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 1nf7_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSYVPDDGLT AQQLFNCGDG LTYNDFLILP GYIDFTADQV DLTSALTKKI DATA SEQUENCE TLKTPLVSSP MDTVTEAGMA IAMALTGGIG FIHHNCTPEF QANEVRKVKK DATA SEQUENCE YEQGFITDPV VLSPKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGIIS DATA SEQUENCE SRDIDFLXXX EHDCFLEEIM TKREDLVVAP AGITLKEANE ILQRSKKGKL DATA SEQUENCE PIVNEDDELV AIIARTXLKK NRDYPLASKD AKKQLLCGAA IGTHEDDKYR DATA SEQUENCE LDLLAQAGVD VVVLDSSQGN SIFQINMIKY IKDKYPNLQV IGGNVVTAAQ DATA SEQUENCE AKNLIDAGVD ALRVGMGSGS ICITQEVLAC GRPQATAVYK VSEYARRFGV DATA SEQUENCE PVIADGGIQN VGHIAKALAL GASTVMMGSL LAATTEAPGE YFFSDGIRLK DATA SEQUENCE KYRGMGSLDA MXXXXXXXXX XXXXXXXIKV AQGVSGAVQD KGSIHKFVPY DATA SEQUENCE LIAGIQHSCQ DIGAKSLTQV RAMMYSGELK FEKRTSSAQV EGGVHSLHSY DATA SEQUENCE EKRLF 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.744 174.700 0.074 0.000 1.109 10 T CA 0.000 62.131 62.100 0.052 0.000 1.349 10 T CB 0.000 68.911 68.868 0.072 0.000 0.612 11 S N -0.036 115.708 115.700 0.073 0.000 3.748 11 S HA -0.222 4.248 4.470 0.000 0.000 0.329 11 S C 0.368 175.035 174.600 0.112 0.000 1.104 11 S CA 1.431 59.669 58.200 0.063 0.000 0.954 11 S CB -1.834 61.391 63.200 0.042 0.000 0.910 11 S HN 0.680 nan 8.310 nan 0.000 0.494 12 Y N 2.047 122.343 120.300 -0.007 0.000 2.333 12 Y HA 0.470 5.020 4.550 0.000 0.000 0.287 12 Y C 1.341 177.238 175.900 -0.006 0.000 1.149 12 Y CA 1.948 60.045 58.100 -0.006 0.000 1.193 12 Y CB -0.060 38.398 38.460 -0.003 0.000 1.175 12 Y HN 1.726 nan 8.280 nan 0.000 0.518 13 V N 0.448 120.197 119.914 -0.276 0.000 3.548 13 V HA -0.157 3.963 4.120 0.000 0.000 0.496 13 V C -2.918 172.693 176.094 -0.805 0.000 0.682 13 V CA -0.911 61.167 62.300 -0.369 0.000 2.033 13 V CB -1.739 29.949 31.823 -0.226 0.000 2.463 13 V HN 0.339 nan 8.190 nan 0.000 0.506 14 P HA 0.306 nan 4.420 nan 0.000 0.286 14 P C -0.105 177.056 177.300 -0.231 0.000 1.278 14 P CA 0.428 63.341 63.100 -0.311 0.000 0.785 14 P CB 0.233 31.934 31.700 0.001 0.000 1.269 15 D N -1.227 119.129 120.400 -0.073 0.000 2.970 15 D HA 0.125 4.765 4.640 0.000 0.000 0.282 15 D C -0.619 175.672 176.300 -0.016 0.000 1.291 15 D CA -0.181 53.794 54.000 -0.043 0.000 0.967 15 D CB -0.739 40.064 40.800 0.004 0.000 1.017 15 D HN 0.269 nan 8.370 nan 0.000 0.512 16 D N 0.583 120.966 120.400 -0.028 0.000 2.399 16 D HA 0.432 5.072 4.640 0.000 0.000 0.241 16 D C 0.481 176.777 176.300 -0.006 0.000 1.133 16 D CA 0.381 54.374 54.000 -0.011 0.000 0.890 16 D CB 0.634 41.425 40.800 -0.016 0.000 1.201 16 D HN 0.321 nan 8.370 nan 0.000 0.432 17 G N 0.973 109.777 108.800 0.008 0.000 2.627 17 G HA2 0.211 4.171 3.960 0.000 0.000 0.680 17 G HA3 0.211 4.171 3.960 0.000 0.000 0.680 17 G C -1.614 173.310 174.900 0.041 0.000 1.341 17 G CA -0.793 44.318 45.100 0.019 0.000 0.835 17 G HN 0.532 nan 8.290 nan 0.000 0.643 18 L N 0.957 122.223 121.223 0.072 0.000 2.379 18 L HA 0.845 5.185 4.340 0.000 0.000 0.269 18 L C 1.099 178.078 176.870 0.181 0.000 1.084 18 L CA -0.116 54.772 54.840 0.080 0.000 0.802 18 L CB 1.746 43.832 42.059 0.045 0.000 1.175 18 L HN 0.739 nan 8.230 nan 0.000 0.448 19 T N 2.326 116.952 114.554 0.121 0.000 2.925 19 T HA 0.467 4.817 4.350 0.000 0.000 0.285 19 T C 1.162 175.868 174.700 0.010 0.000 1.021 19 T CA 0.102 62.312 62.100 0.184 0.000 1.042 19 T CB 1.650 70.585 68.868 0.112 0.000 1.037 19 T HN 0.735 nan 8.240 nan 0.000 0.481 20 A N 1.757 124.558 122.820 -0.031 0.000 1.884 20 A HA -0.246 4.074 4.320 0.000 0.000 0.219 20 A C 2.201 179.525 177.584 -0.434 0.000 1.197 20 A CA 2.548 54.302 52.037 -0.472 0.000 0.637 20 A CB -1.106 17.648 19.000 -0.409 0.000 0.827 20 A HN 0.873 nan 8.150 nan 0.000 0.450 21 Q N -0.605 119.099 119.800 -0.159 0.000 1.954 21 Q HA -0.333 4.007 4.340 0.000 0.000 0.215 21 Q C 2.224 178.150 176.000 -0.124 0.000 1.026 21 Q CA 2.952 58.736 55.803 -0.033 0.000 0.881 21 Q CB -0.518 28.266 28.738 0.076 0.000 0.977 21 Q HN 0.751 nan 8.270 nan 0.000 0.416 22 Q N -1.020 118.712 119.800 -0.115 0.000 2.449 22 Q HA -0.180 4.160 4.340 0.000 0.000 0.214 22 Q C 1.559 177.401 176.000 -0.263 0.000 0.986 22 Q CA 1.213 56.934 55.803 -0.136 0.000 0.893 22 Q CB -0.029 28.655 28.738 -0.089 0.000 0.940 22 Q HN 0.467 nan 8.270 nan 0.000 0.477 23 L N -1.285 119.652 121.223 -0.477 0.000 2.408 23 L HA 0.165 4.506 4.340 0.000 0.000 0.215 23 L C 0.443 176.694 176.870 -1.033 0.000 1.081 23 L CA 0.983 55.323 54.840 -0.833 0.000 0.840 23 L CB 0.429 41.727 42.059 -1.268 0.000 1.002 23 L HN 0.172 nan 8.230 nan 0.000 0.468 24 F N -2.056 117.627 119.950 -0.445 0.000 2.772 24 F HA 0.335 4.863 4.527 0.000 0.000 0.316 24 F C 1.115 176.835 175.800 -0.134 0.000 1.114 24 F CA -0.279 57.506 58.000 -0.359 0.000 1.191 24 F CB -0.273 38.375 39.000 -0.587 0.000 1.065 24 F HN 0.024 nan 8.300 nan 0.000 0.534 25 N N -0.762 117.947 118.700 0.016 0.000 2.416 25 N HA 0.202 4.942 4.740 0.000 0.000 0.267 25 N C 0.403 175.931 175.510 0.030 0.000 1.294 25 N CA 0.029 53.134 53.050 0.092 0.000 0.891 25 N CB 0.294 38.872 38.487 0.151 0.000 1.238 25 N HN 0.163 nan 8.380 nan 0.000 0.508 26 C N -1.864 117.432 119.300 -0.007 0.000 2.823 26 C HA 0.559 5.019 4.460 0.000 0.000 0.271 26 C C 1.586 176.571 174.990 -0.008 0.000 1.880 26 C CA 0.489 59.497 59.018 -0.016 0.000 1.844 26 C CB 0.302 28.015 27.740 -0.045 0.000 1.511 26 C HN 0.553 nan 8.230 nan 0.000 0.770 27 G N 0.147 108.938 108.800 -0.015 0.000 4.541 27 G HA2 -0.005 3.955 3.960 0.000 0.000 0.221 27 G HA3 -0.005 3.955 3.960 0.000 0.000 0.221 27 G C -0.064 174.828 174.900 -0.013 0.000 0.774 27 G CA 0.287 45.382 45.100 -0.008 0.000 1.044 27 G HN 0.287 nan 8.290 nan 0.000 0.768 28 D N 0.923 121.308 120.400 -0.025 0.000 2.249 28 D HA 0.244 4.884 4.640 0.000 0.000 0.205 28 D C 1.767 178.059 176.300 -0.012 0.000 0.962 28 D CA 1.558 55.543 54.000 -0.025 0.000 0.860 28 D CB -0.050 40.722 40.800 -0.046 0.000 0.955 28 D HN 1.138 nan 8.370 nan 0.000 0.505 29 G N 1.137 109.935 108.800 -0.004 0.000 2.438 29 G HA2 -0.127 3.833 3.960 0.000 0.000 0.272 29 G HA3 -0.127 3.833 3.960 0.000 0.000 0.272 29 G C -0.404 174.506 174.900 0.017 0.000 0.991 29 G CA 0.128 45.234 45.100 0.010 0.000 1.348 29 G HN 0.202 nan 8.290 nan 0.000 0.483 30 L N 0.399 121.648 121.223 0.044 0.000 2.334 30 L HA 0.974 5.314 4.340 0.000 0.000 0.272 30 L C 0.807 177.742 176.870 0.108 0.000 1.020 30 L CA -0.787 54.101 54.840 0.080 0.000 0.812 30 L CB 1.027 43.142 42.059 0.093 0.000 1.264 30 L HN 0.490 nan 8.230 nan 0.000 0.439 31 T N -3.213 111.401 114.554 0.101 0.000 2.889 31 T HA 0.432 4.782 4.350 0.000 0.000 0.278 31 T C 0.988 175.796 174.700 0.180 0.000 0.995 31 T CA -0.301 61.789 62.100 -0.017 0.000 0.966 31 T CB 0.307 69.113 68.868 -0.102 0.000 1.237 31 T HN 0.402 nan 8.240 nan 0.000 0.591 32 Y N 0.894 121.239 120.300 0.075 0.000 2.151 32 Y HA -0.092 4.458 4.550 0.000 0.000 0.284 32 Y C 2.541 178.291 175.900 -0.250 0.000 1.166 32 Y CA 1.080 59.098 58.100 -0.137 0.000 1.163 32 Y CB -1.067 37.110 38.460 -0.473 0.000 0.974 32 Y HN 0.523 nan 8.280 nan 0.000 0.511 33 N N 0.187 118.937 118.700 0.083 0.000 2.609 33 N HA -0.116 4.624 4.740 0.000 0.000 0.190 33 N C 0.476 176.025 175.510 0.065 0.000 1.157 33 N CA 0.855 53.964 53.050 0.099 0.000 0.918 33 N CB -0.189 38.380 38.487 0.136 0.000 0.978 33 N HN 0.509 nan 8.380 nan 0.000 0.448 34 D N -0.220 120.255 120.400 0.125 0.000 2.339 34 D HA 0.057 4.697 4.640 0.000 0.000 0.217 34 D C 0.206 176.684 176.300 0.296 0.000 1.050 34 D CA 0.235 54.356 54.000 0.201 0.000 0.856 34 D CB 0.432 41.369 40.800 0.229 0.000 0.922 34 D HN 0.242 nan 8.370 nan 0.000 0.518 35 F N -1.113 118.923 119.950 0.143 0.000 2.745 35 F HA 0.586 5.113 4.527 0.000 0.000 0.316 35 F C -1.470 174.447 175.800 0.194 0.000 1.155 35 F CA -1.247 56.844 58.000 0.152 0.000 0.937 35 F CB 1.027 40.127 39.000 0.168 0.000 1.361 35 F HN -0.388 nan 8.300 nan 0.000 0.472 36 L N 0.830 122.236 121.223 0.305 0.000 2.194 36 L HA 0.646 4.986 4.340 0.000 0.000 0.248 36 L C -1.219 175.850 176.870 0.332 0.000 1.071 36 L CA -1.217 53.730 54.840 0.179 0.000 0.901 36 L CB 2.605 44.722 42.059 0.096 0.000 1.497 36 L HN 0.619 nan 8.230 nan 0.000 0.442 37 I N 2.087 122.742 120.570 0.143 0.000 2.476 37 I HA 0.184 4.354 4.170 0.000 0.000 0.281 37 I C -0.942 175.149 176.117 -0.044 0.000 1.040 37 I CA -0.812 60.493 61.300 0.008 0.000 1.094 37 I CB 1.739 39.744 38.000 0.007 0.000 1.219 37 I HN 0.186 nan 8.210 nan 0.000 0.450 38 L N 8.650 129.828 121.223 -0.075 0.000 2.578 38 L HA 0.110 4.450 4.340 0.000 0.000 0.279 38 L C -1.506 175.331 176.870 -0.055 0.000 1.227 38 L CA -1.092 53.717 54.840 -0.051 0.000 0.900 38 L CB -0.889 41.139 42.059 -0.052 0.000 1.144 38 L HN 0.372 nan 8.230 nan 0.000 0.496 39 P HA 0.213 nan 4.420 nan 0.000 0.271 39 P C -0.050 177.244 177.300 -0.009 0.000 1.233 39 P CA -0.184 62.903 63.100 -0.022 0.000 0.789 39 P CB 1.165 32.854 31.700 -0.018 0.000 0.951 40 G N -0.294 108.512 108.800 0.010 0.000 3.356 40 G HA2 0.332 4.292 3.960 0.000 0.000 0.178 40 G HA3 0.332 4.292 3.960 0.000 0.000 0.178 40 G C -1.631 173.335 174.900 0.110 0.000 1.130 40 G CA -0.182 44.950 45.100 0.053 0.000 0.800 40 G HN 0.512 nan 8.290 nan 0.000 0.669 41 Y N 0.229 120.523 120.300 -0.010 0.000 2.335 41 Y HA 0.734 5.284 4.550 0.000 0.000 0.338 41 Y C -0.712 175.155 175.900 -0.055 0.000 0.977 41 Y CA -1.416 56.671 58.100 -0.022 0.000 1.114 41 Y CB 1.311 39.775 38.460 0.006 0.000 1.182 41 Y HN 0.216 nan 8.280 nan 0.000 0.463 42 I N 6.695 126.807 120.570 -0.763 0.000 2.321 42 I HA 0.239 4.409 4.170 0.000 0.000 0.291 42 I C -0.737 174.701 176.117 -1.133 0.000 0.998 42 I CA -0.021 60.743 61.300 -0.893 0.000 1.227 42 I CB 1.184 38.819 38.000 -0.608 0.000 1.368 42 I HN 0.702 nan 8.210 nan 0.000 0.466 43 D N 6.960 126.820 120.400 -0.900 0.000 3.078 43 D HA 0.183 4.823 4.640 0.000 0.000 0.363 43 D C -0.778 175.526 176.300 0.007 0.000 1.391 43 D CA -0.155 53.610 54.000 -0.392 0.000 0.754 43 D CB 0.016 40.727 40.800 -0.149 0.000 1.238 43 D HN 0.241 nan 8.370 nan 0.000 0.500 44 F N -1.815 118.052 119.950 -0.139 0.000 2.793 44 F HA 0.475 5.002 4.527 0.000 0.000 0.316 44 F C -0.710 175.042 175.800 -0.081 0.000 1.147 44 F CA -1.242 56.708 58.000 -0.083 0.000 0.930 44 F CB 0.324 39.284 39.000 -0.066 0.000 1.277 44 F HN -0.137 nan 8.300 nan 0.000 0.443 45 T N -0.557 114.054 114.554 0.095 0.000 2.909 45 T HA 0.593 4.943 4.350 0.000 0.000 0.289 45 T C 1.076 175.816 174.700 0.066 0.000 1.005 45 T CA -0.162 61.942 62.100 0.006 0.000 1.084 45 T CB 1.572 70.444 68.868 0.007 0.000 0.975 45 T HN 1.325 nan 8.240 nan 0.000 0.509 46 A N 2.457 125.255 122.820 -0.037 0.000 1.903 46 A HA -0.213 4.107 4.320 0.000 0.000 0.219 46 A C 2.005 179.537 177.584 -0.086 0.000 1.191 46 A CA 2.065 54.043 52.037 -0.098 0.000 0.638 46 A CB -1.108 17.674 19.000 -0.364 0.000 0.823 46 A HN 1.012 nan 8.150 nan 0.000 0.451 47 D N -0.412 119.937 120.400 -0.085 0.000 2.384 47 D HA -0.163 4.477 4.640 0.000 0.000 0.222 47 D C 1.457 177.745 176.300 -0.020 0.000 0.976 47 D CA 1.122 55.085 54.000 -0.062 0.000 0.915 47 D CB -0.635 40.139 40.800 -0.044 0.000 0.896 47 D HN 0.687 nan 8.370 nan 0.000 0.523 48 Q N 0.059 119.872 119.800 0.021 0.000 2.425 48 Q HA 0.124 4.464 4.340 0.000 0.000 0.204 48 Q C 0.146 176.134 176.000 -0.020 0.000 0.933 48 Q CA -0.054 55.759 55.803 0.017 0.000 0.939 48 Q CB 1.000 29.776 28.738 0.064 0.000 1.044 48 Q HN 0.163 nan 8.270 nan 0.000 0.513 49 V N 2.362 122.274 119.914 -0.005 0.000 2.470 49 V HA 0.005 4.125 4.120 0.000 0.000 0.276 49 V C -0.170 175.896 176.094 -0.046 0.000 1.040 49 V CA -0.304 61.977 62.300 -0.033 0.000 1.008 49 V CB 0.810 32.636 31.823 0.005 0.000 0.990 49 V HN 0.125 nan 8.190 nan 0.000 0.477 50 D N 4.302 124.668 120.400 -0.057 0.000 2.313 50 D HA 0.298 4.938 4.640 0.000 0.000 0.239 50 D C 0.587 176.867 176.300 -0.033 0.000 1.142 50 D CA -0.212 53.762 54.000 -0.043 0.000 0.847 50 D CB 1.083 41.856 40.800 -0.046 0.000 1.082 50 D HN 0.446 nan 8.370 nan 0.000 0.480 51 L N 2.810 124.017 121.223 -0.027 0.000 2.628 51 L HA 0.151 4.491 4.340 0.000 0.000 0.229 51 L C 0.679 177.542 176.870 -0.012 0.000 1.137 51 L CA -0.144 54.683 54.840 -0.022 0.000 0.909 51 L CB -0.281 41.761 42.059 -0.029 0.000 1.137 51 L HN 0.400 nan 8.230 nan 0.000 0.470 52 T N 1.417 115.965 114.554 -0.010 0.000 2.891 52 T HA 0.125 4.475 4.350 0.000 0.000 0.296 52 T C 0.421 175.123 174.700 0.003 0.000 1.025 52 T CA 0.384 62.482 62.100 -0.003 0.000 1.149 52 T CB 0.196 69.061 68.868 -0.004 0.000 1.007 52 T HN 0.474 nan 8.240 nan 0.000 0.528 53 S N 0.965 116.670 115.700 0.009 0.000 2.570 53 S HA 0.761 5.231 4.470 0.000 0.000 0.270 53 S C -0.751 173.861 174.600 0.020 0.000 1.149 53 S CA -1.210 57.000 58.200 0.016 0.000 0.837 53 S CB 1.772 64.983 63.200 0.018 0.000 1.124 53 S HN 0.925 nan 8.310 nan 0.000 0.465 54 A N 0.799 123.634 122.820 0.024 0.000 2.309 54 A HA 0.732 5.052 4.320 0.000 0.000 0.298 54 A C 0.464 178.069 177.584 0.035 0.000 1.165 54 A CA -0.702 51.351 52.037 0.027 0.000 0.821 54 A CB 0.594 19.608 19.000 0.024 0.000 1.102 54 A HN 1.132 nan 8.150 nan 0.000 0.500 55 L N 2.218 123.466 121.223 0.042 0.000 2.357 55 L HA 0.244 4.584 4.340 0.000 0.000 0.211 55 L C 1.000 177.906 176.870 0.060 0.000 1.075 55 L CA 2.051 56.926 54.840 0.060 0.000 0.830 55 L CB 0.066 42.176 42.059 0.085 0.000 0.996 55 L HN 0.930 nan 8.230 nan 0.000 0.467 56 T N -5.795 108.788 114.554 0.048 0.000 2.731 56 T HA 0.254 4.604 4.350 0.000 0.000 0.300 56 T C 0.547 175.266 174.700 0.032 0.000 1.283 56 T CA -0.636 61.490 62.100 0.044 0.000 1.005 56 T CB 1.081 69.979 68.868 0.051 0.000 1.420 56 T HN -0.037 nan 8.240 nan 0.000 0.503 57 K N 0.119 120.536 120.400 0.029 0.000 2.211 57 K HA -0.035 4.285 4.320 0.000 0.000 0.204 57 K C 1.660 178.271 176.600 0.018 0.000 1.047 57 K CA 1.061 57.362 56.287 0.023 0.000 0.935 57 K CB -0.033 32.481 32.500 0.024 0.000 0.728 57 K HN 0.327 nan 8.250 nan 0.000 0.452 58 K N 0.041 120.452 120.400 0.018 0.000 2.365 58 K HA 0.216 4.536 4.320 0.000 0.000 0.195 58 K C 0.983 177.590 176.600 0.012 0.000 1.079 58 K CA 0.310 56.604 56.287 0.013 0.000 0.979 58 K CB 0.653 33.159 32.500 0.011 0.000 0.929 58 K HN 0.097 nan 8.250 nan 0.000 0.523 59 I N 1.593 122.173 120.570 0.017 0.000 2.488 59 I HA 0.189 4.359 4.170 0.000 0.000 0.299 59 I C -0.256 175.873 176.117 0.019 0.000 0.984 59 I CA -0.331 60.978 61.300 0.015 0.000 1.250 59 I CB 1.778 39.788 38.000 0.017 0.000 1.389 59 I HN -0.190 nan 8.210 nan 0.000 0.488 60 T N 5.952 120.514 114.554 0.014 0.000 2.921 60 T HA 0.549 4.900 4.350 0.000 0.000 0.297 60 T C -0.418 174.290 174.700 0.014 0.000 1.013 60 T CA -0.549 61.560 62.100 0.015 0.000 0.990 60 T CB 1.521 70.396 68.868 0.011 0.000 1.023 60 T HN 0.269 nan 8.240 nan 0.000 0.447 61 L N 2.483 123.717 121.223 0.018 0.000 2.334 61 L HA 0.567 4.907 4.340 0.000 0.000 0.270 61 L C 1.317 178.194 176.870 0.012 0.000 1.018 61 L CA -1.135 53.715 54.840 0.016 0.000 0.811 61 L CB 1.101 43.174 42.059 0.023 0.000 1.271 61 L HN 0.432 nan 8.230 nan 0.000 0.443 62 K N 0.325 120.731 120.400 0.011 0.000 2.217 62 K HA 0.010 4.330 4.320 0.000 0.000 0.202 62 K C 0.708 177.309 176.600 0.002 0.000 1.051 62 K CA 0.656 56.948 56.287 0.008 0.000 0.952 62 K CB 0.071 32.579 32.500 0.014 0.000 0.736 62 K HN 0.799 nan 8.250 nan 0.000 0.453 63 T N -0.945 113.611 114.554 0.003 0.000 2.893 63 T HA 0.321 4.671 4.350 0.000 0.000 0.293 63 T C -2.548 172.153 174.700 0.002 0.000 1.027 63 T CA -1.960 60.136 62.100 -0.005 0.000 0.988 63 T CB 2.619 71.479 68.868 -0.013 0.000 1.043 63 T HN -0.191 nan 8.240 nan 0.000 0.461 64 P HA 0.169 nan 4.420 nan 0.000 0.247 64 P C 0.151 177.456 177.300 0.008 0.000 1.225 64 P CA -0.095 63.009 63.100 0.006 0.000 0.768 64 P CB 0.015 31.715 31.700 0.001 0.000 1.020 65 L N 0.044 121.271 121.223 0.005 0.000 2.395 65 L HA 0.396 4.736 4.340 0.000 0.000 0.269 65 L C 0.203 177.095 176.870 0.037 0.000 1.133 65 L CA -0.621 54.227 54.840 0.013 0.000 0.812 65 L CB 1.356 43.417 42.059 0.003 0.000 1.125 65 L HN -0.281 nan 8.230 nan 0.000 0.452 66 V N 0.941 120.882 119.914 0.045 0.000 2.697 66 V HA 0.176 4.296 4.120 0.000 0.000 0.300 66 V C -0.168 175.966 176.094 0.067 0.000 1.115 66 V CA -0.766 61.581 62.300 0.078 0.000 0.912 66 V CB 2.136 34.002 31.823 0.071 0.000 1.024 66 V HN 0.900 nan 8.190 nan 0.000 0.431 67 S N 2.924 118.685 115.700 0.100 0.000 2.564 67 S HA 0.483 4.953 4.470 0.000 0.000 0.278 67 S C 0.255 174.909 174.600 0.090 0.000 1.333 67 S CA -0.229 58.020 58.200 0.082 0.000 1.048 67 S CB 1.511 64.756 63.200 0.075 0.000 0.900 67 S HN 0.913 nan 8.310 nan 0.000 0.505 68 S N 2.076 117.807 115.700 0.052 0.000 2.580 68 S HA 0.367 4.837 4.470 0.000 0.000 0.274 68 S C -2.551 172.100 174.600 0.087 0.000 1.329 68 S CA -1.596 56.623 58.200 0.032 0.000 1.036 68 S CB 0.020 63.242 63.200 0.037 0.000 0.919 68 S HN 0.596 nan 8.310 nan 0.000 0.515 69 P HA 0.247 nan 4.420 nan 0.000 0.226 69 P C -0.982 176.391 177.300 0.123 0.000 1.783 69 P CA 0.324 63.501 63.100 0.128 0.000 0.980 69 P CB -0.324 31.414 31.700 0.064 0.000 1.967 70 M N 0.861 120.524 119.600 0.106 0.000 2.465 70 M HA 0.220 4.700 4.480 0.000 0.000 0.316 70 M C 0.758 176.971 176.300 -0.144 0.000 1.121 70 M CA -0.769 54.544 55.300 0.022 0.000 0.934 70 M CB 1.977 34.611 32.600 0.057 0.000 1.692 70 M HN -0.109 nan 8.290 nan 0.000 0.444 71 D N -0.334 119.762 120.400 -0.507 0.000 2.407 71 D HA -0.087 4.553 4.640 0.000 0.000 0.234 71 D C 0.577 176.670 176.300 -0.344 0.000 1.029 71 D CA 0.805 54.204 54.000 -1.001 0.000 0.937 71 D CB -0.504 39.737 40.800 -0.931 0.000 0.882 71 D HN 0.603 nan 8.370 nan 0.000 0.531 72 T N -2.010 112.467 114.554 -0.128 0.000 3.087 72 T HA 0.233 4.583 4.350 0.000 0.000 0.283 72 T C 1.275 176.006 174.700 0.051 0.000 0.956 72 T CA -0.153 61.946 62.100 -0.003 0.000 0.894 72 T CB 0.807 69.728 68.868 0.089 0.000 1.160 72 T HN 0.073 nan 8.240 nan 0.000 0.532 73 V N 0.334 120.275 119.914 0.045 0.000 3.134 73 V HA 0.250 4.370 4.120 0.000 0.000 0.222 73 V C 0.569 176.687 176.094 0.039 0.000 1.247 73 V CA 0.294 62.615 62.300 0.036 0.000 1.281 73 V CB 0.352 32.213 31.823 0.063 0.000 1.169 73 V HN 0.250 nan 8.190 nan 0.000 0.512 74 T N 1.865 116.471 114.554 0.086 0.000 2.771 74 T HA 0.693 5.043 4.350 0.000 0.000 0.281 74 T C -0.739 174.045 174.700 0.141 0.000 0.982 74 T CA -0.092 62.068 62.100 0.100 0.000 0.978 74 T CB 1.760 70.704 68.868 0.127 0.000 0.930 74 T HN 0.421 nan 8.240 nan 0.000 0.447 75 E N 1.081 121.331 120.200 0.083 0.000 2.451 75 E HA 0.486 4.836 4.350 0.000 0.000 0.295 75 E C 0.678 177.293 176.600 0.025 0.000 0.966 75 E CA -0.238 56.210 56.400 0.079 0.000 0.808 75 E CB 1.158 30.925 29.700 0.111 0.000 1.242 75 E HN 0.628 nan 8.360 nan 0.000 0.412 76 A N 3.097 125.920 122.820 0.005 0.000 1.724 76 A HA -0.431 3.889 4.320 0.000 0.000 0.348 76 A C 1.897 179.452 177.584 -0.048 0.000 4.921 76 A CA 3.207 55.232 52.037 -0.020 0.000 1.023 76 A CB -2.242 16.763 19.000 0.008 0.000 0.540 76 A HN 1.035 nan 8.150 nan 0.000 0.472 77 G N -2.188 106.597 108.800 -0.024 0.000 2.505 77 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 77 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 77 G C 1.498 176.358 174.900 -0.066 0.000 1.145 77 G CA 2.491 47.568 45.100 -0.038 0.000 0.761 77 G HN 0.853 nan 8.290 nan 0.000 0.571 78 M N 1.254 120.827 119.600 -0.044 0.000 2.156 78 M HA 0.335 4.815 4.480 0.000 0.000 0.264 78 M C 2.640 178.897 176.300 -0.072 0.000 1.067 78 M CA 1.565 56.834 55.300 -0.051 0.000 1.131 78 M CB -0.405 32.186 32.600 -0.015 0.000 1.368 78 M HN 0.197 nan 8.290 nan 0.000 0.416 79 A N -0.270 122.511 122.820 -0.065 0.000 2.070 79 A HA -0.050 4.270 4.320 0.000 0.000 0.220 79 A C 2.086 179.584 177.584 -0.143 0.000 1.159 79 A CA 1.495 53.481 52.037 -0.086 0.000 0.656 79 A CB -1.005 17.943 19.000 -0.086 0.000 0.800 79 A HN 0.614 nan 8.150 nan 0.000 0.453 80 I N -1.013 119.441 120.570 -0.193 0.000 2.385 80 I HA -0.099 4.071 4.170 0.000 0.000 0.244 80 I C 2.956 178.894 176.117 -0.299 0.000 1.089 80 I CA 0.794 61.903 61.300 -0.319 0.000 1.410 80 I CB -0.458 37.251 38.000 -0.485 0.000 1.117 80 I HN 0.294 nan 8.210 nan 0.000 0.429 81 A N 0.647 123.312 122.820 -0.258 0.000 1.883 81 A HA -0.287 4.033 4.320 0.000 0.000 0.217 81 A C 2.289 179.695 177.584 -0.297 0.000 1.186 81 A CA 2.030 53.854 52.037 -0.355 0.000 0.624 81 A CB -0.679 18.101 19.000 -0.366 0.000 0.822 81 A HN 0.341 nan 8.150 nan 0.000 0.444 82 M N 0.063 119.553 119.600 -0.184 0.000 2.082 82 M HA -0.131 4.349 4.480 0.000 0.000 0.258 82 M C 2.257 178.500 176.300 -0.094 0.000 1.069 82 M CA 1.852 57.087 55.300 -0.108 0.000 1.102 82 M CB -0.744 31.825 32.600 -0.052 0.000 1.336 82 M HN 0.424 nan 8.290 nan 0.000 0.404 83 A N -0.616 122.136 122.820 -0.113 0.000 1.902 83 A HA -0.148 4.172 4.320 0.000 0.000 0.217 83 A C 2.225 179.758 177.584 -0.085 0.000 1.181 83 A CA 1.702 53.684 52.037 -0.093 0.000 0.623 83 A CB -1.078 17.853 19.000 -0.115 0.000 0.818 83 A HN 0.552 nan 8.150 nan 0.000 0.443 84 L N -0.158 120.978 121.223 -0.144 0.000 2.093 84 L HA -0.131 4.209 4.340 0.000 0.000 0.208 84 L C 2.788 179.686 176.870 0.048 0.000 1.085 84 L CA 1.721 56.474 54.840 -0.146 0.000 0.755 84 L CB -0.538 41.298 42.059 -0.372 0.000 0.904 84 L HN 0.654 nan 8.230 nan 0.000 0.435 85 T N -3.989 110.571 114.554 0.011 0.000 3.160 85 T HA 0.172 4.522 4.350 0.000 0.000 0.257 85 T C 1.343 176.074 174.700 0.052 0.000 1.147 85 T CA 0.620 62.766 62.100 0.076 0.000 1.064 85 T CB 0.464 69.329 68.868 -0.006 0.000 0.949 85 T HN 0.495 nan 8.240 nan 0.000 0.526 86 G N -0.495 108.322 108.800 0.029 0.000 2.229 86 G HA2 0.057 4.017 3.960 0.000 0.000 0.189 86 G HA3 0.057 4.017 3.960 0.000 0.000 0.189 86 G C 0.395 175.300 174.900 0.008 0.000 1.000 86 G CA -0.211 44.903 45.100 0.023 0.000 0.663 86 G HN 0.955 nan 8.290 nan 0.000 0.493 87 G N -0.826 107.973 108.800 -0.001 0.000 2.890 87 G HA2 0.821 4.781 3.960 0.000 0.000 0.189 87 G HA3 0.821 4.781 3.960 0.000 0.000 0.189 87 G C -0.483 174.422 174.900 0.008 0.000 1.342 87 G CA -0.201 44.905 45.100 0.010 0.000 1.026 87 G HN 1.016 nan 8.290 nan 0.000 0.579 88 I N -1.964 118.629 120.570 0.037 0.000 3.195 88 I HA 0.698 4.868 4.170 0.000 0.000 0.313 88 I C -0.426 175.743 176.117 0.087 0.000 1.237 88 I CA -0.879 60.439 61.300 0.030 0.000 0.963 88 I CB 2.257 40.288 38.000 0.052 0.000 1.278 88 I HN 0.810 nan 8.210 nan 0.000 0.460 89 G N 2.468 111.284 108.800 0.026 0.000 2.642 89 G HA2 0.705 4.665 3.960 0.000 0.000 0.293 89 G HA3 0.705 4.665 3.960 0.000 0.000 0.293 89 G C -2.165 172.753 174.900 0.031 0.000 1.341 89 G CA -0.345 44.828 45.100 0.122 0.000 0.916 89 G HN 0.278 nan 8.290 nan 0.000 0.474 90 F N 1.066 121.007 119.950 -0.014 0.000 2.499 90 F HA 0.409 4.936 4.527 0.000 0.000 0.333 90 F C 0.157 175.957 175.800 -0.001 0.000 1.138 90 F CA -1.202 56.788 58.000 -0.018 0.000 0.945 90 F CB 1.792 40.779 39.000 -0.022 0.000 1.181 90 F HN 0.115 nan 8.300 nan 0.000 0.435 91 I N 4.223 124.829 120.570 0.060 0.000 2.618 91 I HA 0.017 4.187 4.170 0.000 0.000 0.284 91 I C 1.030 177.187 176.117 0.066 0.000 1.146 91 I CA -0.256 61.070 61.300 0.044 0.000 1.425 91 I CB -0.342 37.630 38.000 -0.048 0.000 1.383 91 I HN 0.622 nan 8.210 nan 0.000 0.562 92 H N 6.437 125.548 119.070 0.067 0.000 2.745 92 H HA 0.098 4.654 4.556 0.000 0.000 0.373 92 H C -0.082 175.333 175.328 0.145 0.000 1.226 92 H CA -0.102 55.992 56.048 0.078 0.000 1.435 92 H CB 0.193 30.012 29.762 0.096 0.000 1.461 92 H HN 0.788 nan 8.280 nan 0.000 0.616 93 H N 0.005 119.136 119.070 0.102 0.000 2.472 93 H HA 0.251 4.807 4.556 0.000 0.000 0.287 93 H C -0.468 174.910 175.328 0.083 0.000 1.112 93 H CA -0.554 55.506 56.048 0.020 0.000 1.021 93 H CB -0.508 29.281 29.762 0.045 0.000 1.635 93 H HN 0.630 nan 8.280 nan 0.000 0.559 94 N N 1.959 120.881 118.700 0.370 0.000 3.322 94 N HA 0.289 5.029 4.740 0.000 0.000 0.290 94 N C -1.284 174.314 175.510 0.146 0.000 1.297 94 N CA -0.215 52.982 53.050 0.246 0.000 1.167 94 N CB 0.225 38.894 38.487 0.302 0.000 1.434 94 N HN 0.586 nan 8.380 nan 0.000 0.526 95 C N -0.728 118.604 119.300 0.053 0.000 3.038 95 C HA 0.163 4.623 4.460 0.000 0.000 0.371 95 C C 0.354 175.390 174.990 0.077 0.000 1.115 95 C CA -1.411 57.626 59.018 0.032 0.000 1.091 95 C CB -0.048 27.686 27.740 -0.010 0.000 1.426 95 C HN 0.501 nan 8.230 nan 0.000 0.542 96 T N -0.508 114.124 114.554 0.130 0.000 2.923 96 T HA 0.190 4.540 4.350 0.000 0.000 0.309 96 T C -1.083 173.710 174.700 0.154 0.000 1.059 96 T CA 0.890 63.090 62.100 0.165 0.000 1.133 96 T CB 0.062 69.076 68.868 0.242 0.000 1.053 96 T HN 0.681 nan 8.240 nan 0.000 0.530 97 P HA -0.152 nan 4.420 nan 0.000 0.218 97 P C 1.401 178.698 177.300 -0.004 0.000 1.154 97 P CA 1.430 64.544 63.100 0.023 0.000 0.872 97 P CB 0.043 31.716 31.700 -0.044 0.000 0.790 98 E N -1.286 118.926 120.200 0.019 0.000 2.033 98 E HA -0.194 4.156 4.350 0.000 0.000 0.199 98 E C 1.826 178.359 176.600 -0.111 0.000 1.011 98 E CA 1.457 57.811 56.400 -0.076 0.000 0.815 98 E CB -1.259 28.366 29.700 -0.124 0.000 0.755 98 E HN 0.289 nan 8.360 nan 0.000 0.451 99 F N 0.910 120.851 119.950 -0.016 0.000 2.134 99 F HA -0.204 4.323 4.527 0.000 0.000 0.299 99 F C 2.704 178.470 175.800 -0.055 0.000 1.097 99 F CA 1.649 59.633 58.000 -0.027 0.000 1.264 99 F CB -0.239 38.750 39.000 -0.018 0.000 1.001 99 F HN 0.083 nan 8.300 nan 0.000 0.479 100 Q N 0.543 120.414 119.800 0.118 0.000 2.084 100 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 100 Q C 2.322 178.308 176.000 -0.025 0.000 0.978 100 Q CA 1.565 57.369 55.803 0.000 0.000 0.844 100 Q CB -0.303 28.420 28.738 -0.025 0.000 0.898 100 Q HN 0.380 nan 8.270 nan 0.000 0.426 101 A N 0.967 123.763 122.820 -0.040 0.000 1.933 101 A HA -0.245 4.075 4.320 0.000 0.000 0.218 101 A C 1.821 179.368 177.584 -0.061 0.000 1.175 101 A CA 1.749 53.743 52.037 -0.072 0.000 0.628 101 A CB -0.881 18.058 19.000 -0.102 0.000 0.814 101 A HN 0.578 nan 8.150 nan 0.000 0.444 102 N N -0.065 118.604 118.700 -0.051 0.000 2.084 102 N HA -0.159 4.581 4.740 0.000 0.000 0.190 102 N C 1.579 177.082 175.510 -0.012 0.000 1.030 102 N CA 1.632 54.657 53.050 -0.043 0.000 0.849 102 N CB -0.236 38.218 38.487 -0.056 0.000 1.012 102 N HN 0.353 nan 8.380 nan 0.000 0.423 103 E N -0.115 120.089 120.200 0.007 0.000 2.219 103 E HA -0.118 4.232 4.350 0.000 0.000 0.198 103 E C 1.937 178.521 176.600 -0.026 0.000 0.998 103 E CA 0.508 56.910 56.400 0.003 0.000 0.818 103 E CB -0.243 29.455 29.700 -0.003 0.000 0.741 103 E HN 0.284 nan 8.360 nan 0.000 0.477 104 V N 0.816 120.703 119.914 -0.046 0.000 2.256 104 V HA -0.172 3.948 4.120 0.000 0.000 0.240 104 V C 2.608 178.670 176.094 -0.053 0.000 1.036 104 V CA 1.662 63.922 62.300 -0.067 0.000 1.008 104 V CB -0.513 31.258 31.823 -0.087 0.000 0.648 104 V HN 0.176 nan 8.190 nan 0.000 0.453 105 R N 0.531 121.003 120.500 -0.047 0.000 2.103 105 R HA -0.271 4.069 4.340 0.000 0.000 0.242 105 R C 2.419 178.712 176.300 -0.011 0.000 1.142 105 R CA 2.336 58.415 56.100 -0.035 0.000 0.960 105 R CB -0.350 29.928 30.300 -0.036 0.000 0.858 105 R HN 0.531 nan 8.270 nan 0.000 0.439 106 K N 0.002 120.401 120.400 -0.001 0.000 2.044 106 K HA -0.161 4.159 4.320 0.000 0.000 0.210 106 K C 1.852 178.479 176.600 0.045 0.000 1.049 106 K CA 2.022 58.326 56.287 0.029 0.000 0.927 106 K CB -0.060 32.460 32.500 0.032 0.000 0.713 106 K HN 0.096 nan 8.250 nan 0.000 0.443 107 V N 1.116 121.034 119.914 0.006 0.000 2.255 107 V HA -0.176 3.944 4.120 0.000 0.000 0.243 107 V C 2.259 178.359 176.094 0.011 0.000 1.038 107 V CA 1.864 64.157 62.300 -0.011 0.000 1.008 107 V CB -0.503 31.279 31.823 -0.068 0.000 0.645 107 V HN 0.300 nan 8.190 nan 0.000 0.449 108 K N 1.392 121.779 120.400 -0.021 0.000 2.293 108 K HA -0.194 4.126 4.320 0.000 0.000 0.204 108 K C 1.304 177.901 176.600 -0.005 0.000 1.045 108 K CA 1.481 57.752 56.287 -0.026 0.000 0.933 108 K CB -0.276 32.195 32.500 -0.048 0.000 0.736 108 K HN 0.711 nan 8.250 nan 0.000 0.463 109 K N -1.290 119.119 120.400 0.015 0.000 3.045 109 K HA 0.085 4.405 4.320 0.000 0.000 0.211 109 K C -0.882 175.731 176.600 0.021 0.000 1.141 109 K CA -0.786 55.499 56.287 -0.003 0.000 1.036 109 K CB -0.085 32.401 32.500 -0.024 0.000 0.851 109 K HN -0.012 nan 8.250 nan 0.000 0.462 110 Y N 1.626 121.885 120.300 -0.070 0.000 2.308 110 Y HA 0.294 4.844 4.550 -0.000 0.000 0.329 110 Y C -0.767 175.076 175.900 -0.094 0.000 1.111 110 Y CA -0.409 57.657 58.100 -0.057 0.000 1.179 110 Y CB 1.245 39.680 38.460 -0.042 0.000 1.201 110 Y HN 0.424 nan 8.280 nan 0.000 0.483 111 E N 5.272 125.008 120.200 -0.773 0.000 2.275 111 E HA 0.168 4.518 4.350 0.000 0.000 0.270 111 E C -1.247 174.977 176.600 -0.627 0.000 0.882 111 E CA -0.972 55.037 56.400 -0.653 0.000 0.758 111 E CB 1.233 30.496 29.700 -0.728 0.000 1.195 111 E HN 0.662 nan 8.360 nan 0.000 0.419 112 Q N 2.050 121.637 119.800 -0.354 0.000 2.431 112 Q HA -0.063 4.277 4.340 0.000 0.000 0.349 112 Q C 0.988 177.032 176.000 0.073 0.000 1.119 112 Q CA 2.303 58.049 55.803 -0.094 0.000 1.065 112 Q CB 0.696 29.471 28.738 0.062 0.000 1.149 112 Q HN 0.959 nan 8.270 nan 0.000 0.403 113 G N 3.554 112.397 108.800 0.072 0.000 2.779 113 G HA2 -0.344 3.616 3.960 0.000 0.000 0.230 113 G HA3 -0.344 3.616 3.960 0.000 0.000 0.230 113 G C -0.009 174.942 174.900 0.085 0.000 1.243 113 G CA 0.289 45.446 45.100 0.095 0.000 0.769 113 G HN 0.541 nan 8.290 nan 0.000 0.516 114 F N 2.266 122.133 119.950 -0.138 0.000 2.607 114 F HA 0.393 4.920 4.527 0.000 0.000 0.374 114 F C 1.666 177.402 175.800 -0.107 0.000 1.104 114 F CA -0.519 57.410 58.000 -0.120 0.000 1.296 114 F CB 0.175 39.088 39.000 -0.145 0.000 1.085 114 F HN 0.195 nan 8.300 nan 0.000 0.584 115 I N 3.269 123.876 120.570 0.061 0.000 2.845 115 I HA -0.173 3.997 4.170 0.000 0.000 0.296 115 I C 1.581 177.749 176.117 0.084 0.000 1.216 115 I CA 0.301 61.633 61.300 0.054 0.000 1.438 115 I CB 0.607 38.626 38.000 0.031 0.000 1.342 115 I HN 0.882 nan 8.210 nan 0.000 0.577 116 T N 3.091 117.707 114.554 0.104 0.000 2.327 116 T HA -0.222 4.129 4.350 0.000 0.000 0.228 116 T C 0.331 175.100 174.700 0.116 0.000 1.459 116 T CA 1.096 63.286 62.100 0.149 0.000 1.258 116 T CB -0.111 68.845 68.868 0.148 0.000 0.865 116 T HN 0.626 nan 8.240 nan 0.000 0.390 117 D N 2.339 122.795 120.400 0.092 0.000 2.364 117 D HA 0.269 4.909 4.640 0.000 0.000 0.251 117 D C -2.724 173.612 176.300 0.059 0.000 1.282 117 D CA -1.070 52.973 54.000 0.073 0.000 0.927 117 D CB 1.197 42.041 40.800 0.072 0.000 1.267 117 D HN 0.409 nan 8.370 nan 0.000 0.531 118 P HA -0.099 nan 4.420 nan 0.000 0.255 118 P C 0.462 177.784 177.300 0.038 0.000 1.161 118 P CA 0.002 63.126 63.100 0.040 0.000 0.768 118 P CB 0.893 32.612 31.700 0.032 0.000 0.746 119 V N 4.746 124.683 119.914 0.038 0.000 3.032 119 V HA 0.142 4.262 4.120 0.000 0.000 0.307 119 V C 0.213 176.326 176.094 0.030 0.000 1.097 119 V CA 0.325 62.647 62.300 0.037 0.000 1.191 119 V CB 1.232 33.076 31.823 0.035 0.000 0.964 119 V HN 0.540 nan 8.190 nan 0.000 0.494 120 V N 6.148 126.079 119.914 0.030 0.000 3.242 120 V HA 0.613 4.733 4.120 0.000 0.000 0.298 120 V C -1.206 174.902 176.094 0.024 0.000 1.352 120 V CA -0.631 61.684 62.300 0.024 0.000 1.052 120 V CB 2.384 34.220 31.823 0.021 0.000 1.101 120 V HN 0.904 nan 8.190 nan 0.000 0.446 121 L N 2.073 123.308 121.223 0.021 0.000 2.327 121 L HA 0.710 5.050 4.340 0.000 0.000 0.258 121 L C -0.234 176.646 176.870 0.017 0.000 1.024 121 L CA -0.627 54.225 54.840 0.021 0.000 0.825 121 L CB 2.281 44.353 42.059 0.023 0.000 1.386 121 L HN 0.690 nan 8.230 nan 0.000 0.417 122 S N -0.313 115.395 115.700 0.013 0.000 2.651 122 S HA 0.450 4.920 4.470 0.000 0.000 0.291 122 S C -1.937 172.665 174.600 0.004 0.000 1.141 122 S CA -1.430 56.770 58.200 0.001 0.000 1.027 122 S CB 1.505 64.698 63.200 -0.011 0.000 1.043 122 S HN 0.369 nan 8.310 nan 0.000 0.530 123 P HA -0.061 nan 4.420 nan 0.000 0.219 123 P C -0.098 177.167 177.300 -0.058 0.000 1.146 123 P CA 1.060 64.147 63.100 -0.023 0.000 0.808 123 P CB 0.098 31.747 31.700 -0.084 0.000 0.779 157 I N 0.394 120.973 120.570 0.016 0.000 3.427 157 I HA 0.239 4.409 4.170 0.000 0.000 0.272 157 I C 0.664 176.794 176.117 0.021 0.000 1.285 157 I CA -0.164 61.145 61.300 0.015 0.000 1.300 157 I CB 0.274 38.280 38.000 0.010 0.000 1.378 157 I HN 0.293 nan 8.210 nan 0.000 0.634 158 I N 2.019 122.601 120.570 0.021 0.000 2.769 158 I HA 0.084 4.254 4.170 0.000 0.000 0.272 158 I C -0.434 175.697 176.117 0.023 0.000 1.408 158 I CA -0.363 60.952 61.300 0.026 0.000 0.925 158 I CB 0.304 38.322 38.000 0.029 0.000 1.407 158 I HN 0.560 nan 8.210 nan 0.000 0.550 159 S N 1.055 116.768 115.700 0.022 0.000 2.528 159 S HA 0.251 4.721 4.470 0.000 0.000 0.277 159 S C 1.424 176.039 174.600 0.025 0.000 1.297 159 S CA -0.298 57.915 58.200 0.021 0.000 1.052 159 S CB 1.544 64.755 63.200 0.018 0.000 0.917 159 S HN 0.475 nan 8.310 nan 0.000 0.492 160 S N 3.685 119.399 115.700 0.023 0.000 2.465 160 S HA -0.339 4.131 4.470 0.000 0.000 0.263 160 S C 2.234 176.853 174.600 0.033 0.000 1.135 160 S CA 1.962 60.177 58.200 0.024 0.000 1.118 160 S CB -0.618 62.593 63.200 0.018 0.000 0.994 160 S HN 0.840 nan 8.310 nan 0.000 0.455 161 R N 1.926 122.448 120.500 0.037 0.000 2.234 161 R HA -0.236 4.104 4.340 0.000 0.000 0.241 161 R C 1.520 177.861 176.300 0.067 0.000 1.115 161 R CA 2.248 58.379 56.100 0.051 0.000 0.913 161 R CB -1.907 28.421 30.300 0.046 0.000 0.911 161 R HN 0.547 nan 8.270 nan 0.000 0.430 162 D N 1.026 121.461 120.400 0.060 0.000 2.120 162 D HA -0.161 4.479 4.640 0.000 0.000 0.191 162 D C 2.204 178.548 176.300 0.073 0.000 0.994 162 D CA 2.007 56.048 54.000 0.068 0.000 0.838 162 D CB -0.419 40.412 40.800 0.052 0.000 0.976 162 D HN 0.309 nan 8.370 nan 0.000 0.447 163 I N 1.856 122.460 120.570 0.056 0.000 2.210 163 I HA -0.357 3.813 4.170 0.000 0.000 0.249 163 I C 1.913 178.063 176.117 0.055 0.000 1.047 163 I CA 1.454 62.786 61.300 0.054 0.000 1.323 163 I CB -0.732 37.288 38.000 0.033 0.000 1.017 163 I HN 0.007 nan 8.210 nan 0.000 0.427 164 D N 0.896 121.318 120.400 0.037 0.000 2.098 164 D HA -0.093 4.547 4.640 0.000 0.000 0.207 164 D C 0.976 177.261 176.300 -0.025 0.000 0.979 164 D CA 1.281 55.270 54.000 -0.019 0.000 0.878 164 D CB -0.517 40.264 40.800 -0.032 0.000 1.028 164 D HN 0.111 nan 8.370 nan 0.000 0.452 165 F N 0.148 120.108 119.950 0.016 0.000 2.284 165 F HA 0.269 4.796 4.527 -0.000 0.000 0.297 165 F C 1.117 176.920 175.800 0.004 0.000 1.215 165 F CA -0.642 57.362 58.000 0.007 0.000 1.120 165 F CB -0.016 38.986 39.000 0.003 0.000 1.426 165 F HN 0.001 nan 8.300 nan 0.000 0.514 171 H N 3.310 122.377 119.070 -0.006 0.000 3.681 171 H HA 0.138 4.694 4.556 0.000 0.000 0.242 171 H C -0.368 174.939 175.328 -0.035 0.000 1.428 171 H CA 0.212 56.253 56.048 -0.012 0.000 1.560 171 H CB -0.827 28.935 29.762 -0.000 0.000 1.762 171 H HN 0.340 nan 8.280 nan 0.000 0.592 172 D N 0.757 121.180 120.400 0.040 0.000 2.383 172 D HA -0.115 4.525 4.640 0.000 0.000 0.233 172 D C 0.481 176.698 176.300 -0.139 0.000 1.233 172 D CA 0.052 54.015 54.000 -0.061 0.000 0.881 172 D CB 0.712 41.455 40.800 -0.095 0.000 1.212 172 D HN 0.435 nan 8.370 nan 0.000 0.467 173 C N 3.175 122.319 119.300 -0.261 0.000 2.447 173 C HA 0.107 4.567 4.460 0.000 0.000 0.402 173 C C 0.294 174.717 174.990 -0.945 0.000 1.473 173 C CA -0.191 58.572 59.018 -0.425 0.000 1.402 173 C CB -2.651 24.820 27.740 -0.448 0.000 2.435 173 C HN 0.549 nan 8.230 nan 0.000 0.626 174 F N 0.722 120.691 119.950 0.031 0.000 1.380 174 F HA -0.267 4.260 4.527 0.000 0.000 0.071 174 F C 0.555 176.367 175.800 0.020 0.000 0.134 174 F CA 0.319 58.331 58.000 0.020 0.000 0.292 174 F CB -0.978 38.031 39.000 0.015 0.000 0.773 174 F HN 0.350 nan 8.300 nan 0.000 0.663 175 L N -0.402 121.021 121.223 0.333 0.000 1.994 175 L HA -0.126 4.214 4.340 0.000 0.000 0.208 175 L C 2.686 179.704 176.870 0.246 0.000 1.071 175 L CA 1.972 56.934 54.840 0.204 0.000 0.745 175 L CB -0.787 41.355 42.059 0.139 0.000 0.892 175 L HN 0.843 nan 8.230 nan 0.000 0.431 176 E N 0.294 120.735 120.200 0.401 0.000 2.187 176 E HA -0.269 4.081 4.350 0.000 0.000 0.199 176 E C 1.946 178.723 176.600 0.296 0.000 1.004 176 E CA 1.429 58.019 56.400 0.316 0.000 0.813 176 E CB 0.115 29.973 29.700 0.263 0.000 0.736 176 E HN 0.496 nan 8.360 nan 0.000 0.468 177 E N 0.363 120.719 120.200 0.260 0.000 2.014 177 E HA -0.106 4.244 4.350 0.000 0.000 0.190 177 E C 2.250 178.817 176.600 -0.054 0.000 0.980 177 E CA 0.999 57.360 56.400 -0.065 0.000 0.807 177 E CB -0.287 29.029 29.700 -0.640 0.000 0.770 177 E HN 0.456 nan 8.360 nan 0.000 0.451 178 I N -1.078 119.448 120.570 -0.072 0.000 3.294 178 I HA -0.041 4.129 4.170 0.000 0.000 0.287 178 I C 0.592 176.723 176.117 0.023 0.000 1.328 178 I CA 0.599 61.888 61.300 -0.019 0.000 1.375 178 I CB -0.151 37.851 38.000 0.003 0.000 1.045 178 I HN -0.077 nan 8.210 nan 0.000 0.522 179 M N 1.469 121.092 119.600 0.040 0.000 2.450 179 M HA 0.171 4.651 4.480 0.000 0.000 0.194 179 M C -0.756 175.578 176.300 0.057 0.000 1.021 179 M CA 0.167 55.496 55.300 0.049 0.000 0.915 179 M CB 1.476 34.109 32.600 0.055 0.000 2.919 179 M HN -0.076 nan 8.290 nan 0.000 0.374 180 T N 2.188 116.769 114.554 0.045 0.000 3.400 180 T HA 0.264 4.614 4.350 0.000 0.000 0.364 180 T C 0.488 175.208 174.700 0.034 0.000 1.636 180 T CA -0.442 61.685 62.100 0.046 0.000 1.211 180 T CB 0.194 69.087 68.868 0.041 0.000 1.180 180 T HN 0.134 nan 8.240 nan 0.000 0.730 181 K N 3.609 124.029 120.400 0.034 0.000 2.228 181 K HA 0.170 4.490 4.320 0.000 0.000 0.284 181 K C 0.695 177.308 176.600 0.022 0.000 1.088 181 K CA -0.220 56.083 56.287 0.026 0.000 0.941 181 K CB 0.302 32.816 32.500 0.024 0.000 1.158 181 K HN 0.565 nan 8.250 nan 0.000 0.438 182 R N 1.970 122.481 120.500 0.019 0.000 2.547 182 R HA -0.134 4.206 4.340 0.000 0.000 0.269 182 R C 1.456 177.764 176.300 0.013 0.000 0.968 182 R CA 0.195 56.304 56.100 0.016 0.000 1.101 182 R CB 0.275 30.583 30.300 0.013 0.000 0.898 182 R HN 0.507 nan 8.270 nan 0.000 0.416 183 E N 1.939 122.146 120.200 0.012 0.000 2.118 183 E HA -0.206 4.144 4.350 0.000 0.000 0.195 183 E C -0.187 176.417 176.600 0.007 0.000 0.992 183 E CA 1.255 57.660 56.400 0.009 0.000 0.804 183 E CB -0.400 29.306 29.700 0.009 0.000 0.741 183 E HN 0.582 nan 8.360 nan 0.000 0.458 184 D N 1.419 121.823 120.400 0.007 0.000 2.429 184 D HA 0.317 4.957 4.640 0.000 0.000 0.253 184 D C -0.356 175.947 176.300 0.005 0.000 1.294 184 D CA 0.381 54.384 54.000 0.005 0.000 1.063 184 D CB -0.095 40.708 40.800 0.005 0.000 1.096 184 D HN 0.075 nan 8.370 nan 0.000 0.516 185 L N 0.673 121.897 121.223 0.003 0.000 2.540 185 L HA 0.367 4.707 4.340 0.000 0.000 0.256 185 L C -0.879 175.991 176.870 -0.001 0.000 1.001 185 L CA -1.215 53.626 54.840 0.002 0.000 0.843 185 L CB 1.691 43.753 42.059 0.004 0.000 1.436 185 L HN 0.054 nan 8.230 nan 0.000 0.410 186 V N 1.990 121.902 119.914 -0.003 0.000 2.416 186 V HA 0.312 4.432 4.120 0.000 0.000 0.267 186 V C -0.180 175.907 176.094 -0.011 0.000 1.007 186 V CA 0.032 62.328 62.300 -0.007 0.000 1.102 186 V CB -0.451 31.367 31.823 -0.009 0.000 1.035 186 V HN 0.433 nan 8.190 nan 0.000 0.473 187 V N 3.057 122.964 119.914 -0.012 0.000 3.167 187 V HA 1.011 5.131 4.120 0.000 0.000 0.310 187 V C 0.227 176.310 176.094 -0.017 0.000 1.207 187 V CA -0.322 61.969 62.300 -0.015 0.000 1.059 187 V CB 1.941 33.759 31.823 -0.009 0.000 1.079 187 V HN 1.214 nan 8.190 nan 0.000 0.446 188 A N 1.643 124.450 122.820 -0.021 0.000 2.435 188 A HA 0.980 5.301 4.320 0.000 0.000 0.304 188 A C -2.986 174.591 177.584 -0.011 0.000 1.064 188 A CA -1.716 50.309 52.037 -0.020 0.000 0.727 188 A CB 2.002 20.981 19.000 -0.035 0.000 1.284 188 A HN 0.598 nan 8.150 nan 0.000 0.415 189 P HA 0.273 nan 4.420 nan 0.000 0.276 189 P C 0.792 178.099 177.300 0.010 0.000 1.252 189 P CA 0.304 63.406 63.100 0.003 0.000 0.802 189 P CB 1.184 32.886 31.700 0.003 0.000 1.035 190 A N 1.922 124.753 122.820 0.018 0.000 2.139 190 A HA -0.118 4.202 4.320 0.000 0.000 0.221 190 A C 2.141 179.746 177.584 0.035 0.000 1.159 190 A CA 1.908 53.963 52.037 0.031 0.000 0.662 190 A CB -1.780 17.236 19.000 0.026 0.000 0.796 190 A HN 0.704 nan 8.150 nan 0.000 0.463 191 G N -0.682 108.132 108.800 0.024 0.000 2.776 191 G HA2 0.184 4.144 3.960 0.000 0.000 0.209 191 G HA3 0.184 4.144 3.960 0.000 0.000 0.209 191 G C 0.581 175.499 174.900 0.029 0.000 1.145 191 G CA 0.195 45.310 45.100 0.024 0.000 0.791 191 G HN 0.496 nan 8.290 nan 0.000 0.530 192 I N 2.160 122.747 120.570 0.030 0.000 2.996 192 I HA 0.124 4.294 4.170 0.000 0.000 0.311 192 I C -0.048 176.101 176.117 0.054 0.000 1.219 192 I CA 0.494 61.804 61.300 0.017 0.000 1.452 192 I CB 0.311 38.310 38.000 -0.002 0.000 1.319 192 I HN -0.025 nan 8.210 nan 0.000 0.564 193 T N 7.371 121.937 114.554 0.019 0.000 2.889 193 T HA 0.333 4.683 4.350 0.000 0.000 0.315 193 T C 1.042 175.744 174.700 0.003 0.000 1.291 193 T CA -0.679 61.453 62.100 0.053 0.000 1.028 193 T CB 1.241 70.137 68.868 0.046 0.000 1.235 193 T HN 0.496 nan 8.240 nan 0.000 0.491 194 L N 0.579 121.824 121.223 0.037 0.000 2.187 194 L HA -0.150 4.190 4.340 0.000 0.000 0.213 194 L C 2.369 179.235 176.870 -0.006 0.000 1.100 194 L CA 1.322 56.164 54.840 0.003 0.000 0.765 194 L CB -0.768 41.321 42.059 0.051 0.000 0.904 194 L HN 0.636 nan 8.230 nan 0.000 0.437 195 K N 0.713 121.117 120.400 0.007 0.000 1.963 195 K HA -0.177 4.143 4.320 0.000 0.000 0.216 195 K C 1.995 178.590 176.600 -0.009 0.000 1.045 195 K CA 1.559 57.847 56.287 0.002 0.000 0.954 195 K CB -0.330 32.175 32.500 0.009 0.000 0.732 195 K HN 0.074 nan 8.250 nan 0.000 0.442 196 E N 0.983 121.177 120.200 -0.011 0.000 2.153 196 E HA -0.147 4.203 4.350 0.000 0.000 0.194 196 E C 1.756 178.337 176.600 -0.031 0.000 0.988 196 E CA 1.109 57.499 56.400 -0.017 0.000 0.811 196 E CB -0.274 29.418 29.700 -0.013 0.000 0.746 196 E HN 0.397 nan 8.360 nan 0.000 0.466 197 A N 1.796 124.587 122.820 -0.048 0.000 2.021 197 A HA -0.346 3.975 4.320 0.000 0.000 0.206 197 A C 1.856 179.405 177.584 -0.058 0.000 1.210 197 A CA 2.004 53.996 52.037 -0.075 0.000 0.733 197 A CB -1.134 17.792 19.000 -0.124 0.000 0.839 197 A HN 0.264 nan 8.150 nan 0.000 0.495 198 N N -0.337 118.330 118.700 -0.054 0.000 2.106 198 N HA -0.295 4.445 4.740 0.000 0.000 0.200 198 N C 1.813 177.307 175.510 -0.027 0.000 1.014 198 N CA 2.083 55.110 53.050 -0.037 0.000 0.891 198 N CB -0.588 37.884 38.487 -0.026 0.000 1.069 198 N HN 0.760 nan 8.380 nan 0.000 0.490 199 E N 0.955 121.142 120.200 -0.022 0.000 2.021 199 E HA -0.185 4.165 4.350 0.000 0.000 0.200 199 E C 2.196 178.786 176.600 -0.017 0.000 1.015 199 E CA 1.297 57.687 56.400 -0.016 0.000 0.824 199 E CB -0.200 29.493 29.700 -0.012 0.000 0.762 199 E HN 0.321 nan 8.360 nan 0.000 0.454 200 I N 1.197 121.754 120.570 -0.021 0.000 2.300 200 I HA -0.301 3.869 4.170 0.000 0.000 0.252 200 I C 2.328 178.432 176.117 -0.021 0.000 1.119 200 I CA 0.569 61.857 61.300 -0.020 0.000 1.384 200 I CB -0.282 37.704 38.000 -0.025 0.000 1.062 200 I HN 0.336 nan 8.210 nan 0.000 0.426 201 L N 0.349 121.556 121.223 -0.026 0.000 2.187 201 L HA -0.228 4.112 4.340 0.000 0.000 0.213 201 L C 2.520 179.380 176.870 -0.016 0.000 1.100 201 L CA 1.831 56.656 54.840 -0.025 0.000 0.765 201 L CB -1.089 40.952 42.059 -0.031 0.000 0.904 201 L HN 0.453 nan 8.230 nan 0.000 0.437 202 Q N -0.739 119.052 119.800 -0.014 0.000 2.050 202 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 202 Q C 2.276 178.272 176.000 -0.007 0.000 0.980 202 Q CA 1.399 57.196 55.803 -0.009 0.000 0.840 202 Q CB -0.119 28.614 28.738 -0.008 0.000 0.898 202 Q HN 0.242 nan 8.270 nan 0.000 0.424 203 R N 0.676 121.172 120.500 -0.008 0.000 2.113 203 R HA -0.139 4.201 4.340 0.000 0.000 0.244 203 R C 2.338 178.634 176.300 -0.006 0.000 1.142 203 R CA 1.938 58.034 56.100 -0.006 0.000 0.953 203 R CB -0.500 29.796 30.300 -0.007 0.000 0.860 203 R HN 0.361 nan 8.270 nan 0.000 0.438 204 S N 0.103 115.799 115.700 -0.008 0.000 2.593 204 S HA 0.073 4.543 4.470 0.000 0.000 0.217 204 S C 0.260 174.857 174.600 -0.005 0.000 0.966 204 S CA -0.135 58.061 58.200 -0.006 0.000 0.914 204 S CB 0.143 63.337 63.200 -0.009 0.000 0.776 204 S HN 0.119 nan 8.310 nan 0.000 0.523 205 K N -0.034 120.362 120.400 -0.005 0.000 2.914 205 K HA -0.185 4.135 4.320 0.000 0.000 0.253 205 K C 0.091 176.689 176.600 -0.004 0.000 0.986 205 K CA 1.115 57.400 56.287 -0.004 0.000 0.730 205 K CB -1.484 31.016 32.500 -0.001 0.000 1.228 205 K HN 0.595 nan 8.250 nan 0.000 0.483 206 K N -0.590 119.806 120.400 -0.007 0.000 2.416 206 K HA 0.561 4.881 4.320 0.000 0.000 0.244 206 K C 1.166 177.759 176.600 -0.012 0.000 1.044 206 K CA 0.260 56.542 56.287 -0.007 0.000 0.972 206 K CB 1.027 33.522 32.500 -0.009 0.000 1.286 206 K HN 0.024 nan 8.250 nan 0.000 0.500 207 G N 0.548 109.341 108.800 -0.013 0.000 3.979 207 G HA2 0.176 4.136 3.960 0.000 0.000 0.287 207 G HA3 0.176 4.136 3.960 0.000 0.000 0.287 207 G C -0.990 173.895 174.900 -0.024 0.000 1.011 207 G CA -0.369 44.722 45.100 -0.016 0.000 0.818 207 G HN 0.395 nan 8.290 nan 0.000 0.470 208 K N 0.827 121.210 120.400 -0.030 0.000 3.335 208 K HA 0.103 4.423 4.320 0.000 0.000 0.179 208 K C -0.241 176.331 176.600 -0.045 0.000 1.179 208 K CA -0.620 55.642 56.287 -0.041 0.000 0.763 208 K CB -0.802 31.683 32.500 -0.026 0.000 1.022 208 K HN 0.348 nan 8.250 nan 0.000 0.560 209 L N 1.091 122.280 121.223 -0.056 0.000 2.490 209 L HA 0.378 4.718 4.340 0.000 0.000 0.274 209 L C -2.295 174.537 176.870 -0.063 0.000 1.201 209 L CA -0.671 54.138 54.840 -0.052 0.000 0.869 209 L CB 0.252 42.279 42.059 -0.054 0.000 1.123 209 L HN 0.112 nan 8.230 nan 0.000 0.484 210 P HA 0.403 nan 4.420 nan 0.000 0.282 210 P C -1.149 176.127 177.300 -0.040 0.000 1.249 210 P CA -0.308 62.769 63.100 -0.038 0.000 0.806 210 P CB 1.819 33.508 31.700 -0.018 0.000 0.984 211 I N 2.037 122.586 120.570 -0.035 0.000 2.608 211 I HA 0.473 4.643 4.170 0.000 0.000 0.295 211 I C 0.084 176.203 176.117 0.004 0.000 1.049 211 I CA -0.905 60.382 61.300 -0.022 0.000 1.063 211 I CB 2.093 40.072 38.000 -0.034 0.000 1.248 211 I HN 0.196 nan 8.210 nan 0.000 0.424 212 V N 1.723 121.642 119.914 0.009 0.000 3.049 212 V HA 0.600 4.720 4.120 0.000 0.000 0.309 212 V C 0.215 176.319 176.094 0.017 0.000 1.148 212 V CA -0.825 61.484 62.300 0.015 0.000 0.990 212 V CB 1.621 33.450 31.823 0.009 0.000 1.039 212 V HN 0.818 nan 8.190 nan 0.000 0.430 213 N N 1.662 120.373 118.700 0.019 0.000 2.063 213 N HA -0.056 4.684 4.740 0.000 0.000 0.192 213 N C 0.709 176.226 175.510 0.012 0.000 1.071 213 N CA 1.709 54.769 53.050 0.017 0.000 0.858 213 N CB 0.009 38.506 38.487 0.015 0.000 1.050 213 N HN 0.801 nan 8.380 nan 0.000 0.434 214 E N -0.843 119.362 120.200 0.009 0.000 2.701 214 E HA 0.095 4.445 4.350 0.000 0.000 0.201 214 E C -0.632 175.971 176.600 0.006 0.000 0.961 214 E CA 0.011 56.416 56.400 0.007 0.000 1.659 214 E CB 0.205 29.909 29.700 0.006 0.000 1.970 214 E HN 0.311 nan 8.360 nan 0.000 1.021 215 D N 3.275 123.679 120.400 0.006 0.000 3.057 215 D HA 0.080 4.720 4.640 0.000 0.000 0.246 215 D C -0.631 175.671 176.300 0.005 0.000 1.238 215 D CA -0.049 53.954 54.000 0.004 0.000 0.949 215 D CB -0.134 40.668 40.800 0.003 0.000 1.086 215 D HN -0.063 nan 8.370 nan 0.000 0.487 216 D N 1.896 122.299 120.400 0.005 0.000 2.861 216 D HA -0.226 4.414 4.640 0.000 0.000 0.216 216 D C 0.047 176.350 176.300 0.005 0.000 1.220 216 D CA 0.942 54.945 54.000 0.005 0.000 0.602 216 D CB -0.825 39.977 40.800 0.004 0.000 1.007 216 D HN 0.635 nan 8.370 nan 0.000 0.400 217 E N -0.114 120.090 120.200 0.007 0.000 2.437 217 E HA 0.213 4.563 4.350 0.000 0.000 0.238 217 E C 0.128 176.735 176.600 0.011 0.000 0.969 217 E CA -1.067 55.337 56.400 0.007 0.000 0.759 217 E CB 1.175 30.878 29.700 0.005 0.000 1.283 217 E HN -0.012 nan 8.360 nan 0.000 0.416 218 L N 4.296 125.526 121.223 0.012 0.000 2.927 218 L HA -0.137 4.203 4.340 0.000 0.000 0.292 218 L C 0.495 177.380 176.870 0.025 0.000 1.088 218 L CA 0.857 55.707 54.840 0.016 0.000 0.969 218 L CB 0.368 42.435 42.059 0.014 0.000 1.399 218 L HN 0.638 nan 8.230 nan 0.000 0.458 219 V N 5.641 125.576 119.914 0.035 0.000 2.649 219 V HA 0.209 4.329 4.120 0.000 0.000 0.248 219 V C 1.019 177.160 176.094 0.079 0.000 1.054 219 V CA 1.219 63.549 62.300 0.049 0.000 1.073 219 V CB -0.207 31.650 31.823 0.057 0.000 0.699 219 V HN 0.995 nan 8.190 nan 0.000 0.463 220 A N -0.278 122.592 122.820 0.083 0.000 2.522 220 A HA 0.710 5.030 4.320 0.000 0.000 0.291 220 A C -2.214 175.382 177.584 0.019 0.000 1.039 220 A CA -0.537 51.567 52.037 0.110 0.000 0.643 220 A CB 0.944 20.134 19.000 0.316 0.000 1.310 220 A HN 0.137 nan 8.150 nan 0.000 0.436 221 I N 0.604 121.161 120.570 -0.022 0.000 2.478 221 I HA 0.524 4.694 4.170 0.000 0.000 0.287 221 I C -0.420 175.582 176.117 -0.192 0.000 1.042 221 I CA -0.514 60.732 61.300 -0.090 0.000 1.067 221 I CB 1.388 39.363 38.000 -0.041 0.000 1.233 221 I HN 0.435 nan 8.210 nan 0.000 0.431 222 I N 4.219 124.612 120.570 -0.296 0.000 2.638 222 I HA 0.690 4.860 4.170 0.000 0.000 0.286 222 I C 0.634 176.641 176.117 -0.185 0.000 1.088 222 I CA -0.198 60.878 61.300 -0.374 0.000 1.397 222 I CB 0.975 38.736 38.000 -0.399 0.000 1.414 222 I HN 0.847 nan 8.210 nan 0.000 0.566 223 A N 6.012 128.747 122.820 -0.142 0.000 2.486 223 A HA 0.587 4.907 4.320 0.000 0.000 0.300 223 A C 0.750 178.307 177.584 -0.045 0.000 1.048 223 A CA -0.673 51.322 52.037 -0.069 0.000 0.696 223 A CB 1.507 20.487 19.000 -0.034 0.000 1.278 223 A HN 0.728 nan 8.150 nan 0.000 0.405 224 R N 0.167 120.649 120.500 -0.029 0.000 2.062 224 R HA -0.014 4.326 4.340 0.000 0.000 0.229 224 R C 1.397 177.697 176.300 0.001 0.000 1.128 224 R CA 1.603 57.694 56.100 -0.015 0.000 0.960 224 R CB -0.281 30.012 30.300 -0.012 0.000 0.855 224 R HN 0.748 nan 8.270 nan 0.000 0.432 228 K N 1.507 121.917 120.400 0.017 0.000 2.387 228 K HA 0.222 4.542 4.320 0.000 0.000 0.203 228 K C -0.395 176.210 176.600 0.008 0.000 1.030 228 K CA 0.138 56.431 56.287 0.011 0.000 1.099 228 K CB 0.604 33.109 32.500 0.009 0.000 0.863 228 K HN 0.225 nan 8.250 nan 0.000 0.529 229 K N 0.681 121.087 120.400 0.010 0.000 2.642 229 K HA 0.015 4.335 4.320 0.000 0.000 0.229 229 K C -1.163 175.438 176.600 0.002 0.000 1.576 229 K CA -0.462 55.827 56.287 0.005 0.000 0.768 229 K CB -0.893 31.606 32.500 -0.002 0.000 1.363 229 K HN 0.064 nan 8.250 nan 0.000 0.443 230 N N 1.982 120.693 118.700 0.019 0.000 2.151 230 N HA -0.117 4.623 4.740 0.000 0.000 0.265 230 N C -0.539 174.959 175.510 -0.020 0.000 1.254 230 N CA 0.142 53.212 53.050 0.033 0.000 0.823 230 N CB 0.598 39.132 38.487 0.078 0.000 1.061 230 N HN 0.409 nan 8.380 nan 0.000 0.472 231 R N 0.781 121.227 120.500 -0.090 0.000 2.811 231 R HA 0.230 4.570 4.340 0.000 0.000 0.237 231 R C -0.389 175.725 176.300 -0.310 0.000 1.231 231 R CA -0.363 55.596 56.100 -0.235 0.000 1.070 231 R CB 0.084 30.155 30.300 -0.382 0.000 1.126 231 R HN 0.702 nan 8.270 nan 0.000 0.540 232 D N -0.737 119.407 120.400 -0.427 0.000 2.649 232 D HA 0.207 4.847 4.640 0.000 0.000 0.249 232 D C -1.599 174.417 176.300 -0.474 0.000 1.112 232 D CA -0.664 53.153 54.000 -0.305 0.000 0.850 232 D CB 0.780 41.503 40.800 -0.128 0.000 1.399 232 D HN 0.383 nan 8.370 nan 0.000 0.503 233 Y N 4.116 124.445 120.300 0.047 0.000 2.944 233 Y HA 0.294 4.844 4.550 0.000 0.000 0.335 233 Y C -1.296 174.629 175.900 0.043 0.000 1.075 233 Y CA -1.617 56.517 58.100 0.058 0.000 1.240 233 Y CB 1.460 39.971 38.460 0.084 0.000 1.167 233 Y HN 0.354 nan 8.280 nan 0.000 0.555 234 P HA -0.115 nan 4.420 nan 0.000 0.223 234 P C 0.784 178.128 177.300 0.074 0.000 1.151 234 P CA 1.259 64.401 63.100 0.070 0.000 0.787 234 P CB 0.646 32.365 31.700 0.032 0.000 0.788 235 L N -1.244 120.035 121.223 0.094 0.000 2.616 235 L HA 0.294 4.634 4.340 0.000 0.000 0.229 235 L C 1.163 178.076 176.870 0.072 0.000 1.110 235 L CA -0.469 54.413 54.840 0.070 0.000 0.884 235 L CB -0.558 41.536 42.059 0.058 0.000 1.115 235 L HN -0.173 nan 8.230 nan 0.000 0.481 236 A N 0.714 123.597 122.820 0.105 0.000 2.622 236 A HA -0.009 4.311 4.320 0.000 0.000 0.235 236 A C 0.522 178.126 177.584 0.033 0.000 1.013 236 A CA 0.561 52.640 52.037 0.071 0.000 0.765 236 A CB -0.079 18.975 19.000 0.090 0.000 0.921 236 A HN 0.289 nan 8.150 nan 0.000 0.506 237 S N 3.354 119.058 115.700 0.007 0.000 2.404 237 S HA 0.421 4.891 4.470 0.000 0.000 0.309 237 S C -0.025 174.567 174.600 -0.013 0.000 1.076 237 S CA -0.564 57.634 58.200 -0.003 0.000 1.095 237 S CB 0.455 63.648 63.200 -0.011 0.000 0.972 237 S HN 0.677 nan 8.310 nan 0.000 0.484 238 K N 1.662 122.058 120.400 -0.007 0.000 2.395 238 K HA 0.551 4.871 4.320 0.000 0.000 0.245 238 K C -0.869 175.721 176.600 -0.016 0.000 1.017 238 K CA -1.168 55.111 56.287 -0.012 0.000 0.852 238 K CB 1.001 33.501 32.500 -0.001 0.000 1.311 238 K HN 0.477 nan 8.250 nan 0.000 0.452 239 D N -0.234 120.153 120.400 -0.021 0.000 2.539 239 D HA 0.271 4.911 4.640 0.000 0.000 0.280 239 D C 0.941 177.231 176.300 -0.016 0.000 1.208 239 D CA -0.511 53.476 54.000 -0.022 0.000 1.088 239 D CB 0.021 40.803 40.800 -0.031 0.000 1.149 239 D HN 0.432 nan 8.370 nan 0.000 0.596 240 A N -0.539 122.271 122.820 -0.016 0.000 1.877 240 A HA -0.148 4.172 4.320 0.000 0.000 0.216 240 A C 1.667 179.242 177.584 -0.015 0.000 1.186 240 A CA 1.213 53.242 52.037 -0.013 0.000 0.620 240 A CB -0.688 18.304 19.000 -0.012 0.000 0.822 240 A HN 0.383 nan 8.150 nan 0.000 0.443 241 K N -0.002 120.386 120.400 -0.020 0.000 2.668 241 K HA 0.054 4.374 4.320 0.000 0.000 0.204 241 K C 0.122 176.707 176.600 -0.025 0.000 1.016 241 K CA 0.293 56.566 56.287 -0.023 0.000 1.131 241 K CB -0.369 32.114 32.500 -0.028 0.000 0.891 241 K HN 0.580 nan 8.250 nan 0.000 0.499 242 K N 0.548 120.937 120.400 -0.019 0.000 3.193 242 K HA -0.233 4.088 4.320 0.000 0.000 0.294 242 K C -0.465 176.125 176.600 -0.017 0.000 1.185 242 K CA 1.014 57.292 56.287 -0.015 0.000 0.866 242 K CB -0.895 31.594 32.500 -0.018 0.000 1.227 242 K HN 0.556 nan 8.250 nan 0.000 0.467 243 Q N 0.609 120.397 119.800 -0.021 0.000 2.222 243 Q HA 0.521 4.861 4.340 0.000 0.000 0.252 243 Q C 0.333 176.324 176.000 -0.014 0.000 0.926 243 Q CA -0.880 54.913 55.803 -0.017 0.000 0.899 243 Q CB 1.070 29.792 28.738 -0.027 0.000 1.250 243 Q HN 0.105 nan 8.270 nan 0.000 0.441 244 L N 1.972 123.194 121.223 -0.003 0.000 2.506 244 L HA 0.009 4.349 4.340 0.000 0.000 0.281 244 L C 0.197 177.035 176.870 -0.054 0.000 1.228 244 L CA -0.027 54.795 54.840 -0.029 0.000 0.850 244 L CB -0.129 41.901 42.059 -0.048 0.000 1.110 244 L HN 0.488 nan 8.230 nan 0.000 0.496 245 L N 2.127 123.311 121.223 -0.066 0.000 2.452 245 L HA 0.248 4.588 4.340 0.000 0.000 0.267 245 L C -0.047 176.745 176.870 -0.129 0.000 1.188 245 L CA 0.042 54.829 54.840 -0.088 0.000 0.821 245 L CB 1.150 43.163 42.059 -0.076 0.000 1.102 245 L HN 0.633 nan 8.230 nan 0.000 0.470 246 C N 1.869 121.065 119.300 -0.173 0.000 2.752 246 C HA 0.752 5.212 4.460 0.000 0.000 0.360 246 C C 0.198 174.971 174.990 -0.361 0.000 1.081 246 C CA -0.368 58.509 59.018 -0.234 0.000 1.272 246 C CB 0.411 28.049 27.740 -0.171 0.000 1.754 246 C HN 0.920 nan 8.230 nan 0.000 0.483 247 G N 2.811 111.243 108.800 -0.614 0.000 2.509 247 G HA2 0.944 4.904 3.960 0.000 0.000 0.328 247 G HA3 0.944 4.904 3.960 0.000 0.000 0.328 247 G C -0.859 173.661 174.900 -0.633 0.000 1.194 247 G CA -0.011 44.483 45.100 -1.009 0.000 0.967 247 G HN 1.829 nan 8.290 nan 0.000 0.488 248 A N -1.116 121.476 122.820 -0.380 0.000 2.555 248 A HA 0.810 5.130 4.320 0.000 0.000 0.297 248 A C -0.407 177.230 177.584 0.088 0.000 1.060 248 A CA 0.073 52.064 52.037 -0.077 0.000 0.710 248 A CB 1.161 20.100 19.000 -0.102 0.000 1.282 248 A HN 2.035 nan 8.150 nan 0.000 0.399 249 A N 1.763 124.624 122.820 0.068 0.000 2.312 249 A HA 0.896 5.216 4.320 0.000 0.000 0.328 249 A C -0.072 177.439 177.584 -0.122 0.000 1.158 249 A CA -0.261 51.748 52.037 -0.046 0.000 0.821 249 A CB 0.230 19.110 19.000 -0.200 0.000 1.170 249 A HN 1.952 nan 8.150 nan 0.000 0.490 250 I N -1.056 119.499 120.570 -0.026 0.000 2.994 250 I HA 0.844 5.014 4.170 0.000 0.000 0.306 250 I C 0.304 176.587 176.117 0.276 0.000 1.195 250 I CA -1.054 60.378 61.300 0.220 0.000 1.001 250 I CB 1.869 39.961 38.000 0.153 0.000 1.244 250 I HN 0.687 nan 8.210 nan 0.000 0.437 251 G N 0.897 109.920 108.800 0.371 0.000 2.563 251 G HA2 0.446 4.406 3.960 0.000 0.000 0.283 251 G HA3 0.446 4.406 3.960 0.000 0.000 0.283 251 G C 0.491 175.490 174.900 0.164 0.000 1.309 251 G CA 0.196 45.452 45.100 0.259 0.000 1.022 251 G HN 0.906 nan 8.290 nan 0.000 0.501 252 T N -3.639 110.991 114.554 0.126 0.000 3.084 252 T HA 0.233 4.583 4.350 0.000 0.000 0.270 252 T C 0.480 175.208 174.700 0.046 0.000 1.008 252 T CA -0.184 61.972 62.100 0.093 0.000 0.900 252 T CB -0.427 68.502 68.868 0.102 0.000 1.084 252 T HN 0.514 nan 8.240 nan 0.000 0.538 253 H N 1.225 120.274 119.070 -0.034 0.000 2.615 253 H HA 0.246 4.802 4.556 -0.000 0.000 0.363 253 H C 1.606 176.898 175.328 -0.060 0.000 1.148 253 H CA -0.409 55.585 56.048 -0.089 0.000 1.401 253 H CB 0.885 30.588 29.762 -0.098 0.000 1.461 253 H HN -0.072 nan 8.280 nan 0.000 0.588 254 E N 2.093 122.412 120.200 0.198 0.000 2.068 254 E HA -0.244 4.106 4.350 0.000 0.000 0.207 254 E C 0.884 177.513 176.600 0.047 0.000 1.032 254 E CA 1.948 58.394 56.400 0.077 0.000 0.839 254 E CB -0.273 29.478 29.700 0.084 0.000 0.758 254 E HN 0.726 nan 8.360 nan 0.000 0.457 255 D N 0.568 120.996 120.400 0.046 0.000 2.400 255 D HA -0.092 4.548 4.640 0.000 0.000 0.242 255 D C 0.690 177.037 176.300 0.077 0.000 1.077 255 D CA 0.435 54.456 54.000 0.034 0.000 0.943 255 D CB -0.039 40.745 40.800 -0.028 0.000 0.882 255 D HN 0.169 nan 8.370 nan 0.000 0.529 256 D N -0.556 119.889 120.400 0.076 0.000 2.389 256 D HA 0.032 4.672 4.640 0.000 0.000 0.206 256 D C 1.592 177.952 176.300 0.099 0.000 1.055 256 D CA 0.153 54.209 54.000 0.093 0.000 0.856 256 D CB 0.371 41.234 40.800 0.105 0.000 0.957 256 D HN 0.196 nan 8.370 nan 0.000 0.509 257 K N 0.197 120.636 120.400 0.064 0.000 2.148 257 K HA -0.157 4.163 4.320 0.000 0.000 0.204 257 K C 1.998 178.724 176.600 0.210 0.000 1.050 257 K CA 0.762 57.102 56.287 0.087 0.000 0.942 257 K CB -0.057 32.353 32.500 -0.150 0.000 0.724 257 K HN 0.156 nan 8.250 nan 0.000 0.446 258 Y N 2.031 122.379 120.300 0.079 0.000 2.184 258 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 258 Y C 2.401 178.349 175.900 0.080 0.000 1.129 258 Y CA 1.343 59.493 58.100 0.083 0.000 1.144 258 Y CB -0.243 38.245 38.460 0.046 0.000 0.995 258 Y HN -0.108 nan 8.280 nan 0.000 0.513 259 R N 0.282 120.715 120.500 -0.113 0.000 2.094 259 R HA -0.233 4.107 4.340 0.000 0.000 0.239 259 R C 2.271 178.482 176.300 -0.147 0.000 1.137 259 R CA 2.098 58.085 56.100 -0.188 0.000 0.943 259 R CB -0.858 29.445 30.300 0.003 0.000 0.850 259 R HN 0.506 nan 8.270 nan 0.000 0.433 260 L N 1.595 122.808 121.223 -0.017 0.000 2.043 260 L HA -0.218 4.122 4.340 0.000 0.000 0.212 260 L C 1.447 178.276 176.870 -0.068 0.000 1.075 260 L CA 2.318 57.160 54.840 0.004 0.000 0.752 260 L CB -0.673 41.472 42.059 0.143 0.000 0.891 260 L HN 0.228 nan 8.230 nan 0.000 0.432 261 D N -0.629 119.760 120.400 -0.018 0.000 2.106 261 D HA -0.227 4.413 4.640 0.000 0.000 0.191 261 D C 2.267 178.492 176.300 -0.125 0.000 0.997 261 D CA 1.942 55.941 54.000 -0.002 0.000 0.834 261 D CB -0.264 40.581 40.800 0.075 0.000 0.956 261 D HN 0.381 nan 8.370 nan 0.000 0.448 262 L N -0.000 121.066 121.223 -0.262 0.000 2.042 262 L HA -0.197 4.143 4.340 0.000 0.000 0.210 262 L C 2.493 179.265 176.870 -0.163 0.000 1.076 262 L CA 0.793 55.496 54.840 -0.228 0.000 0.749 262 L CB -0.555 41.316 42.059 -0.314 0.000 0.893 262 L HN 0.154 nan 8.230 nan 0.000 0.432 263 L N -0.230 120.893 121.223 -0.166 0.000 2.017 263 L HA -0.205 4.135 4.340 0.000 0.000 0.208 263 L C 2.977 179.739 176.870 -0.180 0.000 1.073 263 L CA 1.245 55.995 54.840 -0.150 0.000 0.745 263 L CB -0.821 41.157 42.059 -0.135 0.000 0.894 263 L HN 0.250 nan 8.230 nan 0.000 0.432 264 A N -0.415 122.253 122.820 -0.252 0.000 1.917 264 A HA -0.262 4.058 4.320 0.000 0.000 0.219 264 A C 2.265 179.730 177.584 -0.199 0.000 1.182 264 A CA 1.677 53.499 52.037 -0.359 0.000 0.633 264 A CB -0.478 18.088 19.000 -0.723 0.000 0.819 264 A HN 0.483 nan 8.150 nan 0.000 0.448 265 Q N -0.580 119.145 119.800 -0.125 0.000 2.020 265 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 265 Q C 2.301 178.257 176.000 -0.073 0.000 0.982 265 Q CA 1.603 57.367 55.803 -0.066 0.000 0.838 265 Q CB -0.882 27.828 28.738 -0.047 0.000 0.899 265 Q HN 0.669 nan 8.270 nan 0.000 0.423 266 A N 0.424 123.191 122.820 -0.088 0.000 2.272 266 A HA 0.126 4.446 4.320 0.000 0.000 0.213 266 A C 1.402 178.938 177.584 -0.081 0.000 1.183 266 A CA 1.205 53.195 52.037 -0.079 0.000 0.719 266 A CB -0.771 18.178 19.000 -0.084 0.000 0.771 266 A HN 0.555 nan 8.150 nan 0.000 0.484 267 G N -1.643 107.101 108.800 -0.093 0.000 2.171 267 G HA2 -0.126 3.834 3.960 0.000 0.000 0.238 267 G HA3 -0.126 3.834 3.960 0.000 0.000 0.238 267 G C 0.217 175.052 174.900 -0.108 0.000 1.039 267 G CA 0.154 45.201 45.100 -0.089 0.000 0.759 267 G HN 1.109 nan 8.290 nan 0.000 0.501 268 V N 0.017 119.850 119.914 -0.136 0.000 2.740 268 V HA 0.312 4.432 4.120 0.000 0.000 0.303 268 V C 1.343 177.350 176.094 -0.146 0.000 1.054 268 V CA 1.075 63.283 62.300 -0.153 0.000 1.106 268 V CB 0.906 32.628 31.823 -0.169 0.000 0.957 268 V HN 0.371 nan 8.190 nan 0.000 0.486 269 D N 3.364 123.674 120.400 -0.150 0.000 2.259 269 D HA 0.113 4.753 4.640 0.000 0.000 0.216 269 D C 0.203 176.439 176.300 -0.106 0.000 0.961 269 D CA 1.361 55.290 54.000 -0.119 0.000 0.878 269 D CB 0.188 40.921 40.800 -0.112 0.000 1.009 269 D HN 0.547 nan 8.370 nan 0.000 0.490 270 V N -1.381 118.446 119.914 -0.146 0.000 2.971 270 V HA 0.761 4.881 4.120 0.000 0.000 0.309 270 V C -0.591 175.459 176.094 -0.073 0.000 1.130 270 V CA -1.238 61.017 62.300 -0.075 0.000 0.964 270 V CB 2.280 34.099 31.823 -0.006 0.000 1.029 270 V HN -0.063 nan 8.190 nan 0.000 0.427 271 V N 1.326 121.271 119.914 0.052 0.000 2.735 271 V HA 0.947 5.067 4.120 0.000 0.000 0.310 271 V C -0.693 175.525 176.094 0.205 0.000 1.061 271 V CA -0.702 61.661 62.300 0.105 0.000 0.913 271 V CB 1.595 33.442 31.823 0.039 0.000 1.005 271 V HN 1.516 nan 8.190 nan 0.000 0.428 272 V N 5.717 125.774 119.914 0.238 0.000 2.604 272 V HA 0.570 4.690 4.120 0.000 0.000 0.305 272 V C -0.295 175.830 176.094 0.052 0.000 1.043 272 V CA -0.730 61.643 62.300 0.122 0.000 0.888 272 V CB 1.732 33.554 31.823 -0.001 0.000 0.995 272 V HN 0.931 nan 8.190 nan 0.000 0.429 273 L N 5.440 126.689 121.223 0.043 0.000 2.319 273 L HA 0.422 4.762 4.340 0.000 0.000 0.280 273 L C -0.149 176.736 176.870 0.025 0.000 1.099 273 L CA -0.257 54.613 54.840 0.050 0.000 0.828 273 L CB 0.644 42.744 42.059 0.068 0.000 1.150 273 L HN 0.561 nan 8.230 nan 0.000 0.442 274 D N 2.503 122.924 120.400 0.035 0.000 2.411 274 D HA 0.321 4.961 4.640 0.000 0.000 0.225 274 D C -0.514 175.838 176.300 0.087 0.000 1.156 274 D CA 0.418 54.441 54.000 0.037 0.000 0.874 274 D CB 1.153 41.960 40.800 0.012 0.000 1.034 274 D HN 0.418 nan 8.370 nan 0.000 0.502 275 S N 0.485 116.218 115.700 0.054 0.000 2.547 275 S HA 0.262 4.732 4.470 0.000 0.000 0.270 275 S C 1.046 175.667 174.600 0.036 0.000 1.150 275 S CA -0.416 57.818 58.200 0.056 0.000 0.850 275 S CB 1.223 64.461 63.200 0.063 0.000 1.118 275 S HN 0.254 nan 8.310 nan 0.000 0.461 276 S N 2.222 117.943 115.700 0.034 0.000 2.377 276 S HA 0.148 4.618 4.470 0.000 0.000 0.223 276 S C 0.591 175.202 174.600 0.019 0.000 1.030 276 S CA 0.424 58.638 58.200 0.022 0.000 0.970 276 S CB -0.161 63.051 63.200 0.020 0.000 0.830 276 S HN 0.618 nan 8.310 nan 0.000 0.473 277 Q N 1.110 120.926 119.800 0.027 0.000 2.523 277 Q HA 0.445 4.785 4.340 0.000 0.000 0.251 277 Q C 0.211 176.231 176.000 0.034 0.000 1.033 277 Q CA -0.112 55.705 55.803 0.023 0.000 0.746 277 Q CB 1.176 29.927 28.738 0.023 0.000 1.189 277 Q HN 0.498 nan 8.270 nan 0.000 0.508 278 G N 2.861 111.676 108.800 0.025 0.000 3.026 278 G HA2 -0.133 3.827 3.960 0.000 0.000 0.208 278 G HA3 -0.133 3.827 3.960 0.000 0.000 0.208 278 G C 0.607 175.520 174.900 0.023 0.000 1.169 278 G CA -0.122 44.997 45.100 0.033 0.000 0.788 278 G HN 0.406 nan 8.290 nan 0.000 0.533 279 N N 1.107 119.811 118.700 0.008 0.000 3.324 279 N HA 0.198 4.938 4.740 0.000 0.000 0.302 279 N C -0.067 175.428 175.510 -0.024 0.000 1.360 279 N CA -0.298 52.744 53.050 -0.013 0.000 1.190 279 N CB 0.098 38.569 38.487 -0.028 0.000 1.462 279 N HN 0.151 nan 8.380 nan 0.000 0.532 280 S N 0.002 115.692 115.700 -0.016 0.000 2.568 280 S HA 0.356 4.826 4.470 0.000 0.000 0.293 280 S C 1.032 175.536 174.600 -0.160 0.000 1.089 280 S CA -0.863 57.289 58.200 -0.080 0.000 0.945 280 S CB 1.199 64.427 63.200 0.048 0.000 1.077 280 S HN 0.099 nan 8.310 nan 0.000 0.485 281 I N 0.880 121.234 120.570 -0.360 0.000 2.423 281 I HA -0.041 4.129 4.170 0.000 0.000 0.254 281 I C 1.304 177.268 176.117 -0.256 0.000 1.151 281 I CA 1.240 62.339 61.300 -0.336 0.000 1.421 281 I CB -0.824 36.915 38.000 -0.435 0.000 1.079 281 I HN 0.718 nan 8.210 nan 0.000 0.431 282 F N 0.456 120.388 119.950 -0.031 0.000 2.075 282 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 282 F C 2.702 178.493 175.800 -0.015 0.000 1.113 282 F CA 1.976 59.952 58.000 -0.040 0.000 1.218 282 F CB -1.484 37.472 39.000 -0.073 0.000 0.984 282 F HN 0.185 nan 8.300 nan 0.000 0.472 283 Q N 0.717 120.624 119.800 0.178 0.000 2.046 283 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 283 Q C 2.279 178.326 176.000 0.080 0.000 0.975 283 Q CA 1.699 57.572 55.803 0.117 0.000 0.836 283 Q CB -0.287 28.506 28.738 0.090 0.000 0.896 283 Q HN 0.451 nan 8.270 nan 0.000 0.428 284 I N 1.383 121.977 120.570 0.039 0.000 2.151 284 I HA -0.360 3.810 4.170 0.000 0.000 0.243 284 I C 1.938 178.084 176.117 0.047 0.000 1.080 284 I CA 1.185 62.499 61.300 0.024 0.000 1.339 284 I CB -0.532 37.459 38.000 -0.014 0.000 1.039 284 I HN 0.330 nan 8.210 nan 0.000 0.409 285 N N 0.730 119.462 118.700 0.052 0.000 2.039 285 N HA -0.216 4.524 4.740 0.000 0.000 0.193 285 N C 1.801 177.389 175.510 0.129 0.000 1.044 285 N CA 1.370 54.467 53.050 0.078 0.000 0.847 285 N CB -0.555 37.974 38.487 0.070 0.000 1.030 285 N HN 0.205 nan 8.380 nan 0.000 0.422 286 M N 1.041 120.717 119.600 0.127 0.000 2.192 286 M HA -0.116 4.364 4.480 0.000 0.000 0.259 286 M C 1.423 177.847 176.300 0.207 0.000 1.071 286 M CA 1.175 56.573 55.300 0.164 0.000 1.082 286 M CB -0.276 32.403 32.600 0.132 0.000 1.373 286 M HN 0.072 nan 8.290 nan 0.000 0.408 287 I N -0.278 120.377 120.570 0.143 0.000 2.162 287 I HA -0.268 3.902 4.170 0.000 0.000 0.238 287 I C 2.132 178.322 176.117 0.121 0.000 1.076 287 I CA 1.493 62.864 61.300 0.119 0.000 1.353 287 I CB -1.351 36.693 38.000 0.074 0.000 1.063 287 I HN 0.348 nan 8.210 nan 0.000 0.408 288 K N 0.143 120.608 120.400 0.108 0.000 2.044 288 K HA -0.267 4.053 4.320 0.000 0.000 0.210 288 K C 2.243 178.909 176.600 0.110 0.000 1.049 288 K CA 1.915 58.255 56.287 0.089 0.000 0.927 288 K CB -0.651 31.895 32.500 0.077 0.000 0.713 288 K HN 0.254 nan 8.250 nan 0.000 0.443 289 Y N 1.866 122.191 120.300 0.042 0.000 2.114 289 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 289 Y C 1.862 177.792 175.900 0.051 0.000 1.165 289 Y CA 1.583 59.708 58.100 0.041 0.000 1.148 289 Y CB -0.252 38.243 38.460 0.059 0.000 0.972 289 Y HN -0.037 nan 8.280 nan 0.000 0.504 290 I N -0.184 120.415 120.570 0.049 0.000 2.163 290 I HA -0.253 3.917 4.170 0.000 0.000 0.240 290 I C 2.386 178.503 176.117 0.001 0.000 1.081 290 I CA 1.504 62.812 61.300 0.014 0.000 1.353 290 I CB -0.468 37.647 38.000 0.192 0.000 1.054 290 I HN 0.087 nan 8.210 nan 0.000 0.407 291 K N 1.181 121.597 120.400 0.026 0.000 2.044 291 K HA -0.263 4.057 4.320 0.000 0.000 0.210 291 K C 1.620 178.201 176.600 -0.033 0.000 1.049 291 K CA 2.088 58.386 56.287 0.018 0.000 0.927 291 K CB -0.472 32.044 32.500 0.025 0.000 0.713 291 K HN 0.367 nan 8.250 nan 0.000 0.443 292 D N -0.038 120.317 120.400 -0.075 0.000 2.095 292 D HA -0.218 4.422 4.640 0.000 0.000 0.192 292 D C 1.849 178.030 176.300 -0.199 0.000 0.990 292 D CA 1.989 55.921 54.000 -0.113 0.000 0.836 292 D CB -0.168 40.567 40.800 -0.109 0.000 0.979 292 D HN 0.179 nan 8.370 nan 0.000 0.447 293 K N -1.369 118.812 120.400 -0.366 0.000 2.000 293 K HA -0.204 4.116 4.320 0.000 0.000 0.218 293 K C 0.105 176.357 176.600 -0.579 0.000 1.053 293 K CA 1.351 57.283 56.287 -0.592 0.000 0.946 293 K CB -0.315 31.595 32.500 -0.982 0.000 0.723 293 K HN 0.293 nan 8.250 nan 0.000 0.446 294 Y N 0.216 120.431 120.300 -0.141 0.000 2.841 294 Y HA 0.249 4.799 4.550 0.000 0.000 0.329 294 Y C -2.031 173.833 175.900 -0.060 0.000 1.062 294 Y CA -2.687 55.362 58.100 -0.084 0.000 1.281 294 Y CB 1.285 39.702 38.460 -0.073 0.000 1.147 294 Y HN 0.230 nan 8.280 nan 0.000 0.521 295 P HA -0.143 nan 4.420 nan 0.000 0.216 295 P C 0.597 177.923 177.300 0.044 0.000 1.153 295 P CA 1.286 64.403 63.100 0.028 0.000 0.848 295 P CB 0.327 32.028 31.700 0.002 0.000 0.787 296 N N -0.213 118.519 118.700 0.053 0.000 3.210 296 N HA 0.194 4.934 4.740 0.000 0.000 0.314 296 N C -0.956 174.577 175.510 0.038 0.000 1.291 296 N CA 0.030 53.103 53.050 0.038 0.000 1.202 296 N CB -0.914 37.593 38.487 0.033 0.000 1.475 296 N HN -0.130 nan 8.380 nan 0.000 0.554 297 L N 0.411 121.658 121.223 0.040 0.000 2.611 297 L HA 0.353 4.693 4.340 0.000 0.000 0.260 297 L C -1.627 175.258 176.870 0.024 0.000 0.924 297 L CA -0.602 54.248 54.840 0.017 0.000 0.901 297 L CB 1.721 43.787 42.059 0.011 0.000 1.369 297 L HN 0.103 nan 8.230 nan 0.000 0.415 298 Q N 3.259 123.067 119.800 0.013 0.000 2.288 298 Q HA 0.615 4.955 4.340 0.000 0.000 0.254 298 Q C -0.984 175.044 176.000 0.046 0.000 0.932 298 Q CA -0.323 55.499 55.803 0.031 0.000 0.902 298 Q CB 2.134 30.892 28.738 0.033 0.000 1.203 298 Q HN 0.497 nan 8.270 nan 0.000 0.415 299 V N 4.097 124.046 119.914 0.058 0.000 2.483 299 V HA 0.451 4.571 4.120 0.000 0.000 0.297 299 V C -0.023 176.112 176.094 0.069 0.000 1.027 299 V CA -0.627 61.715 62.300 0.071 0.000 0.855 299 V CB 1.628 33.494 31.823 0.072 0.000 0.995 299 V HN 0.615 nan 8.190 nan 0.000 0.424 300 I N 3.613 124.232 120.570 0.081 0.000 2.353 300 I HA 0.504 4.674 4.170 0.000 0.000 0.293 300 I C 1.156 177.293 176.117 0.033 0.000 0.992 300 I CA -0.164 61.167 61.300 0.053 0.000 1.268 300 I CB 1.497 39.523 38.000 0.045 0.000 1.387 300 I HN 0.737 nan 8.210 nan 0.000 0.478 301 G N 4.250 113.062 108.800 0.019 0.000 2.406 301 G HA2 0.377 4.337 3.960 0.000 0.000 0.251 301 G HA3 0.377 4.337 3.960 0.000 0.000 0.251 301 G C 0.547 175.450 174.900 0.005 0.000 1.271 301 G CA -0.322 44.787 45.100 0.015 0.000 0.859 301 G HN 0.847 nan 8.290 nan 0.000 0.540 302 G N 1.395 110.204 108.800 0.016 0.000 2.818 302 G HA2 0.008 3.968 3.960 0.000 0.000 0.235 302 G HA3 0.008 3.968 3.960 0.000 0.000 0.235 302 G C 0.270 175.170 174.900 -0.000 0.000 1.244 302 G CA -0.380 44.728 45.100 0.013 0.000 0.853 302 G HN 0.713 nan 8.290 nan 0.000 0.596 303 N N -0.446 118.252 118.700 -0.003 0.000 2.434 303 N HA 0.307 5.047 4.740 0.000 0.000 0.268 303 N C 0.419 175.925 175.510 -0.006 0.000 1.256 303 N CA 0.176 53.220 53.050 -0.009 0.000 0.914 303 N CB 1.201 39.684 38.487 -0.008 0.000 1.088 303 N HN 0.580 nan 8.380 nan 0.000 0.478 304 V N -0.336 119.571 119.914 -0.011 0.000 3.126 304 V HA 0.723 4.843 4.120 0.000 0.000 0.314 304 V C 0.564 176.647 176.094 -0.019 0.000 1.138 304 V CA -0.796 61.495 62.300 -0.016 0.000 1.034 304 V CB 1.862 33.673 31.823 -0.020 0.000 1.075 304 V HN 0.355 nan 8.190 nan 0.000 0.442 305 V N -2.529 117.371 119.914 -0.025 0.000 3.392 305 V HA 0.410 4.530 4.120 0.000 0.000 0.285 305 V C 0.512 176.586 176.094 -0.033 0.000 1.582 305 V CA 0.754 63.039 62.300 -0.026 0.000 1.034 305 V CB -0.330 31.479 31.823 -0.023 0.000 0.846 305 V HN 1.266 nan 8.190 nan 0.000 0.431 306 T N -2.829 111.697 114.554 -0.047 0.000 2.924 306 T HA 0.833 5.184 4.350 0.000 0.000 0.291 306 T C 1.075 175.707 174.700 -0.114 0.000 1.045 306 T CA 0.172 62.230 62.100 -0.071 0.000 1.015 306 T CB 2.086 70.910 68.868 -0.073 0.000 1.103 306 T HN 0.533 nan 8.240 nan 0.000 0.496 307 A N 0.828 123.541 122.820 -0.179 0.000 1.969 307 A HA 0.315 4.635 4.320 0.000 0.000 0.218 307 A C 2.472 179.776 177.584 -0.466 0.000 1.169 307 A CA 1.548 53.359 52.037 -0.376 0.000 0.635 307 A CB -1.357 17.344 19.000 -0.498 0.000 0.810 307 A HN 1.232 nan 8.150 nan 0.000 0.445 308 A N -0.665 121.980 122.820 -0.291 0.000 1.898 308 A HA -0.182 4.138 4.320 0.000 0.000 0.216 308 A C 2.113 179.603 177.584 -0.158 0.000 1.181 308 A CA 1.561 53.464 52.037 -0.224 0.000 0.620 308 A CB -0.530 18.383 19.000 -0.145 0.000 0.819 308 A HN 0.613 nan 8.150 nan 0.000 0.442 309 Q N -0.659 119.069 119.800 -0.119 0.000 2.084 309 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 309 Q C 2.431 178.388 176.000 -0.071 0.000 0.978 309 Q CA 1.381 57.137 55.803 -0.078 0.000 0.844 309 Q CB -0.382 28.323 28.738 -0.056 0.000 0.898 309 Q HN 0.693 nan 8.270 nan 0.000 0.426 310 A N 1.477 124.249 122.820 -0.079 0.000 1.877 310 A HA -0.250 4.070 4.320 0.000 0.000 0.216 310 A C 1.987 179.550 177.584 -0.035 0.000 1.186 310 A CA 1.656 53.673 52.037 -0.033 0.000 0.620 310 A CB -0.526 18.498 19.000 0.040 0.000 0.822 310 A HN 0.241 nan 8.150 nan 0.000 0.443 311 K N -0.010 120.356 120.400 -0.056 0.000 2.059 311 K HA -0.261 4.059 4.320 0.000 0.000 0.212 311 K C 1.808 178.372 176.600 -0.061 0.000 1.050 311 K CA 2.096 58.362 56.287 -0.035 0.000 0.927 311 K CB -0.386 32.075 32.500 -0.064 0.000 0.714 311 K HN 0.714 nan 8.250 nan 0.000 0.447 312 N N 0.137 118.803 118.700 -0.056 0.000 2.120 312 N HA -0.131 4.609 4.740 0.000 0.000 0.188 312 N C 1.873 177.360 175.510 -0.038 0.000 1.024 312 N CA 1.124 54.147 53.050 -0.044 0.000 0.852 312 N CB -0.046 38.415 38.487 -0.044 0.000 1.003 312 N HN 0.163 nan 8.380 nan 0.000 0.424 313 L N 0.799 121.998 121.223 -0.039 0.000 2.072 313 L HA -0.045 4.295 4.340 0.000 0.000 0.205 313 L C 2.129 178.973 176.870 -0.043 0.000 1.079 313 L CA 0.834 55.658 54.840 -0.028 0.000 0.752 313 L CB -0.451 41.597 42.059 -0.020 0.000 0.906 313 L HN 0.177 nan 8.230 nan 0.000 0.436 314 I N 0.259 120.775 120.570 -0.089 0.000 2.454 314 I HA -0.261 3.909 4.170 0.000 0.000 0.254 314 I C 1.840 177.902 176.117 -0.091 0.000 1.156 314 I CA 1.081 62.298 61.300 -0.139 0.000 1.433 314 I CB -0.308 37.477 38.000 -0.360 0.000 1.082 314 I HN 0.278 nan 8.210 nan 0.000 0.432 315 D N 0.983 121.341 120.400 -0.070 0.000 2.183 315 D HA -0.015 4.625 4.640 0.000 0.000 0.205 315 D C 2.304 178.601 176.300 -0.005 0.000 0.962 315 D CA 1.196 55.182 54.000 -0.024 0.000 0.849 315 D CB -0.180 40.610 40.800 -0.016 0.000 0.978 315 D HN 0.245 nan 8.370 nan 0.000 0.488 316 A N 0.229 123.045 122.820 -0.007 0.000 1.978 316 A HA 0.184 4.504 4.320 0.000 0.000 0.220 316 A C 1.682 179.277 177.584 0.017 0.000 1.170 316 A CA 1.877 53.920 52.037 0.009 0.000 0.636 316 A CB -0.433 18.575 19.000 0.014 0.000 0.810 316 A HN 0.363 nan 8.150 nan 0.000 0.448 317 G N -1.333 107.474 108.800 0.010 0.000 2.337 317 G HA2 0.130 4.090 3.960 0.000 0.000 0.134 317 G HA3 0.130 4.090 3.960 0.000 0.000 0.134 317 G C 0.012 174.925 174.900 0.022 0.000 1.052 317 G CA 0.016 45.127 45.100 0.018 0.000 0.737 317 G HN 1.540 nan 8.290 nan 0.000 0.485 318 V N -2.658 117.264 119.914 0.013 0.000 3.083 318 V HA 0.703 4.823 4.120 0.000 0.000 0.306 318 V C 0.727 176.834 176.094 0.021 0.000 1.077 318 V CA 0.056 62.368 62.300 0.020 0.000 1.073 318 V CB 1.621 33.451 31.823 0.012 0.000 1.081 318 V HN 0.087 nan 8.190 nan 0.000 0.474 319 D N 1.257 121.675 120.400 0.030 0.000 2.398 319 D HA 0.553 5.193 4.640 0.000 0.000 0.210 319 D C 0.444 176.763 176.300 0.032 0.000 1.094 319 D CA 1.189 55.209 54.000 0.032 0.000 0.839 319 D CB 1.330 42.153 40.800 0.039 0.000 0.963 319 D HN 0.997 nan 8.370 nan 0.000 0.506 320 A N 0.129 122.964 122.820 0.025 0.000 2.490 320 A HA 0.575 4.895 4.320 0.000 0.000 0.292 320 A C -2.078 175.511 177.584 0.009 0.000 1.047 320 A CA -0.664 51.385 52.037 0.021 0.000 0.632 320 A CB 0.553 19.572 19.000 0.030 0.000 1.323 320 A HN 0.040 nan 8.150 nan 0.000 0.448 321 L N 0.445 121.670 121.223 0.003 0.000 2.410 321 L HA 0.635 4.975 4.340 0.000 0.000 0.270 321 L C 0.095 176.956 176.870 -0.015 0.000 0.983 321 L CA -0.515 54.322 54.840 -0.004 0.000 0.822 321 L CB 2.146 44.205 42.059 0.001 0.000 1.285 321 L HN 0.797 nan 8.230 nan 0.000 0.409 322 R N 2.681 123.165 120.500 -0.027 0.000 2.230 322 R HA 0.479 4.819 4.340 0.000 0.000 0.337 322 R C -1.212 175.073 176.300 -0.026 0.000 1.063 322 R CA -0.417 55.657 56.100 -0.043 0.000 0.935 322 R CB 0.757 31.013 30.300 -0.074 0.000 1.121 322 R HN 0.395 nan 8.270 nan 0.000 0.486 323 V N 3.595 123.500 119.914 -0.015 0.000 2.432 323 V HA 0.722 4.842 4.120 0.000 0.000 0.275 323 V C 0.516 176.606 176.094 -0.006 0.000 1.043 323 V CA -0.053 62.242 62.300 -0.009 0.000 0.925 323 V CB 1.409 33.230 31.823 -0.003 0.000 0.985 323 V HN 0.962 nan 8.190 nan 0.000 0.466 324 G N 4.977 113.771 108.800 -0.010 0.000 2.177 324 G HA2 0.246 4.206 3.960 0.000 0.000 0.202 324 G HA3 0.246 4.206 3.960 0.000 0.000 0.202 324 G C -1.257 173.638 174.900 -0.008 0.000 1.581 324 G CA -0.643 44.452 45.100 -0.009 0.000 0.983 324 G HN 0.757 nan 8.290 nan 0.000 0.689 325 M N 3.059 122.652 119.600 -0.011 0.000 2.060 325 M HA 0.557 5.037 4.480 0.000 0.000 0.275 325 M C 0.744 177.040 176.300 -0.007 0.000 0.919 325 M CA 0.724 56.020 55.300 -0.007 0.000 0.970 325 M CB 1.087 33.682 32.600 -0.008 0.000 1.670 325 M HN 2.409 nan 8.290 nan 0.000 0.440 326 G N 2.409 111.209 108.800 -0.000 0.000 2.248 326 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 326 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 326 G C 0.062 174.963 174.900 0.002 0.000 1.085 326 G CA 0.429 45.530 45.100 0.001 0.000 0.845 326 G HN 0.697 nan 8.290 nan 0.000 0.494 327 S N -1.081 114.624 115.700 0.009 0.000 2.554 327 S HA 0.416 4.886 4.470 0.000 0.000 0.227 327 S C 1.660 176.286 174.600 0.043 0.000 1.050 327 S CA 0.438 58.646 58.200 0.013 0.000 0.927 327 S CB 0.617 63.817 63.200 0.000 0.000 0.859 327 S HN 1.457 nan 8.310 nan 0.000 0.494 328 G N 2.236 111.066 108.800 0.050 0.000 2.484 328 G HA2 0.220 4.180 3.960 0.000 0.000 0.235 328 G HA3 0.220 4.180 3.960 0.000 0.000 0.235 328 G C 0.980 175.933 174.900 0.088 0.000 1.282 328 G CA 0.285 45.433 45.100 0.080 0.000 0.857 328 G HN 0.364 nan 8.290 nan 0.000 0.571 329 S N 1.587 117.368 115.700 0.135 0.000 2.383 329 S HA -0.248 4.222 4.470 0.000 0.000 0.229 329 S C 1.968 176.630 174.600 0.104 0.000 1.030 329 S CA 1.723 60.007 58.200 0.139 0.000 1.002 329 S CB -0.333 62.990 63.200 0.207 0.000 0.829 329 S HN 0.819 nan 8.310 nan 0.000 0.467 330 I N -0.226 120.392 120.570 0.080 0.000 3.728 330 I HA 0.381 4.551 4.170 0.000 0.000 0.307 330 I C 0.946 177.042 176.117 -0.035 0.000 1.276 330 I CA -1.595 59.684 61.300 -0.034 0.000 1.285 330 I CB -1.333 36.531 38.000 -0.227 0.000 1.038 330 I HN 0.360 nan 8.210 nan 0.000 0.445 331 C N 1.415 120.715 119.300 -0.001 0.000 2.514 331 C HA 0.547 5.007 4.460 0.000 0.000 0.392 331 C C 0.982 175.972 174.990 0.001 0.000 1.294 331 C CA -0.513 58.502 59.018 -0.003 0.000 1.957 331 C CB -0.476 27.270 27.740 0.009 0.000 2.541 331 C HN 0.592 nan 8.230 nan 0.000 0.569 332 I N 5.140 125.706 120.570 -0.005 0.000 3.658 332 I HA 0.139 4.309 4.170 0.000 0.000 0.328 332 I C 1.518 177.634 176.117 -0.002 0.000 1.567 332 I CA 0.227 61.525 61.300 -0.002 0.000 1.078 332 I CB 0.173 38.170 38.000 -0.006 0.000 1.267 332 I HN 0.864 nan 8.210 nan 0.000 0.495 333 T N 0.119 114.672 114.554 -0.001 0.000 2.652 333 T HA -0.231 4.119 4.350 0.000 0.000 0.267 333 T C 1.638 176.338 174.700 -0.000 0.000 1.039 333 T CA 1.869 63.969 62.100 -0.000 0.000 1.153 333 T CB -0.104 68.765 68.868 0.001 0.000 0.863 333 T HN 0.455 nan 8.240 nan 0.000 0.428 334 Q N 0.493 120.293 119.800 -0.000 0.000 2.181 334 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 334 Q C 2.304 178.304 176.000 -0.000 0.000 0.980 334 Q CA 1.307 57.109 55.803 -0.001 0.000 0.862 334 Q CB -0.091 28.646 28.738 -0.002 0.000 0.905 334 Q HN 0.613 nan 8.270 nan 0.000 0.429 335 E N -0.415 119.786 120.200 0.001 0.000 2.216 335 E HA -0.088 4.262 4.350 0.000 0.000 0.192 335 E C 1.415 178.015 176.600 -0.000 0.000 0.988 335 E CA 1.259 57.660 56.400 0.001 0.000 0.834 335 E CB 0.420 30.121 29.700 0.002 0.000 0.772 335 E HN 0.312 nan 8.360 nan 0.000 0.479 336 V N -2.004 117.910 119.914 -0.001 0.000 3.427 336 V HA 0.250 4.370 4.120 0.000 0.000 0.305 336 V C 1.059 177.153 176.094 -0.001 0.000 1.412 336 V CA -0.013 62.286 62.300 -0.001 0.000 1.086 336 V CB -0.189 31.632 31.823 -0.003 0.000 0.964 336 V HN 0.054 nan 8.190 nan 0.000 0.439 337 L N -0.160 121.063 121.223 -0.000 0.000 3.313 337 L HA 0.847 5.187 4.340 0.000 0.000 0.206 337 L C 1.409 178.279 176.870 0.000 0.000 1.353 337 L CA 0.485 55.325 54.840 0.001 0.000 2.181 337 L CB 0.363 42.423 42.059 0.002 0.000 2.168 337 L HN 0.184 nan 8.230 nan 0.000 0.906 338 A N -1.730 121.090 122.820 -0.000 0.000 2.413 338 A HA 0.116 4.436 4.320 0.000 0.000 0.220 338 A C -0.226 177.356 177.584 -0.003 0.000 2.886 338 A CA -0.448 51.588 52.037 -0.001 0.000 1.562 338 A CB -0.933 18.066 19.000 -0.001 0.000 0.179 338 A HN 0.355 nan 8.150 nan 0.000 0.545 339 C N -0.053 119.246 119.300 -0.002 0.000 2.435 339 C HA 0.922 5.382 4.460 0.000 0.000 0.333 339 C C 0.942 175.929 174.990 -0.005 0.000 1.202 339 C CA 0.427 59.442 59.018 -0.004 0.000 1.830 339 C CB 0.669 28.408 27.740 -0.003 0.000 2.326 339 C HN 1.792 nan 8.230 nan 0.000 0.507 340 G N 1.587 110.382 108.800 -0.008 0.000 2.345 340 G HA2 0.545 4.505 3.960 0.000 0.000 0.285 340 G HA3 0.545 4.505 3.960 0.000 0.000 0.285 340 G C -1.832 173.060 174.900 -0.014 0.000 1.297 340 G CA -0.741 44.353 45.100 -0.010 0.000 0.875 340 G HN 0.858 nan 8.290 nan 0.000 0.506 341 R N -0.451 120.038 120.500 -0.018 0.000 2.644 341 R HA 0.480 4.820 4.340 0.000 0.000 0.257 341 R C -3.108 173.171 176.300 -0.034 0.000 1.082 341 R CA -1.161 54.925 56.100 -0.022 0.000 0.927 341 R CB 2.025 32.312 30.300 -0.021 0.000 1.258 341 R HN 0.413 nan 8.270 nan 0.000 0.459 342 P HA -0.005 nan 4.420 nan 0.000 0.262 342 P C -0.167 177.069 177.300 -0.106 0.000 1.199 342 P CA 0.105 63.168 63.100 -0.061 0.000 0.763 342 P CB 1.116 32.796 31.700 -0.034 0.000 0.790 343 Q N 5.384 125.082 119.800 -0.169 0.000 2.028 343 Q HA -0.305 4.035 4.340 0.000 0.000 0.213 343 Q C 2.050 177.865 176.000 -0.308 0.000 1.017 343 Q CA 2.899 58.556 55.803 -0.243 0.000 0.875 343 Q CB -1.235 27.291 28.738 -0.353 0.000 0.962 343 Q HN 0.515 nan 8.270 nan 0.000 0.413 344 A N -1.018 121.502 122.820 -0.500 0.000 1.903 344 A HA -0.294 4.026 4.320 0.000 0.000 0.219 344 A C 2.341 179.769 177.584 -0.260 0.000 1.191 344 A CA 2.590 54.413 52.037 -0.357 0.000 0.638 344 A CB -1.333 17.611 19.000 -0.093 0.000 0.823 344 A HN 0.587 nan 8.150 nan 0.000 0.451 345 T N -0.015 114.475 114.554 -0.107 0.000 2.777 345 T HA 0.065 4.415 4.350 0.000 0.000 0.266 345 T C 2.243 176.940 174.700 -0.004 0.000 1.040 345 T CA 1.528 63.627 62.100 -0.002 0.000 1.141 345 T CB -0.498 68.414 68.868 0.073 0.000 0.868 345 T HN 0.646 nan 8.240 nan 0.000 0.444 346 A N 1.160 123.957 122.820 -0.038 0.000 1.883 346 A HA -0.078 4.242 4.320 0.000 0.000 0.217 346 A C 2.596 180.162 177.584 -0.029 0.000 1.186 346 A CA 1.529 53.549 52.037 -0.029 0.000 0.624 346 A CB -1.143 17.833 19.000 -0.039 0.000 0.822 346 A HN 0.340 nan 8.150 nan 0.000 0.444 347 V N -1.387 118.504 119.914 -0.039 0.000 2.295 347 V HA -0.290 3.830 4.120 0.000 0.000 0.246 347 V C 2.371 178.445 176.094 -0.032 0.000 1.049 347 V CA 2.245 64.536 62.300 -0.014 0.000 1.024 347 V CB -1.021 30.821 31.823 0.032 0.000 0.648 347 V HN 0.722 nan 8.190 nan 0.000 0.447 348 Y N 1.120 121.296 120.300 -0.207 0.000 2.114 348 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 348 Y C 2.565 178.424 175.900 -0.067 0.000 1.143 348 Y CA 1.732 59.694 58.100 -0.230 0.000 1.135 348 Y CB -0.221 37.941 38.460 -0.498 0.000 0.980 348 Y HN 0.041 nan 8.280 nan 0.000 0.499 349 K N -0.207 120.128 120.400 -0.107 0.000 2.026 349 K HA -0.113 4.207 4.320 0.000 0.000 0.208 349 K C 2.119 178.660 176.600 -0.098 0.000 1.048 349 K CA 1.676 57.893 56.287 -0.117 0.000 0.929 349 K CB -0.903 31.606 32.500 0.015 0.000 0.713 349 K HN 0.327 nan 8.250 nan 0.000 0.439 350 V N 1.161 121.046 119.914 -0.049 0.000 2.626 350 V HA -0.138 3.982 4.120 0.000 0.000 0.252 350 V C 2.255 178.371 176.094 0.037 0.000 1.067 350 V CA 1.525 63.828 62.300 0.006 0.000 1.081 350 V CB -0.321 31.503 31.823 0.002 0.000 0.686 350 V HN 0.207 nan 8.190 nan 0.000 0.468 351 S N -0.636 115.054 115.700 -0.017 0.000 2.395 351 S HA -0.138 4.332 4.470 0.000 0.000 0.225 351 S C 2.065 176.687 174.600 0.037 0.000 1.027 351 S CA 0.871 59.083 58.200 0.020 0.000 0.965 351 S CB -0.253 62.965 63.200 0.030 0.000 0.812 351 S HN 0.571 nan 8.310 nan 0.000 0.482 352 E N 0.271 120.442 120.200 -0.049 0.000 2.204 352 E HA -0.155 4.195 4.350 0.000 0.000 0.195 352 E C 1.523 178.151 176.600 0.046 0.000 0.990 352 E CA 0.979 57.373 56.400 -0.011 0.000 0.821 352 E CB -0.126 29.458 29.700 -0.194 0.000 0.750 352 E HN 0.665 nan 8.360 nan 0.000 0.477 353 Y N 0.108 120.391 120.300 -0.028 0.000 2.230 353 Y HA 0.157 4.707 4.550 -0.000 0.000 0.294 353 Y C 2.197 178.180 175.900 0.138 0.000 1.120 353 Y CA 1.422 59.553 58.100 0.052 0.000 1.129 353 Y CB -0.653 37.816 38.460 0.014 0.000 1.040 353 Y HN 0.011 nan 8.280 nan 0.000 0.519 354 A N 1.787 124.651 122.820 0.074 0.000 1.948 354 A HA -0.272 4.048 4.320 0.000 0.000 0.220 354 A C 2.252 179.859 177.584 0.038 0.000 1.177 354 A CA 2.274 54.315 52.037 0.007 0.000 0.636 354 A CB -0.879 18.145 19.000 0.040 0.000 0.815 354 A HN 0.677 nan 8.150 nan 0.000 0.449 355 R N -0.474 120.029 120.500 0.005 0.000 2.105 355 R HA -0.091 4.249 4.340 0.000 0.000 0.239 355 R C 1.782 178.033 176.300 -0.081 0.000 1.135 355 R CA 1.545 57.620 56.100 -0.041 0.000 0.967 355 R CB -0.491 29.744 30.300 -0.109 0.000 0.861 355 R HN 0.396 nan 8.270 nan 0.000 0.442 356 R N -0.315 120.120 120.500 -0.109 0.000 2.377 356 R HA -0.034 4.306 4.340 0.000 0.000 0.207 356 R C 0.124 176.108 176.300 -0.527 0.000 1.075 356 R CA 0.830 56.757 56.100 -0.288 0.000 1.035 356 R CB -0.024 30.070 30.300 -0.343 0.000 0.857 356 R HN 0.321 nan 8.270 nan 0.000 0.475 357 F N -2.018 117.800 119.950 -0.220 0.000 2.915 357 F HA 0.289 4.816 4.527 0.000 0.000 0.347 357 F C 1.177 176.912 175.800 -0.108 0.000 1.104 357 F CA -0.033 57.867 58.000 -0.166 0.000 1.126 357 F CB 1.083 39.969 39.000 -0.189 0.000 1.145 357 F HN 0.012 nan 8.300 nan 0.000 0.541 358 G N 1.632 110.461 108.800 0.047 0.000 2.221 358 G HA2 -0.217 3.743 3.960 0.000 0.000 0.265 358 G HA3 -0.217 3.743 3.960 0.000 0.000 0.265 358 G C -0.386 174.539 174.900 0.041 0.000 1.041 358 G CA 0.242 45.355 45.100 0.023 0.000 0.807 358 G HN 0.183 nan 8.290 nan 0.000 0.502 359 V N 0.905 120.850 119.914 0.052 0.000 2.311 359 V HA 0.373 4.493 4.120 0.000 0.000 0.275 359 V C -1.477 174.634 176.094 0.028 0.000 1.022 359 V CA -1.763 60.557 62.300 0.034 0.000 0.830 359 V CB 1.577 33.409 31.823 0.014 0.000 1.012 359 V HN 0.133 nan 8.190 nan 0.000 0.452 360 P HA 0.130 nan 4.420 nan 0.000 0.268 360 P C -0.603 176.713 177.300 0.026 0.000 1.208 360 P CA 0.147 63.265 63.100 0.030 0.000 0.777 360 P CB 0.678 32.397 31.700 0.032 0.000 0.875 361 V N 4.281 124.212 119.914 0.029 0.000 2.555 361 V HA 0.371 4.491 4.120 0.000 0.000 0.302 361 V C 0.215 176.320 176.094 0.018 0.000 1.038 361 V CA -0.464 61.849 62.300 0.022 0.000 0.887 361 V CB 1.624 33.465 31.823 0.029 0.000 0.991 361 V HN 0.363 nan 8.190 nan 0.000 0.434 362 I N 3.988 124.558 120.570 0.001 0.000 2.330 362 I HA 0.457 4.627 4.170 0.000 0.000 0.286 362 I C 0.733 176.850 176.117 -0.000 0.000 1.025 362 I CA -0.501 60.793 61.300 -0.010 0.000 1.197 362 I CB 1.516 39.484 38.000 -0.054 0.000 1.358 362 I HN 0.698 nan 8.210 nan 0.000 0.467 363 A N 4.876 127.712 122.820 0.027 0.000 2.541 363 A HA 0.121 4.441 4.320 0.000 0.000 0.293 363 A C -0.201 177.414 177.584 0.050 0.000 1.307 363 A CA 0.026 52.098 52.037 0.058 0.000 0.978 363 A CB -0.399 18.665 19.000 0.107 0.000 1.111 363 A HN 0.704 nan 8.150 nan 0.000 0.535 364 D N 2.229 122.646 120.400 0.028 0.000 2.303 364 D HA 0.533 5.173 4.640 0.000 0.000 0.236 364 D C 0.258 176.583 176.300 0.041 0.000 1.068 364 D CA 1.060 55.071 54.000 0.018 0.000 0.830 364 D CB 0.967 41.751 40.800 -0.027 0.000 1.109 364 D HN 1.193 nan 8.370 nan 0.000 0.496 365 G N 1.712 110.551 108.800 0.065 0.000 2.895 365 G HA2 0.433 4.393 3.960 0.000 0.000 0.686 365 G HA3 0.433 4.393 3.960 0.000 0.000 0.686 365 G C 0.693 175.662 174.900 0.114 0.000 1.108 365 G CA -0.015 45.131 45.100 0.077 0.000 0.761 365 G HN 1.538 nan 8.290 nan 0.000 0.611 366 G N -0.089 108.786 108.800 0.125 0.000 2.213 366 G HA2 -0.106 3.854 3.960 0.000 0.000 0.236 366 G HA3 -0.106 3.854 3.960 0.000 0.000 0.236 366 G C 0.537 175.586 174.900 0.250 0.000 0.991 366 G CA 0.404 45.598 45.100 0.157 0.000 0.629 366 G HN 1.669 nan 8.290 nan 0.000 0.517 367 I N 2.232 122.938 120.570 0.226 0.000 2.372 367 I HA 0.182 4.352 4.170 0.000 0.000 0.298 367 I C 1.321 177.577 176.117 0.232 0.000 1.137 367 I CA 0.528 61.953 61.300 0.209 0.000 1.314 367 I CB 0.258 38.326 38.000 0.113 0.000 1.444 367 I HN 0.374 nan 8.210 nan 0.000 0.541 368 Q N 4.707 124.746 119.800 0.399 0.000 2.282 368 Q HA 0.120 4.460 4.340 0.000 0.000 0.206 368 Q C -0.483 175.600 176.000 0.138 0.000 0.878 368 Q CA -0.018 55.947 55.803 0.270 0.000 0.944 368 Q CB 0.327 29.255 28.738 0.316 0.000 1.100 368 Q HN 0.867 nan 8.270 nan 0.000 0.509 369 N N -4.158 114.575 118.700 0.055 0.000 3.521 369 N HA 0.030 4.770 4.740 0.000 0.000 0.228 369 N C 0.111 175.554 175.510 -0.111 0.000 1.328 369 N CA -0.615 52.401 53.050 -0.057 0.000 0.907 369 N CB 0.467 38.850 38.487 -0.174 0.000 1.487 369 N HN -0.231 nan 8.380 nan 0.000 0.503 370 V N 0.292 120.143 119.914 -0.105 0.000 2.250 370 V HA -0.265 3.855 4.120 0.000 0.000 0.253 370 V C 2.517 178.506 176.094 -0.174 0.000 1.065 370 V CA 2.676 64.871 62.300 -0.175 0.000 1.039 370 V CB -1.453 30.209 31.823 -0.268 0.000 0.647 370 V HN 0.923 nan 8.190 nan 0.000 0.446 371 G N -0.650 108.028 108.800 -0.204 0.000 2.513 371 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 371 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 371 G C 1.308 176.108 174.900 -0.166 0.000 1.160 371 G CA 1.313 46.294 45.100 -0.199 0.000 0.767 371 G HN 0.627 nan 8.290 nan 0.000 0.571 372 H N 0.321 119.253 119.070 -0.229 0.000 2.518 372 H HA 0.069 4.625 4.556 0.000 0.000 0.289 372 H C 2.583 177.601 175.328 -0.517 0.000 1.051 372 H CA 0.626 56.386 56.048 -0.480 0.000 1.280 372 H CB -0.164 29.362 29.762 -0.394 0.000 1.380 372 H HN 0.397 nan 8.280 nan 0.000 0.566 373 I N 0.057 120.533 120.570 -0.157 0.000 2.193 373 I HA -0.183 3.987 4.170 0.000 0.000 0.240 373 I C 2.682 178.735 176.117 -0.106 0.000 1.084 373 I CA 0.953 62.176 61.300 -0.127 0.000 1.365 373 I CB -0.384 37.560 38.000 -0.094 0.000 1.064 373 I HN 0.153 nan 8.210 nan 0.000 0.410 374 A N 0.938 123.706 122.820 -0.085 0.000 1.940 374 A HA -0.211 4.109 4.320 0.000 0.000 0.219 374 A C 2.327 179.916 177.584 0.007 0.000 1.176 374 A CA 1.542 53.559 52.037 -0.033 0.000 0.631 374 A CB -0.415 18.569 19.000 -0.027 0.000 0.814 374 A HN 0.277 nan 8.150 nan 0.000 0.446 375 K N -0.319 120.064 120.400 -0.029 0.000 2.002 375 K HA -0.109 4.211 4.320 0.000 0.000 0.209 375 K C 2.381 179.051 176.600 0.117 0.000 1.048 375 K CA 1.341 57.678 56.287 0.084 0.000 0.930 375 K CB -0.691 31.781 32.500 -0.047 0.000 0.714 375 K HN 0.444 nan 8.250 nan 0.000 0.438 376 A N 1.755 124.537 122.820 -0.063 0.000 1.908 376 A HA -0.140 4.180 4.320 0.000 0.000 0.218 376 A C 2.333 179.967 177.584 0.083 0.000 1.181 376 A CA 1.353 53.446 52.037 0.093 0.000 0.627 376 A CB -0.712 18.314 19.000 0.043 0.000 0.818 376 A HN 0.184 nan 8.150 nan 0.000 0.445 377 L N -0.952 120.297 121.223 0.044 0.000 2.093 377 L HA -0.151 4.190 4.340 0.000 0.000 0.208 377 L C 2.958 179.871 176.870 0.072 0.000 1.085 377 L CA 0.982 55.852 54.840 0.051 0.000 0.755 377 L CB -0.514 41.562 42.059 0.029 0.000 0.904 377 L HN 0.422 nan 8.230 nan 0.000 0.435 378 A N -0.310 122.569 122.820 0.098 0.000 2.172 378 A HA -0.035 4.285 4.320 0.000 0.000 0.216 378 A C 2.025 179.679 177.584 0.116 0.000 1.154 378 A CA 0.953 53.069 52.037 0.132 0.000 0.701 378 A CB -0.442 18.682 19.000 0.206 0.000 0.789 378 A HN 0.420 nan 8.150 nan 0.000 0.465 379 L N -1.874 119.392 121.223 0.072 0.000 2.607 379 L HA 0.275 4.615 4.340 0.000 0.000 0.228 379 L C 1.550 178.417 176.870 -0.005 0.000 1.123 379 L CA 0.596 55.428 54.840 -0.013 0.000 0.890 379 L CB 0.164 42.145 42.059 -0.131 0.000 1.103 379 L HN 0.540 nan 8.230 nan 0.000 0.468 380 G N -0.409 108.400 108.800 0.015 0.000 2.296 380 G HA2 -0.162 3.798 3.960 0.000 0.000 0.188 380 G HA3 -0.162 3.798 3.960 0.000 0.000 0.188 380 G C 0.362 175.322 174.900 0.100 0.000 1.000 380 G CA -0.194 44.961 45.100 0.092 0.000 0.672 380 G HN 0.347 nan 8.290 nan 0.000 0.483 381 A N 0.653 123.515 122.820 0.071 0.000 2.425 381 A HA 0.743 5.063 4.320 0.000 0.000 0.249 381 A C 1.400 179.020 177.584 0.060 0.000 1.084 381 A CA 1.191 53.265 52.037 0.062 0.000 0.781 381 A CB 0.723 19.759 19.000 0.060 0.000 1.019 381 A HN 0.754 nan 8.150 nan 0.000 0.490 382 S N -0.158 115.572 115.700 0.051 0.000 2.456 382 S HA 0.104 4.574 4.470 0.000 0.000 0.224 382 S C 0.889 175.509 174.600 0.034 0.000 1.035 382 S CA 1.141 59.368 58.200 0.045 0.000 0.940 382 S CB 0.002 63.227 63.200 0.042 0.000 0.799 382 S HN 1.096 nan 8.310 nan 0.000 0.508 383 T N -1.349 113.222 114.554 0.029 0.000 2.816 383 T HA 0.695 5.045 4.350 0.000 0.000 0.299 383 T C -1.132 173.579 174.700 0.018 0.000 1.230 383 T CA -0.779 61.334 62.100 0.022 0.000 1.007 383 T CB 1.780 70.663 68.868 0.026 0.000 1.289 383 T HN 0.025 nan 8.240 nan 0.000 0.508 384 V N 1.331 121.252 119.914 0.012 0.000 2.789 384 V HA 0.803 4.923 4.120 0.000 0.000 0.311 384 V C -0.996 175.102 176.094 0.007 0.000 1.073 384 V CA -1.165 61.143 62.300 0.013 0.000 0.921 384 V CB 1.752 33.582 31.823 0.011 0.000 1.009 384 V HN 1.174 nan 8.190 nan 0.000 0.426 385 M N 6.533 126.133 119.600 -0.000 0.000 2.336 385 M HA 0.716 5.196 4.480 0.000 0.000 0.342 385 M C -1.133 175.177 176.300 0.016 0.000 1.128 385 M CA -0.450 54.842 55.300 -0.014 0.000 1.016 385 M CB 1.704 34.263 32.600 -0.070 0.000 1.665 385 M HN 0.839 nan 8.290 nan 0.000 0.445 386 M N 2.538 122.152 119.600 0.023 0.000 2.644 386 M HA 0.613 5.093 4.480 0.000 0.000 0.304 386 M C 0.224 176.535 176.300 0.019 0.000 1.215 386 M CA -0.404 54.915 55.300 0.032 0.000 0.871 386 M CB 2.371 34.999 32.600 0.047 0.000 1.740 386 M HN 0.827 nan 8.290 nan 0.000 0.464 387 G N -0.500 108.300 108.800 0.000 0.000 2.467 387 G HA2 0.055 4.015 3.960 0.000 0.000 0.178 387 G HA3 0.055 4.015 3.960 0.000 0.000 0.178 387 G C 1.188 175.888 174.900 -0.334 0.000 1.461 387 G CA 0.479 45.562 45.100 -0.028 0.000 0.675 387 G HN 0.710 nan 8.290 nan 0.000 0.659 388 S N 0.682 116.113 115.700 -0.449 0.000 2.370 388 S HA -0.080 4.390 4.470 0.000 0.000 0.226 388 S C 2.229 176.598 174.600 -0.385 0.000 1.033 388 S CA 1.544 59.287 58.200 -0.763 0.000 1.011 388 S CB -0.454 62.561 63.200 -0.308 0.000 0.852 388 S HN 0.297 nan 8.310 nan 0.000 0.457 389 L N 0.707 121.833 121.223 -0.162 0.000 2.721 389 L HA 0.365 4.705 4.340 0.000 0.000 0.241 389 L C 0.491 177.277 176.870 -0.140 0.000 1.168 389 L CA 1.079 55.889 54.840 -0.051 0.000 0.866 389 L CB -0.549 41.567 42.059 0.094 0.000 0.996 389 L HN 0.460 nan 8.230 nan 0.000 0.451 390 L N -1.641 119.441 121.223 -0.235 0.000 3.313 390 L HA 0.327 4.667 4.340 0.000 0.000 0.339 390 L C 0.995 177.699 176.870 -0.277 0.000 1.309 390 L CA 0.289 54.973 54.840 -0.260 0.000 0.867 390 L CB 0.076 42.070 42.059 -0.109 0.000 1.316 390 L HN 0.067 nan 8.230 nan 0.000 0.604 391 A N 0.335 122.948 122.820 -0.346 0.000 1.941 391 A HA 0.346 4.666 4.320 0.000 0.000 0.214 391 A C 2.330 179.779 177.584 -0.225 0.000 1.368 391 A CA 1.069 52.916 52.037 -0.316 0.000 0.651 391 A CB -0.399 18.310 19.000 -0.485 0.000 1.064 391 A HN 0.295 nan 8.150 nan 0.000 0.492 392 A N 0.410 123.111 122.820 -0.198 0.000 1.971 392 A HA -0.091 4.229 4.320 0.000 0.000 0.222 392 A C 1.797 179.364 177.584 -0.028 0.000 1.182 392 A CA 2.199 54.180 52.037 -0.093 0.000 0.649 392 A CB -2.162 16.817 19.000 -0.035 0.000 0.818 392 A HN 1.336 nan 8.150 nan 0.000 0.458 393 T N -1.451 113.031 114.554 -0.121 0.000 2.870 393 T HA 0.042 4.392 4.350 0.000 0.000 0.311 393 T C 1.072 175.813 174.700 0.068 0.000 1.052 393 T CA 1.102 63.165 62.100 -0.062 0.000 1.131 393 T CB 0.102 68.876 68.868 -0.156 0.000 1.082 393 T HN 0.816 nan 8.240 nan 0.000 0.511 394 T N -0.122 114.526 114.554 0.157 0.000 2.995 394 T HA -0.001 4.349 4.350 0.000 0.000 0.269 394 T C 1.408 176.167 174.700 0.098 0.000 1.091 394 T CA 0.950 63.184 62.100 0.222 0.000 1.128 394 T CB -0.237 68.743 68.868 0.187 0.000 0.891 394 T HN 0.726 nan 8.240 nan 0.000 0.492 395 E N 1.649 121.875 120.200 0.043 0.000 2.435 395 E HA 0.433 4.783 4.350 0.000 0.000 0.195 395 E C 0.978 177.571 176.600 -0.011 0.000 1.029 395 E CA 0.267 56.676 56.400 0.015 0.000 0.865 395 E CB -0.280 29.411 29.700 -0.016 0.000 0.833 395 E HN 0.752 nan 8.360 nan 0.000 0.510 396 A N 1.741 124.539 122.820 -0.037 0.000 2.351 396 A HA 0.378 4.699 4.320 0.000 0.000 0.257 396 A C -2.261 175.288 177.584 -0.059 0.000 1.087 396 A CA -1.332 50.672 52.037 -0.055 0.000 0.798 396 A CB -0.057 18.886 19.000 -0.094 0.000 1.033 396 A HN -0.083 nan 8.150 nan 0.000 0.488 397 P HA 0.392 nan 4.420 nan 0.000 0.267 397 P C 0.534 177.790 177.300 -0.074 0.000 1.200 397 P CA 1.838 64.921 63.100 -0.029 0.000 0.772 397 P CB 0.457 32.156 31.700 -0.002 0.000 0.855 398 G N 1.127 109.890 108.800 -0.063 0.000 2.707 398 G HA2 -0.032 3.928 3.960 0.000 0.000 0.686 398 G HA3 -0.032 3.928 3.960 0.000 0.000 0.686 398 G C -1.330 173.486 174.900 -0.139 0.000 1.315 398 G CA -0.806 44.243 45.100 -0.085 0.000 0.832 398 G HN 0.447 nan 8.290 nan 0.000 0.573 399 E N -0.774 119.355 120.200 -0.118 0.000 2.244 399 E HA 0.674 5.024 4.350 0.000 0.000 0.266 399 E C -0.447 176.051 176.600 -0.170 0.000 0.914 399 E CA -0.711 55.612 56.400 -0.127 0.000 0.794 399 E CB 0.827 30.479 29.700 -0.080 0.000 1.210 399 E HN 0.515 nan 8.360 nan 0.000 0.414 400 Y N 0.694 120.919 120.300 -0.125 0.000 2.357 400 Y HA 0.381 4.932 4.550 0.000 0.000 0.340 400 Y C -0.018 175.793 175.900 -0.149 0.000 1.260 400 Y CA 0.090 58.113 58.100 -0.127 0.000 1.425 400 Y CB 0.533 38.878 38.460 -0.192 0.000 1.326 400 Y HN 0.420 nan 8.280 nan 0.000 0.580 401 F N 1.982 121.977 119.950 0.075 0.000 3.361 401 F HA 0.274 4.801 4.527 -0.000 0.000 0.390 401 F C -1.110 174.736 175.800 0.075 0.000 1.251 401 F CA -1.046 57.010 58.000 0.093 0.000 1.260 401 F CB 0.414 39.453 39.000 0.066 0.000 1.847 401 F HN 0.297 nan 8.300 nan 0.000 0.673 402 F N 2.299 122.424 119.950 0.293 0.000 2.604 402 F HA 0.016 4.543 4.527 0.000 0.000 0.390 402 F C 0.844 176.732 175.800 0.146 0.000 1.053 402 F CA 1.069 59.173 58.000 0.175 0.000 1.256 402 F CB 0.433 39.505 39.000 0.121 0.000 0.996 402 F HN 0.248 nan 8.300 nan 0.000 0.564 403 S N 2.407 118.249 115.700 0.238 0.000 2.776 403 S HA 0.413 4.883 4.470 0.000 0.000 0.284 403 S C -1.194 173.475 174.600 0.116 0.000 1.160 403 S CA -0.803 57.484 58.200 0.144 0.000 1.051 403 S CB 0.353 63.603 63.200 0.083 0.000 1.037 403 S HN 0.675 nan 8.310 nan 0.000 0.485 404 D N 3.277 123.738 120.400 0.101 0.000 2.737 404 D HA -0.090 4.551 4.640 0.000 0.000 0.243 404 D C 0.882 177.237 176.300 0.090 0.000 1.109 404 D CA 1.704 55.748 54.000 0.074 0.000 0.702 404 D CB -1.465 39.365 40.800 0.050 0.000 1.068 404 D HN 1.378 nan 8.370 nan 0.000 0.432 405 G N -0.688 108.183 108.800 0.118 0.000 2.187 405 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 405 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 405 G C 0.338 175.347 174.900 0.181 0.000 1.000 405 G CA 0.686 45.858 45.100 0.121 0.000 0.718 405 G HN 0.656 nan 8.290 nan 0.000 0.519 406 I N -1.271 119.436 120.570 0.229 0.000 2.894 406 I HA 0.451 4.622 4.170 0.000 0.000 0.302 406 I C 0.764 176.938 176.117 0.096 0.000 1.188 406 I CA -1.498 59.910 61.300 0.179 0.000 1.014 406 I CB 1.752 39.798 38.000 0.077 0.000 1.242 406 I HN 0.004 nan 8.210 nan 0.000 0.430 407 R N 3.074 123.500 120.500 -0.124 0.000 2.893 407 R HA 0.647 4.987 4.340 0.000 0.000 0.279 407 R C -0.623 175.558 176.300 -0.199 0.000 1.076 407 R CA -0.289 55.505 56.100 -0.509 0.000 1.203 407 R CB 0.489 30.554 30.300 -0.392 0.000 1.137 407 R HN 0.556 nan 8.270 nan 0.000 0.541 408 L N -0.736 120.412 121.223 -0.126 0.000 2.869 408 L HA 0.546 4.886 4.340 0.000 0.000 0.265 408 L C -2.077 174.804 176.870 0.019 0.000 1.011 408 L CA -0.973 53.864 54.840 -0.004 0.000 0.913 408 L CB 2.100 44.172 42.059 0.022 0.000 1.490 408 L HN 0.526 nan 8.230 nan 0.000 0.410 409 K N 2.769 123.140 120.400 -0.048 0.000 2.592 409 K HA 0.318 4.638 4.320 0.000 0.000 0.265 409 K C -1.401 175.157 176.600 -0.070 0.000 1.006 409 K CA -0.502 55.679 56.287 -0.177 0.000 0.907 409 K CB 1.496 33.792 32.500 -0.340 0.000 1.309 409 K HN 0.666 nan 8.250 nan 0.000 0.452 410 K N 2.879 123.249 120.400 -0.050 0.000 2.542 410 K HA 0.016 4.336 4.320 0.000 0.000 0.276 410 K C -1.140 175.513 176.600 0.088 0.000 0.963 410 K CA 0.504 56.795 56.287 0.006 0.000 0.975 410 K CB 0.256 32.748 32.500 -0.014 0.000 0.901 410 K HN 0.707 nan 8.250 nan 0.000 0.506 411 Y N 2.038 122.298 120.300 -0.067 0.000 2.243 411 Y HA 0.213 4.763 4.550 0.000 0.000 0.315 411 Y C -1.720 174.152 175.900 -0.048 0.000 1.286 411 Y CA -0.852 57.210 58.100 -0.063 0.000 1.230 411 Y CB 0.757 39.183 38.460 -0.057 0.000 1.295 411 Y HN 0.733 nan 8.280 nan 0.000 0.401 412 R N 3.464 123.541 120.500 -0.704 0.000 2.764 412 R HA 0.819 5.159 4.340 0.000 0.000 0.270 412 R C -0.702 175.257 176.300 -0.568 0.000 1.014 412 R CA -0.995 54.747 56.100 -0.596 0.000 0.904 412 R CB 1.117 31.252 30.300 -0.274 0.000 1.236 412 R HN 0.723 nan 8.270 nan 0.000 0.466 413 G N 0.692 109.271 108.800 -0.367 0.000 2.415 413 G HA2 0.315 4.275 3.960 0.000 0.000 0.269 413 G HA3 0.315 4.275 3.960 0.000 0.000 0.269 413 G C 0.462 175.282 174.900 -0.132 0.000 1.209 413 G CA -0.835 44.133 45.100 -0.220 0.000 0.835 413 G HN 0.478 nan 8.290 nan 0.000 0.534 414 M N 2.349 121.903 119.600 -0.076 0.000 2.629 414 M HA -0.007 4.473 4.480 0.000 0.000 0.257 414 M C 2.186 178.478 176.300 -0.013 0.000 1.071 414 M CA 0.704 55.989 55.300 -0.026 0.000 1.077 414 M CB -0.685 31.942 32.600 0.044 0.000 1.423 414 M HN 0.605 nan 8.290 nan 0.000 0.508 415 G N -0.216 108.568 108.800 -0.027 0.000 3.088 415 G HA2 0.084 4.044 3.960 0.000 0.000 0.217 415 G HA3 0.084 4.044 3.960 0.000 0.000 0.217 415 G C 0.630 175.511 174.900 -0.033 0.000 1.159 415 G CA 0.112 45.201 45.100 -0.018 0.000 0.760 415 G HN 0.532 nan 8.290 nan 0.000 0.550 416 S N -0.199 115.469 115.700 -0.053 0.000 2.593 416 S HA 0.318 4.788 4.470 0.000 0.000 0.269 416 S C 1.456 176.028 174.600 -0.045 0.000 1.334 416 S CA -0.665 57.501 58.200 -0.056 0.000 1.015 416 S CB 1.392 64.543 63.200 -0.082 0.000 0.912 416 S HN 0.058 nan 8.310 nan 0.000 0.541 417 L N 0.542 121.741 121.223 -0.040 0.000 2.079 417 L HA -0.136 4.204 4.340 0.000 0.000 0.210 417 L C 2.258 179.105 176.870 -0.037 0.000 1.081 417 L CA 1.478 56.298 54.840 -0.034 0.000 0.752 417 L CB -0.697 41.345 42.059 -0.030 0.000 0.896 417 L HN 0.694 nan 8.230 nan 0.000 0.433 418 D N 0.331 120.704 120.400 -0.044 0.000 2.078 418 D HA -0.162 4.478 4.640 0.000 0.000 0.193 418 D C 2.255 178.527 176.300 -0.047 0.000 0.990 418 D CA 1.666 55.639 54.000 -0.046 0.000 0.827 418 D CB -0.058 40.710 40.800 -0.053 0.000 0.975 418 D HN 0.289 nan 8.370 nan 0.000 0.451 419 A N 1.004 123.790 122.820 -0.057 0.000 1.948 419 A HA -0.160 4.160 4.320 0.000 0.000 0.220 419 A C 1.569 179.131 177.584 -0.036 0.000 1.177 419 A CA 1.088 53.093 52.037 -0.054 0.000 0.636 419 A CB -0.383 18.578 19.000 -0.064 0.000 0.815 419 A HN 0.201 nan 8.150 nan 0.000 0.449 438 K N 2.392 122.785 120.400 -0.012 0.000 2.237 438 K HA 0.679 4.999 4.320 0.000 0.000 0.270 438 K C -0.974 175.620 176.600 -0.010 0.000 1.015 438 K CA -0.459 55.822 56.287 -0.011 0.000 0.949 438 K CB 1.044 33.535 32.500 -0.014 0.000 0.976 438 K HN 0.409 nan 8.250 nan 0.000 0.472 439 V N 3.950 123.860 119.914 -0.007 0.000 2.389 439 V HA 0.205 4.326 4.120 0.000 0.000 0.264 439 V C 0.122 176.211 176.094 -0.009 0.000 1.049 439 V CA -0.756 61.540 62.300 -0.007 0.000 0.932 439 V CB 0.542 32.363 31.823 -0.003 0.000 1.011 439 V HN 0.896 nan 8.190 nan 0.000 0.475 440 A N 4.681 127.493 122.820 -0.012 0.000 2.492 440 A HA 0.272 4.592 4.320 0.000 0.000 0.254 440 A C 0.761 178.337 177.584 -0.014 0.000 1.091 440 A CA 0.045 52.073 52.037 -0.016 0.000 0.768 440 A CB 0.110 19.098 19.000 -0.020 0.000 1.028 440 A HN 0.903 nan 8.150 nan 0.000 0.498 441 Q N 1.541 121.333 119.800 -0.014 0.000 2.171 441 Q HA 0.263 4.603 4.340 0.000 0.000 0.218 441 Q C 0.630 176.619 176.000 -0.018 0.000 0.822 441 Q CA 0.339 56.136 55.803 -0.011 0.000 0.987 441 Q CB 1.174 29.909 28.738 -0.004 0.000 1.144 441 Q HN 0.887 nan 8.270 nan 0.000 0.494 442 G N 0.309 109.092 108.800 -0.029 0.000 2.798 442 G HA2 0.616 4.577 3.960 0.000 0.000 0.286 442 G HA3 0.616 4.577 3.960 0.000 0.000 0.286 442 G C -1.058 173.810 174.900 -0.054 0.000 1.389 442 G CA -0.464 44.609 45.100 -0.044 0.000 0.894 442 G HN 0.036 nan 8.290 nan 0.000 0.488 443 V N -2.687 117.183 119.914 -0.074 0.000 3.126 443 V HA 0.922 5.042 4.120 0.000 0.000 0.314 443 V C -0.155 175.869 176.094 -0.116 0.000 1.138 443 V CA -0.896 61.360 62.300 -0.074 0.000 1.034 443 V CB 1.464 33.257 31.823 -0.050 0.000 1.075 443 V HN 0.972 nan 8.190 nan 0.000 0.442 444 S N 0.006 115.649 115.700 -0.095 0.000 2.503 444 S HA 0.973 5.443 4.470 0.000 0.000 0.301 444 S C -0.011 174.543 174.600 -0.077 0.000 1.087 444 S CA 0.452 58.584 58.200 -0.112 0.000 1.042 444 S CB 1.158 64.306 63.200 -0.087 0.000 1.043 444 S HN 1.944 nan 8.310 nan 0.000 0.489 445 G N 1.710 110.464 108.800 -0.077 0.000 2.604 445 G HA2 0.781 4.741 3.960 0.000 0.000 0.242 445 G HA3 0.781 4.741 3.960 0.000 0.000 0.242 445 G C -1.239 173.677 174.900 0.026 0.000 1.208 445 G CA 0.056 45.147 45.100 -0.014 0.000 0.912 445 G HN 1.439 nan 8.290 nan 0.000 0.502 446 A N -1.725 121.138 122.820 0.072 0.000 2.586 446 A HA 0.907 5.227 4.320 0.000 0.000 0.291 446 A C -0.708 176.923 177.584 0.079 0.000 1.062 446 A CA 0.188 52.275 52.037 0.084 0.000 0.666 446 A CB 1.019 20.041 19.000 0.037 0.000 1.281 446 A HN 2.252 nan 8.150 nan 0.000 0.421 447 V N -1.410 118.530 119.914 0.043 0.000 3.145 447 V HA 0.666 4.786 4.120 0.000 0.000 0.311 447 V C 0.636 176.728 176.094 -0.002 0.000 1.238 447 V CA -0.511 61.797 62.300 0.012 0.000 1.066 447 V CB 0.782 32.584 31.823 -0.034 0.000 1.144 447 V HN 1.093 nan 8.190 nan 0.000 0.465 448 Q N 0.227 120.024 119.800 -0.005 0.000 2.388 448 Q HA 0.192 4.532 4.340 0.000 0.000 0.607 448 Q C -0.604 175.404 176.000 0.013 0.000 1.050 448 Q CA 1.317 57.118 55.803 -0.003 0.000 0.662 448 Q CB -0.028 28.710 28.738 -0.001 0.000 4.101 448 Q HN 0.959 nan 8.270 nan 0.000 0.292 449 D N -0.285 120.120 120.400 0.009 0.000 2.613 449 D HA 0.231 4.871 4.640 0.000 0.000 0.230 449 D C -1.587 174.722 176.300 0.016 0.000 1.365 449 D CA -0.263 53.762 54.000 0.041 0.000 0.976 449 D CB 0.800 41.581 40.800 -0.033 0.000 1.415 449 D HN 0.140 nan 8.370 nan 0.000 0.589 450 K N 1.530 121.937 120.400 0.013 0.000 2.240 450 K HA 0.681 5.001 4.320 0.000 0.000 0.237 450 K C 1.108 177.765 176.600 0.095 0.000 1.027 450 K CA -0.918 55.392 56.287 0.038 0.000 0.937 450 K CB 0.920 33.310 32.500 -0.182 0.000 1.171 450 K HN 0.378 nan 8.250 nan 0.000 0.479 451 G N 0.203 109.162 108.800 0.265 0.000 2.913 451 G HA2 -0.040 3.920 3.960 0.000 0.000 0.145 451 G HA3 -0.040 3.920 3.960 0.000 0.000 0.145 451 G C -0.319 174.681 174.900 0.168 0.000 1.801 451 G CA -0.038 45.222 45.100 0.267 0.000 1.033 451 G HN 0.420 nan 8.290 nan 0.000 0.495 452 S N -1.353 114.469 115.700 0.202 0.000 2.503 452 S HA 0.390 4.860 4.470 0.000 0.000 0.301 452 S C 1.459 176.151 174.600 0.154 0.000 1.087 452 S CA -0.868 57.427 58.200 0.159 0.000 1.042 452 S CB 1.091 64.406 63.200 0.192 0.000 1.043 452 S HN 0.259 nan 8.310 nan 0.000 0.489 453 I N 3.798 124.409 120.570 0.068 0.000 2.479 453 I HA -0.149 4.021 4.170 0.000 0.000 0.258 453 I C 1.833 177.936 176.117 -0.023 0.000 1.165 453 I CA 1.489 62.803 61.300 0.023 0.000 1.422 453 I CB -1.312 36.628 38.000 -0.100 0.000 1.087 453 I HN 0.752 nan 8.210 nan 0.000 0.441 454 H N 0.357 119.497 119.070 0.116 0.000 2.547 454 H HA 0.036 4.592 4.556 0.000 0.000 0.272 454 H C 1.738 177.129 175.328 0.106 0.000 0.989 454 H CA 0.706 56.830 56.048 0.127 0.000 1.214 454 H CB 0.664 30.520 29.762 0.157 0.000 1.389 454 H HN 0.249 nan 8.280 nan 0.000 0.577 455 K N -0.724 119.787 120.400 0.186 0.000 2.424 455 K HA 0.020 4.340 4.320 0.000 0.000 0.198 455 K C 1.694 178.213 176.600 -0.136 0.000 1.190 455 K CA -0.153 56.189 56.287 0.093 0.000 0.935 455 K CB -0.227 32.395 32.500 0.203 0.000 1.087 455 K HN 0.073 nan 8.250 nan 0.000 0.524 456 F N 2.304 122.111 119.950 -0.239 0.000 2.084 456 F HA -0.179 4.348 4.527 0.000 0.000 0.296 456 F C 1.991 177.678 175.800 -0.188 0.000 1.111 456 F CA 1.181 58.966 58.000 -0.357 0.000 1.224 456 F CB -0.351 38.558 39.000 -0.151 0.000 0.991 456 F HN -0.301 nan 8.300 nan 0.000 0.471 457 V N 1.408 121.290 119.914 -0.052 0.000 2.252 457 V HA -0.273 3.847 4.120 0.000 0.000 0.249 457 V C -0.320 175.668 176.094 -0.177 0.000 1.056 457 V CA 2.601 64.831 62.300 -0.117 0.000 1.022 457 V CB -1.950 29.864 31.823 -0.015 0.000 0.641 457 V HN 0.216 nan 8.190 nan 0.000 0.445 458 P HA -0.221 nan 4.420 nan 0.000 0.217 458 P C 1.560 178.794 177.300 -0.109 0.000 1.148 458 P CA 1.607 64.665 63.100 -0.070 0.000 0.828 458 P CB -0.142 31.554 31.700 -0.007 0.000 0.783 459 Y N 0.291 120.376 120.300 -0.358 0.000 2.200 459 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 459 Y C 1.940 177.650 175.900 -0.317 0.000 1.137 459 Y CA 1.292 59.168 58.100 -0.374 0.000 1.163 459 Y CB -1.163 36.870 38.460 -0.711 0.000 0.988 459 Y HN -0.185 nan 8.280 nan 0.000 0.518 460 L N -0.301 120.543 121.223 -0.632 0.000 2.083 460 L HA -0.241 4.099 4.340 0.000 0.000 0.209 460 L C 2.471 179.121 176.870 -0.367 0.000 1.083 460 L CA 1.487 55.973 54.840 -0.590 0.000 0.752 460 L CB -0.589 41.209 42.059 -0.435 0.000 0.899 460 L HN 0.258 nan 8.230 nan 0.000 0.433 461 I N -0.145 120.273 120.570 -0.252 0.000 2.226 461 I HA -0.280 3.890 4.170 0.000 0.000 0.245 461 I C 2.829 178.853 176.117 -0.155 0.000 1.100 461 I CA 1.139 62.343 61.300 -0.160 0.000 1.374 461 I CB -0.520 37.417 38.000 -0.104 0.000 1.057 461 I HN 0.209 nan 8.210 nan 0.000 0.413 462 A N 1.168 123.898 122.820 -0.150 0.000 1.877 462 A HA -0.113 4.207 4.320 0.000 0.000 0.216 462 A C 2.445 180.018 177.584 -0.020 0.000 1.186 462 A CA 1.923 53.908 52.037 -0.086 0.000 0.620 462 A CB -1.468 17.570 19.000 0.063 0.000 0.822 462 A HN 0.441 nan 8.150 nan 0.000 0.443 463 G N 0.368 109.084 108.800 -0.140 0.000 2.545 463 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 463 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 463 G C 1.503 176.357 174.900 -0.077 0.000 1.218 463 G CA 1.308 46.331 45.100 -0.128 0.000 0.787 463 G HN 0.491 nan 8.290 nan 0.000 0.571 464 I N 0.552 121.040 120.570 -0.136 0.000 2.236 464 I HA -0.308 3.862 4.170 0.000 0.000 0.249 464 I C 3.032 179.113 176.117 -0.059 0.000 1.102 464 I CA 1.540 62.785 61.300 -0.091 0.000 1.365 464 I CB -0.321 37.620 38.000 -0.098 0.000 1.051 464 I HN 0.291 nan 8.210 nan 0.000 0.420 465 Q N -0.443 119.302 119.800 -0.091 0.000 2.049 465 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 465 Q C 2.322 178.267 176.000 -0.091 0.000 0.971 465 Q CA 1.131 56.870 55.803 -0.106 0.000 0.833 465 Q CB -0.203 28.423 28.738 -0.187 0.000 0.896 465 Q HN 0.602 nan 8.270 nan 0.000 0.434 466 H N -0.114 118.930 119.070 -0.042 0.000 2.387 466 H HA -0.051 4.505 4.556 0.000 0.000 0.299 466 H C 2.307 177.610 175.328 -0.041 0.000 1.099 466 H CA 1.388 57.410 56.048 -0.044 0.000 1.315 466 H CB 0.101 29.829 29.762 -0.056 0.000 1.380 466 H HN 0.146 nan 8.280 nan 0.000 0.513 467 S N -0.174 115.569 115.700 0.071 0.000 2.345 467 S HA -0.141 4.329 4.470 0.000 0.000 0.220 467 S C 2.612 177.232 174.600 0.033 0.000 1.031 467 S CA 1.103 59.320 58.200 0.028 0.000 0.996 467 S CB -0.391 62.809 63.200 -0.001 0.000 0.882 467 S HN 0.464 nan 8.310 nan 0.000 0.445 468 C N 1.480 120.803 119.300 0.038 0.000 2.403 468 C HA -0.128 4.332 4.460 0.000 0.000 0.277 468 C C 2.833 177.899 174.990 0.127 0.000 1.248 468 C CA 0.990 60.051 59.018 0.071 0.000 1.762 468 C CB -1.361 26.417 27.740 0.063 0.000 2.014 468 C HN 0.660 nan 8.230 nan 0.000 0.486 469 Q N 0.942 120.806 119.800 0.107 0.000 1.993 469 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 469 Q C 1.649 177.610 176.000 -0.064 0.000 0.984 469 Q CA 2.183 58.005 55.803 0.033 0.000 0.837 469 Q CB -0.293 28.403 28.738 -0.070 0.000 0.902 469 Q HN 0.548 nan 8.270 nan 0.000 0.423 470 D N 0.363 120.740 120.400 -0.038 0.000 2.172 470 D HA -0.194 4.446 4.640 0.000 0.000 0.196 470 D C 1.770 178.054 176.300 -0.027 0.000 0.999 470 D CA 1.361 55.334 54.000 -0.046 0.000 0.856 470 D CB -0.131 40.656 40.800 -0.021 0.000 0.934 470 D HN 0.359 nan 8.370 nan 0.000 0.453 471 I N -1.244 119.331 120.570 0.008 0.000 2.233 471 I HA -0.031 4.139 4.170 0.000 0.000 0.243 471 I C 1.782 177.933 176.117 0.056 0.000 1.093 471 I CA 1.291 62.602 61.300 0.019 0.000 1.380 471 I CB 0.001 38.017 38.000 0.026 0.000 1.067 471 I HN 0.240 nan 8.210 nan 0.000 0.413 472 G N 0.285 109.162 108.800 0.127 0.000 2.234 472 G HA2 -0.013 3.947 3.960 0.000 0.000 0.153 472 G HA3 -0.013 3.947 3.960 0.000 0.000 0.153 472 G C 0.099 175.215 174.900 0.360 0.000 1.013 472 G CA -0.168 45.077 45.100 0.241 0.000 0.712 472 G HN 0.523 nan 8.290 nan 0.000 0.491 473 A N 0.652 123.630 122.820 0.264 0.000 2.305 473 A HA 0.734 5.054 4.320 0.000 0.000 0.322 473 A C 0.988 178.559 177.584 -0.021 0.000 1.187 473 A CA 0.216 52.311 52.037 0.096 0.000 0.825 473 A CB 0.662 19.697 19.000 0.058 0.000 1.164 473 A HN 0.702 nan 8.150 nan 0.000 0.498 474 K N 0.700 120.907 120.400 -0.321 0.000 2.417 474 K HA 0.220 4.540 4.320 0.000 0.000 0.196 474 K C 0.088 176.567 176.600 -0.202 0.000 1.023 474 K CA 0.653 56.648 56.287 -0.487 0.000 1.122 474 K CB -0.113 31.939 32.500 -0.747 0.000 0.850 474 K HN 0.663 nan 8.250 nan 0.000 0.521 475 S N -0.898 114.739 115.700 -0.106 0.000 2.587 475 S HA 0.267 4.737 4.470 0.000 0.000 0.269 475 S C 0.341 174.931 174.600 -0.016 0.000 1.154 475 S CA -1.063 57.103 58.200 -0.055 0.000 0.824 475 S CB 0.600 63.765 63.200 -0.058 0.000 1.118 475 S HN 0.045 nan 8.310 nan 0.000 0.462 476 L N 0.726 121.947 121.223 -0.003 0.000 2.141 476 L HA -0.036 4.305 4.340 0.000 0.000 0.209 476 L C 2.619 179.509 176.870 0.034 0.000 1.094 476 L CA 1.537 56.388 54.840 0.018 0.000 0.763 476 L CB -0.988 41.081 42.059 0.017 0.000 0.908 476 L HN 0.871 nan 8.230 nan 0.000 0.437 477 T N -0.882 113.686 114.554 0.024 0.000 2.759 477 T HA -0.299 4.051 4.350 0.000 0.000 0.269 477 T C 1.812 176.542 174.700 0.049 0.000 1.042 477 T CA 1.717 63.839 62.100 0.037 0.000 1.140 477 T CB -0.122 68.757 68.868 0.017 0.000 0.864 477 T HN 0.370 nan 8.240 nan 0.000 0.455 478 Q N 0.579 120.395 119.800 0.028 0.000 2.049 478 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 478 Q C 2.289 178.324 176.000 0.057 0.000 0.971 478 Q CA 1.173 56.995 55.803 0.032 0.000 0.833 478 Q CB -0.295 28.441 28.738 -0.003 0.000 0.896 478 Q HN 0.326 nan 8.270 nan 0.000 0.434 479 V N 1.387 121.333 119.914 0.053 0.000 2.324 479 V HA -0.333 3.787 4.120 0.000 0.000 0.250 479 V C 2.396 178.541 176.094 0.084 0.000 1.060 479 V CA 2.410 64.748 62.300 0.063 0.000 1.042 479 V CB -0.656 31.202 31.823 0.058 0.000 0.650 479 V HN 0.386 nan 8.190 nan 0.000 0.450 480 R N 0.058 120.622 120.500 0.107 0.000 2.073 480 R HA 0.007 4.347 4.340 0.000 0.000 0.229 480 R C 2.466 178.923 176.300 0.263 0.000 1.120 480 R CA 1.276 57.468 56.100 0.153 0.000 0.967 480 R CB -0.597 29.842 30.300 0.232 0.000 0.862 480 R HN 0.517 nan 8.270 nan 0.000 0.436 481 A N 1.117 124.068 122.820 0.218 0.000 1.972 481 A HA -0.155 4.165 4.320 0.000 0.000 0.219 481 A C 2.136 179.829 177.584 0.182 0.000 1.169 481 A CA 1.331 53.494 52.037 0.210 0.000 0.635 481 A CB -0.373 18.698 19.000 0.118 0.000 0.810 481 A HN 0.193 nan 8.150 nan 0.000 0.446 482 M N -1.308 118.371 119.600 0.131 0.000 2.123 482 M HA -0.103 4.377 4.480 0.000 0.000 0.263 482 M C 2.407 178.776 176.300 0.115 0.000 1.069 482 M CA 2.042 57.403 55.300 0.101 0.000 1.133 482 M CB -0.413 32.226 32.600 0.065 0.000 1.356 482 M HN 0.653 nan 8.290 nan 0.000 0.415 483 M N -0.866 118.799 119.600 0.109 0.000 2.229 483 M HA -0.119 4.361 4.480 0.000 0.000 0.264 483 M C 1.371 177.745 176.300 0.122 0.000 1.063 483 M CA 1.905 57.288 55.300 0.140 0.000 1.114 483 M CB -0.904 31.792 32.600 0.159 0.000 1.387 483 M HN 0.068 nan 8.290 nan 0.000 0.420 484 Y N 1.005 121.416 120.300 0.184 0.000 2.457 484 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 484 Y C 2.795 178.769 175.900 0.123 0.000 1.125 484 Y CA 1.192 59.387 58.100 0.158 0.000 1.254 484 Y CB -0.618 37.909 38.460 0.111 0.000 1.012 484 Y HN 0.602 nan 8.280 nan 0.000 0.555 485 S N -1.963 113.885 115.700 0.246 0.000 2.470 485 S HA 0.252 4.722 4.470 0.000 0.000 0.225 485 S C 1.916 176.598 174.600 0.136 0.000 1.006 485 S CA 0.608 58.906 58.200 0.164 0.000 0.934 485 S CB -0.054 63.220 63.200 0.124 0.000 0.778 485 S HN 0.526 nan 8.310 nan 0.000 0.517 486 G N 1.189 110.075 108.800 0.145 0.000 2.179 486 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 486 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 486 G C 0.551 175.502 174.900 0.085 0.000 0.990 486 G CA 0.444 45.618 45.100 0.123 0.000 0.646 486 G HN 0.573 nan 8.290 nan 0.000 0.517 487 E N -0.667 119.576 120.200 0.073 0.000 2.112 487 E HA 0.153 4.503 4.350 0.000 0.000 0.190 487 E C 1.161 177.761 176.600 -0.000 0.000 0.979 487 E CA -0.002 56.422 56.400 0.039 0.000 0.814 487 E CB 0.004 29.731 29.700 0.044 0.000 0.762 487 E HN 0.432 nan 8.360 nan 0.000 0.460 488 L N 2.448 123.663 121.223 -0.012 0.000 2.367 488 L HA 0.149 4.489 4.340 0.000 0.000 0.275 488 L C -0.740 175.964 176.870 -0.277 0.000 1.129 488 L CA 0.244 54.996 54.840 -0.146 0.000 0.839 488 L CB 0.823 42.801 42.059 -0.135 0.000 1.133 488 L HN -0.133 nan 8.230 nan 0.000 0.453 489 K N 4.969 125.139 120.400 -0.383 0.000 2.156 489 K HA 0.560 4.880 4.320 0.000 0.000 0.254 489 K C -1.052 175.197 176.600 -0.585 0.000 0.950 489 K CA -0.307 55.783 56.287 -0.329 0.000 0.849 489 K CB 1.634 34.062 32.500 -0.121 0.000 1.100 489 K HN 0.357 nan 8.250 nan 0.000 0.434 490 F N -0.107 119.869 119.950 0.044 0.000 2.640 490 F HA 0.484 5.011 4.527 0.000 0.000 0.324 490 F C 0.185 176.011 175.800 0.043 0.000 1.077 490 F CA -0.842 57.206 58.000 0.079 0.000 0.965 490 F CB 1.966 40.993 39.000 0.046 0.000 1.351 490 F HN 0.317 nan 8.300 nan 0.000 0.487 491 E N 0.940 121.313 120.200 0.289 0.000 2.321 491 E HA 0.252 4.602 4.350 0.000 0.000 0.281 491 E C -1.410 175.294 176.600 0.173 0.000 0.910 491 E CA -0.844 55.651 56.400 0.159 0.000 0.770 491 E CB 2.272 32.035 29.700 0.105 0.000 1.225 491 E HN 0.515 nan 8.360 nan 0.000 0.417 492 K N 1.938 122.395 120.400 0.094 0.000 2.336 492 K HA 0.245 4.565 4.320 0.000 0.000 0.262 492 K C -0.048 176.608 176.600 0.093 0.000 0.992 492 K CA 0.206 56.548 56.287 0.092 0.000 0.927 492 K CB 0.640 33.152 32.500 0.019 0.000 0.956 492 K HN 0.252 nan 8.250 nan 0.000 0.495 493 R N 1.117 121.674 120.500 0.095 0.000 2.451 493 R HA 0.141 4.481 4.340 0.000 0.000 0.307 493 R C -0.374 175.956 176.300 0.049 0.000 0.965 493 R CA -0.452 55.689 56.100 0.067 0.000 0.865 493 R CB 1.727 32.068 30.300 0.068 0.000 1.174 493 R HN 0.759 nan 8.270 nan 0.000 0.455 494 T N -0.747 113.826 114.554 0.032 0.000 2.766 494 T HA 0.058 4.408 4.350 0.000 0.000 0.295 494 T C 1.337 176.050 174.700 0.022 0.000 1.024 494 T CA -0.585 61.529 62.100 0.022 0.000 1.018 494 T CB 1.259 70.134 68.868 0.012 0.000 1.002 494 T HN 0.366 nan 8.240 nan 0.000 0.532 495 S N 0.942 116.653 115.700 0.018 0.000 2.374 495 S HA -0.142 4.328 4.470 0.000 0.000 0.227 495 S C 2.388 176.994 174.600 0.010 0.000 1.037 495 S CA 1.623 59.834 58.200 0.018 0.000 1.024 495 S CB -0.726 62.483 63.200 0.015 0.000 0.861 495 S HN 0.779 nan 8.310 nan 0.000 0.456 496 S N 1.392 117.091 115.700 -0.001 0.000 2.402 496 S HA 0.051 4.521 4.470 0.000 0.000 0.229 496 S C 2.218 176.806 174.600 -0.019 0.000 1.021 496 S CA 0.807 58.996 58.200 -0.019 0.000 0.974 496 S CB -0.394 62.791 63.200 -0.025 0.000 0.800 496 S HN 0.615 nan 8.310 nan 0.000 0.484 497 A N 1.287 124.106 122.820 -0.002 0.000 1.969 497 A HA -0.122 4.198 4.320 0.000 0.000 0.218 497 A C 2.086 179.681 177.584 0.018 0.000 1.169 497 A CA 1.134 53.175 52.037 0.007 0.000 0.635 497 A CB -0.449 18.562 19.000 0.019 0.000 0.810 497 A HN 0.513 nan 8.150 nan 0.000 0.445 498 Q N -0.628 119.187 119.800 0.025 0.000 2.083 498 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 498 Q C 2.125 178.149 176.000 0.041 0.000 0.969 498 Q CA 1.424 57.249 55.803 0.037 0.000 0.838 498 Q CB -0.239 28.526 28.738 0.045 0.000 0.900 498 Q HN 0.481 nan 8.270 nan 0.000 0.436 499 V N 1.468 121.398 119.914 0.027 0.000 2.343 499 V HA -0.276 3.844 4.120 0.000 0.000 0.247 499 V C 2.221 178.345 176.094 0.051 0.000 1.051 499 V CA 2.169 64.487 62.300 0.030 0.000 1.036 499 V CB -0.581 31.238 31.823 -0.007 0.000 0.654 499 V HN 0.456 nan 8.190 nan 0.000 0.451 500 E N 0.502 120.696 120.200 -0.010 0.000 2.204 500 E HA -0.144 4.206 4.350 0.000 0.000 0.194 500 E C 2.222 178.920 176.600 0.163 0.000 0.989 500 E CA 1.178 57.577 56.400 -0.002 0.000 0.824 500 E CB -0.354 29.299 29.700 -0.079 0.000 0.756 500 E HN 0.569 nan 8.360 nan 0.000 0.477 501 G N 0.765 109.616 108.800 0.085 0.000 2.422 501 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 501 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 501 G C 0.803 175.735 174.900 0.053 0.000 1.146 501 G CA 0.707 45.843 45.100 0.061 0.000 0.769 501 G HN 0.389 nan 8.290 nan 0.000 0.547 502 G N -1.003 107.840 108.800 0.071 0.000 2.583 502 G HA2 0.435 4.395 3.960 0.000 0.000 0.280 502 G HA3 0.435 4.395 3.960 0.000 0.000 0.280 502 G C -0.594 174.293 174.900 -0.022 0.000 1.376 502 G CA -0.382 44.732 45.100 0.024 0.000 1.043 502 G HN 0.163 nan 8.290 nan 0.000 0.538 503 V N 1.322 121.163 119.914 -0.122 0.000 2.572 503 V HA 0.427 4.547 4.120 0.000 0.000 0.291 503 V C 0.180 176.167 176.094 -0.177 0.000 1.039 503 V CA 0.250 62.356 62.300 -0.323 0.000 1.055 503 V CB 0.066 31.492 31.823 -0.662 0.000 0.969 503 V HN 1.024 nan 8.190 nan 0.000 0.482 504 H N 0.593 119.578 119.070 -0.141 0.000 2.990 504 H HA 0.538 5.094 4.556 0.000 0.000 0.336 504 H C 0.063 175.356 175.328 -0.057 0.000 1.306 504 H CA -0.667 55.340 56.048 -0.069 0.000 1.118 504 H CB 1.005 30.744 29.762 -0.038 0.000 1.856 504 H HN 0.377 nan 8.280 nan 0.000 0.538 505 S N -0.692 115.123 115.700 0.192 0.000 3.445 505 S HA -0.173 4.297 4.470 0.000 0.000 0.319 505 S C -0.307 174.326 174.600 0.056 0.000 1.209 505 S CA 0.965 59.245 58.200 0.133 0.000 0.934 505 S CB -1.728 61.596 63.200 0.207 0.000 0.999 505 S HN 0.569 nan 8.310 nan 0.000 0.582 506 L N 1.040 122.284 121.223 0.035 0.000 2.325 506 L HA 0.444 4.784 4.340 0.000 0.000 0.278 506 L C 1.610 178.557 176.870 0.130 0.000 1.023 506 L CA -0.862 54.018 54.840 0.066 0.000 0.811 506 L CB 0.882 42.954 42.059 0.021 0.000 1.249 506 L HN 0.245 nan 8.230 nan 0.000 0.431 507 H N 1.855 120.966 119.070 0.069 0.000 2.462 507 H HA 0.011 4.567 4.556 0.000 0.000 0.292 507 H C 0.032 175.411 175.328 0.085 0.000 1.049 507 H CA 1.033 57.120 56.048 0.066 0.000 1.334 507 H CB 0.655 30.443 29.762 0.044 0.000 1.404 507 H HN 0.699 nan 8.280 nan 0.000 0.544 508 S N -1.388 114.473 115.700 0.269 0.000 2.611 508 S HA 0.453 4.923 4.470 0.000 0.000 0.270 508 S C -1.634 173.142 174.600 0.294 0.000 1.131 508 S CA -0.507 57.826 58.200 0.221 0.000 0.826 508 S CB 1.724 65.053 63.200 0.215 0.000 1.095 508 S HN 0.460 nan 8.310 nan 0.000 0.461 509 Y N -1.444 118.874 120.300 0.032 0.000 2.717 509 Y HA 0.785 5.335 4.550 0.000 0.000 0.345 509 Y C -1.470 174.434 175.900 0.007 0.000 1.187 509 Y CA -0.912 57.196 58.100 0.014 0.000 1.128 509 Y CB 0.415 38.876 38.460 0.001 0.000 1.360 509 Y HN 0.843 nan 8.280 nan 0.000 0.467 510 E N 1.582 121.817 120.200 0.058 0.000 2.316 510 E HA 0.580 4.930 4.350 0.000 0.000 0.258 510 E C -1.687 174.978 176.600 0.109 0.000 0.952 510 E CA -1.596 54.782 56.400 -0.038 0.000 0.818 510 E CB 2.302 31.990 29.700 -0.019 0.000 1.260 510 E HN 0.539 nan 8.360 nan 0.000 0.416 511 K N 1.260 121.687 120.400 0.045 0.000 2.553 511 K HA 0.377 4.697 4.320 0.000 0.000 0.250 511 K C -1.490 175.120 176.600 0.018 0.000 0.953 511 K CA -0.467 55.870 56.287 0.083 0.000 0.800 511 K CB 1.355 33.942 32.500 0.146 0.000 1.243 511 K HN 0.362 nan 8.250 nan 0.000 0.435 512 R N 4.561 125.057 120.500 -0.007 0.000 2.532 512 R HA 0.328 4.668 4.340 0.000 0.000 0.297 512 R C 0.453 176.706 176.300 -0.078 0.000 0.984 512 R CA -0.424 55.630 56.100 -0.077 0.000 0.884 512 R CB 1.367 31.599 30.300 -0.113 0.000 1.182 512 R HN 0.566 nan 8.270 nan 0.000 0.442 513 L N 2.669 123.828 121.223 -0.107 0.000 2.253 513 L HA 0.212 4.552 4.340 0.000 0.000 0.205 513 L C 0.351 177.045 176.870 -0.294 0.000 1.078 513 L CA 0.942 55.726 54.840 -0.094 0.000 0.805 513 L CB 0.142 42.224 42.059 0.038 0.000 0.963 513 L HN 0.469 nan 8.230 nan 0.000 0.459 514 F N 0.000 119.608 119.950 -0.570 0.000 2.286 514 F HA 0.000 4.527 4.527 0.000 0.000 0.279 514 F CA 0.000 57.679 58.000 -0.534 0.000 1.383 514 F CB 0.000 38.429 39.000 -0.951 0.000 1.145 514 F HN 0.000 nan 8.300 nan 0.000 0.574