C -0.265 176.120 176.300 0.141 0.000 0.994 445 R CA -1.146 54.992 56.100 0.063 0.000 0.945 445 R CB 0.813 31.128 30.300 0.025 0.000 1.194 445 R HN 0.514 nan 8.270 nan 0.000 0.476 446 Y N 1.378 121.701 120.300 0.038 0.000 2.716 446 Y HA -0.010 4.541 4.550 0.002 0.000 0.230 446 Y C 0.454 176.375 175.900 0.035 0.000 0.969 446 Y CA 1.279 59.410 58.100 0.051 0.000 0.989 446 Y CB -0.157 38.349 38.460 0.078 0.000 1.059 446 Y HN 0.767 nan 8.280 nan 0.000 0.474 447 E N 1.359 121.672 120.200 0.188 0.000 2.562 447 E HA 0.131 4.482 4.350 0.002 0.000 0.241 447 E C -1.004 175.608 176.600 0.019 0.000 1.136 447 E CA -0.074 56.353 56.400 0.045 0.000 0.952 447 E CB -0.223 29.555 29.700 0.130 0.000 0.975 447 E HN 0.263 nan 8.360 nan 0.000 0.494 448 V N 3.193 123.090 119.914 -0.029 0.000 2.439 448 V HA 0.328 4.449 4.120 0.002 0.000 0.271 448 V C 0.012 176.095 176.094 -0.017 0.000 1.040 448 V CA -0.678 61.611 62.300 -0.018 0.000 1.002 448 V CB 0.871 32.676 31.823 -0.030 0.000 1.000 448 V HN 0.350 nan 8.190 nan 0.000 0.477 449 V N 5.818 125.726 119.914 -0.011 0.000 2.555 449 V HA 0.379 4.500 4.120 0.002 0.000 0.283 449 V C -0.540 175.546 176.094 -0.014 0.000 1.020 449 V CA -0.791 61.499 62.300 -0.017 0.000 0.883 449 V CB 1.539 33.348 31.823 -0.023 0.000 1.030 449 V HN 1.034 nan 8.190 nan 0.000 0.448 450 N N 3.374 122.068 118.700 -0.011 0.000 2.509 450 N HA 0.838 5.579 4.740 0.002 0.000 0.287 450 N C 0.299 175.804 175.510 -0.008 0.000 1.121 450 N CA 0.273 53.320 53.050 -0.005 0.000 0.977 450 N CB 2.415 40.903 38.487 0.001 0.000 1.167 450 N HN 1.019 nan 8.380 nan 0.000 0.476 451 G N 0.733 109.531 108.800 -0.003 0.000 2.315 451 G HA2 -0.159 3.802 3.960 0.002 0.000 0.296 451 G HA3 -0.159 3.802 3.960 0.002 0.000 0.296 451 G C -1.294 173.603 174.900 -0.005 0.000 1.289 451 G CA -0.987 44.109 45.100 -0.007 0.000 0.996 451 G HN 0.511 nan 8.290 nan 0.000 0.487 452 N N 1.542 120.234 118.700 -0.014 0.000 2.744 452 N HA 0.262 5.003 4.740 0.002 0.000 0.290 452 N C 0.616 176.111 175.510 -0.026 0.000 1.206 452 N CA -0.060 52.980 53.050 -0.016 0.000 1.119 452 N CB -0.162 38.307 38.487 -0.029 0.000 1.449 452 N HN 0.450 nan 8.380 nan 0.000 0.514 453 I N 1.954 122.520 120.570 -0.006 0.000 2.587 453 I HA -0.012 4.159 4.170 0.002 0.000 0.284 453 I C 0.901 176.979 176.117 -0.066 0.000 1.134 453 I CA -0.181 61.086 61.300 -0.056 0.000 1.410 453 I CB -0.360 37.625 38.000 -0.025 0.000 1.392 453 I HN 0.401 nan 8.210 nan 0.000 0.545 454 D N 5.663 125.934 120.400 -0.215 0.000 2.592 454 D HA 0.172 4.813 4.640 0.002 0.000 0.259 454 D C 0.935 176.837 176.300 -0.662 0.000 1.144 454 D CA -0.757 53.114 54.000 -0.214 0.000 1.080 454 D CB 1.217 41.954 40.800 -0.105 0.000 1.225 454 D HN 0.193 nan 8.370 nan 0.000 0.619 455 L N 0.669 121.660 121.223 -0.386 0.000 1.944 455 L HA -0.169 4.172 4.340 0.002 0.000 0.218 455 L C 2.408 179.104 176.870 -0.290 0.000 1.075 455 L CA 2.284 56.900 54.840 -0.374 0.000 0.767 455 L CB -0.941 41.149 42.059 0.052 0.000 0.890 455 L HN 0.649 nan 8.230 nan 0.000 0.434 456 K N -1.178 119.135 120.400 -0.144 0.000 2.144 456 K HA -0.334 3.987 4.320 0.002 0.000 0.209 456 K C 2.213 178.738 176.600 -0.125 0.000 1.047 456 K CA 2.192 58.423 56.287 -0.092 0.000 0.927 456 K CB -0.190 32.271 32.500 -0.065 0.000 0.716 456 K HN 0.504 nan 8.250 nan 0.000 0.454 457 Q N 0.254 119.932 119.800 -0.203 0.000 2.083 457 Q HA -0.025 4.316 4.340 0.002 0.000 0.198 457 Q C 1.757 177.626 176.000 -0.218 0.000 0.969 457 Q CA 1.895 57.584 55.803 -0.189 0.000 0.838 457 Q CB -0.374 28.242 28.738 -0.202 0.000 0.900 457 Q HN 0.356 nan 8.270 nan 0.000 0.436 458 A N 0.475 123.030 122.820 -0.442 0.000 1.940 458 A HA -0.152 4.169 4.320 0.002 0.000 0.219 458 A C 2.123 179.726 177.584 0.033 0.000 1.176 458 A CA 1.653 53.444 52.037 -0.411 0.000 0.631 458 A CB -0.788 17.492 19.000 -1.200 0.000 0.814 458 A HN 0.504 nan 8.150 nan 0.000 0.446 459 I N -0.984 119.622 120.570 0.059 0.000 2.439 459 I HA -0.172 3.999 4.170 0.002 0.000 0.251 459 I C 2.473 178.636 176.117 0.078 0.000 1.139 459 I CA 1.395 62.783 61.300 0.145 0.000 1.438 459 I CB -0.312 37.749 38.000 0.102 0.000 1.085 459 I HN 0.487 nan 8.210 nan 0.000 0.427 460 E N 1.080 121.293 120.200 0.022 0.000 2.208 460 E HA -0.169 4.182 4.350 0.002 0.000 0.193 460 E C 1.532 178.153 176.600 0.035 0.000 0.988 460 E CA 1.469 57.880 56.400 0.018 0.000 0.828 460 E CB 0.230 29.921 29.700 -0.016 0.000 0.763 460 E HN 0.483 nan 8.360 nan 0.000 0.478 461 S N -0.771 114.957 115.700 0.045 0.000 2.749 461 S HA 0.113 4.584 4.470 0.002 0.000 0.246 461 S C 0.292 174.974 174.600 0.136 0.000 1.023 461 S CA 0.178 58.424 58.200 0.076 0.000 1.012 461 S CB 0.689 63.915 63.200 0.044 0.000 0.942 461 S HN 0.092 nan 8.310 nan 0.000 0.531 462 S N 1.564 117.364 115.700 0.167 0.000 3.405 462 S HA -0.232 4.239 4.470 0.002 0.000 0.373 462 S C -0.353 174.399 174.600 0.254 0.000 0.939 462 S CA 0.729 59.068 58.200 0.231 0.000 1.295 462 S CB -1.977 61.323 63.200 0.165 0.000 0.919 462 S HN 0.834 nan 8.310 nan 0.000 0.535 463 D N 1.534 122.092 120.400 0.265 0.000 2.352 463 D HA 0.372 5.013 4.640 0.002 0.000 0.245 463 D C 1.340 177.766 176.300 0.210 0.000 1.224 463 D CA -0.426 53.670 54.000 0.160 0.000 0.879 463 D CB 0.415 41.231 40.800 0.026 0.000 1.057 463 D HN 0.397 nan 8.370 nan 0.000 0.491 464 N N 3.530 122.265 118.700 0.060 0.000 2.043 464 N HA -0.162 4.579 4.740 0.002 0.000 0.193 464 N C 1.602 176.950 175.510 -0.269 0.000 1.037 464 N CA 1.022 53.926 53.050 -0.242 0.000 0.851 464 N CB -0.146 37.944 38.487 -0.662 0.000 1.027 464 N HN 0.571 nan 8.380 nan 0.000 0.422 465 I N -0.081 120.368 120.570 -0.202 0.000 2.151 465 I HA -0.302 3.869 4.170 0.002 0.000 0.243 465 I C 2.046 177.975 176.117 -0.312 0.000 1.080 465 I CA 1.082 62.252 61.300 -0.218 0.000 1.339 465 I CB -0.378 37.514 38.000 -0.180 0.000 1.039 465 I HN 0.022 nan 8.210 nan 0.000 0.409 466 F N 1.340 121.050 119.950 -0.401 0.000 2.161 466 F HA -0.256 4.272 4.527 0.002 0.000 0.300 466 F C 2.016 177.468 175.800 -0.581 0.000 1.089 466 F CA 1.738 59.415 58.000 -0.537 0.000 1.282 466 F CB -0.320 38.322 39.000 -0.597 0.000 1.010 466 F HN -0.101 nan 8.300 nan 0.000 0.485 467 F N -0.548 119.428 119.950 0.044 0.000 2.512 467 F HA 0.113 4.641 4.527 0.002 0.000 0.296 467 F C 2.382 178.177 175.800 -0.009 0.000 1.110 467 F CA 0.553 58.580 58.000 0.044 0.000 1.446 467 F CB -0.854 38.276 39.000 0.217 0.000 1.092 467 F HN 0.020 nan 8.300 nan 0.000 0.554 468 A N 0.483 123.363 122.820 0.100 0.000 1.898 468 A HA -0.116 4.205 4.320 0.002 0.000 0.216 468 A C 2.338 179.856 177.584 -0.109 0.000 1.181 468 A CA 1.060 53.177 52.037 0.134 0.000 0.620 468 A CB -0.328 18.807 19.000 0.226 0.000 0.819 468 A HN 0.096 nan 8.150 nan 0.000 0.442 469 R N -0.240 119.972 120.500 -0.480 0.000 2.081 469 R HA -0.079 4.262 4.340 0.002 0.000 0.235 469 R C 2.113 178.125 176.300 -0.481 0.000 1.131 469 R CA 1.459 57.084 56.100 -0.792 0.000 0.960 469 R CB -1.416 27.792 30.300 -1.820 0.000 0.856 469 R HN 0.425 nan 8.270 nan 0.000 0.436 470 V N 1.539 121.201 119.914 -0.419 0.000 2.343 470 V HA -0.237 3.884 4.120 0.002 0.000 0.247 470 V C 2.602 178.694 176.094 -0.004 0.000 1.051 470 V CA 1.921 64.126 62.300 -0.158 0.000 1.036 470 V CB -0.957 30.813 31.823 -0.087 0.000 0.654 470 V HN 0.326 nan 8.190 nan 0.000 0.451 471 A N -0.097 122.731 122.820 0.014 0.000 1.858 471 A HA -0.160 4.161 4.320 0.002 0.000 0.216 471 A C 2.226 179.806 177.584 -0.007 0.000 1.190 471 A CA 1.885 53.923 52.037 0.001 0.000 0.617 471 A CB -0.613 18.285 19.000 -0.169 0.000 0.827 471 A HN 0.488 nan 8.150 nan 0.000 0.443 472 L N -0.570 120.649 121.223 -0.005 0.000 2.042 472 L HA -0.223 4.118 4.340 0.002 0.000 0.210 472 L C 2.723 179.623 176.870 0.051 0.000 1.076 472 L CA 1.533 56.402 54.840 0.049 0.000 0.749 472 L CB -0.671 41.450 42.059 0.104 0.000 0.893 472 L HN 0.425 nan 8.230 nan 0.000 0.432 473 E N 0.253 120.470 120.200 0.028 0.000 2.058 473 E HA -0.232 4.119 4.350 0.002 0.000 0.194 473 E C 2.353 178.992 176.600 0.065 0.000 0.997 473 E CA 1.314 57.745 56.400 0.052 0.000 0.801 473 E CB -0.273 29.463 29.700 0.060 0.000 0.746 473 E HN 0.496 nan 8.360 nan 0.000 0.450 474 L N -0.087 121.185 121.223 0.082 0.000 2.083 474 L HA -0.112 4.229 4.340 0.002 0.000 0.209 474 L C 1.259 178.192 176.870 0.106 0.000 1.083 474 L CA 0.969 55.874 54.840 0.108 0.000 0.752 474 L CB -0.539 41.627 42.059 0.177 0.000 0.899 474 L HN 0.219 nan 8.230 nan 0.000 0.433 475 G N -1.898 106.962 108.800 0.100 0.000 2.712 475 G HA2 -0.223 3.738 3.960 0.002 0.000 0.686 475 G HA3 -0.223 3.738 3.960 0.002 0.000 0.686 475 G C 0.421 175.390 174.900 0.115 0.000 1.321 475 G CA -0.299 44.855 45.100 0.089 0.000 0.813 475 G HN 0.013 nan 8.290 nan 0.000 0.599 476 S N 0.301 116.054 115.700 0.088 0.000 2.368 476 S HA -0.213 4.258 4.470 0.002 0.000 0.226 476 S C 2.315 176.997 174.600 0.136 0.000 1.044 476 S CA 2.143 60.404 58.200 0.102 0.000 1.062 476 S CB -0.237 63.001 63.200 0.063 0.000 0.931 476 S HN 0.843 nan 8.310 nan 0.000 0.440 477 K N 1.124 121.581 120.400 0.096 0.000 1.985 477 K HA -0.114 4.207 4.320 0.002 0.000 0.210 477 K C 2.063 178.714 176.600 0.084 0.000 1.047 477 K CA 1.432 57.766 56.287 0.079 0.000 0.932 477 K CB -0.174 32.358 32.500 0.053 0.000 0.716 477 K HN 0.172 nan 8.250 nan 0.000 0.439 478 K N -0.340 120.113 120.400 0.089 0.000 2.160 478 K HA -0.187 4.134 4.320 0.002 0.000 0.206 478 K C 2.001 178.652 176.600 0.085 0.000 1.047 478 K CA 1.588 57.919 56.287 0.073 0.000 0.930 478 K CB -0.243 32.302 32.500 0.076 0.000 0.720 478 K HN 0.172 nan 8.250 nan 0.000 0.450 479 F N 2.258 122.215 119.950 0.012 0.000 2.163 479 F HA -0.119 4.409 4.527 0.002 0.000 0.297 479 F C 1.895 177.697 175.800 0.003 0.000 1.094 479 F CA 1.353 59.359 58.000 0.010 0.000 1.290 479 F CB 0.124 39.136 39.000 0.019 0.000 1.017 479 F HN 0.016 nan 8.300 nan 0.000 0.483 480 E N 0.041 120.297 120.200 0.093 0.000 2.031 480 E HA -0.200 4.151 4.350 0.002 0.000 0.193 480 E C 2.070 178.623 176.600 -0.078 0.000 0.994 480 E CA 1.156 57.563 56.400 0.013 0.000 0.800 480 E CB -0.225 29.517 29.700 0.070 0.000 0.752 480 E HN 0.221 nan 8.360 nan 0.000 0.447 481 K N 0.892 121.263 120.400 -0.048 0.000 2.152 481 K HA -0.048 4.273 4.320 0.002 0.000 0.206 481 K C 1.343 177.875 176.600 -0.114 0.000 1.048 481 K CA 0.791 57.042 56.287 -0.060 0.000 0.933 481 K CB -0.869 31.612 32.500 -0.031 0.000 0.721 481 K HN 0.119 nan 8.250 nan 0.000 0.447 485 K N 2.202 122.526 120.400 -0.127 0.000 2.148 485 K HA 0.081 4.402 4.320 0.002 0.000 0.204 485 K C 1.810 178.291 176.600 -0.198 0.000 1.050 485 K CA 0.921 57.124 56.287 -0.139 0.000 0.942 485 K CB 0.039 32.466 32.500 -0.122 0.000 0.724 485 K HN 0.041 nan 8.250 nan 0.000 0.446 486 L N -0.475 120.622 121.223 -0.210 0.000 2.362 486 L HA -0.011 4.330 4.340 0.002 0.000 0.219 486 L C 1.409 178.072 176.870 -0.344 0.000 1.134 486 L CA 1.021 55.707 54.840 -0.256 0.000 0.807 486 L CB -0.177 41.751 42.059 -0.218 0.000 0.927 486 L HN 0.702 nan 8.230 nan 0.000 0.447 487 G N -0.834 107.806 108.800 -0.267 0.000 2.184 487 G HA2 -0.220 3.741 3.960 0.002 0.000 0.206 487 G HA3 -0.220 3.741 3.960 0.002 0.000 0.206 487 G C 0.193 175.092 174.900 -0.001 0.000 0.995 487 G CA -0.156 44.798 45.100 -0.244 0.000 0.651 487 G HN 0.042 nan 8.290 nan 0.000 0.511 488 V N 1.207 121.099 119.914 -0.037 0.000 2.415 488 V HA 0.529 4.650 4.120 0.002 0.000 0.267 488 V C 1.552 177.671 176.094 0.041 0.000 1.042 488 V CA 1.715 64.029 62.300 0.023 0.000 1.000 488 V CB 0.485 32.293 31.823 -0.024 0.000 1.015 488 V HN 1.782 nan 8.190 nan 0.000 0.478 489 G N 4.038 112.892 108.800 0.089 0.000 2.380 489 G HA2 -0.117 3.844 3.960 0.002 0.000 0.197 489 G HA3 -0.117 3.844 3.960 0.002 0.000 0.197 489 G C 0.125 175.084 174.900 0.099 0.000 1.001 489 G CA 0.044 45.191 45.100 0.078 0.000 0.668 489 G HN 0.729 nan 8.290 nan 0.000 0.483 490 E N 1.035 121.324 120.200 0.148 0.000 2.267 490 E HA 0.574 4.925 4.350 0.002 0.000 0.258 490 E C -1.225 175.474 176.600 0.165 0.000 1.074 490 E CA -0.872 55.624 56.400 0.160 0.000 0.915 490 E CB 1.074 30.898 29.700 0.207 0.000 1.186 490 E HN 0.076 nan 8.360 nan 0.000 0.439 491 D N 1.135 121.597 120.400 0.103 0.000 2.425 491 D HA 0.133 4.774 4.640 0.002 0.000 0.247 491 D C 0.082 176.369 176.300 -0.023 0.000 1.147 491 D CA 0.177 54.206 54.000 0.048 0.000 0.879 491 D CB 0.639 41.444 40.800 0.007 0.000 1.179 491 D HN 0.336 nan 8.370 nan 0.000 0.456 492 I N 4.616 125.161 120.570 -0.042 0.000 2.421 492 I HA 0.028 4.199 4.170 0.002 0.000 0.291 492 I C -1.456 174.467 176.117 -0.324 0.000 1.089 492 I CA -1.370 59.763 61.300 -0.279 0.000 1.354 492 I CB 0.357 38.340 38.000 -0.029 0.000 1.413 492 I HN 0.055 nan 8.210 nan 0.000 0.513 493 P HA 0.033 nan 4.420 nan 0.000 0.235 493 P C -0.079 177.089 177.300 -0.221 0.000 1.720 493 P CA 0.222 63.087 63.100 -0.392 0.000 1.003 493 P CB 0.347 31.726 31.700 -0.534 0.000 1.968 494 S N 1.414 117.088 115.700 -0.044 0.000 2.667 494 S HA 0.419 4.890 4.470 0.002 0.000 0.292 494 S C 0.325 175.017 174.600 0.152 0.000 1.108 494 S CA -0.460 57.819 58.200 0.131 0.000 0.992 494 S CB 0.785 64.215 63.200 0.383 0.000 1.269 494 S HN 0.259 nan 8.310 nan 0.000 0.528 495 D N -0.408 120.144 120.400 0.252 0.000 2.599 495 D HA 0.214 4.855 4.640 0.002 0.000 0.249 495 D C -0.700 175.788 176.300 0.315 0.000 1.313 495 D CA -0.107 54.045 54.000 0.254 0.000 0.815 495 D CB -0.248 40.708 40.800 0.260 0.000 1.077 495 D HN 0.322 nan 8.370 nan 0.000 0.492 496 Y N 0.786 121.119 120.300 0.055 0.000 2.544 496 Y HA 0.450 5.001 4.550 0.002 0.000 0.342 496 Y C -2.787 172.953 175.900 -0.267 0.000 1.062 496 Y CA -2.082 55.926 58.100 -0.153 0.000 1.023 496 Y CB 2.600 40.881 38.460 -0.299 0.000 1.308 496 Y HN -0.249 nan 8.280 nan 0.000 0.457 497 P HA 0.205 nan 4.420 nan 0.000 0.241 497 P C -1.179 176.004 177.300 -0.195 0.000 1.780 497 P CA 0.322 63.195 63.100 -0.378 0.000 1.111 497 P CB -0.660 30.834 31.700 -0.343 0.000 1.852 498 F N 1.941 122.040 119.950 0.249 0.000 2.389 498 F HA 0.223 4.751 4.527 0.002 0.000 0.337 498 F C 1.248 177.274 175.800 0.377 0.000 1.112 498 F CA -0.419 57.786 58.000 0.342 0.000 1.192 498 F CB 0.336 39.520 39.000 0.306 0.000 1.185 498 F HN 0.203 nan 8.300 nan 0.000 0.552 499 Y N 2.082 122.540 120.300 0.262 0.000 2.442 499 Y HA 0.089 4.640 4.550 0.002 0.000 0.330 499 Y C 0.598 176.597 175.900 0.166 0.000 1.129 499 Y CA -1.155 57.038 58.100 0.154 0.000 1.365 499 Y CB -0.242 38.288 38.460 0.115 0.000 1.233 499 Y HN 0.448 nan 8.280 nan 0.000 0.529 500 N N 1.344 120.187 118.700 0.238 0.000 2.482 500 N HA 0.311 5.052 4.740 0.002 0.000 0.260 500 N C 0.150 175.763 175.510 0.171 0.000 1.236 500 N CA -0.183 52.977 53.050 0.182 0.000 0.938 500 N CB 0.863 39.419 38.487 0.114 0.000 1.128 500 N HN 0.721 nan 8.380 nan 0.000 0.448 501 A N 0.924 123.836 122.820 0.154 0.000 2.346 501 A HA 0.244 4.565 4.320 0.002 0.000 0.255 501 A C -0.077 177.566 177.584 0.099 0.000 1.113 501 A CA -0.104 52.011 52.037 0.129 0.000 0.798 501 A CB 0.031 19.099 19.000 0.112 0.000 1.073 501 A HN 0.734 nan 8.150 nan 0.000 0.502 502 Q N -0.151 119.702 119.800 0.088 0.000 2.414 502 Q HA 0.596 4.937 4.340 0.002 0.000 0.256 502 Q C -1.528 174.510 176.000 0.063 0.000 0.974 502 Q CA -0.156 55.688 55.803 0.069 0.000 0.723 502 Q CB 0.583 29.362 28.738 0.068 0.000 1.281 502 Q HN 0.499 nan 8.270 nan 0.000 0.470 503 I N 1.838 122.442 120.570 0.057 0.000 2.294 503 I HA 0.267 4.438 4.170 0.002 0.000 0.295 503 I C -0.025 176.127 176.117 0.059 0.000 1.098 503 I CA -0.591 60.745 61.300 0.061 0.000 1.277 503 I CB 0.886 38.914 38.000 0.048 0.000 1.434 503 I HN 0.880 nan 8.210 nan 0.000 0.498 504 S N 5.600 121.335 115.700 0.058 0.000 3.394 504 S HA -0.183 4.288 4.470 0.002 0.000 0.490 504 S C 1.306 175.925 174.600 0.031 0.000 0.702 504 S CA 0.257 58.482 58.200 0.041 0.000 1.358 504 S CB -0.515 62.712 63.200 0.046 0.000 1.128 504 S HN 0.859 nan 8.310 nan 0.000 0.775 505 N N 3.500 122.215 118.700 0.025 0.000 2.242 505 N HA -0.217 4.524 4.740 0.002 0.000 0.193 505 N C 1.292 176.812 175.510 0.016 0.000 1.000 505 N CA 2.099 55.162 53.050 0.021 0.000 0.885 505 N CB -0.205 38.291 38.487 0.016 0.000 0.988 505 N HN 0.917 nan 8.380 nan 0.000 0.444 506 K N 0.349 120.757 120.400 0.013 0.000 2.639 506 K HA 0.008 4.329 4.320 0.002 0.000 0.242 506 K C -0.533 176.076 176.600 0.014 0.000 1.386 506 K CA 0.033 56.325 56.287 0.009 0.000 0.780 506 K CB 0.480 32.980 32.500 -0.000 0.000 1.790 506 K HN 0.220 nan 8.250 nan 0.000 0.369 507 N N -0.725 117.980 118.700 0.010 0.000 2.525 507 N HA 0.244 4.985 4.740 0.002 0.000 0.270 507 N C -0.716 174.803 175.510 0.014 0.000 1.321 507 N CA -0.772 52.288 53.050 0.017 0.000 0.797 507 N CB 1.458 39.951 38.487 0.010 0.000 1.529 507 N HN 0.218 nan 8.380 nan 0.000 0.491 508 L N -0.363 120.881 121.223 0.034 0.000 2.818 508 L HA 0.358 4.699 4.340 0.002 0.000 0.243 508 L C 0.023 176.899 176.870 0.010 0.000 1.185 508 L CA -0.107 54.750 54.840 0.028 0.000 0.988 508 L CB 0.043 42.168 42.059 0.111 0.000 1.292 508 L HN 0.590 nan 8.230 nan 0.000 0.519 509 D N 0.694 121.099 120.400 0.008 0.000 2.323 509 D HA 0.004 4.645 4.640 0.002 0.000 0.239 509 D C 0.256 176.547 176.300 -0.015 0.000 1.129 509 D CA 0.404 54.407 54.000 0.006 0.000 0.865 509 D CB 0.107 40.913 40.800 0.011 0.000 0.913 509 D HN 0.211 nan 8.370 nan 0.000 0.517 510 N N 1.132 119.808 118.700 -0.041 0.000 2.372 510 N HA 0.035 4.776 4.740 0.002 0.000 0.291 510 N C 0.817 176.273 175.510 -0.090 0.000 1.024 510 N CA -0.203 52.803 53.050 -0.074 0.000 0.873 510 N CB 1.863 40.288 38.487 -0.104 0.000 1.206 510 N HN -0.123 nan 8.380 nan 0.000 0.486 511 E N 2.857 123.006 120.200 -0.085 0.000 2.038 511 E HA -0.162 4.189 4.350 0.002 0.000 0.195 511 E C 1.625 178.111 176.600 -0.191 0.000 1.000 511 E CA 1.172 57.541 56.400 -0.051 0.000 0.803 511 E CB 0.172 29.910 29.700 0.063 0.000 0.750 511 E HN 0.617 nan 8.360 nan 0.000 0.448 512 I N 1.333 121.629 120.570 -0.456 0.000 2.127 512 I HA -0.276 3.896 4.170 0.002 0.000 0.241 512 I C 2.533 178.476 176.117 -0.290 0.000 1.075 512 I CA 1.097 62.038 61.300 -0.598 0.000 1.334 512 I CB -1.112 36.464 38.000 -0.707 0.000 1.040 512 I HN 0.213 nan 8.210 nan 0.000 0.405 513 L N 0.315 121.392 121.223 -0.243 0.000 1.978 513 L HA -0.268 4.073 4.340 0.002 0.000 0.218 513 L C 2.695 179.467 176.870 -0.163 0.000 1.075 513 L CA 1.855 56.589 54.840 -0.176 0.000 0.767 513 L CB -1.172 40.804 42.059 -0.139 0.000 0.890 513 L HN 0.294 nan 8.230 nan 0.000 0.434 514 L N -0.563 120.565 121.223 -0.157 0.000 1.990 514 L HA -0.287 4.054 4.340 0.002 0.000 0.213 514 L C 2.685 179.435 176.870 -0.200 0.000 1.072 514 L CA 2.002 56.708 54.840 -0.225 0.000 0.755 514 L CB -0.420 41.557 42.059 -0.136 0.000 0.889 514 L HN 0.317 nan 8.230 nan 0.000 0.432 515 A N -0.316 122.491 122.820 -0.022 0.000 1.873 515 A HA -0.288 4.033 4.320 0.002 0.000 0.218 515 A C 1.883 179.577 177.584 0.182 0.000 1.193 515 A CA 2.184 54.318 52.037 0.162 0.000 0.629 515 A CB -0.789 18.450 19.000 0.398 0.000 0.826 515 A HN 0.546 nan 8.150 nan 0.000 0.447 516 D N -0.174 120.264 120.400 0.064 0.000 2.117 516 D HA -0.073 4.568 4.640 0.002 0.000 0.197 516 D C 2.221 178.258 176.300 -0.437 0.000 0.987 516 D CA 1.592 55.494 54.000 -0.163 0.000 0.829 516 D CB -0.393 40.339 40.800 -0.113 0.000 0.961 516 D HN 0.388 nan 8.370 nan 0.000 0.460 517 S N 0.154 115.697 115.700 -0.263 0.000 2.442 517 S HA -0.065 4.406 4.470 0.002 0.000 0.236 517 S C 2.030 176.512 174.600 -0.196 0.000 1.007 517 S CA 0.851 58.916 58.200 -0.225 0.000 0.965 517 S CB -0.317 62.764 63.200 -0.198 0.000 0.773 517 S HN 0.391 nan 8.310 nan 0.000 0.504 518 G N 0.789 109.476 108.800 -0.189 0.000 2.448 518 G HA2 -0.171 3.790 3.960 0.002 0.000 0.219 518 G HA3 -0.171 3.790 3.960 0.002 0.000 0.219 518 G C 0.900 175.936 174.900 0.225 0.000 1.127 518 G CA 0.877 45.986 45.100 0.016 0.000 0.766 518 G HN 0.777 nan 8.290 nan 0.000 0.552 519 Y N -3.159 117.204 120.300 0.105 0.000 2.707 519 Y HA 0.497 5.048 4.550 0.002 0.000 0.249 519 Y C 1.155 177.091 175.900 0.060 0.000 1.166 519 Y CA -0.669 57.493 58.100 0.104 0.000 1.184 519 Y CB 0.087 38.670 38.460 0.205 0.000 1.240 519 Y HN 0.200 nan 8.280 nan 0.000 0.547 520 G N 1.163 109.823 108.800 -0.234 0.000 2.130 520 G HA2 -0.298 3.663 3.960 0.002 0.000 0.216 520 G HA3 -0.298 3.663 3.960 0.002 0.000 0.216 520 G C 0.226 175.000 174.900 -0.209 0.000 0.999 520 G CA 0.366 45.373 45.100 -0.155 0.000 0.686 520 G HN 0.377 nan 8.290 nan 0.000 0.515 521 Q N 0.026 119.557 119.800 -0.449 0.000 2.157 521 Q HA 0.505 4.846 4.340 0.002 0.000 0.229 521 Q C 1.464 177.347 176.000 -0.195 0.000 0.827 521 Q CA 0.887 56.522 55.803 -0.280 0.000 1.055 521 Q CB 0.223 28.769 28.738 -0.319 0.000 1.157 521 Q HN 0.698 nan 8.270 nan 0.000 0.482 522 G N -0.308 108.386 108.800 -0.176 0.000 2.630 522 G HA2 0.158 4.119 3.960 0.002 0.000 0.223 522 G HA3 0.158 4.119 3.960 0.002 0.000 0.223 522 G C -0.020 174.847 174.900 -0.055 0.000 1.434 522 G CA -0.357 44.674 45.100 -0.114 0.000 1.057 522 G HN 0.295 nan 8.290 nan 0.000 0.570 523 E N -0.672 119.510 120.200 -0.030 0.000 2.499 523 E HA 0.217 4.568 4.350 0.002 0.000 0.199 523 E C -0.039 176.575 176.600 0.023 0.000 1.016 523 E CA -0.205 56.193 56.400 -0.003 0.000 0.933 523 E CB 0.468 30.163 29.700 -0.008 0.000 1.050 523 E HN 0.255 nan 8.360 nan 0.000 0.462 524 I N 2.188 122.777 120.570 0.031 0.000 2.441 524 I HA 0.127 4.298 4.170 0.002 0.000 0.287 524 I C -0.062 176.093 176.117 0.063 0.000 1.049 524 I CA -0.018 61.315 61.300 0.055 0.000 1.381 524 I CB 0.576 38.619 38.000 0.072 0.000 1.409 524 I HN -0.081 nan 8.210 nan 0.000 0.523 525 L N 7.719 128.988 121.223 0.077 0.000 2.346 525 L HA 0.653 4.994 4.340 0.002 0.000 0.276 525 L C -0.551 176.386 176.870 0.111 0.000 1.006 525 L CA -0.620 54.279 54.840 0.099 0.000 0.817 525 L CB 2.004 44.126 42.059 0.106 0.000 1.272 525 L HN 0.506 nan 8.230 nan 0.000 0.421 526 I N 2.289 122.935 120.570 0.127 0.000 2.722 526 I HA 0.249 4.421 4.170 0.002 0.000 0.295 526 I C -0.320 175.897 176.117 0.166 0.000 1.161 526 I CA -0.657 60.720 61.300 0.129 0.000 1.032 526 I CB 2.410 40.459 38.000 0.082 0.000 1.244 526 I HN 0.609 nan 8.210 nan 0.000 0.421 527 N N 6.227 125.032 118.700 0.176 0.000 2.492 527 N HA 0.112 4.853 4.740 0.002 0.000 0.262 527 N C -2.009 173.605 175.510 0.174 0.000 1.202 527 N CA -0.971 52.196 53.050 0.193 0.000 0.926 527 N CB 1.770 40.392 38.487 0.225 0.000 1.078 527 N HN 0.254 nan 8.380 nan 0.000 0.454 528 P HA -0.160 nan 4.420 nan 0.000 0.216 528 P C 1.416 178.790 177.300 0.123 0.000 1.154 528 P CA 0.969 64.245 63.100 0.293 0.000 0.865 528 P CB 0.293 32.173 31.700 0.299 0.000 0.789 529 V N -0.553 119.356 119.914 -0.008 0.000 2.515 529 V HA -0.236 3.885 4.120 0.002 0.000 0.250 529 V C 2.661 178.683 176.094 -0.119 0.000 1.058 529 V CA 1.834 64.026 62.300 -0.180 0.000 1.064 529 V CB -1.178 30.270 31.823 -0.624 0.000 0.675 529 V HN 0.184 nan 8.190 nan 0.000 0.461 530 Q N -0.011 119.757 119.800 -0.052 0.000 2.119 530 Q HA -0.157 4.184 4.340 0.002 0.000 0.201 530 Q C 2.173 178.209 176.000 0.061 0.000 0.972 530 Q CA 1.852 57.693 55.803 0.063 0.000 0.847 530 Q CB -0.152 28.664 28.738 0.130 0.000 0.903 530 Q HN 0.635 nan 8.270 nan 0.000 0.433 531 I N 0.529 121.115 120.570 0.026 0.000 2.179 531 I HA -0.287 3.884 4.170 0.002 0.000 0.242 531 I C 2.365 178.490 176.117 0.013 0.000 1.088 531 I CA 0.902 62.195 61.300 -0.013 0.000 1.357 531 I CB -0.302 37.590 38.000 -0.180 0.000 1.051 531 I HN 0.348 nan 8.210 nan 0.000 0.409 532 L N -0.005 121.200 121.223 -0.031 0.000 2.191 532 L HA -0.198 4.143 4.340 0.002 0.000 0.212 532 L C 2.585 179.476 176.870 0.035 0.000 1.103 532 L CA 1.242 56.063 54.840 -0.031 0.000 0.769 532 L CB -0.109 41.934 42.059 -0.026 0.000 0.908 532 L HN 0.228 nan 8.230 nan 0.000 0.438 533 S N -0.053 115.675 115.700 0.048 0.000 2.368 533 S HA -0.104 4.367 4.470 0.002 0.000 0.224 533 S C 1.823 176.456 174.600 0.055 0.000 1.029 533 S CA 1.041 59.288 58.200 0.078 0.000 0.988 533 S CB -0.077 63.224 63.200 0.169 0.000 0.838 533 S HN 0.337 nan 8.310 nan 0.000 0.462 534 I N -0.013 120.585 120.570 0.046 0.000 2.142 534 I HA -0.197 3.974 4.170 0.002 0.000 0.240 534 I C 1.927 178.041 176.117 -0.005 0.000 1.078 534 I CA 1.333 62.618 61.300 -0.025 0.000 1.343 534 I CB -0.411 37.563 38.000 -0.043 0.000 1.046 534 I HN 0.263 nan 8.210 nan 0.000 0.405 535 Y N 1.122 121.361 120.300 -0.102 0.000 2.256 535 Y HA -0.280 4.271 4.550 0.002 0.000 0.288 535 Y C 2.990 178.818 175.900 -0.119 0.000 1.155 535 Y CA 1.603 59.644 58.100 -0.098 0.000 1.203 535 Y CB -0.813 37.594 38.460 -0.087 0.000 0.980 535 Y HN 0.290 nan 8.280 nan 0.000 0.530 536 S N -0.329 115.394 115.700 0.038 0.000 2.469 536 S HA -0.200 4.271 4.470 0.002 0.000 0.238 536 S C 2.205 176.750 174.600 -0.092 0.000 0.998 536 S CA 0.693 58.852 58.200 -0.067 0.000 0.957 536 S CB -0.678 62.496 63.200 -0.044 0.000 0.764 536 S HN 0.365 nan 8.310 nan 0.000 0.514 537 A N 2.230 125.006 122.820 -0.073 0.000 1.978 537 A HA 0.075 4.396 4.320 0.002 0.000 0.220 537 A C 2.229 179.764 177.584 -0.083 0.000 1.170 537 A CA 1.427 53.415 52.037 -0.081 0.000 0.636 537 A CB -0.897 18.044 19.000 -0.100 0.000 0.810 537 A HN 0.597 nan 8.150 nan 0.000 0.448 538 L N -0.736 120.434 121.223 -0.088 0.000 2.137 538 L HA -0.173 4.168 4.340 0.002 0.000 0.213 538 L C 1.114 177.953 176.870 -0.052 0.000 1.085 538 L CA 1.242 56.050 54.840 -0.054 0.000 0.760 538 L CB -0.364 41.690 42.059 -0.007 0.000 0.893 538 L HN 0.336 nan 8.230 nan 0.000 0.434 539 E N -0.614 119.511 120.200 -0.124 0.000 2.989 539 E HA 0.150 4.501 4.350 0.002 0.000 0.207 539 E C -0.299 176.240 176.600 -0.101 0.000 0.989 539 E CA 0.088 56.423 56.400 -0.109 0.000 1.186 539 E CB 0.170 29.751 29.700 -0.200 0.000 1.141 539 E HN 0.393 nan 8.360 nan 0.000 0.454 540 N N 1.739 120.393 118.700 -0.076 0.000 2.547 540 N HA 0.004 4.745 4.740 0.002 0.000 0.285 540 N C -0.578 174.909 175.510 -0.039 0.000 1.600 540 N CA -0.066 52.948 53.050 -0.060 0.000 0.872 540 N CB 0.070 38.521 38.487 -0.059 0.000 1.412 540 N HN -0.075 nan 8.380 nan 0.000 0.489 541 N N 0.822 119.503 118.700 -0.032 0.000 2.721 541 N HA -0.199 4.542 4.740 0.002 0.000 0.249 541 N C 0.862 176.354 175.510 -0.031 0.000 1.072 541 N CA 1.464 54.500 53.050 -0.023 0.000 0.710 541 N CB -1.543 36.935 38.487 -0.015 0.000 0.993 541 N HN 0.755 nan 8.380 nan 0.000 0.547 542 G N -1.410 107.365 108.800 -0.042 0.000 2.189 542 G HA2 -0.346 3.615 3.960 0.002 0.000 0.267 542 G HA3 -0.346 3.615 3.960 0.002 0.000 0.267 542 G C 0.040 174.901 174.900 -0.064 0.000 0.975 542 G CA 0.531 45.598 45.100 -0.055 0.000 0.644 542 G HN 0.540 nan 8.290 nan 0.000 0.537 543 N N -0.084 118.585 118.700 -0.053 0.000 2.456 543 N HA 0.603 5.344 4.740 0.002 0.000 0.296 543 N C -0.027 175.454 175.510 -0.048 0.000 1.102 543 N CA -0.396 52.624 53.050 -0.050 0.000 0.924 543 N CB 1.300 39.774 38.487 -0.022 0.000 1.186 543 N HN 0.191 nan 8.380 nan 0.000 0.492 544 I N 2.053 122.588 120.570 -0.060 0.000 2.330 544 I HA 0.177 4.348 4.170 0.002 0.000 0.286 544 I C 0.058 176.247 176.117 0.119 0.000 1.025 544 I CA -0.610 60.677 61.300 -0.023 0.000 1.197 544 I CB 0.636 38.531 38.000 -0.175 0.000 1.358 544 I HN 0.247 nan 8.210 nan 0.000 0.467 545 N N 3.746 122.533 118.700 0.146 0.000 2.424 545 N HA 0.384 5.125 4.740 0.002 0.000 0.257 545 N C -0.047 175.649 175.510 0.310 0.000 1.250 545 N CA -0.203 52.966 53.050 0.198 0.000 0.946 545 N CB 0.988 39.565 38.487 0.148 0.000 1.175 545 N HN 0.669 nan 8.380 nan 0.000 0.477 546 A N 2.138 125.108 122.820 0.251 0.000 2.395 546 A HA 0.264 4.585 4.320 0.002 0.000 0.286 546 A C -2.115 175.613 177.584 0.240 0.000 1.193 546 A CA -1.123 51.012 52.037 0.163 0.000 0.852 546 A CB -0.401 18.581 19.000 -0.031 0.000 1.118 546 A HN 0.486 nan 8.150 nan 0.000 0.524 547 P HA 0.175 nan 4.420 nan 0.000 0.268 547 P C -0.837 176.647 177.300 0.306 0.000 1.205 547 P CA 0.728 63.944 63.100 0.193 0.000 0.771 547 P CB 0.588 32.303 31.700 0.025 0.000 0.858 548 H N 2.002 121.128 119.070 0.094 0.000 3.037 548 H HA 0.256 4.813 4.556 0.002 0.000 0.336 548 H C -0.426 174.962 175.328 0.100 0.000 1.323 548 H CA -0.942 55.183 56.048 0.128 0.000 1.159 548 H CB 0.492 30.305 29.762 0.084 0.000 1.882 548 H HN 0.202 nan 8.280 nan 0.000 0.535 549 L N -0.753 120.542 121.223 0.120 0.000 2.817 549 L HA 0.446 4.787 4.340 0.002 0.000 0.248 549 L C -0.089 176.785 176.870 0.006 0.000 1.133 549 L CA -0.010 54.829 54.840 -0.002 0.000 0.935 549 L CB -0.142 41.917 42.059 0.001 0.000 1.266 549 L HN 0.339 nan 8.230 nan 0.000 0.535 550 L N 1.492 122.758 121.223 0.072 0.000 2.289 550 L HA 0.379 4.720 4.340 0.002 0.000 0.285 550 L C 1.410 178.320 176.870 0.065 0.000 1.049 550 L CA -0.572 54.271 54.840 0.005 0.000 0.804 550 L CB 1.733 43.748 42.059 -0.073 0.000 1.195 550 L HN 0.048 nan 8.230 nan 0.000 0.428 551 K N 1.559 121.963 120.400 0.008 0.000 2.147 551 K HA -0.192 4.129 4.320 0.002 0.000 0.205 551 K C 1.279 177.903 176.600 0.039 0.000 1.049 551 K CA 1.560 57.862 56.287 0.026 0.000 0.936 551 K CB -0.010 32.483 32.500 -0.011 0.000 0.722 551 K HN 0.527 nan 8.250 nan 0.000 0.446 552 D N 0.077 120.479 120.400 0.003 0.000 2.219 552 D HA -0.059 4.582 4.640 0.002 0.000 0.205 552 D C -0.274 176.029 176.300 0.004 0.000 0.970 552 D CA 0.752 54.746 54.000 -0.009 0.000 0.851 552 D CB -0.054 40.719 40.800 -0.045 0.000 0.943 552 D HN 0.224 nan 8.370 nan 0.000 0.488 553 T N 2.217 116.791 114.554 0.034 0.000 2.834 553 T HA 0.050 4.401 4.350 0.002 0.000 0.298 553 T C 0.416 175.068 174.700 -0.079 0.000 0.966 553 T CA -0.340 61.753 62.100 -0.011 0.000 1.141 553 T CB 1.108 69.991 68.868 0.025 0.000 0.905 553 T HN 0.118 nan 8.240 nan 0.000 0.535 554 K N 3.657 123.993 120.400 -0.107 0.000 2.298 554 K HA 0.139 4.460 4.320 0.002 0.000 0.280 554 K C -0.305 176.177 176.600 -0.196 0.000 1.032 554 K CA -0.693 55.535 56.287 -0.098 0.000 0.958 554 K CB 0.487 32.954 32.500 -0.055 0.000 0.978 554 K HN 0.331 nan 8.250 nan 0.000 0.472 555 N N 3.255 121.893 118.700 -0.104 0.000 2.492 555 N HA 0.042 4.783 4.740 0.002 0.000 0.262 555 N C -0.750 174.733 175.510 -0.045 0.000 1.202 555 N CA 0.173 53.178 53.050 -0.073 0.000 0.926 555 N CB 0.856 39.392 38.487 0.082 0.000 1.078 555 N HN 0.696 nan 8.380 nan 0.000 0.454 556 K N -1.650 118.734 120.400 -0.028 0.000 2.557 556 K HA 0.331 4.652 4.320 0.002 0.000 0.261 556 K C -1.355 175.286 176.600 0.069 0.000 0.932 556 K CA -0.882 55.412 56.287 0.012 0.000 0.829 556 K CB 0.738 33.232 32.500 -0.011 0.000 1.358 556 K HN 0.017 nan 8.250 nan 0.000 0.430 557 V N 2.826 122.787 119.914 0.080 0.000 2.655 557 V HA -0.015 4.106 4.120 0.002 0.000 0.300 557 V C 0.138 176.348 176.094 0.194 0.000 1.044 557 V CA 0.274 62.641 62.300 0.112 0.000 1.095 557 V CB 0.636 32.499 31.823 0.067 0.000 0.952 557 V HN 0.919 nan 8.190 nan 0.000 0.485 558 W N 4.972 126.272 121.300 0.000 0.000 3.008 558 W HA 0.279 4.939 4.660 0.002 0.000 0.259 558 W C 0.352 176.869 176.519 -0.003 0.000 1.045 558 W CA 0.137 57.483 57.345 0.002 0.000 1.814 558 W CB 0.365 29.831 29.460 0.011 0.000 1.089 558 W HN 0.279 nan 8.180 nan 0.000 0.606 559 K N 2.590 122.888 120.400 -0.170 0.000 2.274 559 K HA 0.320 4.641 4.320 0.002 0.000 0.262 559 K C -0.759 175.756 176.600 -0.141 0.000 0.961 559 K CA -0.550 55.550 56.287 -0.312 0.000 0.833 559 K CB 2.326 34.493 32.500 -0.556 0.000 1.102 559 K HN -0.086 nan 8.250 nan 0.000 0.436 560 K N 1.570 121.912 120.400 -0.096 0.000 2.143 560 K HA 0.165 4.486 4.320 0.002 0.000 0.272 560 K C -0.354 176.202 176.600 -0.074 0.000 1.001 560 K CA -0.614 55.636 56.287 -0.061 0.000 0.915 560 K CB 0.511 32.991 32.500 -0.032 0.000 1.047 560 K HN 0.491 nan 8.250 nan 0.000 0.458 561 N N 2.107 120.771 118.700 -0.060 0.000 2.678 561 N HA -0.209 4.532 4.740 0.002 0.000 0.268 561 N C 0.263 175.726 175.510 -0.078 0.000 1.010 561 N CA 0.195 53.210 53.050 -0.059 0.000 0.784 561 N CB -0.633 37.827 38.487 -0.044 0.000 0.905 561 N HN 0.518 nan 8.380 nan 0.000 0.552 562 I N -0.513 119.998 120.570 -0.099 0.000 2.500 562 I HA 0.111 4.283 4.170 0.002 0.000 0.252 562 I C 1.205 177.263 176.117 -0.099 0.000 1.142 562 I CA 1.167 62.395 61.300 -0.121 0.000 1.451 562 I CB -0.302 37.606 38.000 -0.153 0.000 1.093 562 I HN 0.535 nan 8.210 nan 0.000 0.430 563 I N -0.879 119.643 120.570 -0.080 0.000 3.006 563 I HA 0.192 4.363 4.170 0.002 0.000 0.306 563 I C -0.418 175.671 176.117 -0.046 0.000 1.250 563 I CA -0.551 60.711 61.300 -0.064 0.000 0.996 563 I CB 2.307 40.265 38.000 -0.071 0.000 1.261 563 I HN -0.024 nan 8.210 nan 0.000 0.442 564 S N 4.138 119.818 115.700 -0.034 0.000 2.617 564 S HA 0.334 4.805 4.470 0.002 0.000 0.283 564 S C 0.816 175.405 174.600 -0.018 0.000 1.189 564 S CA -0.573 57.613 58.200 -0.024 0.000 1.036 564 S CB 1.893 65.082 63.200 -0.018 0.000 1.014 564 S HN 0.824 nan 8.310 nan 0.000 0.522 565 K N 1.239 121.632 120.400 -0.013 0.000 2.089 565 K HA -0.215 4.106 4.320 0.002 0.000 0.210 565 K C 1.909 178.507 176.600 -0.003 0.000 1.048 565 K CA 2.081 58.364 56.287 -0.007 0.000 0.926 565 K CB -0.254 32.243 32.500 -0.004 0.000 0.714 565 K HN 0.821 nan 8.250 nan 0.000 0.448 566 E N 0.295 120.493 120.200 -0.003 0.000 2.150 566 E HA -0.192 4.159 4.350 0.002 0.000 0.193 566 E C 1.353 177.954 176.600 0.001 0.000 0.985 566 E CA 1.032 57.432 56.400 -0.001 0.000 0.814 566 E CB -0.479 29.220 29.700 -0.001 0.000 0.752 566 E HN 0.405 nan 8.360 nan 0.000 0.466 567 N N 0.836 119.534 118.700 -0.003 0.000 2.376 567 N HA 0.078 4.819 4.740 0.002 0.000 0.177 567 N C 2.108 177.617 175.510 -0.002 0.000 1.024 567 N CA 0.330 53.380 53.050 -0.000 0.000 0.893 567 N CB 0.077 38.561 38.487 -0.005 0.000 0.980 567 N HN 0.218 nan 8.380 nan 0.000 0.439 568 I N 1.765 122.332 120.570 -0.005 0.000 2.127 568 I HA -0.276 3.896 4.170 0.002 0.000 0.241 568 I C 1.609 177.735 176.117 0.015 0.000 1.075 568 I CA 1.009 62.309 61.300 -0.001 0.000 1.334 568 I CB -0.216 37.784 38.000 0.001 0.000 1.040 568 I HN 0.088 nan 8.210 nan 0.000 0.405 569 N N 0.818 119.528 118.700 0.015 0.000 2.205 569 N HA -0.191 4.550 4.740 0.002 0.000 0.186 569 N C 1.787 177.305 175.510 0.014 0.000 1.015 569 N CA 1.093 54.154 53.050 0.018 0.000 0.862 569 N CB -0.536 37.959 38.487 0.013 0.000 0.986 569 N HN 0.235 nan 8.380 nan 0.000 0.429 570 L N 1.087 122.317 121.223 0.012 0.000 2.083 570 L HA -0.029 4.312 4.340 0.002 0.000 0.209 570 L C 1.892 178.773 176.870 0.018 0.000 1.083 570 L CA 1.356 56.204 54.840 0.013 0.000 0.752 570 L CB -0.507 41.562 42.059 0.017 0.000 0.899 570 L HN 0.107 nan 8.230 nan 0.000 0.433 571 L N -1.296 119.938 121.223 0.019 0.000 2.162 571 L HA -0.087 4.254 4.340 0.002 0.000 0.205 571 L C 2.489 179.375 176.870 0.026 0.000 1.086 571 L CA 1.293 56.146 54.840 0.021 0.000 0.778 571 L CB -1.179 40.879 42.059 -0.002 0.000 0.928 571 L HN 0.424 nan 8.230 nan 0.000 0.446 572 T N -3.700 110.874 114.554 0.035 0.000 2.746 572 T HA -0.200 4.151 4.350 0.002 0.000 0.267 572 T C 1.549 176.253 174.700 0.008 0.000 1.039 572 T CA 1.286 63.408 62.100 0.038 0.000 1.142 572 T CB -0.379 68.524 68.868 0.058 0.000 0.866 572 T HN 0.180 nan 8.240 nan 0.000 0.444 573 D N 2.182 122.587 120.400 0.007 0.000 2.182 573 D HA 0.034 4.675 4.640 0.002 0.000 0.201 573 D C 1.432 177.729 176.300 -0.004 0.000 0.986 573 D CA 1.163 55.162 54.000 -0.002 0.000 0.847 573 D CB -0.728 40.071 40.800 -0.002 0.000 0.942 573 D HN 0.623 nan 8.370 nan 0.000 0.467 577 Q N 0.374 120.181 119.800 0.012 0.000 2.230 577 Q HA 0.016 4.357 4.340 0.002 0.000 0.202 577 Q C 1.996 178.021 176.000 0.042 0.000 0.963 577 Q CA 1.430 57.242 55.803 0.016 0.000 0.866 577 Q CB 0.108 28.846 28.738 -0.001 0.000 0.931 577 Q HN 0.328 nan 8.270 nan 0.000 0.452 578 V N 0.319 120.271 119.914 0.063 0.000 2.324 578 V HA -0.243 3.878 4.120 0.002 0.000 0.250 578 V C 2.386 178.601 176.094 0.202 0.000 1.060 578 V CA 1.666 64.042 62.300 0.126 0.000 1.042 578 V CB -0.703 31.194 31.823 0.123 0.000 0.650 578 V HN 0.107 nan 8.190 nan 0.000 0.450 579 V N 0.392 120.414 119.914 0.180 0.000 2.379 579 V HA -0.156 3.965 4.120 0.002 0.000 0.245 579 V C 2.243 178.438 176.094 0.170 0.000 1.044 579 V CA 1.959 64.387 62.300 0.213 0.000 1.036 579 V CB -0.776 31.135 31.823 0.146 0.000 0.664 579 V HN 0.550 nan 8.190 nan 0.000 0.453 580 N N -0.008 118.754 118.700 0.102 0.000 2.171 580 N HA -0.060 4.681 4.740 0.002 0.000 0.184 580 N C 1.726 177.222 175.510 -0.023 0.000 1.021 580 N CA 1.034 54.098 53.050 0.023 0.000 0.854 580 N CB -0.116 38.366 38.487 -0.007 0.000 0.994 580 N HN 0.411 nan 8.380 nan 0.000 0.426 581 K N 0.205 120.601 120.400 -0.006 0.000 2.167 581 K HA 0.146 4.467 4.320 0.002 0.000 0.214 581 K C 2.203 178.782 176.600 -0.035 0.000 1.024 581 K CA 1.267 57.537 56.287 -0.029 0.000 0.951 581 K CB -1.352 31.130 32.500 -0.031 0.000 0.907 581 K HN 0.251 nan 8.250 nan 0.000 0.459 582 T N 0.464 114.986 114.554 -0.053 0.000 2.699 582 T HA -0.164 4.187 4.350 0.002 0.000 0.268 582 T C 1.083 175.585 174.700 -0.330 0.000 1.036 582 T CA 1.354 63.345 62.100 -0.182 0.000 1.147 582 T CB -0.290 68.455 68.868 -0.205 0.000 0.862 582 T HN 0.197 nan 8.240 nan 0.000 0.446 583 H N 0.841 119.982 119.070 0.117 0.000 2.676 583 H HA 0.334 4.891 4.556 0.002 0.000 0.238 583 H C 1.267 176.647 175.328 0.086 0.000 1.276 583 H CA -0.218 55.896 56.048 0.110 0.000 0.983 583 H CB 0.504 30.363 29.762 0.161 0.000 2.000 583 H HN 0.651 nan 8.280 nan 0.000 0.584 584 K N -0.013 120.466 120.400 0.133 0.000 2.167 584 K HA 0.001 4.322 4.320 0.002 0.000 0.203 584 K C 1.203 177.870 176.600 0.111 0.000 1.052 584 K CA 0.873 57.233 56.287 0.123 0.000 0.956 584 K CB 0.456 32.959 32.500 0.004 0.000 0.735 584 K HN -0.066 nan 8.250 nan 0.000 0.451 585 E N 1.358 121.607 120.200 0.082 0.000 2.268 585 E HA -0.127 4.224 4.350 0.002 0.000 0.195 585 E C 0.976 177.622 176.600 0.075 0.000 0.995 585 E CA 0.955 57.397 56.400 0.069 0.000 0.836 585 E CB 0.018 29.752 29.700 0.057 0.000 0.763 585 E HN 0.480 nan 8.360 nan 0.000 0.491 586 D N -0.412 120.046 120.400 0.096 0.000 2.301 586 D HA 0.077 4.718 4.640 0.002 0.000 0.206 586 D C 1.789 178.073 176.300 -0.026 0.000 0.979 586 D CA 0.364 54.388 54.000 0.041 0.000 0.874 586 D CB 0.876 41.709 40.800 0.054 0.000 0.968 586 D HN 0.172 nan 8.370 nan 0.000 0.510 587 I N -1.116 119.464 120.570 0.016 0.000 5.080 587 I HA 0.038 4.209 4.170 0.002 0.000 0.356 587 I C -0.446 175.648 176.117 -0.037 0.000 1.231 587 I CA -0.300 60.976 61.300 -0.041 0.000 1.458 587 I CB 0.775 38.700 38.000 -0.125 0.000 1.672 587 I HN -0.233 nan 8.210 nan 0.000 0.568 588 Y N 3.805 124.064 120.300 -0.068 0.000 2.805 588 Y HA 0.148 4.699 4.550 0.002 0.000 0.337 588 Y C -0.230 175.560 175.900 -0.183 0.000 1.252 588 Y CA 0.643 58.673 58.100 -0.116 0.000 1.515 588 Y CB 0.364 38.780 38.460 -0.074 0.000 1.305 588 Y HN 0.151 nan 8.280 nan 0.000 0.600 589 R N 3.015 122.738 120.500 -1.294 0.000 2.515 589 R HA 0.178 4.519 4.340 0.002 0.000 0.291 589 R C 0.622 176.136 176.300 -1.310 0.000 1.046 589 R CA 0.058 55.475 56.100 -1.138 0.000 0.914 589 R CB 1.419 31.021 30.300 -1.163 0.000 1.191 589 R HN 0.777 nan 8.270 nan 0.000 0.435 590 S N 2.535 117.776 115.700 -0.765 0.000 2.400 590 S HA -0.227 4.244 4.470 0.002 0.000 0.232 590 S C 1.401 175.847 174.600 -0.256 0.000 1.025 590 S CA 1.463 59.466 58.200 -0.328 0.000 0.993 590 S CB -0.400 62.809 63.200 0.015 0.000 0.808 590 S HN 0.735 nan 8.310 nan 0.000 0.478 591 Y N 1.033 121.209 120.300 -0.207 0.000 2.471 591 Y HA 0.738 5.290 4.550 0.002 0.000 0.286 591 Y C 0.353 176.132 175.900 -0.203 0.000 1.188 591 Y CA -0.916 57.099 58.100 -0.142 0.000 1.286 591 Y CB -0.675 37.734 38.460 -0.085 0.000 1.072 591 Y HN 0.479 nan 8.280 nan 0.000 0.517 592 A N 0.863 123.342 122.820 -0.570 0.000 2.577 592 A HA 0.276 4.597 4.320 0.002 0.000 0.297 592 A C -1.431 175.874 177.584 -0.464 0.000 1.060 592 A CA -0.903 50.852 52.037 -0.469 0.000 0.697 592 A CB 0.425 19.012 19.000 -0.689 0.000 1.281 592 A HN 0.383 nan 8.150 nan 0.000 0.402 593 N N 2.552 121.084 118.700 -0.280 0.000 2.663 593 N HA 0.351 5.092 4.740 0.002 0.000 0.250 593 N C -0.735 174.600 175.510 -0.291 0.000 1.129 593 N CA -0.159 52.753 53.050 -0.230 0.000 0.995 593 N CB -0.042 38.370 38.487 -0.125 0.000 1.324 593 N HN 0.569 nan 8.380 nan 0.000 0.512 594 L N 4.898 125.904 121.223 -0.361 0.000 2.326 594 L HA 0.489 4.830 4.340 0.002 0.000 0.278 594 L C 0.397 177.128 176.870 -0.232 0.000 1.092 594 L CA -0.588 54.031 54.840 -0.369 0.000 0.810 594 L CB 0.853 42.644 42.059 -0.447 0.000 1.153 594 L HN 0.416 nan 8.230 nan 0.000 0.439 595 I N -0.636 119.765 120.570 -0.282 0.000 2.969 595 I HA 1.037 5.208 4.170 0.002 0.000 0.307 595 I C -0.204 175.831 176.117 -0.137 0.000 1.149 595 I CA -0.542 60.639 61.300 -0.198 0.000 1.008 595 I CB 2.482 40.313 38.000 -0.281 0.000 1.232 595 I HN 0.614 nan 8.210 nan 0.000 0.435 596 G N 2.342 111.092 108.800 -0.084 0.000 2.428 596 G HA2 0.508 4.469 3.960 0.002 0.000 0.304 596 G HA3 0.508 4.469 3.960 0.002 0.000 0.304 596 G C -2.264 172.496 174.900 -0.234 0.000 1.303 596 G CA -0.800 44.192 45.100 -0.180 0.000 0.825 596 G HN 0.769 nan 8.290 nan 0.000 0.484 597 K N -0.163 119.989 120.400 -0.413 0.000 2.507 597 K HA 0.774 5.095 4.320 0.002 0.000 0.251 597 K C 0.030 176.377 176.600 -0.422 0.000 0.943 597 K CA -0.329 55.810 56.287 -0.246 0.000 0.794 597 K CB 1.747 34.243 32.500 -0.007 0.000 1.188 597 K HN 0.550 nan 8.250 nan 0.000 0.428 598 S N 1.320 116.916 115.700 -0.173 0.000 4.213 598 S HA 0.893 5.364 4.470 0.002 0.000 0.205 598 S C -0.044 174.630 174.600 0.124 0.000 1.008 598 S CA -0.320 57.903 58.200 0.038 0.000 1.742 598 S CB -0.010 63.398 63.200 0.347 0.000 0.754 598 S HN 1.086 nan 8.310 nan 0.000 0.715 599 G N 0.550 109.457 108.800 0.178 0.000 2.662 599 G HA2 0.248 4.209 3.960 0.002 0.000 0.686 599 G HA3 0.248 4.209 3.960 0.002 0.000 0.686 599 G C -0.522 174.436 174.900 0.097 0.000 1.271 599 G CA -0.452 44.710 45.100 0.103 0.000 0.816 599 G HN 1.305 nan 8.290 nan 0.000 0.608 600 T N -1.969 112.596 114.554 0.018 0.000 2.933 600 T HA 0.982 5.333 4.350 0.002 0.000 0.305 600 T C -0.009 174.738 174.700 0.078 0.000 1.092 600 T CA 0.555 62.676 62.100 0.034 0.000 1.008 600 T CB 1.879 70.694 68.868 -0.088 0.000 1.102 600 T HN 2.456 nan 8.240 nan 0.000 0.469 601 A N 1.917 124.813 122.820 0.126 0.000 2.330 601 A HA 0.774 5.095 4.320 0.002 0.000 0.329 601 A C -0.303 177.347 177.584 0.111 0.000 1.135 601 A CA -0.996 51.126 52.037 0.141 0.000 0.817 601 A CB 1.014 20.112 19.000 0.163 0.000 1.269 601 A HN 0.892 nan 8.150 nan 0.000 0.469 602 E N 1.167 121.439 120.200 0.120 0.000 2.035 602 E HA 0.297 4.648 4.350 0.002 0.000 0.271 602 E C -0.783 175.861 176.600 0.073 0.000 0.953 602 E CA -0.621 55.838 56.400 0.098 0.000 0.777 602 E CB 1.250 31.025 29.700 0.124 0.000 1.104 602 E HN 0.522 nan 8.360 nan 0.000 0.408 603 L N 2.991 124.242 121.223 0.047 0.000 2.483 603 L HA 0.040 4.381 4.340 0.002 0.000 0.275 603 L C 0.319 177.205 176.870 0.026 0.000 1.220 603 L CA 0.393 55.249 54.840 0.027 0.000 0.833 603 L CB 0.352 42.408 42.059 -0.005 0.000 1.102 603 L HN 0.272 nan 8.230 nan 0.000 0.490 612 R N -2.491 117.991 120.500 -0.030 0.000 4.596 612 R HA 0.173 4.514 4.340 0.002 0.000 0.031 612 R C -1.020 175.289 176.300 0.014 0.000 0.813 612 R CA 0.106 56.206 56.100 0.000 0.000 2.401 612 R CB -0.295 30.009 30.300 0.007 0.000 1.057 612 R HN 0.246 nan 8.270 nan 0.000 0.477 613 Q N 1.213 121.019 119.800 0.010 0.000 2.307 613 Q HA 0.470 4.811 4.340 0.002 0.000 0.262 613 Q C -1.203 174.803 176.000 0.009 0.000 0.961 613 Q CA -0.329 55.489 55.803 0.025 0.000 0.882 613 Q CB 1.835 30.596 28.738 0.039 0.000 1.264 613 Q HN 0.245 nan 8.270 nan 0.000 0.446 614 I N 2.154 122.741 120.570 0.029 0.000 2.331 614 I HA 0.475 4.646 4.170 0.002 0.000 0.292 614 I C 0.645 176.796 176.117 0.055 0.000 0.998 614 I CA -0.302 61.010 61.300 0.019 0.000 1.267 614 I CB 1.067 39.097 38.000 0.051 0.000 1.386 614 I HN 0.554 nan 8.210 nan 0.000 0.476 615 G N 5.435 114.239 108.800 0.007 0.000 2.389 615 G HA2 0.517 4.478 3.960 0.002 0.000 0.328 615 G HA3 0.517 4.478 3.960 0.002 0.000 0.328 615 G C -1.871 173.040 174.900 0.018 0.000 1.133 615 G CA -0.363 44.774 45.100 0.062 0.000 0.891 615 G HN 0.587 nan 8.290 nan 0.000 0.485 616 W N 0.555 121.897 121.300 0.070 0.000 3.129 616 W HA 0.592 5.253 4.660 0.002 0.000 0.333 616 W C -1.524 175.055 176.519 0.099 0.000 1.141 616 W CA -0.795 56.582 57.345 0.054 0.000 1.224 616 W CB 2.677 32.139 29.460 0.003 0.000 1.393 616 W HN 0.430 nan 8.180 nan 0.000 0.499 617 F N 5.572 125.687 119.950 0.276 0.000 2.730 617 F HA 0.571 5.100 4.527 0.002 0.000 0.335 617 F C -1.070 174.802 175.800 0.119 0.000 1.212 617 F CA -0.675 57.403 58.000 0.129 0.000 1.016 617 F CB 0.726 39.739 39.000 0.022 0.000 1.290 617 F HN 0.052 nan 8.300 nan 0.000 0.495 618 I N 5.258 125.713 120.570 -0.192 0.000 2.404 618 I HA 0.655 4.826 4.170 0.002 0.000 0.293 618 I C -0.397 175.692 176.117 -0.047 0.000 0.992 618 I CA -0.450 60.792 61.300 -0.096 0.000 1.149 618 I CB 1.839 39.597 38.000 -0.403 0.000 1.315 618 I HN 0.632 nan 8.210 nan 0.000 0.446 619 S N 5.238 121.077 115.700 0.232 0.000 2.688 619 S HA 0.847 5.318 4.470 0.002 0.000 0.275 619 S C -1.250 173.687 174.600 0.561 0.000 1.175 619 S CA -0.705 57.715 58.200 0.365 0.000 0.818 619 S CB 2.447 65.983 63.200 0.559 0.000 1.157 619 S HN 0.757 nan 8.310 nan 0.000 0.482 620 Y N -1.562 118.881 120.300 0.237 0.000 2.810 620 Y HA 0.664 5.215 4.550 0.002 0.000 0.355 620 Y C -2.024 173.911 175.900 0.058 0.000 1.211 620 Y CA -1.000 57.236 58.100 0.226 0.000 1.112 620 Y CB 0.181 38.747 38.460 0.176 0.000 1.383 620 Y HN 0.671 nan 8.280 nan 0.000 0.458 621 D N 1.936 122.455 120.400 0.198 0.000 2.411 621 D HA 0.203 4.844 4.640 0.002 0.000 0.225 621 D C 0.720 177.074 176.300 0.090 0.000 1.156 621 D CA -0.165 53.839 54.000 0.006 0.000 0.874 621 D CB 1.360 42.237 40.800 0.128 0.000 1.034 621 D HN 0.707 nan 8.370 nan 0.000 0.502 622 K N 2.368 122.699 120.400 -0.115 0.000 2.218 622 K HA -0.150 4.171 4.320 0.002 0.000 0.205 622 K C 0.482 177.125 176.600 0.072 0.000 1.046 622 K CA 1.214 57.497 56.287 -0.007 0.000 0.933 622 K CB 0.312 32.742 32.500 -0.118 0.000 0.728 622 K HN 0.449 nan 8.250 nan 0.000 0.454 623 D N -0.474 119.954 120.400 0.048 0.000 2.323 623 D HA -0.067 4.574 4.640 0.002 0.000 0.209 623 D C 0.205 176.576 176.300 0.118 0.000 0.973 623 D CA 0.754 54.797 54.000 0.070 0.000 0.874 623 D CB 0.072 40.902 40.800 0.050 0.000 0.930 623 D HN 0.281 nan 8.370 nan 0.000 0.521 624 N N 0.389 119.191 118.700 0.169 0.000 2.732 624 N HA 0.068 4.809 4.740 0.002 0.000 0.235 624 N C -2.720 172.947 175.510 0.262 0.000 1.466 624 N CA -0.933 52.238 53.050 0.203 0.000 0.751 624 N CB 1.487 40.123 38.487 0.248 0.000 1.317 624 N HN -0.229 nan 8.380 nan 0.000 0.525 625 P HA 0.066 nan 4.420 nan 0.000 0.228 625 P C -0.916 176.484 177.300 0.166 0.000 1.748 625 P CA -0.110 63.159 63.100 0.281 0.000 0.909 625 P CB -0.604 31.251 31.700 0.258 0.000 1.882 631 I N 2.341 122.998 120.570 0.145 0.000 2.378 631 I HA 0.459 4.630 4.170 0.002 0.000 0.291 631 I C -0.122 175.898 176.117 -0.161 0.000 0.992 631 I CA -0.543 60.753 61.300 -0.007 0.000 1.154 631 I CB 1.492 39.489 38.000 -0.006 0.000 1.315 631 I HN 0.744 nan 8.210 nan 0.000 0.448 632 N N 5.685 124.138 118.700 -0.411 0.000 2.410 632 N HA 0.638 5.379 4.740 0.002 0.000 0.287 632 N C -1.618 173.663 175.510 -0.381 0.000 1.044 632 N CA -0.311 52.258 53.050 -0.801 0.000 0.881 632 N CB 1.790 39.364 38.487 -1.521 0.000 1.405 632 N HN 0.270 nan 8.380 nan 0.000 0.490 633 V N 2.450 122.210 119.914 -0.256 0.000 2.876 633 V HA 0.491 4.612 4.120 0.002 0.000 0.312 633 V C -0.115 175.947 176.094 -0.054 0.000 1.085 633 V CA -0.936 61.332 62.300 -0.053 0.000 0.945 633 V CB 2.022 33.905 31.823 0.099 0.000 1.017 633 V HN 0.604 nan 8.190 nan 0.000 0.428 634 K N 1.492 121.887 120.400 -0.009 0.000 2.098 634 K HA 0.340 4.661 4.320 0.002 0.000 0.258 634 K C -0.272 176.271 176.600 -0.096 0.000 0.973 634 K CA -0.326 55.891 56.287 -0.116 0.000 0.898 634 K CB 0.642 32.925 32.500 -0.362 0.000 1.057 634 K HN 0.813 nan 8.250 nan 0.000 0.447 635 D N 1.933 122.267 120.400 -0.111 0.000 2.697 635 D HA -0.126 4.515 4.640 0.002 0.000 0.235 635 D C 0.544 176.796 176.300 -0.080 0.000 1.167 635 D CA 0.591 54.538 54.000 -0.088 0.000 0.656 635 D CB -1.170 39.569 40.800 -0.102 0.000 1.025 635 D HN 0.287 nan 8.370 nan 0.000 0.419 636 V N -0.085 119.797 119.914 -0.054 0.000 3.573 636 V HA -0.226 3.895 4.120 0.002 0.000 0.270 636 V C 2.611 178.675 176.094 -0.050 0.000 1.221 636 V CA 1.272 63.532 62.300 -0.067 0.000 1.163 636 V CB -0.485 31.352 31.823 0.024 0.000 0.847 636 V HN 0.435 nan 8.190 nan 0.000 0.468 637 Q N 1.427 121.210 119.800 -0.029 0.000 2.250 637 Q HA -0.272 4.069 4.340 0.002 0.000 0.215 637 Q C -0.097 175.900 176.000 -0.006 0.000 1.002 637 Q CA 2.239 58.041 55.803 -0.002 0.000 0.910 637 Q CB -0.489 28.244 28.738 -0.008 0.000 0.939 637 Q HN 0.637 nan 8.270 nan 0.000 0.416 638 D N -0.036 120.333 120.400 -0.051 0.000 2.468 638 D HA 0.310 4.951 4.640 0.002 0.000 0.272 638 D C -0.406 175.821 176.300 -0.123 0.000 1.221 638 D CA -0.184 53.783 54.000 -0.056 0.000 0.860 638 D CB 1.053 41.825 40.800 -0.048 0.000 1.190 638 D HN 0.219 nan 8.370 nan 0.000 0.509 639 K N 0.108 120.434 120.400 -0.123 0.000 2.598 639 K HA 0.357 4.678 4.320 0.002 0.000 0.185 639 K C 0.453 177.038 176.600 -0.024 0.000 1.458 639 K CA -0.206 55.950 56.287 -0.220 0.000 1.079 639 K CB 2.023 34.111 32.500 -0.686 0.000 1.253 639 K HN 0.461 nan 8.250 nan 0.000 0.592 643 S N -0.512 115.264 115.700 0.125 0.000 2.399 643 S HA -0.135 4.336 4.470 0.002 0.000 0.231 643 S C 1.618 176.218 174.600 -0.001 0.000 1.022 643 S CA 1.626 59.853 58.200 0.045 0.000 0.983 643 S CB -0.488 62.820 63.200 0.178 0.000 0.803 643 S HN 0.622 nan 8.310 nan 0.000 0.480 644 Y N 3.462 123.726 120.300 -0.061 0.000 2.097 644 Y HA -0.168 4.383 4.550 0.002 0.000 0.282 644 Y C 2.035 177.862 175.900 -0.122 0.000 1.152 644 Y CA 1.435 59.492 58.100 -0.072 0.000 1.136 644 Y CB -0.783 37.654 38.460 -0.040 0.000 0.975 644 Y HN 0.307 nan 8.280 nan 0.000 0.498 645 N N -0.001 118.599 118.700 -0.166 0.000 2.223 645 N HA -0.177 4.564 4.740 0.002 0.000 0.185 645 N C 1.921 177.160 175.510 -0.451 0.000 1.016 645 N CA 1.092 53.989 53.050 -0.256 0.000 0.863 645 N CB -0.329 38.152 38.487 -0.009 0.000 0.983 645 N HN 0.445 nan 8.380 nan 0.000 0.429 646 A N 2.026 124.463 122.820 -0.638 0.000 1.930 646 A HA -0.119 4.202 4.320 0.002 0.000 0.217 646 A C 2.158 179.417 177.584 -0.541 0.000 1.175 646 A CA 1.147 52.566 52.037 -1.029 0.000 0.627 646 A CB -0.223 18.158 19.000 -1.033 0.000 0.815 646 A HN 0.214 nan 8.150 nan 0.000 0.443 647 K N -0.256 119.930 120.400 -0.356 0.000 2.025 647 K HA -0.009 4.312 4.320 0.002 0.000 0.207 647 K C 1.768 178.220 176.600 -0.248 0.000 1.049 647 K CA 1.451 57.601 56.287 -0.228 0.000 0.933 647 K CB -0.387 32.021 32.500 -0.154 0.000 0.714 647 K HN 0.479 nan 8.250 nan 0.000 0.438 648 I N 1.315 121.674 120.570 -0.351 0.000 2.151 648 I HA -0.342 3.829 4.170 0.002 0.000 0.243 648 I C 2.211 178.181 176.117 -0.245 0.000 1.080 648 I CA 1.278 62.386 61.300 -0.320 0.000 1.339 648 I CB -0.297 37.459 38.000 -0.406 0.000 1.039 648 I HN 0.110 nan 8.210 nan 0.000 0.409 649 S N 0.719 116.262 115.700 -0.263 0.000 2.359 649 S HA -0.157 4.314 4.470 0.002 0.000 0.224 649 S C 2.146 176.714 174.600 -0.054 0.000 1.035 649 S CA 1.407 59.490 58.200 -0.195 0.000 1.018 649 S CB -0.958 62.169 63.200 -0.122 0.000 0.876 649 S HN 0.655 nan 8.310 nan 0.000 0.448 650 G N 2.037 110.822 108.800 -0.025 0.000 2.491 650 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 650 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 650 G C 1.375 176.309 174.900 0.056 0.000 1.180 650 G CA 1.031 46.169 45.100 0.064 0.000 0.774 650 G HN 0.450 nan 8.290 nan 0.000 0.562 651 K N -0.154 120.227 120.400 -0.031 0.000 2.044 651 K HA -0.088 4.233 4.320 0.002 0.000 0.210 651 K C 2.590 179.172 176.600 -0.029 0.000 1.049 651 K CA 1.370 57.639 56.287 -0.030 0.000 0.927 651 K CB -0.455 31.999 32.500 -0.076 0.000 0.713 651 K HN 0.225 nan 8.250 nan 0.000 0.443 652 V N 0.552 120.402 119.914 -0.106 0.000 2.343 652 V HA -0.263 3.858 4.120 0.002 0.000 0.247 652 V C 1.919 177.951 176.094 -0.103 0.000 1.051 652 V CA 1.732 63.930 62.300 -0.170 0.000 1.036 652 V CB -0.616 31.013 31.823 -0.323 0.000 0.654 652 V HN 0.280 nan 8.190 nan 0.000 0.451 653 Y N 0.316 120.638 120.300 0.036 0.000 2.293 653 Y HA -0.191 4.359 4.550 0.001 0.000 0.291 653 Y C 2.519 178.558 175.900 0.231 0.000 1.137 653 Y CA 1.303 59.481 58.100 0.129 0.000 1.202 653 Y CB -0.275 38.186 38.460 0.003 0.000 0.990 653 Y HN 0.324 nan 8.280 nan 0.000 0.537 654 D N 0.276 120.849 120.400 0.288 0.000 2.097 654 D HA -0.160 4.481 4.640 0.002 0.000 0.195 654 D C 1.816 178.196 176.300 0.133 0.000 0.989 654 D CA 1.462 55.587 54.000 0.209 0.000 0.827 654 D CB -0.323 40.554 40.800 0.128 0.000 0.966 654 D HN 0.495 nan 8.370 nan 0.000 0.456 655 E N 0.502 120.756 120.200 0.090 0.000 2.051 655 E HA -0.110 4.241 4.350 0.002 0.000 0.192 655 E C 2.388 179.031 176.600 0.071 0.000 0.991 655 E CA 0.520 56.950 56.400 0.050 0.000 0.799 655 E CB -0.178 29.527 29.700 0.009 0.000 0.748 655 E HN 0.271 nan 8.360 nan 0.000 0.449 656 L N -0.321 120.966 121.223 0.107 0.000 2.275 656 L HA -0.140 4.201 4.340 0.002 0.000 0.215 656 L C 1.630 178.583 176.870 0.138 0.000 1.119 656 L CA 0.885 55.784 54.840 0.099 0.000 0.790 656 L CB -0.089 41.949 42.059 -0.035 0.000 0.919 656 L HN 0.152 nan 8.230 nan 0.000 0.443 657 Y N -1.082 119.257 120.300 0.065 0.000 2.444 657 Y HA 0.112 4.663 4.550 0.001 0.000 0.252 657 Y C 0.714 176.524 175.900 -0.151 0.000 1.091 657 Y CA -0.727 57.356 58.100 -0.028 0.000 1.276 657 Y CB 0.448 38.836 38.460 -0.120 0.000 1.170 657 Y HN 0.074 nan 8.280 nan 0.000 0.517 658 E N 0.450 120.665 120.200 0.025 0.000 2.468 658 E HA -0.271 4.080 4.350 0.002 0.000 0.264 658 E C -0.676 175.855 176.600 -0.115 0.000 1.069 658 E CA 0.473 56.853 56.400 -0.033 0.000 0.768 658 E CB -1.994 27.688 29.700 -0.030 0.000 1.332 658 E HN 0.623 nan 8.360 nan 0.000 0.398 659 N N -1.652 116.940 118.700 -0.180 0.000 2.735 659 N HA -0.277 4.464 4.740 0.002 0.000 0.248 659 N C 0.673 175.875 175.510 -0.512 0.000 1.083 659 N CA 2.001 54.900 53.050 -0.251 0.000 0.703 659 N CB -1.246 37.210 38.487 -0.051 0.000 1.005 659 N HN 0.796 nan 8.380 nan 0.000 0.550 660 G N -1.195 107.026 108.800 -0.964 0.000 2.259 660 G HA2 -0.361 3.600 3.960 0.002 0.000 0.217 660 G HA3 -0.361 3.600 3.960 0.002 0.000 0.217 660 G C 0.774 175.547 174.900 -0.211 0.000 1.001 660 G CA 0.352 45.032 45.100 -0.700 0.000 0.627 660 G HN 0.473 nan 8.290 nan 0.000 0.501 661 N N 1.012 119.623 118.700 -0.148 0.000 2.430 661 N HA 0.058 4.799 4.740 0.002 0.000 0.186 661 N C 0.988 176.479 175.510 -0.032 0.000 1.032 661 N CA 1.896 54.910 53.050 -0.060 0.000 0.893 661 N CB -0.069 38.390 38.487 -0.046 0.000 0.957 661 N HN 0.943 nan 8.380 nan 0.000 0.442 662 K N -2.502 117.881 120.400 -0.027 0.000 2.507 662 K HA 0.514 4.835 4.320 0.002 0.000 0.284 662 K C -1.508 175.088 176.600 -0.008 0.000 1.038 662 K CA -1.054 55.221 56.287 -0.020 0.000 0.903 662 K CB 0.948 33.416 32.500 -0.053 0.000 1.531 662 K HN -0.378 nan 8.250 nan 0.000 0.430 663 K N 1.026 121.360 120.400 -0.110 0.000 2.323 663 K HA 0.276 4.597 4.320 0.002 0.000 0.259 663 K C -1.719 174.586 176.600 -0.491 0.000 0.947 663 K CA -0.669 55.463 56.287 -0.259 0.000 0.819 663 K CB 0.875 33.356 32.500 -0.031 0.000 1.109 663 K HN 0.578 nan 8.250 nan 0.000 0.429 664 Y N 2.472 122.090 120.300 -1.137 0.000 2.721 664 Y HA 0.021 4.572 4.550 0.001 0.000 0.329 664 Y C -0.301 175.454 175.900 -0.242 0.000 1.211 664 Y CA 0.412 58.158 58.100 -0.589 0.000 1.512 664 Y CB 0.489 38.670 38.460 -0.466 0.000 1.249 664 Y HN 0.548 nan 8.280 nan 0.000 0.549 665 D N 6.896 126.698 120.400 -0.997 0.000 2.505 665 D HA 0.086 4.727 4.640 0.002 0.000 0.250 665 D C 0.740 176.523 176.300 -0.861 0.000 1.164 665 D CA -0.538 52.994 54.000 -0.781 0.000 0.870 665 D CB 0.657 41.238 40.800 -0.365 0.000 1.160 665 D HN 0.678 nan 8.370 nan 0.000 0.549 666 I N 0.385 120.492 120.570 -0.770 0.000 2.423 666 I HA -0.079 4.092 4.170 0.002 0.000 0.254 666 I C 0.242 176.231 176.117 -0.214 0.000 1.151 666 I CA 1.258 62.332 61.300 -0.376 0.000 1.421 666 I CB 0.189 38.045 38.000 -0.241 0.000 1.079 666 I HN 0.091 nan 8.210 nan 0.000 0.431 667 D N 1.282 121.553 120.400 -0.215 0.000 2.342 667 D HA 0.131 4.772 4.640 0.002 0.000 0.221 667 D C 0.572 176.806 176.300 -0.111 0.000 1.101 667 D CA 0.161 54.077 54.000 -0.140 0.000 0.837 667 D CB 0.203 40.928 40.800 -0.126 0.000 0.938 667 D HN 0.616 nan 8.370 nan 0.000 0.508 668 E N 0.000 120.125 120.200 -0.124 0.000 2.725 668 E HA 0.000 4.351 4.350 0.002 0.000 0.291 668 E CA 0.000 56.348 56.400 -0.086 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