REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mwr_1_A DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEXTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KXXXXXXRVD AQYKIKTNYG NIDRNVQFNF VKEDGXWKLD DATA SEQUENCE WDHSVIIPGX QKDQSIHIEN LKSERGKILD RNNVELANTG TAYEIGIVPK DATA SEQUENCE NVSKKDYKAI AKELSISEDY IKQQXDQNWV QDDTFVPLKT VKKXDEYLSD DATA SEQUENCE FAKKFHLTTN ETESRNYPLE KATSHLLGYV GPINSEELKQ KEYKGYKDDA DATA SEQUENCE VIGKKGLEKL YDKKLQHEDG YRVTIVDDXS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNXKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFXYGXS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGSTQK ILTAXIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGGYNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGXKKL GVGEDIPSDY PFYNAQIXXX XLDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGXQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSGTAELKXX XXXXXRQIGW FISYDKDNPN DATA SEQUENCE XXXAINVKDV QDKGXASYNA KISGKVYDEL YENGNKKYDI DE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.218 176.300 -0.137 0.000 2.045 27 D CA 0.000 53.913 54.000 -0.146 0.000 0.868 27 D CB 0.000 40.726 40.800 -0.123 0.000 0.688 28 K N 0.531 120.884 120.400 -0.079 0.000 1.987 28 K HA -0.183 4.137 4.320 0.000 0.000 0.216 28 K C 1.809 178.369 176.600 -0.066 0.000 1.051 28 K CA 2.515 58.767 56.287 -0.060 0.000 0.942 28 K CB -0.305 32.181 32.500 -0.023 0.000 0.722 28 K HN 0.447 nan 8.250 nan 0.000 0.444 29 E N 0.073 120.251 120.200 -0.037 0.000 2.097 29 E HA -0.234 4.116 4.350 0.000 0.000 0.196 29 E C 2.173 178.719 176.600 -0.091 0.000 1.000 29 E CA 1.712 58.107 56.400 -0.008 0.000 0.804 29 E CB -0.276 29.479 29.700 0.093 0.000 0.740 29 E HN 0.404 nan 8.360 nan 0.000 0.454 30 I N 1.525 121.929 120.570 -0.277 0.000 2.133 30 I HA -0.256 3.914 4.170 0.000 0.000 0.238 30 I C 2.152 178.096 176.117 -0.289 0.000 1.074 30 I CA 0.866 61.858 61.300 -0.513 0.000 1.342 30 I CB -0.384 37.152 38.000 -0.773 0.000 1.053 30 I HN 0.076 nan 8.210 nan 0.000 0.404 31 N N 1.163 119.726 118.700 -0.229 0.000 2.166 31 N HA -0.177 4.564 4.740 0.000 0.000 0.186 31 N C 1.559 177.000 175.510 -0.116 0.000 1.019 31 N CA 1.450 54.399 53.050 -0.169 0.000 0.856 31 N CB -0.622 37.782 38.487 -0.139 0.000 0.993 31 N HN 0.369 nan 8.380 nan 0.000 0.426 32 N N -0.019 118.632 118.700 -0.081 0.000 2.120 32 N HA -0.063 4.677 4.740 0.000 0.000 0.188 32 N C 1.676 177.171 175.510 -0.024 0.000 1.024 32 N CA 1.319 54.343 53.050 -0.043 0.000 0.852 32 N CB -0.326 38.150 38.487 -0.018 0.000 1.003 32 N HN 0.172 nan 8.380 nan 0.000 0.424 33 T N 0.713 115.269 114.554 0.004 0.000 2.701 33 T HA 0.014 4.364 4.350 0.000 0.000 0.263 33 T C 1.911 176.609 174.700 -0.003 0.000 1.040 33 T CA 0.772 62.910 62.100 0.063 0.000 1.147 33 T CB -0.280 68.719 68.868 0.217 0.000 0.865 33 T HN 0.160 nan 8.240 nan 0.000 0.426 34 I N 1.474 121.994 120.570 -0.083 0.000 2.264 34 I HA -0.196 3.974 4.170 0.000 0.000 0.248 34 I C 2.248 178.257 176.117 -0.180 0.000 1.111 34 I CA 1.177 62.334 61.300 -0.238 0.000 1.382 34 I CB -0.436 37.340 38.000 -0.372 0.000 1.060 34 I HN 0.203 nan 8.210 nan 0.000 0.418 35 D N 1.218 121.542 120.400 -0.126 0.000 2.117 35 D HA -0.137 4.503 4.640 0.000 0.000 0.197 35 D C 2.305 178.557 176.300 -0.080 0.000 0.987 35 D CA 1.508 55.447 54.000 -0.101 0.000 0.829 35 D CB -0.121 40.633 40.800 -0.077 0.000 0.961 35 D HN 0.347 nan 8.370 nan 0.000 0.460 36 A N 0.988 123.774 122.820 -0.055 0.000 1.986 36 A HA -0.194 4.127 4.320 0.000 0.000 0.220 36 A C 2.341 179.881 177.584 -0.073 0.000 1.171 36 A CA 1.044 53.054 52.037 -0.044 0.000 0.640 36 A CB -0.696 18.305 19.000 0.001 0.000 0.811 36 A HN 0.215 nan 8.150 nan 0.000 0.451 37 I N -0.779 119.756 120.570 -0.059 0.000 2.133 37 I HA -0.238 3.932 4.170 0.000 0.000 0.238 37 I C 2.506 178.587 176.117 -0.060 0.000 1.074 37 I CA 1.554 62.834 61.300 -0.034 0.000 1.342 37 I CB -0.665 37.319 38.000 -0.027 0.000 1.053 37 I HN 0.390 nan 8.210 nan 0.000 0.404 38 E N 1.047 121.185 120.200 -0.104 0.000 2.086 38 E HA -0.279 4.071 4.350 0.000 0.000 0.200 38 E C 1.723 178.289 176.600 -0.056 0.000 1.012 38 E CA 1.748 58.096 56.400 -0.086 0.000 0.812 38 E CB -0.263 29.376 29.700 -0.103 0.000 0.743 38 E HN 0.518 nan 8.360 nan 0.000 0.453 39 D N 0.093 120.448 120.400 -0.074 0.000 2.218 39 D HA -0.111 4.529 4.640 0.000 0.000 0.204 39 D C 0.340 176.572 176.300 -0.113 0.000 0.976 39 D CA 0.846 54.803 54.000 -0.072 0.000 0.853 39 D CB 0.079 40.839 40.800 -0.068 0.000 0.939 39 D HN 0.104 nan 8.370 nan 0.000 0.481 40 K N -0.280 119.988 120.400 -0.220 0.000 3.330 40 K HA -0.129 4.192 4.320 0.000 0.000 0.284 40 K C -0.166 175.948 176.600 -0.809 0.000 1.264 40 K CA 0.081 56.032 56.287 -0.561 0.000 0.832 40 K CB -1.681 30.717 32.500 -0.170 0.000 1.394 40 K HN -0.008 nan 8.250 nan 0.000 0.516 41 N N 1.103 119.534 118.700 -0.448 0.000 3.188 41 N HA 0.145 4.885 4.740 0.000 0.000 0.279 41 N C 0.576 175.978 175.510 -0.180 0.000 1.213 41 N CA -0.196 52.718 53.050 -0.226 0.000 1.138 41 N CB -0.105 38.334 38.487 -0.079 0.000 1.417 41 N HN 0.128 nan 8.380 nan 0.000 0.526 42 F N 0.993 121.003 119.950 0.100 0.000 2.120 42 F HA -0.208 4.319 4.527 0.000 0.000 0.300 42 F C 2.241 178.102 175.800 0.102 0.000 1.095 42 F CA 1.017 59.078 58.000 0.102 0.000 1.249 42 F CB 0.061 39.089 39.000 0.045 0.000 0.995 42 F HN 0.218 nan 8.300 nan 0.000 0.480 43 K N 0.262 120.799 120.400 0.228 0.000 2.057 43 K HA -0.189 4.131 4.320 0.000 0.000 0.206 43 K C 2.091 178.807 176.600 0.193 0.000 1.050 43 K CA 1.260 57.657 56.287 0.184 0.000 0.935 43 K CB -0.624 31.950 32.500 0.122 0.000 0.715 43 K HN 0.270 nan 8.250 nan 0.000 0.439 44 Q N 1.140 121.016 119.800 0.127 0.000 2.002 44 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 44 Q C 2.016 178.093 176.000 0.129 0.000 0.988 44 Q CA 1.775 57.639 55.803 0.100 0.000 0.843 44 Q CB -0.501 28.270 28.738 0.055 0.000 0.908 44 Q HN 0.016 nan 8.270 nan 0.000 0.420 45 V N 0.432 120.435 119.914 0.149 0.000 2.250 45 V HA -0.323 3.797 4.120 0.000 0.000 0.250 45 V C 2.127 178.355 176.094 0.224 0.000 1.060 45 V CA 2.306 64.727 62.300 0.202 0.000 1.030 45 V CB -1.031 30.960 31.823 0.281 0.000 0.643 45 V HN 0.546 nan 8.190 nan 0.000 0.445 46 Y N 1.563 121.913 120.300 0.083 0.000 2.181 46 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 46 Y C 2.437 178.332 175.900 -0.008 0.000 1.179 46 Y CA 1.827 59.919 58.100 -0.014 0.000 1.179 46 Y CB -0.241 38.190 38.460 -0.049 0.000 0.973 46 Y HN 0.171 nan 8.280 nan 0.000 0.519 47 K N 0.024 120.422 120.400 -0.004 0.000 2.025 47 K HA -0.116 4.204 4.320 0.000 0.000 0.207 47 K C 1.094 177.660 176.600 -0.055 0.000 1.049 47 K CA 1.615 57.855 56.287 -0.078 0.000 0.933 47 K CB -0.769 31.745 32.500 0.024 0.000 0.714 47 K HN 0.434 nan 8.250 nan 0.000 0.438 48 D N 1.098 121.516 120.400 0.029 0.000 2.344 48 D HA 0.031 4.671 4.640 0.000 0.000 0.242 48 D C -0.312 176.037 176.300 0.082 0.000 1.159 48 D CA 0.178 54.226 54.000 0.080 0.000 0.859 48 D CB 0.068 40.951 40.800 0.139 0.000 0.925 48 D HN -0.105 nan 8.370 nan 0.000 0.510 49 S N 0.405 116.104 115.700 -0.001 0.000 2.508 49 S HA 0.287 4.757 4.470 0.000 0.000 0.284 49 S C 0.514 175.098 174.600 -0.026 0.000 1.192 49 S CA -0.829 57.375 58.200 0.006 0.000 1.070 49 S CB 1.702 64.891 63.200 -0.018 0.000 1.004 49 S HN 0.298 nan 8.310 nan 0.000 0.493 50 S N 2.424 118.147 115.700 0.038 0.000 2.549 50 S HA -0.059 4.411 4.470 0.000 0.000 0.278 50 S C 0.730 175.349 174.600 0.031 0.000 1.344 50 S CA 0.004 58.243 58.200 0.066 0.000 1.025 50 S CB -0.058 63.197 63.200 0.092 0.000 0.851 50 S HN 0.718 nan 8.310 nan 0.000 0.530 51 Y N 1.977 122.259 120.300 -0.029 0.000 2.314 51 Y HA 0.068 4.618 4.550 0.000 0.000 0.293 51 Y C 1.816 177.700 175.900 -0.026 0.000 1.129 51 Y CA 1.309 59.381 58.100 -0.046 0.000 1.201 51 Y CB -0.253 38.186 38.460 -0.036 0.000 0.999 51 Y HN 0.700 nan 8.280 nan 0.000 0.541 52 I N -0.773 119.911 120.570 0.190 0.000 2.163 52 I HA -0.312 3.858 4.170 0.000 0.000 0.240 52 I C 2.633 178.789 176.117 0.065 0.000 1.081 52 I CA 1.490 62.870 61.300 0.133 0.000 1.353 52 I CB -0.755 37.310 38.000 0.108 0.000 1.054 52 I HN 0.234 nan 8.210 nan 0.000 0.407 53 S N 2.367 118.101 115.700 0.057 0.000 2.353 53 S HA -0.254 4.216 4.470 0.000 0.000 0.222 53 S C 1.972 176.555 174.600 -0.029 0.000 1.035 53 S CA 1.522 59.758 58.200 0.059 0.000 1.025 53 S CB -0.737 62.539 63.200 0.127 0.000 0.902 53 S HN 0.542 nan 8.310 nan 0.000 0.440 54 K N 1.167 121.495 120.400 -0.120 0.000 2.360 54 K HA 0.014 4.334 4.320 0.000 0.000 0.201 54 K C 2.235 178.747 176.600 -0.147 0.000 1.046 54 K CA 1.326 57.500 56.287 -0.187 0.000 0.945 54 K CB -0.460 31.829 32.500 -0.352 0.000 0.750 54 K HN 0.413 nan 8.250 nan 0.000 0.464 55 S N 1.495 117.121 115.700 -0.123 0.000 2.345 55 S HA -0.166 4.304 4.470 0.000 0.000 0.220 55 S C 1.496 176.080 174.600 -0.026 0.000 1.031 55 S CA 1.353 59.514 58.200 -0.064 0.000 0.996 55 S CB -0.245 62.968 63.200 0.023 0.000 0.882 55 S HN 0.361 nan 8.310 nan 0.000 0.445 56 D N 1.769 122.167 120.400 -0.003 0.000 2.088 56 D HA -0.096 4.544 4.640 0.000 0.000 0.196 56 D C 1.966 178.259 176.300 -0.011 0.000 0.983 56 D CA 1.219 55.228 54.000 0.015 0.000 0.846 56 D CB -0.862 39.968 40.800 0.050 0.000 0.992 56 D HN 0.455 nan 8.370 nan 0.000 0.448 57 N N 0.976 119.653 118.700 -0.039 0.000 2.061 57 N HA -0.103 4.637 4.740 0.000 0.000 0.193 57 N C 1.368 176.783 175.510 -0.158 0.000 1.030 57 N CA 1.538 54.519 53.050 -0.114 0.000 0.856 57 N CB -0.200 38.099 38.487 -0.314 0.000 1.023 57 N HN 0.369 nan 8.380 nan 0.000 0.424 58 G N 0.730 109.438 108.800 -0.153 0.000 2.705 58 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 58 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 58 G C 0.306 175.069 174.900 -0.227 0.000 1.285 58 G CA 0.151 45.172 45.100 -0.131 0.000 0.800 58 G HN 0.292 nan 8.290 nan 0.000 0.611 59 E N -0.353 119.684 120.200 -0.273 0.000 2.110 59 E HA -0.078 4.272 4.350 0.000 0.000 0.193 59 E C 2.583 178.883 176.600 -0.500 0.000 0.988 59 E CA 1.755 57.746 56.400 -0.682 0.000 0.804 59 E CB -0.050 29.179 29.700 -0.785 0.000 0.745 59 E HN 0.496 nan 8.360 nan 0.000 0.458 60 V N 0.985 120.713 119.914 -0.309 0.000 2.223 60 V HA -0.221 3.899 4.120 0.000 0.000 0.244 60 V C 1.561 177.519 176.094 -0.227 0.000 1.045 60 V CA 1.798 63.958 62.300 -0.233 0.000 1.000 60 V CB -0.574 31.158 31.823 -0.152 0.000 0.635 60 V HN 0.364 nan 8.190 nan 0.000 0.445 64 E N 0.965 120.988 120.200 -0.295 0.000 2.306 64 E HA 0.306 4.656 4.350 0.000 0.000 0.201 64 E C 2.085 178.527 176.600 -0.265 0.000 0.874 64 E CA -0.232 56.011 56.400 -0.260 0.000 0.972 64 E CB 0.369 29.961 29.700 -0.179 0.000 0.957 64 E HN 0.253 nan 8.360 nan 0.000 0.492 65 R N 1.374 121.748 120.500 -0.210 0.000 2.091 65 R HA -0.090 4.250 4.340 0.000 0.000 0.238 65 R C -0.756 175.398 176.300 -0.243 0.000 1.136 65 R CA 1.542 57.549 56.100 -0.155 0.000 0.959 65 R CB -0.794 29.469 30.300 -0.061 0.000 0.856 65 R HN 0.018 nan 8.270 nan 0.000 0.437 66 P HA -0.168 nan 4.420 nan 0.000 0.216 66 P C 1.011 177.854 177.300 -0.762 0.000 1.150 66 P CA 1.413 64.127 63.100 -0.643 0.000 0.843 66 P CB -0.035 31.174 31.700 -0.818 0.000 0.787 67 I N -0.996 119.156 120.570 -0.697 0.000 2.394 67 I HA -0.233 3.937 4.170 0.000 0.000 0.251 67 I C 2.170 178.210 176.117 -0.129 0.000 1.136 67 I CA 1.453 62.538 61.300 -0.358 0.000 1.425 67 I CB -0.416 37.426 38.000 -0.265 0.000 1.079 67 I HN -0.019 nan 8.210 nan 0.000 0.425 68 K N 0.935 121.250 120.400 -0.142 0.000 2.001 68 K HA -0.103 4.217 4.320 0.000 0.000 0.208 68 K C 2.118 178.720 176.600 0.003 0.000 1.048 68 K CA 1.365 57.622 56.287 -0.051 0.000 0.932 68 K CB -0.141 32.325 32.500 -0.056 0.000 0.715 68 K HN 0.230 nan 8.250 nan 0.000 0.437 69 I N 0.293 120.851 120.570 -0.020 0.000 2.163 69 I HA -0.320 3.850 4.170 0.000 0.000 0.243 69 I C 2.145 178.406 176.117 0.240 0.000 1.085 69 I CA 1.581 62.925 61.300 0.072 0.000 1.347 69 I CB -0.347 37.678 38.000 0.043 0.000 1.044 69 I HN 0.259 nan 8.210 nan 0.000 0.408 70 Y N 0.171 120.501 120.300 0.050 0.000 2.293 70 Y HA -0.210 4.341 4.550 0.001 0.000 0.291 70 Y C 2.553 178.501 175.900 0.079 0.000 1.137 70 Y CA 0.227 58.381 58.100 0.090 0.000 1.202 70 Y CB -0.235 38.315 38.460 0.149 0.000 0.990 70 Y HN 0.285 nan 8.280 nan 0.000 0.537 71 N N 0.074 118.906 118.700 0.220 0.000 2.270 71 N HA -0.134 4.606 4.740 0.000 0.000 0.181 71 N C 1.983 177.566 175.510 0.123 0.000 1.016 71 N CA 1.542 54.677 53.050 0.141 0.000 0.870 71 N CB -0.166 38.376 38.487 0.092 0.000 0.979 71 N HN 0.330 nan 8.380 nan 0.000 0.431 72 S N 0.096 115.866 115.700 0.118 0.000 2.436 72 S HA 0.064 4.534 4.470 0.000 0.000 0.228 72 S C 1.986 176.676 174.600 0.150 0.000 1.014 72 S CA 0.349 58.612 58.200 0.104 0.000 0.950 72 S CB -0.298 62.937 63.200 0.059 0.000 0.784 72 S HN 0.208 nan 8.310 nan 0.000 0.504 73 L N 0.943 122.261 121.223 0.158 0.000 2.509 73 L HA 0.287 4.628 4.340 0.000 0.000 0.222 73 L C 1.711 178.720 176.870 0.232 0.000 1.123 73 L CA 0.410 55.365 54.840 0.190 0.000 0.856 73 L CB -0.614 41.518 42.059 0.121 0.000 0.985 73 L HN 0.603 nan 8.230 nan 0.000 0.456 74 G N 0.838 109.731 108.800 0.155 0.000 2.198 74 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 74 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 74 G C 0.202 175.130 174.900 0.046 0.000 1.042 74 G CA 0.078 45.230 45.100 0.086 0.000 0.791 74 G HN 0.089 nan 8.290 nan 0.000 0.502 75 V N 0.256 120.186 119.914 0.026 0.000 2.617 75 V HA 0.245 4.365 4.120 0.000 0.000 0.304 75 V C 1.313 177.379 176.094 -0.047 0.000 1.040 75 V CA 1.573 63.822 62.300 -0.084 0.000 1.149 75 V CB 0.726 32.332 31.823 -0.361 0.000 0.914 75 V HN 0.868 nan 8.190 nan 0.000 0.487 76 K N 3.344 123.716 120.400 -0.047 0.000 4.399 76 K HA 0.428 4.749 4.320 0.000 0.000 0.226 76 K C -0.396 176.189 176.600 -0.024 0.000 1.205 76 K CA -0.774 55.503 56.287 -0.017 0.000 1.822 76 K CB 0.009 32.506 32.500 -0.006 0.000 2.605 76 K HN 0.392 nan 8.250 nan 0.000 0.531 77 D N 0.515 120.906 120.400 -0.014 0.000 2.382 77 D HA 0.340 4.980 4.640 0.000 0.000 0.245 77 D C -0.759 175.537 176.300 -0.007 0.000 1.120 77 D CA 0.098 54.093 54.000 -0.009 0.000 0.890 77 D CB 0.752 41.550 40.800 -0.003 0.000 1.201 77 D HN 0.258 nan 8.370 nan 0.000 0.433 78 I N 2.474 123.043 120.570 -0.001 0.000 2.533 78 I HA 0.327 4.498 4.170 0.000 0.000 0.290 78 I C -0.727 175.383 176.117 -0.012 0.000 1.056 78 I CA -0.807 60.507 61.300 0.022 0.000 1.057 78 I CB 1.563 39.587 38.000 0.041 0.000 1.240 78 I HN 0.161 nan 8.210 nan 0.000 0.423 79 N N 7.674 126.370 118.700 -0.007 0.000 2.500 79 N HA 0.483 5.223 4.740 0.000 0.000 0.291 79 N C -1.108 174.368 175.510 -0.057 0.000 1.092 79 N CA -0.378 52.649 53.050 -0.039 0.000 0.890 79 N CB 2.824 41.303 38.487 -0.014 0.000 1.466 79 N HN 0.442 nan 8.380 nan 0.000 0.507 80 I N 2.662 123.160 120.570 -0.120 0.000 2.337 80 I HA 0.156 4.327 4.170 0.000 0.000 0.285 80 I C 0.238 176.310 176.117 -0.075 0.000 1.041 80 I CA -0.559 60.667 61.300 -0.124 0.000 1.199 80 I CB 0.714 38.567 38.000 -0.244 0.000 1.370 80 I HN 0.173 nan 8.210 nan 0.000 0.470 81 Q N 3.248 123.031 119.800 -0.029 0.000 2.166 81 Q HA 0.178 4.518 4.340 0.000 0.000 0.226 81 Q C 0.169 176.160 176.000 -0.015 0.000 0.989 81 Q CA -0.762 55.027 55.803 -0.024 0.000 0.966 81 Q CB 0.541 29.273 28.738 -0.009 0.000 1.173 81 Q HN 0.552 nan 8.270 nan 0.000 0.509 82 D N 0.716 121.106 120.400 -0.018 0.000 2.779 82 D HA -0.207 4.434 4.640 0.000 0.000 0.223 82 D C -0.835 175.457 176.300 -0.014 0.000 1.227 82 D CA 0.524 54.516 54.000 -0.014 0.000 0.653 82 D CB -0.473 40.326 40.800 -0.002 0.000 0.973 82 D HN 0.367 nan 8.370 nan 0.000 0.402 83 R N 1.660 122.139 120.500 -0.036 0.000 2.605 83 R HA 0.085 4.425 4.340 0.000 0.000 0.271 83 R C 0.486 176.758 176.300 -0.047 0.000 1.418 83 R CA -0.027 56.046 56.100 -0.045 0.000 1.102 83 R CB 0.223 30.466 30.300 -0.095 0.000 1.131 83 R HN 0.149 nan 8.270 nan 0.000 0.554 84 K N 3.719 124.106 120.400 -0.022 0.000 2.127 84 K HA 0.159 4.479 4.320 0.000 0.000 0.261 84 K C 0.195 176.771 176.600 -0.039 0.000 1.129 84 K CA 0.038 56.309 56.287 -0.028 0.000 0.993 84 K CB 0.313 32.808 32.500 -0.009 0.000 1.410 84 K HN 0.389 nan 8.250 nan 0.000 0.380 85 I N 2.559 123.081 120.570 -0.079 0.000 2.692 85 I HA 0.032 4.202 4.170 0.000 0.000 0.284 85 I C 0.426 176.485 176.117 -0.096 0.000 1.159 85 I CA 0.293 61.521 61.300 -0.120 0.000 1.423 85 I CB 0.495 38.372 38.000 -0.205 0.000 1.380 85 I HN 0.484 nan 8.210 nan 0.000 0.580 86 K N 5.797 126.141 120.400 -0.094 0.000 2.536 86 K HA 0.442 4.763 4.320 0.000 0.000 0.269 86 K C -1.280 175.283 176.600 -0.063 0.000 0.965 86 K CA -0.917 55.335 56.287 -0.059 0.000 0.860 86 K CB 1.929 34.417 32.500 -0.019 0.000 1.423 86 K HN 0.481 nan 8.250 nan 0.000 0.438 95 V N 3.332 123.347 119.914 0.168 0.000 2.483 95 V HA 0.461 4.581 4.120 0.000 0.000 0.295 95 V C -0.512 175.689 176.094 0.179 0.000 1.035 95 V CA -0.511 61.875 62.300 0.145 0.000 0.896 95 V CB 1.883 33.825 31.823 0.197 0.000 0.986 95 V HN 0.655 nan 8.190 nan 0.000 0.447 96 D N 3.686 124.152 120.400 0.110 0.000 2.471 96 D HA 0.693 5.333 4.640 0.000 0.000 0.245 96 D C -0.278 176.081 176.300 0.098 0.000 1.116 96 D CA 0.102 54.163 54.000 0.101 0.000 0.853 96 D CB 2.389 43.222 40.800 0.054 0.000 1.123 96 D HN 0.732 nan 8.370 nan 0.000 0.540 97 A N 2.197 125.103 122.820 0.144 0.000 2.564 97 A HA 0.522 4.842 4.320 0.000 0.000 0.288 97 A C -1.112 176.548 177.584 0.125 0.000 1.164 97 A CA -0.703 51.405 52.037 0.119 0.000 0.712 97 A CB 1.874 20.947 19.000 0.122 0.000 1.303 97 A HN 0.256 nan 8.150 nan 0.000 0.418 98 Q N 0.977 120.834 119.800 0.095 0.000 2.368 98 Q HA 0.226 4.566 4.340 0.000 0.000 0.256 98 Q C -1.721 174.371 176.000 0.154 0.000 0.980 98 Q CA 0.153 56.018 55.803 0.103 0.000 0.887 98 Q CB 0.964 29.739 28.738 0.061 0.000 1.221 98 Q HN 0.650 nan 8.270 nan 0.000 0.458 99 Y N 3.288 123.624 120.300 0.061 0.000 2.556 99 Y HA 0.151 4.701 4.550 0.000 0.000 0.352 99 Y C -0.218 175.701 175.900 0.032 0.000 1.006 99 Y CA -0.467 57.677 58.100 0.073 0.000 1.277 99 Y CB 0.512 39.018 38.460 0.077 0.000 1.136 99 Y HN 0.251 nan 8.280 nan 0.000 0.523 100 K N 7.317 127.899 120.400 0.303 0.000 2.185 100 K HA 0.539 4.859 4.320 0.000 0.000 0.269 100 K C -1.144 175.573 176.600 0.195 0.000 0.987 100 K CA -0.471 55.926 56.287 0.184 0.000 0.865 100 K CB 1.901 34.456 32.500 0.092 0.000 1.090 100 K HN 0.576 nan 8.250 nan 0.000 0.450 101 I N 2.844 123.487 120.570 0.122 0.000 2.499 101 I HA 0.246 4.416 4.170 0.000 0.000 0.288 101 I C -0.726 175.407 176.117 0.026 0.000 1.048 101 I CA -1.209 60.131 61.300 0.067 0.000 1.062 101 I CB 1.840 39.849 38.000 0.015 0.000 1.238 101 I HN 0.276 nan 8.210 nan 0.000 0.426 102 K N 4.094 124.501 120.400 0.011 0.000 2.201 102 K HA 0.573 4.893 4.320 0.000 0.000 0.278 102 K C -0.080 176.521 176.600 0.001 0.000 1.027 102 K CA -0.271 56.023 56.287 0.012 0.000 0.909 102 K CB 1.381 33.885 32.500 0.008 0.000 1.062 102 K HN 0.758 nan 8.250 nan 0.000 0.465 103 T N -1.302 113.268 114.554 0.027 0.000 2.838 103 T HA 0.348 4.698 4.350 0.000 0.000 0.292 103 T C 0.547 175.266 174.700 0.032 0.000 1.113 103 T CA -0.888 61.239 62.100 0.045 0.000 1.008 103 T CB 0.978 69.909 68.868 0.106 0.000 1.259 103 T HN 0.287 nan 8.240 nan 0.000 0.520 104 N N -0.432 118.267 118.700 -0.002 0.000 2.453 104 N HA 0.005 4.745 4.740 0.000 0.000 0.183 104 N C 0.551 175.857 175.510 -0.339 0.000 1.041 104 N CA 0.972 53.912 53.050 -0.183 0.000 0.900 104 N CB -0.414 37.895 38.487 -0.298 0.000 0.961 104 N HN 0.629 nan 8.380 nan 0.000 0.443 105 Y N -0.524 119.743 120.300 -0.054 0.000 2.458 105 Y HA 0.396 4.946 4.550 0.000 0.000 0.256 105 Y C 1.605 177.576 175.900 0.118 0.000 1.159 105 Y CA 0.140 58.202 58.100 -0.063 0.000 1.261 105 Y CB 0.520 38.892 38.460 -0.147 0.000 1.119 105 Y HN -0.020 nan 8.280 nan 0.000 0.524 106 G N -0.065 108.840 108.800 0.175 0.000 2.334 106 G HA2 -0.099 3.861 3.960 0.000 0.000 0.315 106 G HA3 -0.099 3.861 3.960 0.000 0.000 0.315 106 G C -1.768 173.192 174.900 0.100 0.000 1.284 106 G CA -1.248 43.938 45.100 0.144 0.000 0.985 106 G HN -0.036 nan 8.290 nan 0.000 0.504 107 N N 0.109 118.854 118.700 0.076 0.000 2.424 107 N HA 0.609 5.349 4.740 0.000 0.000 0.271 107 N C -0.131 175.408 175.510 0.047 0.000 0.985 107 N CA -0.352 52.730 53.050 0.053 0.000 0.921 107 N CB 1.533 40.044 38.487 0.040 0.000 1.149 107 N HN 0.561 nan 8.380 nan 0.000 0.492 108 I N 0.922 121.515 120.570 0.038 0.000 2.440 108 I HA 0.216 4.386 4.170 0.000 0.000 0.294 108 I C -0.024 176.111 176.117 0.029 0.000 0.995 108 I CA -0.196 61.117 61.300 0.020 0.000 1.306 108 I CB 0.987 38.983 38.000 -0.008 0.000 1.407 108 I HN 0.314 nan 8.210 nan 0.000 0.501 109 D N 6.540 126.951 120.400 0.018 0.000 2.763 109 D HA 0.421 5.062 4.640 0.000 0.000 0.235 109 D C -1.065 175.241 176.300 0.009 0.000 1.334 109 D CA -0.527 53.493 54.000 0.033 0.000 0.950 109 D CB 1.367 42.184 40.800 0.030 0.000 1.433 109 D HN 0.443 nan 8.370 nan 0.000 0.580 110 R N 2.432 122.944 120.500 0.019 0.000 2.626 110 R HA 0.324 4.664 4.340 0.000 0.000 0.274 110 R C -0.245 176.065 176.300 0.017 0.000 1.031 110 R CA -0.867 55.221 56.100 -0.020 0.000 0.898 110 R CB 2.079 32.318 30.300 -0.102 0.000 1.222 110 R HN 0.419 nan 8.270 nan 0.000 0.455 111 N N 1.915 120.611 118.700 -0.006 0.000 2.483 111 N HA 0.240 4.980 4.740 0.000 0.000 0.264 111 N C -0.452 175.052 175.510 -0.009 0.000 1.197 111 N CA -0.209 52.847 53.050 0.011 0.000 0.927 111 N CB 0.834 39.321 38.487 -0.001 0.000 1.065 111 N HN 0.338 nan 8.380 nan 0.000 0.461 112 V N 0.778 120.707 119.914 0.025 0.000 3.182 112 V HA 0.575 4.695 4.120 0.000 0.000 0.308 112 V C -1.581 174.501 176.094 -0.019 0.000 1.240 112 V CA -0.951 61.325 62.300 -0.040 0.000 1.063 112 V CB 1.845 33.635 31.823 -0.054 0.000 1.076 112 V HN 0.817 nan 8.190 nan 0.000 0.446 113 Q N 0.848 120.568 119.800 -0.134 0.000 2.268 113 Q HA 0.646 4.986 4.340 0.000 0.000 0.266 113 Q C -2.253 173.654 176.000 -0.154 0.000 1.006 113 Q CA -0.549 55.237 55.803 -0.029 0.000 0.824 113 Q CB 2.128 30.870 28.738 0.006 0.000 1.306 113 Q HN 0.657 nan 8.270 nan 0.000 0.424 114 F N 1.632 121.606 119.950 0.041 0.000 2.421 114 F HA 0.439 4.966 4.527 0.000 0.000 0.337 114 F C -0.153 175.665 175.800 0.030 0.000 1.105 114 F CA -0.657 57.344 58.000 0.001 0.000 1.049 114 F CB 1.622 40.661 39.000 0.066 0.000 1.139 114 F HN 0.553 nan 8.300 nan 0.000 0.479 115 N N 2.551 121.291 118.700 0.068 0.000 2.421 115 N HA 0.551 5.291 4.740 0.000 0.000 0.285 115 N C -1.552 173.941 175.510 -0.028 0.000 1.027 115 N CA -0.423 52.679 53.050 0.087 0.000 0.918 115 N CB 1.107 39.628 38.487 0.056 0.000 1.152 115 N HN 0.294 nan 8.380 nan 0.000 0.485 116 F N 0.925 120.950 119.950 0.124 0.000 2.507 116 F HA 0.529 5.056 4.527 0.000 0.000 0.325 116 F C -0.019 176.042 175.800 0.435 0.000 1.116 116 F CA -1.022 57.103 58.000 0.208 0.000 0.930 116 F CB 1.530 40.543 39.000 0.022 0.000 1.146 116 F HN 0.142 nan 8.300 nan 0.000 0.447 117 V N 0.543 120.831 119.914 0.622 0.000 2.735 117 V HA 0.638 4.758 4.120 0.000 0.000 0.310 117 V C -0.773 175.500 176.094 0.297 0.000 1.061 117 V CA -1.161 61.414 62.300 0.458 0.000 0.913 117 V CB 1.679 33.636 31.823 0.225 0.000 1.005 117 V HN 0.739 nan 8.190 nan 0.000 0.428 118 K N 3.015 123.316 120.400 -0.164 0.000 2.144 118 K HA 0.670 4.990 4.320 0.000 0.000 0.270 118 K C -0.455 176.029 176.600 -0.194 0.000 1.005 118 K CA -0.118 55.902 56.287 -0.445 0.000 0.932 118 K CB 0.908 32.793 32.500 -1.026 0.000 1.021 118 K HN 1.113 nan 8.250 nan 0.000 0.462 119 E N 2.431 122.547 120.200 -0.141 0.000 2.649 119 E HA 0.146 4.496 4.350 0.000 0.000 0.308 119 E C -1.328 175.240 176.600 -0.054 0.000 1.017 119 E CA -0.715 55.639 56.400 -0.076 0.000 0.848 119 E CB 0.737 30.425 29.700 -0.019 0.000 1.240 119 E HN 0.622 nan 8.360 nan 0.000 0.421 120 D N 1.028 121.393 120.400 -0.058 0.000 3.017 120 D HA -0.081 4.559 4.640 0.000 0.000 0.220 120 D C 0.446 176.717 176.300 -0.049 0.000 1.141 120 D CA 2.463 56.439 54.000 -0.040 0.000 0.848 120 D CB -1.209 39.583 40.800 -0.013 0.000 1.102 120 D HN 1.311 nan 8.370 nan 0.000 0.427 124 K N 3.370 124.070 120.400 0.500 0.000 2.110 124 K HA 0.494 4.814 4.320 0.000 0.000 0.263 124 K C -0.598 176.181 176.600 0.298 0.000 0.975 124 K CA -0.905 55.591 56.287 0.348 0.000 0.895 124 K CB 1.731 34.346 32.500 0.191 0.000 1.060 124 K HN 0.528 nan 8.250 nan 0.000 0.448 125 L N 3.312 124.573 121.223 0.064 0.000 2.260 125 L HA 0.163 4.503 4.340 0.000 0.000 0.289 125 L C -0.101 176.707 176.870 -0.103 0.000 1.057 125 L CA 0.100 54.736 54.840 -0.340 0.000 0.811 125 L CB 0.808 42.727 42.059 -0.233 0.000 1.184 125 L HN 0.559 nan 8.230 nan 0.000 0.429 126 D N 6.097 126.419 120.400 -0.131 0.000 2.688 126 D HA -0.060 4.580 4.640 0.000 0.000 0.228 126 D C 0.060 176.410 176.300 0.084 0.000 1.116 126 D CA -0.346 53.668 54.000 0.023 0.000 1.023 126 D CB -0.282 40.535 40.800 0.029 0.000 1.100 126 D HN 0.559 nan 8.370 nan 0.000 0.487 127 W N 3.483 124.744 121.300 -0.065 0.000 2.484 127 W HA -0.120 4.540 4.660 0.000 0.000 0.337 127 W C 0.080 176.574 176.519 -0.042 0.000 1.214 127 W CA 0.289 57.613 57.345 -0.036 0.000 1.296 127 W CB 0.403 29.855 29.460 -0.013 0.000 1.174 127 W HN 0.332 nan 8.180 nan 0.000 0.564 128 D N 1.892 122.102 120.400 -0.316 0.000 2.583 128 D HA 0.126 4.766 4.640 0.000 0.000 0.248 128 D C 0.274 175.952 176.300 -1.036 0.000 1.209 128 D CA -0.647 53.176 54.000 -0.295 0.000 0.848 128 D CB 0.505 41.238 40.800 -0.111 0.000 1.431 128 D HN 0.490 nan 8.370 nan 0.000 0.436 129 H N -0.137 118.584 119.070 -0.581 0.000 2.426 129 H HA -0.101 4.455 4.556 0.000 0.000 0.298 129 H C 1.769 176.829 175.328 -0.446 0.000 1.107 129 H CA 2.537 58.276 56.048 -0.515 0.000 1.298 129 H CB -0.048 29.636 29.762 -0.131 0.000 1.377 129 H HN 0.483 nan 8.280 nan 0.000 0.519 130 S N 0.032 115.564 115.700 -0.281 0.000 2.584 130 S HA -0.072 4.399 4.470 0.000 0.000 0.240 130 S C 1.914 176.329 174.600 -0.307 0.000 0.975 130 S CA 0.714 58.745 58.200 -0.281 0.000 0.949 130 S CB -0.558 62.474 63.200 -0.280 0.000 0.761 130 S HN 0.175 nan 8.310 nan 0.000 0.536 131 V N 1.015 120.677 119.914 -0.420 0.000 2.871 131 V HA 0.068 4.188 4.120 0.000 0.000 0.256 131 V C 2.020 178.179 176.094 0.108 0.000 1.082 131 V CA 1.189 63.380 62.300 -0.181 0.000 1.105 131 V CB -0.487 30.969 31.823 -0.612 0.000 0.713 131 V HN 0.584 nan 8.190 nan 0.000 0.473 132 I N -0.882 119.655 120.570 -0.056 0.000 2.556 132 I HA 0.114 4.285 4.170 0.000 0.000 0.251 132 I C 0.371 176.538 176.117 0.084 0.000 1.105 132 I CA 0.882 62.252 61.300 0.117 0.000 1.436 132 I CB 0.385 38.416 38.000 0.051 0.000 1.139 132 I HN 0.059 nan 8.210 nan 0.000 0.438 133 I N 2.407 122.902 120.570 -0.125 0.000 2.534 133 I HA 0.277 4.447 4.170 0.000 0.000 0.286 133 I C -2.643 173.258 176.117 -0.361 0.000 1.094 133 I CA -2.102 59.046 61.300 -0.253 0.000 1.055 133 I CB 1.747 39.698 38.000 -0.081 0.000 1.225 133 I HN -0.188 nan 8.210 nan 0.000 0.435 134 P HA 0.205 nan 4.420 nan 0.000 0.261 134 P C 0.368 177.482 177.300 -0.310 0.000 1.183 134 P CA 0.959 63.824 63.100 -0.391 0.000 0.761 134 P CB 0.678 32.173 31.700 -0.342 0.000 0.785 138 K N 1.664 121.935 120.400 -0.215 0.000 2.118 138 K HA 0.356 4.676 4.320 0.000 0.000 0.267 138 K C -1.073 175.403 176.600 -0.206 0.000 0.991 138 K CA -0.288 55.827 56.287 -0.286 0.000 0.916 138 K CB 0.350 32.827 32.500 -0.039 0.000 1.041 138 K HN 0.504 nan 8.250 nan 0.000 0.455 139 D N 1.229 121.514 120.400 -0.193 0.000 2.716 139 D HA -0.178 4.462 4.640 0.000 0.000 0.239 139 D C -0.633 175.597 176.300 -0.117 0.000 1.125 139 D CA 0.960 54.893 54.000 -0.112 0.000 0.681 139 D CB -0.951 39.808 40.800 -0.069 0.000 1.070 139 D HN 0.623 nan 8.370 nan 0.000 0.432 140 Q N -0.818 118.894 119.800 -0.147 0.000 2.615 140 Q HA 0.733 5.073 4.340 0.000 0.000 0.298 140 Q C -0.340 175.610 176.000 -0.083 0.000 1.023 140 Q CA -0.833 54.897 55.803 -0.121 0.000 0.768 140 Q CB 2.414 31.071 28.738 -0.135 0.000 1.500 140 Q HN 0.224 nan 8.270 nan 0.000 0.441 141 S N -0.666 114.993 115.700 -0.069 0.000 2.615 141 S HA 0.628 5.099 4.470 0.000 0.000 0.269 141 S C -1.214 173.382 174.600 -0.007 0.000 1.161 141 S CA -0.812 57.389 58.200 0.002 0.000 0.817 141 S CB 0.917 64.166 63.200 0.081 0.000 1.131 141 S HN 0.427 nan 8.310 nan 0.000 0.467 142 I N 2.038 122.644 120.570 0.059 0.000 2.331 142 I HA 0.389 4.560 4.170 0.000 0.000 0.292 142 I C 0.210 176.430 176.117 0.171 0.000 0.998 142 I CA -0.193 61.137 61.300 0.049 0.000 1.267 142 I CB 0.346 38.363 38.000 0.028 0.000 1.386 142 I HN 0.758 nan 8.210 nan 0.000 0.476 143 H N 6.213 125.246 119.070 -0.062 0.000 2.472 143 H HA 0.568 5.124 4.556 0.000 0.000 0.338 143 H C -0.490 174.769 175.328 -0.115 0.000 1.133 143 H CA -0.793 55.211 56.048 -0.074 0.000 1.216 143 H CB 2.648 32.379 29.762 -0.051 0.000 1.497 143 H HN 0.400 nan 8.280 nan 0.000 0.500 144 I N 3.179 123.724 120.570 -0.042 0.000 2.555 144 I HA 0.108 4.278 4.170 0.000 0.000 0.275 144 I C -0.540 175.535 176.117 -0.069 0.000 1.082 144 I CA -0.094 61.111 61.300 -0.158 0.000 1.167 144 I CB 0.744 38.533 38.000 -0.351 0.000 1.312 144 I HN 0.500 nan 8.210 nan 0.000 0.493 145 E N 5.050 125.251 120.200 0.002 0.000 2.103 145 E HA 0.168 4.518 4.350 0.000 0.000 0.254 145 E C -0.141 176.487 176.600 0.047 0.000 0.940 145 E CA -0.395 56.014 56.400 0.015 0.000 0.771 145 E CB 0.886 30.616 29.700 0.050 0.000 1.153 145 E HN 0.518 nan 8.360 nan 0.000 0.428 146 N N 3.828 122.558 118.700 0.049 0.000 2.294 146 N HA -0.098 4.642 4.740 0.000 0.000 0.248 146 N C -0.673 174.879 175.510 0.071 0.000 1.242 146 N CA 0.248 53.350 53.050 0.087 0.000 0.848 146 N CB 0.575 39.100 38.487 0.063 0.000 1.084 146 N HN 0.388 nan 8.380 nan 0.000 0.457 147 L N 2.895 124.168 121.223 0.084 0.000 2.301 147 L HA 0.238 4.578 4.340 0.000 0.000 0.278 147 L C 0.114 177.015 176.870 0.051 0.000 1.022 147 L CA -0.874 53.998 54.840 0.053 0.000 0.854 147 L CB 1.099 43.179 42.059 0.036 0.000 1.226 147 L HN 0.540 nan 8.230 nan 0.000 0.429 148 K N 2.467 122.894 120.400 0.046 0.000 2.485 148 K HA 0.209 4.529 4.320 0.000 0.000 0.277 148 K C 0.047 176.684 176.600 0.063 0.000 0.990 148 K CA 0.235 56.555 56.287 0.055 0.000 0.994 148 K CB 0.699 33.224 32.500 0.041 0.000 0.906 148 K HN 0.628 nan 8.250 nan 0.000 0.488 149 S N 1.855 117.621 115.700 0.110 0.000 2.632 149 S HA 0.645 5.115 4.470 0.000 0.000 0.289 149 S C -1.245 173.442 174.600 0.145 0.000 1.115 149 S CA -0.982 57.303 58.200 0.140 0.000 0.889 149 S CB 1.429 64.749 63.200 0.199 0.000 1.116 149 S HN 0.633 nan 8.310 nan 0.000 0.486 150 E N 0.627 120.809 120.200 -0.031 0.000 2.317 150 E HA 0.466 4.816 4.350 0.000 0.000 0.270 150 E C -0.720 175.524 176.600 -0.594 0.000 0.885 150 E CA -1.122 55.077 56.400 -0.335 0.000 0.760 150 E CB 1.748 31.345 29.700 -0.172 0.000 1.227 150 E HN 0.719 nan 8.360 nan 0.000 0.434 151 R N 1.346 121.278 120.500 -0.946 0.000 2.734 151 R HA 0.166 4.507 4.340 0.000 0.000 0.266 151 R C 0.410 176.587 176.300 -0.205 0.000 1.044 151 R CA 0.520 56.303 56.100 -0.530 0.000 1.128 151 R CB 0.365 30.477 30.300 -0.312 0.000 1.010 151 R HN 0.743 nan 8.270 nan 0.000 0.461 152 G N 2.370 111.120 108.800 -0.084 0.000 2.699 152 G HA2 0.055 4.016 3.960 0.000 0.000 0.246 152 G HA3 0.055 4.016 3.960 0.000 0.000 0.246 152 G C -0.739 174.133 174.900 -0.047 0.000 1.219 152 G CA -0.441 44.631 45.100 -0.047 0.000 0.866 152 G HN 0.565 nan 8.290 nan 0.000 0.572 153 K N -0.703 119.673 120.400 -0.039 0.000 2.123 153 K HA 0.501 4.821 4.320 0.000 0.000 0.248 153 K C -0.485 176.105 176.600 -0.017 0.000 0.969 153 K CA -0.510 55.754 56.287 -0.038 0.000 0.882 153 K CB 2.106 34.581 32.500 -0.042 0.000 1.080 153 K HN 0.272 nan 8.250 nan 0.000 0.441 154 I N 3.481 124.047 120.570 -0.007 0.000 2.362 154 I HA 0.307 4.477 4.170 0.000 0.000 0.289 154 I C -0.692 175.424 176.117 -0.002 0.000 0.994 154 I CA -0.635 60.671 61.300 0.010 0.000 1.158 154 I CB 0.827 38.857 38.000 0.051 0.000 1.315 154 I HN 0.268 nan 8.210 nan 0.000 0.451 155 L N 5.003 126.217 121.223 -0.014 0.000 2.341 155 L HA 0.517 4.857 4.340 0.000 0.000 0.267 155 L C -0.455 176.401 176.870 -0.024 0.000 1.009 155 L CA -1.036 53.792 54.840 -0.019 0.000 0.819 155 L CB 1.926 43.970 42.059 -0.025 0.000 1.323 155 L HN 0.553 nan 8.230 nan 0.000 0.425 156 D N 0.925 121.310 120.400 -0.025 0.000 2.423 156 D HA 0.084 4.724 4.640 0.000 0.000 0.255 156 D C 1.053 177.331 176.300 -0.038 0.000 1.174 156 D CA -0.632 53.349 54.000 -0.032 0.000 1.008 156 D CB 0.708 41.490 40.800 -0.029 0.000 1.101 156 D HN 0.606 nan 8.370 nan 0.000 0.516 157 R N 0.204 120.678 120.500 -0.044 0.000 2.185 157 R HA -0.159 4.181 4.340 0.000 0.000 0.247 157 R C 0.328 176.598 176.300 -0.050 0.000 1.159 157 R CA 1.335 57.405 56.100 -0.050 0.000 0.988 157 R CB -0.608 29.654 30.300 -0.063 0.000 0.871 157 R HN 0.316 nan 8.270 nan 0.000 0.458 158 N N 0.470 119.142 118.700 -0.047 0.000 2.214 158 N HA 0.053 4.793 4.740 0.000 0.000 0.214 158 N C -0.514 174.974 175.510 -0.038 0.000 1.132 158 N CA 0.031 53.053 53.050 -0.047 0.000 0.856 158 N CB 0.583 39.039 38.487 -0.053 0.000 1.020 158 N HN 0.280 nan 8.380 nan 0.000 0.509 159 N N -0.265 118.415 118.700 -0.034 0.000 2.901 159 N HA -0.132 4.609 4.740 0.000 0.000 0.248 159 N C -0.547 174.949 175.510 -0.025 0.000 1.044 159 N CA 0.270 53.303 53.050 -0.029 0.000 0.847 159 N CB -1.403 37.067 38.487 -0.029 0.000 1.127 159 N HN -0.008 nan 8.380 nan 0.000 0.562 160 V N 1.601 121.502 119.914 -0.023 0.000 2.637 160 V HA 0.034 4.154 4.120 0.000 0.000 0.296 160 V C 1.037 177.123 176.094 -0.014 0.000 1.046 160 V CA 0.081 62.371 62.300 -0.017 0.000 1.066 160 V CB 1.124 32.939 31.823 -0.013 0.000 0.968 160 V HN 0.051 nan 8.190 nan 0.000 0.483 161 E N 4.228 124.421 120.200 -0.011 0.000 2.223 161 E HA 0.226 4.576 4.350 0.000 0.000 0.282 161 E C 0.267 176.868 176.600 0.002 0.000 1.046 161 E CA -0.198 56.195 56.400 -0.011 0.000 0.857 161 E CB 0.969 30.657 29.700 -0.019 0.000 1.055 161 E HN 0.541 nan 8.360 nan 0.000 0.409 162 L N 1.626 122.856 121.223 0.011 0.000 2.556 162 L HA 0.321 4.661 4.340 0.000 0.000 0.226 162 L C 0.564 177.486 176.870 0.087 0.000 1.089 162 L CA 0.007 54.875 54.840 0.048 0.000 0.864 162 L CB 0.483 42.567 42.059 0.043 0.000 1.067 162 L HN 0.419 nan 8.230 nan 0.000 0.477 163 A N 1.352 124.174 122.820 0.003 0.000 2.509 163 A HA 0.593 4.914 4.320 0.000 0.000 0.282 163 A C -1.194 176.302 177.584 -0.147 0.000 1.054 163 A CA -0.587 51.377 52.037 -0.122 0.000 0.820 163 A CB 0.790 19.791 19.000 0.001 0.000 1.333 163 A HN 0.262 nan 8.150 nan 0.000 0.409 164 N N 0.041 118.620 118.700 -0.201 0.000 3.204 164 N HA 0.561 5.301 4.740 0.000 0.000 0.285 164 N C -0.826 174.596 175.510 -0.145 0.000 1.536 164 N CA -0.581 52.386 53.050 -0.138 0.000 0.832 164 N CB 0.476 38.911 38.487 -0.087 0.000 1.645 164 N HN 0.144 nan 8.380 nan 0.000 0.586 165 T N -0.297 114.195 114.554 -0.104 0.000 2.814 165 T HA 0.624 4.974 4.350 0.000 0.000 0.297 165 T C 0.494 175.152 174.700 -0.070 0.000 0.956 165 T CA 0.131 62.180 62.100 -0.085 0.000 1.123 165 T CB 0.440 69.264 68.868 -0.073 0.000 0.902 165 T HN 0.710 nan 8.240 nan 0.000 0.528 166 G N 1.962 110.724 108.800 -0.063 0.000 3.257 166 G HA2 0.689 4.649 3.960 0.000 0.000 0.205 166 G HA3 0.689 4.649 3.960 0.000 0.000 0.205 166 G C -0.902 173.949 174.900 -0.082 0.000 1.234 166 G CA -0.598 44.466 45.100 -0.061 0.000 0.918 166 G HN 0.603 nan 8.290 nan 0.000 0.602 167 T N -0.206 114.276 114.554 -0.120 0.000 2.887 167 T HA 0.750 5.100 4.350 0.000 0.000 0.288 167 T C -0.216 174.290 174.700 -0.323 0.000 1.021 167 T CA 0.278 62.247 62.100 -0.218 0.000 1.000 167 T CB 1.607 70.329 68.868 -0.243 0.000 1.034 167 T HN 1.101 nan 8.240 nan 0.000 0.467 168 A N 1.920 124.474 122.820 -0.444 0.000 2.567 168 A HA 0.885 5.205 4.320 0.000 0.000 0.289 168 A C -2.173 174.996 177.584 -0.692 0.000 1.177 168 A CA -0.826 50.927 52.037 -0.473 0.000 0.694 168 A CB 1.178 20.052 19.000 -0.208 0.000 1.292 168 A HN 0.779 nan 8.150 nan 0.000 0.425 169 Y N -0.101 120.135 120.300 -0.107 0.000 2.462 169 Y HA 0.546 5.096 4.550 0.000 0.000 0.346 169 Y C -0.007 175.852 175.900 -0.067 0.000 0.976 169 Y CA -0.449 57.612 58.100 -0.066 0.000 1.044 169 Y CB 2.211 40.650 38.460 -0.034 0.000 1.230 169 Y HN 0.649 nan 8.280 nan 0.000 0.455 170 E N 3.120 123.434 120.200 0.189 0.000 2.133 170 E HA 0.457 4.807 4.350 0.000 0.000 0.274 170 E C -1.066 175.708 176.600 0.291 0.000 0.930 170 E CA -0.462 56.061 56.400 0.205 0.000 0.770 170 E CB 1.678 31.559 29.700 0.301 0.000 1.104 170 E HN 0.461 nan 8.360 nan 0.000 0.403 171 I N 2.577 123.286 120.570 0.231 0.000 2.353 171 I HA 0.521 4.691 4.170 0.000 0.000 0.293 171 I C 0.627 176.906 176.117 0.270 0.000 0.992 171 I CA -0.123 61.319 61.300 0.237 0.000 1.268 171 I CB 1.473 39.582 38.000 0.181 0.000 1.387 171 I HN 0.582 nan 8.210 nan 0.000 0.478 172 G N 6.175 115.196 108.800 0.368 0.000 2.606 172 G HA2 0.664 4.624 3.960 0.000 0.000 0.300 172 G HA3 0.664 4.624 3.960 0.000 0.000 0.300 172 G C -1.495 173.542 174.900 0.229 0.000 1.360 172 G CA -0.573 44.653 45.100 0.209 0.000 0.783 172 G HN 0.399 nan 8.290 nan 0.000 0.484 173 I N -0.112 120.474 120.570 0.028 0.000 2.530 173 I HA 0.494 4.665 4.170 0.000 0.000 0.297 173 I C -0.601 175.578 176.117 0.103 0.000 1.011 173 I CA -1.144 60.188 61.300 0.053 0.000 1.107 173 I CB 2.481 40.433 38.000 -0.080 0.000 1.285 173 I HN 0.122 nan 8.210 nan 0.000 0.436 174 V N 7.759 127.757 119.914 0.140 0.000 2.284 174 V HA 0.194 4.314 4.120 0.000 0.000 0.274 174 V C -1.624 174.512 176.094 0.070 0.000 1.023 174 V CA -1.380 60.998 62.300 0.131 0.000 0.808 174 V CB 1.067 32.978 31.823 0.146 0.000 1.035 174 V HN 0.598 nan 8.190 nan 0.000 0.445 175 P HA -0.358 nan 4.420 nan 0.000 0.218 175 P C 1.714 179.034 177.300 0.034 0.000 1.018 175 P CA 2.603 65.725 63.100 0.035 0.000 1.016 175 P CB 0.023 31.730 31.700 0.011 0.000 0.748 176 K N -1.301 119.111 120.400 0.020 0.000 2.049 176 K HA -0.288 4.032 4.320 0.000 0.000 0.219 176 K C 1.752 178.352 176.600 -0.000 0.000 1.056 176 K CA 2.387 58.677 56.287 0.005 0.000 0.946 176 K CB -1.439 31.060 32.500 -0.001 0.000 0.723 176 K HN 0.132 nan 8.250 nan 0.000 0.453 177 N N 0.880 119.584 118.700 0.006 0.000 2.149 177 N HA -0.079 4.661 4.740 0.000 0.000 0.188 177 N C 0.525 176.069 175.510 0.057 0.000 1.019 177 N CA 1.176 54.221 53.050 -0.009 0.000 0.857 177 N CB -0.324 38.178 38.487 0.026 0.000 0.997 177 N HN 0.095 nan 8.380 nan 0.000 0.426 178 V N 0.833 120.797 119.914 0.084 0.000 2.716 178 V HA 0.245 4.366 4.120 0.000 0.000 0.304 178 V C 0.364 176.513 176.094 0.092 0.000 1.053 178 V CA -0.616 61.747 62.300 0.105 0.000 0.984 178 V CB 1.905 33.772 31.823 0.073 0.000 1.021 178 V HN 0.018 nan 8.190 nan 0.000 0.467 179 S N 2.632 118.375 115.700 0.072 0.000 2.617 179 S HA 0.355 4.825 4.470 0.000 0.000 0.283 179 S C 0.919 175.515 174.600 -0.007 0.000 1.189 179 S CA -0.914 57.302 58.200 0.027 0.000 1.036 179 S CB 1.577 64.789 63.200 0.020 0.000 1.014 179 S HN 0.693 nan 8.310 nan 0.000 0.522 180 K N 2.548 122.876 120.400 -0.120 0.000 1.987 180 K HA -0.180 4.141 4.320 0.000 0.000 0.216 180 K C 1.759 178.177 176.600 -0.304 0.000 1.051 180 K CA 1.608 57.688 56.287 -0.346 0.000 0.942 180 K CB -0.609 31.727 32.500 -0.274 0.000 0.722 180 K HN 0.561 nan 8.250 nan 0.000 0.444 181 K N 1.149 121.457 120.400 -0.152 0.000 2.052 181 K HA -0.190 4.130 4.320 0.000 0.000 0.215 181 K C 1.625 178.190 176.600 -0.058 0.000 1.053 181 K CA 1.797 58.032 56.287 -0.088 0.000 0.934 181 K CB -0.386 32.090 32.500 -0.039 0.000 0.717 181 K HN 0.228 nan 8.250 nan 0.000 0.450 182 D N 0.098 120.426 120.400 -0.119 0.000 2.417 182 D HA -0.165 4.475 4.640 0.000 0.000 0.225 182 D C 1.530 177.704 176.300 -0.210 0.000 0.983 182 D CA 0.980 54.751 54.000 -0.383 0.000 0.949 182 D CB -0.144 40.127 40.800 -0.881 0.000 0.879 182 D HN 0.261 nan 8.370 nan 0.000 0.520 183 Y N 1.216 121.387 120.300 -0.215 0.000 2.145 183 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 183 Y C 2.464 178.340 175.900 -0.040 0.000 1.145 183 Y CA 0.822 58.852 58.100 -0.117 0.000 1.148 183 Y CB -0.594 37.820 38.460 -0.078 0.000 0.981 183 Y HN -0.096 nan 8.280 nan 0.000 0.507 184 K N 0.467 120.955 120.400 0.147 0.000 2.020 184 K HA -0.210 4.110 4.320 0.000 0.000 0.212 184 K C 2.219 178.900 176.600 0.135 0.000 1.050 184 K CA 1.772 58.129 56.287 0.116 0.000 0.929 184 K CB -0.659 31.895 32.500 0.090 0.000 0.714 184 K HN 0.177 nan 8.250 nan 0.000 0.443 185 A N 0.651 123.576 122.820 0.174 0.000 1.877 185 A HA -0.088 4.232 4.320 0.000 0.000 0.216 185 A C 2.289 180.122 177.584 0.415 0.000 1.186 185 A CA 1.839 54.072 52.037 0.327 0.000 0.620 185 A CB -0.711 18.645 19.000 0.593 0.000 0.822 185 A HN 0.387 nan 8.150 nan 0.000 0.443 186 I N -0.237 120.566 120.570 0.390 0.000 2.286 186 I HA -0.256 3.914 4.170 0.000 0.000 0.248 186 I C 2.950 179.212 176.117 0.242 0.000 1.115 186 I CA 0.959 62.550 61.300 0.485 0.000 1.392 186 I CB -0.441 37.679 38.000 0.200 0.000 1.065 186 I HN 0.358 nan 8.210 nan 0.000 0.418 187 A N 2.217 125.122 122.820 0.141 0.000 1.858 187 A HA -0.256 4.064 4.320 0.000 0.000 0.216 187 A C 2.353 179.988 177.584 0.085 0.000 1.190 187 A CA 2.185 54.283 52.037 0.102 0.000 0.617 187 A CB -0.711 18.346 19.000 0.095 0.000 0.827 187 A HN 0.541 nan 8.150 nan 0.000 0.443 188 K N -0.258 120.194 120.400 0.087 0.000 2.360 188 K HA -0.194 4.126 4.320 0.000 0.000 0.201 188 K C 1.591 178.195 176.600 0.007 0.000 1.046 188 K CA 1.778 58.095 56.287 0.050 0.000 0.940 188 K CB -0.091 32.445 32.500 0.060 0.000 0.748 188 K HN 0.493 nan 8.250 nan 0.000 0.465 189 E N 1.892 122.093 120.200 0.001 0.000 2.023 189 E HA -0.031 4.320 4.350 0.000 0.000 0.195 189 E C 1.792 178.353 176.600 -0.065 0.000 0.964 189 E CA 0.900 57.220 56.400 -0.133 0.000 0.845 189 E CB -0.369 29.122 29.700 -0.349 0.000 0.813 189 E HN 0.277 nan 8.360 nan 0.000 0.476 190 L N 0.733 121.962 121.223 0.010 0.000 2.556 190 L HA -0.047 4.293 4.340 0.000 0.000 0.230 190 L C 0.153 177.034 176.870 0.017 0.000 1.163 190 L CA 0.702 55.566 54.840 0.041 0.000 0.819 190 L CB -0.824 41.297 42.059 0.103 0.000 0.939 190 L HN 0.108 nan 8.230 nan 0.000 0.452 191 S N 0.814 116.519 115.700 0.008 0.000 3.578 191 S HA -0.118 4.352 4.470 0.000 0.000 0.449 191 S C -0.181 174.408 174.600 -0.018 0.000 0.853 191 S CA 0.752 58.948 58.200 -0.007 0.000 1.348 191 S CB -1.502 61.683 63.200 -0.025 0.000 0.907 191 S HN 0.566 nan 8.310 nan 0.000 0.627 192 I N -2.307 118.268 120.570 0.008 0.000 2.644 192 I HA 0.570 4.740 4.170 0.000 0.000 0.291 192 I C 0.120 176.273 176.117 0.061 0.000 1.180 192 I CA -1.029 60.265 61.300 -0.010 0.000 1.040 192 I CB 2.052 40.056 38.000 0.007 0.000 1.255 192 I HN 0.088 nan 8.210 nan 0.000 0.422 193 S N 3.663 119.392 115.700 0.049 0.000 2.810 193 S HA -0.100 4.371 4.470 0.000 0.000 0.329 193 S C 1.217 175.895 174.600 0.130 0.000 1.231 193 S CA 0.321 58.571 58.200 0.082 0.000 1.042 193 S CB 0.368 63.617 63.200 0.082 0.000 0.756 193 S HN 0.890 nan 8.310 nan 0.000 0.504 194 E N 2.213 122.474 120.200 0.102 0.000 2.219 194 E HA -0.253 4.097 4.350 0.000 0.000 0.198 194 E C 0.722 177.395 176.600 0.121 0.000 0.998 194 E CA 1.336 57.805 56.400 0.116 0.000 0.818 194 E CB 0.050 29.814 29.700 0.105 0.000 0.741 194 E HN 0.632 nan 8.360 nan 0.000 0.477 195 D N -0.191 120.273 120.400 0.107 0.000 2.092 195 D HA -0.212 4.428 4.640 0.000 0.000 0.193 195 D C 1.571 177.935 176.300 0.106 0.000 0.994 195 D CA 1.157 55.212 54.000 0.092 0.000 0.828 195 D CB -0.761 40.088 40.800 0.081 0.000 0.963 195 D HN 0.284 nan 8.370 nan 0.000 0.450 196 Y N 1.603 121.909 120.300 0.011 0.000 2.062 196 Y HA -0.290 4.260 4.550 0.000 0.000 0.276 196 Y C 2.152 178.044 175.900 -0.014 0.000 1.189 196 Y CA 1.417 59.517 58.100 -0.000 0.000 1.130 196 Y CB -0.599 37.859 38.460 -0.004 0.000 0.959 196 Y HN -0.034 nan 8.280 nan 0.000 0.499 197 I N 0.138 120.666 120.570 -0.069 0.000 2.052 197 I HA -0.405 3.765 4.170 0.000 0.000 0.235 197 I C 2.583 178.608 176.117 -0.153 0.000 1.046 197 I CA 2.069 63.238 61.300 -0.218 0.000 1.308 197 I CB -0.666 37.218 38.000 -0.193 0.000 1.031 197 I HN 0.165 nan 8.210 nan 0.000 0.395 198 K N 0.217 120.646 120.400 0.048 0.000 2.089 198 K HA -0.319 4.001 4.320 0.000 0.000 0.210 198 K C 2.191 178.763 176.600 -0.048 0.000 1.048 198 K CA 1.980 58.320 56.287 0.087 0.000 0.926 198 K CB -0.185 32.364 32.500 0.081 0.000 0.714 198 K HN 0.202 nan 8.250 nan 0.000 0.448 199 Q N 0.574 120.322 119.800 -0.087 0.000 2.077 199 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 199 Q C 0.591 176.478 176.000 -0.188 0.000 0.989 199 Q CA 1.504 57.239 55.803 -0.114 0.000 0.853 199 Q CB 0.132 28.818 28.738 -0.087 0.000 0.907 199 Q HN 0.184 nan 8.270 nan 0.000 0.418 203 Q N 1.379 120.938 119.800 -0.401 0.000 2.310 203 Q HA 0.030 4.370 4.340 0.000 0.000 0.315 203 Q C 1.142 176.763 176.000 -0.632 0.000 1.081 203 Q CA 0.573 56.052 55.803 -0.539 0.000 0.981 203 Q CB 0.483 28.723 28.738 -0.830 0.000 1.184 203 Q HN 0.349 nan 8.270 nan 0.000 0.389 204 N N 2.678 121.149 118.700 -0.382 0.000 2.149 204 N HA -0.216 4.524 4.740 0.000 0.000 0.188 204 N C 1.126 176.519 175.510 -0.195 0.000 1.019 204 N CA 1.839 54.756 53.050 -0.222 0.000 0.857 204 N CB -0.373 38.080 38.487 -0.057 0.000 0.997 204 N HN 0.814 nan 8.380 nan 0.000 0.426 205 W N 0.399 121.688 121.300 -0.018 0.000 2.699 205 W HA 0.303 4.963 4.660 0.000 0.000 0.249 205 W C -0.612 175.897 176.519 -0.017 0.000 1.280 205 W CA -0.527 56.809 57.345 -0.015 0.000 1.345 205 W CB -0.913 28.538 29.460 -0.015 0.000 1.128 205 W HN -0.194 nan 8.180 nan 0.000 0.642 206 V N 4.453 124.021 119.914 -0.576 0.000 2.485 206 V HA -0.038 4.082 4.120 0.000 0.000 0.287 206 V C 0.530 176.544 176.094 -0.132 0.000 1.022 206 V CA 0.576 62.622 62.300 -0.424 0.000 1.067 206 V CB 0.236 31.664 31.823 -0.658 0.000 0.967 206 V HN 0.057 nan 8.190 nan 0.000 0.479 207 Q N 2.507 122.307 119.800 0.000 0.000 2.385 207 Q HA 0.278 4.618 4.340 0.000 0.000 0.262 207 Q C 0.842 176.847 176.000 0.009 0.000 1.050 207 Q CA -0.700 55.111 55.803 0.013 0.000 0.903 207 Q CB 1.191 29.963 28.738 0.056 0.000 1.325 207 Q HN 0.734 nan 8.270 nan 0.000 0.485 208 D N 0.522 120.927 120.400 0.009 0.000 2.178 208 D HA -0.171 4.470 4.640 0.000 0.000 0.201 208 D C 0.578 176.895 176.300 0.029 0.000 0.980 208 D CA 1.403 55.410 54.000 0.010 0.000 0.842 208 D CB 0.258 41.060 40.800 0.004 0.000 0.948 208 D HN 0.496 nan 8.370 nan 0.000 0.472 209 D N -1.448 118.978 120.400 0.043 0.000 2.424 209 D HA 0.026 4.666 4.640 0.000 0.000 0.220 209 D C -0.403 175.956 176.300 0.099 0.000 1.150 209 D CA -0.156 53.879 54.000 0.059 0.000 0.831 209 D CB -0.459 40.367 40.800 0.044 0.000 0.981 209 D HN -0.121 nan 8.370 nan 0.000 0.500 210 T N 1.235 115.856 114.554 0.113 0.000 2.817 210 T HA 0.227 4.577 4.350 0.000 0.000 0.293 210 T C -0.449 174.380 174.700 0.216 0.000 0.964 210 T CA -0.518 61.687 62.100 0.176 0.000 1.085 210 T CB 0.538 69.525 68.868 0.198 0.000 0.921 210 T HN 0.095 nan 8.240 nan 0.000 0.502 211 F N 4.810 124.821 119.950 0.102 0.000 2.427 211 F HA 0.479 5.007 4.527 0.000 0.000 0.352 211 F C -0.573 175.302 175.800 0.126 0.000 1.100 211 F CA -1.135 56.915 58.000 0.084 0.000 1.191 211 F CB 0.475 39.514 39.000 0.064 0.000 1.128 211 F HN 0.239 nan 8.300 nan 0.000 0.533 212 V N 8.069 127.583 119.914 -0.668 0.000 2.349 212 V HA 0.318 4.438 4.120 0.000 0.000 0.284 212 V C -2.341 173.259 176.094 -0.822 0.000 1.014 212 V CA -1.949 60.009 62.300 -0.570 0.000 0.826 212 V CB 1.201 32.862 31.823 -0.269 0.000 1.009 212 V HN 0.655 nan 8.190 nan 0.000 0.431 213 P HA 0.254 nan 4.420 nan 0.000 0.267 213 P C 0.427 177.642 177.300 -0.141 0.000 1.205 213 P CA 0.243 63.101 63.100 -0.403 0.000 0.765 213 P CB 0.965 32.568 31.700 -0.161 0.000 0.828 214 L N 2.088 123.296 121.223 -0.024 0.000 2.433 214 L HA 0.315 4.655 4.340 0.000 0.000 0.200 214 L C 1.111 178.109 176.870 0.215 0.000 1.059 214 L CA 0.656 55.563 54.840 0.112 0.000 0.835 214 L CB -0.047 42.050 42.059 0.064 0.000 1.076 214 L HN 0.324 nan 8.230 nan 0.000 0.481 215 K N -0.853 119.622 120.400 0.125 0.000 2.548 215 K HA 0.439 4.760 4.320 0.000 0.000 0.282 215 K C -1.458 175.156 176.600 0.025 0.000 1.006 215 K CA -0.523 55.813 56.287 0.083 0.000 0.892 215 K CB 2.442 34.991 32.500 0.082 0.000 1.499 215 K HN -0.260 nan 8.250 nan 0.000 0.433 216 T N 1.417 115.922 114.554 -0.082 0.000 2.824 216 T HA 0.511 4.862 4.350 0.000 0.000 0.282 216 T C -1.134 173.307 174.700 -0.432 0.000 0.993 216 T CA -0.715 61.193 62.100 -0.320 0.000 0.967 216 T CB 1.247 69.744 68.868 -0.618 0.000 0.960 216 T HN 0.431 nan 8.240 nan 0.000 0.441 217 V N 1.162 120.929 119.914 -0.246 0.000 2.876 217 V HA 0.691 4.811 4.120 0.000 0.000 0.312 217 V C 0.963 177.091 176.094 0.056 0.000 1.085 217 V CA -1.109 61.186 62.300 -0.008 0.000 0.945 217 V CB 2.084 33.971 31.823 0.107 0.000 1.017 217 V HN 0.587 nan 8.190 nan 0.000 0.428 218 K N 2.738 123.238 120.400 0.167 0.000 2.025 218 K HA 0.079 4.399 4.320 0.000 0.000 0.207 218 K C 0.799 177.504 176.600 0.176 0.000 1.049 218 K CA 1.769 58.087 56.287 0.052 0.000 0.933 218 K CB -0.080 32.325 32.500 -0.159 0.000 0.714 218 K HN 0.845 nan 8.250 nan 0.000 0.438 222 E N 0.856 121.009 120.200 -0.078 0.000 3.187 222 E HA 0.078 4.428 4.350 0.000 0.000 0.297 222 E C -0.366 176.038 176.600 -0.326 0.000 1.515 222 E CA 0.296 56.587 56.400 -0.182 0.000 1.641 222 E CB -0.702 28.869 29.700 -0.215 0.000 1.314 222 E HN 0.491 nan 8.360 nan 0.000 0.462 223 Y N -1.139 119.173 120.300 0.019 0.000 2.585 223 Y HA 0.254 4.805 4.550 0.000 0.000 0.272 223 Y C 1.312 177.239 175.900 0.045 0.000 1.119 223 Y CA -0.260 57.853 58.100 0.022 0.000 1.255 223 Y CB 0.448 38.916 38.460 0.014 0.000 1.284 223 Y HN 0.236 nan 8.280 nan 0.000 0.499 224 L N -1.404 119.947 121.223 0.213 0.000 2.575 224 L HA 0.207 4.547 4.340 0.000 0.000 0.228 224 L C 2.113 179.084 176.870 0.169 0.000 1.075 224 L CA 0.851 55.811 54.840 0.199 0.000 0.867 224 L CB -0.070 42.086 42.059 0.162 0.000 1.097 224 L HN 0.075 nan 8.230 nan 0.000 0.485 225 S N -0.875 114.874 115.700 0.082 0.000 2.453 225 S HA -0.122 4.348 4.470 0.000 0.000 0.231 225 S C 1.399 176.001 174.600 0.002 0.000 1.005 225 S CA 1.477 59.685 58.200 0.014 0.000 0.949 225 S CB -0.104 63.073 63.200 -0.039 0.000 0.774 225 S HN 0.481 nan 8.310 nan 0.000 0.510 226 D N 0.363 120.775 120.400 0.019 0.000 2.110 226 D HA 0.057 4.697 4.640 0.000 0.000 0.202 226 D C 1.408 177.716 176.300 0.014 0.000 0.975 226 D CA 0.907 54.904 54.000 -0.006 0.000 0.839 226 D CB -0.461 40.332 40.800 -0.013 0.000 0.996 226 D HN 0.443 nan 8.370 nan 0.000 0.464 227 F N 1.664 121.574 119.950 -0.067 0.000 2.202 227 F HA -0.161 4.366 4.527 0.000 0.000 0.301 227 F C 2.027 177.794 175.800 -0.055 0.000 1.082 227 F CA 1.282 59.222 58.000 -0.099 0.000 1.313 227 F CB -0.312 38.661 39.000 -0.046 0.000 1.024 227 F HN -0.055 nan 8.300 nan 0.000 0.495 228 A N -0.060 122.746 122.820 -0.023 0.000 1.978 228 A HA -0.249 4.071 4.320 0.000 0.000 0.220 228 A C 2.316 179.819 177.584 -0.135 0.000 1.170 228 A CA 1.952 53.944 52.037 -0.075 0.000 0.636 228 A CB -0.726 18.280 19.000 0.011 0.000 0.810 228 A HN 0.518 nan 8.150 nan 0.000 0.448 229 K N -0.337 119.981 120.400 -0.136 0.000 2.284 229 K HA 0.066 4.387 4.320 0.000 0.000 0.198 229 K C 1.093 177.536 176.600 -0.262 0.000 1.048 229 K CA 0.411 56.619 56.287 -0.131 0.000 0.987 229 K CB 0.005 32.459 32.500 -0.077 0.000 0.800 229 K HN 0.344 nan 8.250 nan 0.000 0.486 230 K N -0.243 119.955 120.400 -0.338 0.000 2.551 230 K HA -0.013 4.307 4.320 0.000 0.000 0.192 230 K C 0.309 176.550 176.600 -0.598 0.000 1.027 230 K CA 0.563 56.580 56.287 -0.450 0.000 1.059 230 K CB 0.184 32.432 32.500 -0.420 0.000 0.831 230 K HN 0.224 nan 8.250 nan 0.000 0.508 231 F N -1.024 118.596 119.950 -0.550 0.000 3.087 231 F HA 0.069 4.596 4.527 0.000 0.000 0.371 231 F C -0.167 175.437 175.800 -0.326 0.000 1.144 231 F CA -0.582 57.136 58.000 -0.470 0.000 1.030 231 F CB 0.732 39.422 39.000 -0.515 0.000 1.366 231 F HN 0.166 nan 8.300 nan 0.000 0.522 232 H N 0.117 119.209 119.070 0.037 0.000 3.022 232 H HA -0.126 4.430 4.556 0.000 0.000 0.258 232 H C 0.345 175.679 175.328 0.010 0.000 1.212 232 H CA 0.519 56.576 56.048 0.014 0.000 1.126 232 H CB -2.003 27.776 29.762 0.030 0.000 1.267 232 H HN 0.240 nan 8.280 nan 0.000 0.345 233 L N 0.951 122.207 121.223 0.056 0.000 2.482 233 L HA 0.127 4.467 4.340 0.000 0.000 0.273 233 L C 1.136 178.057 176.870 0.085 0.000 1.228 233 L CA 0.960 55.840 54.840 0.066 0.000 0.827 233 L CB 0.408 42.482 42.059 0.025 0.000 1.099 233 L HN 0.066 nan 8.230 nan 0.000 0.494 234 T N 0.110 114.750 114.554 0.143 0.000 2.855 234 T HA 0.470 4.820 4.350 0.000 0.000 0.281 234 T C 0.005 174.731 174.700 0.044 0.000 1.007 234 T CA -0.621 61.518 62.100 0.065 0.000 1.009 234 T CB 1.709 70.598 68.868 0.035 0.000 0.983 234 T HN 0.758 nan 8.240 nan 0.000 0.455 235 T N 0.481 114.980 114.554 -0.092 0.000 2.945 235 T HA 0.739 5.089 4.350 0.000 0.000 0.286 235 T C -0.555 174.019 174.700 -0.210 0.000 1.025 235 T CA -0.976 61.084 62.100 -0.067 0.000 1.039 235 T CB 1.384 70.213 68.868 -0.064 0.000 1.068 235 T HN 0.513 nan 8.240 nan 0.000 0.497 236 N N 0.210 118.878 118.700 -0.053 0.000 2.455 236 N HA 0.187 4.927 4.740 0.000 0.000 0.285 236 N C -1.298 174.281 175.510 0.114 0.000 1.080 236 N CA -0.534 52.470 53.050 -0.077 0.000 0.932 236 N CB 2.144 40.491 38.487 -0.234 0.000 1.610 236 N HN 0.886 nan 8.380 nan 0.000 0.493 237 E N 2.111 122.374 120.200 0.105 0.000 2.384 237 E HA 0.289 4.639 4.350 0.000 0.000 0.266 237 E C -1.042 175.537 176.600 -0.034 0.000 1.012 237 E CA 0.319 56.742 56.400 0.037 0.000 0.901 237 E CB 0.650 30.375 29.700 0.041 0.000 0.967 237 E HN 0.507 nan 8.360 nan 0.000 0.435 238 T N 3.009 117.495 114.554 -0.115 0.000 2.885 238 T HA 0.177 4.527 4.350 0.000 0.000 0.322 238 T C -1.343 173.300 174.700 -0.094 0.000 1.387 238 T CA -0.710 61.352 62.100 -0.064 0.000 1.041 238 T CB 1.242 70.100 68.868 -0.016 0.000 1.287 238 T HN 0.543 nan 8.240 nan 0.000 0.491 239 E N 1.329 121.501 120.200 -0.046 0.000 2.366 239 E HA 0.557 4.907 4.350 0.000 0.000 0.266 239 E C -0.663 175.934 176.600 -0.005 0.000 1.051 239 E CA -0.374 56.003 56.400 -0.039 0.000 0.884 239 E CB 1.388 31.075 29.700 -0.021 0.000 1.006 239 E HN 0.458 nan 8.360 nan 0.000 0.417 240 S N 1.183 116.885 115.700 0.005 0.000 2.552 240 S HA 0.319 4.789 4.470 0.000 0.000 0.272 240 S C -1.286 173.349 174.600 0.059 0.000 1.150 240 S CA -0.949 57.300 58.200 0.081 0.000 0.849 240 S CB 1.197 64.491 63.200 0.157 0.000 1.113 240 S HN 0.449 nan 8.310 nan 0.000 0.458 241 R N 2.386 122.938 120.500 0.087 0.000 2.537 241 R HA 0.286 4.626 4.340 0.000 0.000 0.281 241 R C -0.359 175.912 176.300 -0.048 0.000 0.988 241 R CA 0.693 56.776 56.100 -0.029 0.000 1.077 241 R CB -0.466 29.843 30.300 0.016 0.000 0.932 241 R HN 0.645 nan 8.270 nan 0.000 0.409 242 N N 2.415 120.961 118.700 -0.257 0.000 2.240 242 N HA 0.309 5.049 4.740 0.000 0.000 0.302 242 N C -1.888 173.366 175.510 -0.426 0.000 1.106 242 N CA -0.587 52.382 53.050 -0.134 0.000 0.778 242 N CB 0.878 39.341 38.487 -0.039 0.000 1.431 242 N HN 0.479 nan 8.380 nan 0.000 0.479 243 Y N 2.617 123.028 120.300 0.185 0.000 2.646 243 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 243 Y C -1.766 174.164 175.900 0.050 0.000 1.004 243 Y CA -1.667 56.459 58.100 0.045 0.000 1.301 243 Y CB 1.900 40.305 38.460 -0.093 0.000 1.093 243 Y HN 0.610 nan 8.280 nan 0.000 0.530 244 P HA -0.227 nan 4.420 nan 0.000 0.218 244 P C 1.026 178.368 177.300 0.069 0.000 1.152 244 P CA 1.638 64.789 63.100 0.085 0.000 0.857 244 P CB 0.327 32.054 31.700 0.044 0.000 0.787 245 L N -2.291 118.960 121.223 0.048 0.000 2.611 245 L HA 0.042 4.382 4.340 0.000 0.000 0.229 245 L C 0.997 177.831 176.870 -0.061 0.000 1.137 245 L CA 0.069 54.904 54.840 -0.009 0.000 0.901 245 L CB -0.513 41.520 42.059 -0.043 0.000 1.098 245 L HN -0.006 nan 8.230 nan 0.000 0.456 246 E N 0.653 120.848 120.200 -0.008 0.000 3.374 246 E HA -0.381 3.969 4.350 0.000 0.000 0.375 246 E C 1.193 177.650 176.600 -0.238 0.000 1.535 246 E CA 1.849 58.216 56.400 -0.055 0.000 1.664 246 E CB -0.711 28.997 29.700 0.014 0.000 1.707 246 E HN 0.288 nan 8.360 nan 0.000 0.469 247 K N 1.033 121.270 120.400 -0.272 0.000 2.360 247 K HA 0.047 4.367 4.320 0.000 0.000 0.201 247 K C 1.954 178.105 176.600 -0.747 0.000 1.046 247 K CA 1.050 57.085 56.287 -0.420 0.000 0.945 247 K CB -0.138 32.234 32.500 -0.214 0.000 0.750 247 K HN 0.434 nan 8.250 nan 0.000 0.464 248 A N 1.131 123.408 122.820 -0.905 0.000 2.121 248 A HA -0.094 4.226 4.320 0.000 0.000 0.218 248 A C 1.867 179.205 177.584 -0.410 0.000 1.154 248 A CA 1.666 53.107 52.037 -0.993 0.000 0.679 248 A CB -0.397 18.251 19.000 -0.586 0.000 0.795 248 A HN 0.390 nan 8.150 nan 0.000 0.458 249 T N -4.805 109.560 114.554 -0.315 0.000 3.145 249 T HA 0.218 4.568 4.350 0.000 0.000 0.281 249 T C 1.320 175.878 174.700 -0.238 0.000 1.003 249 T CA 0.623 62.606 62.100 -0.194 0.000 0.901 249 T CB 0.146 68.933 68.868 -0.134 0.000 1.112 249 T HN 0.133 nan 8.240 nan 0.000 0.535 250 S N 1.829 117.308 115.700 -0.369 0.000 2.365 250 S HA -0.187 4.283 4.470 0.000 0.000 0.225 250 S C 1.790 176.113 174.600 -0.462 0.000 1.039 250 S CA 1.414 59.268 58.200 -0.577 0.000 1.033 250 S CB -0.513 62.141 63.200 -0.911 0.000 0.887 250 S HN 0.680 nan 8.310 nan 0.000 0.447 251 H N 0.234 119.198 119.070 -0.178 0.000 2.395 251 H HA 0.142 4.698 4.556 0.000 0.000 0.299 251 H C 2.258 177.650 175.328 0.106 0.000 1.070 251 H CA 0.785 56.820 56.048 -0.022 0.000 1.356 251 H CB -0.277 29.500 29.762 0.025 0.000 1.401 251 H HN 0.252 nan 8.280 nan 0.000 0.524 252 L N 0.738 122.135 121.223 0.292 0.000 2.044 252 L HA -0.113 4.227 4.340 0.000 0.000 0.205 252 L C 2.238 179.170 176.870 0.102 0.000 1.075 252 L CA 1.014 56.005 54.840 0.251 0.000 0.747 252 L CB -0.232 41.867 42.059 0.067 0.000 0.903 252 L HN 0.200 nan 8.230 nan 0.000 0.435 253 L N -0.864 120.349 121.223 -0.017 0.000 2.131 253 L HA 0.096 4.437 4.340 0.000 0.000 0.206 253 L C 1.473 178.285 176.870 -0.096 0.000 1.087 253 L CA 0.701 55.516 54.840 -0.042 0.000 0.767 253 L CB -0.815 41.182 42.059 -0.105 0.000 0.917 253 L HN 0.535 nan 8.230 nan 0.000 0.441 254 G N -0.482 108.197 108.800 -0.203 0.000 2.512 254 G HA2 -0.285 3.675 3.960 0.000 0.000 0.240 254 G HA3 -0.285 3.675 3.960 0.000 0.000 0.240 254 G C -0.757 174.002 174.900 -0.234 0.000 1.246 254 G CA 0.024 45.004 45.100 -0.201 0.000 0.919 254 G HN 0.399 nan 8.290 nan 0.000 0.577 255 Y N -2.812 117.384 120.300 -0.174 0.000 2.713 255 Y HA 0.721 5.272 4.550 0.001 0.000 0.335 255 Y C -0.075 175.874 175.900 0.082 0.000 1.222 255 Y CA -0.858 57.197 58.100 -0.075 0.000 1.061 255 Y CB 0.831 39.194 38.460 -0.162 0.000 1.314 255 Y HN 1.660 nan 8.280 nan 0.000 0.453 256 V N -0.412 119.685 119.914 0.305 0.000 2.769 256 V HA 1.114 5.235 4.120 0.000 0.000 0.312 256 V C -0.110 176.144 176.094 0.266 0.000 1.058 256 V CA -0.095 62.321 62.300 0.193 0.000 0.952 256 V CB 1.108 33.048 31.823 0.194 0.000 1.019 256 V HN 1.623 nan 8.190 nan 0.000 0.445 257 G N 1.394 110.305 108.800 0.185 0.000 2.660 257 G HA2 0.700 4.660 3.960 0.000 0.000 0.290 257 G HA3 0.700 4.660 3.960 0.000 0.000 0.290 257 G C -3.380 171.595 174.900 0.125 0.000 1.432 257 G CA -1.220 43.997 45.100 0.195 0.000 0.807 257 G HN 0.728 nan 8.290 nan 0.000 0.485 258 P HA 0.203 nan 4.420 nan 0.000 0.271 258 P C 0.271 177.588 177.300 0.029 0.000 1.226 258 P CA -0.062 63.081 63.100 0.071 0.000 0.765 258 P CB 1.419 33.165 31.700 0.077 0.000 0.835 259 I N 3.763 124.323 120.570 -0.016 0.000 2.993 259 I HA -0.016 4.155 4.170 0.000 0.000 0.286 259 I C 0.406 176.494 176.117 -0.048 0.000 1.215 259 I CA 0.187 61.434 61.300 -0.088 0.000 1.393 259 I CB 0.462 38.349 38.000 -0.189 0.000 1.371 259 I HN 0.486 nan 8.210 nan 0.000 0.602 260 N N 1.939 120.607 118.700 -0.053 0.000 2.469 260 N HA 0.289 5.029 4.740 0.000 0.000 0.286 260 N C 0.224 175.721 175.510 -0.021 0.000 1.275 260 N CA -0.223 52.815 53.050 -0.020 0.000 0.790 260 N CB 1.306 39.792 38.487 -0.002 0.000 1.446 260 N HN 0.519 nan 8.380 nan 0.000 0.501 261 S N -0.648 115.050 115.700 -0.004 0.000 2.370 261 S HA -0.285 4.185 4.470 0.000 0.000 0.226 261 S C 1.490 176.095 174.600 0.009 0.000 1.033 261 S CA 1.500 59.701 58.200 0.002 0.000 1.011 261 S CB -0.686 62.519 63.200 0.007 0.000 0.852 261 S HN 0.728 nan 8.310 nan 0.000 0.457 262 E N 1.547 121.754 120.200 0.012 0.000 2.058 262 E HA -0.184 4.166 4.350 0.000 0.000 0.194 262 E C 2.155 178.777 176.600 0.036 0.000 0.997 262 E CA 1.764 58.176 56.400 0.019 0.000 0.801 262 E CB -0.220 29.490 29.700 0.017 0.000 0.746 262 E HN 0.763 nan 8.360 nan 0.000 0.450 263 E N 0.186 120.411 120.200 0.042 0.000 2.031 263 E HA -0.195 4.155 4.350 0.000 0.000 0.193 263 E C 2.276 178.954 176.600 0.131 0.000 0.994 263 E CA 1.081 57.547 56.400 0.110 0.000 0.800 263 E CB -0.277 29.459 29.700 0.061 0.000 0.752 263 E HN 0.293 nan 8.360 nan 0.000 0.447 264 L N 1.159 122.389 121.223 0.011 0.000 2.369 264 L HA -0.276 4.064 4.340 0.000 0.000 0.220 264 L C 2.249 179.161 176.870 0.069 0.000 1.119 264 L CA 0.907 55.755 54.840 0.013 0.000 0.780 264 L CB -0.388 41.667 42.059 -0.006 0.000 0.906 264 L HN 0.072 nan 8.230 nan 0.000 0.442 265 K N -0.102 120.339 120.400 0.067 0.000 2.004 265 K HA -0.034 4.286 4.320 0.000 0.000 0.217 265 K C 0.267 176.907 176.600 0.068 0.000 1.026 265 K CA 0.324 56.642 56.287 0.052 0.000 0.979 265 K CB -0.105 32.414 32.500 0.032 0.000 0.818 265 K HN -0.068 nan 8.250 nan 0.000 0.447 266 Q N 0.614 120.440 119.800 0.043 0.000 3.212 266 Q HA -0.227 4.113 4.340 0.000 0.000 0.037 266 Q C 0.346 176.327 176.000 -0.032 0.000 1.698 266 Q CA 0.711 56.504 55.803 -0.017 0.000 0.249 266 Q CB -0.009 28.696 28.738 -0.055 0.000 0.592 266 Q HN 0.410 nan 8.270 nan 0.000 0.325 267 K N 2.305 122.664 120.400 -0.067 0.000 2.211 267 K HA -0.121 4.199 4.320 0.000 0.000 0.204 267 K C 0.381 176.944 176.600 -0.062 0.000 1.047 267 K CA 1.294 57.550 56.287 -0.052 0.000 0.935 267 K CB 0.260 32.725 32.500 -0.060 0.000 0.728 267 K HN 0.498 nan 8.250 nan 0.000 0.452 268 E N -0.635 119.473 120.200 -0.152 0.000 2.916 268 E HA 0.179 4.530 4.350 0.000 0.000 0.217 268 E C -0.657 175.777 176.600 -0.277 0.000 1.100 268 E CA -0.106 56.189 56.400 -0.176 0.000 0.891 268 E CB 0.457 30.013 29.700 -0.240 0.000 1.311 268 E HN 0.216 nan 8.360 nan 0.000 0.421 269 Y N -0.028 120.240 120.300 -0.052 0.000 3.073 269 Y HA 0.027 4.577 4.550 0.000 0.000 0.324 269 Y C 0.001 175.971 175.900 0.117 0.000 0.936 269 Y CA -0.556 57.462 58.100 -0.135 0.000 1.139 269 Y CB 0.834 39.129 38.460 -0.276 0.000 1.418 269 Y HN 0.012 nan 8.280 nan 0.000 0.560 270 K N 1.522 122.076 120.400 0.257 0.000 2.351 270 K HA 0.310 4.631 4.320 0.000 0.000 0.287 270 K C 0.839 177.564 176.600 0.208 0.000 1.068 270 K CA 1.179 57.576 56.287 0.184 0.000 0.998 270 K CB 0.574 33.139 32.500 0.109 0.000 0.968 270 K HN 0.540 nan 8.250 nan 0.000 0.464 271 G N 2.707 111.619 108.800 0.187 0.000 2.797 271 G HA2 -0.219 3.741 3.960 0.000 0.000 0.195 271 G HA3 -0.219 3.741 3.960 0.000 0.000 0.195 271 G C -0.556 174.391 174.900 0.079 0.000 1.026 271 G CA -0.738 44.426 45.100 0.107 0.000 0.759 271 G HN 0.460 nan 8.290 nan 0.000 0.475 272 Y N 2.433 122.731 120.300 -0.005 0.000 2.610 272 Y HA 0.502 5.052 4.550 -0.000 0.000 0.332 272 Y C 1.352 177.212 175.900 -0.065 0.000 1.201 272 Y CA 0.318 58.382 58.100 -0.061 0.000 1.465 272 Y CB 0.576 38.941 38.460 -0.159 0.000 1.283 272 Y HN 0.146 nan 8.280 nan 0.000 0.563 273 K N 1.420 121.839 120.400 0.031 0.000 2.614 273 K HA 0.032 4.352 4.320 0.000 0.000 0.275 273 K C 0.566 177.177 176.600 0.017 0.000 1.055 273 K CA 0.439 56.732 56.287 0.010 0.000 0.961 273 K CB 0.094 32.581 32.500 -0.022 0.000 1.220 273 K HN 0.695 nan 8.250 nan 0.000 0.491 274 D N -1.121 119.281 120.400 0.003 0.000 2.535 274 D HA 0.020 4.660 4.640 0.000 0.000 0.229 274 D C -0.265 176.037 176.300 0.003 0.000 1.238 274 D CA -0.120 53.880 54.000 -0.000 0.000 0.824 274 D CB 0.078 40.879 40.800 0.003 0.000 1.045 274 D HN 0.495 nan 8.370 nan 0.000 0.500 275 D N -0.381 120.018 120.400 -0.000 0.000 2.500 275 D HA 0.189 4.829 4.640 0.000 0.000 0.218 275 D C 0.620 176.921 176.300 0.001 0.000 1.140 275 D CA -0.336 53.667 54.000 0.005 0.000 0.830 275 D CB -0.286 40.514 40.800 -0.000 0.000 1.055 275 D HN 0.167 nan 8.370 nan 0.000 0.512 276 A N 1.126 123.942 122.820 -0.008 0.000 2.462 276 A HA 0.475 4.795 4.320 0.000 0.000 0.243 276 A C 0.517 178.123 177.584 0.036 0.000 1.076 276 A CA -0.277 51.755 52.037 -0.007 0.000 0.773 276 A CB 0.533 19.546 19.000 0.022 0.000 1.010 276 A HN 0.398 nan 8.150 nan 0.000 0.493 277 V N 2.002 121.958 119.914 0.069 0.000 2.427 277 V HA 0.773 4.893 4.120 0.000 0.000 0.286 277 V C -0.055 176.117 176.094 0.130 0.000 1.034 277 V CA -0.613 61.752 62.300 0.108 0.000 0.893 277 V CB 0.399 32.316 31.823 0.156 0.000 0.982 277 V HN 0.882 nan 8.190 nan 0.000 0.452 278 I N 1.656 122.283 120.570 0.095 0.000 3.170 278 I HA 0.944 5.114 4.170 0.000 0.000 0.312 278 I C 0.565 176.730 176.117 0.080 0.000 1.085 278 I CA -1.052 60.312 61.300 0.107 0.000 0.999 278 I CB 2.031 40.030 38.000 -0.001 0.000 1.233 278 I HN 0.760 nan 8.210 nan 0.000 0.467 279 G N 1.750 110.599 108.800 0.082 0.000 2.364 279 G HA2 0.223 4.183 3.960 0.000 0.000 0.267 279 G HA3 0.223 4.183 3.960 0.000 0.000 0.267 279 G C 0.287 175.131 174.900 -0.092 0.000 1.233 279 G CA -0.450 44.650 45.100 0.000 0.000 0.885 279 G HN 0.658 nan 8.290 nan 0.000 0.490 280 K N 1.193 121.416 120.400 -0.295 0.000 2.284 280 K HA 0.158 4.479 4.320 0.000 0.000 0.198 280 K C 0.882 177.228 176.600 -0.424 0.000 1.048 280 K CA 0.897 56.949 56.287 -0.391 0.000 0.987 280 K CB 0.400 32.514 32.500 -0.645 0.000 0.800 280 K HN 0.537 nan 8.250 nan 0.000 0.486 281 K N -1.806 118.293 120.400 -0.502 0.000 2.556 281 K HA 0.402 4.722 4.320 0.000 0.000 0.289 281 K C -0.181 176.309 176.600 -0.184 0.000 1.040 281 K CA -0.254 55.856 56.287 -0.294 0.000 0.894 281 K CB 1.713 34.054 32.500 -0.265 0.000 1.547 281 K HN 0.098 nan 8.250 nan 0.000 0.417 282 G N 0.599 109.353 108.800 -0.077 0.000 2.578 282 G HA2 -0.326 3.635 3.960 0.000 0.000 0.284 282 G HA3 -0.326 3.635 3.960 0.000 0.000 0.284 282 G C 0.662 175.595 174.900 0.055 0.000 1.283 282 G CA 0.390 45.507 45.100 0.028 0.000 0.944 282 G HN 0.470 nan 8.290 nan 0.000 0.558 283 L N 0.347 121.648 121.223 0.131 0.000 2.131 283 L HA -0.065 4.275 4.340 0.000 0.000 0.210 283 L C 2.960 179.920 176.870 0.151 0.000 1.092 283 L CA 1.819 56.774 54.840 0.192 0.000 0.759 283 L CB -0.438 41.755 42.059 0.223 0.000 0.903 283 L HN 0.592 nan 8.230 nan 0.000 0.435 284 E N 0.214 120.473 120.200 0.097 0.000 2.160 284 E HA -0.271 4.079 4.350 0.000 0.000 0.195 284 E C 2.019 178.657 176.600 0.063 0.000 0.991 284 E CA 1.273 57.732 56.400 0.097 0.000 0.810 284 E CB -0.012 29.738 29.700 0.083 0.000 0.742 284 E HN 0.480 nan 8.360 nan 0.000 0.466 285 K N 0.386 120.782 120.400 -0.006 0.000 2.099 285 K HA -0.054 4.266 4.320 0.000 0.000 0.203 285 K C 2.259 178.817 176.600 -0.071 0.000 1.047 285 K CA 0.144 56.411 56.287 -0.033 0.000 0.963 285 K CB -0.079 32.364 32.500 -0.095 0.000 0.759 285 K HN -0.027 nan 8.250 nan 0.000 0.451 286 L N 0.899 122.043 121.223 -0.132 0.000 2.043 286 L HA -0.190 4.151 4.340 0.000 0.000 0.212 286 L C 0.839 177.415 176.870 -0.490 0.000 1.075 286 L CA 1.888 56.526 54.840 -0.338 0.000 0.752 286 L CB -0.326 41.507 42.059 -0.377 0.000 0.891 286 L HN 0.275 nan 8.230 nan 0.000 0.432 287 Y N -1.472 118.850 120.300 0.036 0.000 2.734 287 Y HA 0.131 4.681 4.550 -0.000 0.000 0.278 287 Y C 1.497 177.443 175.900 0.078 0.000 1.108 287 Y CA -0.149 57.981 58.100 0.051 0.000 1.211 287 Y CB 0.050 38.540 38.460 0.049 0.000 1.182 287 Y HN 0.221 nan 8.280 nan 0.000 0.547 288 D N 1.153 121.658 120.400 0.174 0.000 2.106 288 D HA -0.257 4.383 4.640 0.000 0.000 0.191 288 D C 2.253 178.694 176.300 0.236 0.000 0.997 288 D CA 1.855 55.982 54.000 0.211 0.000 0.834 288 D CB 0.257 41.203 40.800 0.242 0.000 0.956 288 D HN 0.251 nan 8.370 nan 0.000 0.448 289 K N 0.399 120.949 120.400 0.251 0.000 2.015 289 K HA -0.308 4.012 4.320 0.000 0.000 0.216 289 K C 2.161 178.840 176.600 0.131 0.000 1.052 289 K CA 1.892 58.300 56.287 0.201 0.000 0.937 289 K CB -0.231 32.381 32.500 0.187 0.000 0.719 289 K HN 0.030 nan 8.250 nan 0.000 0.446 290 K N 0.399 120.888 120.400 0.148 0.000 2.211 290 K HA -0.116 4.204 4.320 0.000 0.000 0.204 290 K C 1.903 178.556 176.600 0.089 0.000 1.047 290 K CA 1.244 57.596 56.287 0.108 0.000 0.935 290 K CB 0.025 32.594 32.500 0.116 0.000 0.728 290 K HN 0.225 nan 8.250 nan 0.000 0.452 291 L N 0.571 121.865 121.223 0.118 0.000 2.446 291 L HA 0.026 4.366 4.340 0.000 0.000 0.219 291 L C 0.908 177.849 176.870 0.118 0.000 1.116 291 L CA -0.166 54.733 54.840 0.099 0.000 0.844 291 L CB -0.049 42.079 42.059 0.114 0.000 0.970 291 L HN 0.157 nan 8.230 nan 0.000 0.457 292 Q N 0.988 120.868 119.800 0.135 0.000 2.479 292 Q HA 0.049 4.389 4.340 0.000 0.000 0.267 292 Q C -0.500 175.605 176.000 0.177 0.000 1.071 292 Q CA 0.676 56.571 55.803 0.153 0.000 0.935 292 Q CB 0.687 29.425 28.738 -0.000 0.000 1.295 292 Q HN 0.472 nan 8.270 nan 0.000 0.476 293 H N -2.428 116.622 119.070 -0.032 0.000 2.961 293 H HA 0.682 5.238 4.556 0.000 0.000 0.371 293 H C -1.267 174.037 175.328 -0.041 0.000 1.190 293 H CA -1.009 55.021 56.048 -0.030 0.000 1.138 293 H CB 1.720 31.476 29.762 -0.011 0.000 1.816 293 H HN 0.476 nan 8.280 nan 0.000 0.551 294 E N 1.488 121.631 120.200 -0.094 0.000 2.224 294 E HA 0.181 4.531 4.350 0.000 0.000 0.265 294 E C -1.122 175.443 176.600 -0.058 0.000 0.878 294 E CA -0.947 55.373 56.400 -0.134 0.000 0.759 294 E CB 1.330 30.974 29.700 -0.093 0.000 1.164 294 E HN 0.557 nan 8.360 nan 0.000 0.414 295 D N 2.114 122.480 120.400 -0.057 0.000 2.382 295 D HA 0.282 4.922 4.640 0.000 0.000 0.240 295 D C 0.047 176.364 176.300 0.028 0.000 1.146 295 D CA 0.483 54.491 54.000 0.015 0.000 0.897 295 D CB 1.325 42.143 40.800 0.030 0.000 1.197 295 D HN 0.497 nan 8.370 nan 0.000 0.432 296 G N -0.018 108.802 108.800 0.033 0.000 2.667 296 G HA2 0.636 4.596 3.960 0.000 0.000 0.310 296 G HA3 0.636 4.596 3.960 0.000 0.000 0.310 296 G C -1.421 173.536 174.900 0.096 0.000 1.259 296 G CA -0.574 44.519 45.100 -0.011 0.000 1.019 296 G HN 0.482 nan 8.290 nan 0.000 0.496 297 Y N -1.979 118.344 120.300 0.037 0.000 2.670 297 Y HA 0.858 5.408 4.550 0.000 0.000 0.334 297 Y C -0.793 175.126 175.900 0.033 0.000 1.185 297 Y CA -1.870 56.258 58.100 0.045 0.000 1.053 297 Y CB 1.519 40.035 38.460 0.093 0.000 1.298 297 Y HN 0.737 nan 8.280 nan 0.000 0.459 298 R N 1.219 121.930 120.500 0.352 0.000 2.643 298 R HA 0.762 5.102 4.340 0.000 0.000 0.269 298 R C -2.515 173.867 176.300 0.137 0.000 1.037 298 R CA -0.847 55.373 56.100 0.201 0.000 0.894 298 R CB 2.560 32.909 30.300 0.083 0.000 1.238 298 R HN 0.737 nan 8.270 nan 0.000 0.459 299 V N 2.957 122.924 119.914 0.089 0.000 2.487 299 V HA 0.566 4.686 4.120 0.000 0.000 0.298 299 V C -0.201 175.897 176.094 0.007 0.000 1.028 299 V CA -0.451 61.844 62.300 -0.009 0.000 0.860 299 V CB 1.704 33.493 31.823 -0.056 0.000 0.991 299 V HN 1.001 nan 8.190 nan 0.000 0.427 300 T N 2.051 116.603 114.554 -0.004 0.000 2.841 300 T HA 0.740 5.090 4.350 0.000 0.000 0.296 300 T C -0.826 173.838 174.700 -0.061 0.000 1.166 300 T CA -0.726 61.362 62.100 -0.020 0.000 1.007 300 T CB 1.912 70.761 68.868 -0.032 0.000 1.253 300 T HN 0.292 nan 8.240 nan 0.000 0.511 301 I N 1.690 122.224 120.570 -0.059 0.000 2.339 301 I HA 0.559 4.730 4.170 0.000 0.000 0.290 301 I C -0.846 175.164 176.117 -0.179 0.000 0.994 301 I CA -0.982 60.267 61.300 -0.086 0.000 1.191 301 I CB 1.649 39.661 38.000 0.021 0.000 1.343 301 I HN 0.413 nan 8.210 nan 0.000 0.458 302 V N 5.056 124.791 119.914 -0.299 0.000 2.680 302 V HA 0.285 4.405 4.120 0.000 0.000 0.309 302 V C -0.685 175.269 176.094 -0.233 0.000 1.052 302 V CA -0.898 61.198 62.300 -0.341 0.000 0.908 302 V CB 2.238 33.651 31.823 -0.683 0.000 1.001 302 V HN 0.605 nan 8.190 nan 0.000 0.431 303 D N 2.466 122.768 120.400 -0.164 0.000 2.382 303 D HA 0.263 4.903 4.640 0.000 0.000 0.245 303 D C -0.083 176.168 176.300 -0.081 0.000 1.120 303 D CA -0.056 53.877 54.000 -0.112 0.000 0.890 303 D CB 0.488 41.233 40.800 -0.091 0.000 1.201 303 D HN 0.456 nan 8.370 nan 0.000 0.433 307 N N 2.935 121.631 118.700 -0.006 0.000 2.698 307 N HA -0.128 4.613 4.740 0.000 0.000 0.258 307 N C -0.414 175.076 175.510 -0.033 0.000 0.978 307 N CA 1.590 54.639 53.050 -0.002 0.000 0.777 307 N CB -1.386 37.129 38.487 0.047 0.000 0.907 307 N HN 0.930 nan 8.380 nan 0.000 0.543 308 T N -2.112 112.404 114.554 -0.062 0.000 2.767 308 T HA 0.577 4.927 4.350 0.000 0.000 0.284 308 T C 0.686 175.322 174.700 -0.107 0.000 0.973 308 T CA -0.897 61.160 62.100 -0.071 0.000 0.996 308 T CB 1.364 70.191 68.868 -0.068 0.000 0.927 308 T HN 0.168 nan 8.240 nan 0.000 0.456 309 I N 2.780 123.291 120.570 -0.098 0.000 2.598 309 I HA 0.251 4.421 4.170 0.000 0.000 0.284 309 I C 1.381 177.405 176.117 -0.155 0.000 1.140 309 I CA -0.366 60.862 61.300 -0.119 0.000 1.420 309 I CB 0.814 38.767 38.000 -0.078 0.000 1.387 309 I HN 0.929 nan 8.210 nan 0.000 0.553 310 A N 6.244 128.939 122.820 -0.209 0.000 1.942 310 A HA 0.163 4.483 4.320 0.000 0.000 0.209 310 A C 0.660 177.899 177.584 -0.576 0.000 1.214 310 A CA 0.832 52.644 52.037 -0.375 0.000 0.686 310 A CB 0.214 18.991 19.000 -0.372 0.000 0.871 310 A HN 0.720 nan 8.150 nan 0.000 0.460 311 H N -1.516 117.511 119.070 -0.071 0.000 2.996 311 H HA 0.374 4.930 4.556 0.000 0.000 0.368 311 H C -1.415 173.880 175.328 -0.054 0.000 1.185 311 H CA -0.435 55.577 56.048 -0.059 0.000 1.160 311 H CB 1.302 31.026 29.762 -0.063 0.000 1.820 311 H HN -0.000 nan 8.280 nan 0.000 0.547 312 T N 3.605 118.218 114.554 0.098 0.000 2.801 312 T HA 0.252 4.602 4.350 0.000 0.000 0.306 312 T C 1.784 176.507 174.700 0.038 0.000 1.020 312 T CA -0.422 61.705 62.100 0.044 0.000 0.948 312 T CB 0.387 69.271 68.868 0.025 0.000 0.962 312 T HN 0.334 nan 8.240 nan 0.000 0.465 313 L N 3.210 124.449 121.223 0.026 0.000 2.049 313 L HA 0.323 4.663 4.340 0.000 0.000 0.203 313 L C 0.490 177.378 176.870 0.029 0.000 1.074 313 L CA 1.101 55.947 54.840 0.010 0.000 0.749 313 L CB -0.047 42.010 42.059 -0.004 0.000 0.907 313 L HN 0.501 nan 8.230 nan 0.000 0.439 314 I N -0.558 120.046 120.570 0.056 0.000 2.534 314 I HA 0.249 4.419 4.170 0.000 0.000 0.288 314 I C -0.691 175.472 176.117 0.078 0.000 1.077 314 I CA -0.373 60.980 61.300 0.088 0.000 1.051 314 I CB 2.562 40.671 38.000 0.181 0.000 1.234 314 I HN -0.005 nan 8.210 nan 0.000 0.425 315 E N 6.323 126.529 120.200 0.009 0.000 2.210 315 E HA 0.370 4.720 4.350 0.000 0.000 0.266 315 E C -1.107 175.386 176.600 -0.178 0.000 0.883 315 E CA -0.811 55.556 56.400 -0.055 0.000 0.761 315 E CB 1.695 31.373 29.700 -0.037 0.000 1.156 315 E HN 0.299 nan 8.360 nan 0.000 0.412 316 K N 4.852 125.040 120.400 -0.353 0.000 2.592 316 K HA 0.227 4.548 4.320 0.000 0.000 0.212 316 K C -0.962 175.461 176.600 -0.294 0.000 1.013 316 K CA -0.488 55.513 56.287 -0.478 0.000 1.034 316 K CB 0.620 32.418 32.500 -1.170 0.000 1.292 316 K HN 0.568 nan 8.250 nan 0.000 0.521 317 K N 2.452 122.754 120.400 -0.163 0.000 2.559 317 K HA -0.110 4.210 4.320 0.000 0.000 0.279 317 K C 0.575 177.125 176.600 -0.082 0.000 0.967 317 K CA 0.773 57.002 56.287 -0.096 0.000 1.000 317 K CB 0.483 32.944 32.500 -0.065 0.000 0.890 317 K HN 0.521 nan 8.250 nan 0.000 0.501 318 K N 1.374 121.748 120.400 -0.043 0.000 2.138 318 K HA 0.217 4.537 4.320 0.000 0.000 0.251 318 K C -0.438 176.157 176.600 -0.010 0.000 1.015 318 K CA -0.605 55.672 56.287 -0.016 0.000 0.917 318 K CB 0.754 33.261 32.500 0.011 0.000 1.021 318 K HN 0.141 nan 8.250 nan 0.000 0.485 319 K N 1.599 122.004 120.400 0.009 0.000 2.604 319 K HA 0.215 4.536 4.320 0.000 0.000 0.247 319 K C -1.621 175.014 176.600 0.058 0.000 0.956 319 K CA -0.380 55.916 56.287 0.014 0.000 0.896 319 K CB 1.026 33.522 32.500 -0.006 0.000 1.131 319 K HN 0.594 nan 8.250 nan 0.000 0.440 320 D N 2.190 122.617 120.400 0.044 0.000 2.302 320 D HA 0.255 4.895 4.640 0.000 0.000 0.248 320 D C 0.397 176.723 176.300 0.043 0.000 1.094 320 D CA 0.024 54.053 54.000 0.048 0.000 0.897 320 D CB 1.436 42.240 40.800 0.007 0.000 1.200 320 D HN 0.699 nan 8.370 nan 0.000 0.429 321 G N 1.435 110.262 108.800 0.044 0.000 2.636 321 G HA2 0.142 4.103 3.960 0.000 0.000 0.246 321 G HA3 0.142 4.103 3.960 0.000 0.000 0.246 321 G C 0.090 174.994 174.900 0.007 0.000 1.216 321 G CA -0.421 44.701 45.100 0.037 0.000 0.854 321 G HN 0.289 nan 8.290 nan 0.000 0.572 322 K N 0.628 121.035 120.400 0.013 0.000 2.098 322 K HA 0.210 4.530 4.320 0.000 0.000 0.258 322 K C -0.760 175.837 176.600 -0.006 0.000 0.973 322 K CA -0.682 55.605 56.287 -0.000 0.000 0.898 322 K CB 1.283 33.784 32.500 0.002 0.000 1.057 322 K HN 0.444 nan 8.250 nan 0.000 0.447 323 D N 1.892 122.281 120.400 -0.017 0.000 2.341 323 D HA 0.230 4.870 4.640 0.000 0.000 0.245 323 D C 0.065 176.346 176.300 -0.030 0.000 1.106 323 D CA 0.080 54.067 54.000 -0.023 0.000 0.905 323 D CB 0.993 41.777 40.800 -0.027 0.000 1.202 323 D HN 0.269 nan 8.370 nan 0.000 0.426 324 I N 1.407 121.956 120.570 -0.034 0.000 2.406 324 I HA 0.137 4.307 4.170 0.000 0.000 0.290 324 I C 0.152 176.235 176.117 -0.056 0.000 0.999 324 I CA -0.647 60.615 61.300 -0.063 0.000 1.124 324 I CB 1.779 39.728 38.000 -0.086 0.000 1.289 324 I HN 0.065 nan 8.210 nan 0.000 0.441 325 Q N 6.503 126.266 119.800 -0.062 0.000 2.278 325 Q HA 0.566 4.906 4.340 0.000 0.000 0.257 325 Q C -1.237 174.730 176.000 -0.055 0.000 0.928 325 Q CA -0.571 55.203 55.803 -0.049 0.000 0.932 325 Q CB 1.405 30.119 28.738 -0.041 0.000 1.221 325 Q HN 0.585 nan 8.270 nan 0.000 0.434 326 L N 1.497 122.691 121.223 -0.048 0.000 2.416 326 L HA 0.406 4.746 4.340 0.000 0.000 0.263 326 L C 1.561 178.399 176.870 -0.053 0.000 1.065 326 L CA -0.474 54.336 54.840 -0.051 0.000 0.798 326 L CB 1.063 43.093 42.059 -0.049 0.000 1.267 326 L HN 0.793 nan 8.230 nan 0.000 0.467 327 T N -3.120 111.393 114.554 -0.068 0.000 3.054 327 T HA 0.144 4.494 4.350 0.000 0.000 0.259 327 T C 0.972 175.626 174.700 -0.077 0.000 1.092 327 T CA -0.210 61.839 62.100 -0.085 0.000 1.121 327 T CB -0.029 68.752 68.868 -0.145 0.000 0.912 327 T HN 0.148 nan 8.240 nan 0.000 0.489 328 I N 3.445 123.969 120.570 -0.077 0.000 3.017 328 I HA 0.004 4.174 4.170 0.000 0.000 0.310 328 I C 0.292 176.383 176.117 -0.044 0.000 1.220 328 I CA 0.416 61.675 61.300 -0.070 0.000 1.450 328 I CB -0.219 37.734 38.000 -0.078 0.000 1.317 328 I HN 0.334 nan 8.210 nan 0.000 0.570 329 D N 5.318 125.705 120.400 -0.022 0.000 2.460 329 D HA 0.422 5.063 4.640 0.000 0.000 0.232 329 D C 0.783 177.088 176.300 0.008 0.000 1.079 329 D CA -0.445 53.561 54.000 0.009 0.000 0.864 329 D CB 1.499 42.346 40.800 0.079 0.000 1.048 329 D HN 0.579 nan 8.370 nan 0.000 0.523 330 A N 4.677 127.495 122.820 -0.003 0.000 2.032 330 A HA -0.230 4.090 4.320 0.000 0.000 0.221 330 A C 1.959 179.552 177.584 0.015 0.000 1.165 330 A CA 1.855 53.890 52.037 -0.003 0.000 0.645 330 A CB -0.410 18.587 19.000 -0.005 0.000 0.807 330 A HN 0.686 nan 8.150 nan 0.000 0.453 331 K N -0.676 119.745 120.400 0.035 0.000 2.155 331 K HA 0.016 4.336 4.320 0.000 0.000 0.203 331 K C 1.462 178.093 176.600 0.051 0.000 1.052 331 K CA 1.431 57.749 56.287 0.052 0.000 0.948 331 K CB -0.379 32.165 32.500 0.075 0.000 0.728 331 K HN 0.166 nan 8.250 nan 0.000 0.448 332 V N 1.628 121.573 119.914 0.052 0.000 2.379 332 V HA -0.198 3.922 4.120 0.000 0.000 0.245 332 V C 2.681 178.759 176.094 -0.026 0.000 1.044 332 V CA 1.950 64.242 62.300 -0.013 0.000 1.036 332 V CB -0.612 31.189 31.823 -0.036 0.000 0.664 332 V HN 0.413 nan 8.190 nan 0.000 0.453 333 Q N 0.907 120.697 119.800 -0.016 0.000 2.061 333 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 333 Q C 2.187 178.206 176.000 0.031 0.000 0.984 333 Q CA 2.487 58.279 55.803 -0.018 0.000 0.846 333 Q CB -0.320 28.393 28.738 -0.040 0.000 0.902 333 Q HN 0.599 nan 8.270 nan 0.000 0.421 334 K N -0.679 119.743 120.400 0.037 0.000 2.002 334 K HA -0.152 4.168 4.320 0.000 0.000 0.209 334 K C 2.280 178.935 176.600 0.092 0.000 1.048 334 K CA 1.617 57.953 56.287 0.082 0.000 0.930 334 K CB -0.659 31.875 32.500 0.057 0.000 0.714 334 K HN 0.217 nan 8.250 nan 0.000 0.438 335 S N 0.243 115.964 115.700 0.035 0.000 2.365 335 S HA -0.162 4.308 4.470 0.000 0.000 0.225 335 S C 1.932 176.516 174.600 -0.027 0.000 1.039 335 S CA 1.658 59.856 58.200 -0.002 0.000 1.033 335 S CB -0.376 62.806 63.200 -0.030 0.000 0.887 335 S HN 0.376 nan 8.310 nan 0.000 0.447 336 I N -0.044 120.507 120.570 -0.032 0.000 2.179 336 I HA -0.169 4.002 4.170 0.000 0.000 0.242 336 I C 2.306 178.417 176.117 -0.011 0.000 1.088 336 I CA 1.816 63.086 61.300 -0.050 0.000 1.357 336 I CB -0.515 37.455 38.000 -0.051 0.000 1.051 336 I HN 0.438 nan 8.210 nan 0.000 0.409 337 Y N 2.298 122.567 120.300 -0.051 0.000 2.114 337 Y HA -0.272 4.279 4.550 0.000 0.000 0.284 337 Y C 2.444 178.331 175.900 -0.022 0.000 1.143 337 Y CA 1.686 59.767 58.100 -0.031 0.000 1.135 337 Y CB -0.518 37.930 38.460 -0.020 0.000 0.980 337 Y HN 0.162 nan 8.280 nan 0.000 0.499 338 N N 0.799 119.426 118.700 -0.122 0.000 2.137 338 N HA -0.194 4.546 4.740 0.000 0.000 0.190 338 N C 0.304 175.681 175.510 -0.222 0.000 1.017 338 N CA 1.201 54.136 53.050 -0.190 0.000 0.859 338 N CB -0.570 37.905 38.487 -0.020 0.000 1.002 338 N HN 0.437 nan 8.380 nan 0.000 0.428 342 N N 1.448 120.111 118.700 -0.062 0.000 2.236 342 N HA 0.103 4.843 4.740 0.000 0.000 0.196 342 N C -0.743 174.789 175.510 0.036 0.000 1.114 342 N CA 0.239 53.291 53.050 0.003 0.000 0.859 342 N CB 0.481 38.972 38.487 0.006 0.000 0.982 342 N HN 0.298 nan 8.380 nan 0.000 0.493 343 D N 0.062 120.491 120.400 0.049 0.000 2.294 343 D HA 0.050 4.691 4.640 0.000 0.000 0.250 343 D C -0.455 175.909 176.300 0.106 0.000 1.058 343 D CA -0.270 53.788 54.000 0.096 0.000 0.950 343 D CB 1.570 42.460 40.800 0.150 0.000 1.158 343 D HN 0.099 nan 8.370 nan 0.000 0.453 344 Y N 0.027 120.320 120.300 -0.011 0.000 2.313 344 Y HA 0.440 4.990 4.550 0.000 0.000 0.332 344 Y C 0.509 176.376 175.900 -0.054 0.000 1.071 344 Y CA 0.282 58.366 58.100 -0.026 0.000 1.169 344 Y CB 0.745 39.187 38.460 -0.030 0.000 1.192 344 Y HN 0.590 nan 8.280 nan 0.000 0.487 345 G N 2.580 111.391 108.800 0.018 0.000 2.320 345 G HA2 0.312 4.272 3.960 0.000 0.000 0.274 345 G HA3 0.312 4.272 3.960 0.000 0.000 0.274 345 G C -1.559 173.288 174.900 -0.088 0.000 1.324 345 G CA -0.469 44.642 45.100 0.019 0.000 0.957 345 G HN 1.174 nan 8.290 nan 0.000 0.481 346 S N -1.530 114.114 115.700 -0.094 0.000 2.588 346 S HA 0.878 5.348 4.470 0.000 0.000 0.275 346 S C -0.271 174.306 174.600 -0.038 0.000 1.130 346 S CA 0.199 58.385 58.200 -0.023 0.000 0.855 346 S CB 1.897 65.135 63.200 0.064 0.000 1.116 346 S HN 2.337 nan 8.310 nan 0.000 0.472 347 G N 1.097 109.903 108.800 0.009 0.000 2.626 347 G HA2 0.645 4.605 3.960 0.000 0.000 0.304 347 G HA3 0.645 4.605 3.960 0.000 0.000 0.304 347 G C -0.642 174.247 174.900 -0.018 0.000 1.385 347 G CA -0.540 44.550 45.100 -0.016 0.000 0.957 347 G HN 1.179 nan 8.290 nan 0.000 0.504 348 T N -1.105 113.442 114.554 -0.012 0.000 2.909 348 T HA 0.848 5.198 4.350 0.000 0.000 0.299 348 T C -0.376 174.301 174.700 -0.038 0.000 1.073 348 T CA -0.562 61.512 62.100 -0.042 0.000 0.999 348 T CB 2.213 71.075 68.868 -0.009 0.000 1.098 348 T HN 1.481 nan 8.240 nan 0.000 0.477 349 A N 2.410 125.193 122.820 -0.062 0.000 2.498 349 A HA 0.941 5.262 4.320 0.000 0.000 0.298 349 A C -1.194 176.373 177.584 -0.028 0.000 1.075 349 A CA -0.982 51.029 52.037 -0.044 0.000 0.714 349 A CB 1.505 20.462 19.000 -0.072 0.000 1.299 349 A HN 1.198 nan 8.150 nan 0.000 0.407 350 I N -0.254 120.320 120.570 0.006 0.000 2.918 350 I HA 0.356 4.527 4.170 0.000 0.000 0.301 350 I C -1.474 174.699 176.117 0.092 0.000 1.312 350 I CA -0.644 60.675 61.300 0.031 0.000 1.007 350 I CB 2.246 40.253 38.000 0.012 0.000 1.281 350 I HN 0.915 nan 8.210 nan 0.000 0.440 351 H N 7.648 126.719 119.070 0.002 0.000 2.872 351 H HA 0.386 4.942 4.556 0.000 0.000 0.273 351 H C -1.864 173.474 175.328 0.016 0.000 1.205 351 H CA -2.155 53.908 56.048 0.025 0.000 1.342 351 H CB 0.810 30.589 29.762 0.028 0.000 1.469 351 H HN 0.214 nan 8.280 nan 0.000 0.487 352 P HA -0.250 nan 4.420 nan 0.000 0.218 352 P C 0.700 177.904 177.300 -0.160 0.000 1.147 352 P CA 1.230 64.235 63.100 -0.159 0.000 0.827 352 P CB 0.566 32.142 31.700 -0.207 0.000 0.778 353 Q N -0.685 118.929 119.800 -0.310 0.000 2.378 353 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 353 Q C 1.863 177.872 176.000 0.015 0.000 0.954 353 Q CA 1.820 57.534 55.803 -0.149 0.000 0.901 353 Q CB -0.749 27.880 28.738 -0.181 0.000 0.981 353 Q HN 0.459 nan 8.270 nan 0.000 0.483 354 T N -6.785 107.828 114.554 0.099 0.000 3.009 354 T HA 0.414 4.764 4.350 0.000 0.000 0.267 354 T C 1.356 176.201 174.700 0.241 0.000 0.942 354 T CA 0.242 62.459 62.100 0.195 0.000 0.883 354 T CB 0.748 69.776 68.868 0.267 0.000 1.192 354 T HN 0.250 nan 8.240 nan 0.000 0.524 355 G N 1.654 110.556 108.800 0.170 0.000 2.176 355 G HA2 -0.226 3.735 3.960 0.000 0.000 0.253 355 G HA3 -0.226 3.735 3.960 0.000 0.000 0.253 355 G C -0.265 174.640 174.900 0.008 0.000 0.979 355 G CA 0.030 45.229 45.100 0.165 0.000 0.641 355 G HN 0.681 nan 8.290 nan 0.000 0.530 356 E N 0.131 120.296 120.200 -0.058 0.000 2.376 356 E HA 0.407 4.758 4.350 0.000 0.000 0.266 356 E C 0.635 177.163 176.600 -0.119 0.000 1.009 356 E CA -0.194 56.048 56.400 -0.263 0.000 0.902 356 E CB 0.694 30.314 29.700 -0.134 0.000 0.972 356 E HN 0.366 nan 8.360 nan 0.000 0.439 357 L N 4.934 126.059 121.223 -0.163 0.000 2.278 357 L HA 0.099 4.440 4.340 0.000 0.000 0.287 357 L C 1.115 177.933 176.870 -0.086 0.000 1.072 357 L CA -0.189 54.594 54.840 -0.095 0.000 0.819 357 L CB 0.379 42.383 42.059 -0.091 0.000 1.176 357 L HN 0.581 nan 8.230 nan 0.000 0.435 358 L N 3.346 124.539 121.223 -0.050 0.000 2.209 358 L HA 0.215 4.555 4.340 0.000 0.000 0.207 358 L C 0.874 177.705 176.870 -0.066 0.000 1.094 358 L CA 0.449 55.270 54.840 -0.032 0.000 0.790 358 L CB -0.065 42.007 42.059 0.021 0.000 0.932 358 L HN 0.745 nan 8.230 nan 0.000 0.447 359 A N -0.088 122.669 122.820 -0.104 0.000 2.589 359 A HA 0.729 5.049 4.320 0.000 0.000 0.296 359 A C -1.343 176.104 177.584 -0.228 0.000 1.062 359 A CA -0.349 51.604 52.037 -0.140 0.000 0.686 359 A CB 1.427 20.366 19.000 -0.101 0.000 1.282 359 A HN 0.041 nan 8.150 nan 0.000 0.404 360 L N 2.214 123.233 121.223 -0.339 0.000 2.549 360 L HA 0.387 4.727 4.340 0.000 0.000 0.260 360 L C -1.165 175.395 176.870 -0.518 0.000 1.109 360 L CA -0.398 54.035 54.840 -0.679 0.000 0.900 360 L CB 1.477 42.799 42.059 -1.228 0.000 1.119 360 L HN 0.480 nan 8.230 nan 0.000 0.471 361 V N 0.655 120.481 119.914 -0.146 0.000 2.581 361 V HA 0.627 4.747 4.120 0.000 0.000 0.303 361 V C 0.005 176.231 176.094 0.221 0.000 1.041 361 V CA -0.487 61.861 62.300 0.080 0.000 0.907 361 V CB 2.077 33.953 31.823 0.088 0.000 0.994 361 V HN 0.629 nan 8.190 nan 0.000 0.442 362 S N 2.668 118.484 115.700 0.192 0.000 2.672 362 S HA 0.747 5.217 4.470 0.000 0.000 0.291 362 S C -0.496 174.091 174.600 -0.022 0.000 1.145 362 S CA -0.306 57.884 58.200 -0.017 0.000 1.013 362 S CB 1.449 64.411 63.200 -0.396 0.000 1.017 362 S HN 1.055 nan 8.310 nan 0.000 0.487 363 T N 2.947 117.475 114.554 -0.044 0.000 2.893 363 T HA 0.751 5.101 4.350 0.000 0.000 0.291 363 T C -3.185 171.459 174.700 -0.094 0.000 1.028 363 T CA -2.208 59.900 62.100 0.013 0.000 0.995 363 T CB 1.457 70.343 68.868 0.031 0.000 1.051 363 T HN 0.350 nan 8.240 nan 0.000 0.470 364 P HA 0.364 nan 4.420 nan 0.000 0.274 364 P C -0.054 177.373 177.300 0.212 0.000 1.246 364 P CA -0.408 62.752 63.100 0.100 0.000 0.795 364 P CB 0.775 32.529 31.700 0.090 0.000 1.006 365 S N 0.325 116.205 115.700 0.300 0.000 2.638 365 S HA 0.790 5.260 4.470 0.000 0.000 0.256 365 S C -1.251 173.552 174.600 0.339 0.000 1.089 365 S CA -0.259 58.139 58.200 0.329 0.000 1.020 365 S CB 0.018 63.306 63.200 0.146 0.000 1.252 365 S HN 0.531 nan 8.310 nan 0.000 0.542 366 Y N -1.249 119.046 120.300 -0.008 0.000 2.810 366 Y HA 0.484 5.034 4.550 0.000 0.000 0.355 366 Y C -1.731 174.112 175.900 -0.095 0.000 1.211 366 Y CA -1.241 56.839 58.100 -0.032 0.000 1.112 366 Y CB -0.054 38.380 38.460 -0.044 0.000 1.383 366 Y HN 0.458 nan 8.280 nan 0.000 0.458 367 D N 1.253 121.733 120.400 0.133 0.000 2.339 367 D HA 0.329 4.970 4.640 0.000 0.000 0.256 367 D C 1.029 177.333 176.300 0.007 0.000 1.214 367 D CA 0.193 54.211 54.000 0.030 0.000 0.877 367 D CB 1.807 42.707 40.800 0.166 0.000 1.111 367 D HN 0.715 nan 8.370 nan 0.000 0.478 368 V N 2.323 122.016 119.914 -0.369 0.000 2.591 368 V HA -0.146 3.974 4.120 0.000 0.000 0.249 368 V C 1.608 177.525 176.094 -0.294 0.000 1.053 368 V CA 0.977 63.011 62.300 -0.442 0.000 1.068 368 V CB -1.301 30.126 31.823 -0.659 0.000 0.689 368 V HN 0.633 nan 8.190 nan 0.000 0.462 369 Y N 1.530 121.759 120.300 -0.117 0.000 2.139 369 Y HA -0.132 4.418 4.550 0.000 0.000 0.282 369 Y C 0.412 176.158 175.900 -0.256 0.000 1.179 369 Y CA 2.298 60.252 58.100 -0.242 0.000 1.161 369 Y CB -2.068 36.337 38.460 -0.091 0.000 0.970 369 Y HN 0.370 nan 8.280 nan 0.000 0.511 370 P HA -0.161 nan 4.420 nan 0.000 0.221 370 P C 0.047 177.339 177.300 -0.014 0.000 1.145 370 P CA 1.248 64.415 63.100 0.112 0.000 0.795 370 P CB -0.098 31.690 31.700 0.146 0.000 0.775 377 N N 0.741 119.435 118.700 -0.010 0.000 2.223 377 N HA -0.127 4.613 4.740 0.000 0.000 0.185 377 N C 1.401 176.936 175.510 0.042 0.000 1.016 377 N CA 1.642 54.710 53.050 0.030 0.000 0.863 377 N CB -0.345 38.152 38.487 0.016 0.000 0.983 377 N HN 0.730 nan 8.380 nan 0.000 0.429 378 E N 1.756 121.963 120.200 0.012 0.000 2.047 378 E HA -0.135 4.215 4.350 0.000 0.000 0.191 378 E C 1.569 178.168 176.600 -0.001 0.000 0.987 378 E CA 1.287 57.688 56.400 0.001 0.000 0.799 378 E CB -0.055 29.640 29.700 -0.008 0.000 0.752 378 E HN 0.394 nan 8.360 nan 0.000 0.449 379 E N -1.089 119.114 120.200 0.005 0.000 2.110 379 E HA -0.205 4.145 4.350 0.000 0.000 0.193 379 E C 1.849 178.458 176.600 0.015 0.000 0.988 379 E CA 1.107 57.511 56.400 0.007 0.000 0.804 379 E CB -0.306 29.398 29.700 0.007 0.000 0.745 379 E HN 0.332 nan 8.360 nan 0.000 0.458 380 Y N 1.970 122.202 120.300 -0.113 0.000 2.263 380 Y HA -0.092 4.458 4.550 0.000 0.000 0.292 380 Y C 1.757 177.612 175.900 -0.074 0.000 1.130 380 Y CA 1.191 59.209 58.100 -0.136 0.000 1.179 380 Y CB 0.034 38.382 38.460 -0.187 0.000 0.998 380 Y HN -0.039 nan 8.280 nan 0.000 0.532 381 N N 0.023 118.646 118.700 -0.128 0.000 2.270 381 N HA -0.127 4.614 4.740 0.000 0.000 0.181 381 N C 1.714 177.125 175.510 -0.165 0.000 1.016 381 N CA 0.729 53.669 53.050 -0.183 0.000 0.870 381 N CB -0.168 38.282 38.487 -0.061 0.000 0.979 381 N HN 0.235 nan 8.380 nan 0.000 0.431 382 K N 1.075 121.410 120.400 -0.108 0.000 2.160 382 K HA -0.038 4.282 4.320 0.000 0.000 0.206 382 K C 1.908 178.447 176.600 -0.102 0.000 1.047 382 K CA 0.674 56.915 56.287 -0.076 0.000 0.930 382 K CB -0.172 32.304 32.500 -0.040 0.000 0.720 382 K HN 0.271 nan 8.250 nan 0.000 0.450 383 L N -0.688 120.435 121.223 -0.168 0.000 2.249 383 L HA -0.045 4.295 4.340 0.000 0.000 0.207 383 L C 2.515 179.236 176.870 -0.247 0.000 1.090 383 L CA 0.892 55.617 54.840 -0.191 0.000 0.802 383 L CB -0.385 41.546 42.059 -0.214 0.000 0.947 383 L HN 0.100 nan 8.230 nan 0.000 0.453 384 T N -0.454 113.884 114.554 -0.359 0.000 2.896 384 T HA -0.113 4.238 4.350 0.000 0.000 0.263 384 T C 1.561 176.165 174.700 -0.160 0.000 1.050 384 T CA 1.347 63.263 62.100 -0.307 0.000 1.140 384 T CB 0.067 68.685 68.868 -0.416 0.000 0.877 384 T HN 0.356 nan 8.240 nan 0.000 0.457 385 E N 0.675 120.795 120.200 -0.133 0.000 2.400 385 E HA 0.077 4.427 4.350 0.000 0.000 0.195 385 E C 0.404 176.975 176.600 -0.047 0.000 1.012 385 E CA -0.248 56.108 56.400 -0.073 0.000 0.875 385 E CB 0.119 29.782 29.700 -0.062 0.000 0.859 385 E HN 0.414 nan 8.360 nan 0.000 0.498 386 D N 1.713 122.081 120.400 -0.054 0.000 2.586 386 D HA -0.097 4.543 4.640 0.000 0.000 0.234 386 D C 0.861 177.164 176.300 0.006 0.000 1.132 386 D CA 0.412 54.400 54.000 -0.021 0.000 0.860 386 D CB 0.767 41.554 40.800 -0.022 0.000 1.159 386 D HN -0.088 nan 8.370 nan 0.000 0.490 387 K N 2.987 123.401 120.400 0.023 0.000 2.362 387 K HA -0.099 4.221 4.320 0.000 0.000 0.200 387 K C 1.204 177.878 176.600 0.123 0.000 1.046 387 K CA 0.646 56.962 56.287 0.048 0.000 0.952 387 K CB 0.174 32.690 32.500 0.026 0.000 0.753 387 K HN 0.411 nan 8.250 nan 0.000 0.466 388 K N 0.874 121.354 120.400 0.132 0.000 2.458 388 K HA 0.022 4.342 4.320 0.000 0.000 0.194 388 K C -0.486 176.175 176.600 0.103 0.000 1.024 388 K CA -0.046 56.387 56.287 0.243 0.000 1.108 388 K CB 0.201 32.787 32.500 0.144 0.000 0.846 388 K HN 0.113 nan 8.250 nan 0.000 0.518 389 E N 0.630 120.870 120.200 0.068 0.000 2.197 389 E HA -0.184 4.166 4.350 0.000 0.000 0.184 389 E C -1.891 174.660 176.600 -0.082 0.000 1.439 389 E CA -0.185 56.205 56.400 -0.017 0.000 0.688 389 E CB -0.517 29.195 29.700 0.020 0.000 1.090 389 E HN 0.312 nan 8.360 nan 0.000 0.341 390 P HA -0.197 nan 4.420 nan 0.000 0.215 390 P C 1.238 178.619 177.300 0.136 0.000 1.153 390 P CA 1.025 64.160 63.100 0.059 0.000 0.853 390 P CB 0.165 31.908 31.700 0.070 0.000 0.788 391 L N -1.343 119.838 121.223 -0.070 0.000 2.456 391 L HA 0.019 4.359 4.340 0.000 0.000 0.224 391 L C 1.695 178.633 176.870 0.113 0.000 1.148 391 L CA 0.611 55.375 54.840 -0.126 0.000 0.825 391 L CB -1.613 40.303 42.059 -0.239 0.000 0.937 391 L HN 0.019 nan 8.230 nan 0.000 0.450 392 L N 0.204 121.459 121.223 0.052 0.000 2.395 392 L HA 0.143 4.483 4.340 0.000 0.000 0.269 392 L C 0.537 177.336 176.870 -0.119 0.000 1.133 392 L CA -0.138 54.688 54.840 -0.025 0.000 0.812 392 L CB 0.624 42.622 42.059 -0.102 0.000 1.125 392 L HN 0.103 nan 8.230 nan 0.000 0.452 393 N N 2.704 121.307 118.700 -0.161 0.000 2.678 393 N HA 0.097 4.837 4.740 0.000 0.000 0.231 393 N C 0.299 175.585 175.510 -0.373 0.000 1.038 393 N CA -0.263 52.543 53.050 -0.406 0.000 0.932 393 N CB 1.102 39.401 38.487 -0.313 0.000 1.176 393 N HN 0.443 nan 8.380 nan 0.000 0.511 394 K N 1.487 121.677 120.400 -0.351 0.000 2.209 394 K HA -0.059 4.261 4.320 0.000 0.000 0.204 394 K C 1.201 177.809 176.600 0.013 0.000 1.048 394 K CA 1.176 57.374 56.287 -0.148 0.000 0.940 394 K CB -0.274 32.143 32.500 -0.139 0.000 0.729 394 K HN 0.653 nan 8.250 nan 0.000 0.451 395 F N -0.672 119.313 119.950 0.058 0.000 2.780 395 F HA 0.152 4.679 4.527 0.000 0.000 0.299 395 F C 1.905 177.931 175.800 0.376 0.000 1.146 395 F CA -0.027 58.076 58.000 0.171 0.000 1.428 395 F CB -0.152 38.931 39.000 0.138 0.000 1.115 395 F HN -0.038 nan 8.300 nan 0.000 0.583 396 Q N 1.925 121.810 119.800 0.141 0.000 2.287 396 Q HA 0.164 4.505 4.340 0.000 0.000 0.201 396 Q C 1.225 177.498 176.000 0.455 0.000 0.946 396 Q CA 0.358 56.418 55.803 0.428 0.000 0.868 396 Q CB 0.145 28.979 28.738 0.159 0.000 0.967 396 Q HN 0.657 nan 8.270 nan 0.000 0.516 397 I N 1.262 121.957 120.570 0.207 0.000 2.779 397 I HA 0.205 4.376 4.170 0.000 0.000 0.285 397 I C 0.306 176.502 176.117 0.132 0.000 1.134 397 I CA -0.612 60.720 61.300 0.054 0.000 1.398 397 I CB 0.888 38.823 38.000 -0.109 0.000 1.404 397 I HN 0.021 nan 8.210 nan 0.000 0.587 398 T N 1.924 116.529 114.554 0.085 0.000 2.899 398 T HA 0.468 4.818 4.350 0.000 0.000 0.295 398 T C 0.013 174.780 174.700 0.112 0.000 1.033 398 T CA -0.427 61.753 62.100 0.133 0.000 1.084 398 T CB 1.590 70.529 68.868 0.118 0.000 0.979 398 T HN 0.911 nan 8.240 nan 0.000 0.532 399 T N -0.018 114.632 114.554 0.160 0.000 2.754 399 T HA 0.526 4.876 4.350 0.000 0.000 0.296 399 T C -0.781 174.034 174.700 0.192 0.000 1.205 399 T CA -0.661 61.547 62.100 0.180 0.000 1.009 399 T CB 1.605 70.621 68.868 0.247 0.000 1.368 399 T HN 0.902 nan 8.240 nan 0.000 0.509 400 S N 1.969 117.794 115.700 0.208 0.000 2.474 400 S HA 0.353 4.823 4.470 0.000 0.000 0.276 400 S C -1.266 173.480 174.600 0.243 0.000 1.227 400 S CA -1.449 56.860 58.200 0.181 0.000 1.050 400 S CB 0.946 64.238 63.200 0.152 0.000 0.939 400 S HN 0.551 nan 8.310 nan 0.000 0.490 401 P HA 0.043 nan 4.420 nan 0.000 0.221 401 P C 1.274 178.389 177.300 -0.308 0.000 1.145 401 P CA 1.369 64.353 63.100 -0.194 0.000 0.795 401 P CB -0.610 30.992 31.700 -0.163 0.000 0.775 402 G N 1.118 109.917 108.800 -0.002 0.000 2.611 402 G HA2 -0.375 3.585 3.960 0.000 0.000 0.301 402 G HA3 -0.375 3.585 3.960 0.000 0.000 0.301 402 G C 1.150 176.062 174.900 0.019 0.000 1.233 402 G CA 1.430 46.586 45.100 0.094 0.000 0.993 402 G HN 0.443 nan 8.290 nan 0.000 0.553 403 S N -0.166 115.584 115.700 0.083 0.000 2.555 403 S HA 0.011 4.481 4.470 0.000 0.000 0.230 403 S C 2.261 176.808 174.600 -0.087 0.000 0.978 403 S CA 2.228 60.475 58.200 0.078 0.000 0.934 403 S CB -0.617 62.705 63.200 0.204 0.000 0.766 403 S HN 1.967 nan 8.310 nan 0.000 0.533 404 T N -0.907 113.482 114.554 -0.275 0.000 2.951 404 T HA -0.068 4.282 4.350 0.000 0.000 0.268 404 T C 1.764 176.391 174.700 -0.123 0.000 1.073 404 T CA 1.123 63.066 62.100 -0.262 0.000 1.134 404 T CB -0.525 67.928 68.868 -0.691 0.000 0.884 404 T HN 0.414 nan 8.240 nan 0.000 0.479 405 Q N 1.876 121.581 119.800 -0.157 0.000 2.234 405 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 405 Q C 2.029 177.958 176.000 -0.118 0.000 0.980 405 Q CA 1.603 57.353 55.803 -0.088 0.000 0.869 405 Q CB -0.458 28.265 28.738 -0.025 0.000 0.912 405 Q HN 0.661 nan 8.270 nan 0.000 0.436 406 K N -0.235 120.017 120.400 -0.246 0.000 2.032 406 K HA -0.133 4.188 4.320 0.000 0.000 0.209 406 K C 1.851 178.122 176.600 -0.549 0.000 1.048 406 K CA 1.419 57.315 56.287 -0.652 0.000 0.927 406 K CB -0.213 31.635 32.500 -1.088 0.000 0.712 406 K HN 0.241 nan 8.250 nan 0.000 0.441 407 I N 1.565 121.926 120.570 -0.348 0.000 2.361 407 I HA -0.229 3.941 4.170 0.000 0.000 0.251 407 I C 2.165 178.125 176.117 -0.262 0.000 1.133 407 I CA 1.403 62.511 61.300 -0.319 0.000 1.413 407 I CB -0.928 36.741 38.000 -0.551 0.000 1.073 407 I HN 0.203 nan 8.210 nan 0.000 0.424 408 L N -0.124 120.972 121.223 -0.212 0.000 2.027 408 L HA -0.169 4.171 4.340 0.000 0.000 0.206 408 L C 2.496 179.330 176.870 -0.059 0.000 1.074 408 L CA 1.530 56.278 54.840 -0.155 0.000 0.745 408 L CB -1.388 40.593 42.059 -0.131 0.000 0.898 408 L HN 0.189 nan 8.230 nan 0.000 0.433 409 T N 0.372 114.950 114.554 0.041 0.000 2.759 409 T HA -0.075 4.275 4.350 0.000 0.000 0.269 409 T C 1.150 175.982 174.700 0.221 0.000 1.042 409 T CA 0.942 63.189 62.100 0.245 0.000 1.140 409 T CB -0.262 68.820 68.868 0.356 0.000 0.864 409 T HN 0.410 nan 8.240 nan 0.000 0.455 413 G N 1.582 110.440 108.800 0.097 0.000 2.421 413 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 413 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 413 G C 1.433 176.375 174.900 0.069 0.000 1.143 413 G CA 0.627 45.789 45.100 0.103 0.000 0.784 413 G HN 0.163 nan 8.290 nan 0.000 0.541 414 L N 0.329 121.586 121.223 0.058 0.000 2.095 414 L HA 0.004 4.344 4.340 0.000 0.000 0.204 414 L C 2.633 179.514 176.870 0.018 0.000 1.080 414 L CA 0.980 55.842 54.840 0.037 0.000 0.759 414 L CB -0.403 41.674 42.059 0.030 0.000 0.914 414 L HN 0.302 nan 8.230 nan 0.000 0.439 415 N N 0.403 119.108 118.700 0.008 0.000 2.043 415 N HA -0.231 4.509 4.740 0.000 0.000 0.193 415 N C 1.343 176.856 175.510 0.006 0.000 1.037 415 N CA 1.393 54.441 53.050 -0.003 0.000 0.851 415 N CB -0.024 38.452 38.487 -0.017 0.000 1.027 415 N HN 0.366 nan 8.380 nan 0.000 0.422 416 N N 1.067 119.776 118.700 0.016 0.000 2.571 416 N HA -0.035 4.705 4.740 0.000 0.000 0.189 416 N C -0.193 175.329 175.510 0.021 0.000 1.154 416 N CA 0.405 53.468 53.050 0.021 0.000 0.907 416 N CB 0.153 38.661 38.487 0.034 0.000 0.977 416 N HN 0.301 nan 8.380 nan 0.000 0.449 417 K N -0.893 119.519 120.400 0.019 0.000 3.088 417 K HA -0.172 4.148 4.320 0.000 0.000 0.273 417 K C 0.851 177.460 176.600 0.015 0.000 1.111 417 K CA 1.127 57.423 56.287 0.015 0.000 0.803 417 K CB -1.731 30.774 32.500 0.008 0.000 1.226 417 K HN 0.408 nan 8.250 nan 0.000 0.485 418 T N -2.218 112.352 114.554 0.026 0.000 3.060 418 T HA 0.177 4.527 4.350 0.000 0.000 0.249 418 T C 0.438 175.148 174.700 0.016 0.000 1.079 418 T CA -0.333 61.781 62.100 0.024 0.000 1.013 418 T CB 0.396 69.289 68.868 0.042 0.000 0.975 418 T HN 0.158 nan 8.240 nan 0.000 0.518 419 L N 2.720 123.960 121.223 0.028 0.000 2.439 419 L HA 0.641 4.981 4.340 0.000 0.000 0.270 419 L C -2.021 174.869 176.870 0.034 0.000 0.972 419 L CA -0.393 54.468 54.840 0.034 0.000 0.836 419 L CB 1.818 43.931 42.059 0.089 0.000 1.255 419 L HN 0.400 nan 8.230 nan 0.000 0.404 420 D N 2.046 122.455 120.400 0.015 0.000 2.652 420 D HA 0.305 4.946 4.640 0.000 0.000 0.285 420 D C 0.390 176.695 176.300 0.009 0.000 1.173 420 D CA -0.420 53.587 54.000 0.012 0.000 0.981 420 D CB 0.716 41.513 40.800 -0.005 0.000 1.440 420 D HN 0.491 nan 8.370 nan 0.000 0.485 421 D N -0.489 119.912 120.400 0.002 0.000 2.411 421 D HA -0.173 4.467 4.640 0.000 0.000 0.226 421 D C 0.696 176.983 176.300 -0.022 0.000 0.988 421 D CA 0.746 54.742 54.000 -0.007 0.000 0.938 421 D CB 0.049 40.843 40.800 -0.010 0.000 0.883 421 D HN 0.403 nan 8.370 nan 0.000 0.525 422 K N -0.172 120.209 120.400 -0.030 0.000 2.370 422 K HA 0.066 4.386 4.320 0.000 0.000 0.194 422 K C 0.555 177.108 176.600 -0.080 0.000 1.070 422 K CA -0.060 56.197 56.287 -0.050 0.000 0.998 422 K CB 0.432 32.903 32.500 -0.048 0.000 0.911 422 K HN -0.038 nan 8.250 nan 0.000 0.533 423 T N 1.468 115.969 114.554 -0.087 0.000 2.923 423 T HA -0.027 4.324 4.350 0.000 0.000 0.309 423 T C 0.013 174.605 174.700 -0.181 0.000 1.059 423 T CA 0.673 62.660 62.100 -0.188 0.000 1.133 423 T CB 0.492 69.268 68.868 -0.153 0.000 1.053 423 T HN 0.006 nan 8.240 nan 0.000 0.530 424 S N 1.833 117.300 115.700 -0.388 0.000 2.563 424 S HA 0.524 4.994 4.470 0.000 0.000 0.279 424 S C -1.950 172.392 174.600 -0.430 0.000 1.155 424 S CA -0.764 57.291 58.200 -0.241 0.000 0.928 424 S CB 0.623 63.742 63.200 -0.135 0.000 1.107 424 S HN 0.570 nan 8.310 nan 0.000 0.462 425 Y N 2.136 122.412 120.300 -0.040 0.000 2.425 425 Y HA 0.467 5.017 4.550 0.000 0.000 0.344 425 Y C 0.232 176.063 175.900 -0.115 0.000 0.969 425 Y CA -0.998 57.012 58.100 -0.150 0.000 1.052 425 Y CB 1.663 39.933 38.460 -0.317 0.000 1.215 425 Y HN 0.423 nan 8.280 nan 0.000 0.451 426 K N 4.405 124.836 120.400 0.051 0.000 2.310 426 K HA 0.380 4.700 4.320 0.000 0.000 0.290 426 K C -0.955 175.621 176.600 -0.040 0.000 1.077 426 K CA 0.131 56.421 56.287 0.005 0.000 0.922 426 K CB 0.296 32.802 32.500 0.009 0.000 1.057 426 K HN 0.515 nan 8.250 nan 0.000 0.479 427 I N 2.653 123.195 120.570 -0.046 0.000 2.355 427 I HA 0.130 4.300 4.170 0.000 0.000 0.288 427 I C -0.481 175.616 176.117 -0.033 0.000 0.999 427 I CA -0.798 60.449 61.300 -0.087 0.000 1.163 427 I CB 1.490 39.424 38.000 -0.110 0.000 1.316 427 I HN 0.476 nan 8.210 nan 0.000 0.454 428 D N 5.500 125.900 120.400 -0.000 0.000 2.381 428 D HA 0.567 5.208 4.640 0.000 0.000 0.235 428 D C 0.420 176.728 176.300 0.014 0.000 1.068 428 D CA 0.629 54.637 54.000 0.013 0.000 0.832 428 D CB 1.540 42.357 40.800 0.028 0.000 1.101 428 D HN 0.832 nan 8.370 nan 0.000 0.515 429 G N 3.950 112.750 108.800 0.000 0.000 2.645 429 G HA2 -0.318 3.642 3.960 0.000 0.000 0.239 429 G HA3 -0.318 3.642 3.960 0.000 0.000 0.239 429 G C 0.797 175.694 174.900 -0.005 0.000 1.331 429 G CA 0.356 45.456 45.100 -0.001 0.000 0.890 429 G HN 0.563 nan 8.290 nan 0.000 0.572 430 K N -0.022 120.377 120.400 -0.002 0.000 2.057 430 K HA 0.281 4.601 4.320 0.000 0.000 0.206 430 K C 1.561 178.155 176.600 -0.010 0.000 1.050 430 K CA 2.305 58.589 56.287 -0.004 0.000 0.935 430 K CB -0.711 31.792 32.500 0.005 0.000 0.715 430 K HN 1.232 nan 8.250 nan 0.000 0.439 431 G N -1.884 106.915 108.800 -0.002 0.000 2.714 431 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 431 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 431 G C -1.904 173.041 174.900 0.075 0.000 1.308 431 G CA -0.601 44.501 45.100 0.003 0.000 0.964 431 G HN 0.284 nan 8.290 nan 0.000 0.484 432 W N 0.209 121.399 121.300 -0.183 0.000 3.363 432 W HA 0.578 5.238 4.660 0.000 0.000 0.306 432 W C -1.184 175.139 176.519 -0.327 0.000 1.253 432 W CA -0.746 56.461 57.345 -0.230 0.000 1.195 432 W CB 1.486 30.808 29.460 -0.230 0.000 1.366 432 W HN 0.801 nan 8.180 nan 0.000 0.551 433 Q N 4.142 123.059 119.800 -1.471 0.000 2.389 433 Q HA 0.335 4.675 4.340 0.000 0.000 0.277 433 Q C 0.117 174.477 176.000 -2.734 0.000 1.082 433 Q CA -0.993 53.648 55.803 -1.938 0.000 0.810 433 Q CB 2.670 30.819 28.738 -0.981 0.000 1.374 433 Q HN 0.651 nan 8.270 nan 0.000 0.422 434 K N 0.345 118.936 120.400 -3.014 0.000 2.152 434 K HA -0.193 4.127 4.320 0.000 0.000 0.206 434 K C -0.450 175.570 176.600 -0.967 0.000 1.048 434 K CA 2.608 57.899 56.287 -1.659 0.000 0.933 434 K CB 0.161 32.159 32.500 -0.836 0.000 0.721 434 K HN 0.876 nan 8.250 nan 0.000 0.447 435 D N -3.922 115.900 120.400 -0.963 0.000 3.924 435 D HA 0.002 4.642 4.640 0.000 0.000 0.371 435 D C -0.122 175.988 176.300 -0.317 0.000 1.595 435 D CA -0.724 52.993 54.000 -0.472 0.000 0.920 435 D CB 0.112 40.765 40.800 -0.245 0.000 1.494 435 D HN -0.207 nan 8.370 nan 0.000 0.574 436 K N -0.459 119.859 120.400 -0.136 0.000 2.243 436 K HA 0.068 4.388 4.320 0.000 0.000 0.201 436 K C 1.670 178.304 176.600 0.056 0.000 1.051 436 K CA 0.981 57.241 56.287 -0.045 0.000 0.970 436 K CB -0.060 32.418 32.500 -0.038 0.000 0.755 436 K HN 0.416 nan 8.250 nan 0.000 0.465 437 S N -0.205 115.557 115.700 0.104 0.000 2.584 437 S HA -0.126 4.344 4.470 0.000 0.000 0.240 437 S C 0.935 175.694 174.600 0.264 0.000 0.975 437 S CA 0.273 58.566 58.200 0.155 0.000 0.949 437 S CB -0.300 62.986 63.200 0.144 0.000 0.761 437 S HN 0.336 nan 8.310 nan 0.000 0.536 438 W N 2.124 123.400 121.300 -0.040 0.000 3.290 438 W HA 0.484 5.144 4.660 0.000 0.000 0.287 438 W C 1.792 178.329 176.519 0.032 0.000 1.288 438 W CA -0.322 57.026 57.345 0.005 0.000 1.725 438 W CB -0.747 28.703 29.460 -0.016 0.000 1.103 438 W HN 0.559 nan 8.180 nan 0.000 0.670 439 G N 1.014 109.936 108.800 0.203 0.000 2.591 439 G HA2 -0.333 3.628 3.960 0.000 0.000 0.298 439 G HA3 -0.333 3.628 3.960 0.000 0.000 0.298 439 G C 1.147 176.118 174.900 0.117 0.000 1.195 439 G CA 0.520 45.693 45.100 0.122 0.000 0.989 439 G HN 0.488 nan 8.290 nan 0.000 0.551 440 G N -0.751 108.120 108.800 0.118 0.000 3.088 440 G HA2 0.390 4.350 3.960 0.000 0.000 0.217 440 G HA3 0.390 4.350 3.960 0.000 0.000 0.217 440 G C 0.455 175.431 174.900 0.128 0.000 1.159 440 G CA 0.807 45.961 45.100 0.090 0.000 0.760 440 G HN 0.874 nan 8.290 nan 0.000 0.550 441 Y N 2.553 122.920 120.300 0.111 0.000 2.537 441 Y HA 0.320 4.871 4.550 0.000 0.000 0.339 441 Y C -0.322 175.725 175.900 0.245 0.000 1.066 441 Y CA -1.033 57.158 58.100 0.152 0.000 1.357 441 Y CB 0.213 38.746 38.460 0.121 0.000 1.175 441 Y HN -0.044 nan 8.280 nan 0.000 0.525 442 N N 4.926 123.240 118.700 -0.643 0.000 2.284 442 N HA 0.291 5.031 4.740 0.000 0.000 0.300 442 N C -1.436 173.728 175.510 -0.576 0.000 1.047 442 N CA -0.619 52.162 53.050 -0.449 0.000 0.821 442 N CB 2.389 40.746 38.487 -0.215 0.000 1.337 442 N HN 0.346 nan 8.380 nan 0.000 0.482 443 V N 2.120 121.939 119.914 -0.159 0.000 2.470 443 V HA 0.181 4.302 4.120 0.000 0.000 0.276 443 V C 0.815 176.888 176.094 -0.035 0.000 1.040 443 V CA -0.032 62.290 62.300 0.037 0.000 1.008 443 V CB 0.541 32.542 31.823 0.297 0.000 0.990 443 V HN 0.767 nan 8.190 nan 0.000 0.477 444 T N 3.903 118.423 114.554 -0.056 0.000 2.948 444 T HA 0.821 5.172 4.350 0.000 0.000 0.285 444 T C -0.386 174.229 174.700 -0.142 0.000 1.019 444 T CA -1.047 61.017 62.100 -0.059 0.000 1.013 444 T CB 1.898 70.765 68.868 -0.001 0.000 1.117 444 T HN 0.771 nan 8.240 nan 0.000 0.533 445 R N -0.267 120.149 120.500 -0.141 0.000 2.854 445 R HA 0.567 4.908 4.340 0.000 0.000 0.271 445 R C -0.247 175.979 176.300 -0.123 0.000 0.994 445 R CA -1.017 54.910 56.100 -0.290 0.000 0.945 445 R CB 0.636 30.774 30.300 -0.271 0.000 1.194 445 R HN 0.581 nan 8.270 nan 0.000 0.476 446 Y N -0.157 120.160 120.300 0.029 0.000 2.138 446 Y HA 0.104 4.654 4.550 0.000 0.000 0.286 446 Y C 0.737 176.653 175.900 0.027 0.000 1.115 446 Y CA 0.470 58.595 58.100 0.042 0.000 1.105 446 Y CB -0.358 38.142 38.460 0.067 0.000 1.004 446 Y HN 0.619 nan 8.280 nan 0.000 0.494 447 E N 1.260 121.542 120.200 0.138 0.000 2.146 447 E HA 0.411 4.761 4.350 0.000 0.000 0.282 447 E C -1.406 175.197 176.600 0.005 0.000 0.989 447 E CA -0.413 56.030 56.400 0.071 0.000 0.799 447 E CB 1.048 30.792 29.700 0.073 0.000 1.088 447 E HN -0.054 nan 8.360 nan 0.000 0.397 448 V N 5.831 125.748 119.914 0.005 0.000 2.385 448 V HA 0.181 4.301 4.120 0.000 0.000 0.269 448 V C -0.119 175.964 176.094 -0.018 0.000 1.043 448 V CA -0.539 61.752 62.300 -0.014 0.000 0.906 448 V CB 1.014 32.833 31.823 -0.006 0.000 0.995 448 V HN 0.530 nan 8.190 nan 0.000 0.467 449 V N 2.855 122.751 119.914 -0.031 0.000 2.349 449 V HA 0.608 4.728 4.120 0.000 0.000 0.284 449 V C -0.023 176.052 176.094 -0.032 0.000 1.014 449 V CA -0.927 61.354 62.300 -0.032 0.000 0.826 449 V CB 1.133 32.930 31.823 -0.043 0.000 1.009 449 V HN 0.684 nan 8.190 nan 0.000 0.431 450 N N 2.954 121.639 118.700 -0.024 0.000 2.381 450 N HA 0.677 5.417 4.740 0.000 0.000 0.254 450 N C 0.825 176.323 175.510 -0.022 0.000 1.264 450 N CA 1.085 54.123 53.050 -0.021 0.000 0.942 450 N CB 1.541 40.019 38.487 -0.015 0.000 1.190 450 N HN 1.422 nan 8.380 nan 0.000 0.495 451 G N 0.685 109.474 108.800 -0.018 0.000 2.513 451 G HA2 -0.224 3.737 3.960 0.000 0.000 0.227 451 G HA3 -0.224 3.737 3.960 0.000 0.000 0.227 451 G C -0.835 174.056 174.900 -0.015 0.000 1.176 451 G CA -0.607 44.483 45.100 -0.017 0.000 0.967 451 G HN 0.594 nan 8.290 nan 0.000 0.587 452 N N 1.108 119.797 118.700 -0.018 0.000 2.419 452 N HA 0.529 5.269 4.740 0.000 0.000 0.277 452 N C -0.530 174.970 175.510 -0.016 0.000 1.006 452 N CA -0.429 52.613 53.050 -0.014 0.000 0.923 452 N CB 1.401 39.873 38.487 -0.025 0.000 1.140 452 N HN 0.400 nan 8.380 nan 0.000 0.488 453 I N 2.599 123.180 120.570 0.019 0.000 2.328 453 I HA 0.115 4.285 4.170 0.000 0.000 0.287 453 I C 0.301 176.407 176.117 -0.017 0.000 1.012 453 I CA -0.933 60.362 61.300 -0.009 0.000 1.195 453 I CB 0.499 38.524 38.000 0.041 0.000 1.350 453 I HN 0.483 nan 8.210 nan 0.000 0.464 454 D N 4.842 125.166 120.400 -0.126 0.000 2.358 454 D HA 0.050 4.690 4.640 0.000 0.000 0.244 454 D C 1.095 177.148 176.300 -0.412 0.000 1.163 454 D CA -0.610 53.305 54.000 -0.141 0.000 0.945 454 D CB 1.232 41.968 40.800 -0.106 0.000 1.152 454 D HN 0.303 nan 8.370 nan 0.000 0.451 455 L N 0.258 121.287 121.223 -0.322 0.000 2.083 455 L HA -0.079 4.261 4.340 0.000 0.000 0.209 455 L C 2.044 178.691 176.870 -0.370 0.000 1.083 455 L CA 1.843 56.365 54.840 -0.530 0.000 0.752 455 L CB -0.989 41.036 42.059 -0.057 0.000 0.899 455 L HN 0.650 nan 8.230 nan 0.000 0.433 456 K N -0.628 119.650 120.400 -0.204 0.000 2.020 456 K HA -0.320 4.000 4.320 0.000 0.000 0.212 456 K C 2.281 178.788 176.600 -0.154 0.000 1.050 456 K CA 2.122 58.333 56.287 -0.127 0.000 0.929 456 K CB -0.302 32.145 32.500 -0.088 0.000 0.714 456 K HN 0.480 nan 8.250 nan 0.000 0.443 457 Q N 0.393 120.071 119.800 -0.203 0.000 2.061 457 Q HA -0.123 4.218 4.340 0.000 0.000 0.204 457 Q C 1.796 177.657 176.000 -0.232 0.000 0.984 457 Q CA 2.238 57.929 55.803 -0.186 0.000 0.846 457 Q CB -0.554 28.075 28.738 -0.182 0.000 0.902 457 Q HN 0.411 nan 8.270 nan 0.000 0.421 458 A N 0.270 122.807 122.820 -0.471 0.000 1.940 458 A HA -0.170 4.151 4.320 0.000 0.000 0.219 458 A C 2.177 179.727 177.584 -0.057 0.000 1.176 458 A CA 1.649 53.384 52.037 -0.503 0.000 0.631 458 A CB -0.797 17.302 19.000 -1.502 0.000 0.814 458 A HN 0.517 nan 8.150 nan 0.000 0.446 459 I N -0.781 119.782 120.570 -0.012 0.000 2.163 459 I HA -0.257 3.913 4.170 0.000 0.000 0.240 459 I C 2.584 178.743 176.117 0.069 0.000 1.081 459 I CA 1.765 63.142 61.300 0.129 0.000 1.353 459 I CB -0.395 37.655 38.000 0.084 0.000 1.054 459 I HN 0.583 nan 8.210 nan 0.000 0.407 460 E N 1.206 121.413 120.200 0.012 0.000 2.070 460 E HA -0.264 4.086 4.350 0.000 0.000 0.197 460 E C 1.738 178.361 176.600 0.039 0.000 1.004 460 E CA 2.042 58.453 56.400 0.019 0.000 0.805 460 E CB 0.024 29.715 29.700 -0.017 0.000 0.744 460 E HN 0.516 nan 8.360 nan 0.000 0.451 461 S N -0.467 115.248 115.700 0.024 0.000 2.572 461 S HA 0.160 4.630 4.470 0.000 0.000 0.228 461 S C 0.483 175.142 174.600 0.099 0.000 0.963 461 S CA 0.229 58.457 58.200 0.048 0.000 0.939 461 S CB 0.631 63.834 63.200 0.005 0.000 0.804 461 S HN 0.204 nan 8.310 nan 0.000 0.480 462 S N 2.406 118.186 115.700 0.132 0.000 3.524 462 S HA -0.186 4.284 4.470 0.000 0.000 0.377 462 S C -0.267 174.391 174.600 0.097 0.000 0.949 462 S CA 0.338 58.651 58.200 0.188 0.000 1.264 462 S CB -1.820 61.536 63.200 0.260 0.000 0.918 462 S HN 0.737 nan 8.310 nan 0.000 0.517 463 D N 1.414 121.876 120.400 0.103 0.000 2.349 463 D HA 0.098 4.738 4.640 0.000 0.000 0.266 463 D C 1.378 177.686 176.300 0.012 0.000 1.293 463 D CA -0.225 53.760 54.000 -0.026 0.000 0.926 463 D CB 0.353 41.116 40.800 -0.062 0.000 1.090 463 D HN 0.472 nan 8.370 nan 0.000 0.502 464 N N 3.605 122.141 118.700 -0.273 0.000 2.149 464 N HA -0.134 4.607 4.740 0.000 0.000 0.188 464 N C 1.762 177.008 175.510 -0.441 0.000 1.019 464 N CA 0.810 53.571 53.050 -0.482 0.000 0.857 464 N CB 0.065 38.016 38.487 -0.893 0.000 0.997 464 N HN 0.589 nan 8.380 nan 0.000 0.426 465 I N -0.370 120.000 120.570 -0.334 0.000 2.233 465 I HA -0.217 3.953 4.170 0.000 0.000 0.243 465 I C 2.019 177.895 176.117 -0.401 0.000 1.093 465 I CA 0.597 61.690 61.300 -0.346 0.000 1.380 465 I CB -0.316 37.482 38.000 -0.336 0.000 1.067 465 I HN -0.038 nan 8.210 nan 0.000 0.413 466 F N 1.694 121.379 119.950 -0.442 0.000 2.087 466 F HA -0.316 4.211 4.527 0.000 0.000 0.299 466 F C 2.097 177.577 175.800 -0.534 0.000 1.100 466 F CA 1.978 59.666 58.000 -0.518 0.000 1.226 466 F CB -0.378 38.288 39.000 -0.557 0.000 0.983 466 F HN -0.101 nan 8.300 nan 0.000 0.479 467 F N -0.271 119.714 119.950 0.058 0.000 2.293 467 F HA 0.051 4.578 4.527 0.000 0.000 0.297 467 F C 2.474 178.249 175.800 -0.041 0.000 1.089 467 F CA 0.677 58.712 58.000 0.058 0.000 1.377 467 F CB -1.085 38.031 39.000 0.194 0.000 1.051 467 F HN 0.036 nan 8.300 nan 0.000 0.511 468 A N 0.590 123.464 122.820 0.090 0.000 1.940 468 A HA -0.203 4.117 4.320 0.000 0.000 0.219 468 A C 2.273 179.809 177.584 -0.081 0.000 1.176 468 A CA 1.640 53.756 52.037 0.131 0.000 0.631 468 A CB -0.572 18.514 19.000 0.143 0.000 0.814 468 A HN 0.316 nan 8.150 nan 0.000 0.446 469 R N -1.015 119.231 120.500 -0.423 0.000 2.093 469 R HA 0.001 4.341 4.340 0.000 0.000 0.224 469 R C 2.017 178.062 176.300 -0.425 0.000 1.101 469 R CA 1.135 56.858 56.100 -0.628 0.000 0.979 469 R CB -0.479 28.987 30.300 -1.391 0.000 0.877 469 R HN 0.373 nan 8.270 nan 0.000 0.441 470 V N 1.291 120.983 119.914 -0.371 0.000 2.392 470 V HA -0.275 3.845 4.120 0.000 0.000 0.249 470 V C 2.404 178.488 176.094 -0.017 0.000 1.059 470 V CA 2.091 64.324 62.300 -0.112 0.000 1.051 470 V CB -0.606 31.223 31.823 0.010 0.000 0.658 470 V HN 0.406 nan 8.190 nan 0.000 0.455 471 A N -0.715 122.075 122.820 -0.050 0.000 1.929 471 A HA -0.065 4.256 4.320 0.000 0.000 0.216 471 A C 2.169 179.678 177.584 -0.125 0.000 1.176 471 A CA 1.357 53.292 52.037 -0.169 0.000 0.628 471 A CB -0.394 18.349 19.000 -0.429 0.000 0.816 471 A HN 0.506 nan 8.150 nan 0.000 0.444 472 L N -0.993 120.195 121.223 -0.059 0.000 2.156 472 L HA -0.137 4.203 4.340 0.000 0.000 0.208 472 L C 2.536 179.420 176.870 0.024 0.000 1.095 472 L CA 1.562 56.414 54.840 0.020 0.000 0.770 472 L CB -0.284 41.843 42.059 0.113 0.000 0.914 472 L HN 0.550 nan 8.230 nan 0.000 0.439 473 E N 0.649 120.850 120.200 0.002 0.000 2.072 473 E HA -0.192 4.158 4.350 0.000 0.000 0.191 473 E C 2.250 178.881 176.600 0.051 0.000 0.985 473 E CA 1.010 57.430 56.400 0.034 0.000 0.801 473 E CB -0.065 29.664 29.700 0.047 0.000 0.750 473 E HN 0.357 nan 8.360 nan 0.000 0.452 474 L N -0.075 121.185 121.223 0.063 0.000 2.083 474 L HA 0.041 4.381 4.340 0.000 0.000 0.209 474 L C 1.093 178.018 176.870 0.091 0.000 1.083 474 L CA 0.699 55.596 54.840 0.096 0.000 0.752 474 L CB -0.626 41.534 42.059 0.169 0.000 0.899 474 L HN 0.386 nan 8.230 nan 0.000 0.433 475 G N -0.896 107.948 108.800 0.073 0.000 2.862 475 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 475 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 475 G C 0.730 175.692 174.900 0.103 0.000 1.134 475 G CA 0.021 45.163 45.100 0.070 0.000 0.791 475 G HN 0.305 nan 8.290 nan 0.000 0.592 476 S N 1.306 117.056 115.700 0.083 0.000 2.393 476 S HA -0.293 4.177 4.470 0.000 0.000 0.234 476 S C 2.106 176.788 174.600 0.137 0.000 1.064 476 S CA 2.292 60.560 58.200 0.114 0.000 1.088 476 S CB -0.318 62.923 63.200 0.068 0.000 0.939 476 S HN 0.934 nan 8.310 nan 0.000 0.448 477 K N 1.181 121.637 120.400 0.094 0.000 1.978 477 K HA -0.073 4.247 4.320 0.000 0.000 0.214 477 K C 2.559 179.209 176.600 0.083 0.000 1.049 477 K CA 1.841 58.172 56.287 0.075 0.000 0.939 477 K CB -0.286 32.246 32.500 0.052 0.000 0.721 477 K HN 0.415 nan 8.250 nan 0.000 0.441 478 K N 0.065 120.521 120.400 0.094 0.000 2.044 478 K HA -0.186 4.134 4.320 0.000 0.000 0.210 478 K C 2.039 178.707 176.600 0.114 0.000 1.049 478 K CA 1.626 57.967 56.287 0.089 0.000 0.927 478 K CB -0.296 32.261 32.500 0.095 0.000 0.713 478 K HN 0.056 nan 8.250 nan 0.000 0.443 479 F N 2.183 122.142 119.950 0.016 0.000 2.102 479 F HA -0.219 4.309 4.527 0.001 0.000 0.298 479 F C 2.438 178.242 175.800 0.005 0.000 1.105 479 F CA 1.740 59.749 58.000 0.014 0.000 1.239 479 F CB -0.190 38.823 39.000 0.022 0.000 0.991 479 F HN 0.114 nan 8.300 nan 0.000 0.474 480 E N 0.155 120.396 120.200 0.067 0.000 2.017 480 E HA -0.304 4.046 4.350 0.000 0.000 0.193 480 E C 2.299 178.851 176.600 -0.079 0.000 0.997 480 E CA 1.447 57.833 56.400 -0.023 0.000 0.804 480 E CB -0.231 29.496 29.700 0.046 0.000 0.757 480 E HN 0.197 nan 8.360 nan 0.000 0.448 481 K N 0.667 121.048 120.400 -0.033 0.000 2.015 481 K HA -0.110 4.210 4.320 0.000 0.000 0.216 481 K C 1.018 177.568 176.600 -0.084 0.000 1.052 481 K CA 1.587 57.851 56.287 -0.039 0.000 0.937 481 K CB -1.177 31.316 32.500 -0.012 0.000 0.719 481 K HN 0.258 nan 8.250 nan 0.000 0.446 485 K N 1.334 121.665 120.400 -0.114 0.000 2.148 485 K HA 0.070 4.391 4.320 0.000 0.000 0.204 485 K C 1.491 177.993 176.600 -0.164 0.000 1.050 485 K CA 1.173 57.394 56.287 -0.111 0.000 0.942 485 K CB 0.089 32.532 32.500 -0.095 0.000 0.724 485 K HN 0.195 nan 8.250 nan 0.000 0.446 486 L N -0.569 120.536 121.223 -0.197 0.000 2.478 486 L HA 0.088 4.428 4.340 0.000 0.000 0.223 486 L C 1.246 177.891 176.870 -0.375 0.000 1.140 486 L CA 0.699 55.381 54.840 -0.263 0.000 0.842 486 L CB 0.025 41.943 42.059 -0.235 0.000 0.953 486 L HN 0.602 nan 8.230 nan 0.000 0.452 487 G N -0.473 108.156 108.800 -0.284 0.000 2.179 487 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 487 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 487 G C 0.217 175.061 174.900 -0.094 0.000 0.990 487 G CA -0.126 44.812 45.100 -0.269 0.000 0.646 487 G HN 0.054 nan 8.290 nan 0.000 0.517 488 V N 0.830 120.681 119.914 -0.105 0.000 2.450 488 V HA 0.494 4.614 4.120 0.000 0.000 0.281 488 V C 1.704 177.807 176.094 0.014 0.000 1.019 488 V CA 1.444 63.723 62.300 -0.036 0.000 1.062 488 V CB 0.405 32.180 31.823 -0.080 0.000 0.979 488 V HN 1.897 nan 8.190 nan 0.000 0.477 489 G N 3.519 112.364 108.800 0.074 0.000 2.231 489 G HA2 -0.152 3.808 3.960 0.000 0.000 0.206 489 G HA3 -0.152 3.808 3.960 0.000 0.000 0.206 489 G C 0.077 175.042 174.900 0.109 0.000 0.996 489 G CA 0.007 45.154 45.100 0.079 0.000 0.645 489 G HN 0.625 nan 8.290 nan 0.000 0.498 490 E N 0.647 120.942 120.200 0.159 0.000 2.385 490 E HA 0.431 4.782 4.350 0.000 0.000 0.254 490 E C -0.833 175.879 176.600 0.188 0.000 1.228 490 E CA -0.715 55.797 56.400 0.187 0.000 0.956 490 E CB 0.564 30.433 29.700 0.282 0.000 1.116 490 E HN 0.159 nan 8.360 nan 0.000 0.507 491 D N 1.043 121.518 120.400 0.125 0.000 2.312 491 D HA 0.174 4.814 4.640 0.000 0.000 0.252 491 D C -0.246 176.044 176.300 -0.016 0.000 1.150 491 D CA 0.020 54.049 54.000 0.049 0.000 0.870 491 D CB 0.513 41.310 40.800 -0.006 0.000 1.153 491 D HN 0.231 nan 8.370 nan 0.000 0.457 492 I N 4.954 125.510 120.570 -0.024 0.000 2.421 492 I HA 0.048 4.218 4.170 0.000 0.000 0.291 492 I C -1.466 174.453 176.117 -0.330 0.000 1.089 492 I CA -1.334 59.811 61.300 -0.257 0.000 1.354 492 I CB 0.448 38.481 38.000 0.055 0.000 1.413 492 I HN 0.072 nan 8.210 nan 0.000 0.513 493 P HA 0.055 nan 4.420 nan 0.000 0.235 493 P C -0.181 176.996 177.300 -0.206 0.000 1.765 493 P CA 0.191 63.054 63.100 -0.395 0.000 1.034 493 P CB 0.351 31.737 31.700 -0.522 0.000 1.984 494 S N 1.284 116.957 115.700 -0.045 0.000 2.786 494 S HA 0.412 4.882 4.470 0.000 0.000 0.307 494 S C 0.298 174.961 174.600 0.106 0.000 1.121 494 S CA -0.577 57.694 58.200 0.119 0.000 0.975 494 S CB 0.876 64.291 63.200 0.358 0.000 1.220 494 S HN 0.229 nan 8.310 nan 0.000 0.550 495 D N -0.148 120.371 120.400 0.197 0.000 2.501 495 D HA 0.210 4.850 4.640 0.000 0.000 0.226 495 D C -0.605 175.857 176.300 0.270 0.000 1.198 495 D CA -0.065 54.062 54.000 0.211 0.000 0.830 495 D CB -0.239 40.700 40.800 0.230 0.000 1.014 495 D HN 0.328 nan 8.370 nan 0.000 0.496 496 Y N 0.527 120.819 120.300 -0.014 0.000 2.513 496 Y HA 0.417 4.967 4.550 0.000 0.000 0.340 496 Y C -2.867 172.804 175.900 -0.381 0.000 1.055 496 Y CA -2.276 55.706 58.100 -0.197 0.000 1.020 496 Y CB 2.466 40.760 38.460 -0.278 0.000 1.301 496 Y HN -0.223 nan 8.280 nan 0.000 0.453 497 P HA 0.247 nan 4.420 nan 0.000 0.286 497 P C -1.406 175.461 177.300 -0.722 0.000 1.321 497 P CA 0.395 63.058 63.100 -0.729 0.000 0.790 497 P CB 0.046 31.354 31.700 -0.652 0.000 0.897 498 F N 2.511 122.417 119.950 -0.075 0.000 2.436 498 F HA 0.324 4.852 4.527 0.000 0.000 0.340 498 F C 0.895 176.700 175.800 0.007 0.000 1.113 498 F CA -1.045 57.012 58.000 0.096 0.000 1.022 498 F CB 1.089 40.222 39.000 0.222 0.000 1.128 498 F HN 0.241 nan 8.300 nan 0.000 0.466 499 Y N 3.115 123.560 120.300 0.243 0.000 2.610 499 Y HA -0.051 4.499 4.550 0.001 0.000 0.332 499 Y C 1.000 176.998 175.900 0.165 0.000 1.201 499 Y CA -0.238 57.951 58.100 0.147 0.000 1.465 499 Y CB 0.183 38.712 38.460 0.114 0.000 1.283 499 Y HN 0.550 nan 8.280 nan 0.000 0.563 500 N N 2.323 121.165 118.700 0.237 0.000 2.415 500 N HA 0.187 4.927 4.740 0.000 0.000 0.248 500 N C -0.527 175.101 175.510 0.197 0.000 1.271 500 N CA -0.219 52.947 53.050 0.195 0.000 0.913 500 N CB 0.712 39.279 38.487 0.134 0.000 1.129 500 N HN 0.647 nan 8.380 nan 0.000 0.444 501 A N 0.963 123.879 122.820 0.160 0.000 2.445 501 A HA 0.125 4.446 4.320 0.000 0.000 0.242 501 A C 0.222 177.866 177.584 0.100 0.000 1.075 501 A CA -0.375 51.736 52.037 0.124 0.000 0.777 501 A CB 0.030 19.085 19.000 0.092 0.000 1.013 501 A HN 0.698 nan 8.150 nan 0.000 0.493 502 Q N 1.533 121.383 119.800 0.084 0.000 2.390 502 Q HA 0.584 4.924 4.340 0.000 0.000 0.249 502 Q C -0.663 175.367 176.000 0.050 0.000 0.996 502 Q CA 0.370 56.212 55.803 0.066 0.000 0.899 502 Q CB 0.975 29.747 28.738 0.057 0.000 1.216 502 Q HN 0.661 nan 8.270 nan 0.000 0.465 509 D N 0.853 121.249 120.400 -0.006 0.000 2.347 509 D HA 0.008 4.648 4.640 0.000 0.000 0.213 509 D C 0.714 176.995 176.300 -0.030 0.000 0.985 509 D CA 0.477 54.473 54.000 -0.007 0.000 0.879 509 D CB 0.266 41.064 40.800 -0.003 0.000 0.919 509 D HN 0.241 nan 8.370 nan 0.000 0.526 510 N N 1.883 120.548 118.700 -0.059 0.000 2.430 510 N HA -0.043 4.697 4.740 0.000 0.000 0.265 510 N C 0.840 176.272 175.510 -0.130 0.000 1.100 510 N CA 0.127 53.115 53.050 -0.103 0.000 0.961 510 N CB 1.337 39.744 38.487 -0.133 0.000 1.075 510 N HN 0.002 nan 8.380 nan 0.000 0.478 511 E N 3.305 123.427 120.200 -0.129 0.000 2.070 511 E HA -0.212 4.139 4.350 0.000 0.000 0.197 511 E C 1.562 178.012 176.600 -0.250 0.000 1.004 511 E CA 1.474 57.809 56.400 -0.108 0.000 0.805 511 E CB 0.078 29.779 29.700 0.002 0.000 0.744 511 E HN 0.717 nan 8.360 nan 0.000 0.451 512 I N 0.883 121.126 120.570 -0.544 0.000 2.361 512 I HA -0.264 3.906 4.170 0.000 0.000 0.251 512 I C 2.477 178.394 176.117 -0.333 0.000 1.133 512 I CA 0.744 61.638 61.300 -0.677 0.000 1.413 512 I CB -0.155 37.332 38.000 -0.854 0.000 1.073 512 I HN 0.168 nan 8.210 nan 0.000 0.424 513 L N 0.241 121.307 121.223 -0.261 0.000 2.109 513 L HA -0.181 4.159 4.340 0.000 0.000 0.207 513 L C 2.464 179.254 176.870 -0.134 0.000 1.086 513 L CA 1.056 55.790 54.840 -0.177 0.000 0.760 513 L CB -0.048 41.928 42.059 -0.138 0.000 0.910 513 L HN 0.301 nan 8.230 nan 0.000 0.437 514 L N -0.760 120.384 121.223 -0.131 0.000 2.005 514 L HA -0.194 4.146 4.340 0.000 0.000 0.207 514 L C 2.695 179.459 176.870 -0.177 0.000 1.072 514 L CA 1.470 56.204 54.840 -0.177 0.000 0.744 514 L CB -0.374 41.594 42.059 -0.151 0.000 0.895 514 L HN 0.282 nan 8.230 nan 0.000 0.433 515 A N 0.141 122.945 122.820 -0.025 0.000 1.869 515 A HA -0.311 4.009 4.320 0.000 0.000 0.218 515 A C 1.818 179.521 177.584 0.198 0.000 1.203 515 A CA 2.333 54.473 52.037 0.172 0.000 0.638 515 A CB -0.931 18.325 19.000 0.426 0.000 0.831 515 A HN 0.553 nan 8.150 nan 0.000 0.450 516 D N -0.323 120.113 120.400 0.060 0.000 2.218 516 D HA -0.058 4.582 4.640 0.000 0.000 0.204 516 D C 2.189 178.180 176.300 -0.516 0.000 0.976 516 D CA 1.389 55.201 54.000 -0.312 0.000 0.853 516 D CB -0.340 40.360 40.800 -0.166 0.000 0.939 516 D HN 0.401 nan 8.370 nan 0.000 0.481 517 S N -0.010 115.551 115.700 -0.232 0.000 2.406 517 S HA -0.042 4.428 4.470 0.000 0.000 0.228 517 S C 2.133 176.685 174.600 -0.079 0.000 1.020 517 S CA 0.926 59.048 58.200 -0.130 0.000 0.965 517 S CB -0.388 62.791 63.200 -0.036 0.000 0.798 517 S HN 0.405 nan 8.310 nan 0.000 0.488 518 G N 0.997 109.719 108.800 -0.130 0.000 2.475 518 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 518 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 518 G C 0.926 175.976 174.900 0.249 0.000 1.125 518 G CA 1.143 46.264 45.100 0.036 0.000 0.755 518 G HN 0.778 nan 8.290 nan 0.000 0.565 519 Y N -2.486 117.877 120.300 0.105 0.000 2.706 519 Y HA 0.515 5.065 4.550 0.000 0.000 0.255 519 Y C 1.125 177.080 175.900 0.092 0.000 1.163 519 Y CA -0.906 57.254 58.100 0.100 0.000 1.174 519 Y CB -0.179 38.365 38.460 0.140 0.000 1.200 519 Y HN 0.215 nan 8.280 nan 0.000 0.544 520 G N 1.758 110.488 108.800 -0.117 0.000 2.289 520 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 520 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 520 G C -0.091 174.734 174.900 -0.126 0.000 1.089 520 G CA 0.351 45.402 45.100 -0.082 0.000 0.939 520 G HN 0.600 nan 8.290 nan 0.000 0.499 521 Q N -1.076 118.537 119.800 -0.312 0.000 2.038 521 Q HA 0.359 4.699 4.340 0.000 0.000 0.240 521 Q C 1.307 177.204 176.000 -0.173 0.000 0.831 521 Q CA 0.148 55.826 55.803 -0.209 0.000 1.068 521 Q CB 1.075 29.670 28.738 -0.239 0.000 1.241 521 Q HN 0.599 nan 8.270 nan 0.000 0.435 522 G N 0.367 109.082 108.800 -0.142 0.000 2.945 522 G HA2 0.138 4.098 3.960 0.000 0.000 0.156 522 G HA3 0.138 4.098 3.960 0.000 0.000 0.156 522 G C 0.556 175.429 174.900 -0.044 0.000 1.375 522 G CA -0.065 44.978 45.100 -0.095 0.000 1.039 522 G HN 0.019 nan 8.290 nan 0.000 0.586 523 E N -0.521 119.666 120.200 -0.022 0.000 2.526 523 E HA 0.222 4.572 4.350 0.000 0.000 0.208 523 E C 0.543 177.153 176.600 0.017 0.000 0.997 523 E CA -0.283 56.114 56.400 -0.005 0.000 0.961 523 E CB 0.659 30.352 29.700 -0.011 0.000 1.030 523 E HN 0.320 nan 8.360 nan 0.000 0.483 524 I N 2.215 122.802 120.570 0.028 0.000 2.556 524 I HA 0.046 4.216 4.170 0.000 0.000 0.284 524 I C 0.186 176.331 176.117 0.045 0.000 1.114 524 I CA 0.150 61.475 61.300 0.042 0.000 1.418 524 I CB 0.430 38.464 38.000 0.057 0.000 1.394 524 I HN -0.220 nan 8.210 nan 0.000 0.552 525 L N 7.693 128.948 121.223 0.053 0.000 2.346 525 L HA 0.664 5.004 4.340 0.000 0.000 0.274 525 L C -0.466 176.453 176.870 0.082 0.000 1.007 525 L CA -0.607 54.275 54.840 0.071 0.000 0.818 525 L CB 1.976 44.076 42.059 0.069 0.000 1.284 525 L HN 0.475 nan 8.230 nan 0.000 0.424 526 I N 1.535 122.165 120.570 0.099 0.000 2.802 526 I HA 0.280 4.450 4.170 0.000 0.000 0.298 526 I C -0.575 175.634 176.117 0.153 0.000 1.176 526 I CA -0.709 60.655 61.300 0.106 0.000 1.025 526 I CB 2.409 40.441 38.000 0.053 0.000 1.243 526 I HN 0.625 nan 8.210 nan 0.000 0.424 527 N N 5.111 123.914 118.700 0.172 0.000 2.530 527 N HA 0.186 4.927 4.740 0.000 0.000 0.273 527 N C -2.110 173.500 175.510 0.167 0.000 1.173 527 N CA -1.197 51.975 53.050 0.205 0.000 0.967 527 N CB 2.044 40.675 38.487 0.240 0.000 1.109 527 N HN 0.229 nan 8.380 nan 0.000 0.453 528 P HA -0.167 nan 4.420 nan 0.000 0.214 528 P C 1.538 178.895 177.300 0.095 0.000 1.163 528 P CA 0.975 64.237 63.100 0.269 0.000 0.889 528 P CB 0.250 32.149 31.700 0.331 0.000 0.790 529 V N -0.259 119.635 119.914 -0.034 0.000 2.332 529 V HA -0.298 3.822 4.120 0.000 0.000 0.248 529 V C 2.741 178.785 176.094 -0.084 0.000 1.055 529 V CA 2.193 64.389 62.300 -0.173 0.000 1.038 529 V CB -1.314 30.145 31.823 -0.606 0.000 0.651 529 V HN 0.200 nan 8.190 nan 0.000 0.450 530 Q N -0.097 119.680 119.800 -0.040 0.000 2.061 530 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 530 Q C 2.169 178.193 176.000 0.041 0.000 0.984 530 Q CA 2.251 58.109 55.803 0.092 0.000 0.846 530 Q CB -0.258 28.572 28.738 0.155 0.000 0.902 530 Q HN 0.650 nan 8.270 nan 0.000 0.421 531 I N 0.455 121.034 120.570 0.015 0.000 2.226 531 I HA -0.305 3.865 4.170 0.000 0.000 0.245 531 I C 2.375 178.509 176.117 0.029 0.000 1.100 531 I CA 0.933 62.227 61.300 -0.011 0.000 1.374 531 I CB -0.291 37.622 38.000 -0.144 0.000 1.057 531 I HN 0.346 nan 8.210 nan 0.000 0.413 532 L N 0.100 121.319 121.223 -0.008 0.000 2.046 532 L HA -0.232 4.108 4.340 0.000 0.000 0.208 532 L C 2.736 179.638 176.870 0.053 0.000 1.077 532 L CA 1.475 56.313 54.840 -0.003 0.000 0.747 532 L CB -0.262 41.792 42.059 -0.007 0.000 0.896 532 L HN 0.245 nan 8.230 nan 0.000 0.432 533 S N 0.063 115.795 115.700 0.053 0.000 2.370 533 S HA -0.193 4.277 4.470 0.000 0.000 0.226 533 S C 1.836 176.450 174.600 0.023 0.000 1.033 533 S CA 1.416 59.659 58.200 0.073 0.000 1.011 533 S CB -0.285 63.016 63.200 0.168 0.000 0.852 533 S HN 0.341 nan 8.310 nan 0.000 0.457 534 I N -0.194 120.381 120.570 0.008 0.000 2.202 534 I HA -0.181 3.989 4.170 0.000 0.000 0.242 534 I C 2.060 178.174 176.117 -0.005 0.000 1.091 534 I CA 1.339 62.609 61.300 -0.050 0.000 1.368 534 I CB -0.431 37.523 38.000 -0.075 0.000 1.058 534 I HN 0.233 nan 8.210 nan 0.000 0.410 535 Y N 1.307 121.549 120.300 -0.096 0.000 2.224 535 Y HA -0.265 4.285 4.550 0.000 0.000 0.289 535 Y C 3.055 178.895 175.900 -0.100 0.000 1.146 535 Y CA 1.557 59.609 58.100 -0.081 0.000 1.182 535 Y CB -0.847 37.579 38.460 -0.057 0.000 0.983 535 Y HN 0.277 nan 8.280 nan 0.000 0.524 536 S N -0.059 115.676 115.700 0.058 0.000 2.420 536 S HA -0.267 4.203 4.470 0.000 0.000 0.237 536 S C 2.218 176.775 174.600 -0.072 0.000 1.023 536 S CA 0.891 59.064 58.200 -0.046 0.000 0.991 536 S CB -0.860 62.324 63.200 -0.026 0.000 0.792 536 S HN 0.369 nan 8.310 nan 0.000 0.488 537 A N 1.599 124.386 122.820 -0.055 0.000 2.131 537 A HA 0.111 4.431 4.320 0.000 0.000 0.220 537 A C 2.151 179.695 177.584 -0.067 0.000 1.158 537 A CA 1.260 53.259 52.037 -0.064 0.000 0.665 537 A CB -0.841 18.111 19.000 -0.081 0.000 0.795 537 A HN 0.624 nan 8.150 nan 0.000 0.460 538 L N -1.030 120.148 121.223 -0.074 0.000 2.376 538 L HA -0.043 4.297 4.340 0.000 0.000 0.219 538 L C 1.318 178.156 176.870 -0.052 0.000 1.133 538 L CA 0.727 55.538 54.840 -0.048 0.000 0.816 538 L CB -0.096 41.958 42.059 -0.008 0.000 0.933 538 L HN 0.272 nan 8.230 nan 0.000 0.449 539 E N -0.877 119.256 120.200 -0.111 0.000 2.693 539 E HA 0.131 4.481 4.350 0.000 0.000 0.214 539 E C -0.158 176.391 176.600 -0.084 0.000 0.990 539 E CA 0.096 56.431 56.400 -0.109 0.000 1.047 539 E CB 0.377 29.941 29.700 -0.227 0.000 1.039 539 E HN 0.362 nan 8.360 nan 0.000 0.475 540 N N 1.829 120.491 118.700 -0.062 0.000 2.588 540 N HA 0.011 4.751 4.740 0.000 0.000 0.298 540 N C -0.717 174.779 175.510 -0.023 0.000 1.718 540 N CA -0.059 52.966 53.050 -0.042 0.000 0.888 540 N CB 0.009 38.472 38.487 -0.039 0.000 1.389 540 N HN -0.106 nan 8.380 nan 0.000 0.491 541 N N 0.913 119.601 118.700 -0.019 0.000 2.714 541 N HA -0.190 4.551 4.740 0.000 0.000 0.252 541 N C 0.755 176.254 175.510 -0.018 0.000 1.014 541 N CA 1.305 54.348 53.050 -0.012 0.000 0.735 541 N CB -1.682 36.803 38.487 -0.004 0.000 0.924 541 N HN 0.712 nan 8.380 nan 0.000 0.540 542 G N -0.854 107.929 108.800 -0.028 0.000 2.203 542 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 542 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 542 G C -0.067 174.807 174.900 -0.043 0.000 1.012 542 G CA 0.551 45.627 45.100 -0.039 0.000 0.749 542 G HN 0.624 nan 8.290 nan 0.000 0.512 543 N N -0.507 118.173 118.700 -0.033 0.000 2.319 543 N HA 0.626 5.366 4.740 0.000 0.000 0.305 543 N C -0.187 175.310 175.510 -0.022 0.000 1.103 543 N CA -0.534 52.501 53.050 -0.024 0.000 0.815 543 N CB 1.627 40.115 38.487 0.002 0.000 1.288 543 N HN 0.145 nan 8.380 nan 0.000 0.493 544 I N 1.637 122.193 120.570 -0.022 0.000 2.339 544 I HA 0.210 4.380 4.170 0.000 0.000 0.290 544 I C 0.049 176.249 176.117 0.137 0.000 0.994 544 I CA -0.611 60.692 61.300 0.005 0.000 1.191 544 I CB 0.993 38.913 38.000 -0.132 0.000 1.343 544 I HN 0.201 nan 8.210 nan 0.000 0.458 545 N N 4.149 122.950 118.700 0.168 0.000 2.509 545 N HA 0.399 5.139 4.740 0.000 0.000 0.287 545 N C -0.236 175.462 175.510 0.314 0.000 1.121 545 N CA -0.347 52.832 53.050 0.215 0.000 0.977 545 N CB 2.135 40.717 38.487 0.158 0.000 1.167 545 N HN 0.675 nan 8.380 nan 0.000 0.476 546 A N 3.462 126.446 122.820 0.273 0.000 2.548 546 A HA 0.147 4.467 4.320 0.000 0.000 0.247 546 A C -2.031 175.727 177.584 0.290 0.000 1.067 546 A CA -0.561 51.590 52.037 0.190 0.000 0.757 546 A CB -0.377 18.626 19.000 0.005 0.000 0.996 546 A HN 0.407 nan 8.150 nan 0.000 0.504 547 P HA 0.372 nan 4.420 nan 0.000 0.285 547 P C -1.041 176.477 177.300 0.363 0.000 1.259 547 P CA 0.289 63.552 63.100 0.271 0.000 0.794 547 P CB 1.133 32.932 31.700 0.165 0.000 0.940 548 H N 2.411 121.563 119.070 0.136 0.000 3.042 548 H HA 0.250 4.806 4.556 0.001 0.000 0.346 548 H C -0.376 175.015 175.328 0.105 0.000 1.294 548 H CA -0.957 55.176 56.048 0.142 0.000 1.141 548 H CB 0.675 30.491 29.762 0.091 0.000 1.872 548 H HN 0.163 nan 8.280 nan 0.000 0.541 549 L N -0.643 120.643 121.223 0.105 0.000 2.766 549 L HA 0.440 4.780 4.340 0.000 0.000 0.242 549 L C -0.051 176.821 176.870 0.003 0.000 1.136 549 L CA -0.051 54.782 54.840 -0.011 0.000 0.933 549 L CB -0.494 41.551 42.059 -0.024 0.000 1.241 549 L HN 0.350 nan 8.230 nan 0.000 0.522 550 L N 0.750 122.022 121.223 0.082 0.000 2.295 550 L HA 0.422 4.762 4.340 0.000 0.000 0.285 550 L C 1.340 178.258 176.870 0.079 0.000 1.035 550 L CA -0.608 54.245 54.840 0.022 0.000 0.806 550 L CB 1.819 43.847 42.059 -0.053 0.000 1.214 550 L HN -0.057 nan 8.230 nan 0.000 0.426 551 K N 1.834 122.243 120.400 0.015 0.000 2.097 551 K HA -0.182 4.138 4.320 0.000 0.000 0.206 551 K C 1.228 177.852 176.600 0.040 0.000 1.049 551 K CA 1.873 58.178 56.287 0.030 0.000 0.933 551 K CB -0.005 32.490 32.500 -0.008 0.000 0.717 551 K HN 0.768 nan 8.250 nan 0.000 0.442 552 D N -1.559 118.845 120.400 0.006 0.000 2.340 552 D HA -0.022 4.618 4.640 0.000 0.000 0.220 552 D C -0.306 175.992 176.300 -0.003 0.000 1.039 552 D CA 0.074 54.072 54.000 -0.002 0.000 0.866 552 D CB -0.295 40.491 40.800 -0.023 0.000 0.913 552 D HN -0.130 nan 8.370 nan 0.000 0.523 553 T N 1.328 115.894 114.554 0.020 0.000 2.870 553 T HA 0.097 4.447 4.350 0.000 0.000 0.300 553 T C 0.276 174.907 174.700 -0.115 0.000 0.989 553 T CA -0.461 61.615 62.100 -0.040 0.000 1.139 553 T CB 0.750 69.603 68.868 -0.023 0.000 0.920 553 T HN 0.081 nan 8.240 nan 0.000 0.537 554 K N 3.962 124.290 120.400 -0.121 0.000 2.368 554 K HA 0.139 4.459 4.320 0.000 0.000 0.282 554 K C 0.262 176.750 176.600 -0.186 0.000 1.035 554 K CA -0.695 55.529 56.287 -0.107 0.000 0.973 554 K CB 0.344 32.806 32.500 -0.063 0.000 0.957 554 K HN 0.439 nan 8.250 nan 0.000 0.474 555 N N 3.910 122.540 118.700 -0.115 0.000 2.458 555 N HA 0.001 4.741 4.740 0.000 0.000 0.258 555 N C -0.378 175.102 175.510 -0.049 0.000 1.219 555 N CA 0.419 53.418 53.050 -0.085 0.000 0.902 555 N CB 0.616 39.136 38.487 0.055 0.000 1.076 555 N HN 0.556 nan 8.380 nan 0.000 0.455 556 K N -1.439 118.940 120.400 -0.035 0.000 2.536 556 K HA 0.504 4.824 4.320 0.000 0.000 0.269 556 K C -1.227 175.410 176.600 0.060 0.000 0.965 556 K CA -0.954 55.335 56.287 0.003 0.000 0.860 556 K CB 0.927 33.412 32.500 -0.025 0.000 1.423 556 K HN 0.004 nan 8.250 nan 0.000 0.438 557 V N 1.579 121.540 119.914 0.079 0.000 2.732 557 V HA 0.107 4.227 4.120 0.000 0.000 0.297 557 V C -0.038 176.181 176.094 0.209 0.000 1.060 557 V CA -0.300 62.077 62.300 0.129 0.000 1.038 557 V CB 1.022 32.901 31.823 0.094 0.000 1.003 557 V HN 0.929 nan 8.190 nan 0.000 0.481 558 W N 2.871 124.182 121.300 0.017 0.000 3.008 558 W HA 0.348 5.008 4.660 0.000 0.000 0.259 558 W C 0.129 176.654 176.519 0.010 0.000 1.045 558 W CA 0.295 57.651 57.345 0.018 0.000 1.814 558 W CB 0.443 29.920 29.460 0.028 0.000 1.089 558 W HN 0.287 nan 8.180 nan 0.000 0.606 559 K N 2.026 122.474 120.400 0.079 0.000 2.443 559 K HA 0.311 4.631 4.320 0.000 0.000 0.252 559 K C -0.990 175.587 176.600 -0.038 0.000 0.933 559 K CA -0.630 55.606 56.287 -0.086 0.000 0.792 559 K CB 2.149 34.454 32.500 -0.325 0.000 1.185 559 K HN -0.116 nan 8.250 nan 0.000 0.425 560 K N 1.163 121.550 120.400 -0.021 0.000 2.203 560 K HA 0.451 4.771 4.320 0.000 0.000 0.251 560 K C -0.182 176.398 176.600 -0.033 0.000 0.944 560 K CA -0.791 55.487 56.287 -0.015 0.000 0.829 560 K CB 0.557 33.060 32.500 0.006 0.000 1.125 560 K HN 0.475 nan 8.250 nan 0.000 0.430 561 N N 1.731 120.411 118.700 -0.032 0.000 2.671 561 N HA -0.180 4.560 4.740 0.000 0.000 0.261 561 N C 0.080 175.559 175.510 -0.052 0.000 1.053 561 N CA 1.000 54.029 53.050 -0.035 0.000 0.732 561 N CB -1.081 37.392 38.487 -0.023 0.000 0.887 561 N HN 0.856 nan 8.380 nan 0.000 0.546 562 I N -2.527 118.000 120.570 -0.072 0.000 3.728 562 I HA 0.355 4.525 4.170 0.000 0.000 0.307 562 I C 0.755 176.825 176.117 -0.077 0.000 1.276 562 I CA 0.403 61.648 61.300 -0.092 0.000 1.285 562 I CB 0.416 38.337 38.000 -0.131 0.000 1.038 562 I HN 0.305 nan 8.210 nan 0.000 0.445 563 I N 0.866 121.400 120.570 -0.060 0.000 2.771 563 I HA 0.282 4.452 4.170 0.000 0.000 0.291 563 I C -0.448 175.649 176.117 -0.033 0.000 1.527 563 I CA -0.498 60.773 61.300 -0.048 0.000 1.024 563 I CB 2.048 40.011 38.000 -0.060 0.000 1.388 563 I HN 0.197 nan 8.210 nan 0.000 0.447 564 S N 5.183 120.870 115.700 -0.022 0.000 2.614 564 S HA 0.268 4.739 4.470 0.000 0.000 0.265 564 S C 0.986 175.580 174.600 -0.010 0.000 1.303 564 S CA 0.004 58.195 58.200 -0.014 0.000 1.000 564 S CB 1.442 64.637 63.200 -0.009 0.000 0.935 564 S HN 0.864 nan 8.310 nan 0.000 0.551 565 K N 0.210 120.607 120.400 -0.005 0.000 2.211 565 K HA -0.106 4.214 4.320 0.000 0.000 0.203 565 K C 1.781 178.382 176.600 0.003 0.000 1.050 565 K CA 1.360 57.647 56.287 -0.000 0.000 0.945 565 K CB -0.217 32.285 32.500 0.003 0.000 0.732 565 K HN 0.749 nan 8.250 nan 0.000 0.451 566 E N 1.140 121.341 120.200 0.001 0.000 2.051 566 E HA -0.173 4.177 4.350 0.000 0.000 0.192 566 E C 1.426 178.028 176.600 0.004 0.000 0.991 566 E CA 1.172 57.574 56.400 0.003 0.000 0.799 566 E CB 0.058 29.759 29.700 0.001 0.000 0.748 566 E HN 0.417 nan 8.360 nan 0.000 0.449 567 N N 0.554 119.255 118.700 0.001 0.000 2.331 567 N HA -0.083 4.657 4.740 0.000 0.000 0.180 567 N C 1.944 177.455 175.510 0.001 0.000 1.019 567 N CA 0.681 53.733 53.050 0.002 0.000 0.881 567 N CB -0.139 38.347 38.487 -0.001 0.000 0.972 567 N HN 0.286 nan 8.380 nan 0.000 0.435 568 I N 1.041 121.610 120.570 -0.002 0.000 2.226 568 I HA -0.225 3.945 4.170 0.000 0.000 0.245 568 I C 2.222 178.351 176.117 0.021 0.000 1.100 568 I CA 0.844 62.146 61.300 0.003 0.000 1.374 568 I CB -0.270 37.734 38.000 0.006 0.000 1.057 568 I HN 0.170 nan 8.210 nan 0.000 0.413 569 N N 1.134 119.845 118.700 0.019 0.000 2.244 569 N HA -0.176 4.564 4.740 0.000 0.000 0.183 569 N C 1.945 177.466 175.510 0.018 0.000 1.016 569 N CA 1.136 54.200 53.050 0.023 0.000 0.866 569 N CB 0.060 38.557 38.487 0.018 0.000 0.980 569 N HN 0.193 nan 8.380 nan 0.000 0.430 570 L N 1.375 122.606 121.223 0.014 0.000 2.056 570 L HA -0.011 4.329 4.340 0.000 0.000 0.207 570 L C 2.252 179.132 176.870 0.016 0.000 1.078 570 L CA 1.134 55.981 54.840 0.012 0.000 0.749 570 L CB -0.521 41.546 42.059 0.014 0.000 0.901 570 L HN 0.153 nan 8.230 nan 0.000 0.433 571 L N -1.260 119.974 121.223 0.019 0.000 2.056 571 L HA -0.170 4.170 4.340 0.000 0.000 0.207 571 L C 2.434 179.323 176.870 0.031 0.000 1.078 571 L CA 1.644 56.497 54.840 0.021 0.000 0.749 571 L CB -1.194 40.864 42.059 -0.002 0.000 0.901 571 L HN 0.419 nan 8.230 nan 0.000 0.433 572 T N -3.928 110.651 114.554 0.041 0.000 2.867 572 T HA -0.147 4.203 4.350 0.000 0.000 0.268 572 T C 1.438 176.149 174.700 0.019 0.000 1.057 572 T CA 1.098 63.226 62.100 0.048 0.000 1.136 572 T CB -0.331 68.581 68.868 0.073 0.000 0.874 572 T HN 0.216 nan 8.240 nan 0.000 0.466 573 D N 2.119 122.527 120.400 0.014 0.000 2.117 573 D HA 0.062 4.702 4.640 0.000 0.000 0.197 573 D C 1.579 177.879 176.300 0.000 0.000 0.987 573 D CA 1.158 55.160 54.000 0.002 0.000 0.829 573 D CB -0.960 39.839 40.800 -0.002 0.000 0.961 573 D HN 0.583 nan 8.370 nan 0.000 0.460 577 Q N 0.450 120.260 119.800 0.016 0.000 2.291 577 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 577 Q C 1.980 178.005 176.000 0.042 0.000 0.970 577 Q CA 1.375 57.185 55.803 0.013 0.000 0.876 577 Q CB 0.131 28.865 28.738 -0.006 0.000 0.935 577 Q HN 0.310 nan 8.270 nan 0.000 0.455 578 V N 0.187 120.145 119.914 0.073 0.000 2.343 578 V HA -0.213 3.907 4.120 0.000 0.000 0.247 578 V C 2.349 178.586 176.094 0.238 0.000 1.051 578 V CA 1.460 63.849 62.300 0.149 0.000 1.036 578 V CB -0.517 31.390 31.823 0.141 0.000 0.654 578 V HN 0.102 nan 8.190 nan 0.000 0.451 579 V N 0.310 120.343 119.914 0.198 0.000 2.302 579 V HA -0.130 3.990 4.120 0.000 0.000 0.243 579 V C 2.251 178.440 176.094 0.158 0.000 1.036 579 V CA 1.846 64.274 62.300 0.214 0.000 1.020 579 V CB -0.820 31.085 31.823 0.136 0.000 0.657 579 V HN 0.517 nan 8.190 nan 0.000 0.453 580 N N 0.175 118.932 118.700 0.095 0.000 2.223 580 N HA -0.110 4.630 4.740 0.000 0.000 0.185 580 N C 1.605 177.076 175.510 -0.065 0.000 1.016 580 N CA 1.181 54.225 53.050 -0.011 0.000 0.863 580 N CB -0.122 38.346 38.487 -0.032 0.000 0.983 580 N HN 0.477 nan 8.380 nan 0.000 0.429 581 K N -0.152 120.236 120.400 -0.020 0.000 2.409 581 K HA 0.214 4.534 4.320 0.000 0.000 0.237 581 K C 1.991 178.560 176.600 -0.050 0.000 1.083 581 K CA 0.627 56.887 56.287 -0.044 0.000 0.914 581 K CB -1.108 31.367 32.500 -0.041 0.000 1.300 581 K HN -0.049 nan 8.250 nan 0.000 0.454 582 T N 1.895 116.410 114.554 -0.065 0.000 2.714 582 T HA -0.172 4.178 4.350 0.000 0.000 0.268 582 T C 1.038 175.492 174.700 -0.410 0.000 1.036 582 T CA 1.580 63.553 62.100 -0.211 0.000 1.148 582 T CB -0.233 68.511 68.868 -0.206 0.000 0.856 582 T HN 0.264 nan 8.240 nan 0.000 0.462 583 H N -0.016 119.112 119.070 0.096 0.000 2.575 583 H HA 0.224 4.780 4.556 0.000 0.000 0.256 583 H C 1.580 176.943 175.328 0.059 0.000 1.162 583 H CA -0.102 56.003 56.048 0.095 0.000 0.969 583 H CB 0.277 30.139 29.762 0.167 0.000 1.796 583 H HN 0.548 nan 8.280 nan 0.000 0.607 584 K N 0.517 120.969 120.400 0.087 0.000 2.286 584 K HA -0.133 4.187 4.320 0.000 0.000 0.203 584 K C 0.820 177.461 176.600 0.069 0.000 1.045 584 K CA 1.381 57.696 56.287 0.047 0.000 0.935 584 K CB 0.315 32.760 32.500 -0.092 0.000 0.737 584 K HN -0.024 nan 8.250 nan 0.000 0.460 585 E N 0.773 121.009 120.200 0.061 0.000 2.447 585 E HA -0.015 4.335 4.350 0.000 0.000 0.195 585 E C 0.670 177.305 176.600 0.059 0.000 1.028 585 E CA 0.528 56.961 56.400 0.054 0.000 0.876 585 E CB 0.372 30.094 29.700 0.037 0.000 0.885 585 E HN 0.464 nan 8.360 nan 0.000 0.500 586 D N -0.569 119.874 120.400 0.072 0.000 2.470 586 D HA 0.141 4.782 4.640 0.000 0.000 0.238 586 D C 1.655 177.920 176.300 -0.058 0.000 1.054 586 D CA 0.080 54.090 54.000 0.016 0.000 0.896 586 D CB 1.105 41.922 40.800 0.028 0.000 1.118 586 D HN 0.114 nan 8.370 nan 0.000 0.497 587 I N -0.494 120.045 120.570 -0.052 0.000 4.624 587 I HA 0.060 4.230 4.170 0.000 0.000 0.327 587 I C -0.214 175.818 176.117 -0.141 0.000 1.295 587 I CA -0.290 60.923 61.300 -0.144 0.000 1.267 587 I CB 0.978 38.804 38.000 -0.290 0.000 1.249 587 I HN -0.211 nan 8.210 nan 0.000 0.440 588 Y N 4.498 124.713 120.300 -0.141 0.000 2.712 588 Y HA 0.133 4.683 4.550 0.000 0.000 0.333 588 Y C -0.334 175.415 175.900 -0.251 0.000 1.225 588 Y CA 0.413 58.405 58.100 -0.180 0.000 1.499 588 Y CB 0.326 38.717 38.460 -0.115 0.000 1.288 588 Y HN 0.032 nan 8.280 nan 0.000 0.575 589 R N 4.324 124.016 120.500 -1.346 0.000 2.515 589 R HA 0.123 4.463 4.340 0.000 0.000 0.291 589 R C 0.734 176.180 176.300 -1.423 0.000 1.046 589 R CA 0.136 55.497 56.100 -1.232 0.000 0.914 589 R CB 1.584 31.086 30.300 -1.332 0.000 1.191 589 R HN 0.931 nan 8.270 nan 0.000 0.435 590 S N 1.865 117.025 115.700 -0.899 0.000 2.400 590 S HA -0.231 4.239 4.470 0.000 0.000 0.232 590 S C 1.611 176.034 174.600 -0.296 0.000 1.025 590 S CA 1.436 59.388 58.200 -0.413 0.000 0.993 590 S CB -0.563 62.616 63.200 -0.034 0.000 0.808 590 S HN 0.733 nan 8.310 nan 0.000 0.478 591 Y N 1.886 122.080 120.300 -0.178 0.000 2.632 591 Y HA 0.663 5.213 4.550 0.000 0.000 0.301 591 Y C 0.503 176.327 175.900 -0.127 0.000 1.172 591 Y CA -1.008 57.037 58.100 -0.093 0.000 1.328 591 Y CB -0.970 37.475 38.460 -0.025 0.000 1.016 591 Y HN 0.513 nan 8.280 nan 0.000 0.529 592 A N 0.589 123.182 122.820 -0.379 0.000 2.602 592 A HA 0.435 4.755 4.320 0.000 0.000 0.290 592 A C -1.188 176.193 177.584 -0.339 0.000 1.114 592 A CA -0.947 50.913 52.037 -0.297 0.000 0.683 592 A CB 0.655 19.358 19.000 -0.494 0.000 1.281 592 A HN 0.346 nan 8.150 nan 0.000 0.416 593 N N 1.071 119.634 118.700 -0.228 0.000 3.114 593 N HA 0.392 5.132 4.740 0.000 0.000 0.289 593 N C -1.025 174.328 175.510 -0.262 0.000 1.519 593 N CA -0.249 52.687 53.050 -0.190 0.000 1.026 593 N CB -0.094 38.339 38.487 -0.090 0.000 1.306 593 N HN 0.563 nan 8.380 nan 0.000 0.495 594 L N 3.524 124.528 121.223 -0.364 0.000 2.410 594 L HA 0.353 4.693 4.340 0.000 0.000 0.273 594 L C 0.446 177.158 176.870 -0.264 0.000 1.152 594 L CA -0.209 54.388 54.840 -0.406 0.000 0.855 594 L CB 0.393 42.134 42.059 -0.529 0.000 1.129 594 L HN 0.391 nan 8.230 nan 0.000 0.463 595 I N -0.253 120.122 120.570 -0.323 0.000 3.002 595 I HA 1.062 5.232 4.170 0.000 0.000 0.310 595 I C -0.106 175.961 176.117 -0.085 0.000 1.087 595 I CA -0.576 60.605 61.300 -0.198 0.000 1.017 595 I CB 2.498 40.334 38.000 -0.274 0.000 1.226 595 I HN 0.564 nan 8.210 nan 0.000 0.443 596 G N 2.027 110.844 108.800 0.028 0.000 2.466 596 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 596 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 596 G C -2.323 172.496 174.900 -0.136 0.000 1.460 596 G CA -0.923 44.199 45.100 0.037 0.000 0.791 596 G HN 0.771 nan 8.290 nan 0.000 0.505 597 K N 0.058 120.304 120.400 -0.257 0.000 2.244 597 K HA 0.813 5.134 4.320 0.000 0.000 0.260 597 K C 0.177 176.432 176.600 -0.575 0.000 0.951 597 K CA -0.355 55.794 56.287 -0.231 0.000 0.826 597 K CB 1.798 34.330 32.500 0.053 0.000 1.108 597 K HN 0.654 nan 8.250 nan 0.000 0.433 598 S N 2.111 117.571 115.700 -0.400 0.000 3.206 598 S HA 0.941 5.411 4.470 0.000 0.000 0.261 598 S C -0.644 173.977 174.600 0.035 0.000 1.020 598 S CA -0.058 57.944 58.200 -0.329 0.000 1.078 598 S CB 0.463 63.558 63.200 -0.175 0.000 1.301 598 S HN 1.171 nan 8.310 nan 0.000 0.677 599 G N -0.455 108.456 108.800 0.185 0.000 2.392 599 G HA2 0.229 4.190 3.960 0.000 0.000 0.677 599 G HA3 0.229 4.190 3.960 0.000 0.000 0.677 599 G C -1.133 173.884 174.900 0.196 0.000 1.334 599 G CA -0.194 45.076 45.100 0.284 0.000 0.961 599 G HN 0.978 nan 8.290 nan 0.000 0.616 600 T N 0.959 115.547 114.554 0.057 0.000 3.160 600 T HA 0.719 5.069 4.350 0.000 0.000 0.344 600 T C 0.649 175.335 174.700 -0.023 0.000 0.981 600 T CA 0.535 62.566 62.100 -0.115 0.000 1.170 600 T CB 0.824 69.460 68.868 -0.386 0.000 1.016 600 T HN 1.836 nan 8.240 nan 0.000 0.492 601 A N 1.953 124.913 122.820 0.233 0.000 2.281 601 A HA 0.587 4.907 4.320 0.000 0.000 0.271 601 A C 0.351 178.054 177.584 0.197 0.000 1.196 601 A CA -0.397 51.823 52.037 0.306 0.000 0.807 601 A CB 0.344 19.503 19.000 0.265 0.000 1.138 601 A HN 0.717 nan 8.150 nan 0.000 0.506 602 E N 0.189 120.510 120.200 0.203 0.000 2.158 602 E HA 0.301 4.651 4.350 0.000 0.000 0.271 602 E C -0.866 175.790 176.600 0.093 0.000 0.911 602 E CA -0.735 55.750 56.400 0.141 0.000 0.767 602 E CB 1.013 30.818 29.700 0.175 0.000 1.120 602 E HN 0.606 nan 8.360 nan 0.000 0.405 603 L N 5.010 126.264 121.223 0.052 0.000 2.742 603 L HA 0.052 4.392 4.340 0.000 0.000 0.275 603 L C 0.075 176.960 176.870 0.025 0.000 1.141 603 L CA 0.675 55.527 54.840 0.020 0.000 0.987 603 L CB -0.398 41.649 42.059 -0.020 0.000 1.319 603 L HN 0.553 nan 8.230 nan 0.000 0.478 613 Q N 1.272 121.052 119.800 -0.032 0.000 2.321 613 Q HA 0.475 4.815 4.340 0.000 0.000 0.270 613 Q C -0.322 175.667 176.000 -0.019 0.000 1.032 613 Q CA -0.701 55.090 55.803 -0.019 0.000 0.784 613 Q CB 2.775 31.491 28.738 -0.037 0.000 1.264 613 Q HN 0.013 nan 8.270 nan 0.000 0.448 614 I N 1.878 122.460 120.570 0.020 0.000 2.325 614 I HA 0.387 4.558 4.170 0.000 0.000 0.291 614 I C 0.819 176.980 176.117 0.073 0.000 1.019 614 I CA -0.210 61.111 61.300 0.034 0.000 1.302 614 I CB 0.757 38.823 38.000 0.111 0.000 1.401 614 I HN 0.486 nan 8.210 nan 0.000 0.485 615 G N 5.382 114.188 108.800 0.010 0.000 2.388 615 G HA2 0.558 4.518 3.960 0.000 0.000 0.330 615 G HA3 0.558 4.518 3.960 0.000 0.000 0.330 615 G C -1.910 172.998 174.900 0.012 0.000 1.142 615 G CA -0.364 44.778 45.100 0.070 0.000 0.908 615 G HN 0.575 nan 8.290 nan 0.000 0.473 616 W N 0.322 121.668 121.300 0.077 0.000 3.138 616 W HA 0.638 5.298 4.660 0.000 0.000 0.331 616 W C -1.419 175.137 176.519 0.061 0.000 1.166 616 W CA -0.743 56.634 57.345 0.054 0.000 1.212 616 W CB 2.694 32.158 29.460 0.006 0.000 1.399 616 W HN 0.432 nan 8.180 nan 0.000 0.514 617 F N 4.539 124.647 119.950 0.263 0.000 2.630 617 F HA 0.582 5.109 4.527 0.000 0.000 0.325 617 F C -1.086 174.777 175.800 0.105 0.000 1.184 617 F CA -0.663 57.407 58.000 0.116 0.000 1.011 617 F CB 0.919 39.921 39.000 0.002 0.000 1.268 617 F HN 0.048 nan 8.300 nan 0.000 0.480 618 I N 5.475 126.056 120.570 0.019 0.000 2.382 618 I HA 0.489 4.659 4.170 0.000 0.000 0.286 618 I C -0.552 175.692 176.117 0.211 0.000 1.002 618 I CA -0.254 61.079 61.300 0.055 0.000 1.135 618 I CB 1.699 39.494 38.000 -0.342 0.000 1.288 618 I HN 0.617 nan 8.210 nan 0.000 0.448 619 S N 5.798 121.732 115.700 0.389 0.000 2.806 619 S HA 0.891 5.361 4.470 0.000 0.000 0.306 619 S C -1.000 173.925 174.600 0.543 0.000 1.167 619 S CA -0.668 57.799 58.200 0.445 0.000 0.847 619 S CB 2.553 66.067 63.200 0.523 0.000 1.216 619 S HN 0.699 nan 8.310 nan 0.000 0.532 620 Y N -1.805 118.629 120.300 0.223 0.000 2.841 620 Y HA 0.577 5.127 4.550 0.001 0.000 0.373 620 Y C -2.247 173.673 175.900 0.033 0.000 1.170 620 Y CA -1.036 57.188 58.100 0.206 0.000 1.196 620 Y CB 0.187 38.747 38.460 0.166 0.000 1.433 620 Y HN 0.645 nan 8.280 nan 0.000 0.479 621 D N 2.096 122.610 120.400 0.191 0.000 2.347 621 D HA 0.183 4.823 4.640 0.000 0.000 0.235 621 D C 0.457 176.833 176.300 0.128 0.000 1.149 621 D CA -0.268 53.738 54.000 0.011 0.000 0.850 621 D CB 1.731 42.617 40.800 0.143 0.000 1.061 621 D HN 0.728 nan 8.370 nan 0.000 0.487 622 K N 2.364 122.715 120.400 -0.081 0.000 2.442 622 K HA -0.077 4.243 4.320 0.000 0.000 0.198 622 K C -0.074 176.596 176.600 0.116 0.000 1.042 622 K CA 0.758 57.084 56.287 0.065 0.000 0.958 622 K CB 0.383 32.852 32.500 -0.051 0.000 0.766 622 K HN 0.313 nan 8.250 nan 0.000 0.474 623 D N 0.076 120.531 120.400 0.093 0.000 2.388 623 D HA 0.030 4.670 4.640 0.000 0.000 0.221 623 D C -0.630 175.766 176.300 0.160 0.000 1.133 623 D CA 0.199 54.264 54.000 0.108 0.000 0.831 623 D CB 0.415 41.262 40.800 0.077 0.000 0.962 623 D HN 0.126 nan 8.370 nan 0.000 0.502 624 N N 0.342 119.168 118.700 0.210 0.000 3.565 624 N HA -0.009 4.731 4.740 0.000 0.000 0.139 624 N C -2.803 172.891 175.510 0.307 0.000 1.179 624 N CA -0.497 52.704 53.050 0.252 0.000 1.876 624 N CB 0.601 39.279 38.487 0.317 0.000 1.640 624 N HN -0.221 nan 8.380 nan 0.000 0.702 625 P HA 0.119 nan 4.420 nan 0.000 0.228 625 P C -0.732 176.664 177.300 0.160 0.000 1.748 625 P CA -0.047 63.214 63.100 0.268 0.000 0.909 625 P CB -0.731 31.095 31.700 0.211 0.000 1.882 631 I N 2.468 123.120 120.570 0.137 0.000 2.382 631 I HA 0.405 4.575 4.170 0.000 0.000 0.286 631 I C -0.133 175.872 176.117 -0.186 0.000 1.002 631 I CA -0.561 60.730 61.300 -0.014 0.000 1.135 631 I CB 1.326 39.321 38.000 -0.008 0.000 1.288 631 I HN 0.739 nan 8.210 nan 0.000 0.448 632 N N 5.882 124.300 118.700 -0.470 0.000 2.407 632 N HA 0.646 5.386 4.740 0.000 0.000 0.277 632 N C -1.511 173.738 175.510 -0.434 0.000 0.995 632 N CA -0.306 52.176 53.050 -0.948 0.000 0.903 632 N CB 1.707 39.232 38.487 -1.603 0.000 1.218 632 N HN 0.284 nan 8.380 nan 0.000 0.487 633 V N 2.632 122.365 119.914 -0.303 0.000 2.789 633 V HA 0.452 4.572 4.120 0.000 0.000 0.311 633 V C -0.281 175.775 176.094 -0.064 0.000 1.073 633 V CA -0.964 61.293 62.300 -0.071 0.000 0.921 633 V CB 1.994 33.867 31.823 0.083 0.000 1.009 633 V HN 0.604 nan 8.190 nan 0.000 0.426 634 K N 2.388 122.779 120.400 -0.015 0.000 2.156 634 K HA 0.385 4.705 4.320 0.000 0.000 0.271 634 K C -0.597 175.941 176.600 -0.104 0.000 0.995 634 K CA -0.211 56.002 56.287 -0.124 0.000 0.890 634 K CB 0.602 32.873 32.500 -0.382 0.000 1.073 634 K HN 0.837 nan 8.250 nan 0.000 0.454 635 D N 2.868 123.204 120.400 -0.107 0.000 2.897 635 D HA -0.108 4.532 4.640 0.000 0.000 0.250 635 D C 0.684 176.924 176.300 -0.100 0.000 1.086 635 D CA 0.766 54.708 54.000 -0.097 0.000 0.799 635 D CB -1.018 39.719 40.800 -0.105 0.000 1.043 635 D HN 0.410 nan 8.370 nan 0.000 0.427 636 V N -1.550 118.318 119.914 -0.076 0.000 3.406 636 V HA -0.075 4.045 4.120 0.000 0.000 0.263 636 V C 1.332 177.371 176.094 -0.091 0.000 1.172 636 V CA 0.367 62.613 62.300 -0.090 0.000 1.140 636 V CB 0.063 31.890 31.823 0.006 0.000 0.784 636 V HN 0.352 nan 8.190 nan 0.000 0.467 637 Q N 1.201 120.959 119.800 -0.071 0.000 2.274 637 Q HA 0.048 4.389 4.340 0.000 0.000 0.280 637 Q C 0.005 175.962 176.000 -0.071 0.000 1.047 637 Q CA 1.013 56.782 55.803 -0.056 0.000 0.907 637 Q CB 0.639 29.353 28.738 -0.041 0.000 1.171 637 Q HN 0.636 nan 8.270 nan 0.000 0.381 638 D N 2.148 122.512 120.400 -0.060 0.000 2.458 638 D HA -0.131 4.509 4.640 0.000 0.000 0.173 638 D C -0.019 176.225 176.300 -0.093 0.000 0.913 638 D CA 1.226 55.187 54.000 -0.064 0.000 0.996 638 D CB -0.655 40.105 40.800 -0.068 0.000 1.052 638 D HN 0.720 nan 8.370 nan 0.000 0.478 639 K N 0.865 121.184 120.400 -0.136 0.000 2.414 639 K HA 0.451 4.771 4.320 0.000 0.000 0.204 639 K C 0.758 177.318 176.600 -0.067 0.000 1.026 639 K CA 0.615 56.774 56.287 -0.214 0.000 1.108 639 K CB 1.498 33.661 32.500 -0.562 0.000 0.855 639 K HN 0.336 nan 8.250 nan 0.000 0.517 643 S N -0.708 115.156 115.700 0.273 0.000 2.474 643 S HA -0.155 4.315 4.470 0.000 0.000 0.235 643 S C 1.677 176.346 174.600 0.115 0.000 0.997 643 S CA 1.505 59.839 58.200 0.222 0.000 0.949 643 S CB -0.679 62.700 63.200 0.299 0.000 0.766 643 S HN 0.720 nan 8.310 nan 0.000 0.517 644 Y N 3.327 123.637 120.300 0.016 0.000 2.181 644 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 644 Y C 1.859 177.726 175.900 -0.055 0.000 1.146 644 Y CA 1.644 59.733 58.100 -0.019 0.000 1.164 644 Y CB -0.747 37.705 38.460 -0.014 0.000 0.982 644 Y HN 0.248 nan 8.280 nan 0.000 0.515 645 N N 0.109 118.760 118.700 -0.083 0.000 2.216 645 N HA -0.087 4.653 4.740 0.000 0.000 0.183 645 N C 1.939 177.237 175.510 -0.353 0.000 1.017 645 N CA 1.362 54.314 53.050 -0.163 0.000 0.861 645 N CB -0.726 37.818 38.487 0.095 0.000 0.986 645 N HN 0.444 nan 8.380 nan 0.000 0.428 646 A N 0.845 123.373 122.820 -0.486 0.000 1.969 646 A HA -0.139 4.181 4.320 0.000 0.000 0.218 646 A C 2.133 179.408 177.584 -0.514 0.000 1.169 646 A CA 1.303 52.759 52.037 -0.968 0.000 0.635 646 A CB -0.361 18.104 19.000 -0.893 0.000 0.810 646 A HN 0.260 nan 8.150 nan 0.000 0.445 647 K N -0.194 120.010 120.400 -0.327 0.000 2.007 647 K HA -0.026 4.294 4.320 0.000 0.000 0.206 647 K C 1.851 178.292 176.600 -0.264 0.000 1.047 647 K CA 1.286 57.435 56.287 -0.230 0.000 0.937 647 K CB -0.303 32.103 32.500 -0.157 0.000 0.718 647 K HN 0.447 nan 8.250 nan 0.000 0.438 648 I N 1.229 121.572 120.570 -0.377 0.000 2.118 648 I HA -0.346 3.824 4.170 0.000 0.000 0.241 648 I C 2.202 178.176 176.117 -0.240 0.000 1.070 648 I CA 1.553 62.650 61.300 -0.338 0.000 1.327 648 I CB -0.296 37.456 38.000 -0.414 0.000 1.034 648 I HN 0.213 nan 8.210 nan 0.000 0.405 649 S N 0.598 116.143 115.700 -0.257 0.000 2.399 649 S HA -0.132 4.338 4.470 0.000 0.000 0.231 649 S C 2.048 176.633 174.600 -0.024 0.000 1.022 649 S CA 1.272 59.366 58.200 -0.177 0.000 0.983 649 S CB -0.716 62.359 63.200 -0.209 0.000 0.803 649 S HN 0.674 nan 8.310 nan 0.000 0.480 650 G N 1.787 110.534 108.800 -0.090 0.000 2.404 650 G HA2 -0.165 3.796 3.960 0.000 0.000 0.215 650 G HA3 -0.165 3.796 3.960 0.000 0.000 0.215 650 G C 1.411 176.325 174.900 0.024 0.000 1.174 650 G CA 0.576 45.666 45.100 -0.016 0.000 0.780 650 G HN 0.422 nan 8.290 nan 0.000 0.537 651 K N -0.045 120.332 120.400 -0.038 0.000 2.057 651 K HA -0.014 4.306 4.320 0.000 0.000 0.207 651 K C 2.602 179.193 176.600 -0.015 0.000 1.049 651 K CA 1.011 57.284 56.287 -0.022 0.000 0.931 651 K CB -0.330 32.135 32.500 -0.058 0.000 0.714 651 K HN 0.195 nan 8.250 nan 0.000 0.440 652 V N 0.699 120.567 119.914 -0.077 0.000 2.255 652 V HA -0.284 3.836 4.120 0.000 0.000 0.247 652 V C 1.935 177.978 176.094 -0.086 0.000 1.051 652 V CA 1.783 64.005 62.300 -0.130 0.000 1.018 652 V CB -0.613 31.056 31.823 -0.257 0.000 0.641 652 V HN 0.265 nan 8.190 nan 0.000 0.445 653 Y N 0.413 120.705 120.300 -0.013 0.000 2.207 653 Y HA -0.254 4.296 4.550 0.000 0.000 0.287 653 Y C 2.555 178.550 175.900 0.159 0.000 1.156 653 Y CA 1.712 59.840 58.100 0.046 0.000 1.182 653 Y CB -0.314 38.100 38.460 -0.078 0.000 0.979 653 Y HN 0.323 nan 8.280 nan 0.000 0.521 654 D N -0.086 120.475 120.400 0.269 0.000 2.178 654 D HA -0.142 4.498 4.640 0.000 0.000 0.201 654 D C 1.784 178.165 176.300 0.134 0.000 0.980 654 D CA 1.236 55.368 54.000 0.220 0.000 0.842 654 D CB -0.161 40.734 40.800 0.158 0.000 0.948 654 D HN 0.539 nan 8.370 nan 0.000 0.472 655 E N 0.314 120.577 120.200 0.104 0.000 2.046 655 E HA -0.037 4.313 4.350 0.000 0.000 0.190 655 E C 2.386 179.046 176.600 0.100 0.000 0.982 655 E CA 0.345 56.787 56.400 0.070 0.000 0.800 655 E CB -0.054 29.668 29.700 0.037 0.000 0.756 655 E HN 0.249 nan 8.360 nan 0.000 0.449 656 L N -0.127 121.187 121.223 0.152 0.000 2.191 656 L HA -0.161 4.179 4.340 0.000 0.000 0.212 656 L C 1.618 178.604 176.870 0.193 0.000 1.103 656 L CA 1.012 55.980 54.840 0.213 0.000 0.769 656 L CB -0.193 41.988 42.059 0.203 0.000 0.908 656 L HN 0.177 nan 8.230 nan 0.000 0.438 657 Y N -0.801 119.521 120.300 0.037 0.000 2.467 657 Y HA 0.121 4.671 4.550 0.000 0.000 0.250 657 Y C 0.639 176.411 175.900 -0.213 0.000 1.155 657 Y CA -0.910 57.127 58.100 -0.104 0.000 1.249 657 Y CB 0.087 38.387 38.460 -0.268 0.000 1.146 657 Y HN 0.115 nan 8.280 nan 0.000 0.524 658 E N 0.906 121.108 120.200 0.004 0.000 2.252 658 E HA -0.329 4.021 4.350 0.000 0.000 0.218 658 E C -0.620 175.926 176.600 -0.089 0.000 1.253 658 E CA 0.592 56.972 56.400 -0.033 0.000 0.705 658 E CB -1.784 27.891 29.700 -0.042 0.000 1.172 658 E HN 0.649 nan 8.360 nan 0.000 0.369 659 N N -1.552 117.086 118.700 -0.104 0.000 2.721 659 N HA -0.283 4.457 4.740 0.000 0.000 0.249 659 N C 0.697 176.005 175.510 -0.336 0.000 1.072 659 N CA 1.769 54.760 53.050 -0.100 0.000 0.710 659 N CB -1.312 37.193 38.487 0.029 0.000 0.993 659 N HN 0.785 nan 8.380 nan 0.000 0.547 660 G N -1.709 106.563 108.800 -0.880 0.000 2.194 660 G HA2 -0.373 3.587 3.960 0.000 0.000 0.236 660 G HA3 -0.373 3.587 3.960 0.000 0.000 0.236 660 G C 0.796 175.565 174.900 -0.219 0.000 0.987 660 G CA 0.361 45.037 45.100 -0.706 0.000 0.635 660 G HN 0.510 nan 8.290 nan 0.000 0.520 661 N N 0.680 119.285 118.700 -0.158 0.000 2.453 661 N HA 0.203 4.943 4.740 0.000 0.000 0.183 661 N C 0.929 176.394 175.510 -0.075 0.000 1.041 661 N CA 1.605 54.608 53.050 -0.078 0.000 0.900 661 N CB 0.015 38.468 38.487 -0.056 0.000 0.961 661 N HN 0.929 nan 8.380 nan 0.000 0.443 662 K N -1.929 118.406 120.400 -0.107 0.000 2.556 662 K HA 0.338 4.659 4.320 0.000 0.000 0.289 662 K C -1.435 175.038 176.600 -0.211 0.000 1.040 662 K CA -1.092 55.122 56.287 -0.120 0.000 0.894 662 K CB 1.310 33.736 32.500 -0.123 0.000 1.547 662 K HN -0.253 nan 8.250 nan 0.000 0.417 663 K N 1.079 121.325 120.400 -0.257 0.000 2.244 663 K HA 0.224 4.544 4.320 0.000 0.000 0.260 663 K C -1.221 175.083 176.600 -0.493 0.000 0.951 663 K CA -0.802 55.225 56.287 -0.433 0.000 0.826 663 K CB 0.879 33.294 32.500 -0.142 0.000 1.108 663 K HN 0.668 nan 8.250 nan 0.000 0.433 664 Y N 3.043 122.792 120.300 -0.919 0.000 2.712 664 Y HA -0.016 4.535 4.550 0.000 0.000 0.333 664 Y C -0.508 175.284 175.900 -0.180 0.000 1.225 664 Y CA 0.670 58.510 58.100 -0.434 0.000 1.499 664 Y CB 0.637 38.951 38.460 -0.244 0.000 1.288 664 Y HN 0.590 nan 8.280 nan 0.000 0.575 665 D N 6.556 126.341 120.400 -1.025 0.000 2.549 665 D HA 0.124 4.764 4.640 0.000 0.000 0.251 665 D C 0.721 176.443 176.300 -0.963 0.000 1.153 665 D CA -0.465 53.084 54.000 -0.752 0.000 0.861 665 D CB 0.860 41.426 40.800 -0.389 0.000 1.207 665 D HN 0.694 nan 8.370 nan 0.000 0.543 666 I N -0.061 120.105 120.570 -0.674 0.000 2.493 666 I HA -0.014 4.156 4.170 0.000 0.000 0.254 666 I C 0.358 176.327 176.117 -0.248 0.000 1.160 666 I CA 0.892 61.974 61.300 -0.363 0.000 1.445 666 I CB 0.170 38.076 38.000 -0.157 0.000 1.086 666 I HN 0.034 nan 8.210 nan 0.000 0.433 667 D N 1.253 121.511 120.400 -0.238 0.000 2.340 667 D HA 0.092 4.732 4.640 0.000 0.000 0.217 667 D C 0.698 176.908 176.300 -0.149 0.000 1.081 667 D CA 0.178 54.080 54.000 -0.162 0.000 0.842 667 D CB 0.240 40.961 40.800 -0.133 0.000 0.934 667 D HN 0.614 nan 8.370 nan 0.000 0.511 668 E N 0.000 120.085 120.200 -0.192 0.000 2.725 668 E HA 0.000 4.350 4.350 0.000 0.000 0.291 668 E CA 0.000 56.308 56.400 -0.153 0.000 0.976 668 E CB 0.000 29.586 29.700 -0.190 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440