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 1mws_1_B DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEMTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KVXXXKKRVD AQYKIKTNYG NIDRNVQFNF VKEDGMWKLD DATA SEQUENCE WDHSVIIPGM QKDQSIHIEN LKSERGKILD RNNVELANTG TAYEIGIVPK DATA SEQUENCE NVSKKDYKAI AKELSISEDY IKQQMDQNWV QDDTFVPLKT VKKMDEYLSD DATA SEQUENCE FAKKFHLTTN ETESRNYPLE KATSHLLGYV GPINSEELKQ KEYKGYKDDA DATA SEQUENCE VIGKKGLEKL YDKKLQHEDG YRVTIVDDNS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNMKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFMYGMS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGXTQK ILTAMIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGGYNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGMKKL GVGEDIPSDY PFYNAQIXXX XLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGMQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELKXX XXXXGRQIGW FISYDKDNPN DATA SEQUENCE MMMAINVKDV QDKGMASYNA KISGKVYDEL YENGNKKYDI DE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.241 176.300 -0.099 0.000 2.045 27 D CA 0.000 53.937 54.000 -0.105 0.000 0.868 27 D CB 0.000 40.677 40.800 -0.204 0.000 0.688 28 K N 1.679 122.048 120.400 -0.051 0.000 2.163 28 K HA -0.259 4.059 4.320 -0.002 0.000 0.210 28 K C 1.818 178.397 176.600 -0.037 0.000 1.048 28 K CA 2.194 58.459 56.287 -0.038 0.000 0.928 28 K CB 0.284 32.775 32.500 -0.016 0.000 0.716 28 K HN 0.526 nan 8.250 nan 0.000 0.459 29 E N 0.365 120.550 120.200 -0.025 0.000 2.047 29 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 29 E C 2.132 178.702 176.600 -0.050 0.000 0.987 29 E CA 1.322 57.720 56.400 -0.002 0.000 0.799 29 E CB -0.471 29.263 29.700 0.057 0.000 0.752 29 E HN 0.359 nan 8.360 nan 0.000 0.449 30 I N 1.990 122.450 120.570 -0.183 0.000 2.099 30 I HA -0.285 3.883 4.170 -0.002 0.000 0.239 30 I C 2.307 178.322 176.117 -0.170 0.000 1.066 30 I CA 1.302 62.374 61.300 -0.380 0.000 1.324 30 I CB -0.606 36.961 38.000 -0.722 0.000 1.037 30 I HN 0.182 nan 8.210 nan 0.000 0.401 31 N N 1.067 119.687 118.700 -0.132 0.000 2.137 31 N HA -0.218 4.521 4.740 -0.002 0.000 0.190 31 N C 1.501 176.992 175.510 -0.031 0.000 1.017 31 N CA 1.448 54.460 53.050 -0.064 0.000 0.859 31 N CB -0.681 37.773 38.487 -0.055 0.000 1.002 31 N HN 0.502 nan 8.380 nan 0.000 0.428 32 N N -0.164 118.522 118.700 -0.024 0.000 2.166 32 N HA -0.081 4.658 4.740 -0.002 0.000 0.186 32 N C 1.280 176.800 175.510 0.016 0.000 1.019 32 N CA 1.159 54.207 53.050 -0.002 0.000 0.856 32 N CB 0.072 38.563 38.487 0.007 0.000 0.993 32 N HN 0.202 nan 8.380 nan 0.000 0.426 33 T N 1.461 116.043 114.554 0.046 0.000 2.770 33 T HA 0.028 4.377 4.350 -0.002 0.000 0.263 33 T C 2.008 176.720 174.700 0.021 0.000 1.039 33 T CA 0.537 62.687 62.100 0.083 0.000 1.142 33 T CB -0.035 68.973 68.868 0.233 0.000 0.868 33 T HN 0.155 nan 8.240 nan 0.000 0.435 34 I N 1.311 121.887 120.570 0.010 0.000 2.208 34 I HA -0.195 3.973 4.170 -0.002 0.000 0.245 34 I C 2.077 178.152 176.117 -0.070 0.000 1.097 34 I CA 1.367 62.616 61.300 -0.084 0.000 1.363 34 I CB -0.430 37.559 38.000 -0.018 0.000 1.051 34 I HN 0.172 nan 8.210 nan 0.000 0.413 35 D N 1.024 121.404 120.400 -0.034 0.000 2.219 35 D HA -0.110 4.529 4.640 -0.002 0.000 0.205 35 D C 2.200 178.480 176.300 -0.033 0.000 0.970 35 D CA 1.227 55.209 54.000 -0.030 0.000 0.851 35 D CB -0.078 40.710 40.800 -0.020 0.000 0.943 35 D HN 0.327 nan 8.370 nan 0.000 0.488 36 A N 0.201 123.005 122.820 -0.026 0.000 1.969 36 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 36 A C 2.192 179.753 177.584 -0.038 0.000 1.169 36 A CA 0.730 52.751 52.037 -0.027 0.000 0.635 36 A CB -0.554 18.446 19.000 0.000 0.000 0.810 36 A HN 0.204 nan 8.150 nan 0.000 0.445 37 I N -0.535 120.015 120.570 -0.034 0.000 2.202 37 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 37 I C 2.460 178.591 176.117 0.023 0.000 1.091 37 I CA 1.501 62.805 61.300 0.007 0.000 1.368 37 I CB -0.518 37.423 38.000 -0.098 0.000 1.058 37 I HN 0.406 nan 8.210 nan 0.000 0.410 38 E N 0.820 121.003 120.200 -0.028 0.000 2.097 38 E HA -0.249 4.100 4.350 -0.002 0.000 0.196 38 E C 1.287 177.882 176.600 -0.008 0.000 1.000 38 E CA 1.422 57.815 56.400 -0.011 0.000 0.804 38 E CB -0.112 29.572 29.700 -0.027 0.000 0.740 38 E HN 0.505 nan 8.360 nan 0.000 0.454 39 D N 0.043 120.419 120.400 -0.040 0.000 2.349 39 D HA -0.020 4.619 4.640 -0.002 0.000 0.224 39 D C -0.090 176.122 176.300 -0.147 0.000 1.029 39 D CA 0.306 54.265 54.000 -0.067 0.000 0.879 39 D CB 0.267 41.029 40.800 -0.062 0.000 0.906 39 D HN 0.113 nan 8.370 nan 0.000 0.528 40 K N 0.175 120.453 120.400 -0.204 0.000 3.129 40 K HA -0.190 4.129 4.320 -0.002 0.000 0.273 40 K C -0.631 175.403 176.600 -0.943 0.000 1.123 40 K CA 0.255 56.152 56.287 -0.650 0.000 0.800 40 K CB -2.482 29.766 32.500 -0.421 0.000 1.238 40 K HN 0.276 nan 8.250 nan 0.000 0.492 41 N N 0.926 119.358 118.700 -0.446 0.000 2.968 41 N HA 0.152 4.891 4.740 -0.002 0.000 0.271 41 N C 0.621 176.043 175.510 -0.147 0.000 1.174 41 N CA -0.448 52.446 53.050 -0.259 0.000 1.096 41 N CB 0.007 38.433 38.487 -0.102 0.000 1.403 41 N HN 0.168 nan 8.380 nan 0.000 0.522 42 F N 0.735 120.719 119.950 0.057 0.000 2.171 42 F HA -0.167 4.360 4.527 -0.002 0.000 0.300 42 F C 2.241 178.069 175.800 0.048 0.000 1.090 42 F CA 0.484 58.511 58.000 0.044 0.000 1.293 42 F CB 0.068 39.065 39.000 -0.006 0.000 1.013 42 F HN 0.191 nan 8.300 nan 0.000 0.486 43 K N 0.555 121.075 120.400 0.200 0.000 2.097 43 K HA -0.208 4.110 4.320 -0.002 0.000 0.206 43 K C 1.993 178.704 176.600 0.184 0.000 1.049 43 K CA 1.162 57.551 56.287 0.170 0.000 0.933 43 K CB -0.751 31.813 32.500 0.107 0.000 0.717 43 K HN 0.391 nan 8.250 nan 0.000 0.442 44 Q N 0.718 120.587 119.800 0.116 0.000 2.079 44 Q HA -0.098 4.241 4.340 -0.002 0.000 0.200 44 Q C 1.982 178.041 176.000 0.099 0.000 0.974 44 Q CA 1.154 57.007 55.803 0.084 0.000 0.840 44 Q CB 0.177 28.941 28.738 0.043 0.000 0.898 44 Q HN 0.003 nan 8.270 nan 0.000 0.430 45 V N 0.497 120.491 119.914 0.133 0.000 2.343 45 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 45 V C 2.034 178.214 176.094 0.143 0.000 1.051 45 V CA 2.027 64.419 62.300 0.153 0.000 1.036 45 V CB -0.859 31.108 31.823 0.240 0.000 0.654 45 V HN 0.505 nan 8.190 nan 0.000 0.451 46 Y N 1.565 121.866 120.300 0.001 0.000 2.097 46 Y HA -0.230 4.318 4.550 -0.002 0.000 0.282 46 Y C 2.489 178.360 175.900 -0.048 0.000 1.152 46 Y CA 1.764 59.808 58.100 -0.094 0.000 1.136 46 Y CB -0.288 38.102 38.460 -0.116 0.000 0.975 46 Y HN 0.051 nan 8.280 nan 0.000 0.498 47 K N 0.222 120.552 120.400 -0.117 0.000 2.280 47 K HA -0.132 4.187 4.320 -0.002 0.000 0.202 47 K C 1.036 177.561 176.600 -0.125 0.000 1.047 47 K CA 1.408 57.576 56.287 -0.198 0.000 0.942 47 K CB -0.429 32.053 32.500 -0.030 0.000 0.739 47 K HN 0.500 nan 8.250 nan 0.000 0.457 48 D N 0.319 120.695 120.400 -0.039 0.000 2.328 48 D HA 0.038 4.677 4.640 -0.002 0.000 0.221 48 D C -0.008 176.309 176.300 0.028 0.000 1.072 48 D CA 0.182 54.197 54.000 0.026 0.000 0.850 48 D CB 0.367 41.219 40.800 0.087 0.000 0.922 48 D HN -0.104 nan 8.370 nan 0.000 0.516 49 S N 0.217 115.885 115.700 -0.052 0.000 2.610 49 S HA 0.290 4.759 4.470 -0.002 0.000 0.273 49 S C 0.558 175.137 174.600 -0.034 0.000 1.274 49 S CA -0.765 57.419 58.200 -0.027 0.000 1.023 49 S CB 1.567 64.741 63.200 -0.042 0.000 0.962 49 S HN 0.254 nan 8.310 nan 0.000 0.523 50 S N 1.494 117.209 115.700 0.025 0.000 2.569 50 S HA 0.002 4.470 4.470 -0.002 0.000 0.274 50 S C 0.867 175.482 174.600 0.024 0.000 1.353 50 S CA -0.213 58.022 58.200 0.060 0.000 1.023 50 S CB -0.124 63.132 63.200 0.094 0.000 0.876 50 S HN 0.769 nan 8.310 nan 0.000 0.540 51 Y N 2.231 122.518 120.300 -0.022 0.000 2.165 51 Y HA -0.112 4.437 4.550 -0.002 0.000 0.286 51 Y C 1.762 177.655 175.900 -0.011 0.000 1.155 51 Y CA 1.817 59.898 58.100 -0.033 0.000 1.164 51 Y CB -0.339 38.108 38.460 -0.022 0.000 0.978 51 Y HN 0.695 nan 8.280 nan 0.000 0.513 52 I N -0.071 120.493 120.570 -0.009 0.000 2.286 52 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 52 I C 2.685 178.754 176.117 -0.079 0.000 1.104 52 I CA 1.451 62.714 61.300 -0.063 0.000 1.397 52 I CB -0.566 37.501 38.000 0.111 0.000 1.072 52 I HN 0.385 nan 8.210 nan 0.000 0.417 53 S N 0.946 116.642 115.700 -0.007 0.000 2.383 53 S HA -0.164 4.305 4.470 -0.002 0.000 0.227 53 S C 1.937 176.516 174.600 -0.034 0.000 1.026 53 S CA 0.810 59.041 58.200 0.050 0.000 0.981 53 S CB -0.357 62.933 63.200 0.150 0.000 0.818 53 S HN 0.380 nan 8.310 nan 0.000 0.472 54 K N 1.098 121.419 120.400 -0.131 0.000 2.057 54 K HA -0.002 4.317 4.320 -0.002 0.000 0.206 54 K C 2.612 179.124 176.600 -0.147 0.000 1.050 54 K CA 1.222 57.419 56.287 -0.151 0.000 0.935 54 K CB -0.486 31.858 32.500 -0.261 0.000 0.715 54 K HN 0.451 nan 8.250 nan 0.000 0.439 55 S N 1.493 117.030 115.700 -0.271 0.000 2.356 55 S HA -0.176 4.293 4.470 -0.002 0.000 0.223 55 S C 1.526 176.052 174.600 -0.123 0.000 1.032 55 S CA 1.673 59.716 58.200 -0.261 0.000 1.005 55 S CB -0.226 62.697 63.200 -0.463 0.000 0.867 55 S HN 0.177 nan 8.310 nan 0.000 0.449 56 D N 1.193 121.544 120.400 -0.080 0.000 2.117 56 D HA -0.017 4.622 4.640 -0.002 0.000 0.198 56 D C 1.889 178.192 176.300 0.004 0.000 0.982 56 D CA 0.958 54.951 54.000 -0.012 0.000 0.828 56 D CB -0.442 40.379 40.800 0.036 0.000 0.967 56 D HN 0.514 nan 8.370 nan 0.000 0.464 57 N N -0.055 118.635 118.700 -0.017 0.000 2.402 57 N HA 0.100 4.839 4.740 -0.002 0.000 0.174 57 N C 1.050 176.489 175.510 -0.120 0.000 1.027 57 N CA 0.955 53.980 53.050 -0.042 0.000 0.891 57 N CB 1.006 39.429 38.487 -0.107 0.000 1.016 57 N HN 0.170 nan 8.380 nan 0.000 0.439 58 G N 1.588 110.306 108.800 -0.137 0.000 2.721 58 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.686 58 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.686 58 G C 0.227 174.968 174.900 -0.264 0.000 1.236 58 G CA -0.146 44.868 45.100 -0.143 0.000 0.786 58 G HN 0.221 nan 8.290 nan 0.000 0.616 59 E N -0.075 119.927 120.200 -0.330 0.000 2.153 59 E HA -0.098 4.251 4.350 -0.002 0.000 0.194 59 E C 2.608 178.897 176.600 -0.518 0.000 0.988 59 E CA 1.656 57.630 56.400 -0.710 0.000 0.811 59 E CB -0.036 29.171 29.700 -0.822 0.000 0.746 59 E HN 0.494 nan 8.360 nan 0.000 0.466 60 V N 0.889 120.606 119.914 -0.329 0.000 2.295 60 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 60 V C 2.334 178.276 176.094 -0.252 0.000 1.049 60 V CA 2.156 64.306 62.300 -0.250 0.000 1.024 60 V CB -0.462 31.263 31.823 -0.163 0.000 0.648 60 V HN 0.275 nan 8.190 nan 0.000 0.447 61 E N -0.122 119.932 120.200 -0.244 0.000 2.150 61 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 61 E C 2.003 178.390 176.600 -0.353 0.000 0.985 61 E CA 1.425 57.699 56.400 -0.210 0.000 0.814 61 E CB -0.214 29.414 29.700 -0.120 0.000 0.752 61 E HN 0.575 nan 8.360 nan 0.000 0.466 62 M N -0.908 118.357 119.600 -0.559 0.000 2.476 62 M HA 0.050 4.528 4.480 -0.002 0.000 0.262 62 M C 1.511 177.533 176.300 -0.465 0.000 1.111 62 M CA 1.490 56.333 55.300 -0.761 0.000 1.127 62 M CB 0.510 32.475 32.600 -1.058 0.000 1.376 62 M HN 0.239 nan 8.290 nan 0.000 0.465 63 T N -4.286 110.011 114.554 -0.429 0.000 2.966 63 T HA 0.226 4.575 4.350 -0.002 0.000 0.254 63 T C 1.333 175.820 174.700 -0.356 0.000 0.961 63 T CA -0.183 61.712 62.100 -0.343 0.000 0.915 63 T CB 0.201 68.926 68.868 -0.239 0.000 1.186 63 T HN 0.226 nan 8.240 nan 0.000 0.505 64 E N 0.973 120.988 120.200 -0.309 0.000 2.162 64 E HA 0.236 4.585 4.350 -0.002 0.000 0.193 64 E C 2.297 178.743 176.600 -0.256 0.000 0.953 64 E CA -0.084 56.177 56.400 -0.232 0.000 0.849 64 E CB 0.165 29.767 29.700 -0.163 0.000 0.810 64 E HN 0.286 nan 8.360 nan 0.000 0.470 65 R N 1.093 121.441 120.500 -0.254 0.000 2.083 65 R HA -0.099 4.240 4.340 -0.002 0.000 0.237 65 R C -0.727 175.384 176.300 -0.316 0.000 1.137 65 R CA 1.535 57.512 56.100 -0.205 0.000 0.951 65 R CB -0.793 29.435 30.300 -0.120 0.000 0.851 65 R HN 0.036 nan 8.270 nan 0.000 0.434 66 P HA -0.173 nan 4.420 nan 0.000 0.216 66 P C 1.043 177.872 177.300 -0.785 0.000 1.150 66 P CA 1.431 64.008 63.100 -0.871 0.000 0.843 66 P CB -0.045 30.775 31.700 -1.466 0.000 0.787 67 I N -0.592 119.633 120.570 -0.574 0.000 2.163 67 I HA -0.286 3.883 4.170 -0.002 0.000 0.243 67 I C 2.181 178.276 176.117 -0.037 0.000 1.085 67 I CA 1.712 62.937 61.300 -0.125 0.000 1.347 67 I CB -0.565 37.429 38.000 -0.009 0.000 1.044 67 I HN -0.045 nan 8.210 nan 0.000 0.408 68 K N 0.658 121.010 120.400 -0.081 0.000 2.097 68 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 68 K C 2.076 178.687 176.600 0.019 0.000 1.049 68 K CA 1.314 57.591 56.287 -0.017 0.000 0.933 68 K CB -0.140 32.340 32.500 -0.033 0.000 0.717 68 K HN 0.316 nan 8.250 nan 0.000 0.442 69 I N 0.050 120.609 120.570 -0.019 0.000 2.202 69 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 69 I C 2.092 178.345 176.117 0.226 0.000 1.091 69 I CA 1.396 62.733 61.300 0.061 0.000 1.368 69 I CB -0.278 37.728 38.000 0.011 0.000 1.058 69 I HN 0.211 nan 8.210 nan 0.000 0.410 70 Y N 0.673 121.016 120.300 0.072 0.000 2.242 70 Y HA -0.225 4.324 4.550 -0.002 0.000 0.291 70 Y C 2.492 178.450 175.900 0.096 0.000 1.137 70 Y CA 0.381 58.547 58.100 0.109 0.000 1.181 70 Y CB -0.239 38.330 38.460 0.181 0.000 0.989 70 Y HN 0.276 nan 8.280 nan 0.000 0.527 71 N N 0.043 118.889 118.700 0.244 0.000 2.188 71 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 71 N C 2.021 177.608 175.510 0.130 0.000 1.018 71 N CA 1.578 54.722 53.050 0.157 0.000 0.858 71 N CB -0.560 37.996 38.487 0.115 0.000 0.989 71 N HN 0.285 nan 8.380 nan 0.000 0.426 72 S N 0.111 115.887 115.700 0.126 0.000 2.423 72 S HA 0.008 4.477 4.470 -0.002 0.000 0.231 72 S C 1.787 176.487 174.600 0.166 0.000 1.014 72 S CA 0.608 58.876 58.200 0.114 0.000 0.965 72 S CB -0.339 62.908 63.200 0.078 0.000 0.785 72 S HN 0.254 nan 8.310 nan 0.000 0.495 73 L N 0.794 122.126 121.223 0.182 0.000 2.529 73 L HA 0.333 4.672 4.340 -0.002 0.000 0.223 73 L C 1.560 178.544 176.870 0.189 0.000 1.113 73 L CA 0.305 55.285 54.840 0.234 0.000 0.861 73 L CB -0.474 41.685 42.059 0.168 0.000 1.012 73 L HN 0.578 nan 8.230 nan 0.000 0.461 74 G N 1.165 110.040 108.800 0.124 0.000 2.298 74 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.287 74 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.287 74 G C 0.104 175.027 174.900 0.038 0.000 1.075 74 G CA -0.001 45.135 45.100 0.060 0.000 0.960 74 G HN 0.064 nan 8.290 nan 0.000 0.502 75 V N -0.461 119.477 119.914 0.040 0.000 2.673 75 V HA 0.212 4.331 4.120 -0.002 0.000 0.303 75 V C 1.364 177.440 176.094 -0.030 0.000 1.046 75 V CA 1.442 63.710 62.300 -0.054 0.000 1.126 75 V CB 1.241 32.915 31.823 -0.247 0.000 0.934 75 V HN 0.654 nan 8.190 nan 0.000 0.487 76 K N 2.253 122.629 120.400 -0.041 0.000 2.446 76 K HA 0.285 4.604 4.320 -0.002 0.000 0.238 76 K C -0.257 176.330 176.600 -0.022 0.000 1.193 76 K CA -0.330 55.946 56.287 -0.018 0.000 0.782 76 K CB 0.221 32.715 32.500 -0.010 0.000 1.506 76 K HN 0.681 nan 8.250 nan 0.000 0.417 77 D N 0.057 120.446 120.400 -0.018 0.000 2.248 77 D HA 0.427 5.066 4.640 -0.002 0.000 0.246 77 D C -1.302 174.996 176.300 -0.002 0.000 1.027 77 D CA -0.474 53.521 54.000 -0.008 0.000 0.853 77 D CB 1.231 42.032 40.800 0.002 0.000 1.243 77 D HN 0.041 nan 8.370 nan 0.000 0.462 78 I N 2.883 123.461 120.570 0.014 0.000 2.436 78 I HA 0.351 4.519 4.170 -0.002 0.000 0.289 78 I C -0.655 175.491 176.117 0.049 0.000 1.010 78 I CA -0.806 60.530 61.300 0.060 0.000 1.098 78 I CB 1.641 39.695 38.000 0.089 0.000 1.266 78 I HN 0.257 nan 8.210 nan 0.000 0.434 79 N N 7.835 126.578 118.700 0.071 0.000 2.531 79 N HA 0.468 5.207 4.740 -0.002 0.000 0.268 79 N C -0.952 174.577 175.510 0.032 0.000 1.023 79 N CA -0.341 52.732 53.050 0.038 0.000 0.896 79 N CB 2.438 40.946 38.487 0.036 0.000 1.233 79 N HN 0.452 nan 8.380 nan 0.000 0.512 80 I N 2.575 123.133 120.570 -0.020 0.000 2.306 80 I HA 0.203 4.372 4.170 -0.002 0.000 0.288 80 I C 0.329 176.447 176.117 0.002 0.000 1.036 80 I CA -0.271 61.007 61.300 -0.036 0.000 1.221 80 I CB 0.664 38.615 38.000 -0.082 0.000 1.385 80 I HN 0.197 nan 8.210 nan 0.000 0.472 81 Q N 4.170 123.977 119.800 0.011 0.000 2.495 81 Q HA 0.245 4.584 4.340 -0.002 0.000 0.283 81 Q C -0.292 175.710 176.000 0.003 0.000 1.097 81 Q CA -0.931 54.876 55.803 0.008 0.000 0.836 81 Q CB 1.858 30.602 28.738 0.010 0.000 1.426 81 Q HN 0.550 nan 8.270 nan 0.000 0.459 82 D N 1.031 121.430 120.400 -0.001 0.000 2.735 82 D HA -0.168 4.471 4.640 -0.002 0.000 0.235 82 D C -1.004 175.290 176.300 -0.009 0.000 1.175 82 D CA 0.569 54.565 54.000 -0.007 0.000 0.683 82 D CB -0.157 40.639 40.800 -0.008 0.000 1.008 82 D HN 0.454 nan 8.370 nan 0.000 0.416 83 R N 1.431 121.929 120.500 -0.004 0.000 2.351 83 R HA 0.175 4.514 4.340 -0.002 0.000 0.318 83 R C 0.447 176.738 176.300 -0.016 0.000 1.055 83 R CA 0.120 56.220 56.100 0.001 0.000 0.968 83 R CB 0.579 30.887 30.300 0.013 0.000 0.974 83 R HN 0.088 nan 8.270 nan 0.000 0.439 84 K N 4.303 124.691 120.400 -0.019 0.000 2.360 84 K HA 0.245 4.564 4.320 -0.002 0.000 0.235 84 K C -0.261 176.318 176.600 -0.035 0.000 1.077 84 K CA -0.167 56.103 56.287 -0.028 0.000 1.035 84 K CB 0.609 33.093 32.500 -0.026 0.000 1.623 84 K HN 0.441 nan 8.250 nan 0.000 0.462 85 I N 2.793 123.329 120.570 -0.056 0.000 2.483 85 I HA -0.022 4.147 4.170 -0.002 0.000 0.291 85 I C 0.940 177.004 176.117 -0.088 0.000 1.112 85 I CA 0.199 61.443 61.300 -0.093 0.000 1.350 85 I CB -0.001 37.905 38.000 -0.156 0.000 1.419 85 I HN 0.469 nan 8.210 nan 0.000 0.523 86 K N 6.653 127.011 120.400 -0.071 0.000 2.772 86 K HA 0.527 4.845 4.320 -0.002 0.000 0.312 86 K C -0.131 176.427 176.600 -0.069 0.000 0.981 86 K CA -0.555 55.701 56.287 -0.052 0.000 1.289 86 K CB 0.845 33.330 32.500 -0.024 0.000 1.516 86 K HN 0.370 nan 8.250 nan 0.000 0.674 87 K N -0.568 119.814 120.400 -0.030 0.000 2.571 87 K HA 0.433 4.752 4.320 -0.002 0.000 0.289 87 K C -1.281 175.341 176.600 0.036 0.000 1.028 87 K CA -0.645 55.638 56.287 -0.006 0.000 0.895 87 K CB 1.660 34.169 32.500 0.014 0.000 1.534 87 K HN 0.535 nan 8.250 nan 0.000 0.421 93 K N 1.272 121.666 120.400 -0.010 0.000 2.583 93 K HA 0.552 4.870 4.320 -0.002 0.000 0.263 93 K C -0.472 176.103 176.600 -0.042 0.000 1.038 93 K CA -1.001 55.131 56.287 -0.259 0.000 1.031 93 K CB 1.376 33.360 32.500 -0.859 0.000 1.399 93 K HN 0.459 nan 8.250 nan 0.000 0.531 94 R N 0.810 121.283 120.500 -0.045 0.000 3.321 94 R HA 0.127 4.465 4.340 -0.002 0.000 0.285 94 R C -2.033 174.298 176.300 0.053 0.000 1.149 94 R CA -0.263 55.881 56.100 0.073 0.000 1.191 94 R CB 0.683 31.016 30.300 0.054 0.000 1.276 94 R HN 0.313 nan 8.270 nan 0.000 0.429 95 V N 3.670 123.671 119.914 0.146 0.000 2.509 95 V HA 0.384 4.503 4.120 -0.002 0.000 0.284 95 V C -0.126 175.985 176.094 0.028 0.000 1.047 95 V CA -0.308 62.054 62.300 0.103 0.000 0.952 95 V CB 1.628 33.591 31.823 0.233 0.000 0.988 95 V HN 0.629 nan 8.190 nan 0.000 0.469 96 D N 3.492 123.878 120.400 -0.023 0.000 2.471 96 D HA 0.694 5.333 4.640 -0.002 0.000 0.245 96 D C -0.128 176.127 176.300 -0.075 0.000 1.116 96 D CA 0.160 54.114 54.000 -0.077 0.000 0.853 96 D CB 2.213 42.981 40.800 -0.053 0.000 1.123 96 D HN 0.727 nan 8.370 nan 0.000 0.540 97 A N 2.330 125.071 122.820 -0.132 0.000 2.475 97 A HA 0.636 4.954 4.320 -0.002 0.000 0.281 97 A C -0.922 176.616 177.584 -0.076 0.000 1.263 97 A CA -0.595 51.392 52.037 -0.083 0.000 0.776 97 A CB 1.742 20.715 19.000 -0.045 0.000 1.347 97 A HN 0.290 nan 8.150 nan 0.000 0.443 98 Q N 0.191 119.976 119.800 -0.024 0.000 2.394 98 Q HA 0.401 4.740 4.340 -0.002 0.000 0.259 98 Q C -1.948 174.100 176.000 0.080 0.000 1.021 98 Q CA -0.049 55.763 55.803 0.015 0.000 0.805 98 Q CB 0.649 29.395 28.738 0.015 0.000 1.226 98 Q HN 0.587 nan 8.270 nan 0.000 0.476 99 Y N 3.980 124.255 120.300 -0.041 0.000 2.556 99 Y HA 0.283 4.832 4.550 -0.002 0.000 0.352 99 Y C -0.370 175.533 175.900 0.005 0.000 1.006 99 Y CA -0.549 57.554 58.100 0.005 0.000 1.277 99 Y CB 0.558 39.013 38.460 -0.007 0.000 1.136 99 Y HN 0.320 nan 8.280 nan 0.000 0.523 100 K N 7.542 128.134 120.400 0.320 0.000 2.213 100 K HA 0.529 4.848 4.320 -0.002 0.000 0.270 100 K C -1.127 175.586 176.600 0.188 0.000 1.002 100 K CA -0.523 55.870 56.287 0.177 0.000 0.868 100 K CB 1.915 34.474 32.500 0.098 0.000 1.093 100 K HN 0.605 nan 8.250 nan 0.000 0.454 101 I N 2.853 123.476 120.570 0.088 0.000 2.533 101 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 101 I C -0.825 175.294 176.117 0.005 0.000 1.056 101 I CA -1.180 60.138 61.300 0.030 0.000 1.057 101 I CB 2.015 39.983 38.000 -0.053 0.000 1.240 101 I HN 0.279 nan 8.210 nan 0.000 0.423 102 K N 3.642 124.038 120.400 -0.006 0.000 2.182 102 K HA 0.686 5.005 4.320 -0.002 0.000 0.262 102 K C -0.213 176.384 176.600 -0.004 0.000 0.957 102 K CA -0.512 55.777 56.287 0.003 0.000 0.842 102 K CB 1.874 34.377 32.500 0.005 0.000 1.099 102 K HN 0.753 nan 8.250 nan 0.000 0.438 103 T N -1.871 112.696 114.554 0.022 0.000 2.838 103 T HA 0.340 4.689 4.350 -0.002 0.000 0.292 103 T C 0.316 175.021 174.700 0.008 0.000 1.113 103 T CA -0.898 61.224 62.100 0.036 0.000 1.008 103 T CB 0.927 69.859 68.868 0.107 0.000 1.259 103 T HN 0.289 nan 8.240 nan 0.000 0.520 104 N N -0.516 118.152 118.700 -0.053 0.000 2.550 104 N HA 0.045 4.784 4.740 -0.002 0.000 0.186 104 N C 0.388 175.677 175.510 -0.368 0.000 1.110 104 N CA 0.793 53.709 53.050 -0.223 0.000 0.912 104 N CB -0.381 37.898 38.487 -0.347 0.000 0.968 104 N HN 0.618 nan 8.380 nan 0.000 0.448 105 Y N -0.577 119.684 120.300 -0.065 0.000 2.467 105 Y HA 0.402 4.951 4.550 -0.002 0.000 0.250 105 Y C 1.554 177.516 175.900 0.104 0.000 1.155 105 Y CA 0.097 58.145 58.100 -0.088 0.000 1.249 105 Y CB 0.711 39.039 38.460 -0.221 0.000 1.146 105 Y HN -0.018 nan 8.280 nan 0.000 0.524 106 G N 0.107 109.012 108.800 0.174 0.000 2.343 106 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.465 106 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.465 106 G C -1.643 173.318 174.900 0.101 0.000 1.282 106 G CA -1.251 43.935 45.100 0.144 0.000 0.996 106 G HN -0.017 nan 8.290 nan 0.000 0.521 107 N N -0.257 118.487 118.700 0.074 0.000 2.473 107 N HA 0.601 5.340 4.740 -0.002 0.000 0.291 107 N C -0.128 175.404 175.510 0.037 0.000 1.083 107 N CA -0.307 52.771 53.050 0.047 0.000 0.951 107 N CB 1.600 40.108 38.487 0.036 0.000 1.164 107 N HN 0.543 nan 8.380 nan 0.000 0.480 108 I N 0.767 121.347 120.570 0.015 0.000 2.336 108 I HA 0.174 4.343 4.170 -0.002 0.000 0.292 108 I C -0.180 175.932 176.117 -0.010 0.000 0.991 108 I CA -0.417 60.875 61.300 -0.013 0.000 1.227 108 I CB 1.144 39.111 38.000 -0.055 0.000 1.366 108 I HN 0.275 nan 8.210 nan 0.000 0.466 109 D N 7.469 127.863 120.400 -0.010 0.000 2.346 109 D HA 0.384 5.023 4.640 -0.002 0.000 0.255 109 D C -0.653 175.640 176.300 -0.010 0.000 1.276 109 D CA -0.384 53.620 54.000 0.007 0.000 0.941 109 D CB 0.916 41.725 40.800 0.016 0.000 1.199 109 D HN 0.466 nan 8.370 nan 0.000 0.537 110 R N 1.406 121.895 120.500 -0.018 0.000 2.912 110 R HA 0.449 4.787 4.340 -0.002 0.000 0.262 110 R C 0.090 176.379 176.300 -0.019 0.000 1.057 110 R CA -1.028 55.047 56.100 -0.043 0.000 0.981 110 R CB 1.640 31.874 30.300 -0.110 0.000 1.201 110 R HN 0.264 nan 8.270 nan 0.000 0.484 111 N N 1.218 119.889 118.700 -0.048 0.000 2.479 111 N HA 0.300 5.039 4.740 -0.002 0.000 0.285 111 N C -0.899 174.549 175.510 -0.103 0.000 1.075 111 N CA -0.134 52.880 53.050 -0.060 0.000 0.967 111 N CB 1.383 39.837 38.487 -0.055 0.000 1.137 111 N HN 0.349 nan 8.380 nan 0.000 0.472 112 V N 0.608 120.420 119.914 -0.170 0.000 3.102 112 V HA 0.557 4.676 4.120 -0.002 0.000 0.312 112 V C -0.735 175.121 176.094 -0.397 0.000 1.135 112 V CA -1.019 61.106 62.300 -0.292 0.000 1.022 112 V CB 1.737 33.308 31.823 -0.420 0.000 1.056 112 V HN 0.606 nan 8.190 nan 0.000 0.436 113 Q N 1.042 120.619 119.800 -0.372 0.000 2.325 113 Q HA 0.623 4.962 4.340 -0.002 0.000 0.270 113 Q C -1.821 174.056 176.000 -0.206 0.000 1.020 113 Q CA -0.162 55.492 55.803 -0.250 0.000 0.785 113 Q CB 2.702 31.381 28.738 -0.098 0.000 1.259 113 Q HN 0.747 nan 8.270 nan 0.000 0.452 114 F N 2.180 122.137 119.950 0.012 0.000 2.375 114 F HA 0.378 4.904 4.527 -0.002 0.000 0.361 114 F C 0.025 175.820 175.800 -0.008 0.000 1.117 114 F CA -1.061 56.919 58.000 -0.034 0.000 1.037 114 F CB 1.281 40.304 39.000 0.039 0.000 1.192 114 F HN 0.456 nan 8.300 nan 0.000 0.452 115 N N 3.104 121.859 118.700 0.091 0.000 2.498 115 N HA 0.514 5.253 4.740 -0.002 0.000 0.287 115 N C -1.180 174.298 175.510 -0.054 0.000 1.097 115 N CA -0.190 52.911 53.050 0.085 0.000 0.973 115 N CB 1.154 39.682 38.487 0.068 0.000 1.153 115 N HN 0.286 nan 8.380 nan 0.000 0.472 116 F N 0.046 120.049 119.950 0.089 0.000 2.598 116 F HA 0.700 5.226 4.527 -0.002 0.000 0.327 116 F C -0.169 175.825 175.800 0.324 0.000 1.057 116 F CA -0.889 57.204 58.000 0.156 0.000 0.957 116 F CB 1.620 40.627 39.000 0.013 0.000 1.278 116 F HN 0.149 nan 8.300 nan 0.000 0.484 117 V N -0.479 119.855 119.914 0.699 0.000 2.891 117 V HA 0.498 4.616 4.120 -0.002 0.000 0.304 117 V C -1.097 175.226 176.094 0.381 0.000 1.171 117 V CA -1.277 61.361 62.300 0.563 0.000 0.943 117 V CB 1.488 33.478 31.823 0.278 0.000 1.037 117 V HN 0.732 nan 8.190 nan 0.000 0.427 118 K N 2.455 122.777 120.400 -0.131 0.000 2.339 118 K HA 0.472 4.790 4.320 -0.002 0.000 0.286 118 K C -0.355 176.113 176.600 -0.219 0.000 1.050 118 K CA -0.022 55.911 56.287 -0.591 0.000 0.956 118 K CB 0.691 32.547 32.500 -1.074 0.000 0.990 118 K HN 0.918 nan 8.250 nan 0.000 0.475 119 E N 4.075 124.182 120.200 -0.154 0.000 2.316 119 E HA 0.085 4.434 4.350 -0.002 0.000 0.254 119 E C -1.542 175.005 176.600 -0.088 0.000 0.902 119 E CA -0.670 55.685 56.400 -0.075 0.000 0.801 119 E CB 1.167 30.869 29.700 0.003 0.000 1.270 119 E HN 0.664 nan 8.360 nan 0.000 0.414 120 D N 2.908 123.250 120.400 -0.097 0.000 2.980 120 D HA -0.235 4.404 4.640 -0.002 0.000 0.218 120 D C 0.718 176.962 176.300 -0.093 0.000 1.225 120 D CA 1.961 55.910 54.000 -0.085 0.000 0.804 120 D CB -0.854 39.908 40.800 -0.062 0.000 0.906 120 D HN 0.947 nan 8.370 nan 0.000 0.396 121 G N 0.052 108.771 108.800 -0.134 0.000 2.728 121 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.269 121 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.269 121 G C 0.484 175.272 174.900 -0.186 0.000 1.334 121 G CA -0.193 44.825 45.100 -0.137 0.000 0.974 121 G HN 0.534 nan 8.290 nan 0.000 0.550 122 M N 0.203 119.747 119.600 -0.094 0.000 2.165 122 M HA 0.029 4.508 4.480 -0.002 0.000 0.338 122 M C -0.170 176.109 176.300 -0.034 0.000 1.023 122 M CA 1.149 56.430 55.300 -0.031 0.000 0.920 122 M CB 0.062 32.683 32.600 0.034 0.000 1.634 122 M HN 0.399 nan 8.290 nan 0.000 0.461 123 W N 3.259 124.597 121.300 0.063 0.000 2.332 123 W HA 0.271 4.929 4.660 -0.002 0.000 0.306 123 W C 0.121 176.781 176.519 0.234 0.000 1.149 123 W CA -0.561 56.859 57.345 0.126 0.000 1.271 123 W CB 0.600 30.088 29.460 0.045 0.000 1.243 123 W HN 0.298 nan 8.180 nan 0.000 0.459 124 K N 4.020 124.707 120.400 0.478 0.000 2.123 124 K HA 0.398 4.717 4.320 -0.002 0.000 0.259 124 K C -0.430 176.339 176.600 0.283 0.000 0.960 124 K CA -1.073 55.411 56.287 0.330 0.000 0.872 124 K CB 1.874 34.475 32.500 0.168 0.000 1.079 124 K HN 0.485 nan 8.250 nan 0.000 0.440 125 L N 2.181 123.422 121.223 0.031 0.000 2.410 125 L HA 0.047 4.386 4.340 -0.002 0.000 0.273 125 L C -0.060 176.722 176.870 -0.148 0.000 1.152 125 L CA 0.022 54.607 54.840 -0.425 0.000 0.855 125 L CB 0.524 42.364 42.059 -0.365 0.000 1.129 125 L HN 0.577 nan 8.230 nan 0.000 0.463 126 D N 5.311 125.607 120.400 -0.174 0.000 2.558 126 D HA 0.045 4.684 4.640 -0.002 0.000 0.221 126 D C -0.223 176.106 176.300 0.048 0.000 1.143 126 D CA -0.297 53.706 54.000 0.003 0.000 1.010 126 D CB -0.104 40.713 40.800 0.028 0.000 1.068 126 D HN 0.379 nan 8.370 nan 0.000 0.511 127 W N 3.389 124.633 121.300 -0.093 0.000 2.293 127 W HA 0.147 4.806 4.660 -0.002 0.000 0.342 127 W C -0.039 176.472 176.519 -0.013 0.000 1.274 127 W CA 0.527 57.834 57.345 -0.063 0.000 1.290 127 W CB 0.419 29.845 29.460 -0.058 0.000 1.176 127 W HN 0.431 nan 8.180 nan 0.000 0.570 128 D N 1.020 121.024 120.400 -0.660 0.000 2.622 128 D HA 0.101 4.739 4.640 -0.002 0.000 0.255 128 D C 0.042 175.545 176.300 -1.328 0.000 1.246 128 D CA -0.648 52.990 54.000 -0.603 0.000 0.795 128 D CB 0.473 41.178 40.800 -0.159 0.000 1.369 128 D HN 0.439 nan 8.370 nan 0.000 0.425 129 H N -0.341 118.280 119.070 -0.747 0.000 2.518 129 H HA 0.019 4.573 4.556 -0.002 0.000 0.294 129 H C 1.362 176.493 175.328 -0.329 0.000 1.083 129 H CA 1.790 57.534 56.048 -0.506 0.000 1.264 129 H CB 0.060 29.738 29.762 -0.139 0.000 1.370 129 H HN 0.284 nan 8.280 nan 0.000 0.560 130 S N -0.610 114.988 115.700 -0.169 0.000 2.555 130 S HA -0.052 4.417 4.470 -0.002 0.000 0.230 130 S C 2.070 176.746 174.600 0.127 0.000 0.978 130 S CA 0.403 58.581 58.200 -0.037 0.000 0.934 130 S CB 0.003 63.188 63.200 -0.025 0.000 0.766 130 S HN 0.208 nan 8.310 nan 0.000 0.533 131 V N 1.261 121.128 119.914 -0.079 0.000 2.871 131 V HA -0.041 4.078 4.120 -0.002 0.000 0.256 131 V C 1.742 178.003 176.094 0.279 0.000 1.082 131 V CA 1.215 63.563 62.300 0.079 0.000 1.105 131 V CB -0.456 31.097 31.823 -0.450 0.000 0.713 131 V HN 0.496 nan 8.190 nan 0.000 0.473 132 I N -0.879 119.756 120.570 0.109 0.000 2.364 132 I HA 0.071 4.239 4.170 -0.002 0.000 0.241 132 I C 0.474 176.729 176.117 0.230 0.000 1.082 132 I CA 0.989 62.414 61.300 0.208 0.000 1.401 132 I CB 0.321 38.355 38.000 0.058 0.000 1.126 132 I HN 0.089 nan 8.210 nan 0.000 0.429 133 I N 2.402 122.994 120.570 0.035 0.000 2.500 133 I HA 0.279 4.448 4.170 -0.002 0.000 0.286 133 I C -2.576 173.412 176.117 -0.215 0.000 1.063 133 I CA -2.267 58.954 61.300 -0.132 0.000 1.062 133 I CB 1.698 39.681 38.000 -0.027 0.000 1.223 133 I HN -0.161 nan 8.210 nan 0.000 0.435 134 P HA 0.113 nan 4.420 nan 0.000 0.263 134 P C 0.810 177.946 177.300 -0.273 0.000 1.195 134 P CA 1.006 63.944 63.100 -0.270 0.000 0.762 134 P CB 1.035 32.552 31.700 -0.305 0.000 0.799 135 G N 2.750 111.405 108.800 -0.243 0.000 2.313 135 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.215 135 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.215 135 G C 0.215 175.043 174.900 -0.120 0.000 1.023 135 G CA 0.040 44.914 45.100 -0.377 0.000 0.626 135 G HN 0.589 nan 8.290 nan 0.000 0.503 136 M N 1.774 121.330 119.600 -0.073 0.000 2.245 136 M HA 0.465 4.943 4.480 -0.002 0.000 0.344 136 M C 0.594 176.900 176.300 0.011 0.000 1.170 136 M CA 0.728 56.030 55.300 0.003 0.000 1.135 136 M CB 0.444 33.059 32.600 0.025 0.000 1.574 136 M HN 0.500 nan 8.290 nan 0.000 0.452 137 Q N 1.969 121.748 119.800 -0.035 0.000 3.022 137 Q HA 0.465 4.804 4.340 -0.002 0.000 0.313 137 Q C -1.195 174.605 176.000 -0.333 0.000 1.018 137 Q CA -1.303 54.451 55.803 -0.081 0.000 0.799 137 Q CB 1.066 29.778 28.738 -0.044 0.000 1.498 137 Q HN 0.483 nan 8.270 nan 0.000 0.494 138 K N 1.304 121.529 120.400 -0.291 0.000 2.319 138 K HA 0.075 4.394 4.320 -0.002 0.000 0.265 138 K C -0.669 175.779 176.600 -0.252 0.000 1.000 138 K CA 0.126 56.179 56.287 -0.389 0.000 0.943 138 K CB 0.121 32.569 32.500 -0.086 0.000 0.950 138 K HN 0.496 nan 8.250 nan 0.000 0.485 139 D N 0.818 121.093 120.400 -0.209 0.000 2.723 139 D HA -0.193 4.446 4.640 -0.002 0.000 0.236 139 D C -0.605 175.633 176.300 -0.104 0.000 1.138 139 D CA 1.040 54.974 54.000 -0.109 0.000 0.676 139 D CB -0.859 39.901 40.800 -0.066 0.000 1.069 139 D HN 0.569 nan 8.370 nan 0.000 0.430 140 Q N -0.789 118.933 119.800 -0.129 0.000 2.544 140 Q HA 0.690 5.029 4.340 -0.002 0.000 0.291 140 Q C -0.206 175.769 176.000 -0.042 0.000 1.068 140 Q CA -0.815 54.936 55.803 -0.086 0.000 0.785 140 Q CB 2.431 31.114 28.738 -0.091 0.000 1.481 140 Q HN 0.192 nan 8.270 nan 0.000 0.430 141 S N -0.498 115.191 115.700 -0.019 0.000 2.651 141 S HA 0.642 5.110 4.470 -0.002 0.000 0.279 141 S C -0.988 173.651 174.600 0.065 0.000 1.148 141 S CA -0.774 57.455 58.200 0.049 0.000 0.837 141 S CB 1.050 64.317 63.200 0.112 0.000 1.138 141 S HN 0.429 nan 8.310 nan 0.000 0.478 142 I N 2.270 122.905 120.570 0.108 0.000 2.315 142 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 142 I C 0.331 176.564 176.117 0.193 0.000 1.006 142 I CA -0.199 61.158 61.300 0.095 0.000 1.265 142 I CB 0.166 38.201 38.000 0.058 0.000 1.387 142 I HN 0.750 nan 8.210 nan 0.000 0.475 143 H N 6.449 125.493 119.070 -0.044 0.000 2.472 143 H HA 0.603 5.157 4.556 -0.002 0.000 0.338 143 H C -0.666 174.603 175.328 -0.098 0.000 1.133 143 H CA -0.802 55.212 56.048 -0.056 0.000 1.216 143 H CB 2.665 32.403 29.762 -0.039 0.000 1.497 143 H HN 0.381 nan 8.280 nan 0.000 0.500 144 I N 3.563 124.105 120.570 -0.047 0.000 2.439 144 I HA 0.131 4.300 4.170 -0.002 0.000 0.283 144 I C -0.670 175.392 176.117 -0.092 0.000 1.023 144 I CA -0.543 60.660 61.300 -0.161 0.000 1.100 144 I CB 1.465 39.272 38.000 -0.321 0.000 1.238 144 I HN 0.436 nan 8.210 nan 0.000 0.445 145 E N 4.220 124.404 120.200 -0.028 0.000 2.227 145 E HA 0.345 4.694 4.350 -0.002 0.000 0.268 145 E C -1.082 175.558 176.600 0.067 0.000 0.907 145 E CA -0.976 55.434 56.400 0.015 0.000 0.786 145 E CB 2.503 32.228 29.700 0.042 0.000 1.191 145 E HN 0.419 nan 8.360 nan 0.000 0.411 146 N N 1.554 120.290 118.700 0.060 0.000 2.518 146 N HA 0.227 4.965 4.740 -0.002 0.000 0.283 146 N C -1.107 174.450 175.510 0.078 0.000 1.119 146 N CA -0.266 52.841 53.050 0.096 0.000 0.983 146 N CB 0.595 39.121 38.487 0.066 0.000 1.139 146 N HN 0.331 nan 8.380 nan 0.000 0.465 147 L N 2.748 124.024 121.223 0.088 0.000 2.313 147 L HA 0.325 4.664 4.340 -0.002 0.000 0.273 147 L C 0.050 176.951 176.870 0.052 0.000 1.028 147 L CA -1.048 53.823 54.840 0.053 0.000 0.871 147 L CB 0.810 42.889 42.059 0.033 0.000 1.242 147 L HN 0.516 nan 8.230 nan 0.000 0.434 148 K N 2.510 122.937 120.400 0.045 0.000 2.484 148 K HA 0.093 4.412 4.320 -0.002 0.000 0.280 148 K C 0.182 176.811 176.600 0.048 0.000 1.013 148 K CA 0.250 56.567 56.287 0.050 0.000 1.029 148 K CB 0.580 33.099 32.500 0.030 0.000 0.902 148 K HN 0.614 nan 8.250 nan 0.000 0.481 149 S N 2.379 118.132 115.700 0.089 0.000 2.704 149 S HA 0.583 5.052 4.470 -0.002 0.000 0.305 149 S C -0.733 173.865 174.600 -0.004 0.000 1.107 149 S CA -0.885 57.371 58.200 0.092 0.000 0.993 149 S CB 1.600 64.923 63.200 0.204 0.000 1.110 149 S HN 0.608 nan 8.310 nan 0.000 0.534 150 E N -0.099 120.005 120.200 -0.161 0.000 2.293 150 E HA 0.356 4.705 4.350 -0.002 0.000 0.270 150 E C -0.915 175.315 176.600 -0.616 0.000 0.879 150 E CA -0.802 55.344 56.400 -0.423 0.000 0.756 150 E CB 2.332 31.913 29.700 -0.198 0.000 1.208 150 E HN 0.636 nan 8.360 nan 0.000 0.428 151 R N 0.939 120.948 120.500 -0.819 0.000 2.679 151 R HA 0.186 4.525 4.340 -0.002 0.000 0.268 151 R C 0.258 176.483 176.300 -0.124 0.000 1.044 151 R CA 0.186 56.082 56.100 -0.340 0.000 1.105 151 R CB 0.422 30.649 30.300 -0.122 0.000 0.989 151 R HN 0.648 nan 8.270 nan 0.000 0.447 152 G N 2.595 111.386 108.800 -0.016 0.000 2.594 152 G HA2 0.071 4.030 3.960 -0.002 0.000 0.243 152 G HA3 0.071 4.030 3.960 -0.002 0.000 0.243 152 G C -0.693 174.205 174.900 -0.003 0.000 1.229 152 G CA -0.504 44.592 45.100 -0.006 0.000 0.843 152 G HN 0.571 nan 8.290 nan 0.000 0.578 153 K N -0.408 119.987 120.400 -0.009 0.000 2.090 153 K HA 0.450 4.769 4.320 -0.002 0.000 0.250 153 K C -0.367 176.243 176.600 0.016 0.000 1.004 153 K CA -0.334 55.951 56.287 -0.004 0.000 0.919 153 K CB 1.661 34.153 32.500 -0.014 0.000 1.045 153 K HN 0.280 nan 8.250 nan 0.000 0.471 154 I N 3.073 123.661 120.570 0.030 0.000 2.389 154 I HA 0.271 4.440 4.170 -0.002 0.000 0.288 154 I C -0.614 175.517 176.117 0.023 0.000 0.999 154 I CA -0.593 60.730 61.300 0.038 0.000 1.129 154 I CB 0.887 38.934 38.000 0.078 0.000 1.288 154 I HN 0.260 nan 8.210 nan 0.000 0.444 155 L N 4.901 126.127 121.223 0.005 0.000 2.322 155 L HA 0.524 4.862 4.340 -0.002 0.000 0.269 155 L C -0.162 176.703 176.870 -0.009 0.000 1.012 155 L CA -0.972 53.867 54.840 -0.002 0.000 0.815 155 L CB 1.606 43.659 42.059 -0.010 0.000 1.295 155 L HN 0.569 nan 8.230 nan 0.000 0.438 156 D N 0.886 121.280 120.400 -0.010 0.000 2.451 156 D HA 0.070 4.708 4.640 -0.002 0.000 0.259 156 D C 0.968 177.253 176.300 -0.025 0.000 1.201 156 D CA -0.588 53.401 54.000 -0.018 0.000 1.028 156 D CB 0.680 41.472 40.800 -0.014 0.000 1.095 156 D HN 0.596 nan 8.370 nan 0.000 0.539 157 R N -0.305 120.176 120.500 -0.031 0.000 2.200 157 R HA -0.072 4.267 4.340 -0.002 0.000 0.234 157 R C 0.103 176.379 176.300 -0.039 0.000 1.127 157 R CA 0.958 57.035 56.100 -0.039 0.000 0.989 157 R CB -0.511 29.758 30.300 -0.053 0.000 0.869 157 R HN 0.239 nan 8.270 nan 0.000 0.459 158 N N 0.890 119.570 118.700 -0.033 0.000 2.338 158 N HA 0.072 4.811 4.740 -0.002 0.000 0.251 158 N C -0.708 174.787 175.510 -0.024 0.000 1.199 158 N CA -0.122 52.908 53.050 -0.033 0.000 0.879 158 N CB 0.656 39.121 38.487 -0.036 0.000 1.159 158 N HN 0.214 nan 8.380 nan 0.000 0.514 159 N N -0.559 118.128 118.700 -0.021 0.000 2.782 159 N HA -0.141 4.598 4.740 -0.002 0.000 0.251 159 N C -0.429 175.074 175.510 -0.012 0.000 1.101 159 N CA 0.395 53.435 53.050 -0.017 0.000 0.764 159 N CB -1.596 36.880 38.487 -0.018 0.000 1.122 159 N HN 0.054 nan 8.380 nan 0.000 0.561 160 V N 1.327 121.236 119.914 -0.009 0.000 2.637 160 V HA 0.020 4.138 4.120 -0.002 0.000 0.296 160 V C 1.097 177.191 176.094 0.001 0.000 1.046 160 V CA -0.044 62.254 62.300 -0.003 0.000 1.066 160 V CB 1.034 32.858 31.823 0.001 0.000 0.968 160 V HN 0.074 nan 8.190 nan 0.000 0.483 161 E N 4.329 124.530 120.200 0.003 0.000 2.290 161 E HA 0.205 4.554 4.350 -0.002 0.000 0.277 161 E C 0.260 176.872 176.600 0.021 0.000 1.035 161 E CA -0.186 56.218 56.400 0.006 0.000 0.873 161 E CB 0.990 30.689 29.700 -0.002 0.000 1.029 161 E HN 0.548 nan 8.360 nan 0.000 0.419 162 L N 1.538 122.783 121.223 0.036 0.000 2.575 162 L HA 0.325 4.664 4.340 -0.002 0.000 0.228 162 L C 0.559 177.511 176.870 0.138 0.000 1.075 162 L CA 0.015 54.898 54.840 0.072 0.000 0.867 162 L CB 0.509 42.603 42.059 0.058 0.000 1.097 162 L HN 0.424 nan 8.230 nan 0.000 0.485 163 A N 1.113 123.980 122.820 0.077 0.000 2.465 163 A HA 0.652 4.971 4.320 -0.002 0.000 0.292 163 A C -1.212 176.338 177.584 -0.058 0.000 1.041 163 A CA -0.507 51.539 52.037 0.015 0.000 0.718 163 A CB 1.219 20.314 19.000 0.158 0.000 1.266 163 A HN 0.269 nan 8.150 nan 0.000 0.403 164 N N -0.099 118.516 118.700 -0.141 0.000 3.378 164 N HA 0.458 5.197 4.740 -0.002 0.000 0.294 164 N C -1.046 174.391 175.510 -0.122 0.000 1.544 164 N CA -0.514 52.477 53.050 -0.099 0.000 0.872 164 N CB 0.504 38.955 38.487 -0.061 0.000 1.670 164 N HN 0.202 nan 8.380 nan 0.000 0.551 165 T N -0.260 114.242 114.554 -0.087 0.000 2.749 165 T HA 0.682 5.031 4.350 -0.002 0.000 0.295 165 T C 0.368 175.028 174.700 -0.066 0.000 0.936 165 T CA 0.154 62.207 62.100 -0.077 0.000 1.060 165 T CB 0.430 69.256 68.868 -0.070 0.000 0.904 165 T HN 0.712 nan 8.240 nan 0.000 0.500 166 G N 2.043 110.805 108.800 -0.064 0.000 3.262 166 G HA2 0.686 4.645 3.960 -0.002 0.000 0.229 166 G HA3 0.686 4.645 3.960 -0.002 0.000 0.229 166 G C -0.892 173.959 174.900 -0.082 0.000 1.280 166 G CA -0.571 44.492 45.100 -0.061 0.000 0.951 166 G HN 0.575 nan 8.290 nan 0.000 0.589 167 T N -0.135 114.353 114.554 -0.110 0.000 2.856 167 T HA 0.741 5.090 4.350 -0.002 0.000 0.283 167 T C -0.266 174.270 174.700 -0.273 0.000 1.008 167 T CA 0.203 62.181 62.100 -0.203 0.000 0.997 167 T CB 1.576 70.305 68.868 -0.232 0.000 0.992 167 T HN 1.086 nan 8.240 nan 0.000 0.454 168 A N 1.972 124.551 122.820 -0.402 0.000 2.569 168 A HA 0.853 5.171 4.320 -0.002 0.000 0.290 168 A C -2.177 175.028 177.584 -0.631 0.000 1.136 168 A CA -0.822 50.980 52.037 -0.392 0.000 0.710 168 A CB 1.198 20.060 19.000 -0.230 0.000 1.303 168 A HN 0.741 nan 8.150 nan 0.000 0.413 169 Y N 0.260 120.481 120.300 -0.132 0.000 2.409 169 Y HA 0.532 5.080 4.550 -0.002 0.000 0.343 169 Y C 0.193 176.049 175.900 -0.073 0.000 0.973 169 Y CA -0.525 57.526 58.100 -0.081 0.000 1.064 169 Y CB 1.809 40.243 38.460 -0.044 0.000 1.207 169 Y HN 0.655 nan 8.280 nan 0.000 0.452 170 E N 3.611 123.887 120.200 0.126 0.000 2.174 170 E HA 0.480 4.828 4.350 -0.002 0.000 0.282 170 E C -0.946 175.834 176.600 0.300 0.000 0.992 170 E CA -0.380 56.131 56.400 0.186 0.000 0.803 170 E CB 1.272 31.142 29.700 0.284 0.000 1.090 170 E HN 0.499 nan 8.360 nan 0.000 0.396 171 I N 2.439 123.165 120.570 0.260 0.000 2.377 171 I HA 0.576 4.745 4.170 -0.002 0.000 0.293 171 I C 0.618 176.910 176.117 0.291 0.000 0.987 171 I CA -0.394 61.071 61.300 0.276 0.000 1.185 171 I CB 1.718 39.839 38.000 0.201 0.000 1.341 171 I HN 0.587 nan 8.210 nan 0.000 0.455 172 G N 5.970 115.002 108.800 0.386 0.000 2.650 172 G HA2 0.706 4.665 3.960 -0.002 0.000 0.310 172 G HA3 0.706 4.665 3.960 -0.002 0.000 0.310 172 G C -1.541 173.470 174.900 0.186 0.000 1.270 172 G CA -0.543 44.643 45.100 0.143 0.000 0.810 172 G HN 0.408 nan 8.290 nan 0.000 0.493 173 I N 0.052 120.618 120.570 -0.008 0.000 2.545 173 I HA 0.463 4.632 4.170 -0.002 0.000 0.292 173 I C -0.665 175.497 176.117 0.074 0.000 1.040 173 I CA -1.080 60.261 61.300 0.068 0.000 1.068 173 I CB 2.534 40.537 38.000 0.005 0.000 1.251 173 I HN 0.148 nan 8.210 nan 0.000 0.424 174 V N 8.021 128.027 119.914 0.153 0.000 2.350 174 V HA 0.192 4.310 4.120 -0.002 0.000 0.276 174 V C -1.557 174.584 176.094 0.079 0.000 1.028 174 V CA -1.361 61.018 62.300 0.131 0.000 0.860 174 V CB 1.385 33.298 31.823 0.151 0.000 0.990 174 V HN 0.612 nan 8.190 nan 0.000 0.453 175 P HA -0.277 nan 4.420 nan 0.000 0.219 175 P C 1.613 178.936 177.300 0.039 0.000 1.161 175 P CA 1.678 64.801 63.100 0.039 0.000 0.909 175 P CB 0.063 31.766 31.700 0.004 0.000 0.793 176 K N -1.370 119.046 120.400 0.026 0.000 2.360 176 K HA -0.139 4.180 4.320 -0.002 0.000 0.201 176 K C 1.149 177.749 176.600 0.000 0.000 1.046 176 K CA 1.590 57.882 56.287 0.009 0.000 0.940 176 K CB -0.603 31.900 32.500 0.004 0.000 0.748 176 K HN 0.142 nan 8.250 nan 0.000 0.465 177 N N 0.561 119.275 118.700 0.022 0.000 2.388 177 N HA 0.052 4.791 4.740 -0.002 0.000 0.176 177 N C -0.326 175.218 175.510 0.057 0.000 1.062 177 N CA 0.248 53.299 53.050 0.002 0.000 0.895 177 N CB 0.767 39.275 38.487 0.034 0.000 1.018 177 N HN -0.035 nan 8.380 nan 0.000 0.456 178 V N 1.297 121.273 119.914 0.103 0.000 2.495 178 V HA 0.312 4.431 4.120 -0.002 0.000 0.298 178 V C -0.081 176.078 176.094 0.108 0.000 1.031 178 V CA -0.829 61.566 62.300 0.159 0.000 0.871 178 V CB 1.911 33.873 31.823 0.232 0.000 0.988 178 V HN -0.029 nan 8.190 nan 0.000 0.432 179 S N 3.662 119.409 115.700 0.077 0.000 2.523 179 S HA 0.221 4.689 4.470 -0.002 0.000 0.275 179 S C 1.011 175.497 174.600 -0.190 0.000 1.281 179 S CA -0.729 57.451 58.200 -0.032 0.000 1.050 179 S CB 0.968 64.163 63.200 -0.009 0.000 0.937 179 S HN 0.731 nan 8.310 nan 0.000 0.492 180 K N 2.031 122.173 120.400 -0.430 0.000 2.442 180 K HA -0.096 4.223 4.320 -0.002 0.000 0.198 180 K C 1.489 177.740 176.600 -0.582 0.000 1.044 180 K CA 0.872 56.535 56.287 -1.039 0.000 0.948 180 K CB -0.038 32.011 32.500 -0.750 0.000 0.762 180 K HN 0.479 nan 8.250 nan 0.000 0.472 181 K N 0.789 121.048 120.400 -0.235 0.000 2.097 181 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 181 K C 1.121 177.736 176.600 0.026 0.000 1.050 181 K CA 1.192 57.431 56.287 -0.080 0.000 0.938 181 K CB 0.087 32.572 32.500 -0.025 0.000 0.718 181 K HN 0.135 nan 8.250 nan 0.000 0.442 182 D N -0.203 120.254 120.400 0.095 0.000 2.363 182 D HA -0.081 4.558 4.640 -0.002 0.000 0.220 182 D C 1.444 177.931 176.300 0.313 0.000 0.994 182 D CA 0.564 54.734 54.000 0.283 0.000 0.890 182 D CB 0.042 41.113 40.800 0.451 0.000 0.906 182 D HN 0.142 nan 8.370 nan 0.000 0.530 183 Y N 2.009 122.352 120.300 0.072 0.000 2.081 183 Y HA -0.222 4.327 4.550 -0.002 0.000 0.280 183 Y C 2.257 178.172 175.900 0.026 0.000 1.163 183 Y CA 0.599 58.721 58.100 0.037 0.000 1.135 183 Y CB -0.701 37.772 38.460 0.022 0.000 0.970 183 Y HN 0.007 nan 8.280 nan 0.000 0.498 184 K N -0.220 120.307 120.400 0.211 0.000 2.034 184 K HA -0.236 4.083 4.320 -0.002 0.000 0.214 184 K C 2.380 179.025 176.600 0.076 0.000 1.051 184 K CA 1.696 58.054 56.287 0.119 0.000 0.931 184 K CB -0.549 32.008 32.500 0.096 0.000 0.715 184 K HN 0.265 nan 8.250 nan 0.000 0.446 185 A N 1.370 124.240 122.820 0.084 0.000 1.902 185 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 185 A C 2.186 179.713 177.584 -0.095 0.000 1.181 185 A CA 1.376 53.419 52.037 0.010 0.000 0.623 185 A CB -0.630 18.427 19.000 0.096 0.000 0.818 185 A HN 0.210 nan 8.150 nan 0.000 0.443 186 I N -0.218 120.311 120.570 -0.068 0.000 2.179 186 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 186 I C 3.005 179.132 176.117 0.016 0.000 1.088 186 I CA 1.092 62.430 61.300 0.064 0.000 1.357 186 I CB -0.432 37.603 38.000 0.059 0.000 1.051 186 I HN 0.353 nan 8.210 nan 0.000 0.409 187 A N 0.884 123.707 122.820 0.006 0.000 1.883 187 A HA -0.299 4.020 4.320 -0.002 0.000 0.217 187 A C 2.408 179.964 177.584 -0.047 0.000 1.186 187 A CA 2.217 54.251 52.037 -0.004 0.000 0.624 187 A CB -0.679 18.333 19.000 0.020 0.000 0.822 187 A HN 0.386 nan 8.150 nan 0.000 0.444 188 K N -0.446 119.921 120.400 -0.056 0.000 2.001 188 K HA -0.284 4.035 4.320 -0.002 0.000 0.214 188 K C 2.077 178.580 176.600 -0.162 0.000 1.050 188 K CA 2.117 58.354 56.287 -0.084 0.000 0.934 188 K CB -0.229 32.233 32.500 -0.062 0.000 0.718 188 K HN 0.393 nan 8.250 nan 0.000 0.443 189 E N 0.953 120.983 120.200 -0.284 0.000 2.085 189 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 189 E C 1.604 177.976 176.600 -0.380 0.000 0.994 189 E CA 1.439 57.539 56.400 -0.500 0.000 0.801 189 E CB -0.160 28.797 29.700 -1.237 0.000 0.743 189 E HN 0.464 nan 8.360 nan 0.000 0.453 190 L N 0.250 121.322 121.223 -0.252 0.000 2.629 190 L HA 0.191 4.530 4.340 -0.002 0.000 0.230 190 L C 0.177 176.997 176.870 -0.083 0.000 1.151 190 L CA 0.232 54.997 54.840 -0.124 0.000 0.924 190 L CB -0.191 41.854 42.059 -0.024 0.000 1.137 190 L HN -0.046 nan 8.230 nan 0.000 0.457 191 S N 1.205 116.846 115.700 -0.097 0.000 3.559 191 S HA -0.173 4.296 4.470 -0.002 0.000 0.369 191 S C 0.100 174.656 174.600 -0.073 0.000 0.987 191 S CA 1.035 59.188 58.200 -0.079 0.000 1.187 191 S CB -1.946 61.208 63.200 -0.078 0.000 0.914 191 S HN 0.623 nan 8.310 nan 0.000 0.480 192 I N -2.683 117.856 120.570 -0.052 0.000 3.042 192 I HA 0.838 5.007 4.170 -0.002 0.000 0.310 192 I C 0.218 176.338 176.117 0.004 0.000 1.117 192 I CA -1.149 60.121 61.300 -0.049 0.000 1.003 192 I CB 2.219 40.218 38.000 -0.002 0.000 1.228 192 I HN 0.171 nan 8.210 nan 0.000 0.443 193 S N 1.075 116.794 115.700 0.031 0.000 2.584 193 S HA 0.237 4.706 4.470 -0.002 0.000 0.273 193 S C 0.643 175.297 174.600 0.090 0.000 1.311 193 S CA -0.278 57.956 58.200 0.056 0.000 1.034 193 S CB 1.642 64.873 63.200 0.052 0.000 0.939 193 S HN 0.883 nan 8.310 nan 0.000 0.513 194 E N 0.910 121.146 120.200 0.061 0.000 2.150 194 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 194 E C 0.632 177.260 176.600 0.047 0.000 0.985 194 E CA 1.362 57.796 56.400 0.057 0.000 0.814 194 E CB -0.103 29.647 29.700 0.083 0.000 0.752 194 E HN 0.781 nan 8.360 nan 0.000 0.466 195 D N -0.413 120.022 120.400 0.059 0.000 2.144 195 D HA -0.181 4.457 4.640 -0.002 0.000 0.199 195 D C 1.495 177.820 176.300 0.042 0.000 0.984 195 D CA 0.786 54.814 54.000 0.048 0.000 0.834 195 D CB -0.393 40.439 40.800 0.052 0.000 0.955 195 D HN 0.262 nan 8.370 nan 0.000 0.465 196 Y N 1.428 121.700 120.300 -0.047 0.000 2.114 196 Y HA -0.181 4.368 4.550 -0.002 0.000 0.284 196 Y C 2.056 177.894 175.900 -0.102 0.000 1.143 196 Y CA 1.266 59.329 58.100 -0.062 0.000 1.135 196 Y CB -0.535 37.891 38.460 -0.057 0.000 0.980 196 Y HN -0.078 nan 8.280 nan 0.000 0.499 197 I N 0.254 120.669 120.570 -0.258 0.000 2.118 197 I HA -0.389 3.780 4.170 -0.002 0.000 0.241 197 I C 2.300 178.153 176.117 -0.439 0.000 1.070 197 I CA 2.022 63.041 61.300 -0.467 0.000 1.327 197 I CB -0.487 37.223 38.000 -0.483 0.000 1.034 197 I HN 0.183 nan 8.210 nan 0.000 0.405 198 K N 0.130 120.386 120.400 -0.241 0.000 2.103 198 K HA -0.268 4.051 4.320 -0.002 0.000 0.207 198 K C 2.122 178.633 176.600 -0.148 0.000 1.048 198 K CA 1.384 57.610 56.287 -0.102 0.000 0.930 198 K CB -0.193 32.324 32.500 0.028 0.000 0.716 198 K HN 0.162 nan 8.250 nan 0.000 0.444 199 Q N 0.925 120.615 119.800 -0.184 0.000 2.079 199 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 199 Q C 1.955 177.802 176.000 -0.255 0.000 0.974 199 Q CA 1.635 57.334 55.803 -0.174 0.000 0.840 199 Q CB -0.062 28.607 28.738 -0.115 0.000 0.898 199 Q HN 0.207 nan 8.270 nan 0.000 0.430 200 Q N -0.731 118.822 119.800 -0.412 0.000 2.084 200 Q HA -0.066 4.273 4.340 -0.002 0.000 0.202 200 Q C 1.786 177.558 176.000 -0.380 0.000 0.978 200 Q CA 1.245 56.801 55.803 -0.411 0.000 0.844 200 Q CB -0.226 28.175 28.738 -0.562 0.000 0.898 200 Q HN 0.442 nan 8.270 nan 0.000 0.426 201 M N 0.314 119.711 119.600 -0.339 0.000 2.476 201 M HA -0.085 4.393 4.480 -0.002 0.000 0.262 201 M C 1.220 177.361 176.300 -0.264 0.000 1.079 201 M CA 0.923 56.053 55.300 -0.284 0.000 1.104 201 M CB -0.863 31.636 32.600 -0.169 0.000 1.409 201 M HN 0.095 nan 8.290 nan 0.000 0.467 202 D N 0.349 120.607 120.400 -0.236 0.000 2.323 202 D HA -0.039 4.599 4.640 -0.002 0.000 0.209 202 D C 0.329 176.481 176.300 -0.247 0.000 0.973 202 D CA 0.178 54.062 54.000 -0.193 0.000 0.874 202 D CB 0.264 40.989 40.800 -0.126 0.000 0.930 202 D HN 0.362 nan 8.370 nan 0.000 0.521 203 Q N 0.303 119.885 119.800 -0.364 0.000 2.326 203 Q HA -0.070 4.269 4.340 -0.002 0.000 0.314 203 Q C 1.077 176.794 176.000 -0.471 0.000 1.091 203 Q CA 0.531 56.067 55.803 -0.446 0.000 0.974 203 Q CB 0.326 28.615 28.738 -0.748 0.000 1.220 203 Q HN 0.379 nan 8.270 nan 0.000 0.398 204 N N 2.159 120.719 118.700 -0.232 0.000 2.205 204 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 204 N C 1.115 176.587 175.510 -0.065 0.000 1.015 204 N CA 1.721 54.712 53.050 -0.098 0.000 0.862 204 N CB -0.341 38.167 38.487 0.034 0.000 0.986 204 N HN 0.797 nan 8.380 nan 0.000 0.429 205 W N 0.202 121.494 121.300 -0.014 0.000 2.937 205 W HA 0.367 5.026 4.660 -0.003 0.000 0.245 205 W C -0.705 175.806 176.519 -0.013 0.000 1.306 205 W CA -0.556 56.782 57.345 -0.011 0.000 1.470 205 W CB -0.827 28.627 29.460 -0.009 0.000 1.132 205 W HN -0.204 nan 8.180 nan 0.000 0.675 206 V N 4.799 124.426 119.914 -0.478 0.000 2.421 206 V HA -0.024 4.095 4.120 -0.002 0.000 0.271 206 V C 0.511 176.525 176.094 -0.132 0.000 1.031 206 V CA 0.419 62.487 62.300 -0.387 0.000 1.032 206 V CB 0.179 31.656 31.823 -0.577 0.000 1.009 206 V HN 0.013 nan 8.190 nan 0.000 0.477 207 Q N 2.626 122.414 119.800 -0.020 0.000 2.169 207 Q HA 0.258 4.597 4.340 -0.002 0.000 0.234 207 Q C 0.895 176.892 176.000 -0.004 0.000 0.980 207 Q CA -0.662 55.143 55.803 0.004 0.000 0.941 207 Q CB 0.930 29.696 28.738 0.046 0.000 1.199 207 Q HN 0.682 nan 8.270 nan 0.000 0.496 208 D N 0.601 121.002 120.400 0.002 0.000 2.221 208 D HA -0.166 4.472 4.640 -0.002 0.000 0.204 208 D C 0.469 176.783 176.300 0.022 0.000 0.982 208 D CA 1.275 55.277 54.000 0.004 0.000 0.857 208 D CB 0.258 41.059 40.800 0.002 0.000 0.934 208 D HN 0.514 nan 8.370 nan 0.000 0.475 209 D N -1.385 119.038 120.400 0.038 0.000 2.424 209 D HA 0.022 4.660 4.640 -0.002 0.000 0.220 209 D C -0.451 175.905 176.300 0.094 0.000 1.150 209 D CA -0.168 53.867 54.000 0.057 0.000 0.831 209 D CB -0.455 40.373 40.800 0.047 0.000 0.981 209 D HN -0.119 nan 8.370 nan 0.000 0.500 210 T N 1.075 115.688 114.554 0.098 0.000 2.806 210 T HA 0.267 4.616 4.350 -0.002 0.000 0.290 210 T C -0.381 174.428 174.700 0.181 0.000 0.966 210 T CA -0.628 61.566 62.100 0.157 0.000 1.060 210 T CB 0.783 69.745 68.868 0.157 0.000 0.927 210 T HN 0.107 nan 8.240 nan 0.000 0.485 211 F N 4.466 124.478 119.950 0.103 0.000 2.456 211 F HA 0.472 4.998 4.527 -0.002 0.000 0.358 211 F C -0.624 175.253 175.800 0.128 0.000 1.095 211 F CA -0.986 57.068 58.000 0.091 0.000 1.216 211 F CB 0.409 39.458 39.000 0.083 0.000 1.125 211 F HN 0.244 nan 8.300 nan 0.000 0.549 212 V N 8.683 128.151 119.914 -0.743 0.000 2.376 212 V HA 0.332 4.451 4.120 -0.002 0.000 0.287 212 V C -2.162 173.384 176.094 -0.914 0.000 1.015 212 V CA -1.759 60.158 62.300 -0.638 0.000 0.834 212 V CB 1.269 32.870 31.823 -0.371 0.000 1.001 212 V HN 0.670 nan 8.190 nan 0.000 0.428 213 P HA 0.247 nan 4.420 nan 0.000 0.271 213 P C 0.143 177.354 177.300 -0.148 0.000 1.216 213 P CA 0.067 62.913 63.100 -0.423 0.000 0.776 213 P CB 1.866 33.504 31.700 -0.102 0.000 0.881 214 L N 1.216 122.427 121.223 -0.020 0.000 2.624 214 L HA 0.340 4.679 4.340 -0.002 0.000 0.222 214 L C 1.232 178.227 176.870 0.209 0.000 1.046 214 L CA 0.549 55.455 54.840 0.110 0.000 0.872 214 L CB 0.116 42.211 42.059 0.059 0.000 1.190 214 L HN 0.410 nan 8.230 nan 0.000 0.487 215 K N -0.278 120.196 120.400 0.124 0.000 2.546 215 K HA 0.393 4.712 4.320 -0.002 0.000 0.264 215 K C -1.438 175.184 176.600 0.037 0.000 0.937 215 K CA -0.399 55.937 56.287 0.081 0.000 0.833 215 K CB 2.624 35.165 32.500 0.068 0.000 1.378 215 K HN -0.267 nan 8.250 nan 0.000 0.432 216 T N 1.988 116.505 114.554 -0.062 0.000 2.823 216 T HA 0.488 4.836 4.350 -0.002 0.000 0.279 216 T C -0.805 173.714 174.700 -0.302 0.000 0.998 216 T CA -0.670 61.275 62.100 -0.257 0.000 0.994 216 T CB 1.187 69.711 68.868 -0.574 0.000 0.960 216 T HN 0.398 nan 8.240 nan 0.000 0.448 217 V N 1.387 121.201 119.914 -0.165 0.000 2.914 217 V HA 0.713 4.832 4.120 -0.002 0.000 0.314 217 V C 0.992 177.125 176.094 0.065 0.000 1.084 217 V CA -1.039 61.277 62.300 0.027 0.000 0.963 217 V CB 2.096 33.976 31.823 0.095 0.000 1.025 217 V HN 0.575 nan 8.190 nan 0.000 0.432 218 K N 2.293 122.804 120.400 0.184 0.000 2.025 218 K HA 0.122 4.440 4.320 -0.002 0.000 0.207 218 K C 0.668 177.363 176.600 0.158 0.000 1.049 218 K CA 1.710 58.033 56.287 0.060 0.000 0.933 218 K CB -0.105 32.275 32.500 -0.200 0.000 0.714 218 K HN 0.833 nan 8.250 nan 0.000 0.438 219 K N -0.291 120.190 120.400 0.134 0.000 2.340 219 K HA 0.353 4.672 4.320 -0.002 0.000 0.244 219 K C -0.573 175.996 176.600 -0.051 0.000 0.973 219 K CA -0.865 55.469 56.287 0.078 0.000 0.828 219 K CB 1.730 34.266 32.500 0.060 0.000 1.226 219 K HN -0.120 nan 8.250 nan 0.000 0.437 220 M N 3.649 123.097 119.600 -0.253 0.000 2.628 220 M HA 0.089 4.568 4.480 -0.002 0.000 0.327 220 M C -0.919 175.303 176.300 -0.131 0.000 1.223 220 M CA -0.948 54.195 55.300 -0.262 0.000 1.221 220 M CB -0.120 32.161 32.600 -0.532 0.000 1.202 220 M HN 0.677 nan 8.290 nan 0.000 0.473 221 D N 0.873 121.260 120.400 -0.021 0.000 2.368 221 D HA -0.015 4.623 4.640 -0.002 0.000 0.240 221 D C 0.995 177.254 176.300 -0.068 0.000 1.169 221 D CA -0.074 53.924 54.000 -0.003 0.000 0.906 221 D CB 0.775 41.682 40.800 0.177 0.000 1.187 221 D HN 0.545 nan 8.370 nan 0.000 0.435 222 E N 0.316 120.385 120.200 -0.219 0.000 2.171 222 E HA -0.328 4.021 4.350 -0.002 0.000 0.197 222 E C 1.471 177.974 176.600 -0.161 0.000 0.997 222 E CA 1.444 57.701 56.400 -0.237 0.000 0.810 222 E CB -0.827 28.668 29.700 -0.342 0.000 0.738 222 E HN 0.613 nan 8.360 nan 0.000 0.467 223 Y N 0.308 120.624 120.300 0.026 0.000 2.097 223 Y HA -0.113 4.436 4.550 -0.002 0.000 0.282 223 Y C 2.235 178.182 175.900 0.078 0.000 1.152 223 Y CA 1.092 59.218 58.100 0.044 0.000 1.136 223 Y CB -0.821 37.655 38.460 0.027 0.000 0.975 223 Y HN 0.117 nan 8.280 nan 0.000 0.498 224 L N -0.741 120.625 121.223 0.237 0.000 2.156 224 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 224 L C 2.547 179.536 176.870 0.197 0.000 1.095 224 L CA 1.602 56.567 54.840 0.208 0.000 0.770 224 L CB -1.045 41.097 42.059 0.139 0.000 0.914 224 L HN 0.230 nan 8.230 nan 0.000 0.439 225 S N -0.864 114.894 115.700 0.095 0.000 2.382 225 S HA -0.182 4.287 4.470 -0.002 0.000 0.228 225 S C 1.656 176.297 174.600 0.068 0.000 1.027 225 S CA 1.551 59.778 58.200 0.045 0.000 0.991 225 S CB -0.283 62.904 63.200 -0.022 0.000 0.823 225 S HN 0.545 nan 8.310 nan 0.000 0.469 226 D N 0.293 120.751 120.400 0.097 0.000 2.123 226 D HA -0.041 4.598 4.640 -0.002 0.000 0.200 226 D C 1.553 177.949 176.300 0.160 0.000 0.976 226 D CA 0.793 54.851 54.000 0.096 0.000 0.831 226 D CB -0.569 40.294 40.800 0.104 0.000 0.974 226 D HN 0.502 nan 8.370 nan 0.000 0.469 227 F N 2.080 122.099 119.950 0.114 0.000 2.126 227 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 227 F C 2.143 178.079 175.800 0.226 0.000 1.096 227 F CA 1.559 59.675 58.000 0.194 0.000 1.255 227 F CB -0.313 38.763 39.000 0.126 0.000 0.997 227 F HN -0.064 nan 8.300 nan 0.000 0.479 228 A N -0.130 122.693 122.820 0.004 0.000 1.930 228 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 228 A C 2.305 179.822 177.584 -0.112 0.000 1.175 228 A CA 1.717 53.698 52.037 -0.093 0.000 0.627 228 A CB -0.762 18.262 19.000 0.041 0.000 0.815 228 A HN 0.473 nan 8.150 nan 0.000 0.443 229 K N -0.490 119.859 120.400 -0.084 0.000 2.155 229 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 229 K C 1.584 177.999 176.600 -0.309 0.000 1.052 229 K CA 1.042 57.253 56.287 -0.127 0.000 0.948 229 K CB 0.050 32.512 32.500 -0.065 0.000 0.728 229 K HN 0.202 nan 8.250 nan 0.000 0.448 230 K N -0.205 120.019 120.400 -0.292 0.000 2.103 230 K HA -0.075 4.243 4.320 -0.002 0.000 0.204 230 K C 1.442 177.577 176.600 -0.775 0.000 1.052 230 K CA 1.189 57.192 56.287 -0.473 0.000 0.945 230 K CB -0.125 32.158 32.500 -0.360 0.000 0.722 230 K HN 0.167 nan 8.250 nan 0.000 0.443 231 F N 0.445 120.078 119.950 -0.528 0.000 2.695 231 F HA 0.166 4.692 4.527 -0.002 0.000 0.303 231 F C 0.002 175.642 175.800 -0.268 0.000 1.091 231 F CA -0.182 57.563 58.000 -0.425 0.000 1.300 231 F CB -0.105 38.568 39.000 -0.545 0.000 1.071 231 F HN 0.120 nan 8.300 nan 0.000 0.578 232 H N -0.053 119.008 119.070 -0.015 0.000 2.839 232 H HA -0.144 4.410 4.556 -0.002 0.000 0.298 232 H C 0.168 175.520 175.328 0.041 0.000 1.224 232 H CA 0.223 56.275 56.048 0.007 0.000 1.144 232 H CB -1.941 27.827 29.762 0.010 0.000 1.372 232 H HN 0.236 nan 8.280 nan 0.000 0.408 233 L N 0.436 121.714 121.223 0.091 0.000 2.439 233 L HA 0.297 4.636 4.340 -0.002 0.000 0.261 233 L C 1.150 178.104 176.870 0.140 0.000 1.153 233 L CA 0.054 54.965 54.840 0.119 0.000 0.808 233 L CB 0.894 42.998 42.059 0.074 0.000 1.126 233 L HN 0.024 nan 8.230 nan 0.000 0.460 234 T N -0.015 114.666 114.554 0.213 0.000 2.895 234 T HA 0.478 4.827 4.350 -0.002 0.000 0.283 234 T C -0.049 174.716 174.700 0.108 0.000 1.014 234 T CA -0.593 61.590 62.100 0.137 0.000 1.037 234 T CB 1.588 70.546 68.868 0.151 0.000 1.006 234 T HN 0.740 nan 8.240 nan 0.000 0.468 235 T N 0.360 114.894 114.554 -0.033 0.000 2.829 235 T HA 0.667 5.016 4.350 -0.002 0.000 0.280 235 T C -0.640 173.961 174.700 -0.165 0.000 0.999 235 T CA -1.007 61.087 62.100 -0.010 0.000 0.983 235 T CB 1.207 70.103 68.868 0.046 0.000 0.968 235 T HN 0.475 nan 8.240 nan 0.000 0.446 236 N N 1.494 120.109 118.700 -0.141 0.000 2.461 236 N HA 0.236 4.975 4.740 -0.002 0.000 0.284 236 N C -0.901 174.575 175.510 -0.056 0.000 1.049 236 N CA -0.614 52.309 53.050 -0.212 0.000 0.889 236 N CB 2.028 40.220 38.487 -0.492 0.000 1.365 236 N HN 0.884 nan 8.380 nan 0.000 0.499 237 E N 2.224 122.382 120.200 -0.070 0.000 2.384 237 E HA 0.223 4.571 4.350 -0.002 0.000 0.266 237 E C -0.898 175.586 176.600 -0.193 0.000 1.012 237 E CA 0.188 56.451 56.400 -0.229 0.000 0.901 237 E CB 0.633 30.221 29.700 -0.187 0.000 0.967 237 E HN 0.487 nan 8.360 nan 0.000 0.435 238 T N 2.911 117.315 114.554 -0.250 0.000 2.864 238 T HA 0.243 4.592 4.350 -0.002 0.000 0.299 238 T C -1.291 173.322 174.700 -0.145 0.000 1.166 238 T CA -0.710 61.304 62.100 -0.142 0.000 1.007 238 T CB 1.309 70.128 68.868 -0.082 0.000 1.219 238 T HN 0.555 nan 8.240 nan 0.000 0.506 239 E N 1.138 121.290 120.200 -0.080 0.000 2.301 239 E HA 0.580 4.929 4.350 -0.002 0.000 0.275 239 E C -0.906 175.681 176.600 -0.021 0.000 1.030 239 E CA -0.405 55.959 56.400 -0.061 0.000 0.852 239 E CB 1.528 31.203 29.700 -0.042 0.000 1.060 239 E HN 0.448 nan 8.360 nan 0.000 0.401 240 S N 1.597 117.294 115.700 -0.005 0.000 2.547 240 S HA 0.347 4.816 4.470 -0.002 0.000 0.270 240 S C -1.283 173.349 174.600 0.053 0.000 1.150 240 S CA -0.949 57.296 58.200 0.075 0.000 0.850 240 S CB 1.156 64.451 63.200 0.158 0.000 1.118 240 S HN 0.452 nan 8.310 nan 0.000 0.461 241 R N 2.393 122.938 120.500 0.076 0.000 2.504 241 R HA 0.257 4.596 4.340 -0.002 0.000 0.291 241 R C -0.401 175.825 176.300 -0.122 0.000 0.974 241 R CA 0.706 56.779 56.100 -0.046 0.000 1.077 241 R CB -0.526 29.778 30.300 0.007 0.000 0.926 241 R HN 0.631 nan 8.270 nan 0.000 0.407 242 N N 2.544 121.059 118.700 -0.308 0.000 2.269 242 N HA 0.308 5.047 4.740 -0.002 0.000 0.304 242 N C -1.859 173.340 175.510 -0.519 0.000 1.072 242 N CA -0.578 52.335 53.050 -0.227 0.000 0.802 242 N CB 0.846 39.291 38.487 -0.069 0.000 1.348 242 N HN 0.469 nan 8.380 nan 0.000 0.484 243 Y N 2.703 123.120 120.300 0.195 0.000 2.447 243 Y HA 0.362 4.911 4.550 -0.002 0.000 0.325 243 Y C -1.740 174.200 175.900 0.068 0.000 0.976 243 Y CA -1.737 56.400 58.100 0.062 0.000 1.280 243 Y CB 2.032 40.456 38.460 -0.060 0.000 1.104 243 Y HN 0.615 nan 8.280 nan 0.000 0.486 244 P HA -0.156 nan 4.420 nan 0.000 0.219 244 P C 1.082 178.426 177.300 0.074 0.000 1.146 244 P CA 1.404 64.558 63.100 0.092 0.000 0.808 244 P CB 0.399 32.131 31.700 0.053 0.000 0.779 245 L N -1.882 119.374 121.223 0.054 0.000 2.591 245 L HA 0.037 4.375 4.340 -0.002 0.000 0.228 245 L C 0.923 177.752 176.870 -0.069 0.000 1.133 245 L CA 0.421 55.256 54.840 -0.009 0.000 0.880 245 L CB -0.608 41.427 42.059 -0.039 0.000 1.033 245 L HN 0.069 nan 8.230 nan 0.000 0.450 246 E N 0.388 120.579 120.200 -0.015 0.000 3.304 246 E HA -0.379 3.970 4.350 -0.002 0.000 0.365 246 E C 1.009 177.451 176.600 -0.263 0.000 1.512 246 E CA 1.612 57.969 56.400 -0.071 0.000 1.642 246 E CB -0.957 28.737 29.700 -0.010 0.000 1.738 246 E HN 0.277 nan 8.360 nan 0.000 0.483 247 K N 1.232 121.441 120.400 -0.318 0.000 2.442 247 K HA 0.099 4.418 4.320 -0.002 0.000 0.198 247 K C 1.963 178.110 176.600 -0.756 0.000 1.042 247 K CA 0.877 56.886 56.287 -0.464 0.000 0.958 247 K CB -0.110 32.228 32.500 -0.271 0.000 0.766 247 K HN 0.442 nan 8.250 nan 0.000 0.474 248 A N 1.245 123.530 122.820 -0.892 0.000 2.119 248 A HA -0.072 4.246 4.320 -0.002 0.000 0.217 248 A C 1.796 179.182 177.584 -0.330 0.000 1.153 248 A CA 1.485 53.001 52.037 -0.868 0.000 0.692 248 A CB -0.251 18.423 19.000 -0.543 0.000 0.799 248 A HN 0.355 nan 8.150 nan 0.000 0.458 249 T N -4.697 109.688 114.554 -0.283 0.000 3.145 249 T HA 0.228 4.577 4.350 -0.002 0.000 0.281 249 T C 1.301 175.855 174.700 -0.243 0.000 1.003 249 T CA 0.592 62.587 62.100 -0.174 0.000 0.901 249 T CB 0.194 68.982 68.868 -0.132 0.000 1.112 249 T HN 0.107 nan 8.240 nan 0.000 0.535 250 S N 1.955 117.425 115.700 -0.384 0.000 2.359 250 S HA -0.186 4.283 4.470 -0.002 0.000 0.223 250 S C 1.852 176.158 174.600 -0.489 0.000 1.039 250 S CA 1.492 59.315 58.200 -0.628 0.000 1.042 250 S CB -0.505 62.076 63.200 -1.031 0.000 0.915 250 S HN 0.696 nan 8.310 nan 0.000 0.439 251 H N 0.511 119.497 119.070 -0.140 0.000 2.357 251 H HA 0.074 4.629 4.556 -0.002 0.000 0.301 251 H C 2.325 177.725 175.328 0.119 0.000 1.082 251 H CA 0.925 56.975 56.048 0.003 0.000 1.342 251 H CB -0.510 29.251 29.762 -0.001 0.000 1.389 251 H HN 0.238 nan 8.280 nan 0.000 0.511 252 L N 1.002 122.429 121.223 0.339 0.000 1.994 252 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 252 L C 2.312 179.248 176.870 0.111 0.000 1.071 252 L CA 1.394 56.393 54.840 0.266 0.000 0.745 252 L CB -0.380 41.723 42.059 0.072 0.000 0.892 252 L HN 0.201 nan 8.230 nan 0.000 0.431 253 L N -1.034 120.177 121.223 -0.020 0.000 2.095 253 L HA 0.119 4.457 4.340 -0.002 0.000 0.204 253 L C 1.581 178.385 176.870 -0.109 0.000 1.080 253 L CA 0.673 55.474 54.840 -0.065 0.000 0.759 253 L CB -0.945 41.012 42.059 -0.169 0.000 0.914 253 L HN 0.547 nan 8.230 nan 0.000 0.439 254 G N -0.256 108.427 108.800 -0.195 0.000 2.498 254 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.245 254 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.245 254 G C -0.607 174.216 174.900 -0.128 0.000 1.204 254 G CA 0.125 45.138 45.100 -0.146 0.000 0.933 254 G HN 0.476 nan 8.290 nan 0.000 0.574 255 Y N -3.067 117.151 120.300 -0.136 0.000 2.779 255 Y HA 0.686 5.234 4.550 -0.002 0.000 0.340 255 Y C -0.171 175.777 175.900 0.079 0.000 1.252 255 Y CA -0.679 57.412 58.100 -0.014 0.000 1.072 255 Y CB 0.633 39.047 38.460 -0.076 0.000 1.343 255 Y HN 1.770 nan 8.280 nan 0.000 0.450 256 V N -0.350 119.728 119.914 0.274 0.000 2.919 256 V HA 1.121 5.240 4.120 -0.002 0.000 0.316 256 V C -0.148 176.092 176.094 0.242 0.000 1.077 256 V CA -0.124 62.275 62.300 0.165 0.000 0.977 256 V CB 1.161 33.101 31.823 0.194 0.000 1.039 256 V HN 1.762 nan 8.190 nan 0.000 0.441 257 G N 1.104 109.994 108.800 0.150 0.000 2.576 257 G HA2 0.667 4.626 3.960 -0.002 0.000 0.290 257 G HA3 0.667 4.626 3.960 -0.002 0.000 0.290 257 G C -3.435 171.519 174.900 0.090 0.000 1.442 257 G CA -1.027 44.168 45.100 0.158 0.000 0.792 257 G HN 0.744 nan 8.290 nan 0.000 0.491 258 P HA 0.212 nan 4.420 nan 0.000 0.271 258 P C 0.164 177.455 177.300 -0.014 0.000 1.216 258 P CA -0.115 63.011 63.100 0.043 0.000 0.771 258 P CB 1.522 33.252 31.700 0.051 0.000 0.864 259 I N 3.214 123.755 120.570 -0.047 0.000 2.692 259 I HA -0.033 4.136 4.170 -0.002 0.000 0.284 259 I C 0.726 176.774 176.117 -0.114 0.000 1.159 259 I CA -0.011 61.202 61.300 -0.145 0.000 1.423 259 I CB 0.367 38.260 38.000 -0.177 0.000 1.380 259 I HN 0.453 nan 8.210 nan 0.000 0.580 260 N N 3.299 121.908 118.700 -0.152 0.000 2.643 260 N HA 0.271 5.010 4.740 -0.002 0.000 0.305 260 N C 0.583 176.032 175.510 -0.101 0.000 1.283 260 N CA -0.088 52.902 53.050 -0.100 0.000 0.946 260 N CB 0.553 38.988 38.487 -0.087 0.000 1.149 260 N HN 0.564 nan 8.380 nan 0.000 0.600 261 S N -0.742 114.918 115.700 -0.066 0.000 2.348 261 S HA -0.191 4.277 4.470 -0.002 0.000 0.221 261 S C 1.249 175.813 174.600 -0.060 0.000 1.033 261 S CA 1.102 59.272 58.200 -0.051 0.000 1.010 261 S CB -0.901 62.280 63.200 -0.031 0.000 0.891 261 S HN 0.652 nan 8.310 nan 0.000 0.442 262 E N 1.684 121.845 120.200 -0.065 0.000 2.021 262 E HA -0.218 4.131 4.350 -0.002 0.000 0.200 262 E C 2.266 178.815 176.600 -0.084 0.000 1.015 262 E CA 1.657 58.020 56.400 -0.061 0.000 0.824 262 E CB -0.416 29.249 29.700 -0.058 0.000 0.762 262 E HN 0.678 nan 8.360 nan 0.000 0.454 263 E N 0.813 120.919 120.200 -0.157 0.000 2.136 263 E HA -0.236 4.113 4.350 -0.002 0.000 0.202 263 E C 2.181 178.664 176.600 -0.194 0.000 1.019 263 E CA 1.094 57.329 56.400 -0.275 0.000 0.819 263 E CB -0.264 29.086 29.700 -0.584 0.000 0.739 263 E HN 0.230 nan 8.360 nan 0.000 0.458 264 L N 0.577 121.709 121.223 -0.153 0.000 2.261 264 L HA -0.210 4.129 4.340 -0.002 0.000 0.216 264 L C 2.229 179.103 176.870 0.008 0.000 1.114 264 L CA 1.131 55.939 54.840 -0.054 0.000 0.777 264 L CB -0.209 41.827 42.059 -0.039 0.000 0.910 264 L HN 0.080 nan 8.230 nan 0.000 0.440 265 K N -0.531 119.867 120.400 -0.003 0.000 2.167 265 K HA -0.023 4.296 4.320 -0.002 0.000 0.203 265 K C 0.624 177.241 176.600 0.028 0.000 1.052 265 K CA 0.287 56.581 56.287 0.012 0.000 0.956 265 K CB 0.069 32.568 32.500 -0.001 0.000 0.735 265 K HN 0.388 nan 8.250 nan 0.000 0.451 266 Q N 1.473 121.301 119.800 0.046 0.000 2.432 266 Q HA -0.038 4.301 4.340 -0.002 0.000 0.264 266 Q C 0.954 176.982 176.000 0.047 0.000 1.035 266 Q CA 0.064 55.899 55.803 0.055 0.000 0.908 266 Q CB 0.593 29.387 28.738 0.093 0.000 1.280 266 Q HN 0.105 nan 8.270 nan 0.000 0.455 267 K N 1.690 122.095 120.400 0.008 0.000 2.442 267 K HA -0.164 4.155 4.320 -0.002 0.000 0.198 267 K C 0.577 177.145 176.600 -0.054 0.000 1.042 267 K CA 1.289 57.570 56.287 -0.010 0.000 0.958 267 K CB 0.122 32.611 32.500 -0.018 0.000 0.766 267 K HN 0.586 nan 8.250 nan 0.000 0.474 268 E N 0.374 120.504 120.200 -0.118 0.000 2.047 268 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 268 E C 0.647 176.941 176.600 -0.511 0.000 0.987 268 E CA 1.227 57.415 56.400 -0.353 0.000 0.799 268 E CB -0.194 29.174 29.700 -0.553 0.000 0.752 268 E HN 0.445 nan 8.360 nan 0.000 0.449 269 Y N 0.838 121.028 120.300 -0.183 0.000 2.571 269 Y HA 0.200 4.749 4.550 -0.002 0.000 0.275 269 Y C -0.061 175.878 175.900 0.066 0.000 1.179 269 Y CA -0.265 57.658 58.100 -0.295 0.000 1.242 269 Y CB 0.172 38.271 38.460 -0.602 0.000 1.126 269 Y HN -0.302 nan 8.280 nan 0.000 0.524 270 K N 0.961 121.452 120.400 0.151 0.000 2.382 270 K HA 0.283 4.602 4.320 -0.002 0.000 0.286 270 K C 0.934 177.640 176.600 0.177 0.000 1.062 270 K CA 0.901 57.269 56.287 0.135 0.000 1.000 270 K CB 0.193 32.734 32.500 0.068 0.000 0.954 270 K HN 0.574 nan 8.250 nan 0.000 0.470 271 G N 2.589 111.498 108.800 0.181 0.000 2.284 271 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.201 271 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.201 271 G C -0.392 174.599 174.900 0.152 0.000 0.998 271 G CA -0.620 44.559 45.100 0.132 0.000 0.651 271 G HN 0.475 nan 8.290 nan 0.000 0.489 272 Y N 2.068 122.405 120.300 0.063 0.000 2.314 272 Y HA 0.557 5.106 4.550 -0.002 0.000 0.334 272 Y C 1.326 177.249 175.900 0.038 0.000 1.266 272 Y CA -0.099 58.042 58.100 0.069 0.000 1.391 272 Y CB 0.616 39.165 38.460 0.148 0.000 1.306 272 Y HN -0.064 nan 8.280 nan 0.000 0.558 273 K N 1.019 121.515 120.400 0.161 0.000 2.102 273 K HA 0.089 4.407 4.320 -0.002 0.000 0.244 273 K C 0.018 176.675 176.600 0.094 0.000 1.021 273 K CA -0.287 56.053 56.287 0.088 0.000 0.913 273 K CB 0.597 33.120 32.500 0.038 0.000 1.062 273 K HN 0.630 nan 8.250 nan 0.000 0.485 274 D N 0.581 121.014 120.400 0.054 0.000 2.333 274 D HA -0.101 4.537 4.640 -0.002 0.000 0.208 274 D C 0.919 177.236 176.300 0.028 0.000 0.984 274 D CA 0.756 54.777 54.000 0.035 0.000 0.873 274 D CB 0.159 40.972 40.800 0.022 0.000 0.935 274 D HN 0.543 nan 8.370 nan 0.000 0.521 275 D N 0.770 121.190 120.400 0.032 0.000 2.350 275 D HA 0.047 4.686 4.640 -0.002 0.000 0.213 275 D C 0.778 177.099 176.300 0.036 0.000 1.031 275 D CA -0.141 53.878 54.000 0.031 0.000 0.861 275 D CB -0.197 40.620 40.800 0.028 0.000 0.926 275 D HN -0.059 nan 8.370 nan 0.000 0.520 276 A N 0.585 123.433 122.820 0.046 0.000 2.561 276 A HA 0.295 4.613 4.320 -0.002 0.000 0.234 276 A C 0.112 177.738 177.584 0.070 0.000 1.055 276 A CA -0.116 51.957 52.037 0.061 0.000 0.756 276 A CB 0.463 19.563 19.000 0.167 0.000 0.986 276 A HN 0.106 nan 8.150 nan 0.000 0.505 277 V N 4.397 124.359 119.914 0.080 0.000 2.357 277 V HA 0.475 4.594 4.120 -0.002 0.000 0.284 277 V C 0.195 176.376 176.094 0.145 0.000 1.018 277 V CA -0.139 62.226 62.300 0.110 0.000 0.841 277 V CB 0.654 32.564 31.823 0.144 0.000 0.991 277 V HN 0.794 nan 8.190 nan 0.000 0.437 278 I N 1.519 122.157 120.570 0.114 0.000 2.957 278 I HA 0.950 5.119 4.170 -0.002 0.000 0.310 278 I C 0.609 176.771 176.117 0.076 0.000 1.063 278 I CA -0.938 60.449 61.300 0.144 0.000 1.033 278 I CB 2.053 40.123 38.000 0.116 0.000 1.230 278 I HN 0.602 nan 8.210 nan 0.000 0.447 279 G N 2.243 111.096 108.800 0.088 0.000 2.398 279 G HA2 0.205 4.164 3.960 -0.002 0.000 0.246 279 G HA3 0.205 4.164 3.960 -0.002 0.000 0.246 279 G C 0.281 175.111 174.900 -0.117 0.000 1.289 279 G CA -0.445 44.649 45.100 -0.009 0.000 0.869 279 G HN 0.718 nan 8.290 nan 0.000 0.543 280 K N 0.775 120.974 120.400 -0.335 0.000 2.335 280 K HA 0.178 4.497 4.320 -0.002 0.000 0.195 280 K C 0.840 177.197 176.600 -0.405 0.000 1.058 280 K CA 0.803 56.840 56.287 -0.417 0.000 0.988 280 K CB 0.583 32.683 32.500 -0.666 0.000 0.880 280 K HN 0.496 nan 8.250 nan 0.000 0.513 281 K N -0.975 119.155 120.400 -0.450 0.000 2.548 281 K HA 0.403 4.722 4.320 -0.002 0.000 0.282 281 K C -0.207 176.301 176.600 -0.153 0.000 1.006 281 K CA -0.182 55.948 56.287 -0.262 0.000 0.892 281 K CB 2.403 34.760 32.500 -0.238 0.000 1.499 281 K HN 0.136 nan 8.250 nan 0.000 0.433 282 G N 0.628 109.393 108.800 -0.059 0.000 2.601 282 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.261 282 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.261 282 G C 0.656 175.590 174.900 0.058 0.000 1.289 282 G CA 0.181 45.304 45.100 0.039 0.000 0.920 282 G HN 0.501 nan 8.290 nan 0.000 0.571 283 L N 0.358 121.665 121.223 0.141 0.000 2.131 283 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 283 L C 2.943 179.904 176.870 0.152 0.000 1.092 283 L CA 1.874 56.834 54.840 0.199 0.000 0.759 283 L CB -0.510 41.695 42.059 0.242 0.000 0.903 283 L HN 0.610 nan 8.230 nan 0.000 0.435 284 E N 0.419 120.679 120.200 0.100 0.000 2.118 284 E HA -0.275 4.073 4.350 -0.002 0.000 0.195 284 E C 2.073 178.713 176.600 0.067 0.000 0.992 284 E CA 1.366 57.827 56.400 0.102 0.000 0.804 284 E CB -0.035 29.716 29.700 0.084 0.000 0.741 284 E HN 0.477 nan 8.360 nan 0.000 0.458 285 K N 0.446 120.844 120.400 -0.003 0.000 2.128 285 K HA -0.070 4.249 4.320 -0.002 0.000 0.202 285 K C 2.268 178.824 176.600 -0.074 0.000 1.050 285 K CA 0.195 56.467 56.287 -0.026 0.000 0.966 285 K CB -0.049 32.404 32.500 -0.079 0.000 0.759 285 K HN -0.031 nan 8.250 nan 0.000 0.454 286 L N 0.816 121.953 121.223 -0.143 0.000 2.042 286 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 286 L C 0.802 177.345 176.870 -0.545 0.000 1.076 286 L CA 1.863 56.475 54.840 -0.380 0.000 0.749 286 L CB -0.320 41.464 42.059 -0.458 0.000 0.893 286 L HN 0.250 nan 8.230 nan 0.000 0.432 287 Y N -1.341 118.975 120.300 0.028 0.000 2.751 287 Y HA 0.141 4.690 4.550 -0.002 0.000 0.289 287 Y C 1.497 177.433 175.900 0.059 0.000 1.110 287 Y CA -0.130 57.992 58.100 0.036 0.000 1.251 287 Y CB -0.046 38.439 38.460 0.042 0.000 1.178 287 Y HN 0.229 nan 8.280 nan 0.000 0.540 288 D N 1.040 121.525 120.400 0.142 0.000 2.133 288 D HA -0.240 4.398 4.640 -0.002 0.000 0.195 288 D C 2.241 178.659 176.300 0.196 0.000 0.997 288 D CA 1.670 55.782 54.000 0.186 0.000 0.840 288 D CB 0.284 41.217 40.800 0.222 0.000 0.947 288 D HN 0.230 nan 8.370 nan 0.000 0.452 289 K N 0.144 120.647 120.400 0.172 0.000 2.020 289 K HA -0.223 4.096 4.320 -0.002 0.000 0.212 289 K C 2.007 178.654 176.600 0.077 0.000 1.050 289 K CA 1.468 57.823 56.287 0.114 0.000 0.929 289 K CB -0.001 32.550 32.500 0.084 0.000 0.714 289 K HN 0.068 nan 8.250 nan 0.000 0.443 290 K N 0.176 120.646 120.400 0.116 0.000 2.283 290 K HA -0.051 4.268 4.320 -0.002 0.000 0.202 290 K C 1.847 178.495 176.600 0.079 0.000 1.048 290 K CA 0.744 57.082 56.287 0.085 0.000 0.948 290 K CB 0.107 32.659 32.500 0.088 0.000 0.742 290 K HN 0.194 nan 8.250 nan 0.000 0.458 291 L N 0.432 121.723 121.223 0.112 0.000 2.477 291 L HA 0.014 4.353 4.340 -0.002 0.000 0.220 291 L C 0.867 177.826 176.870 0.147 0.000 1.106 291 L CA -0.051 54.858 54.840 0.116 0.000 0.851 291 L CB 0.046 42.188 42.059 0.139 0.000 0.994 291 L HN 0.105 nan 8.230 nan 0.000 0.462 292 Q N 0.920 120.796 119.800 0.126 0.000 2.479 292 Q HA 0.068 4.406 4.340 -0.002 0.000 0.267 292 Q C -0.490 175.593 176.000 0.137 0.000 1.071 292 Q CA 0.695 56.563 55.803 0.109 0.000 0.935 292 Q CB 0.775 29.474 28.738 -0.065 0.000 1.295 292 Q HN 0.474 nan 8.270 nan 0.000 0.476 293 H N -2.207 116.853 119.070 -0.016 0.000 2.966 293 H HA 0.747 5.302 4.556 -0.002 0.000 0.330 293 H C -1.264 174.054 175.328 -0.017 0.000 1.292 293 H CA -1.042 54.997 56.048 -0.016 0.000 1.127 293 H CB 1.771 31.535 29.762 0.003 0.000 1.863 293 H HN 0.507 nan 8.280 nan 0.000 0.543 294 E N 0.935 121.120 120.200 -0.025 0.000 2.343 294 E HA 0.177 4.526 4.350 -0.002 0.000 0.286 294 E C -1.424 175.195 176.600 0.032 0.000 0.915 294 E CA -0.862 55.497 56.400 -0.068 0.000 0.784 294 E CB 1.787 31.443 29.700 -0.073 0.000 1.251 294 E HN 0.635 nan 8.360 nan 0.000 0.407 295 D N 1.941 122.374 120.400 0.054 0.000 2.400 295 D HA 0.302 4.941 4.640 -0.002 0.000 0.238 295 D C 0.315 176.644 176.300 0.047 0.000 1.157 295 D CA 0.502 54.548 54.000 0.078 0.000 0.889 295 D CB 1.213 42.072 40.800 0.099 0.000 1.199 295 D HN 0.498 nan 8.370 nan 0.000 0.436 296 G N -0.548 108.269 108.800 0.029 0.000 2.753 296 G HA2 0.658 4.617 3.960 -0.002 0.000 0.285 296 G HA3 0.658 4.617 3.960 -0.002 0.000 0.285 296 G C -1.400 173.536 174.900 0.059 0.000 1.344 296 G CA -0.584 44.478 45.100 -0.063 0.000 1.050 296 G HN 0.510 nan 8.290 nan 0.000 0.532 297 Y N -2.574 117.752 120.300 0.044 0.000 2.677 297 Y HA 0.808 5.357 4.550 -0.002 0.000 0.334 297 Y C -0.953 174.957 175.900 0.017 0.000 1.196 297 Y CA -1.800 56.323 58.100 0.039 0.000 1.059 297 Y CB 1.356 39.867 38.460 0.085 0.000 1.315 297 Y HN 0.704 nan 8.280 nan 0.000 0.455 298 R N 1.576 122.250 120.500 0.289 0.000 2.604 298 R HA 0.785 5.124 4.340 -0.002 0.000 0.281 298 R C -2.395 173.956 176.300 0.085 0.000 1.020 298 R CA -0.895 55.305 56.100 0.167 0.000 0.899 298 R CB 2.570 32.916 30.300 0.076 0.000 1.205 298 R HN 0.748 nan 8.270 nan 0.000 0.450 299 V N 3.463 123.406 119.914 0.050 0.000 2.417 299 V HA 0.496 4.615 4.120 -0.002 0.000 0.291 299 V C -0.048 176.048 176.094 0.004 0.000 1.024 299 V CA -0.405 61.870 62.300 -0.042 0.000 0.861 299 V CB 1.677 33.445 31.823 -0.091 0.000 0.985 299 V HN 0.992 nan 8.190 nan 0.000 0.436 300 T N 2.464 117.024 114.554 0.010 0.000 2.865 300 T HA 0.755 5.104 4.350 -0.002 0.000 0.294 300 T C -0.764 173.930 174.700 -0.010 0.000 1.119 300 T CA -0.747 61.357 62.100 0.006 0.000 1.007 300 T CB 1.942 70.801 68.868 -0.015 0.000 1.225 300 T HN 0.283 nan 8.240 nan 0.000 0.515 301 I N 1.582 122.147 120.570 -0.008 0.000 2.339 301 I HA 0.570 4.739 4.170 -0.002 0.000 0.290 301 I C -0.824 175.227 176.117 -0.109 0.000 0.994 301 I CA -1.103 60.186 61.300 -0.018 0.000 1.191 301 I CB 1.788 39.835 38.000 0.078 0.000 1.343 301 I HN 0.387 nan 8.210 nan 0.000 0.458 302 V N 5.049 124.837 119.914 -0.210 0.000 2.604 302 V HA 0.285 4.404 4.120 -0.002 0.000 0.305 302 V C -0.282 175.694 176.094 -0.197 0.000 1.043 302 V CA -0.910 61.207 62.300 -0.304 0.000 0.888 302 V CB 2.240 33.622 31.823 -0.736 0.000 0.995 302 V HN 0.600 nan 8.190 nan 0.000 0.429 303 D N 2.659 122.970 120.400 -0.149 0.000 2.389 303 D HA 0.109 4.748 4.640 -0.002 0.000 0.247 303 D C -0.379 175.874 176.300 -0.079 0.000 1.128 303 D CA -0.088 53.852 54.000 -0.099 0.000 0.884 303 D CB 1.019 41.770 40.800 -0.083 0.000 1.194 303 D HN 0.495 nan 8.370 nan 0.000 0.441 304 D N 2.254 122.623 120.400 -0.051 0.000 2.472 304 D HA -0.041 4.598 4.640 -0.002 0.000 0.237 304 D C 1.354 177.646 176.300 -0.012 0.000 1.141 304 D CA 0.305 54.294 54.000 -0.018 0.000 0.875 304 D CB 0.532 41.324 40.800 -0.013 0.000 1.192 304 D HN 0.378 nan 8.370 nan 0.000 0.450 305 N N 0.642 119.347 118.700 0.008 0.000 2.568 305 N HA -0.330 4.409 4.740 -0.002 0.000 0.218 305 N C 1.497 177.007 175.510 0.001 0.000 0.244 305 N CA 2.287 55.342 53.050 0.007 0.000 4.081 305 N CB -1.471 37.016 38.487 -0.000 0.000 0.872 305 N HN 0.510 nan 8.380 nan 0.000 0.235 306 S N 1.358 117.050 115.700 -0.014 0.000 2.400 306 S HA -0.124 4.345 4.470 -0.002 0.000 0.232 306 S C 0.817 175.403 174.600 -0.023 0.000 1.025 306 S CA 1.685 59.873 58.200 -0.020 0.000 0.993 306 S CB -0.322 62.859 63.200 -0.031 0.000 0.808 306 S HN 0.510 nan 8.310 nan 0.000 0.478 307 N N 1.426 120.107 118.700 -0.032 0.000 2.747 307 N HA -0.116 4.623 4.740 -0.002 0.000 0.249 307 N C -1.111 174.355 175.510 -0.075 0.000 1.107 307 N CA 1.109 54.132 53.050 -0.045 0.000 0.707 307 N CB -1.763 36.735 38.487 0.018 0.000 1.054 307 N HN 0.588 nan 8.380 nan 0.000 0.555 308 T N 1.106 115.609 114.554 -0.085 0.000 2.856 308 T HA 0.408 4.757 4.350 -0.002 0.000 0.292 308 T C 1.069 175.697 174.700 -0.121 0.000 0.980 308 T CA -0.286 61.762 62.100 -0.087 0.000 1.091 308 T CB 1.488 70.309 68.868 -0.078 0.000 0.936 308 T HN 0.094 nan 8.240 nan 0.000 0.503 309 I N 2.952 123.456 120.570 -0.111 0.000 2.347 309 I HA 0.185 4.354 4.170 -0.002 0.000 0.294 309 I C 1.427 177.454 176.117 -0.149 0.000 1.090 309 I CA -0.425 60.800 61.300 -0.125 0.000 1.314 309 I CB 0.658 38.605 38.000 -0.088 0.000 1.423 309 I HN 0.824 nan 8.210 nan 0.000 0.503 310 A N 6.408 129.122 122.820 -0.178 0.000 1.970 310 A HA 0.040 4.359 4.320 -0.002 0.000 0.216 310 A C 0.763 178.011 177.584 -0.561 0.000 1.170 310 A CA 1.144 52.993 52.037 -0.315 0.000 0.645 310 A CB 0.028 18.889 19.000 -0.232 0.000 0.816 310 A HN 0.712 nan 8.150 nan 0.000 0.447 311 H N -1.839 117.194 119.070 -0.061 0.000 3.085 311 H HA 0.257 4.811 4.556 -0.002 0.000 0.356 311 H C -1.403 173.898 175.328 -0.044 0.000 1.178 311 H CA -0.494 55.525 56.048 -0.049 0.000 1.214 311 H CB 1.121 30.854 29.762 -0.049 0.000 1.881 311 H HN 0.001 nan 8.280 nan 0.000 0.538 312 T N 3.969 118.579 114.554 0.093 0.000 2.781 312 T HA 0.226 4.575 4.350 -0.002 0.000 0.305 312 T C 1.812 176.542 174.700 0.049 0.000 1.001 312 T CA -0.431 61.699 62.100 0.049 0.000 0.950 312 T CB 0.436 69.320 68.868 0.027 0.000 0.955 312 T HN 0.350 nan 8.240 nan 0.000 0.471 313 L N 3.239 124.484 121.223 0.036 0.000 2.095 313 L HA 0.336 4.675 4.340 -0.002 0.000 0.204 313 L C 0.443 177.332 176.870 0.032 0.000 1.080 313 L CA 1.109 55.958 54.840 0.015 0.000 0.759 313 L CB 0.045 42.102 42.059 -0.003 0.000 0.914 313 L HN 0.526 nan 8.230 nan 0.000 0.439 314 I N -0.941 119.663 120.570 0.057 0.000 2.692 314 I HA 0.256 4.425 4.170 -0.002 0.000 0.293 314 I C -0.868 175.313 176.117 0.106 0.000 1.200 314 I CA -0.440 60.918 61.300 0.097 0.000 1.036 314 I CB 2.880 40.983 38.000 0.171 0.000 1.258 314 I HN -0.081 nan 8.210 nan 0.000 0.421 315 E N 5.719 125.952 120.200 0.055 0.000 2.278 315 E HA 0.351 4.700 4.350 -0.002 0.000 0.272 315 E C -1.585 174.935 176.600 -0.132 0.000 0.890 315 E CA -0.830 55.563 56.400 -0.013 0.000 0.770 315 E CB 2.271 31.964 29.700 -0.012 0.000 1.212 315 E HN 0.484 nan 8.360 nan 0.000 0.415 316 K N 4.787 124.983 120.400 -0.340 0.000 2.449 316 K HA 0.299 4.617 4.320 -0.002 0.000 0.257 316 K C -0.744 175.682 176.600 -0.290 0.000 0.989 316 K CA -0.611 55.415 56.287 -0.436 0.000 0.916 316 K CB 0.818 32.742 32.500 -0.960 0.000 1.136 316 K HN 0.403 nan 8.250 nan 0.000 0.439 317 K N 3.158 123.462 120.400 -0.160 0.000 2.414 317 K HA -0.038 4.281 4.320 -0.002 0.000 0.272 317 K C 0.151 176.697 176.600 -0.089 0.000 0.993 317 K CA 0.233 56.461 56.287 -0.099 0.000 0.964 317 K CB 0.484 32.945 32.500 -0.064 0.000 0.925 317 K HN 0.559 nan 8.250 nan 0.000 0.487 318 K N 1.936 122.306 120.400 -0.050 0.000 2.202 318 K HA 0.117 4.436 4.320 -0.002 0.000 0.264 318 K C -0.754 175.840 176.600 -0.011 0.000 1.010 318 K CA -0.235 56.040 56.287 -0.019 0.000 0.940 318 K CB 0.691 33.196 32.500 0.007 0.000 0.983 318 K HN 0.341 nan 8.250 nan 0.000 0.475 319 K N 2.895 123.300 120.400 0.008 0.000 2.404 319 K HA 0.197 4.515 4.320 -0.002 0.000 0.257 319 K C -1.108 175.525 176.600 0.056 0.000 1.026 319 K CA -0.748 55.547 56.287 0.013 0.000 0.951 319 K CB 1.177 33.674 32.500 -0.005 0.000 1.203 319 K HN 0.546 nan 8.250 nan 0.000 0.446 320 D N 1.489 121.913 120.400 0.040 0.000 2.313 320 D HA 0.123 4.761 4.640 -0.002 0.000 0.247 320 D C 0.544 176.877 176.300 0.054 0.000 1.094 320 D CA 0.073 54.100 54.000 0.045 0.000 0.925 320 D CB 1.433 42.236 40.800 0.004 0.000 1.188 320 D HN 0.590 nan 8.370 nan 0.000 0.430 321 G N 0.893 109.727 108.800 0.057 0.000 2.569 321 G HA2 0.238 4.197 3.960 -0.002 0.000 0.249 321 G HA3 0.238 4.197 3.960 -0.002 0.000 0.249 321 G C -0.154 174.759 174.900 0.021 0.000 1.216 321 G CA -0.397 44.739 45.100 0.059 0.000 0.845 321 G HN 0.279 nan 8.290 nan 0.000 0.568 322 K N 0.993 121.407 120.400 0.024 0.000 2.156 322 K HA 0.223 4.542 4.320 -0.002 0.000 0.271 322 K C -0.643 175.962 176.600 0.009 0.000 0.995 322 K CA -0.653 55.640 56.287 0.009 0.000 0.890 322 K CB 1.230 33.734 32.500 0.007 0.000 1.073 322 K HN 0.431 nan 8.250 nan 0.000 0.454 323 D N 1.923 122.322 120.400 -0.002 0.000 2.339 323 D HA 0.204 4.843 4.640 -0.002 0.000 0.245 323 D C 0.011 176.304 176.300 -0.012 0.000 1.115 323 D CA 0.123 54.120 54.000 -0.004 0.000 0.917 323 D CB 0.927 41.721 40.800 -0.011 0.000 1.192 323 D HN 0.285 nan 8.370 nan 0.000 0.428 324 I N 1.038 121.600 120.570 -0.013 0.000 2.465 324 I HA 0.136 4.305 4.170 -0.002 0.000 0.291 324 I C 0.002 176.097 176.117 -0.037 0.000 1.014 324 I CA -0.631 60.644 61.300 -0.042 0.000 1.093 324 I CB 1.890 39.858 38.000 -0.053 0.000 1.267 324 I HN 0.070 nan 8.210 nan 0.000 0.431 325 Q N 6.574 126.345 119.800 -0.048 0.000 2.290 325 Q HA 0.594 4.932 4.340 -0.002 0.000 0.259 325 Q C -1.432 174.542 176.000 -0.044 0.000 0.941 325 Q CA -0.627 55.153 55.803 -0.037 0.000 0.912 325 Q CB 1.573 30.293 28.738 -0.031 0.000 1.244 325 Q HN 0.588 nan 8.270 nan 0.000 0.441 326 L N 1.584 122.786 121.223 -0.035 0.000 2.400 326 L HA 0.406 4.745 4.340 -0.002 0.000 0.264 326 L C 1.523 178.370 176.870 -0.039 0.000 1.061 326 L CA -0.475 54.342 54.840 -0.037 0.000 0.799 326 L CB 1.259 43.296 42.059 -0.036 0.000 1.240 326 L HN 0.817 nan 8.230 nan 0.000 0.461 327 T N -2.989 111.535 114.554 -0.050 0.000 3.067 327 T HA 0.145 4.494 4.350 -0.002 0.000 0.257 327 T C 0.915 175.574 174.700 -0.068 0.000 1.105 327 T CA -0.161 61.898 62.100 -0.068 0.000 1.104 327 T CB -0.048 68.747 68.868 -0.121 0.000 0.925 327 T HN 0.144 nan 8.240 nan 0.000 0.498 328 I N 3.593 124.123 120.570 -0.067 0.000 2.826 328 I HA 0.086 4.255 4.170 -0.002 0.000 0.295 328 I C 0.272 176.367 176.117 -0.037 0.000 1.213 328 I CA 0.031 61.292 61.300 -0.064 0.000 1.436 328 I CB -0.220 37.735 38.000 -0.074 0.000 1.348 328 I HN 0.310 nan 8.210 nan 0.000 0.570 329 D N 5.465 125.854 120.400 -0.017 0.000 2.329 329 D HA 0.405 5.044 4.640 -0.002 0.000 0.232 329 D C 0.791 177.098 176.300 0.012 0.000 1.088 329 D CA -0.451 53.559 54.000 0.016 0.000 0.835 329 D CB 1.697 42.548 40.800 0.086 0.000 1.078 329 D HN 0.580 nan 8.370 nan 0.000 0.495 330 A N 5.001 127.825 122.820 0.007 0.000 1.978 330 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 330 A C 1.921 179.515 177.584 0.016 0.000 1.170 330 A CA 1.359 53.399 52.037 0.005 0.000 0.636 330 A CB -0.299 18.705 19.000 0.006 0.000 0.810 330 A HN 0.680 nan 8.150 nan 0.000 0.448 331 K N -0.500 119.922 120.400 0.038 0.000 2.026 331 K HA -0.094 4.225 4.320 -0.002 0.000 0.208 331 K C 1.849 178.450 176.600 0.002 0.000 1.048 331 K CA 1.597 57.910 56.287 0.043 0.000 0.929 331 K CB -0.465 32.101 32.500 0.109 0.000 0.713 331 K HN 0.341 nan 8.250 nan 0.000 0.439 332 V N 1.388 121.292 119.914 -0.016 0.000 2.453 332 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 332 V C 2.456 178.517 176.094 -0.055 0.000 1.048 332 V CA 1.692 63.939 62.300 -0.087 0.000 1.049 332 V CB -0.505 31.253 31.823 -0.110 0.000 0.672 332 V HN 0.292 nan 8.190 nan 0.000 0.457 333 Q N 0.845 120.627 119.800 -0.030 0.000 2.061 333 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 333 Q C 2.270 178.287 176.000 0.029 0.000 0.984 333 Q CA 2.173 57.964 55.803 -0.019 0.000 0.846 333 Q CB -0.332 28.386 28.738 -0.034 0.000 0.902 333 Q HN 0.596 nan 8.270 nan 0.000 0.421 334 K N -0.959 119.459 120.400 0.030 0.000 2.025 334 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 334 K C 2.313 178.961 176.600 0.081 0.000 1.049 334 K CA 1.329 57.660 56.287 0.073 0.000 0.933 334 K CB -0.421 32.108 32.500 0.049 0.000 0.714 334 K HN 0.215 nan 8.250 nan 0.000 0.438 335 S N 0.750 116.460 115.700 0.017 0.000 2.359 335 S HA -0.129 4.340 4.470 -0.002 0.000 0.224 335 S C 1.951 176.528 174.600 -0.038 0.000 1.035 335 S CA 1.274 59.462 58.200 -0.019 0.000 1.018 335 S CB -0.260 62.903 63.200 -0.061 0.000 0.876 335 S HN 0.316 nan 8.310 nan 0.000 0.448 336 I N 0.022 120.568 120.570 -0.041 0.000 2.179 336 I HA -0.175 3.994 4.170 -0.002 0.000 0.242 336 I C 2.286 178.392 176.117 -0.019 0.000 1.088 336 I CA 1.829 63.097 61.300 -0.053 0.000 1.357 336 I CB -0.528 37.444 38.000 -0.048 0.000 1.051 336 I HN 0.440 nan 8.210 nan 0.000 0.409 337 Y N 2.319 122.592 120.300 -0.046 0.000 2.145 337 Y HA -0.282 4.267 4.550 -0.002 0.000 0.286 337 Y C 2.418 178.307 175.900 -0.018 0.000 1.145 337 Y CA 1.735 59.821 58.100 -0.022 0.000 1.148 337 Y CB -0.444 38.011 38.460 -0.009 0.000 0.981 337 Y HN 0.181 nan 8.280 nan 0.000 0.507 338 N N 0.616 119.243 118.700 -0.122 0.000 2.149 338 N HA -0.203 4.535 4.740 -0.002 0.000 0.188 338 N C 1.055 176.431 175.510 -0.223 0.000 1.019 338 N CA 1.506 54.451 53.050 -0.176 0.000 0.857 338 N CB -0.548 37.932 38.487 -0.011 0.000 0.997 338 N HN 0.492 nan 8.380 nan 0.000 0.426 339 N N -0.004 118.589 118.700 -0.178 0.000 2.461 339 N HA 0.119 4.858 4.740 -0.002 0.000 0.188 339 N C 0.790 176.181 175.510 -0.197 0.000 1.134 339 N CA 0.304 53.251 53.050 -0.170 0.000 0.878 339 N CB 0.325 38.721 38.487 -0.151 0.000 0.972 339 N HN 0.362 nan 8.380 nan 0.000 0.456 340 M N -0.522 118.936 119.600 -0.237 0.000 2.268 340 M HA 0.069 4.548 4.480 -0.002 0.000 0.355 340 M C 1.483 177.649 176.300 -0.223 0.000 0.938 340 M CA -0.033 55.156 55.300 -0.184 0.000 1.025 340 M CB 0.716 33.239 32.600 -0.130 0.000 1.773 340 M HN -0.037 nan 8.290 nan 0.000 0.613 341 K N 0.635 120.773 120.400 -0.437 0.000 2.173 341 K HA -0.159 4.159 4.320 -0.002 0.000 0.207 341 K C 0.917 177.431 176.600 -0.143 0.000 1.046 341 K CA 1.832 57.831 56.287 -0.480 0.000 0.929 341 K CB -0.411 31.652 32.500 -0.727 0.000 0.720 341 K HN 0.335 nan 8.250 nan 0.000 0.453 342 N N 0.989 119.643 118.700 -0.077 0.000 2.392 342 N HA 0.004 4.742 4.740 -0.002 0.000 0.177 342 N C -0.373 175.162 175.510 0.041 0.000 1.066 342 N CA 0.406 53.457 53.050 0.003 0.000 0.895 342 N CB 0.124 38.620 38.487 0.015 0.000 0.988 342 N HN 0.322 nan 8.380 nan 0.000 0.457 343 D N 0.258 120.687 120.400 0.048 0.000 2.313 343 D HA 0.005 4.643 4.640 -0.002 0.000 0.247 343 D C -0.326 176.039 176.300 0.107 0.000 1.094 343 D CA -0.218 53.842 54.000 0.100 0.000 0.925 343 D CB 1.217 42.110 40.800 0.155 0.000 1.188 343 D HN 0.118 nan 8.370 nan 0.000 0.430 344 Y N 0.433 120.729 120.300 -0.008 0.000 2.404 344 Y HA 0.419 4.967 4.550 -0.002 0.000 0.344 344 Y C 0.576 176.445 175.900 -0.051 0.000 0.995 344 Y CA 0.383 58.469 58.100 -0.024 0.000 1.201 344 Y CB 0.297 38.737 38.460 -0.032 0.000 1.151 344 Y HN 0.545 nan 8.280 nan 0.000 0.517 345 G N 2.672 111.457 108.800 -0.025 0.000 2.368 345 G HA2 0.359 4.318 3.960 -0.002 0.000 0.269 345 G HA3 0.359 4.318 3.960 -0.002 0.000 0.269 345 G C -1.591 173.254 174.900 -0.092 0.000 1.291 345 G CA -0.432 44.656 45.100 -0.020 0.000 0.903 345 G HN 1.067 nan 8.290 nan 0.000 0.483 346 S N -1.618 114.028 115.700 -0.091 0.000 2.556 346 S HA 0.848 5.316 4.470 -0.002 0.000 0.271 346 S C -0.402 174.187 174.600 -0.019 0.000 1.135 346 S CA 0.197 58.390 58.200 -0.012 0.000 0.858 346 S CB 1.813 65.047 63.200 0.057 0.000 1.114 346 S HN 2.290 nan 8.310 nan 0.000 0.468 347 G N 1.326 110.145 108.800 0.031 0.000 2.683 347 G HA2 0.639 4.598 3.960 -0.002 0.000 0.299 347 G HA3 0.639 4.598 3.960 -0.002 0.000 0.299 347 G C -0.624 174.282 174.900 0.011 0.000 1.432 347 G CA -0.524 44.580 45.100 0.007 0.000 0.978 347 G HN 1.153 nan 8.290 nan 0.000 0.513 348 T N -1.045 113.524 114.554 0.025 0.000 2.893 348 T HA 0.852 5.201 4.350 -0.002 0.000 0.291 348 T C -0.324 174.372 174.700 -0.007 0.000 1.028 348 T CA -0.682 61.415 62.100 -0.006 0.000 0.995 348 T CB 2.317 71.206 68.868 0.034 0.000 1.051 348 T HN 1.429 nan 8.240 nan 0.000 0.470 349 A N 2.231 125.031 122.820 -0.033 0.000 2.475 349 A HA 0.902 5.221 4.320 -0.002 0.000 0.301 349 A C -1.159 176.425 177.584 -0.001 0.000 1.059 349 A CA -0.937 51.094 52.037 -0.010 0.000 0.710 349 A CB 1.363 20.345 19.000 -0.031 0.000 1.288 349 A HN 1.128 nan 8.150 nan 0.000 0.408 350 I N 0.265 120.856 120.570 0.036 0.000 2.913 350 I HA 0.389 4.558 4.170 -0.002 0.000 0.302 350 I C -1.386 174.796 176.117 0.109 0.000 1.246 350 I CA -0.692 60.635 61.300 0.045 0.000 1.010 350 I CB 2.275 40.285 38.000 0.017 0.000 1.259 350 I HN 0.924 nan 8.210 nan 0.000 0.434 351 H N 7.573 126.643 119.070 -0.000 0.000 2.820 351 H HA 0.426 4.981 4.556 -0.002 0.000 0.278 351 H C -2.232 173.098 175.328 0.004 0.000 1.142 351 H CA -2.086 53.972 56.048 0.017 0.000 1.346 351 H CB 1.162 30.930 29.762 0.010 0.000 1.438 351 H HN 0.229 nan 8.280 nan 0.000 0.473 352 P HA -0.216 nan 4.420 nan 0.000 0.217 352 P C 0.834 178.010 177.300 -0.207 0.000 1.151 352 P CA 1.412 64.400 63.100 -0.186 0.000 0.849 352 P CB 0.375 31.938 31.700 -0.227 0.000 0.787 353 Q N -1.715 117.843 119.800 -0.402 0.000 2.435 353 Q HA -0.015 4.324 4.340 -0.002 0.000 0.207 353 Q C 1.594 177.553 176.000 -0.068 0.000 0.956 353 Q CA 1.663 57.319 55.803 -0.245 0.000 0.917 353 Q CB -0.853 27.712 28.738 -0.289 0.000 0.997 353 Q HN 0.397 nan 8.270 nan 0.000 0.497 354 T N -7.032 107.530 114.554 0.012 0.000 2.992 354 T HA 0.411 4.759 4.350 -0.002 0.000 0.255 354 T C 1.395 176.216 174.700 0.202 0.000 0.938 354 T CA 0.210 62.409 62.100 0.165 0.000 0.895 354 T CB 0.688 69.725 68.868 0.281 0.000 1.221 354 T HN 0.232 nan 8.240 nan 0.000 0.512 355 G N 1.739 110.613 108.800 0.122 0.000 2.157 355 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.248 355 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.248 355 G C -0.283 174.562 174.900 -0.091 0.000 0.979 355 G CA -0.049 45.112 45.100 0.101 0.000 0.650 355 G HN 0.661 nan 8.290 nan 0.000 0.529 356 E N 0.237 120.362 120.200 -0.125 0.000 2.366 356 E HA 0.382 4.731 4.350 -0.002 0.000 0.266 356 E C 0.601 177.110 176.600 -0.151 0.000 1.015 356 E CA -0.175 56.035 56.400 -0.315 0.000 0.906 356 E CB 0.640 30.264 29.700 -0.127 0.000 0.979 356 E HN 0.391 nan 8.360 nan 0.000 0.443 357 L N 4.898 126.009 121.223 -0.187 0.000 2.313 357 L HA 0.081 4.419 4.340 -0.002 0.000 0.282 357 L C 1.086 177.904 176.870 -0.086 0.000 1.092 357 L CA -0.090 54.689 54.840 -0.102 0.000 0.831 357 L CB 0.455 42.459 42.059 -0.092 0.000 1.159 357 L HN 0.570 nan 8.230 nan 0.000 0.442 358 L N 3.450 124.644 121.223 -0.048 0.000 2.354 358 L HA 0.350 4.689 4.340 -0.002 0.000 0.212 358 L C 0.732 177.566 176.870 -0.061 0.000 1.091 358 L CA 0.204 55.027 54.840 -0.029 0.000 0.828 358 L CB 0.031 42.112 42.059 0.036 0.000 0.973 358 L HN 0.725 nan 8.230 nan 0.000 0.461 359 A N 0.422 123.184 122.820 -0.096 0.000 2.540 359 A HA 0.718 5.037 4.320 -0.002 0.000 0.297 359 A C -1.351 176.098 177.584 -0.225 0.000 1.056 359 A CA -0.324 51.633 52.037 -0.134 0.000 0.700 359 A CB 1.256 20.200 19.000 -0.093 0.000 1.280 359 A HN 0.046 nan 8.150 nan 0.000 0.398 360 L N 2.724 123.732 121.223 -0.357 0.000 2.485 360 L HA 0.507 4.845 4.340 -0.002 0.000 0.260 360 L C -1.129 175.401 176.870 -0.567 0.000 0.998 360 L CA -0.611 53.772 54.840 -0.762 0.000 0.883 360 L CB 1.587 42.839 42.059 -1.345 0.000 1.196 360 L HN 0.456 nan 8.230 nan 0.000 0.443 361 V N 1.124 120.952 119.914 -0.143 0.000 2.604 361 V HA 0.532 4.651 4.120 -0.002 0.000 0.305 361 V C -0.168 176.114 176.094 0.313 0.000 1.043 361 V CA -0.430 61.959 62.300 0.148 0.000 0.888 361 V CB 2.155 34.048 31.823 0.116 0.000 0.995 361 V HN 0.670 nan 8.190 nan 0.000 0.429 362 S N 3.019 118.882 115.700 0.272 0.000 2.502 362 S HA 0.833 5.302 4.470 -0.002 0.000 0.304 362 S C -0.374 174.232 174.600 0.009 0.000 1.097 362 S CA -0.318 57.861 58.200 -0.035 0.000 1.045 362 S CB 1.430 64.245 63.200 -0.642 0.000 1.019 362 S HN 1.033 nan 8.310 nan 0.000 0.481 363 T N 2.779 117.312 114.554 -0.035 0.000 2.900 363 T HA 0.718 5.067 4.350 -0.002 0.000 0.295 363 T C -3.227 171.426 174.700 -0.079 0.000 1.044 363 T CA -2.149 59.969 62.100 0.031 0.000 0.995 363 T CB 1.480 70.365 68.868 0.029 0.000 1.072 363 T HN 0.317 nan 8.240 nan 0.000 0.473 364 P HA 0.384 nan 4.420 nan 0.000 0.274 364 P C -0.241 177.200 177.300 0.235 0.000 1.246 364 P CA -0.375 62.794 63.100 0.116 0.000 0.795 364 P CB 0.737 32.498 31.700 0.102 0.000 1.006 365 S N 0.379 116.272 115.700 0.322 0.000 2.713 365 S HA 0.789 5.258 4.470 -0.002 0.000 0.296 365 S C -1.351 173.411 174.600 0.270 0.000 1.114 365 S CA -0.412 57.993 58.200 0.342 0.000 0.997 365 S CB 0.185 63.505 63.200 0.200 0.000 1.249 365 S HN 0.468 nan 8.310 nan 0.000 0.534 366 Y N -1.054 119.231 120.300 -0.025 0.000 2.656 366 Y HA 0.535 5.084 4.550 -0.002 0.000 0.334 366 Y C -1.111 174.740 175.900 -0.082 0.000 1.179 366 Y CA -1.194 56.894 58.100 -0.020 0.000 1.050 366 Y CB 0.468 38.931 38.460 0.005 0.000 1.308 366 Y HN 0.429 nan 8.280 nan 0.000 0.456 367 D N 1.891 122.335 120.400 0.072 0.000 2.343 367 D HA 0.144 4.783 4.640 -0.002 0.000 0.255 367 D C 1.187 177.469 176.300 -0.030 0.000 1.187 367 D CA 0.326 54.310 54.000 -0.027 0.000 0.875 367 D CB 2.060 42.937 40.800 0.129 0.000 1.136 367 D HN 0.694 nan 8.370 nan 0.000 0.469 368 V N 2.587 122.263 119.914 -0.397 0.000 2.951 368 V HA -0.132 3.987 4.120 -0.002 0.000 0.255 368 V C 1.660 177.593 176.094 -0.269 0.000 1.088 368 V CA 0.757 62.837 62.300 -0.365 0.000 1.109 368 V CB -1.137 30.328 31.823 -0.596 0.000 0.724 368 V HN 0.545 nan 8.190 nan 0.000 0.471 369 Y N 1.423 121.669 120.300 -0.091 0.000 2.151 369 Y HA -0.075 4.474 4.550 -0.002 0.000 0.284 369 Y C 0.310 176.009 175.900 -0.334 0.000 1.166 369 Y CA 2.032 59.959 58.100 -0.289 0.000 1.163 369 Y CB -1.942 36.457 38.460 -0.101 0.000 0.974 369 Y HN 0.373 nan 8.280 nan 0.000 0.511 370 P HA -0.150 nan 4.420 nan 0.000 0.222 370 P C 0.839 177.999 177.300 -0.234 0.000 1.147 370 P CA 1.468 64.535 63.100 -0.054 0.000 0.790 370 P CB -0.206 31.458 31.700 -0.061 0.000 0.780 371 F N -2.102 117.652 119.950 -0.327 0.000 2.456 371 F HA 0.052 4.578 4.527 -0.002 0.000 0.298 371 F C 2.234 177.802 175.800 -0.387 0.000 1.104 371 F CA 1.100 58.807 58.000 -0.489 0.000 1.435 371 F CB -0.647 37.712 39.000 -1.069 0.000 1.078 371 F HN -0.138 nan 8.300 nan 0.000 0.546 372 M N -2.073 117.395 119.600 -0.221 0.000 2.287 372 M HA -0.091 4.388 4.480 -0.002 0.000 0.266 372 M C 1.400 177.726 176.300 0.043 0.000 1.079 372 M CA 1.591 56.825 55.300 -0.109 0.000 1.146 372 M CB -0.295 32.104 32.600 -0.335 0.000 1.374 372 M HN 0.135 nan 8.290 nan 0.000 0.435 373 Y N 0.004 120.354 120.300 0.084 0.000 2.497 373 Y HA 0.393 4.942 4.550 -0.002 0.000 0.265 373 Y C 0.990 176.880 175.900 -0.016 0.000 1.111 373 Y CA -0.344 57.787 58.100 0.051 0.000 1.288 373 Y CB 0.611 39.114 38.460 0.073 0.000 1.082 373 Y HN 0.292 nan 8.280 nan 0.000 0.536 374 G N 1.479 110.312 108.800 0.054 0.000 2.841 374 G HA2 0.005 3.964 3.960 -0.002 0.000 0.684 374 G HA3 0.005 3.964 3.960 -0.002 0.000 0.684 374 G C -1.446 173.396 174.900 -0.095 0.000 1.273 374 G CA -0.821 44.249 45.100 -0.050 0.000 0.811 374 G HN 0.031 nan 8.290 nan 0.000 0.631 375 M N 1.888 121.386 119.600 -0.170 0.000 2.433 375 M HA 0.654 5.132 4.480 -0.002 0.000 0.290 375 M C 0.689 176.903 176.300 -0.143 0.000 1.173 375 M CA -0.567 54.626 55.300 -0.178 0.000 0.905 375 M CB 2.102 34.511 32.600 -0.318 0.000 1.692 375 M HN 1.423 nan 8.290 nan 0.000 0.462 376 S N 2.435 118.076 115.700 -0.099 0.000 2.624 376 S HA 0.266 4.734 4.470 -0.002 0.000 0.263 376 S C 0.385 174.957 174.600 -0.046 0.000 1.287 376 S CA -0.173 57.982 58.200 -0.074 0.000 0.990 376 S CB 0.749 63.913 63.200 -0.060 0.000 0.950 376 S HN 0.865 nan 8.310 nan 0.000 0.561 377 N N 0.683 119.367 118.700 -0.026 0.000 2.188 377 N HA -0.060 4.679 4.740 -0.002 0.000 0.184 377 N C 1.620 177.146 175.510 0.026 0.000 1.018 377 N CA 1.248 54.311 53.050 0.021 0.000 0.858 377 N CB -0.280 38.215 38.487 0.014 0.000 0.989 377 N HN 0.744 nan 8.380 nan 0.000 0.426 378 E N 0.969 121.165 120.200 -0.006 0.000 2.110 378 E HA -0.125 4.223 4.350 -0.002 0.000 0.193 378 E C 1.467 178.056 176.600 -0.019 0.000 0.988 378 E CA 1.126 57.516 56.400 -0.016 0.000 0.804 378 E CB 0.008 29.693 29.700 -0.026 0.000 0.745 378 E HN 0.395 nan 8.360 nan 0.000 0.458 379 E N -1.087 119.101 120.200 -0.019 0.000 2.077 379 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 379 E C 1.780 178.378 176.600 -0.003 0.000 0.989 379 E CA 1.113 57.498 56.400 -0.025 0.000 0.800 379 E CB -0.272 29.400 29.700 -0.047 0.000 0.746 379 E HN 0.316 nan 8.360 nan 0.000 0.452 380 Y N 2.170 122.384 120.300 -0.144 0.000 2.242 380 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 380 Y C 1.773 177.622 175.900 -0.085 0.000 1.137 380 Y CA 1.255 59.262 58.100 -0.155 0.000 1.181 380 Y CB -0.172 38.188 38.460 -0.166 0.000 0.989 380 Y HN -0.013 nan 8.280 nan 0.000 0.527 381 N N 0.325 118.958 118.700 -0.112 0.000 2.166 381 N HA -0.157 4.581 4.740 -0.002 0.000 0.186 381 N C 1.624 177.039 175.510 -0.157 0.000 1.019 381 N CA 1.243 54.189 53.050 -0.172 0.000 0.856 381 N CB -0.219 38.223 38.487 -0.076 0.000 0.993 381 N HN 0.257 nan 8.380 nan 0.000 0.426 382 K N 1.005 121.344 120.400 -0.101 0.000 2.152 382 K HA -0.014 4.304 4.320 -0.002 0.000 0.206 382 K C 2.123 178.670 176.600 -0.088 0.000 1.048 382 K CA 0.515 56.758 56.287 -0.073 0.000 0.933 382 K CB -0.475 32.002 32.500 -0.040 0.000 0.721 382 K HN 0.297 nan 8.250 nan 0.000 0.447 383 L N 0.622 121.765 121.223 -0.133 0.000 2.049 383 L HA -0.116 4.223 4.340 -0.002 0.000 0.203 383 L C 2.602 179.354 176.870 -0.198 0.000 1.074 383 L CA 1.669 56.427 54.840 -0.136 0.000 0.749 383 L CB -1.031 40.959 42.059 -0.114 0.000 0.907 383 L HN 0.247 nan 8.230 nan 0.000 0.439 384 T N -2.859 111.487 114.554 -0.347 0.000 2.788 384 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 384 T C 1.497 176.096 174.700 -0.169 0.000 1.044 384 T CA 1.230 63.148 62.100 -0.303 0.000 1.139 384 T CB -0.324 68.286 68.868 -0.430 0.000 0.867 384 T HN 0.351 nan 8.240 nan 0.000 0.454 385 E N 1.218 121.331 120.200 -0.146 0.000 2.435 385 E HA 0.040 4.389 4.350 -0.002 0.000 0.195 385 E C 0.392 176.960 176.600 -0.052 0.000 1.029 385 E CA -0.073 56.275 56.400 -0.086 0.000 0.865 385 E CB 0.003 29.658 29.700 -0.076 0.000 0.833 385 E HN 0.485 nan 8.360 nan 0.000 0.510 386 D N 1.416 121.786 120.400 -0.050 0.000 2.434 386 D HA -0.065 4.574 4.640 -0.002 0.000 0.252 386 D C 0.894 177.202 176.300 0.012 0.000 1.185 386 D CA 0.197 54.189 54.000 -0.014 0.000 0.886 386 D CB 0.796 41.592 40.800 -0.006 0.000 1.148 386 D HN -0.180 nan 8.370 nan 0.000 0.483 387 K N 3.234 123.650 120.400 0.026 0.000 2.209 387 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 387 K C 1.349 178.028 176.600 0.131 0.000 1.048 387 K CA 0.835 57.151 56.287 0.049 0.000 0.940 387 K CB 0.051 32.566 32.500 0.024 0.000 0.729 387 K HN 0.488 nan 8.250 nan 0.000 0.451 388 K N 1.044 121.531 120.400 0.145 0.000 2.525 388 K HA -0.020 4.299 4.320 -0.002 0.000 0.192 388 K C -0.412 176.258 176.600 0.118 0.000 1.029 388 K CA 0.000 56.442 56.287 0.258 0.000 1.029 388 K CB 0.030 32.627 32.500 0.163 0.000 0.814 388 K HN 0.188 nan 8.250 nan 0.000 0.503 389 E N -0.440 119.807 120.200 0.077 0.000 2.183 389 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 389 E C -2.117 174.445 176.600 -0.064 0.000 1.364 389 E CA -0.334 56.059 56.400 -0.011 0.000 0.700 389 E CB -0.897 28.807 29.700 0.007 0.000 1.106 389 E HN 0.282 nan 8.360 nan 0.000 0.347 390 P HA -0.189 nan 4.420 nan 0.000 0.216 390 P C 1.303 178.707 177.300 0.174 0.000 1.150 390 P CA 0.796 63.960 63.100 0.107 0.000 0.843 390 P CB 0.169 31.945 31.700 0.127 0.000 0.787 391 L N -1.662 119.538 121.223 -0.038 0.000 2.275 391 L HA -0.036 4.303 4.340 -0.002 0.000 0.215 391 L C 1.381 178.274 176.870 0.037 0.000 1.119 391 L CA 0.820 55.584 54.840 -0.127 0.000 0.790 391 L CB -1.256 40.685 42.059 -0.197 0.000 0.919 391 L HN 0.056 nan 8.230 nan 0.000 0.443 392 L N 0.765 121.983 121.223 -0.009 0.000 2.416 392 L HA 0.022 4.361 4.340 -0.002 0.000 0.272 392 L C 0.442 177.214 176.870 -0.162 0.000 1.161 392 L CA 0.042 54.835 54.840 -0.077 0.000 0.845 392 L CB 0.408 42.385 42.059 -0.136 0.000 1.119 392 L HN 0.196 nan 8.230 nan 0.000 0.464 393 N N 3.568 122.150 118.700 -0.197 0.000 2.645 393 N HA 0.064 4.803 4.740 -0.002 0.000 0.233 393 N C 0.391 175.628 175.510 -0.454 0.000 1.058 393 N CA -0.163 52.611 53.050 -0.461 0.000 0.942 393 N CB 0.902 39.167 38.487 -0.370 0.000 1.210 393 N HN 0.448 nan 8.380 nan 0.000 0.512 394 K N 1.521 121.653 120.400 -0.446 0.000 2.442 394 K HA -0.025 4.294 4.320 -0.002 0.000 0.198 394 K C 0.965 177.538 176.600 -0.045 0.000 1.042 394 K CA 0.932 57.088 56.287 -0.219 0.000 0.958 394 K CB -0.158 32.219 32.500 -0.206 0.000 0.766 394 K HN 0.621 nan 8.250 nan 0.000 0.474 395 F N -1.250 118.728 119.950 0.046 0.000 2.765 395 F HA 0.224 4.750 4.527 -0.002 0.000 0.302 395 F C 1.849 177.865 175.800 0.361 0.000 1.111 395 F CA -0.325 57.777 58.000 0.171 0.000 1.359 395 F CB -0.122 38.967 39.000 0.148 0.000 1.097 395 F HN -0.078 nan 8.300 nan 0.000 0.577 396 Q N 1.845 121.736 119.800 0.152 0.000 2.304 396 Q HA 0.166 4.505 4.340 -0.002 0.000 0.204 396 Q C 1.361 177.627 176.000 0.444 0.000 0.936 396 Q CA 0.335 56.365 55.803 0.379 0.000 0.878 396 Q CB 0.239 29.061 28.738 0.140 0.000 0.983 396 Q HN 0.675 nan 8.270 nan 0.000 0.516 397 I N 0.209 120.892 120.570 0.190 0.000 3.378 397 I HA 0.240 4.409 4.170 -0.002 0.000 0.284 397 I C 0.312 176.520 176.117 0.152 0.000 1.157 397 I CA -0.577 60.748 61.300 0.041 0.000 1.193 397 I CB 0.595 38.514 38.000 -0.135 0.000 1.461 397 I HN -0.021 nan 8.210 nan 0.000 0.674 398 T N -0.058 114.544 114.554 0.080 0.000 2.934 398 T HA 0.586 4.934 4.350 -0.002 0.000 0.283 398 T C -0.130 174.644 174.700 0.123 0.000 1.005 398 T CA -0.530 61.656 62.100 0.143 0.000 1.041 398 T CB 1.745 70.689 68.868 0.125 0.000 1.042 398 T HN 0.903 nan 8.240 nan 0.000 0.505 399 T N -0.215 114.443 114.554 0.172 0.000 2.792 399 T HA 0.508 4.857 4.350 -0.002 0.000 0.303 399 T C -0.768 174.060 174.700 0.214 0.000 1.310 399 T CA -0.626 61.587 62.100 0.189 0.000 1.007 399 T CB 1.679 70.691 68.868 0.240 0.000 1.335 399 T HN 0.914 nan 8.240 nan 0.000 0.504 400 S N 2.238 118.067 115.700 0.215 0.000 2.516 400 S HA 0.283 4.752 4.470 -0.002 0.000 0.282 400 S C -1.252 173.537 174.600 0.315 0.000 1.286 400 S CA -1.192 57.131 58.200 0.205 0.000 1.066 400 S CB 0.768 64.069 63.200 0.169 0.000 0.884 400 S HN 0.546 nan 8.310 nan 0.000 0.491 401 P HA 0.111 nan 4.420 nan 0.000 0.223 401 P C 1.059 178.242 177.300 -0.195 0.000 1.151 401 P CA 0.916 63.943 63.100 -0.122 0.000 0.787 401 P CB -0.721 30.892 31.700 -0.145 0.000 0.788 405 Q N 2.297 122.014 119.800 -0.138 0.000 2.181 405 Q HA 0.076 4.415 4.340 -0.002 0.000 0.205 405 Q C 1.887 177.829 176.000 -0.096 0.000 0.980 405 Q CA 2.038 57.801 55.803 -0.066 0.000 0.862 405 Q CB -0.474 28.259 28.738 -0.008 0.000 0.905 405 Q HN 0.698 nan 8.270 nan 0.000 0.429 406 K N -0.279 119.985 120.400 -0.226 0.000 2.113 406 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 406 K C 1.792 178.090 176.600 -0.503 0.000 1.047 406 K CA 1.473 57.375 56.287 -0.641 0.000 0.928 406 K CB -0.162 31.637 32.500 -1.169 0.000 0.716 406 K HN 0.264 nan 8.250 nan 0.000 0.446 407 I N 1.154 121.546 120.570 -0.296 0.000 2.315 407 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 407 I C 2.024 178.013 176.117 -0.213 0.000 1.117 407 I CA 1.384 62.521 61.300 -0.271 0.000 1.404 407 I CB -0.821 36.869 38.000 -0.516 0.000 1.071 407 I HN 0.192 nan 8.210 nan 0.000 0.419 408 L N -0.282 120.844 121.223 -0.161 0.000 2.093 408 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 408 L C 2.481 179.309 176.870 -0.071 0.000 1.085 408 L CA 1.253 56.014 54.840 -0.131 0.000 0.755 408 L CB -1.461 40.531 42.059 -0.112 0.000 0.904 408 L HN 0.164 nan 8.230 nan 0.000 0.435 409 T N 0.541 115.104 114.554 0.016 0.000 2.746 409 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 409 T C 2.101 176.908 174.700 0.179 0.000 1.039 409 T CA 1.477 63.676 62.100 0.166 0.000 1.142 409 T CB -0.172 68.891 68.868 0.325 0.000 0.866 409 T HN 0.452 nan 8.240 nan 0.000 0.444 410 A N 1.188 124.121 122.820 0.189 0.000 1.933 410 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 410 A C 2.334 179.971 177.584 0.090 0.000 1.175 410 A CA 1.422 53.596 52.037 0.229 0.000 0.628 410 A CB -0.644 18.520 19.000 0.274 0.000 0.814 410 A HN 0.450 nan 8.150 nan 0.000 0.444 411 M N -0.746 118.855 119.600 0.002 0.000 2.086 411 M HA -0.116 4.362 4.480 -0.002 0.000 0.261 411 M C 2.072 178.352 176.300 -0.033 0.000 1.067 411 M CA 1.640 56.913 55.300 -0.044 0.000 1.116 411 M CB -0.529 32.007 32.600 -0.107 0.000 1.348 411 M HN 0.412 nan 8.290 nan 0.000 0.407 412 I N -0.382 120.165 120.570 -0.038 0.000 2.252 412 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 412 I C 2.623 178.746 176.117 0.011 0.000 1.102 412 I CA 1.369 62.644 61.300 -0.042 0.000 1.385 412 I CB -1.021 36.926 38.000 -0.089 0.000 1.064 412 I HN 0.353 nan 8.210 nan 0.000 0.414 413 G N 1.222 110.055 108.800 0.055 0.000 2.421 413 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 413 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 413 G C 1.724 176.650 174.900 0.044 0.000 1.171 413 G CA 0.611 45.752 45.100 0.068 0.000 0.775 413 G HN 0.259 nan 8.290 nan 0.000 0.543 414 L N 0.551 121.800 121.223 0.042 0.000 2.046 414 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 414 L C 2.720 179.594 176.870 0.007 0.000 1.077 414 L CA 1.281 56.136 54.840 0.026 0.000 0.747 414 L CB -0.440 41.632 42.059 0.023 0.000 0.896 414 L HN 0.320 nan 8.230 nan 0.000 0.432 415 N N 0.221 118.918 118.700 -0.004 0.000 2.188 415 N HA -0.196 4.543 4.740 -0.002 0.000 0.184 415 N C 1.375 176.880 175.510 -0.007 0.000 1.018 415 N CA 1.050 54.091 53.050 -0.015 0.000 0.858 415 N CB 0.019 38.488 38.487 -0.031 0.000 0.989 415 N HN 0.406 nan 8.380 nan 0.000 0.426 416 N N 0.988 119.689 118.700 0.002 0.000 2.461 416 N HA 0.000 4.739 4.740 -0.002 0.000 0.188 416 N C -0.162 175.354 175.510 0.009 0.000 1.134 416 N CA 0.273 53.328 53.050 0.008 0.000 0.878 416 N CB 0.241 38.740 38.487 0.019 0.000 0.972 416 N HN 0.255 nan 8.380 nan 0.000 0.456 417 K N -1.026 119.378 120.400 0.008 0.000 3.130 417 K HA -0.166 4.153 4.320 -0.002 0.000 0.282 417 K C 0.772 177.376 176.600 0.006 0.000 1.145 417 K CA 1.188 57.478 56.287 0.005 0.000 0.831 417 K CB -1.975 30.525 32.500 0.001 0.000 1.226 417 K HN 0.369 nan 8.250 nan 0.000 0.478 418 T N -1.816 112.747 114.554 0.015 0.000 3.107 418 T HA 0.265 4.613 4.350 -0.002 0.000 0.249 418 T C 0.572 175.276 174.700 0.007 0.000 1.096 418 T CA -0.182 61.926 62.100 0.014 0.000 1.012 418 T CB 0.409 69.295 68.868 0.030 0.000 0.977 418 T HN 0.268 nan 8.240 nan 0.000 0.527 419 L N 1.938 123.170 121.223 0.016 0.000 2.431 419 L HA 0.616 4.955 4.340 -0.002 0.000 0.266 419 L C -1.897 174.988 176.870 0.025 0.000 0.978 419 L CA -0.680 54.174 54.840 0.024 0.000 0.822 419 L CB 2.237 44.335 42.059 0.065 0.000 1.310 419 L HN 0.384 nan 8.230 nan 0.000 0.409 420 D N 0.531 120.943 120.400 0.020 0.000 2.759 420 D HA 0.204 4.843 4.640 -0.002 0.000 0.321 420 D C -0.184 176.125 176.300 0.016 0.000 1.267 420 D CA -0.428 53.581 54.000 0.014 0.000 0.933 420 D CB 0.594 41.391 40.800 -0.004 0.000 1.431 420 D HN 0.463 nan 8.370 nan 0.000 0.504 421 D N -0.797 119.605 120.400 0.004 0.000 2.378 421 D HA -0.079 4.560 4.640 -0.002 0.000 0.227 421 D C 0.617 176.905 176.300 -0.019 0.000 1.012 421 D CA 0.721 54.718 54.000 -0.005 0.000 0.905 421 D CB 0.018 40.813 40.800 -0.009 0.000 0.895 421 D HN 0.420 nan 8.370 nan 0.000 0.532 422 K N -0.583 119.802 120.400 -0.026 0.000 2.391 422 K HA 0.084 4.403 4.320 -0.002 0.000 0.197 422 K C 0.289 176.850 176.600 -0.065 0.000 1.087 422 K CA -0.022 56.239 56.287 -0.043 0.000 1.012 422 K CB 0.499 32.973 32.500 -0.044 0.000 0.925 422 K HN 0.005 nan 8.250 nan 0.000 0.547 423 T N 2.467 116.982 114.554 -0.065 0.000 2.933 423 T HA 0.049 4.398 4.350 -0.002 0.000 0.306 423 T C 0.261 174.885 174.700 -0.128 0.000 1.045 423 T CA 0.234 62.251 62.100 -0.138 0.000 1.143 423 T CB 0.568 69.364 68.868 -0.120 0.000 1.003 423 T HN 0.252 nan 8.240 nan 0.000 0.540 424 S N 2.158 117.684 115.700 -0.289 0.000 2.537 424 S HA 0.630 5.099 4.470 -0.002 0.000 0.270 424 S C -1.712 172.640 174.600 -0.413 0.000 1.142 424 S CA -1.044 57.043 58.200 -0.188 0.000 0.870 424 S CB 1.072 64.211 63.200 -0.102 0.000 1.112 424 S HN 0.584 nan 8.310 nan 0.000 0.466 425 Y N 0.942 121.252 120.300 0.017 0.000 2.446 425 Y HA 0.521 5.069 4.550 -0.002 0.000 0.345 425 Y C 0.088 175.945 175.900 -0.072 0.000 0.984 425 Y CA -1.000 57.045 58.100 -0.091 0.000 1.058 425 Y CB 1.964 40.291 38.460 -0.222 0.000 1.220 425 Y HN 0.591 nan 8.280 nan 0.000 0.455 426 K N 4.433 124.881 120.400 0.080 0.000 2.316 426 K HA 0.518 4.837 4.320 -0.002 0.000 0.289 426 K C -1.114 175.492 176.600 0.010 0.000 1.070 426 K CA 0.108 56.415 56.287 0.033 0.000 0.928 426 K CB 0.478 32.997 32.500 0.032 0.000 1.039 426 K HN 0.481 nan 8.250 nan 0.000 0.480 427 I N 2.573 123.141 120.570 -0.004 0.000 2.582 427 I HA 0.303 4.471 4.170 -0.002 0.000 0.292 427 I C -1.235 174.879 176.117 -0.005 0.000 1.066 427 I CA -1.024 60.259 61.300 -0.028 0.000 1.053 427 I CB 2.195 40.154 38.000 -0.069 0.000 1.241 427 I HN 0.668 nan 8.210 nan 0.000 0.421 428 D N 3.474 123.884 120.400 0.018 0.000 2.803 428 D HA 0.703 5.341 4.640 -0.002 0.000 0.218 428 D C -0.190 176.126 176.300 0.027 0.000 1.245 428 D CA -0.326 53.684 54.000 0.016 0.000 0.821 428 D CB 1.794 42.604 40.800 0.017 0.000 1.626 428 D HN 0.970 nan 8.370 nan 0.000 0.487 429 G N 0.853 109.661 108.800 0.015 0.000 2.698 429 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.225 429 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.225 429 G C 0.097 175.006 174.900 0.015 0.000 1.345 429 G CA -0.201 44.910 45.100 0.018 0.000 0.871 429 G HN 0.611 nan 8.290 nan 0.000 0.540 430 K N 0.100 120.511 120.400 0.018 0.000 2.323 430 K HA 0.287 4.605 4.320 -0.002 0.000 0.197 430 K C 1.370 177.984 176.600 0.023 0.000 1.043 430 K CA 0.789 57.085 56.287 0.015 0.000 0.997 430 K CB 0.580 33.094 32.500 0.023 0.000 0.807 430 K HN 0.832 nan 8.250 nan 0.000 0.497 431 G N 0.354 109.178 108.800 0.040 0.000 2.568 431 G HA2 0.472 4.431 3.960 -0.002 0.000 0.313 431 G HA3 0.472 4.431 3.960 -0.002 0.000 0.313 431 G C -2.059 172.932 174.900 0.152 0.000 1.227 431 G CA -0.488 44.648 45.100 0.060 0.000 0.979 431 G HN 0.218 nan 8.290 nan 0.000 0.486 432 W N 0.367 121.624 121.300 -0.071 0.000 3.464 432 W HA 0.539 5.198 4.660 -0.002 0.000 0.292 432 W C -1.380 175.096 176.519 -0.073 0.000 1.262 432 W CA -0.727 56.566 57.345 -0.087 0.000 1.202 432 W CB 1.242 30.636 29.460 -0.110 0.000 1.334 432 W HN 0.815 nan 8.180 nan 0.000 0.561 433 Q N 4.407 123.426 119.800 -1.302 0.000 2.379 433 Q HA 0.304 4.643 4.340 -0.002 0.000 0.278 433 Q C 0.278 174.815 176.000 -2.439 0.000 1.068 433 Q CA -0.962 53.982 55.803 -1.432 0.000 0.816 433 Q CB 2.663 31.112 28.738 -0.482 0.000 1.387 433 Q HN 0.647 nan 8.270 nan 0.000 0.413 434 K N 0.766 119.501 120.400 -2.775 0.000 2.059 434 K HA -0.224 4.094 4.320 -0.002 0.000 0.212 434 K C -0.476 175.523 176.600 -1.002 0.000 1.050 434 K CA 2.701 57.984 56.287 -1.672 0.000 0.927 434 K CB 0.051 31.726 32.500 -1.377 0.000 0.714 434 K HN 0.892 nan 8.250 nan 0.000 0.447 435 D N -3.809 116.038 120.400 -0.921 0.000 2.827 435 D HA -0.032 4.607 4.640 -0.002 0.000 0.336 435 D C -0.164 175.960 176.300 -0.293 0.000 1.374 435 D CA -0.727 52.991 54.000 -0.471 0.000 0.794 435 D CB 0.341 40.965 40.800 -0.292 0.000 1.364 435 D HN -0.095 nan 8.370 nan 0.000 0.464 436 K N -0.195 120.113 120.400 -0.154 0.000 2.286 436 K HA -0.185 4.134 4.320 -0.002 0.000 0.203 436 K C 1.541 178.154 176.600 0.022 0.000 1.045 436 K CA 1.956 58.210 56.287 -0.055 0.000 0.935 436 K CB -0.298 32.175 32.500 -0.045 0.000 0.737 436 K HN 0.428 nan 8.250 nan 0.000 0.460 437 S N -0.542 115.179 115.700 0.036 0.000 2.419 437 S HA -0.148 4.321 4.470 -0.002 0.000 0.233 437 S C 1.315 176.065 174.600 0.250 0.000 1.016 437 S CA 0.628 58.900 58.200 0.119 0.000 0.974 437 S CB -0.516 62.760 63.200 0.127 0.000 0.786 437 S HN 0.442 nan 8.310 nan 0.000 0.492 438 W N 3.101 124.369 121.300 -0.053 0.000 2.961 438 W HA 0.402 5.061 4.660 -0.002 0.000 0.240 438 W C 1.909 178.433 176.519 0.008 0.000 1.305 438 W CA -0.273 57.059 57.345 -0.020 0.000 1.465 438 W CB -1.278 28.160 29.460 -0.038 0.000 1.135 438 W HN 0.616 nan 8.180 nan 0.000 0.688 439 G N 0.908 109.821 108.800 0.189 0.000 2.622 439 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.307 439 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.307 439 G C 1.270 176.236 174.900 0.109 0.000 1.226 439 G CA 0.810 45.976 45.100 0.110 0.000 0.997 439 G HN 0.480 nan 8.290 nan 0.000 0.551 440 G N -0.854 108.006 108.800 0.100 0.000 2.712 440 G HA2 0.336 4.295 3.960 -0.002 0.000 0.212 440 G HA3 0.336 4.295 3.960 -0.002 0.000 0.212 440 G C 0.655 175.620 174.900 0.109 0.000 1.142 440 G CA 0.967 46.117 45.100 0.083 0.000 0.789 440 G HN 0.800 nan 8.290 nan 0.000 0.535 441 Y N 2.060 122.394 120.300 0.058 0.000 2.359 441 Y HA 0.357 4.906 4.550 -0.002 0.000 0.330 441 Y C -0.054 175.953 175.900 0.179 0.000 1.143 441 Y CA -0.470 57.670 58.100 0.066 0.000 1.318 441 Y CB 0.468 38.901 38.460 -0.045 0.000 1.234 441 Y HN -0.013 nan 8.280 nan 0.000 0.522 442 N N 3.617 121.860 118.700 -0.761 0.000 2.277 442 N HA 0.290 5.029 4.740 -0.002 0.000 0.286 442 N C -1.812 173.402 175.510 -0.493 0.000 1.140 442 N CA -0.687 52.154 53.050 -0.349 0.000 0.799 442 N CB 2.365 40.757 38.487 -0.159 0.000 1.596 442 N HN 0.318 nan 8.380 nan 0.000 0.473 443 V N 1.518 121.462 119.914 0.051 0.000 2.461 443 V HA 0.296 4.415 4.120 -0.002 0.000 0.275 443 V C 0.562 176.678 176.094 0.037 0.000 1.047 443 V CA -0.056 62.335 62.300 0.151 0.000 0.955 443 V CB 0.931 32.964 31.823 0.351 0.000 0.988 443 V HN 0.810 nan 8.190 nan 0.000 0.471 444 T N 3.612 118.164 114.554 -0.002 0.000 2.888 444 T HA 0.759 5.107 4.350 -0.002 0.000 0.284 444 T C -0.448 174.231 174.700 -0.035 0.000 1.017 444 T CA -1.022 61.077 62.100 -0.002 0.000 1.022 444 T CB 1.712 70.596 68.868 0.028 0.000 1.013 444 T HN 0.786 nan 8.240 nan 0.000 0.465 445 R N 1.067 121.532 120.500 -0.059 0.000 2.787 445 R HA 0.531 4.870 4.340 -0.002 0.000 0.271 445 R C -0.016 176.259 176.300 -0.041 0.000 0.993 445 R CA -1.025 54.975 56.100 -0.167 0.000 0.993 445 R CB 0.659 30.817 30.300 -0.236 0.000 1.155 445 R HN 0.724 nan 8.270 nan 0.000 0.486 446 Y N -0.961 119.362 120.300 0.039 0.000 2.397 446 Y HA 0.226 4.775 4.550 -0.002 0.000 0.292 446 Y C 0.414 176.336 175.900 0.037 0.000 1.115 446 Y CA -0.100 58.029 58.100 0.048 0.000 1.208 446 Y CB 0.014 38.518 38.460 0.073 0.000 1.046 446 Y HN 0.628 nan 8.280 nan 0.000 0.552 447 E N 1.561 121.773 120.200 0.021 0.000 2.114 447 E HA 0.435 4.784 4.350 -0.002 0.000 0.266 447 E C -1.469 175.113 176.600 -0.030 0.000 0.896 447 E CA -0.691 55.726 56.400 0.028 0.000 0.750 447 E CB 1.278 31.000 29.700 0.037 0.000 1.121 447 E HN 0.011 nan 8.360 nan 0.000 0.413 448 V N 5.505 125.414 119.914 -0.008 0.000 2.427 448 V HA 0.175 4.294 4.120 -0.002 0.000 0.268 448 V C -0.014 176.067 176.094 -0.023 0.000 1.046 448 V CA -0.418 61.871 62.300 -0.019 0.000 0.970 448 V CB 0.781 32.602 31.823 -0.004 0.000 1.001 448 V HN 0.526 nan 8.190 nan 0.000 0.476 449 V N 2.445 122.337 119.914 -0.036 0.000 2.398 449 V HA 0.602 4.721 4.120 -0.002 0.000 0.282 449 V C -0.352 175.720 176.094 -0.036 0.000 1.014 449 V CA -1.024 61.254 62.300 -0.038 0.000 0.838 449 V CB 1.282 33.074 31.823 -0.052 0.000 1.018 449 V HN 0.665 nan 8.190 nan 0.000 0.432 450 N N 3.214 121.899 118.700 -0.025 0.000 2.530 450 N HA 0.823 5.562 4.740 -0.002 0.000 0.277 450 N C 0.642 176.140 175.510 -0.020 0.000 1.168 450 N CA 1.040 54.079 53.050 -0.018 0.000 0.979 450 N CB 1.792 40.274 38.487 -0.010 0.000 1.141 450 N HN 1.437 nan 8.380 nan 0.000 0.459 451 G N 1.073 109.864 108.800 -0.015 0.000 2.297 451 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.209 451 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.209 451 G C -1.285 173.606 174.900 -0.014 0.000 1.267 451 G CA -0.848 44.242 45.100 -0.016 0.000 1.127 451 G HN 0.504 nan 8.290 nan 0.000 0.498 452 N N 1.438 120.125 118.700 -0.021 0.000 2.415 452 N HA 0.421 5.159 4.740 -0.002 0.000 0.246 452 N C -0.033 175.460 175.510 -0.030 0.000 1.078 452 N CA -0.142 52.896 53.050 -0.021 0.000 0.942 452 N CB 0.757 39.224 38.487 -0.033 0.000 1.140 452 N HN 0.423 nan 8.380 nan 0.000 0.501 453 I N 2.586 123.155 120.570 -0.003 0.000 2.315 453 I HA 0.134 4.303 4.170 -0.002 0.000 0.291 453 I C 0.627 176.714 176.117 -0.051 0.000 1.006 453 I CA -0.722 60.547 61.300 -0.051 0.000 1.265 453 I CB 0.772 38.751 38.000 -0.035 0.000 1.387 453 I HN 0.450 nan 8.210 nan 0.000 0.475 454 D N 5.095 125.377 120.400 -0.196 0.000 2.487 454 D HA 0.163 4.802 4.640 -0.002 0.000 0.262 454 D C 0.919 176.855 176.300 -0.608 0.000 1.130 454 D CA -0.738 53.143 54.000 -0.198 0.000 1.038 454 D CB 1.073 41.802 40.800 -0.118 0.000 1.142 454 D HN 0.231 nan 8.370 nan 0.000 0.575 455 L N 0.239 121.233 121.223 -0.383 0.000 2.042 455 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 455 L C 1.930 178.603 176.870 -0.327 0.000 1.076 455 L CA 1.899 56.458 54.840 -0.468 0.000 0.749 455 L CB -0.761 41.308 42.059 0.017 0.000 0.893 455 L HN 0.443 nan 8.230 nan 0.000 0.432 456 K N -0.878 119.408 120.400 -0.190 0.000 2.063 456 K HA -0.258 4.061 4.320 -0.002 0.000 0.208 456 K C 2.158 178.669 176.600 -0.150 0.000 1.048 456 K CA 1.702 57.917 56.287 -0.120 0.000 0.928 456 K CB -0.250 32.201 32.500 -0.081 0.000 0.713 456 K HN 0.365 nan 8.250 nan 0.000 0.442 457 Q N 1.111 120.782 119.800 -0.216 0.000 2.050 457 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 457 Q C 1.903 177.764 176.000 -0.231 0.000 0.980 457 Q CA 2.044 57.728 55.803 -0.198 0.000 0.840 457 Q CB -0.395 28.219 28.738 -0.206 0.000 0.898 457 Q HN 0.282 nan 8.270 nan 0.000 0.424 458 A N 0.199 122.743 122.820 -0.459 0.000 1.978 458 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 458 A C 2.153 179.753 177.584 0.028 0.000 1.170 458 A CA 1.626 53.395 52.037 -0.447 0.000 0.636 458 A CB -0.760 17.398 19.000 -1.403 0.000 0.810 458 A HN 0.514 nan 8.150 nan 0.000 0.448 459 I N -1.041 119.559 120.570 0.050 0.000 2.233 459 I HA -0.212 3.957 4.170 -0.002 0.000 0.243 459 I C 2.539 178.703 176.117 0.078 0.000 1.093 459 I CA 1.581 62.973 61.300 0.154 0.000 1.380 459 I CB -0.352 37.709 38.000 0.100 0.000 1.067 459 I HN 0.544 nan 8.210 nan 0.000 0.413 460 E N 1.214 121.424 120.200 0.018 0.000 2.070 460 E HA -0.257 4.092 4.350 -0.002 0.000 0.197 460 E C 1.801 178.423 176.600 0.036 0.000 1.004 460 E CA 2.010 58.421 56.400 0.017 0.000 0.805 460 E CB 0.059 29.746 29.700 -0.022 0.000 0.744 460 E HN 0.498 nan 8.360 nan 0.000 0.451 461 S N -0.600 115.108 115.700 0.013 0.000 2.557 461 S HA 0.141 4.610 4.470 -0.002 0.000 0.223 461 S C 0.600 175.225 174.600 0.041 0.000 0.969 461 S CA 0.269 58.480 58.200 0.019 0.000 0.927 461 S CB 0.639 63.816 63.200 -0.039 0.000 0.806 461 S HN 0.201 nan 8.310 nan 0.000 0.489 462 S N 2.285 118.053 115.700 0.112 0.000 3.550 462 S HA -0.193 4.276 4.470 -0.002 0.000 0.372 462 S C -0.232 174.362 174.600 -0.009 0.000 0.966 462 S CA 0.481 58.780 58.200 0.165 0.000 1.229 462 S CB -1.928 61.460 63.200 0.315 0.000 0.917 462 S HN 0.755 nan 8.310 nan 0.000 0.496 463 D N 1.190 121.617 120.400 0.046 0.000 2.363 463 D HA 0.101 4.740 4.640 -0.002 0.000 0.263 463 D C 1.362 177.676 176.300 0.023 0.000 1.258 463 D CA -0.216 53.734 54.000 -0.083 0.000 0.907 463 D CB 0.317 41.063 40.800 -0.090 0.000 1.107 463 D HN 0.460 nan 8.370 nan 0.000 0.495 464 N N 3.804 122.370 118.700 -0.223 0.000 2.166 464 N HA -0.128 4.610 4.740 -0.002 0.000 0.186 464 N C 1.784 177.063 175.510 -0.385 0.000 1.019 464 N CA 0.714 53.530 53.050 -0.390 0.000 0.856 464 N CB 0.076 38.066 38.487 -0.830 0.000 0.993 464 N HN 0.591 nan 8.380 nan 0.000 0.426 465 I N -0.113 120.281 120.570 -0.294 0.000 2.252 465 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 465 I C 2.063 177.944 176.117 -0.393 0.000 1.102 465 I CA 0.681 61.790 61.300 -0.317 0.000 1.385 465 I CB -0.274 37.552 38.000 -0.290 0.000 1.064 465 I HN -0.041 nan 8.210 nan 0.000 0.414 466 F N 1.709 121.395 119.950 -0.440 0.000 2.065 466 F HA -0.299 4.227 4.527 -0.002 0.000 0.298 466 F C 2.105 177.570 175.800 -0.558 0.000 1.112 466 F CA 1.901 59.575 58.000 -0.543 0.000 1.212 466 F CB -0.482 38.153 39.000 -0.608 0.000 0.975 466 F HN -0.097 nan 8.300 nan 0.000 0.476 467 F N -0.016 119.954 119.950 0.033 0.000 2.325 467 F HA -0.005 4.521 4.527 -0.002 0.000 0.299 467 F C 2.463 178.249 175.800 -0.024 0.000 1.090 467 F CA 0.739 58.760 58.000 0.034 0.000 1.392 467 F CB -1.121 38.005 39.000 0.209 0.000 1.053 467 F HN 0.070 nan 8.300 nan 0.000 0.521 468 A N 0.607 123.479 122.820 0.086 0.000 1.902 468 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 468 A C 2.291 179.809 177.584 -0.110 0.000 1.181 468 A CA 1.338 53.456 52.037 0.136 0.000 0.623 468 A CB -0.545 18.570 19.000 0.192 0.000 0.818 468 A HN 0.287 nan 8.150 nan 0.000 0.443 469 R N -0.733 119.468 120.500 -0.498 0.000 2.115 469 R HA -0.040 4.299 4.340 -0.002 0.000 0.230 469 R C 1.960 177.938 176.300 -0.538 0.000 1.111 469 R CA 1.251 56.892 56.100 -0.765 0.000 0.976 469 R CB -0.488 28.855 30.300 -1.596 0.000 0.870 469 R HN 0.392 nan 8.270 nan 0.000 0.445 470 V N 1.093 120.736 119.914 -0.452 0.000 2.427 470 V HA -0.224 3.894 4.120 -0.002 0.000 0.248 470 V C 2.441 178.534 176.094 -0.002 0.000 1.051 470 V CA 1.950 64.146 62.300 -0.174 0.000 1.048 470 V CB -0.557 31.191 31.823 -0.126 0.000 0.666 470 V HN 0.380 nan 8.190 nan 0.000 0.456 471 A N -0.252 122.587 122.820 0.031 0.000 1.873 471 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 471 A C 2.199 179.794 177.584 0.018 0.000 1.186 471 A CA 1.632 53.704 52.037 0.059 0.000 0.616 471 A CB -0.528 18.424 19.000 -0.080 0.000 0.823 471 A HN 0.483 nan 8.150 nan 0.000 0.442 472 L N -0.844 120.384 121.223 0.008 0.000 2.042 472 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 472 L C 2.651 179.550 176.870 0.048 0.000 1.076 472 L CA 1.909 56.781 54.840 0.053 0.000 0.749 472 L CB -0.502 41.616 42.059 0.098 0.000 0.893 472 L HN 0.540 nan 8.230 nan 0.000 0.432 473 E N 0.584 120.798 120.200 0.024 0.000 2.110 473 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 473 E C 2.155 178.793 176.600 0.063 0.000 0.988 473 E CA 1.174 57.602 56.400 0.047 0.000 0.804 473 E CB -0.113 29.621 29.700 0.056 0.000 0.745 473 E HN 0.406 nan 8.360 nan 0.000 0.458 474 L N -0.574 120.699 121.223 0.083 0.000 2.179 474 L HA 0.166 4.505 4.340 -0.002 0.000 0.208 474 L C 1.106 178.039 176.870 0.105 0.000 1.096 474 L CA 0.359 55.263 54.840 0.108 0.000 0.779 474 L CB -0.445 41.719 42.059 0.174 0.000 0.922 474 L HN 0.349 nan 8.230 nan 0.000 0.443 475 G N -0.678 108.179 108.800 0.095 0.000 2.716 475 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.686 475 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.686 475 G C 0.705 175.671 174.900 0.110 0.000 1.337 475 G CA -0.087 45.062 45.100 0.082 0.000 0.829 475 G HN 0.252 nan 8.290 nan 0.000 0.599 476 S N 0.807 116.556 115.700 0.081 0.000 2.374 476 S HA -0.198 4.271 4.470 -0.002 0.000 0.227 476 S C 2.104 176.792 174.600 0.148 0.000 1.037 476 S CA 1.931 60.195 58.200 0.106 0.000 1.024 476 S CB -0.212 63.021 63.200 0.056 0.000 0.861 476 S HN 0.968 nan 8.310 nan 0.000 0.456 477 K N 1.565 122.026 120.400 0.101 0.000 2.026 477 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 477 K C 2.153 178.807 176.600 0.090 0.000 1.048 477 K CA 1.475 57.813 56.287 0.084 0.000 0.929 477 K CB -0.243 32.291 32.500 0.057 0.000 0.713 477 K HN 0.401 nan 8.250 nan 0.000 0.439 478 K N -0.421 120.038 120.400 0.098 0.000 2.148 478 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 478 K C 2.032 178.694 176.600 0.104 0.000 1.050 478 K CA 1.145 57.481 56.287 0.083 0.000 0.942 478 K CB -0.206 32.341 32.500 0.079 0.000 0.724 478 K HN 0.118 nan 8.250 nan 0.000 0.446 479 F N 2.395 122.356 119.950 0.019 0.000 2.084 479 F HA -0.211 4.315 4.527 -0.002 0.000 0.296 479 F C 2.464 178.272 175.800 0.012 0.000 1.111 479 F CA 1.852 59.864 58.000 0.020 0.000 1.224 479 F CB -0.197 38.820 39.000 0.028 0.000 0.991 479 F HN 0.042 nan 8.300 nan 0.000 0.471 480 E N 0.472 120.768 120.200 0.160 0.000 2.058 480 E HA -0.295 4.054 4.350 -0.002 0.000 0.194 480 E C 2.372 178.942 176.600 -0.051 0.000 0.997 480 E CA 1.653 58.077 56.400 0.041 0.000 0.801 480 E CB -0.426 29.339 29.700 0.108 0.000 0.746 480 E HN 0.440 nan 8.360 nan 0.000 0.450 481 K N -0.079 120.309 120.400 -0.021 0.000 2.063 481 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 481 K C 2.153 178.703 176.600 -0.083 0.000 1.048 481 K CA 1.534 57.800 56.287 -0.034 0.000 0.928 481 K CB -0.514 31.980 32.500 -0.010 0.000 0.713 481 K HN 0.277 nan 8.250 nan 0.000 0.442 482 G N 1.460 110.188 108.800 -0.121 0.000 2.459 482 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 482 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 482 G C 1.478 176.244 174.900 -0.223 0.000 1.183 482 G CA 0.889 45.888 45.100 -0.168 0.000 0.776 482 G HN 0.173 nan 8.290 nan 0.000 0.552 483 M N 0.426 119.833 119.600 -0.322 0.000 2.082 483 M HA -0.066 4.413 4.480 -0.002 0.000 0.258 483 M C 2.380 178.579 176.300 -0.168 0.000 1.069 483 M CA 1.492 56.620 55.300 -0.287 0.000 1.102 483 M CB -0.945 31.463 32.600 -0.321 0.000 1.336 483 M HN 0.274 nan 8.290 nan 0.000 0.404 484 K N 0.359 120.685 120.400 -0.123 0.000 2.057 484 K HA -0.193 4.125 4.320 -0.002 0.000 0.207 484 K C 2.086 178.630 176.600 -0.094 0.000 1.049 484 K CA 1.471 57.712 56.287 -0.075 0.000 0.931 484 K CB -0.063 32.412 32.500 -0.043 0.000 0.714 484 K HN 0.169 nan 8.250 nan 0.000 0.440 485 K N 0.637 120.972 120.400 -0.107 0.000 2.147 485 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 485 K C 1.739 178.240 176.600 -0.166 0.000 1.049 485 K CA 1.047 57.265 56.287 -0.115 0.000 0.936 485 K CB 0.022 32.462 32.500 -0.100 0.000 0.722 485 K HN 0.181 nan 8.250 nan 0.000 0.446 486 L N -0.807 120.305 121.223 -0.186 0.000 2.478 486 L HA 0.043 4.382 4.340 -0.002 0.000 0.223 486 L C 1.318 177.991 176.870 -0.328 0.000 1.140 486 L CA 0.783 55.481 54.840 -0.237 0.000 0.842 486 L CB -0.012 41.924 42.059 -0.205 0.000 0.953 486 L HN 0.609 nan 8.230 nan 0.000 0.452 487 G N -0.486 108.159 108.800 -0.257 0.000 2.184 487 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.206 487 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.206 487 G C 0.199 175.069 174.900 -0.050 0.000 0.995 487 G CA -0.175 44.774 45.100 -0.251 0.000 0.651 487 G HN 0.046 nan 8.290 nan 0.000 0.511 488 V N 1.112 120.989 119.914 -0.062 0.000 2.446 488 V HA 0.524 4.643 4.120 -0.002 0.000 0.276 488 V C 1.577 177.693 176.094 0.037 0.000 1.030 488 V CA 1.663 63.965 62.300 0.004 0.000 1.033 488 V CB 0.418 32.219 31.823 -0.036 0.000 0.993 488 V HN 1.794 nan 8.190 nan 0.000 0.477 489 G N 4.178 113.031 108.800 0.088 0.000 2.481 489 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.200 489 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.200 489 G C 0.073 175.042 174.900 0.114 0.000 1.012 489 G CA -0.174 44.978 45.100 0.087 0.000 0.676 489 G HN 0.611 nan 8.290 nan 0.000 0.488 490 E N 1.360 121.650 120.200 0.151 0.000 2.371 490 E HA 0.452 4.801 4.350 -0.002 0.000 0.257 490 E C -0.790 175.928 176.600 0.197 0.000 1.134 490 E CA -0.366 56.144 56.400 0.183 0.000 0.919 490 E CB 0.567 30.426 29.700 0.266 0.000 1.025 490 E HN 0.335 nan 8.360 nan 0.000 0.438 491 D N 0.697 121.176 120.400 0.131 0.000 2.382 491 D HA 0.116 4.755 4.640 -0.002 0.000 0.245 491 D C -0.395 175.910 176.300 0.009 0.000 1.120 491 D CA 0.065 54.103 54.000 0.062 0.000 0.890 491 D CB 0.500 41.307 40.800 0.011 0.000 1.201 491 D HN 0.223 nan 8.370 nan 0.000 0.433 492 I N 4.126 124.663 120.570 -0.055 0.000 2.379 492 I HA 0.129 4.298 4.170 -0.002 0.000 0.290 492 I C -1.581 174.308 176.117 -0.380 0.000 1.063 492 I CA -1.611 59.499 61.300 -0.317 0.000 1.351 492 I CB 0.754 38.716 38.000 -0.063 0.000 1.410 492 I HN 0.189 nan 8.210 nan 0.000 0.505 493 P HA 0.046 nan 4.420 nan 0.000 0.231 493 P C -0.200 176.957 177.300 -0.237 0.000 1.756 493 P CA 0.195 63.040 63.100 -0.426 0.000 0.990 493 P CB 0.299 31.668 31.700 -0.552 0.000 1.973 494 S N 1.278 116.936 115.700 -0.070 0.000 2.766 494 S HA 0.387 4.856 4.470 -0.002 0.000 0.307 494 S C 0.592 175.269 174.600 0.128 0.000 1.121 494 S CA -0.605 57.662 58.200 0.112 0.000 0.980 494 S CB 0.989 64.407 63.200 0.363 0.000 1.159 494 S HN 0.223 nan 8.310 nan 0.000 0.546 495 D N -0.068 120.467 120.400 0.225 0.000 2.368 495 D HA 0.151 4.790 4.640 -0.002 0.000 0.218 495 D C -0.411 176.070 176.300 0.301 0.000 1.112 495 D CA 0.026 54.165 54.000 0.231 0.000 0.834 495 D CB -0.259 40.681 40.800 0.232 0.000 0.953 495 D HN 0.349 nan 8.370 nan 0.000 0.505 496 Y N 0.651 120.990 120.300 0.065 0.000 2.504 496 Y HA 0.415 4.964 4.550 -0.002 0.000 0.344 496 Y C -2.808 172.915 175.900 -0.296 0.000 1.023 496 Y CA -2.405 55.622 58.100 -0.122 0.000 1.020 496 Y CB 2.398 40.744 38.460 -0.191 0.000 1.282 496 Y HN -0.252 nan 8.280 nan 0.000 0.454 497 P HA 0.200 nan 4.420 nan 0.000 0.279 497 P C -1.326 175.596 177.300 -0.630 0.000 1.318 497 P CA 0.567 63.270 63.100 -0.662 0.000 0.819 497 P CB -0.218 31.113 31.700 -0.615 0.000 0.927 498 F N 2.534 122.443 119.950 -0.069 0.000 2.450 498 F HA 0.354 4.879 4.527 -0.002 0.000 0.332 498 F C 0.880 176.664 175.800 -0.028 0.000 1.093 498 F CA -0.903 57.153 58.000 0.094 0.000 1.003 498 F CB 1.048 40.167 39.000 0.198 0.000 1.151 498 F HN 0.220 nan 8.300 nan 0.000 0.474 499 Y N 2.662 123.111 120.300 0.250 0.000 2.425 499 Y HA 0.064 4.613 4.550 -0.002 0.000 0.331 499 Y C 0.898 176.895 175.900 0.161 0.000 1.157 499 Y CA -0.601 57.589 58.100 0.150 0.000 1.372 499 Y CB 0.338 38.867 38.460 0.113 0.000 1.253 499 Y HN 0.509 nan 8.280 nan 0.000 0.536 500 N N 2.039 120.879 118.700 0.235 0.000 2.482 500 N HA 0.323 5.062 4.740 -0.002 0.000 0.260 500 N C -0.442 175.187 175.510 0.198 0.000 1.236 500 N CA -0.426 52.741 53.050 0.194 0.000 0.938 500 N CB 1.095 39.664 38.487 0.137 0.000 1.128 500 N HN 0.645 nan 8.380 nan 0.000 0.448 501 A N 0.893 123.813 122.820 0.167 0.000 2.366 501 A HA 0.148 4.466 4.320 -0.002 0.000 0.249 501 A C 0.030 177.681 177.584 0.111 0.000 1.084 501 A CA -0.254 51.865 52.037 0.137 0.000 0.794 501 A CB 0.234 19.302 19.000 0.113 0.000 1.034 501 A HN 0.706 nan 8.150 nan 0.000 0.491 502 Q N 0.494 120.351 119.800 0.095 0.000 2.348 502 Q HA 0.675 5.014 4.340 -0.002 0.000 0.265 502 Q C -0.717 175.324 176.000 0.069 0.000 0.998 502 Q CA 0.014 55.863 55.803 0.078 0.000 0.831 502 Q CB 1.618 30.397 28.738 0.068 0.000 1.251 502 Q HN 0.737 nan 8.270 nan 0.000 0.456 509 D N 1.012 121.403 120.400 -0.014 0.000 2.234 509 D HA -0.036 4.602 4.640 -0.002 0.000 0.205 509 D C 0.855 177.140 176.300 -0.026 0.000 0.962 509 D CA 0.644 54.639 54.000 -0.008 0.000 0.855 509 D CB 0.175 40.974 40.800 -0.003 0.000 0.951 509 D HN 0.181 nan 8.370 nan 0.000 0.500 510 N N 2.076 120.744 118.700 -0.054 0.000 2.416 510 N HA -0.091 4.648 4.740 -0.002 0.000 0.265 510 N C 0.974 176.426 175.510 -0.096 0.000 1.195 510 N CA 0.221 53.219 53.050 -0.087 0.000 0.943 510 N CB 1.313 39.725 38.487 -0.125 0.000 1.115 510 N HN 0.095 nan 8.380 nan 0.000 0.481 511 E N 4.093 124.259 120.200 -0.058 0.000 2.130 511 E HA -0.200 4.149 4.350 -0.002 0.000 0.196 511 E C 1.333 177.895 176.600 -0.064 0.000 0.998 511 E CA 1.226 57.634 56.400 0.013 0.000 0.806 511 E CB 0.139 29.923 29.700 0.140 0.000 0.738 511 E HN 0.744 nan 8.360 nan 0.000 0.459 512 I N 0.899 121.264 120.570 -0.341 0.000 2.286 512 I HA -0.209 3.959 4.170 -0.002 0.000 0.245 512 I C 2.484 178.390 176.117 -0.352 0.000 1.104 512 I CA 0.344 61.269 61.300 -0.625 0.000 1.397 512 I CB -0.224 37.198 38.000 -0.965 0.000 1.072 512 I HN 0.319 nan 8.210 nan 0.000 0.417 513 L N 1.011 122.065 121.223 -0.283 0.000 2.201 513 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 513 L C 2.221 178.982 176.870 -0.183 0.000 1.105 513 L CA 1.687 56.398 54.840 -0.215 0.000 0.775 513 L CB -0.539 41.415 42.059 -0.175 0.000 0.913 513 L HN 0.307 nan 8.230 nan 0.000 0.440 514 L N -0.262 120.862 121.223 -0.165 0.000 2.072 514 L HA -0.137 4.202 4.340 -0.002 0.000 0.205 514 L C 2.635 179.393 176.870 -0.188 0.000 1.079 514 L CA 1.277 55.978 54.840 -0.231 0.000 0.752 514 L CB -0.312 41.655 42.059 -0.153 0.000 0.906 514 L HN 0.314 nan 8.230 nan 0.000 0.436 515 A N -0.174 122.651 122.820 0.008 0.000 1.877 515 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 515 A C 1.839 179.547 177.584 0.207 0.000 1.186 515 A CA 2.007 54.165 52.037 0.202 0.000 0.620 515 A CB -0.647 18.654 19.000 0.501 0.000 0.822 515 A HN 0.462 nan 8.150 nan 0.000 0.443 516 D N -0.093 120.348 120.400 0.070 0.000 2.117 516 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 516 D C 2.195 178.274 176.300 -0.369 0.000 0.987 516 D CA 1.524 55.418 54.000 -0.176 0.000 0.829 516 D CB -0.430 40.277 40.800 -0.154 0.000 0.961 516 D HN 0.354 nan 8.370 nan 0.000 0.460 517 S N 0.024 115.581 115.700 -0.239 0.000 2.440 517 S HA -0.090 4.379 4.470 -0.002 0.000 0.238 517 S C 2.003 176.530 174.600 -0.121 0.000 1.010 517 S CA 0.974 59.051 58.200 -0.205 0.000 0.972 517 S CB -0.375 62.660 63.200 -0.275 0.000 0.774 517 S HN 0.415 nan 8.310 nan 0.000 0.501 518 G N 0.617 109.356 108.800 -0.100 0.000 2.422 518 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.218 518 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.218 518 G C 0.880 175.959 174.900 0.298 0.000 1.140 518 G CA 0.731 45.920 45.100 0.148 0.000 0.775 518 G HN 0.764 nan 8.290 nan 0.000 0.545 519 Y N -2.395 117.992 120.300 0.146 0.000 2.716 519 Y HA 0.508 5.057 4.550 -0.002 0.000 0.260 519 Y C 1.201 177.170 175.900 0.114 0.000 1.141 519 Y CA -0.822 57.360 58.100 0.137 0.000 1.168 519 Y CB 0.017 38.599 38.460 0.203 0.000 1.189 519 Y HN 0.176 nan 8.280 nan 0.000 0.549 520 G N 1.128 109.857 108.800 -0.119 0.000 2.137 520 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.237 520 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.237 520 G C 0.211 175.025 174.900 -0.144 0.000 1.002 520 G CA 0.310 45.361 45.100 -0.083 0.000 0.702 520 G HN 0.547 nan 8.290 nan 0.000 0.515 521 Q N -0.311 119.268 119.800 -0.368 0.000 2.165 521 Q HA 0.412 4.751 4.340 -0.002 0.000 0.245 521 Q C 1.487 177.382 176.000 -0.176 0.000 0.841 521 Q CA 0.156 55.817 55.803 -0.237 0.000 1.078 521 Q CB 1.046 29.626 28.738 -0.264 0.000 1.169 521 Q HN 0.511 nan 8.270 nan 0.000 0.475 522 G N 0.616 109.326 108.800 -0.149 0.000 3.022 522 G HA2 0.095 4.053 3.960 -0.002 0.000 0.157 522 G HA3 0.095 4.053 3.960 -0.002 0.000 0.157 522 G C 0.517 175.388 174.900 -0.049 0.000 1.468 522 G CA -0.131 44.906 45.100 -0.105 0.000 1.058 522 G HN 0.075 nan 8.290 nan 0.000 0.581 523 E N -0.286 119.898 120.200 -0.025 0.000 2.603 523 E HA 0.231 4.579 4.350 -0.002 0.000 0.211 523 E C 0.202 176.818 176.600 0.026 0.000 0.995 523 E CA -0.244 56.155 56.400 -0.002 0.000 0.990 523 E CB 0.766 30.460 29.700 -0.009 0.000 1.036 523 E HN 0.308 nan 8.360 nan 0.000 0.475 524 I N 1.923 122.517 120.570 0.040 0.000 2.496 524 I HA 0.129 4.298 4.170 -0.002 0.000 0.285 524 I C 0.133 176.290 176.117 0.067 0.000 1.080 524 I CA -0.034 61.304 61.300 0.064 0.000 1.404 524 I CB 0.615 38.670 38.000 0.092 0.000 1.403 524 I HN -0.195 nan 8.210 nan 0.000 0.539 525 L N 7.845 129.113 121.223 0.074 0.000 2.356 525 L HA 0.606 4.945 4.340 -0.002 0.000 0.277 525 L C -0.573 176.359 176.870 0.104 0.000 0.996 525 L CA -0.447 54.447 54.840 0.090 0.000 0.822 525 L CB 1.786 43.892 42.059 0.079 0.000 1.256 525 L HN 0.481 nan 8.230 nan 0.000 0.413 526 I N 2.408 123.050 120.570 0.119 0.000 2.689 526 I HA 0.308 4.477 4.170 -0.002 0.000 0.299 526 I C -0.174 176.047 176.117 0.172 0.000 1.059 526 I CA -0.715 60.660 61.300 0.126 0.000 1.055 526 I CB 2.254 40.299 38.000 0.075 0.000 1.243 526 I HN 0.596 nan 8.210 nan 0.000 0.425 527 N N 5.804 124.621 118.700 0.195 0.000 2.513 527 N HA 0.127 4.866 4.740 -0.002 0.000 0.268 527 N C -2.040 173.596 175.510 0.210 0.000 1.180 527 N CA -1.115 52.079 53.050 0.239 0.000 0.948 527 N CB 1.834 40.489 38.487 0.281 0.000 1.083 527 N HN 0.255 nan 8.380 nan 0.000 0.455 528 P HA -0.147 nan 4.420 nan 0.000 0.216 528 P C 1.464 178.854 177.300 0.149 0.000 1.153 528 P CA 0.871 64.161 63.100 0.317 0.000 0.858 528 P CB 0.281 32.215 31.700 0.389 0.000 0.789 529 V N -0.294 119.651 119.914 0.051 0.000 2.407 529 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 529 V C 2.692 178.733 176.094 -0.087 0.000 1.055 529 V CA 1.949 64.166 62.300 -0.139 0.000 1.049 529 V CB -1.259 30.200 31.823 -0.605 0.000 0.662 529 V HN 0.194 nan 8.190 nan 0.000 0.455 530 Q N -0.112 119.680 119.800 -0.013 0.000 2.119 530 Q HA -0.163 4.176 4.340 -0.002 0.000 0.201 530 Q C 2.167 178.213 176.000 0.076 0.000 0.972 530 Q CA 1.813 57.682 55.803 0.110 0.000 0.847 530 Q CB -0.167 28.684 28.738 0.188 0.000 0.903 530 Q HN 0.641 nan 8.270 nan 0.000 0.433 531 I N 0.483 121.071 120.570 0.031 0.000 2.226 531 I HA -0.285 3.883 4.170 -0.002 0.000 0.245 531 I C 2.345 178.461 176.117 -0.001 0.000 1.100 531 I CA 0.831 62.116 61.300 -0.025 0.000 1.374 531 I CB -0.234 37.648 38.000 -0.196 0.000 1.057 531 I HN 0.348 nan 8.210 nan 0.000 0.413 532 L N 0.541 121.751 121.223 -0.023 0.000 2.046 532 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 532 L C 2.857 179.764 176.870 0.062 0.000 1.077 532 L CA 2.012 56.846 54.840 -0.009 0.000 0.747 532 L CB -0.258 41.801 42.059 -0.000 0.000 0.896 532 L HN 0.402 nan 8.230 nan 0.000 0.432 533 S N -0.379 115.361 115.700 0.067 0.000 2.402 533 S HA -0.172 4.297 4.470 -0.002 0.000 0.229 533 S C 1.851 176.484 174.600 0.054 0.000 1.021 533 S CA 1.002 59.257 58.200 0.093 0.000 0.974 533 S CB -0.666 62.655 63.200 0.202 0.000 0.800 533 S HN 0.450 nan 8.310 nan 0.000 0.484 534 I N -0.162 120.434 120.570 0.042 0.000 2.252 534 I HA -0.122 4.047 4.170 -0.002 0.000 0.245 534 I C 2.264 178.397 176.117 0.026 0.000 1.102 534 I CA 1.344 62.630 61.300 -0.022 0.000 1.385 534 I CB -0.429 37.551 38.000 -0.033 0.000 1.064 534 I HN 0.217 nan 8.210 nan 0.000 0.414 535 Y N 1.009 121.261 120.300 -0.079 0.000 2.352 535 Y HA -0.216 4.333 4.550 -0.002 0.000 0.292 535 Y C 2.956 178.811 175.900 -0.075 0.000 1.136 535 Y CA 1.396 59.459 58.100 -0.062 0.000 1.227 535 Y CB -0.598 37.839 38.460 -0.040 0.000 0.991 535 Y HN 0.250 nan 8.280 nan 0.000 0.545 536 S N -0.493 115.251 115.700 0.073 0.000 2.507 536 S HA -0.126 4.343 4.470 -0.002 0.000 0.235 536 S C 2.169 176.730 174.600 -0.066 0.000 0.988 536 S CA 0.588 58.769 58.200 -0.031 0.000 0.944 536 S CB -0.577 62.611 63.200 -0.019 0.000 0.762 536 S HN 0.330 nan 8.310 nan 0.000 0.526 537 A N 2.086 124.872 122.820 -0.056 0.000 2.019 537 A HA 0.130 4.449 4.320 -0.002 0.000 0.219 537 A C 2.174 179.714 177.584 -0.073 0.000 1.164 537 A CA 1.211 53.206 52.037 -0.071 0.000 0.644 537 A CB -0.837 18.110 19.000 -0.089 0.000 0.805 537 A HN 0.590 nan 8.150 nan 0.000 0.449 538 L N -0.725 120.453 121.223 -0.075 0.000 2.189 538 L HA -0.141 4.198 4.340 -0.002 0.000 0.214 538 L C 1.104 177.941 176.870 -0.056 0.000 1.097 538 L CA 1.050 55.862 54.840 -0.047 0.000 0.764 538 L CB -0.248 41.816 42.059 0.008 0.000 0.900 538 L HN 0.326 nan 8.230 nan 0.000 0.436 539 E N -0.647 119.481 120.200 -0.121 0.000 2.989 539 E HA 0.123 4.472 4.350 -0.002 0.000 0.207 539 E C -0.398 176.141 176.600 -0.102 0.000 0.989 539 E CA 0.079 56.405 56.400 -0.123 0.000 1.186 539 E CB 0.347 29.907 29.700 -0.233 0.000 1.141 539 E HN 0.184 nan 8.360 nan 0.000 0.454 540 N N 1.336 119.993 118.700 -0.073 0.000 2.545 540 N HA 0.034 4.773 4.740 -0.002 0.000 0.283 540 N C -0.571 174.917 175.510 -0.036 0.000 1.596 540 N CA -0.108 52.909 53.050 -0.055 0.000 0.862 540 N CB -0.138 38.318 38.487 -0.052 0.000 1.422 540 N HN -0.062 nan 8.380 nan 0.000 0.489 541 N N 0.717 119.398 118.700 -0.031 0.000 2.708 541 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 541 N C 0.722 176.215 175.510 -0.028 0.000 1.097 541 N CA 1.414 54.450 53.050 -0.023 0.000 0.710 541 N CB -1.366 37.112 38.487 -0.015 0.000 1.032 541 N HN 0.696 nan 8.380 nan 0.000 0.551 542 G N -1.362 107.415 108.800 -0.039 0.000 2.157 542 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.248 542 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.248 542 G C -0.042 174.823 174.900 -0.057 0.000 0.979 542 G CA 0.382 45.453 45.100 -0.049 0.000 0.650 542 G HN 0.518 nan 8.290 nan 0.000 0.529 543 N N -0.227 118.444 118.700 -0.047 0.000 2.404 543 N HA 0.705 5.443 4.740 -0.002 0.000 0.297 543 N C -0.199 175.285 175.510 -0.042 0.000 1.163 543 N CA -0.461 52.562 53.050 -0.045 0.000 0.864 543 N CB 1.476 39.953 38.487 -0.017 0.000 1.247 543 N HN 0.196 nan 8.380 nan 0.000 0.510 544 I N 1.571 122.113 120.570 -0.046 0.000 2.362 544 I HA 0.242 4.411 4.170 -0.002 0.000 0.289 544 I C -0.186 176.010 176.117 0.131 0.000 0.994 544 I CA -0.789 60.507 61.300 -0.006 0.000 1.158 544 I CB 1.075 38.988 38.000 -0.144 0.000 1.315 544 I HN 0.172 nan 8.210 nan 0.000 0.451 545 N N 3.785 122.581 118.700 0.161 0.000 2.483 545 N HA 0.416 5.155 4.740 -0.002 0.000 0.269 545 N C -0.091 175.615 175.510 0.327 0.000 1.209 545 N CA -0.369 52.808 53.050 0.212 0.000 0.969 545 N CB 1.449 40.031 38.487 0.157 0.000 1.173 545 N HN 0.678 nan 8.380 nan 0.000 0.475 546 A N 1.959 124.947 122.820 0.280 0.000 2.450 546 A HA 0.292 4.611 4.320 -0.002 0.000 0.255 546 A C -2.046 175.682 177.584 0.240 0.000 1.096 546 A CA -0.930 51.215 52.037 0.180 0.000 0.778 546 A CB -0.311 18.692 19.000 0.005 0.000 1.031 546 A HN 0.435 nan 8.150 nan 0.000 0.494 547 P HA 0.312 nan 4.420 nan 0.000 0.279 547 P C -0.980 176.463 177.300 0.239 0.000 1.239 547 P CA 0.441 63.620 63.100 0.132 0.000 0.789 547 P CB 0.894 32.590 31.700 -0.006 0.000 0.933 548 H N 2.056 121.189 119.070 0.104 0.000 3.014 548 H HA 0.290 4.845 4.556 -0.002 0.000 0.337 548 H C -0.570 174.821 175.328 0.104 0.000 1.320 548 H CA -0.933 55.196 56.048 0.135 0.000 1.128 548 H CB 0.757 30.571 29.762 0.087 0.000 1.862 548 H HN 0.212 nan 8.280 nan 0.000 0.536 549 L N -0.737 120.567 121.223 0.135 0.000 2.966 549 L HA 0.440 4.778 4.340 -0.002 0.000 0.262 549 L C -0.261 176.631 176.870 0.037 0.000 1.165 549 L CA -0.060 54.791 54.840 0.017 0.000 0.978 549 L CB 0.030 42.086 42.059 -0.005 0.000 1.337 549 L HN 0.315 nan 8.230 nan 0.000 0.563 550 L N 1.467 122.761 121.223 0.118 0.000 2.289 550 L HA 0.394 4.733 4.340 -0.002 0.000 0.285 550 L C 1.421 178.349 176.870 0.096 0.000 1.049 550 L CA -0.652 54.207 54.840 0.032 0.000 0.804 550 L CB 1.848 43.867 42.059 -0.067 0.000 1.195 550 L HN 0.092 nan 8.230 nan 0.000 0.428 551 K N 2.525 122.940 120.400 0.025 0.000 2.074 551 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 551 K C 1.053 177.673 176.600 0.033 0.000 1.048 551 K CA 2.353 58.660 56.287 0.032 0.000 0.926 551 K CB -0.077 32.419 32.500 -0.007 0.000 0.713 551 K HN 0.720 nan 8.250 nan 0.000 0.444 552 D N -0.839 119.558 120.400 -0.005 0.000 2.319 552 D HA 0.012 4.650 4.640 -0.002 0.000 0.230 552 D C -0.459 175.824 176.300 -0.029 0.000 1.094 552 D CA -0.058 53.931 54.000 -0.017 0.000 0.856 552 D CB -0.262 40.519 40.800 -0.032 0.000 0.915 552 D HN 0.004 nan 8.370 nan 0.000 0.517 553 T N 1.251 115.792 114.554 -0.021 0.000 2.794 553 T HA 0.096 4.445 4.350 -0.002 0.000 0.296 553 T C 0.334 174.914 174.700 -0.200 0.000 0.949 553 T CA -0.480 61.558 62.100 -0.103 0.000 1.101 553 T CB 0.944 69.749 68.868 -0.104 0.000 0.905 553 T HN -0.005 nan 8.240 nan 0.000 0.516 554 K N 3.983 124.280 120.400 -0.170 0.000 2.350 554 K HA 0.139 4.458 4.320 -0.002 0.000 0.279 554 K C 0.339 176.807 176.600 -0.220 0.000 1.027 554 K CA -0.571 55.630 56.287 -0.143 0.000 0.969 554 K CB 0.447 32.901 32.500 -0.077 0.000 0.954 554 K HN 0.532 nan 8.250 nan 0.000 0.474 555 N N 3.451 122.075 118.700 -0.126 0.000 2.479 555 N HA 0.042 4.781 4.740 -0.002 0.000 0.257 555 N C -0.230 175.264 175.510 -0.026 0.000 1.232 555 N CA 0.359 53.376 53.050 -0.056 0.000 0.920 555 N CB 0.614 39.144 38.487 0.072 0.000 1.105 555 N HN 0.489 nan 8.380 nan 0.000 0.444 556 K N -1.922 118.484 120.400 0.010 0.000 2.568 556 K HA 0.426 4.745 4.320 -0.002 0.000 0.273 556 K C -1.496 175.158 176.600 0.089 0.000 0.951 556 K CA -0.934 55.373 56.287 0.033 0.000 0.854 556 K CB 0.860 33.365 32.500 0.008 0.000 1.424 556 K HN 0.049 nan 8.250 nan 0.000 0.427 557 V N 2.339 122.309 119.914 0.094 0.000 2.583 557 V HA 0.077 4.196 4.120 -0.002 0.000 0.287 557 V C 0.048 176.269 176.094 0.211 0.000 1.051 557 V CA -0.185 62.194 62.300 0.130 0.000 1.010 557 V CB 0.843 32.715 31.823 0.081 0.000 0.988 557 V HN 0.923 nan 8.190 nan 0.000 0.478 558 W N 4.818 126.127 121.300 0.015 0.000 2.780 558 W HA 0.286 4.945 4.660 -0.002 0.000 0.272 558 W C 0.363 176.887 176.519 0.007 0.000 1.116 558 W CA 0.220 57.574 57.345 0.016 0.000 1.600 558 W CB 0.430 29.904 29.460 0.025 0.000 1.086 558 W HN 0.290 nan 8.180 nan 0.000 0.584 559 K N 2.103 122.472 120.400 -0.052 0.000 2.324 559 K HA 0.343 4.661 4.320 -0.002 0.000 0.253 559 K C -0.869 175.675 176.600 -0.094 0.000 0.932 559 K CA -0.646 55.520 56.287 -0.202 0.000 0.799 559 K CB 2.601 34.834 32.500 -0.445 0.000 1.154 559 K HN -0.140 nan 8.250 nan 0.000 0.425 560 K N 1.966 122.324 120.400 -0.070 0.000 2.159 560 K HA 0.249 4.568 4.320 -0.002 0.000 0.266 560 K C -0.287 176.278 176.600 -0.059 0.000 0.975 560 K CA -0.774 55.486 56.287 -0.045 0.000 0.865 560 K CB 0.851 33.339 32.500 -0.020 0.000 1.087 560 K HN 0.538 nan 8.250 nan 0.000 0.446 561 N N 2.339 121.009 118.700 -0.051 0.000 2.686 561 N HA -0.202 4.537 4.740 -0.002 0.000 0.261 561 N C 0.653 176.122 175.510 -0.067 0.000 1.001 561 N CA 0.795 53.814 53.050 -0.050 0.000 0.764 561 N CB -1.347 37.118 38.487 -0.037 0.000 0.898 561 N HN 0.691 nan 8.380 nan 0.000 0.544 562 I N -3.035 117.482 120.570 -0.089 0.000 2.928 562 I HA 0.188 4.357 4.170 -0.002 0.000 0.266 562 I C 0.934 176.999 176.117 -0.087 0.000 1.234 562 I CA 0.894 62.132 61.300 -0.105 0.000 1.483 562 I CB 0.294 38.208 38.000 -0.144 0.000 1.097 562 I HN 0.274 nan 8.210 nan 0.000 0.455 563 I N 1.227 121.753 120.570 -0.072 0.000 2.680 563 I HA 0.311 4.480 4.170 -0.002 0.000 0.291 563 I C -0.069 176.023 176.117 -0.042 0.000 1.244 563 I CA -0.683 60.582 61.300 -0.059 0.000 1.042 563 I CB 2.101 40.059 38.000 -0.070 0.000 1.277 563 I HN 0.207 nan 8.210 nan 0.000 0.423 564 S N 5.599 121.280 115.700 -0.031 0.000 2.584 564 S HA 0.242 4.711 4.470 -0.002 0.000 0.270 564 S C 0.883 175.472 174.600 -0.018 0.000 1.346 564 S CA -0.386 57.801 58.200 -0.022 0.000 1.018 564 S CB 1.408 64.598 63.200 -0.016 0.000 0.899 564 S HN 0.791 nan 8.310 nan 0.000 0.542 565 K N 1.161 121.553 120.400 -0.013 0.000 2.103 565 K HA -0.204 4.114 4.320 -0.002 0.000 0.207 565 K C 2.271 178.868 176.600 -0.004 0.000 1.048 565 K CA 1.951 58.233 56.287 -0.008 0.000 0.930 565 K CB -0.235 32.262 32.500 -0.005 0.000 0.716 565 K HN 0.937 nan 8.250 nan 0.000 0.444 566 E N 0.534 120.731 120.200 -0.005 0.000 2.112 566 E HA -0.101 4.248 4.350 -0.002 0.000 0.190 566 E C 1.545 178.144 176.600 -0.002 0.000 0.979 566 E CA 0.789 57.188 56.400 -0.002 0.000 0.814 566 E CB -0.099 29.599 29.700 -0.003 0.000 0.762 566 E HN 0.110 nan 8.360 nan 0.000 0.460 567 N N 0.882 119.579 118.700 -0.005 0.000 2.453 567 N HA -0.030 4.709 4.740 -0.002 0.000 0.183 567 N C 1.775 177.282 175.510 -0.006 0.000 1.041 567 N CA 0.703 53.750 53.050 -0.004 0.000 0.900 567 N CB -0.051 38.432 38.487 -0.007 0.000 0.961 567 N HN 0.337 nan 8.380 nan 0.000 0.443 568 I N 1.019 121.585 120.570 -0.007 0.000 2.163 568 I HA -0.249 3.919 4.170 -0.002 0.000 0.240 568 I C 2.294 178.417 176.117 0.010 0.000 1.081 568 I CA 0.870 62.167 61.300 -0.004 0.000 1.353 568 I CB -0.286 37.713 38.000 -0.001 0.000 1.054 568 I HN 0.203 nan 8.210 nan 0.000 0.407 569 N N 1.547 120.254 118.700 0.012 0.000 2.205 569 N HA -0.217 4.522 4.740 -0.002 0.000 0.186 569 N C 2.047 177.563 175.510 0.011 0.000 1.015 569 N CA 1.237 54.297 53.050 0.016 0.000 0.862 569 N CB -0.068 38.427 38.487 0.012 0.000 0.986 569 N HN 0.372 nan 8.380 nan 0.000 0.429 570 L N 0.691 121.919 121.223 0.007 0.000 2.046 570 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 570 L C 2.307 179.183 176.870 0.010 0.000 1.077 570 L CA 0.942 55.786 54.840 0.007 0.000 0.747 570 L CB -0.146 41.919 42.059 0.011 0.000 0.896 570 L HN 0.236 nan 8.230 nan 0.000 0.432 571 L N -1.135 120.095 121.223 0.011 0.000 2.131 571 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 571 L C 2.653 179.531 176.870 0.014 0.000 1.087 571 L CA 1.528 56.375 54.840 0.011 0.000 0.767 571 L CB -0.973 41.077 42.059 -0.016 0.000 0.917 571 L HN 0.389 nan 8.230 nan 0.000 0.441 572 T N -4.115 110.453 114.554 0.023 0.000 2.915 572 T HA -0.148 4.201 4.350 -0.002 0.000 0.269 572 T C 1.412 176.113 174.700 0.002 0.000 1.071 572 T CA 1.130 63.244 62.100 0.024 0.000 1.132 572 T CB -0.292 68.608 68.868 0.053 0.000 0.878 572 T HN 0.150 nan 8.240 nan 0.000 0.479 573 D N 1.803 122.204 120.400 0.003 0.000 2.117 573 D HA 0.041 4.680 4.640 -0.002 0.000 0.197 573 D C 2.423 178.717 176.300 -0.009 0.000 0.987 573 D CA 1.455 55.452 54.000 -0.005 0.000 0.829 573 D CB -0.907 39.889 40.800 -0.007 0.000 0.961 573 D HN 0.555 nan 8.370 nan 0.000 0.460 574 G N 0.189 108.986 108.800 -0.005 0.000 2.402 574 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 574 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 574 G C 1.626 176.528 174.900 0.004 0.000 1.162 574 G CA 0.414 45.511 45.100 -0.005 0.000 0.777 574 G HN 0.201 nan 8.290 nan 0.000 0.539 575 M N 0.017 119.619 119.600 0.003 0.000 2.279 575 M HA -0.064 4.415 4.480 -0.002 0.000 0.264 575 M C 2.524 178.817 176.300 -0.012 0.000 1.062 575 M CA 1.382 56.679 55.300 -0.005 0.000 1.099 575 M CB -0.086 32.507 32.600 -0.013 0.000 1.394 575 M HN 0.279 nan 8.290 nan 0.000 0.426 576 Q N 0.421 120.210 119.800 -0.018 0.000 2.124 576 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 576 Q C 1.956 177.966 176.000 0.017 0.000 0.977 576 Q CA 1.504 57.298 55.803 -0.015 0.000 0.850 576 Q CB 0.050 28.779 28.738 -0.016 0.000 0.901 576 Q HN 0.384 nan 8.270 nan 0.000 0.429 577 Q N -0.791 119.017 119.800 0.014 0.000 2.245 577 Q HA -0.002 4.337 4.340 -0.002 0.000 0.201 577 Q C 2.156 178.185 176.000 0.048 0.000 0.955 577 Q CA 0.941 56.754 55.803 0.016 0.000 0.870 577 Q CB -0.140 28.595 28.738 -0.005 0.000 0.945 577 Q HN 0.315 nan 8.270 nan 0.000 0.461 578 V N 0.291 120.250 119.914 0.074 0.000 2.392 578 V HA -0.210 3.909 4.120 -0.002 0.000 0.249 578 V C 2.286 178.527 176.094 0.245 0.000 1.059 578 V CA 1.530 63.922 62.300 0.152 0.000 1.051 578 V CB -0.535 31.367 31.823 0.132 0.000 0.658 578 V HN 0.097 nan 8.190 nan 0.000 0.455 579 V N -0.096 119.939 119.914 0.201 0.000 2.426 579 V HA -0.047 4.072 4.120 -0.002 0.000 0.242 579 V C 2.140 178.346 176.094 0.186 0.000 1.036 579 V CA 1.512 63.952 62.300 0.234 0.000 1.044 579 V CB -0.728 31.199 31.823 0.173 0.000 0.688 579 V HN 0.473 nan 8.190 nan 0.000 0.462 580 N N 0.229 119.003 118.700 0.124 0.000 2.309 580 N HA -0.085 4.654 4.740 -0.002 0.000 0.182 580 N C 1.548 177.028 175.510 -0.050 0.000 1.018 580 N CA 1.189 54.254 53.050 0.026 0.000 0.876 580 N CB -0.025 38.463 38.487 0.001 0.000 0.972 580 N HN 0.564 nan 8.380 nan 0.000 0.434 581 K N -1.160 119.235 120.400 -0.007 0.000 2.469 581 K HA 0.225 4.544 4.320 -0.002 0.000 0.228 581 K C 1.786 178.365 176.600 -0.034 0.000 1.266 581 K CA 0.476 56.742 56.287 -0.036 0.000 0.775 581 K CB -0.349 32.128 32.500 -0.038 0.000 1.582 581 K HN -0.160 nan 8.250 nan 0.000 0.415 582 T N 1.493 116.022 114.554 -0.041 0.000 2.624 582 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 582 T C 0.963 175.485 174.700 -0.297 0.000 1.041 582 T CA 1.461 63.464 62.100 -0.163 0.000 1.159 582 T CB -0.274 68.498 68.868 -0.160 0.000 0.863 582 T HN 0.250 nan 8.240 nan 0.000 0.434 583 H N 1.137 120.277 119.070 0.116 0.000 2.481 583 H HA 0.244 4.799 4.556 -0.002 0.000 0.273 583 H C 1.592 176.965 175.328 0.076 0.000 1.145 583 H CA -0.154 55.958 56.048 0.107 0.000 0.964 583 H CB 0.200 30.059 29.762 0.161 0.000 1.722 583 H HN 0.578 nan 8.280 nan 0.000 0.573 584 K N 0.684 121.149 120.400 0.108 0.000 2.059 584 K HA -0.211 4.107 4.320 -0.002 0.000 0.212 584 K C 1.564 178.222 176.600 0.097 0.000 1.050 584 K CA 1.572 57.906 56.287 0.079 0.000 0.927 584 K CB 0.149 32.625 32.500 -0.040 0.000 0.714 584 K HN 0.202 nan 8.250 nan 0.000 0.447 585 E N 0.631 120.872 120.200 0.068 0.000 2.208 585 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 585 E C 1.195 177.831 176.600 0.059 0.000 0.988 585 E CA 1.049 57.485 56.400 0.059 0.000 0.828 585 E CB 0.152 29.878 29.700 0.043 0.000 0.763 585 E HN 0.417 nan 8.360 nan 0.000 0.478 586 D N -0.111 120.333 120.400 0.073 0.000 2.213 586 D HA -0.024 4.614 4.640 -0.002 0.000 0.205 586 D C 1.787 178.057 176.300 -0.049 0.000 0.961 586 D CA 0.715 54.724 54.000 0.015 0.000 0.853 586 D CB 0.562 41.371 40.800 0.015 0.000 0.967 586 D HN 0.261 nan 8.370 nan 0.000 0.496 587 I N -1.026 119.530 120.570 -0.022 0.000 4.864 587 I HA 0.037 4.206 4.170 -0.002 0.000 0.337 587 I C -0.354 175.718 176.117 -0.074 0.000 1.283 587 I CA -0.325 60.923 61.300 -0.088 0.000 1.350 587 I CB 0.827 38.702 38.000 -0.208 0.000 1.412 587 I HN -0.230 nan 8.210 nan 0.000 0.487 588 Y N 4.351 124.596 120.300 -0.092 0.000 2.702 588 Y HA 0.196 4.745 4.550 -0.002 0.000 0.336 588 Y C -0.289 175.482 175.900 -0.214 0.000 1.235 588 Y CA 0.477 58.495 58.100 -0.136 0.000 1.492 588 Y CB 0.363 38.771 38.460 -0.087 0.000 1.308 588 Y HN 0.043 nan 8.280 nan 0.000 0.589 589 R N 3.509 123.252 120.500 -1.262 0.000 2.574 589 R HA 0.149 4.488 4.340 -0.002 0.000 0.288 589 R C 0.689 176.208 176.300 -1.301 0.000 1.004 589 R CA 0.027 55.441 56.100 -1.143 0.000 0.895 589 R CB 1.616 31.103 30.300 -1.354 0.000 1.191 589 R HN 0.886 nan 8.270 nan 0.000 0.444 590 S N 1.563 116.835 115.700 -0.712 0.000 2.402 590 S HA -0.179 4.290 4.470 -0.002 0.000 0.229 590 S C 1.576 176.022 174.600 -0.257 0.000 1.021 590 S CA 1.166 59.173 58.200 -0.322 0.000 0.974 590 S CB -0.452 62.742 63.200 -0.009 0.000 0.800 590 S HN 0.728 nan 8.310 nan 0.000 0.484 591 Y N 1.673 121.871 120.300 -0.170 0.000 2.583 591 Y HA 0.694 5.243 4.550 -0.002 0.000 0.293 591 Y C 0.578 176.388 175.900 -0.150 0.000 1.157 591 Y CA -0.948 57.091 58.100 -0.101 0.000 1.315 591 Y CB -0.693 37.745 38.460 -0.037 0.000 1.021 591 Y HN 0.474 nan 8.280 nan 0.000 0.536 592 A N 0.682 123.223 122.820 -0.464 0.000 2.566 592 A HA 0.534 4.853 4.320 -0.002 0.000 0.292 592 A C -1.278 176.069 177.584 -0.396 0.000 1.112 592 A CA -0.935 50.880 52.037 -0.371 0.000 0.707 592 A CB 0.935 19.560 19.000 -0.625 0.000 1.302 592 A HN 0.172 nan 8.150 nan 0.000 0.409 593 N N 1.276 119.827 118.700 -0.248 0.000 3.228 593 N HA 0.355 5.093 4.740 -0.002 0.000 0.289 593 N C -1.008 174.353 175.510 -0.249 0.000 1.419 593 N CA -0.158 52.772 53.050 -0.199 0.000 1.088 593 N CB -0.577 37.858 38.487 -0.086 0.000 1.357 593 N HN 0.554 nan 8.380 nan 0.000 0.504 594 L N 2.304 123.308 121.223 -0.364 0.000 2.397 594 L HA 0.419 4.758 4.340 -0.002 0.000 0.271 594 L C 0.727 177.454 176.870 -0.239 0.000 1.148 594 L CA -0.457 54.159 54.840 -0.373 0.000 0.825 594 L CB 0.436 42.197 42.059 -0.497 0.000 1.117 594 L HN 0.350 nan 8.230 nan 0.000 0.456 595 I N -0.883 119.519 120.570 -0.279 0.000 3.174 595 I HA 1.052 5.221 4.170 -0.002 0.000 0.313 595 I C -0.178 175.859 176.117 -0.134 0.000 1.155 595 I CA -0.578 60.600 61.300 -0.203 0.000 0.977 595 I CB 2.494 40.312 38.000 -0.303 0.000 1.248 595 I HN 0.602 nan 8.210 nan 0.000 0.453 596 G N 1.791 110.551 108.800 -0.067 0.000 2.342 596 G HA2 0.477 4.436 3.960 -0.002 0.000 0.297 596 G HA3 0.477 4.436 3.960 -0.002 0.000 0.297 596 G C -2.329 172.438 174.900 -0.222 0.000 1.313 596 G CA -0.881 44.149 45.100 -0.117 0.000 0.830 596 G HN 0.763 nan 8.290 nan 0.000 0.506 597 K N 0.005 120.165 120.400 -0.401 0.000 2.426 597 K HA 0.786 5.105 4.320 -0.002 0.000 0.254 597 K C 0.077 176.309 176.600 -0.613 0.000 0.936 597 K CA -0.296 55.816 56.287 -0.291 0.000 0.801 597 K CB 1.788 34.296 32.500 0.013 0.000 1.139 597 K HN 0.683 nan 8.250 nan 0.000 0.424 598 S N 2.381 117.871 115.700 -0.351 0.000 3.124 598 S HA 0.915 5.384 4.470 -0.002 0.000 0.234 598 S C -0.539 174.146 174.600 0.141 0.000 1.045 598 S CA 0.052 58.169 58.200 -0.139 0.000 1.200 598 S CB 0.228 63.543 63.200 0.191 0.000 1.186 598 S HN 1.241 nan 8.310 nan 0.000 0.617 599 G N 0.197 109.164 108.800 0.280 0.000 2.629 599 G HA2 0.202 4.161 3.960 -0.002 0.000 0.686 599 G HA3 0.202 4.161 3.960 -0.002 0.000 0.686 599 G C -0.378 174.631 174.900 0.181 0.000 1.232 599 G CA -0.211 45.074 45.100 0.308 0.000 0.803 599 G HN 1.363 nan 8.290 nan 0.000 0.638 600 T N -1.620 112.911 114.554 -0.039 0.000 2.930 600 T HA 1.067 5.416 4.350 -0.002 0.000 0.290 600 T C 0.082 174.822 174.700 0.068 0.000 1.052 600 T CA 0.278 62.341 62.100 -0.063 0.000 1.017 600 T CB 2.177 70.885 68.868 -0.267 0.000 1.137 600 T HN 2.551 nan 8.240 nan 0.000 0.511 601 A N 0.692 123.590 122.820 0.129 0.000 2.549 601 A HA 0.673 4.992 4.320 -0.002 0.000 0.297 601 A C -0.769 176.898 177.584 0.138 0.000 1.061 601 A CA -0.944 51.218 52.037 0.209 0.000 0.690 601 A CB 1.195 20.335 19.000 0.234 0.000 1.287 601 A HN 0.879 nan 8.150 nan 0.000 0.402 602 E N 1.080 121.372 120.200 0.153 0.000 2.338 602 E HA 0.253 4.602 4.350 -0.002 0.000 0.272 602 E C -0.432 176.212 176.600 0.073 0.000 1.029 602 E CA -0.298 56.163 56.400 0.102 0.000 0.872 602 E CB 1.184 30.957 29.700 0.121 0.000 1.015 602 E HN 0.569 nan 8.360 nan 0.000 0.417 603 L N 2.912 124.158 121.223 0.038 0.000 2.461 603 L HA 0.071 4.410 4.340 -0.002 0.000 0.272 603 L C 0.622 177.503 176.870 0.019 0.000 1.197 603 L CA -0.046 54.804 54.840 0.017 0.000 0.836 603 L CB 0.695 42.741 42.059 -0.022 0.000 1.105 603 L HN 0.470 nan 8.230 nan 0.000 0.477 612 R N 0.805 121.294 120.500 -0.018 0.000 2.410 612 R HA 0.603 4.942 4.340 -0.002 0.000 0.288 612 R C -0.559 175.726 176.300 -0.025 0.000 1.051 612 R CA -0.233 55.844 56.100 -0.038 0.000 1.021 612 R CB 0.873 31.139 30.300 -0.057 0.000 1.032 612 R HN 0.112 nan 8.270 nan 0.000 0.481 613 Q N 2.261 122.037 119.800 -0.040 0.000 2.375 613 Q HA 0.437 4.776 4.340 -0.002 0.000 0.271 613 Q C -0.629 175.352 176.000 -0.031 0.000 1.074 613 Q CA -0.895 54.893 55.803 -0.025 0.000 0.808 613 Q CB 2.807 31.523 28.738 -0.036 0.000 1.327 613 Q HN 0.395 nan 8.270 nan 0.000 0.441 614 I N 1.223 121.798 120.570 0.008 0.000 2.377 614 I HA 0.474 4.643 4.170 -0.002 0.000 0.293 614 I C 0.561 176.704 176.117 0.044 0.000 0.987 614 I CA -0.300 61.004 61.300 0.007 0.000 1.185 614 I CB 1.273 39.312 38.000 0.064 0.000 1.341 614 I HN 0.581 nan 8.210 nan 0.000 0.455 615 G N 4.948 113.743 108.800 -0.008 0.000 2.400 615 G HA2 0.576 4.535 3.960 -0.002 0.000 0.333 615 G HA3 0.576 4.535 3.960 -0.002 0.000 0.333 615 G C -1.989 172.931 174.900 0.032 0.000 1.143 615 G CA -0.350 44.792 45.100 0.069 0.000 0.914 615 G HN 0.550 nan 8.290 nan 0.000 0.480 616 W N 0.152 121.510 121.300 0.095 0.000 3.138 616 W HA 0.627 5.286 4.660 -0.002 0.000 0.331 616 W C -1.470 175.121 176.519 0.120 0.000 1.166 616 W CA -0.742 56.650 57.345 0.079 0.000 1.212 616 W CB 2.705 32.179 29.460 0.024 0.000 1.399 616 W HN 0.436 nan 8.180 nan 0.000 0.514 617 F N 4.672 124.787 119.950 0.275 0.000 2.630 617 F HA 0.605 5.131 4.527 -0.002 0.000 0.325 617 F C -1.149 174.729 175.800 0.131 0.000 1.184 617 F CA -0.678 57.405 58.000 0.139 0.000 1.011 617 F CB 0.856 39.877 39.000 0.034 0.000 1.268 617 F HN 0.060 nan 8.300 nan 0.000 0.480 618 I N 5.289 125.810 120.570 -0.082 0.000 2.406 618 I HA 0.573 4.742 4.170 -0.002 0.000 0.290 618 I C -0.642 175.531 176.117 0.094 0.000 0.999 618 I CA -0.387 60.918 61.300 0.010 0.000 1.124 618 I CB 1.923 39.742 38.000 -0.301 0.000 1.289 618 I HN 0.632 nan 8.210 nan 0.000 0.441 619 S N 5.553 121.448 115.700 0.325 0.000 2.638 619 S HA 0.858 5.327 4.470 -0.002 0.000 0.274 619 S C -1.162 173.747 174.600 0.516 0.000 1.157 619 S CA -0.708 57.730 58.200 0.397 0.000 0.826 619 S CB 2.473 66.031 63.200 0.595 0.000 1.139 619 S HN 0.681 nan 8.310 nan 0.000 0.474 620 Y N -1.513 118.923 120.300 0.225 0.000 2.732 620 Y HA 0.672 5.220 4.550 -0.002 0.000 0.342 620 Y C -1.932 173.996 175.900 0.046 0.000 1.203 620 Y CA -1.044 57.179 58.100 0.205 0.000 1.092 620 Y CB 0.398 38.965 38.460 0.179 0.000 1.345 620 Y HN 0.652 nan 8.280 nan 0.000 0.458 621 D N 2.022 122.560 120.400 0.231 0.000 2.347 621 D HA 0.185 4.824 4.640 -0.002 0.000 0.235 621 D C 0.537 176.954 176.300 0.195 0.000 1.149 621 D CA -0.206 53.816 54.000 0.036 0.000 0.850 621 D CB 1.718 42.580 40.800 0.102 0.000 1.061 621 D HN 0.748 nan 8.370 nan 0.000 0.487 622 K N 2.539 122.943 120.400 0.006 0.000 2.209 622 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 622 K C 0.557 177.238 176.600 0.134 0.000 1.048 622 K CA 0.968 57.330 56.287 0.124 0.000 0.940 622 K CB 0.344 32.836 32.500 -0.012 0.000 0.729 622 K HN 0.356 nan 8.250 nan 0.000 0.451 623 D N -0.078 120.376 120.400 0.089 0.000 2.277 623 D HA -0.074 4.565 4.640 -0.002 0.000 0.208 623 D C 0.068 176.453 176.300 0.142 0.000 0.962 623 D CA 0.849 54.908 54.000 0.097 0.000 0.865 623 D CB 0.127 40.969 40.800 0.070 0.000 0.939 623 D HN 0.133 nan 8.370 nan 0.000 0.510 624 N N -0.351 118.467 118.700 0.197 0.000 2.700 624 N HA 0.087 4.826 4.740 -0.002 0.000 0.242 624 N C -2.684 172.995 175.510 0.282 0.000 1.541 624 N CA -1.068 52.118 53.050 0.227 0.000 0.764 624 N CB 1.024 39.678 38.487 0.278 0.000 1.319 624 N HN -0.227 nan 8.380 nan 0.000 0.518 625 P HA 0.053 nan 4.420 nan 0.000 0.277 625 P C -0.345 177.054 177.300 0.164 0.000 1.617 625 P CA 0.078 63.320 63.100 0.236 0.000 0.829 625 P CB -0.499 31.292 31.700 0.151 0.000 1.774 626 N N 0.285 119.145 118.700 0.268 0.000 2.467 626 N HA -0.016 4.723 4.740 -0.002 0.000 0.184 626 N C 0.547 176.300 175.510 0.404 0.000 1.106 626 N CA 0.185 53.440 53.050 0.341 0.000 0.892 626 N CB -0.476 38.193 38.487 0.304 0.000 0.969 626 N HN 0.308 nan 8.380 nan 0.000 0.454 627 M N -1.695 118.111 119.600 0.344 0.000 2.265 627 M HA 0.417 4.896 4.480 -0.002 0.000 0.262 627 M C -1.784 174.666 176.300 0.251 0.000 1.026 627 M CA -0.470 55.004 55.300 0.289 0.000 0.987 627 M CB 2.042 34.832 32.600 0.317 0.000 1.937 627 M HN -0.180 nan 8.290 nan 0.000 0.481 628 M N 4.751 124.440 119.600 0.149 0.000 2.209 628 M HA 0.601 5.080 4.480 -0.002 0.000 0.355 628 M C -1.255 175.127 176.300 0.137 0.000 1.171 628 M CA -0.404 54.992 55.300 0.160 0.000 1.069 628 M CB 1.742 34.365 32.600 0.038 0.000 1.622 628 M HN 0.993 nan 8.290 nan 0.000 0.459 629 M N 3.729 123.433 119.600 0.174 0.000 2.393 629 M HA 0.713 5.192 4.480 -0.002 0.000 0.316 629 M C -1.638 174.739 176.300 0.127 0.000 1.087 629 M CA -0.438 54.922 55.300 0.100 0.000 0.937 629 M CB 1.804 34.417 32.600 0.023 0.000 1.668 629 M HN 0.705 nan 8.290 nan 0.000 0.438 630 A N 6.157 129.042 122.820 0.109 0.000 2.311 630 A HA 0.684 5.003 4.320 -0.002 0.000 0.306 630 A C -1.235 176.448 177.584 0.165 0.000 1.189 630 A CA -0.708 51.440 52.037 0.184 0.000 0.791 630 A CB 0.660 19.792 19.000 0.221 0.000 1.172 630 A HN 0.728 nan 8.150 nan 0.000 0.481 631 I N 2.814 123.483 120.570 0.165 0.000 2.339 631 I HA 0.330 4.499 4.170 -0.002 0.000 0.290 631 I C -0.012 176.039 176.117 -0.110 0.000 0.994 631 I CA -0.228 61.087 61.300 0.025 0.000 1.191 631 I CB 1.158 39.168 38.000 0.016 0.000 1.343 631 I HN 0.799 nan 8.210 nan 0.000 0.458 632 N N 5.774 124.253 118.700 -0.370 0.000 2.399 632 N HA 0.597 5.336 4.740 -0.002 0.000 0.280 632 N C -1.771 173.505 175.510 -0.389 0.000 1.008 632 N CA -0.280 52.288 53.050 -0.803 0.000 0.894 632 N CB 2.298 39.876 38.487 -1.515 0.000 1.273 632 N HN 0.276 nan 8.380 nan 0.000 0.486 633 V N 2.837 122.589 119.914 -0.269 0.000 2.709 633 V HA 0.365 4.484 4.120 -0.002 0.000 0.308 633 V C -0.187 175.865 176.094 -0.070 0.000 1.062 633 V CA -0.871 61.392 62.300 -0.061 0.000 0.901 633 V CB 1.986 33.874 31.823 0.108 0.000 1.003 633 V HN 0.615 nan 8.190 nan 0.000 0.425 634 K N 2.367 122.754 120.400 -0.022 0.000 2.118 634 K HA 0.333 4.652 4.320 -0.002 0.000 0.267 634 K C -0.547 175.977 176.600 -0.127 0.000 0.991 634 K CA -0.231 55.983 56.287 -0.122 0.000 0.916 634 K CB 0.651 32.959 32.500 -0.319 0.000 1.041 634 K HN 0.809 nan 8.250 nan 0.000 0.455 635 D N 2.275 122.592 120.400 -0.139 0.000 2.848 635 D HA -0.113 4.526 4.640 -0.002 0.000 0.245 635 D C 0.534 176.741 176.300 -0.155 0.000 1.122 635 D CA 0.935 54.854 54.000 -0.135 0.000 0.769 635 D CB -1.150 39.564 40.800 -0.144 0.000 1.025 635 D HN 0.420 nan 8.370 nan 0.000 0.423 636 V N -1.225 118.609 119.914 -0.133 0.000 3.647 636 V HA -0.086 4.033 4.120 -0.002 0.000 0.279 636 V C 2.365 178.377 176.094 -0.137 0.000 1.314 636 V CA 0.642 62.836 62.300 -0.176 0.000 1.125 636 V CB 0.582 32.359 31.823 -0.077 0.000 0.907 636 V HN 0.312 nan 8.190 nan 0.000 0.434 637 Q N 1.175 120.913 119.800 -0.103 0.000 2.152 637 Q HA -0.255 4.084 4.340 -0.002 0.000 0.206 637 Q C 0.758 176.713 176.000 -0.075 0.000 0.985 637 Q CA 2.361 58.120 55.803 -0.073 0.000 0.863 637 Q CB -0.649 28.056 28.738 -0.055 0.000 0.904 637 Q HN 0.668 nan 8.270 nan 0.000 0.422 638 D N 0.268 120.606 120.400 -0.103 0.000 2.424 638 D HA 0.170 4.809 4.640 -0.002 0.000 0.220 638 D C 0.247 176.472 176.300 -0.125 0.000 1.150 638 D CA 0.008 53.953 54.000 -0.091 0.000 0.831 638 D CB 0.487 41.240 40.800 -0.077 0.000 0.981 638 D HN 0.343 nan 8.370 nan 0.000 0.500 639 K N -0.368 119.919 120.400 -0.189 0.000 2.414 639 K HA 0.296 4.614 4.320 -0.002 0.000 0.204 639 K C 0.898 177.444 176.600 -0.090 0.000 1.026 639 K CA -0.043 56.078 56.287 -0.277 0.000 1.108 639 K CB 1.631 33.656 32.500 -0.792 0.000 0.855 639 K HN 0.050 nan 8.250 nan 0.000 0.517 640 G N 1.107 109.893 108.800 -0.023 0.000 2.163 640 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.213 640 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.213 640 G C 0.479 175.423 174.900 0.073 0.000 0.991 640 G CA -0.046 45.088 45.100 0.056 0.000 0.653 640 G HN 0.046 nan 8.290 nan 0.000 0.518 641 M N -0.868 118.747 119.600 0.023 0.000 7.319 641 M HA -0.347 4.131 4.480 -0.002 0.000 0.313 641 M C 2.348 178.699 176.300 0.086 0.000 0.480 641 M CA 2.829 58.141 55.300 0.020 0.000 1.311 641 M CB -2.155 30.443 32.600 -0.004 0.000 0.421 641 M HN 1.377 nan 8.290 nan 0.000 0.747 642 A N -0.452 122.432 122.820 0.106 0.000 2.067 642 A HA 0.009 4.327 4.320 -0.002 0.000 0.219 642 A C 2.082 179.745 177.584 0.132 0.000 1.158 642 A CA 2.463 54.603 52.037 0.171 0.000 0.661 642 A CB -0.599 18.568 19.000 0.278 0.000 0.801 642 A HN 0.715 nan 8.150 nan 0.000 0.452 643 S N -1.669 114.152 115.700 0.202 0.000 2.423 643 S HA -0.120 4.348 4.470 -0.002 0.000 0.231 643 S C 1.683 176.316 174.600 0.055 0.000 1.014 643 S CA 1.073 59.355 58.200 0.136 0.000 0.965 643 S CB -0.481 62.843 63.200 0.207 0.000 0.785 643 S HN 0.700 nan 8.310 nan 0.000 0.495 644 Y N 2.912 123.194 120.300 -0.029 0.000 2.128 644 Y HA -0.140 4.409 4.550 -0.002 0.000 0.284 644 Y C 1.845 177.691 175.900 -0.090 0.000 1.154 644 Y CA 1.513 59.583 58.100 -0.050 0.000 1.149 644 Y CB -0.647 37.792 38.460 -0.035 0.000 0.976 644 Y HN 0.334 nan 8.280 nan 0.000 0.505 645 N N -0.632 118.024 118.700 -0.073 0.000 2.354 645 N HA -0.052 4.686 4.740 -0.002 0.000 0.179 645 N C 1.878 177.162 175.510 -0.376 0.000 1.021 645 N CA 0.479 53.427 53.050 -0.169 0.000 0.887 645 N CB -0.150 38.368 38.487 0.051 0.000 0.974 645 N HN 0.383 nan 8.380 nan 0.000 0.437 646 A N 1.996 124.497 122.820 -0.532 0.000 1.930 646 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 646 A C 2.041 179.305 177.584 -0.534 0.000 1.175 646 A CA 1.215 52.662 52.037 -0.984 0.000 0.627 646 A CB -0.180 18.310 19.000 -0.850 0.000 0.815 646 A HN 0.165 nan 8.150 nan 0.000 0.443 647 K N -0.378 119.819 120.400 -0.339 0.000 2.057 647 K HA -0.015 4.304 4.320 -0.002 0.000 0.206 647 K C 1.810 178.253 176.600 -0.263 0.000 1.050 647 K CA 1.414 57.557 56.287 -0.240 0.000 0.935 647 K CB -0.376 32.017 32.500 -0.180 0.000 0.715 647 K HN 0.505 nan 8.250 nan 0.000 0.439 648 I N 1.204 121.566 120.570 -0.346 0.000 2.163 648 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 648 I C 2.245 178.221 176.117 -0.235 0.000 1.085 648 I CA 1.241 62.357 61.300 -0.307 0.000 1.347 648 I CB -0.303 37.487 38.000 -0.350 0.000 1.044 648 I HN 0.087 nan 8.210 nan 0.000 0.408 649 S N 0.757 116.304 115.700 -0.255 0.000 2.359 649 S HA -0.148 4.321 4.470 -0.002 0.000 0.224 649 S C 2.139 176.701 174.600 -0.063 0.000 1.035 649 S CA 1.409 59.499 58.200 -0.183 0.000 1.018 649 S CB -0.873 62.218 63.200 -0.182 0.000 0.876 649 S HN 0.656 nan 8.310 nan 0.000 0.448 650 G N 1.993 110.747 108.800 -0.077 0.000 2.446 650 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.217 650 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.217 650 G C 1.365 176.283 174.900 0.029 0.000 1.168 650 G CA 0.834 45.942 45.100 0.012 0.000 0.771 650 G HN 0.468 nan 8.290 nan 0.000 0.551 651 K N -0.035 120.338 120.400 -0.045 0.000 2.147 651 K HA -0.003 4.316 4.320 -0.002 0.000 0.205 651 K C 2.514 179.094 176.600 -0.034 0.000 1.049 651 K CA 0.934 57.201 56.287 -0.034 0.000 0.936 651 K CB -0.253 32.203 32.500 -0.074 0.000 0.722 651 K HN 0.229 nan 8.250 nan 0.000 0.446 652 V N 0.585 120.439 119.914 -0.100 0.000 2.307 652 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 652 V C 1.864 177.881 176.094 -0.128 0.000 1.045 652 V CA 1.634 63.834 62.300 -0.168 0.000 1.024 652 V CB -0.537 31.099 31.823 -0.311 0.000 0.651 652 V HN 0.245 nan 8.190 nan 0.000 0.449 653 Y N 0.363 120.672 120.300 0.014 0.000 2.224 653 Y HA -0.214 4.335 4.550 -0.002 0.000 0.289 653 Y C 2.573 178.579 175.900 0.178 0.000 1.146 653 Y CA 1.525 59.684 58.100 0.097 0.000 1.182 653 Y CB -0.319 38.133 38.460 -0.014 0.000 0.983 653 Y HN 0.297 nan 8.280 nan 0.000 0.524 654 D N 0.292 120.856 120.400 0.274 0.000 2.133 654 D HA -0.184 4.455 4.640 -0.002 0.000 0.195 654 D C 1.812 178.171 176.300 0.100 0.000 0.997 654 D CA 1.592 55.703 54.000 0.185 0.000 0.840 654 D CB -0.256 40.621 40.800 0.129 0.000 0.947 654 D HN 0.522 nan 8.370 nan 0.000 0.452 655 E N 0.211 120.455 120.200 0.074 0.000 2.047 655 E HA -0.070 4.279 4.350 -0.002 0.000 0.191 655 E C 2.396 179.034 176.600 0.063 0.000 0.987 655 E CA 0.430 56.855 56.400 0.041 0.000 0.799 655 E CB -0.088 29.615 29.700 0.005 0.000 0.752 655 E HN 0.265 nan 8.360 nan 0.000 0.449 656 L N -0.279 121.000 121.223 0.093 0.000 2.275 656 L HA -0.128 4.211 4.340 -0.002 0.000 0.215 656 L C 1.378 178.348 176.870 0.167 0.000 1.119 656 L CA 0.824 55.731 54.840 0.111 0.000 0.790 656 L CB -0.077 41.954 42.059 -0.046 0.000 0.919 656 L HN 0.170 nan 8.230 nan 0.000 0.443 657 Y N -0.639 119.678 120.300 0.028 0.000 2.507 657 Y HA 0.125 4.674 4.550 -0.002 0.000 0.254 657 Y C 0.594 176.375 175.900 -0.198 0.000 1.171 657 Y CA -0.948 57.107 58.100 -0.076 0.000 1.238 657 Y CB -0.004 38.332 38.460 -0.207 0.000 1.148 657 Y HN 0.129 nan 8.280 nan 0.000 0.525 658 E N 0.464 120.661 120.200 -0.004 0.000 2.360 658 E HA -0.357 3.992 4.350 -0.002 0.000 0.238 658 E C -0.432 176.102 176.600 -0.110 0.000 1.186 658 E CA 0.687 57.061 56.400 -0.043 0.000 0.719 658 E CB -1.792 27.885 29.700 -0.038 0.000 1.236 658 E HN 0.637 nan 8.360 nan 0.000 0.386 659 N N -1.881 116.714 118.700 -0.174 0.000 2.714 659 N HA -0.272 4.466 4.740 -0.002 0.000 0.250 659 N C 0.641 175.883 175.510 -0.446 0.000 1.117 659 N CA 1.975 54.887 53.050 -0.230 0.000 0.719 659 N CB -1.188 37.274 38.487 -0.041 0.000 1.081 659 N HN 0.780 nan 8.380 nan 0.000 0.557 660 G N -2.212 106.123 108.800 -0.774 0.000 2.184 660 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.206 660 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.206 660 G C 0.766 175.580 174.900 -0.142 0.000 0.995 660 G CA 0.270 45.054 45.100 -0.525 0.000 0.651 660 G HN 0.415 nan 8.290 nan 0.000 0.511 661 N N 0.612 119.241 118.700 -0.119 0.000 2.354 661 N HA 0.188 4.927 4.740 -0.002 0.000 0.179 661 N C 0.952 176.441 175.510 -0.035 0.000 1.021 661 N CA 1.612 54.633 53.050 -0.049 0.000 0.887 661 N CB 0.067 38.529 38.487 -0.041 0.000 0.974 661 N HN 0.903 nan 8.380 nan 0.000 0.437 662 K N -1.449 118.921 120.400 -0.049 0.000 2.495 662 K HA 0.380 4.699 4.320 -0.002 0.000 0.268 662 K C -1.227 175.306 176.600 -0.112 0.000 1.008 662 K CA -1.053 55.198 56.287 -0.060 0.000 0.882 662 K CB 1.636 34.089 32.500 -0.079 0.000 1.443 662 K HN -0.249 nan 8.250 nan 0.000 0.447 663 K N 1.734 122.041 120.400 -0.154 0.000 2.234 663 K HA 0.156 4.475 4.320 -0.002 0.000 0.277 663 K C -1.099 175.237 176.600 -0.440 0.000 1.038 663 K CA -0.752 55.372 56.287 -0.272 0.000 0.888 663 K CB 0.443 32.906 32.500 -0.063 0.000 1.091 663 K HN 0.676 nan 8.250 nan 0.000 0.467 664 Y N 3.429 123.132 120.300 -0.996 0.000 2.811 664 Y HA -0.076 4.473 4.550 -0.002 0.000 0.334 664 Y C -0.438 175.322 175.900 -0.232 0.000 1.247 664 Y CA 0.620 58.391 58.100 -0.548 0.000 1.526 664 Y CB 0.595 38.773 38.460 -0.469 0.000 1.284 664 Y HN 0.636 nan 8.280 nan 0.000 0.586 665 D N 6.693 126.486 120.400 -1.012 0.000 2.620 665 D HA 0.102 4.741 4.640 -0.002 0.000 0.252 665 D C 0.700 176.467 176.300 -0.888 0.000 1.207 665 D CA -0.477 53.080 54.000 -0.738 0.000 0.884 665 D CB 0.754 41.334 40.800 -0.367 0.000 1.262 665 D HN 0.683 nan 8.370 nan 0.000 0.552 666 I N 0.100 120.241 120.570 -0.716 0.000 2.454 666 I HA -0.067 4.102 4.170 -0.002 0.000 0.254 666 I C 0.308 176.276 176.117 -0.249 0.000 1.156 666 I CA 1.077 62.141 61.300 -0.395 0.000 1.433 666 I CB 0.144 38.002 38.000 -0.237 0.000 1.082 666 I HN 0.056 nan 8.210 nan 0.000 0.432 667 D N 1.577 121.834 120.400 -0.240 0.000 2.336 667 D HA 0.082 4.721 4.640 -0.002 0.000 0.228 667 D C 0.643 176.863 176.300 -0.133 0.000 1.120 667 D CA 0.194 54.099 54.000 -0.158 0.000 0.839 667 D CB 0.150 40.870 40.800 -0.134 0.000 0.932 667 D HN 0.685 nan 8.370 nan 0.000 0.509 668 E N 0.000 120.105 120.200 -0.158 0.000 2.725 668 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 668 E CA 0.000 56.331 56.400 -0.114 0.000 0.976 668 E CB 0.000 29.620 29.700 -0.134 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440