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 1gtt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGTIFAVAL NHRSQLDAWQ EAFQQSPYKA PPKTAVWFIK PRNTVIGCGE DATA SEQUENCE PIPFPQGEKV LSGATVALIV GKTATKVREE DAAEYIAGYA LANDVSLPEE DATA SEQUENCE SFYRPAIKAK CRDGFCPIGE TVALSNVDNL TIYTEINGRP ADHWNTADLQ DATA SEQUENCE RNAAQLLSAL SEFATLNPGD AILLGTPQAR VEIQPGDRVR VLAEGFPPLE DATA SEQUENCE NPVVDEREVT TRKSFPTLPH PHGTLFALGL NYADHXXXXX XXXPEEPLVF DATA SEQUENCE LKAPNTLTGD NQTSVRPNNI EYMHYEAELV VVIGKQARNV SEADAMDYVA DATA SEQUENCE GYTVCNDYAI RDYLENYYRP NLRVKSRDGL TPMLSTIVPK EAIPDPHNLT DATA SEQUENCE LRTFVNGELR QQGTTADLIF SVPFLIAYLS EFMTLNPGDM IATGTPKGLS DATA SEQUENCE DVVPGDEVVV EVEGVGRLVN RIVSEETAK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N -0.543 119.894 120.400 0.061 0.000 3.467 2 K HA -0.109 4.213 4.320 0.003 0.000 0.309 2 K C 0.135 176.753 176.600 0.031 0.000 1.350 2 K CA 1.257 57.582 56.287 0.064 0.000 0.934 2 K CB -2.060 30.497 32.500 0.094 0.000 1.312 2 K HN 0.473 nan 8.250 nan 0.000 0.461 3 G N 0.302 109.110 108.800 0.013 0.000 2.511 3 G HA2 0.497 4.459 3.960 0.003 0.000 0.316 3 G HA3 0.497 4.459 3.960 0.003 0.000 0.316 3 G C -0.629 174.236 174.900 -0.059 0.000 1.210 3 G CA -0.158 44.940 45.100 -0.004 0.000 0.969 3 G HN 0.165 nan 8.290 nan 0.000 0.492 4 T N 1.257 115.749 114.554 -0.103 0.000 2.888 4 T HA 0.211 4.563 4.350 0.003 0.000 0.301 4 T C 0.270 174.814 174.700 -0.259 0.000 1.001 4 T CA 0.252 62.190 62.100 -0.271 0.000 1.147 4 T CB 0.428 69.031 68.868 -0.443 0.000 0.931 4 T HN 0.136 nan 8.240 nan 0.000 0.541 5 I N 4.914 125.307 120.570 -0.296 0.000 2.307 5 I HA 0.339 4.511 4.170 0.003 0.000 0.287 5 I C -0.114 175.851 176.117 -0.253 0.000 1.054 5 I CA -0.725 60.475 61.300 -0.167 0.000 1.218 5 I CB -0.453 37.503 38.000 -0.074 0.000 1.398 5 I HN 0.504 nan 8.210 nan 0.000 0.475 6 F N 3.948 123.841 119.950 -0.094 0.000 2.380 6 F HA 0.769 5.297 4.527 0.003 0.000 0.319 6 F C 0.692 176.406 175.800 -0.144 0.000 1.113 6 F CA -0.465 57.466 58.000 -0.115 0.000 1.056 6 F CB 1.395 40.303 39.000 -0.153 0.000 1.289 6 F HN 0.500 nan 8.300 nan 0.000 0.515 7 A N 0.617 123.425 122.820 -0.019 0.000 2.574 7 A HA 0.638 4.960 4.320 0.003 0.000 0.297 7 A C -1.916 175.624 177.584 -0.074 0.000 1.062 7 A CA -0.702 51.157 52.037 -0.296 0.000 0.686 7 A CB 1.504 19.819 19.000 -1.143 0.000 1.285 7 A HN 0.604 nan 8.150 nan 0.000 0.403 8 V N 1.336 121.287 119.914 0.062 0.000 2.483 8 V HA 0.792 4.914 4.120 0.003 0.000 0.295 8 V C 0.380 176.611 176.094 0.228 0.000 1.035 8 V CA 0.269 62.605 62.300 0.060 0.000 0.896 8 V CB 1.287 33.026 31.823 -0.141 0.000 0.986 8 V HN 1.805 nan 8.190 nan 0.000 0.447 9 A N 5.209 128.178 122.820 0.249 0.000 2.311 9 A HA 0.795 5.116 4.320 0.003 0.000 0.334 9 A C 0.214 177.697 177.584 -0.167 0.000 1.139 9 A CA -0.731 51.429 52.037 0.205 0.000 0.830 9 A CB 0.771 19.949 19.000 0.297 0.000 1.234 9 A HN 1.468 nan 8.150 nan 0.000 0.483 10 L N -0.012 121.026 121.223 -0.308 0.000 3.739 10 L HA -0.222 4.119 4.340 0.003 0.000 0.442 10 L C 0.677 177.394 176.870 -0.255 0.000 1.241 10 L CA 0.645 55.237 54.840 -0.413 0.000 0.819 10 L CB -1.457 40.216 42.059 -0.644 0.000 1.679 10 L HN 0.863 nan 8.230 nan 0.000 0.889 11 N N -0.876 117.737 118.700 -0.146 0.000 2.184 11 N HA 0.036 4.778 4.740 0.003 0.000 0.206 11 N C 0.074 175.560 175.510 -0.041 0.000 1.151 11 N CA 0.033 53.022 53.050 -0.101 0.000 0.878 11 N CB 0.442 38.894 38.487 -0.059 0.000 1.014 11 N HN 0.484 nan 8.380 nan 0.000 0.512 12 H N 0.284 119.264 119.070 -0.151 0.000 2.505 12 H HA 0.309 4.867 4.556 0.003 0.000 0.338 12 H C 0.518 175.778 175.328 -0.112 0.000 1.057 12 H CA -0.317 55.646 56.048 -0.141 0.000 1.202 12 H CB 1.246 30.854 29.762 -0.258 0.000 1.466 12 H HN -0.046 nan 8.280 nan 0.000 0.499 13 R N 1.461 121.758 120.500 -0.339 0.000 2.159 13 R HA -0.150 4.192 4.340 0.003 0.000 0.237 13 R C 2.255 178.521 176.300 -0.057 0.000 1.131 13 R CA 1.716 57.711 56.100 -0.176 0.000 0.982 13 R CB 0.219 30.408 30.300 -0.184 0.000 0.868 13 R HN 0.629 nan 8.270 nan 0.000 0.453 14 S N -0.227 115.518 115.700 0.075 0.000 2.399 14 S HA -0.250 4.222 4.470 0.003 0.000 0.231 14 S C 1.995 176.650 174.600 0.090 0.000 1.022 14 S CA 1.184 59.465 58.200 0.135 0.000 0.983 14 S CB -0.122 63.215 63.200 0.228 0.000 0.803 14 S HN 0.400 nan 8.310 nan 0.000 0.480 15 Q N 0.691 120.554 119.800 0.105 0.000 2.123 15 Q HA 0.162 4.503 4.340 0.003 0.000 0.196 15 Q C 2.203 178.236 176.000 0.055 0.000 0.958 15 Q CA 0.843 56.696 55.803 0.084 0.000 0.841 15 Q CB -0.250 28.487 28.738 -0.002 0.000 0.915 15 Q HN 0.592 nan 8.270 nan 0.000 0.455 16 L N 0.971 122.180 121.223 -0.022 0.000 2.013 16 L HA -0.268 4.074 4.340 0.003 0.000 0.212 16 L C 1.992 178.835 176.870 -0.045 0.000 1.073 16 L CA 1.478 56.296 54.840 -0.037 0.000 0.753 16 L CB -0.517 41.512 42.059 -0.050 0.000 0.890 16 L HN 0.286 nan 8.230 nan 0.000 0.432 17 D N 0.119 120.498 120.400 -0.035 0.000 2.104 17 D HA -0.199 4.443 4.640 0.003 0.000 0.194 17 D C 2.186 178.437 176.300 -0.081 0.000 0.994 17 D CA 1.676 55.647 54.000 -0.049 0.000 0.830 17 D CB -0.164 40.615 40.800 -0.034 0.000 0.959 17 D HN 0.351 nan 8.370 nan 0.000 0.452 18 A N -0.588 122.194 122.820 -0.065 0.000 2.015 18 A HA -0.115 4.206 4.320 0.003 0.000 0.219 18 A C 1.513 178.904 177.584 -0.322 0.000 1.163 18 A CA 0.752 52.702 52.037 -0.146 0.000 0.646 18 A CB -0.762 18.183 19.000 -0.091 0.000 0.806 18 A HN 0.289 nan 8.150 nan 0.000 0.448 19 W N -0.448 120.593 121.300 -0.432 0.000 3.220 19 W HA 0.248 4.909 4.660 0.002 0.000 0.328 19 W C 2.044 178.012 176.519 -0.918 0.000 1.205 19 W CA -0.068 56.783 57.345 -0.823 0.000 1.773 19 W CB 0.095 28.733 29.460 -1.370 0.000 1.086 19 W HN 0.399 nan 8.180 nan 0.000 0.622 20 Q N 0.852 120.463 119.800 -0.315 0.000 2.045 20 Q HA -0.303 4.039 4.340 0.003 0.000 0.206 20 Q C 2.038 177.981 176.000 -0.095 0.000 0.991 20 Q CA 2.234 57.947 55.803 -0.149 0.000 0.851 20 Q CB -0.123 28.567 28.738 -0.081 0.000 0.911 20 Q HN 0.433 nan 8.270 nan 0.000 0.418 21 E N -0.577 119.547 120.200 -0.127 0.000 2.051 21 E HA -0.198 4.154 4.350 0.003 0.000 0.192 21 E C 1.792 178.383 176.600 -0.016 0.000 0.991 21 E CA 1.014 57.374 56.400 -0.067 0.000 0.799 21 E CB -0.116 29.525 29.700 -0.098 0.000 0.748 21 E HN 0.390 nan 8.360 nan 0.000 0.449 22 A N 0.374 123.144 122.820 -0.084 0.000 1.972 22 A HA -0.120 4.202 4.320 0.003 0.000 0.219 22 A C 1.648 179.453 177.584 0.369 0.000 1.169 22 A CA 0.872 52.959 52.037 0.084 0.000 0.635 22 A CB -0.583 18.407 19.000 -0.016 0.000 0.810 22 A HN 0.346 nan 8.150 nan 0.000 0.446 23 F N 0.049 120.091 119.950 0.153 0.000 2.771 23 F HA 0.029 4.558 4.527 0.003 0.000 0.299 23 F C 2.038 177.954 175.800 0.193 0.000 1.177 23 F CA 0.404 58.511 58.000 0.179 0.000 1.450 23 F CB -0.298 38.771 39.000 0.115 0.000 1.114 23 F HN 0.291 nan 8.300 nan 0.000 0.587 24 Q N -0.302 119.684 119.800 0.311 0.000 2.402 24 Q HA 0.102 4.444 4.340 0.003 0.000 0.206 24 Q C 0.613 176.711 176.000 0.163 0.000 0.919 24 Q CA 0.383 56.303 55.803 0.194 0.000 0.923 24 Q CB 0.372 29.182 28.738 0.121 0.000 1.048 24 Q HN 0.456 nan 8.270 nan 0.000 0.515 25 Q N -0.355 119.566 119.800 0.201 0.000 2.286 25 Q HA 0.401 4.743 4.340 0.003 0.000 0.250 25 Q C -0.370 175.699 176.000 0.115 0.000 1.021 25 Q CA -0.591 55.292 55.803 0.134 0.000 0.930 25 Q CB 1.240 30.049 28.738 0.118 0.000 1.266 25 Q HN -0.101 nan 8.270 nan 0.000 0.491 26 S N 2.168 117.873 115.700 0.007 0.000 2.572 26 S HA 0.060 4.532 4.470 0.003 0.000 0.279 26 S C -1.595 172.883 174.600 -0.204 0.000 1.341 26 S CA -0.786 57.337 58.200 -0.127 0.000 1.043 26 S CB 0.375 63.494 63.200 -0.134 0.000 0.887 26 S HN 0.495 nan 8.310 nan 0.000 0.516 27 P HA 0.073 nan 4.420 nan 0.000 0.255 27 P C 0.237 177.106 177.300 -0.719 0.000 1.248 27 P CA 0.512 63.148 63.100 -0.773 0.000 0.807 27 P CB 0.047 30.903 31.700 -1.405 0.000 1.150 28 Y N 1.640 121.826 120.300 -0.189 0.000 2.184 28 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 28 Y C 2.121 177.961 175.900 -0.099 0.000 1.129 28 Y CA 0.993 58.975 58.100 -0.196 0.000 1.144 28 Y CB -0.318 38.152 38.460 0.016 0.000 0.995 28 Y HN -0.175 nan 8.280 nan 0.000 0.513 29 K N -1.205 119.266 120.400 0.117 0.000 8.679 29 K HA -0.262 4.060 4.320 0.003 0.000 0.496 29 K C 0.331 177.013 176.600 0.136 0.000 0.364 29 K CA 1.306 57.644 56.287 0.084 0.000 1.960 29 K CB -1.874 30.639 32.500 0.022 0.000 0.676 29 K HN 0.291 nan 8.250 nan 0.000 0.974 30 A N 2.247 125.158 122.820 0.152 0.000 2.413 30 A HA 0.689 5.011 4.320 0.003 0.000 0.307 30 A C -2.693 175.021 177.584 0.217 0.000 1.087 30 A CA -1.372 50.761 52.037 0.160 0.000 0.750 30 A CB 1.740 20.802 19.000 0.104 0.000 1.296 30 A HN -0.001 nan 8.150 nan 0.000 0.423 31 P HA 0.297 nan 4.420 nan 0.000 0.271 31 P C -2.641 174.552 177.300 -0.179 0.000 1.244 31 P CA -0.984 62.123 63.100 0.012 0.000 0.793 31 P CB -0.576 31.170 31.700 0.078 0.000 0.984 32 P HA 0.018 nan 4.420 nan 0.000 0.267 32 P C 0.621 177.742 177.300 -0.299 0.000 1.209 32 P CA 0.183 62.870 63.100 -0.688 0.000 0.763 32 P CB 0.350 31.412 31.700 -1.064 0.000 0.816 33 K N 1.899 122.205 120.400 -0.157 0.000 1.992 33 K HA 0.015 4.336 4.320 0.003 0.000 0.210 33 K C 1.021 177.540 176.600 -0.136 0.000 1.036 33 K CA 1.085 57.309 56.287 -0.105 0.000 0.946 33 K CB -1.463 31.010 32.500 -0.045 0.000 0.742 33 K HN 0.510 nan 8.250 nan 0.000 0.442 34 T N -0.387 114.093 114.554 -0.123 0.000 2.770 34 T HA 0.511 4.863 4.350 0.003 0.000 0.281 34 T C 0.362 174.934 174.700 -0.214 0.000 0.981 34 T CA -0.640 61.388 62.100 -0.120 0.000 0.955 34 T CB 0.831 69.662 68.868 -0.061 0.000 1.060 34 T HN 0.375 nan 8.240 nan 0.000 0.531 35 A N 0.493 123.167 122.820 -0.243 0.000 2.462 35 A HA 0.522 4.844 4.320 0.003 0.000 0.243 35 A C 0.111 177.297 177.584 -0.664 0.000 1.076 35 A CA -0.695 51.007 52.037 -0.558 0.000 0.773 35 A CB -0.179 18.300 19.000 -0.868 0.000 1.010 35 A HN 0.793 nan 8.150 nan 0.000 0.493 36 V N 2.909 122.442 119.914 -0.635 0.000 2.348 36 V HA 0.225 4.347 4.120 0.003 0.000 0.270 36 V C -0.601 175.355 176.094 -0.231 0.000 1.037 36 V CA -0.128 61.971 62.300 -0.335 0.000 0.872 36 V CB -0.179 31.465 31.823 -0.300 0.000 1.002 36 V HN 0.847 nan 8.190 nan 0.000 0.464 37 W N 5.710 127.192 121.300 0.303 0.000 2.496 37 W HA 0.736 5.398 4.660 0.003 0.000 0.327 37 W C -0.162 176.680 176.519 0.537 0.000 1.086 37 W CA -0.707 56.844 57.345 0.343 0.000 1.222 37 W CB 1.347 30.983 29.460 0.293 0.000 1.304 37 W HN 0.589 nan 8.180 nan 0.000 0.547 38 F N 0.228 120.507 119.950 0.549 0.000 2.664 38 F HA 0.880 5.409 4.527 0.003 0.000 0.329 38 F C -1.281 174.687 175.800 0.280 0.000 1.090 38 F CA -2.281 55.928 58.000 0.349 0.000 0.978 38 F CB 0.922 40.048 39.000 0.209 0.000 1.378 38 F HN 0.142 nan 8.300 nan 0.000 0.495 39 I N 1.863 122.584 120.570 0.252 0.000 2.545 39 I HA 0.350 4.522 4.170 0.003 0.000 0.292 39 I C -0.906 175.259 176.117 0.081 0.000 1.040 39 I CA -1.075 60.230 61.300 0.009 0.000 1.068 39 I CB 2.180 40.128 38.000 -0.087 0.000 1.251 39 I HN 0.414 nan 8.210 nan 0.000 0.424 40 K N 6.923 127.315 120.400 -0.014 0.000 2.299 40 K HA 0.410 4.732 4.320 0.003 0.000 0.268 40 K C -2.507 174.069 176.600 -0.041 0.000 1.075 40 K CA -1.688 54.630 56.287 0.053 0.000 0.936 40 K CB 1.202 33.754 32.500 0.088 0.000 1.228 40 K HN 0.246 nan 8.250 nan 0.000 0.454 41 P HA 0.150 nan 4.420 nan 0.000 0.277 41 P C 0.557 177.792 177.300 -0.108 0.000 1.271 41 P CA -0.424 62.586 63.100 -0.151 0.000 0.795 41 P CB 0.793 32.372 31.700 -0.203 0.000 1.101 42 R N 1.617 122.001 120.500 -0.194 0.000 2.127 42 R HA -0.184 4.157 4.340 0.003 0.000 0.238 42 R C 1.496 177.827 176.300 0.052 0.000 1.134 42 R CA 1.978 57.965 56.100 -0.189 0.000 0.975 42 R CB -1.329 28.621 30.300 -0.582 0.000 0.865 42 R HN 0.437 nan 8.270 nan 0.000 0.447 43 N N 1.571 120.305 118.700 0.057 0.000 2.364 43 N HA -0.168 4.574 4.740 0.003 0.000 0.183 43 N C 1.463 177.058 175.510 0.142 0.000 1.022 43 N CA 1.884 55.039 53.050 0.175 0.000 0.883 43 N CB -0.442 38.108 38.487 0.105 0.000 0.965 43 N HN 0.551 nan 8.380 nan 0.000 0.438 44 T N -2.129 112.493 114.554 0.113 0.000 3.054 44 T HA 0.144 4.496 4.350 0.003 0.000 0.259 44 T C 0.865 175.657 174.700 0.153 0.000 1.092 44 T CA -0.146 62.041 62.100 0.144 0.000 1.121 44 T CB -0.378 68.583 68.868 0.156 0.000 0.912 44 T HN -0.046 nan 8.240 nan 0.000 0.489 45 V N 4.262 124.259 119.914 0.139 0.000 2.427 45 V HA 0.509 4.630 4.120 0.003 0.000 0.268 45 V C 0.278 176.451 176.094 0.130 0.000 1.046 45 V CA -0.850 61.526 62.300 0.125 0.000 0.970 45 V CB -0.019 31.867 31.823 0.105 0.000 1.001 45 V HN 0.602 nan 8.190 nan 0.000 0.476 46 I N 1.983 122.619 120.570 0.110 0.000 3.074 46 I HA 1.004 5.175 4.170 0.003 0.000 0.310 46 I C 0.335 176.499 176.117 0.079 0.000 1.153 46 I CA -0.813 60.542 61.300 0.091 0.000 0.993 46 I CB 2.302 40.356 38.000 0.090 0.000 1.237 46 I HN 0.551 nan 8.210 nan 0.000 0.443 47 G N 0.584 109.424 108.800 0.066 0.000 2.568 47 G HA2 0.446 4.408 3.960 0.003 0.000 0.293 47 G HA3 0.446 4.408 3.960 0.003 0.000 0.293 47 G C -0.682 174.252 174.900 0.057 0.000 1.347 47 G CA -0.656 44.480 45.100 0.060 0.000 1.039 47 G HN 0.957 nan 8.290 nan 0.000 0.523 48 C N -0.922 118.410 119.300 0.054 0.000 2.652 48 C HA 0.544 5.006 4.460 0.003 0.000 0.412 48 C C 1.967 176.984 174.990 0.044 0.000 1.294 48 C CA 1.257 60.306 59.018 0.050 0.000 2.127 48 C CB -0.261 27.510 27.740 0.052 0.000 2.691 48 C HN 2.163 nan 8.230 nan 0.000 0.615 49 G N 3.625 112.450 108.800 0.042 0.000 2.245 49 G HA2 -0.209 3.752 3.960 0.003 0.000 0.264 49 G HA3 -0.209 3.752 3.960 0.003 0.000 0.264 49 G C 0.001 174.924 174.900 0.038 0.000 0.985 49 G CA 0.652 45.774 45.100 0.037 0.000 0.625 49 G HN 0.920 nan 8.290 nan 0.000 0.536 50 E N 1.993 122.219 120.200 0.044 0.000 2.343 50 E HA 0.408 4.760 4.350 0.003 0.000 0.269 50 E C -2.229 174.406 176.600 0.057 0.000 1.047 50 E CA -1.676 54.752 56.400 0.046 0.000 0.874 50 E CB 1.183 30.912 29.700 0.048 0.000 1.033 50 E HN 0.228 nan 8.360 nan 0.000 0.409 51 P HA 0.131 nan 4.420 nan 0.000 0.279 51 P C -0.471 176.890 177.300 0.102 0.000 1.239 51 P CA -0.014 63.131 63.100 0.075 0.000 0.789 51 P CB 0.578 32.319 31.700 0.070 0.000 0.933 52 I N 4.670 125.312 120.570 0.119 0.000 2.347 52 I HA 0.154 4.326 4.170 0.003 0.000 0.294 52 I C -1.999 174.246 176.117 0.215 0.000 1.090 52 I CA -2.216 59.185 61.300 0.168 0.000 1.314 52 I CB 0.404 38.478 38.000 0.123 0.000 1.423 52 I HN 0.079 nan 8.210 nan 0.000 0.503 53 P HA 0.017 nan 4.420 nan 0.000 0.271 53 P C -0.649 176.825 177.300 0.289 0.000 1.233 53 P CA -0.025 63.201 63.100 0.209 0.000 0.764 53 P CB 0.222 32.000 31.700 0.131 0.000 0.825 54 F N 7.011 127.042 119.950 0.136 0.000 2.424 54 F HA 0.385 4.913 4.527 0.002 0.000 0.356 54 F C -2.040 173.828 175.800 0.114 0.000 1.110 54 F CA -2.689 55.401 58.000 0.150 0.000 1.161 54 F CB 0.964 40.019 39.000 0.092 0.000 1.115 54 F HN 0.218 nan 8.300 nan 0.000 0.507 55 P HA 0.063 nan 4.420 nan 0.000 0.281 55 P C -1.399 175.884 177.300 -0.029 0.000 1.286 55 P CA -0.398 62.642 63.100 -0.100 0.000 0.772 55 P CB 0.924 32.526 31.700 -0.164 0.000 0.862 56 Q N 2.270 122.152 119.800 0.136 0.000 2.349 56 Q HA 0.249 4.591 4.340 0.003 0.000 0.287 56 Q C 0.755 176.822 176.000 0.112 0.000 1.044 56 Q CA 0.339 56.261 55.803 0.198 0.000 0.918 56 Q CB -0.359 28.462 28.738 0.140 0.000 1.242 56 Q HN 0.774 nan 8.270 nan 0.000 0.405 57 G N 1.209 110.100 108.800 0.152 0.000 2.179 57 G HA2 -0.237 3.725 3.960 0.003 0.000 0.260 57 G HA3 -0.237 3.725 3.960 0.003 0.000 0.260 57 G C -0.272 174.664 174.900 0.060 0.000 0.977 57 G CA 0.342 45.496 45.100 0.089 0.000 0.641 57 G HN 0.639 nan 8.290 nan 0.000 0.533 58 E N -0.096 120.132 120.200 0.046 0.000 2.263 58 E HA 0.656 5.008 4.350 0.003 0.000 0.264 58 E C -0.090 176.523 176.600 0.021 0.000 0.923 58 E CA -1.002 55.379 56.400 -0.032 0.000 0.802 58 E CB 1.093 30.703 29.700 -0.149 0.000 1.228 58 E HN 0.252 nan 8.360 nan 0.000 0.417 59 K N 1.603 122.014 120.400 0.019 0.000 2.211 59 K HA 0.460 4.781 4.320 0.003 0.000 0.275 59 K C -1.212 175.392 176.600 0.007 0.000 1.024 59 K CA -0.523 55.802 56.287 0.064 0.000 0.887 59 K CB 0.728 33.262 32.500 0.057 0.000 1.084 59 K HN 0.220 nan 8.250 nan 0.000 0.463 60 V N 6.161 126.098 119.914 0.038 0.000 2.495 60 V HA 0.429 4.550 4.120 0.003 0.000 0.298 60 V C -0.401 175.699 176.094 0.011 0.000 1.031 60 V CA -0.933 61.346 62.300 -0.035 0.000 0.871 60 V CB 1.488 33.222 31.823 -0.147 0.000 0.988 60 V HN 0.686 nan 8.190 nan 0.000 0.432 61 L N 2.946 124.137 121.223 -0.054 0.000 2.346 61 L HA 0.562 4.904 4.340 0.003 0.000 0.276 61 L C 0.424 177.250 176.870 -0.073 0.000 1.006 61 L CA -0.335 54.485 54.840 -0.034 0.000 0.817 61 L CB 2.004 44.051 42.059 -0.019 0.000 1.272 61 L HN 0.670 nan 8.230 nan 0.000 0.421 62 S N 1.137 116.818 115.700 -0.032 0.000 2.585 62 S HA 0.491 4.963 4.470 0.003 0.000 0.273 62 S C 0.499 175.099 174.600 0.001 0.000 1.339 62 S CA 0.053 58.239 58.200 -0.023 0.000 1.028 62 S CB 0.839 64.048 63.200 0.016 0.000 0.906 62 S HN 0.831 nan 8.310 nan 0.000 0.528 63 G N 2.087 110.902 108.800 0.025 0.000 4.849 63 G HA2 0.567 4.529 3.960 0.003 0.000 0.247 63 G HA3 0.567 4.529 3.960 0.003 0.000 0.247 63 G C -0.057 174.927 174.900 0.140 0.000 1.128 63 G CA 0.037 45.177 45.100 0.067 0.000 0.864 63 G HN 1.024 nan 8.290 nan 0.000 0.567 64 A N 0.625 123.546 122.820 0.169 0.000 2.587 64 A HA 0.573 4.895 4.320 0.003 0.000 0.235 64 A C 0.724 178.520 177.584 0.352 0.000 1.044 64 A CA 1.403 53.559 52.037 0.199 0.000 0.754 64 A CB 0.455 19.561 19.000 0.177 0.000 0.968 64 A HN 0.970 nan 8.150 nan 0.000 0.509 65 T N 0.333 115.024 114.554 0.229 0.000 2.649 65 T HA 0.499 4.851 4.350 0.003 0.000 0.305 65 T C -1.345 173.386 174.700 0.051 0.000 1.409 65 T CA 0.325 62.606 62.100 0.301 0.000 1.021 65 T CB 0.647 69.748 68.868 0.388 0.000 1.726 65 T HN 1.781 nan 8.240 nan 0.000 0.475 66 V N 0.620 120.574 119.914 0.066 0.000 2.925 66 V HA 0.944 5.065 4.120 0.003 0.000 0.311 66 V C -1.057 175.120 176.094 0.138 0.000 1.104 66 V CA -0.035 62.264 62.300 -0.002 0.000 0.954 66 V CB 1.547 33.292 31.823 -0.129 0.000 1.022 66 V HN 1.358 nan 8.190 nan 0.000 0.427 67 A N 5.303 128.222 122.820 0.166 0.000 2.365 67 A HA 0.850 5.171 4.320 0.003 0.000 0.318 67 A C -0.814 176.899 177.584 0.216 0.000 1.091 67 A CA -0.679 51.467 52.037 0.182 0.000 0.763 67 A CB 1.416 20.489 19.000 0.123 0.000 1.248 67 A HN 1.666 nan 8.150 nan 0.000 0.442 68 L N 1.074 122.381 121.223 0.140 0.000 2.371 68 L HA 0.680 5.021 4.340 0.003 0.000 0.272 68 L C -0.614 176.186 176.870 -0.118 0.000 1.124 68 L CA -0.049 54.704 54.840 -0.146 0.000 0.816 68 L CB 0.133 42.128 42.059 -0.107 0.000 1.129 68 L HN 0.416 nan 8.230 nan 0.000 0.448 69 I N 3.805 124.247 120.570 -0.213 0.000 2.378 69 I HA 0.346 4.517 4.170 0.003 0.000 0.291 69 I C -0.040 176.017 176.117 -0.100 0.000 0.992 69 I CA -0.665 60.577 61.300 -0.097 0.000 1.154 69 I CB 1.583 39.547 38.000 -0.060 0.000 1.315 69 I HN 0.435 nan 8.210 nan 0.000 0.448 70 V N 5.781 125.669 119.914 -0.042 0.000 2.614 70 V HA 0.342 4.464 4.120 0.003 0.000 0.291 70 V C 1.267 177.358 176.094 -0.005 0.000 1.049 70 V CA 0.221 62.512 62.300 -0.016 0.000 1.038 70 V CB 1.208 33.029 31.823 -0.002 0.000 0.980 70 V HN 1.038 nan 8.190 nan 0.000 0.481 71 G N 4.362 113.164 108.800 0.004 0.000 2.784 71 G HA2 0.204 4.165 3.960 0.003 0.000 0.208 71 G HA3 0.204 4.165 3.960 0.003 0.000 0.208 71 G C 0.326 175.228 174.900 0.003 0.000 1.120 71 G CA 0.104 45.199 45.100 -0.007 0.000 0.774 71 G HN 0.704 nan 8.290 nan 0.000 0.528 72 K N -0.632 119.795 120.400 0.045 0.000 2.556 72 K HA 0.506 4.828 4.320 0.003 0.000 0.274 72 K C -1.118 175.584 176.600 0.169 0.000 0.966 72 K CA -0.727 55.599 56.287 0.065 0.000 0.865 72 K CB 0.758 33.250 32.500 -0.013 0.000 1.444 72 K HN -0.153 nan 8.250 nan 0.000 0.433 73 T N 1.184 115.808 114.554 0.117 0.000 2.849 73 T HA 0.192 4.544 4.350 0.003 0.000 0.289 73 T C -0.173 174.592 174.700 0.109 0.000 1.010 73 T CA 0.466 62.616 62.100 0.083 0.000 1.161 73 T CB 0.068 68.967 68.868 0.052 0.000 0.989 73 T HN 0.600 nan 8.240 nan 0.000 0.523 74 A N 3.849 126.653 122.820 -0.027 0.000 2.285 74 A HA 0.623 4.945 4.320 0.003 0.000 0.310 74 A C 0.192 177.636 177.584 -0.234 0.000 1.266 74 A CA -0.686 51.221 52.037 -0.217 0.000 0.832 74 A CB 0.912 19.762 19.000 -0.249 0.000 1.163 74 A HN 0.700 nan 8.150 nan 0.000 0.499 75 T N 2.683 117.087 114.554 -0.250 0.000 2.965 75 T HA 0.380 4.732 4.350 0.003 0.000 0.306 75 T C -0.420 174.159 174.700 -0.202 0.000 0.991 75 T CA -0.599 61.387 62.100 -0.190 0.000 1.001 75 T CB 0.676 69.481 68.868 -0.104 0.000 0.984 75 T HN 0.696 nan 8.240 nan 0.000 0.446 76 K N 1.411 121.689 120.400 -0.203 0.000 3.257 76 K HA -0.125 4.197 4.320 0.003 0.000 0.270 76 K C -0.114 176.367 176.600 -0.197 0.000 0.984 76 K CA -0.036 56.153 56.287 -0.164 0.000 0.739 76 K CB -1.528 30.916 32.500 -0.094 0.000 1.351 76 K HN 0.457 nan 8.250 nan 0.000 0.463 77 V N 1.498 121.228 119.914 -0.307 0.000 2.572 77 V HA 0.020 4.141 4.120 0.003 0.000 0.291 77 V C 1.226 177.216 176.094 -0.174 0.000 1.039 77 V CA 0.046 62.127 62.300 -0.365 0.000 1.055 77 V CB 0.702 32.176 31.823 -0.581 0.000 0.969 77 V HN 0.277 nan 8.190 nan 0.000 0.482 78 R N 3.561 124.006 120.500 -0.093 0.000 2.539 78 R HA 0.182 4.523 4.340 0.003 0.000 0.275 78 R C 1.168 177.460 176.300 -0.014 0.000 1.077 78 R CA -0.427 55.652 56.100 -0.034 0.000 1.097 78 R CB 0.951 31.252 30.300 0.001 0.000 1.018 78 R HN 0.730 nan 8.270 nan 0.000 0.483 79 E N 2.261 122.459 120.200 -0.004 0.000 2.065 79 E HA -0.288 4.064 4.350 0.003 0.000 0.201 79 E C 1.570 178.192 176.600 0.036 0.000 1.016 79 E CA 1.861 58.270 56.400 0.015 0.000 0.818 79 E CB 0.027 29.736 29.700 0.016 0.000 0.749 79 E HN 0.674 nan 8.360 nan 0.000 0.453 80 E N 0.954 121.175 120.200 0.035 0.000 2.409 80 E HA -0.186 4.165 4.350 0.003 0.000 0.198 80 E C 0.520 177.156 176.600 0.061 0.000 1.024 80 E CA 0.968 57.393 56.400 0.042 0.000 0.861 80 E CB 0.026 29.745 29.700 0.032 0.000 0.788 80 E HN 0.235 nan 8.360 nan 0.000 0.521 81 D N 0.813 121.262 120.400 0.082 0.000 2.369 81 D HA 0.210 4.852 4.640 0.003 0.000 0.211 81 D C 1.552 177.982 176.300 0.217 0.000 1.077 81 D CA 0.603 54.688 54.000 0.142 0.000 0.842 81 D CB 0.552 41.467 40.800 0.191 0.000 0.947 81 D HN 0.252 nan 8.370 nan 0.000 0.509 82 A N 1.624 124.532 122.820 0.146 0.000 1.884 82 A HA -0.230 4.092 4.320 0.003 0.000 0.219 82 A C 2.363 180.059 177.584 0.186 0.000 1.197 82 A CA 2.341 54.469 52.037 0.151 0.000 0.637 82 A CB -0.716 18.340 19.000 0.094 0.000 0.827 82 A HN 0.270 nan 8.150 nan 0.000 0.450 83 A N 0.416 123.314 122.820 0.131 0.000 1.940 83 A HA -0.216 4.106 4.320 0.003 0.000 0.219 83 A C 1.977 179.595 177.584 0.058 0.000 1.176 83 A CA 1.926 54.023 52.037 0.100 0.000 0.631 83 A CB -0.700 18.349 19.000 0.082 0.000 0.814 83 A HN 0.855 nan 8.150 nan 0.000 0.446 84 E N -1.812 118.404 120.200 0.028 0.000 2.347 84 E HA -0.173 4.179 4.350 0.003 0.000 0.196 84 E C 1.084 177.519 176.600 -0.275 0.000 1.008 84 E CA 1.068 57.387 56.400 -0.136 0.000 0.852 84 E CB -0.373 29.200 29.700 -0.213 0.000 0.783 84 E HN 0.756 nan 8.360 nan 0.000 0.505 85 Y N 0.671 120.955 120.300 -0.026 0.000 2.457 85 Y HA 0.342 4.893 4.550 0.003 0.000 0.263 85 Y C 0.592 176.457 175.900 -0.058 0.000 1.164 85 Y CA -0.264 57.812 58.100 -0.040 0.000 1.274 85 Y CB 0.583 39.015 38.460 -0.047 0.000 1.097 85 Y HN -0.043 nan 8.280 nan 0.000 0.523 86 I N 0.350 120.951 120.570 0.052 0.000 2.307 86 I HA 0.233 4.405 4.170 0.003 0.000 0.289 86 I C 1.008 177.079 176.117 -0.076 0.000 1.021 86 I CA -0.424 60.845 61.300 -0.052 0.000 1.224 86 I CB 1.568 39.512 38.000 -0.094 0.000 1.376 86 I HN 0.082 nan 8.210 nan 0.000 0.470 87 A N 5.034 127.802 122.820 -0.086 0.000 2.015 87 A HA 0.386 4.708 4.320 0.003 0.000 0.219 87 A C 1.180 178.722 177.584 -0.069 0.000 1.163 87 A CA 1.306 53.305 52.037 -0.063 0.000 0.646 87 A CB -0.236 18.738 19.000 -0.043 0.000 0.806 87 A HN 0.952 nan 8.150 nan 0.000 0.448 88 G N -3.111 105.587 108.800 -0.171 0.000 2.356 88 G HA2 0.382 4.344 3.960 0.003 0.000 0.266 88 G HA3 0.382 4.344 3.960 0.003 0.000 0.266 88 G C -1.410 173.258 174.900 -0.386 0.000 1.312 88 G CA -0.553 44.468 45.100 -0.131 0.000 0.922 88 G HN 0.284 nan 8.290 nan 0.000 0.480 89 Y N -0.266 120.118 120.300 0.140 0.000 2.553 89 Y HA 0.766 5.318 4.550 0.003 0.000 0.347 89 Y C 0.419 176.522 175.900 0.337 0.000 1.019 89 Y CA -0.107 58.137 58.100 0.240 0.000 1.032 89 Y CB 2.588 41.252 38.460 0.340 0.000 1.284 89 Y HN 1.110 nan 8.280 nan 0.000 0.466 90 A N 2.555 125.607 122.820 0.387 0.000 2.449 90 A HA 0.770 5.091 4.320 0.003 0.000 0.302 90 A C -1.363 176.269 177.584 0.080 0.000 1.048 90 A CA -0.790 51.413 52.037 0.277 0.000 0.708 90 A CB 1.042 20.143 19.000 0.169 0.000 1.274 90 A HN 0.759 nan 8.150 nan 0.000 0.410 91 L N 0.979 122.168 121.223 -0.057 0.000 2.452 91 L HA 0.555 4.897 4.340 0.003 0.000 0.267 91 L C 0.715 177.574 176.870 -0.017 0.000 1.188 91 L CA 0.185 54.919 54.840 -0.177 0.000 0.821 91 L CB 0.983 42.922 42.059 -0.200 0.000 1.102 91 L HN 0.932 nan 8.230 nan 0.000 0.470 92 A N 1.922 124.742 122.820 -0.001 0.000 2.602 92 A HA 0.642 4.964 4.320 0.003 0.000 0.290 92 A C -1.445 176.181 177.584 0.070 0.000 1.114 92 A CA -0.611 51.458 52.037 0.054 0.000 0.683 92 A CB 1.790 20.837 19.000 0.078 0.000 1.281 92 A HN 0.591 nan 8.150 nan 0.000 0.416 93 N N 0.859 119.609 118.700 0.083 0.000 2.549 93 N HA 0.268 5.009 4.740 0.003 0.000 0.281 93 N C -1.871 173.694 175.510 0.093 0.000 1.084 93 N CA -0.246 52.853 53.050 0.083 0.000 0.862 93 N CB 1.735 40.255 38.487 0.054 0.000 1.333 93 N HN 0.657 nan 8.380 nan 0.000 0.523 94 D N 3.369 123.845 120.400 0.126 0.000 2.545 94 D HA 0.090 4.732 4.640 0.003 0.000 0.227 94 D C -0.159 176.182 176.300 0.068 0.000 1.150 94 D CA -0.133 53.965 54.000 0.163 0.000 1.046 94 D CB -0.018 40.941 40.800 0.265 0.000 1.098 94 D HN 0.141 nan 8.370 nan 0.000 0.502 95 V N 2.158 122.048 119.914 -0.040 0.000 2.763 95 V HA 0.276 4.398 4.120 0.003 0.000 0.306 95 V C 0.674 176.596 176.094 -0.287 0.000 1.059 95 V CA 0.114 62.229 62.300 -0.309 0.000 1.138 95 V CB 1.050 32.466 31.823 -0.678 0.000 0.940 95 V HN 0.526 nan 8.190 nan 0.000 0.489 96 S N 3.687 119.222 115.700 -0.276 0.000 2.537 96 S HA 0.606 5.078 4.470 0.003 0.000 0.271 96 S C -0.892 173.708 174.600 -0.001 0.000 1.148 96 S CA -0.785 57.403 58.200 -0.020 0.000 0.868 96 S CB 1.069 64.269 63.200 0.001 0.000 1.115 96 S HN 0.548 nan 8.310 nan 0.000 0.461 97 L N 2.623 123.901 121.223 0.092 0.000 2.475 97 L HA 0.419 4.761 4.340 0.003 0.000 0.253 97 L C -2.062 174.804 176.870 -0.006 0.000 1.198 97 L CA -2.137 52.721 54.840 0.030 0.000 0.814 97 L CB -0.010 42.056 42.059 0.013 0.000 1.134 97 L HN 0.470 nan 8.230 nan 0.000 0.478 98 P HA -0.018 nan 4.420 nan 0.000 0.266 98 P C -1.047 176.240 177.300 -0.021 0.000 1.195 98 P CA 0.205 63.307 63.100 0.003 0.000 0.768 98 P CB 0.300 32.011 31.700 0.020 0.000 0.838 99 E N 2.434 122.628 120.200 -0.011 0.000 1.964 99 E HA 0.010 4.361 4.350 0.003 0.000 0.264 99 E C 0.667 177.293 176.600 0.043 0.000 1.120 99 E CA -0.047 56.283 56.400 -0.116 0.000 1.061 99 E CB 0.008 29.648 29.700 -0.101 0.000 1.190 99 E HN 0.448 nan 8.360 nan 0.000 0.459 100 E N 0.403 120.633 120.200 0.051 0.000 2.190 100 E HA -0.020 4.332 4.350 0.003 0.000 0.191 100 E C 0.677 177.488 176.600 0.351 0.000 0.978 100 E CA 0.421 56.942 56.400 0.202 0.000 0.839 100 E CB 0.546 30.313 29.700 0.111 0.000 0.787 100 E HN 0.146 nan 8.360 nan 0.000 0.473 101 S N -1.068 114.719 115.700 0.145 0.000 2.549 101 S HA 0.428 4.899 4.470 0.003 0.000 0.280 101 S C -0.803 173.726 174.600 -0.118 0.000 1.109 101 S CA -0.656 57.695 58.200 0.251 0.000 0.905 101 S CB 0.699 64.055 63.200 0.259 0.000 1.081 101 S HN -0.009 nan 8.310 nan 0.000 0.477 102 F N 2.476 122.543 119.950 0.194 0.000 2.661 102 F HA 0.322 4.851 4.527 0.003 0.000 0.306 102 F C 1.131 177.104 175.800 0.289 0.000 1.094 102 F CA -0.357 57.669 58.000 0.043 0.000 1.254 102 F CB 0.095 38.897 39.000 -0.330 0.000 1.040 102 F HN 0.743 nan 8.300 nan 0.000 0.562 103 Y N 1.017 121.530 120.300 0.355 0.000 2.114 103 Y HA 0.127 4.678 4.550 0.002 0.000 0.284 103 Y C 1.292 177.271 175.900 0.132 0.000 1.119 103 Y CA 1.410 59.564 58.100 0.090 0.000 1.108 103 Y CB 0.047 38.414 38.460 -0.156 0.000 0.995 103 Y HN -0.323 nan 8.280 nan 0.000 0.491 104 R N 1.039 121.517 120.500 -0.037 0.000 2.536 104 R HA 0.310 4.652 4.340 0.003 0.000 0.279 104 R C -2.580 173.758 176.300 0.064 0.000 1.001 104 R CA -2.928 53.107 56.100 -0.108 0.000 1.027 104 R CB -0.240 30.020 30.300 -0.066 0.000 1.096 104 R HN 0.078 nan 8.270 nan 0.000 0.502 105 P HA 0.000 nan 4.420 nan 0.000 0.265 105 P C -0.718 176.422 177.300 -0.267 0.000 1.187 105 P CA 0.249 63.229 63.100 -0.200 0.000 0.766 105 P CB 0.528 32.211 31.700 -0.029 0.000 0.820 106 A N 4.111 126.588 122.820 -0.572 0.000 3.157 106 A HA 0.172 4.493 4.320 0.003 0.000 0.276 106 A C 1.253 178.681 177.584 -0.260 0.000 1.524 106 A CA -0.253 51.557 52.037 -0.378 0.000 1.236 106 A CB -1.087 17.648 19.000 -0.441 0.000 1.173 106 A HN 0.373 nan 8.150 nan 0.000 0.595 107 I N 0.395 120.874 120.570 -0.152 0.000 2.162 107 I HA -0.161 4.011 4.170 0.003 0.000 0.238 107 I C 2.145 178.180 176.117 -0.135 0.000 1.076 107 I CA 1.454 62.732 61.300 -0.037 0.000 1.353 107 I CB -1.148 36.926 38.000 0.124 0.000 1.063 107 I HN 0.506 nan 8.210 nan 0.000 0.408 108 K N 1.010 121.142 120.400 -0.447 0.000 2.152 108 K HA -0.123 4.198 4.320 0.003 0.000 0.206 108 K C 2.154 178.558 176.600 -0.327 0.000 1.048 108 K CA 1.509 57.362 56.287 -0.723 0.000 0.933 108 K CB -0.171 31.835 32.500 -0.824 0.000 0.721 108 K HN 0.326 nan 8.250 nan 0.000 0.447 109 A N 1.382 124.081 122.820 -0.203 0.000 1.929 109 A HA -0.117 4.204 4.320 0.003 0.000 0.216 109 A C 1.699 179.317 177.584 0.056 0.000 1.176 109 A CA 1.350 53.337 52.037 -0.084 0.000 0.628 109 A CB 0.036 18.965 19.000 -0.119 0.000 0.816 109 A HN 0.159 nan 8.150 nan 0.000 0.444 110 K N -2.317 118.098 120.400 0.026 0.000 2.412 110 K HA 0.181 4.503 4.320 0.003 0.000 0.202 110 K C 0.328 177.047 176.600 0.198 0.000 1.102 110 K CA 0.210 56.591 56.287 0.157 0.000 1.027 110 K CB 0.601 33.106 32.500 0.009 0.000 0.931 110 K HN 0.400 nan 8.250 nan 0.000 0.557 111 C N 1.708 121.060 119.300 0.087 0.000 2.884 111 C HA 0.299 4.761 4.460 0.003 0.000 0.287 111 C C 0.659 175.650 174.990 0.002 0.000 1.310 111 C CA -0.686 58.391 59.018 0.098 0.000 1.725 111 C CB -0.962 26.874 27.740 0.160 0.000 2.060 111 C HN 0.257 nan 8.230 nan 0.000 0.618 112 R N 1.878 122.216 120.500 -0.269 0.000 2.641 112 R HA 0.182 4.523 4.340 0.003 0.000 0.269 112 R C -0.416 175.670 176.300 -0.357 0.000 1.074 112 R CA -0.127 55.651 56.100 -0.537 0.000 1.133 112 R CB 0.379 29.895 30.300 -1.307 0.000 1.029 112 R HN 0.309 nan 8.270 nan 0.000 0.488 113 D N 0.471 120.746 120.400 -0.208 0.000 2.472 113 D HA 0.062 4.704 4.640 0.003 0.000 0.237 113 D C 1.248 177.607 176.300 0.099 0.000 1.141 113 D CA 1.286 55.269 54.000 -0.029 0.000 0.875 113 D CB 0.561 41.356 40.800 -0.009 0.000 1.192 113 D HN 0.758 nan 8.370 nan 0.000 0.450 114 G N 1.377 110.278 108.800 0.169 0.000 2.166 114 G HA2 -0.329 3.633 3.960 0.003 0.000 0.260 114 G HA3 -0.329 3.633 3.960 0.003 0.000 0.260 114 G C 0.612 175.733 174.900 0.369 0.000 0.986 114 G CA -0.203 45.035 45.100 0.230 0.000 0.683 114 G HN 0.412 nan 8.290 nan 0.000 0.527 115 F N -0.248 119.743 119.950 0.068 0.000 2.731 115 F HA 0.430 4.958 4.527 0.002 0.000 0.304 115 F C 1.559 177.412 175.800 0.087 0.000 1.133 115 F CA -0.642 57.400 58.000 0.069 0.000 1.380 115 F CB 0.217 39.253 39.000 0.060 0.000 1.079 115 F HN 0.267 nan 8.300 nan 0.000 0.550 116 C N 2.179 121.611 119.300 0.220 0.000 3.517 116 C HA 0.417 4.879 4.460 0.003 0.000 0.202 116 C C -2.527 172.534 174.990 0.119 0.000 1.370 116 C CA -2.071 57.040 59.018 0.154 0.000 1.308 116 C CB -0.982 26.848 27.740 0.151 0.000 1.840 116 C HN -0.055 nan 8.230 nan 0.000 0.525 117 P HA 0.237 nan 4.420 nan 0.000 0.262 117 P C -0.496 176.851 177.300 0.079 0.000 1.182 117 P CA 0.747 63.897 63.100 0.084 0.000 0.761 117 P CB 0.428 32.170 31.700 0.069 0.000 0.795 118 I N 1.828 122.443 120.570 0.076 0.000 2.656 118 I HA 0.613 4.785 4.170 0.003 0.000 0.292 118 I C 0.296 176.457 176.117 0.074 0.000 1.144 118 I CA -0.567 60.777 61.300 0.073 0.000 1.038 118 I CB 2.040 40.085 38.000 0.075 0.000 1.244 118 I HN 0.433 nan 8.210 nan 0.000 0.420 119 G N 4.384 113.231 108.800 0.078 0.000 2.641 119 G HA2 0.255 4.217 3.960 0.003 0.000 0.239 119 G HA3 0.255 4.217 3.960 0.003 0.000 0.239 119 G C -0.703 174.260 174.900 0.105 0.000 1.402 119 G CA -0.493 44.661 45.100 0.089 0.000 1.046 119 G HN 0.699 nan 8.290 nan 0.000 0.565 120 E N -0.289 119.986 120.200 0.126 0.000 2.344 120 E HA 0.236 4.588 4.350 0.003 0.000 0.270 120 E C -0.369 176.327 176.600 0.160 0.000 1.021 120 E CA -0.221 56.254 56.400 0.124 0.000 0.887 120 E CB 0.300 30.071 29.700 0.118 0.000 0.997 120 E HN 0.183 nan 8.360 nan 0.000 0.429 121 T N 4.106 118.730 114.554 0.116 0.000 2.769 121 T HA 0.162 4.513 4.350 0.003 0.000 0.293 121 T C -0.339 174.417 174.700 0.093 0.000 0.931 121 T CA -0.434 61.734 62.100 0.113 0.000 1.139 121 T CB 0.452 69.357 68.868 0.063 0.000 0.881 121 T HN 0.229 nan 8.240 nan 0.000 0.532 122 V N 2.971 122.951 119.914 0.111 0.000 2.435 122 V HA 0.524 4.645 4.120 0.003 0.000 0.290 122 V C 0.740 176.849 176.094 0.025 0.000 1.030 122 V CA -1.079 61.223 62.300 0.004 0.000 0.881 122 V CB 1.490 33.198 31.823 -0.191 0.000 0.983 122 V HN 0.990 nan 8.190 nan 0.000 0.445 123 A N 6.320 129.140 122.820 -0.000 0.000 2.958 123 A HA 0.438 4.759 4.320 0.003 0.000 0.247 123 A C 0.240 177.844 177.584 0.033 0.000 1.679 123 A CA -0.099 51.951 52.037 0.022 0.000 1.345 123 A CB -0.955 18.046 19.000 0.003 0.000 1.013 123 A HN 0.747 nan 8.150 nan 0.000 0.641 124 L N -0.144 121.124 121.223 0.075 0.000 2.418 124 L HA 0.200 4.542 4.340 0.003 0.000 0.265 124 L C 1.957 178.922 176.870 0.159 0.000 1.143 124 L CA -0.084 54.788 54.840 0.054 0.000 0.809 124 L CB 1.070 43.099 42.059 -0.050 0.000 1.124 124 L HN 0.518 nan 8.230 nan 0.000 0.456 125 S N 1.705 117.449 115.700 0.074 0.000 2.368 125 S HA -0.096 4.376 4.470 0.003 0.000 0.225 125 S C 0.481 175.155 174.600 0.124 0.000 1.030 125 S CA 1.516 59.770 58.200 0.090 0.000 0.999 125 S CB -0.231 62.987 63.200 0.031 0.000 0.844 125 S HN 0.935 nan 8.310 nan 0.000 0.459 126 N N -1.712 116.977 118.700 -0.017 0.000 3.039 126 N HA 0.409 5.150 4.740 0.003 0.000 0.257 126 N C -0.904 174.357 175.510 -0.415 0.000 1.497 126 N CA -0.374 52.577 53.050 -0.164 0.000 0.861 126 N CB 1.840 40.290 38.487 -0.061 0.000 1.479 126 N HN 0.148 nan 8.380 nan 0.000 0.547 127 V N -3.756 115.893 119.914 -0.441 0.000 2.771 127 V HA 0.471 4.592 4.120 0.003 0.000 0.355 127 V C -0.976 175.031 176.094 -0.145 0.000 1.289 127 V CA -0.763 61.354 62.300 -0.304 0.000 1.231 127 V CB -0.443 31.154 31.823 -0.377 0.000 1.396 127 V HN 0.576 nan 8.190 nan 0.000 0.628 128 D N 1.810 122.150 120.400 -0.100 0.000 2.372 128 D HA 0.171 4.812 4.640 0.003 0.000 0.243 128 D C 0.614 176.887 176.300 -0.046 0.000 1.121 128 D CA 0.505 54.475 54.000 -0.051 0.000 0.898 128 D CB 0.509 41.290 40.800 -0.032 0.000 1.202 128 D HN 0.573 nan 8.370 nan 0.000 0.428 129 N N -0.513 118.167 118.700 -0.033 0.000 2.710 129 N HA -0.250 4.491 4.740 0.003 0.000 0.249 129 N C -0.659 174.817 175.510 -0.055 0.000 1.059 129 N CA 0.018 53.048 53.050 -0.033 0.000 0.720 129 N CB -0.899 37.575 38.487 -0.022 0.000 0.983 129 N HN 0.272 nan 8.380 nan 0.000 0.544 130 L N 0.926 122.096 121.223 -0.088 0.000 2.257 130 L HA 0.323 4.664 4.340 0.003 0.000 0.290 130 L C 0.049 176.777 176.870 -0.236 0.000 1.044 130 L CA -0.024 54.743 54.840 -0.120 0.000 0.810 130 L CB 1.045 43.041 42.059 -0.106 0.000 1.193 130 L HN 0.025 nan 8.230 nan 0.000 0.425 131 T N 6.473 120.889 114.554 -0.230 0.000 2.851 131 T HA 0.434 4.785 4.350 0.003 0.000 0.298 131 T C 0.123 174.507 174.700 -0.527 0.000 0.977 131 T CA 0.235 62.085 62.100 -0.417 0.000 1.126 131 T CB 0.246 68.841 68.868 -0.456 0.000 0.916 131 T HN 0.394 nan 8.240 nan 0.000 0.529 132 I N 3.611 123.743 120.570 -0.731 0.000 2.382 132 I HA 0.337 4.509 4.170 0.003 0.000 0.285 132 I C -0.849 174.986 176.117 -0.470 0.000 1.007 132 I CA -0.844 60.091 61.300 -0.609 0.000 1.142 132 I CB 0.899 38.348 38.000 -0.919 0.000 1.289 132 I HN 0.596 nan 8.210 nan 0.000 0.453 133 Y N 3.796 124.039 120.300 -0.096 0.000 2.387 133 Y HA 0.483 5.034 4.550 0.003 0.000 0.330 133 Y C 0.579 176.495 175.900 0.026 0.000 1.133 133 Y CA -0.522 57.587 58.100 0.015 0.000 1.152 133 Y CB 1.827 40.299 38.460 0.021 0.000 1.215 133 Y HN 0.343 nan 8.280 nan 0.000 0.466 134 T N 2.863 117.551 114.554 0.222 0.000 2.807 134 T HA 0.386 4.737 4.350 0.003 0.000 0.279 134 T C -0.831 173.952 174.700 0.138 0.000 0.993 134 T CA -0.982 61.208 62.100 0.149 0.000 0.970 134 T CB 0.855 69.797 68.868 0.123 0.000 0.950 134 T HN 0.498 nan 8.240 nan 0.000 0.441 135 E N 2.270 122.528 120.200 0.096 0.000 2.210 135 E HA 0.488 4.839 4.350 0.003 0.000 0.266 135 E C -0.773 175.859 176.600 0.052 0.000 0.883 135 E CA -0.617 55.825 56.400 0.069 0.000 0.761 135 E CB 2.048 31.777 29.700 0.048 0.000 1.156 135 E HN 0.498 nan 8.360 nan 0.000 0.412 136 I N 3.412 124.009 120.570 0.045 0.000 2.362 136 I HA 0.176 4.348 4.170 0.003 0.000 0.289 136 I C -0.095 176.037 176.117 0.024 0.000 0.994 136 I CA -0.579 60.741 61.300 0.034 0.000 1.158 136 I CB 1.045 39.065 38.000 0.032 0.000 1.315 136 I HN 0.532 nan 8.210 nan 0.000 0.451 137 N N 5.054 123.766 118.700 0.020 0.000 2.725 137 N HA -0.205 4.537 4.740 0.003 0.000 0.249 137 N C 0.907 176.424 175.510 0.013 0.000 1.103 137 N CA 1.297 54.355 53.050 0.013 0.000 0.707 137 N CB -1.020 37.472 38.487 0.008 0.000 1.043 137 N HN 1.170 nan 8.380 nan 0.000 0.553 138 G N -1.187 107.623 108.800 0.016 0.000 2.176 138 G HA2 -0.347 3.614 3.960 0.003 0.000 0.253 138 G HA3 -0.347 3.614 3.960 0.003 0.000 0.253 138 G C 0.102 175.009 174.900 0.012 0.000 0.979 138 G CA 0.550 45.658 45.100 0.012 0.000 0.641 138 G HN 0.524 nan 8.290 nan 0.000 0.530 139 R N 0.612 121.124 120.500 0.019 0.000 2.532 139 R HA 0.477 4.819 4.340 0.003 0.000 0.295 139 R C -2.610 173.713 176.300 0.038 0.000 0.968 139 R CA -1.994 54.119 56.100 0.023 0.000 0.916 139 R CB 1.339 31.652 30.300 0.023 0.000 1.124 139 R HN 0.022 nan 8.270 nan 0.000 0.463 140 P HA -0.009 nan 4.420 nan 0.000 0.265 140 P C -0.627 176.726 177.300 0.088 0.000 1.193 140 P CA 0.436 63.585 63.100 0.082 0.000 0.765 140 P CB 1.040 32.795 31.700 0.093 0.000 0.823 141 A N 2.118 125.003 122.820 0.107 0.000 2.048 141 A HA 0.311 4.632 4.320 0.003 0.000 0.197 141 A C 0.105 177.735 177.584 0.076 0.000 1.486 141 A CA 0.606 52.691 52.037 0.080 0.000 1.029 141 A CB 0.073 19.113 19.000 0.066 0.000 1.101 141 A HN 0.530 nan 8.150 nan 0.000 0.470 142 D N -1.858 118.611 120.400 0.116 0.000 2.685 142 D HA 0.492 5.133 4.640 0.003 0.000 0.236 142 D C -1.405 174.980 176.300 0.140 0.000 1.233 142 D CA -0.278 53.760 54.000 0.063 0.000 0.760 142 D CB 1.069 41.913 40.800 0.074 0.000 1.410 142 D HN 0.460 nan 8.370 nan 0.000 0.439 143 H N -0.338 118.784 119.070 0.087 0.000 3.046 143 H HA 0.737 5.295 4.556 0.003 0.000 0.363 143 H C -1.297 174.071 175.328 0.066 0.000 1.203 143 H CA -1.012 54.987 56.048 -0.081 0.000 1.169 143 H CB 0.948 30.505 29.762 -0.340 0.000 1.851 143 H HN 0.554 nan 8.280 nan 0.000 0.546 144 W N 1.422 122.701 121.300 -0.035 0.000 2.961 144 W HA 0.567 5.229 4.660 0.003 0.000 0.368 144 W C -1.828 174.692 176.519 0.001 0.000 1.213 144 W CA -0.740 56.614 57.345 0.015 0.000 1.173 144 W CB 1.674 31.109 29.460 -0.041 0.000 1.487 144 W HN 0.743 nan 8.180 nan 0.000 0.585 145 N N 0.548 119.396 118.700 0.248 0.000 2.249 145 N HA 0.167 4.909 4.740 0.003 0.000 0.296 145 N C 0.875 176.486 175.510 0.168 0.000 1.051 145 N CA 0.220 53.275 53.050 0.009 0.000 0.815 145 N CB 2.643 41.158 38.487 0.046 0.000 1.487 145 N HN 0.485 nan 8.380 nan 0.000 0.475 146 T N -0.037 114.494 114.554 -0.040 0.000 3.007 146 T HA -0.058 4.294 4.350 0.003 0.000 0.270 146 T C 1.659 176.426 174.700 0.112 0.000 1.107 146 T CA 1.075 63.237 62.100 0.104 0.000 1.118 146 T CB -0.101 68.758 68.868 -0.015 0.000 0.889 146 T HN 0.475 nan 8.240 nan 0.000 0.506 147 A N 1.925 124.780 122.820 0.059 0.000 2.125 147 A HA -0.039 4.283 4.320 0.003 0.000 0.219 147 A C 1.829 179.425 177.584 0.021 0.000 1.156 147 A CA 1.248 53.304 52.037 0.032 0.000 0.671 147 A CB -0.406 18.603 19.000 0.015 0.000 0.794 147 A HN 0.526 nan 8.150 nan 0.000 0.459 148 D N -0.405 120.018 120.400 0.038 0.000 2.328 148 D HA 0.185 4.827 4.640 0.003 0.000 0.221 148 D C 0.091 176.249 176.300 -0.237 0.000 1.072 148 D CA 0.079 53.996 54.000 -0.138 0.000 0.850 148 D CB 0.099 40.750 40.800 -0.248 0.000 0.922 148 D HN 0.384 nan 8.370 nan 0.000 0.516 149 L N 1.407 122.620 121.223 -0.018 0.000 2.349 149 L HA 0.131 4.472 4.340 0.003 0.000 0.275 149 L C 1.979 178.830 176.870 -0.033 0.000 1.115 149 L CA -0.213 54.630 54.840 0.006 0.000 0.820 149 L CB 1.514 43.654 42.059 0.135 0.000 1.135 149 L HN -0.116 nan 8.230 nan 0.000 0.445 150 Q N 3.438 123.202 119.800 -0.059 0.000 2.020 150 Q HA -0.047 4.295 4.340 0.003 0.000 0.202 150 Q C 0.262 176.239 176.000 -0.038 0.000 0.982 150 Q CA 1.257 57.023 55.803 -0.062 0.000 0.838 150 Q CB 0.340 29.024 28.738 -0.090 0.000 0.899 150 Q HN 0.550 nan 8.270 nan 0.000 0.423 151 R N 1.883 122.365 120.500 -0.030 0.000 2.393 151 R HA 0.221 4.563 4.340 0.003 0.000 0.310 151 R C -0.616 175.706 176.300 0.037 0.000 0.968 151 R CA -0.520 55.577 56.100 -0.005 0.000 0.867 151 R CB 1.079 31.364 30.300 -0.025 0.000 1.124 151 R HN 0.391 nan 8.270 nan 0.000 0.450 152 N N 1.401 120.131 118.700 0.051 0.000 2.448 152 N HA 0.186 4.928 4.740 0.003 0.000 0.274 152 N C 0.750 176.325 175.510 0.109 0.000 1.239 152 N CA -0.324 52.772 53.050 0.078 0.000 0.982 152 N CB 0.408 38.931 38.487 0.060 0.000 1.199 152 N HN 0.452 nan 8.380 nan 0.000 0.576 153 A N -0.178 122.729 122.820 0.146 0.000 1.917 153 A HA -0.101 4.220 4.320 0.003 0.000 0.219 153 A C 2.147 179.818 177.584 0.145 0.000 1.182 153 A CA 2.593 54.748 52.037 0.197 0.000 0.633 153 A CB -1.640 17.564 19.000 0.340 0.000 0.819 153 A HN 0.887 nan 8.150 nan 0.000 0.448 154 A N -1.168 121.724 122.820 0.120 0.000 1.930 154 A HA -0.154 4.168 4.320 0.003 0.000 0.217 154 A C 2.113 179.733 177.584 0.060 0.000 1.175 154 A CA 1.549 53.636 52.037 0.084 0.000 0.627 154 A CB -0.508 18.539 19.000 0.077 0.000 0.815 154 A HN 0.651 nan 8.150 nan 0.000 0.443 155 Q N -0.476 119.363 119.800 0.064 0.000 2.084 155 Q HA -0.098 4.243 4.340 0.003 0.000 0.202 155 Q C 2.034 178.086 176.000 0.087 0.000 0.978 155 Q CA 1.504 57.341 55.803 0.056 0.000 0.844 155 Q CB -0.294 28.470 28.738 0.043 0.000 0.898 155 Q HN 0.680 nan 8.270 nan 0.000 0.426 156 L N -0.182 121.116 121.223 0.125 0.000 2.072 156 L HA -0.169 4.172 4.340 0.003 0.000 0.205 156 L C 2.268 179.231 176.870 0.155 0.000 1.079 156 L CA 0.348 55.334 54.840 0.243 0.000 0.752 156 L CB -0.323 41.896 42.059 0.267 0.000 0.906 156 L HN 0.251 nan 8.230 nan 0.000 0.436 157 L N -0.853 120.393 121.223 0.038 0.000 2.027 157 L HA -0.184 4.157 4.340 0.003 0.000 0.206 157 L C 2.703 179.488 176.870 -0.142 0.000 1.074 157 L CA 1.804 56.590 54.840 -0.090 0.000 0.745 157 L CB -0.653 41.365 42.059 -0.067 0.000 0.898 157 L HN 0.131 nan 8.230 nan 0.000 0.433 158 S N -0.870 114.785 115.700 -0.075 0.000 2.359 158 S HA -0.210 4.262 4.470 0.003 0.000 0.224 158 S C 2.137 176.692 174.600 -0.076 0.000 1.035 158 S CA 1.365 59.512 58.200 -0.088 0.000 1.018 158 S CB -0.507 62.670 63.200 -0.038 0.000 0.876 158 S HN 0.665 nan 8.310 nan 0.000 0.448 159 A N 0.948 123.779 122.820 0.020 0.000 1.902 159 A HA -0.039 4.282 4.320 0.003 0.000 0.217 159 A C 2.141 179.722 177.584 -0.005 0.000 1.181 159 A CA 1.718 53.825 52.037 0.117 0.000 0.623 159 A CB -0.777 18.394 19.000 0.286 0.000 0.818 159 A HN 0.546 nan 8.150 nan 0.000 0.443 160 L N 0.587 121.637 121.223 -0.288 0.000 2.044 160 L HA -0.057 4.285 4.340 0.003 0.000 0.205 160 L C 2.652 178.883 176.870 -1.064 0.000 1.075 160 L CA 2.741 56.960 54.840 -1.035 0.000 0.747 160 L CB -0.699 40.489 42.059 -1.451 0.000 0.903 160 L HN 0.454 nan 8.230 nan 0.000 0.435 161 S N -1.566 113.740 115.700 -0.655 0.000 2.547 161 S HA -0.156 4.316 4.470 0.003 0.000 0.235 161 S C 1.848 176.231 174.600 -0.361 0.000 0.980 161 S CA 0.738 58.632 58.200 -0.510 0.000 0.941 161 S CB -0.715 62.248 63.200 -0.396 0.000 0.763 161 S HN 0.580 nan 8.310 nan 0.000 0.532 162 E N 1.405 121.428 120.200 -0.295 0.000 2.160 162 E HA -0.161 4.191 4.350 0.003 0.000 0.195 162 E C 1.323 177.916 176.600 -0.011 0.000 0.991 162 E CA 1.579 57.917 56.400 -0.102 0.000 0.810 162 E CB -0.110 29.599 29.700 0.015 0.000 0.742 162 E HN 0.899 nan 8.360 nan 0.000 0.466 163 F N -2.062 117.811 119.950 -0.128 0.000 2.778 163 F HA 0.541 5.069 4.527 0.003 0.000 0.314 163 F C 0.330 176.064 175.800 -0.111 0.000 1.073 163 F CA -0.238 57.706 58.000 -0.093 0.000 1.218 163 F CB 0.083 39.049 39.000 -0.055 0.000 1.037 163 F HN -0.029 nan 8.300 nan 0.000 0.594 164 A N 1.415 123.862 122.820 -0.623 0.000 2.311 164 A HA 0.622 4.944 4.320 0.003 0.000 0.306 164 A C -0.278 177.074 177.584 -0.387 0.000 1.189 164 A CA -0.458 51.322 52.037 -0.430 0.000 0.791 164 A CB 0.244 18.866 19.000 -0.630 0.000 1.172 164 A HN 0.159 nan 8.150 nan 0.000 0.481 165 T N 2.820 117.255 114.554 -0.198 0.000 2.901 165 T HA 0.402 4.753 4.350 0.003 0.000 0.301 165 T C -0.066 174.540 174.700 -0.158 0.000 1.012 165 T CA 0.622 62.622 62.100 -0.167 0.000 1.135 165 T CB -0.091 68.729 68.868 -0.081 0.000 0.936 165 T HN 0.398 nan 8.240 nan 0.000 0.539 166 L N 4.782 125.900 121.223 -0.175 0.000 2.307 166 L HA 0.439 4.781 4.340 0.003 0.000 0.284 166 L C 0.536 177.386 176.870 -0.033 0.000 1.023 166 L CA -0.728 54.050 54.840 -0.103 0.000 0.810 166 L CB 1.123 43.076 42.059 -0.177 0.000 1.231 166 L HN 0.515 nan 8.230 nan 0.000 0.423 167 N N 2.694 121.401 118.700 0.012 0.000 2.482 167 N HA 0.440 5.182 4.740 0.003 0.000 0.279 167 N C -2.587 172.937 175.510 0.023 0.000 1.182 167 N CA -1.900 51.161 53.050 0.018 0.000 0.969 167 N CB 0.647 39.148 38.487 0.022 0.000 1.201 167 N HN 0.212 nan 8.380 nan 0.000 0.523 168 P HA 0.084 nan 4.420 nan 0.000 0.263 168 P C 0.784 178.095 177.300 0.019 0.000 1.195 168 P CA 0.797 63.908 63.100 0.019 0.000 0.762 168 P CB 0.203 31.911 31.700 0.014 0.000 0.799 169 G N 2.198 111.009 108.800 0.017 0.000 2.238 169 G HA2 -0.165 3.797 3.960 0.003 0.000 0.217 169 G HA3 -0.165 3.797 3.960 0.003 0.000 0.217 169 G C -0.028 174.888 174.900 0.027 0.000 0.996 169 G CA -0.426 44.685 45.100 0.020 0.000 0.632 169 G HN 0.474 nan 8.290 nan 0.000 0.503 170 D N 1.241 121.664 120.400 0.038 0.000 2.368 170 D HA 0.607 5.249 4.640 0.003 0.000 0.240 170 D C 0.676 177.017 176.300 0.069 0.000 1.169 170 D CA 1.229 55.271 54.000 0.071 0.000 0.906 170 D CB 1.353 42.237 40.800 0.141 0.000 1.187 170 D HN 0.909 nan 8.370 nan 0.000 0.435 171 A N 1.050 123.933 122.820 0.104 0.000 2.479 171 A HA 0.767 5.089 4.320 0.003 0.000 0.296 171 A C -0.888 176.788 177.584 0.152 0.000 1.121 171 A CA -0.683 51.408 52.037 0.089 0.000 0.743 171 A CB 1.303 20.342 19.000 0.065 0.000 1.323 171 A HN 0.478 nan 8.150 nan 0.000 0.415 172 I N 1.732 122.371 120.570 0.114 0.000 2.468 172 I HA 0.253 4.425 4.170 0.003 0.000 0.285 172 I C -0.740 175.464 176.117 0.145 0.000 1.039 172 I CA -0.361 61.027 61.300 0.147 0.000 1.074 172 I CB 1.659 39.733 38.000 0.125 0.000 1.228 172 I HN 0.500 nan 8.210 nan 0.000 0.436 173 L N 5.927 127.224 121.223 0.123 0.000 2.453 173 L HA 0.198 4.540 4.340 0.003 0.000 0.272 173 L C 1.229 178.201 176.870 0.170 0.000 1.182 173 L CA -0.263 54.656 54.840 0.132 0.000 0.858 173 L CB 0.675 42.790 42.059 0.094 0.000 1.120 173 L HN 0.656 nan 8.230 nan 0.000 0.474 174 L N 2.573 123.920 121.223 0.207 0.000 2.478 174 L HA 0.179 4.521 4.340 0.003 0.000 0.223 174 L C 0.999 178.004 176.870 0.225 0.000 1.140 174 L CA 0.501 55.477 54.840 0.227 0.000 0.842 174 L CB -0.464 41.747 42.059 0.254 0.000 0.953 174 L HN 0.968 nan 8.230 nan 0.000 0.452 175 G N -0.122 108.811 108.800 0.223 0.000 2.355 175 G HA2 0.096 4.058 3.960 0.003 0.000 0.619 175 G HA3 0.096 4.058 3.960 0.003 0.000 0.619 175 G C -0.698 174.206 174.900 0.006 0.000 1.337 175 G CA -0.403 44.776 45.100 0.131 0.000 0.993 175 G HN 0.039 nan 8.290 nan 0.000 0.599 176 T N -1.078 113.336 114.554 -0.233 0.000 2.900 176 T HA 0.855 5.206 4.350 0.003 0.000 0.303 176 T C -3.075 171.159 174.700 -0.776 0.000 1.142 176 T CA -1.247 60.504 62.100 -0.582 0.000 1.007 176 T CB 3.142 71.881 68.868 -0.215 0.000 1.156 176 T HN 0.680 nan 8.240 nan 0.000 0.490 177 P HA 0.233 nan 4.420 nan 0.000 0.276 177 P C 0.457 177.472 177.300 -0.474 0.000 1.252 177 P CA -0.351 62.058 63.100 -1.152 0.000 0.802 177 P CB 1.274 32.148 31.700 -1.377 0.000 1.035 178 Q N 1.833 121.479 119.800 -0.257 0.000 2.061 178 Q HA -0.098 4.244 4.340 0.003 0.000 0.204 178 Q C 0.514 176.472 176.000 -0.071 0.000 0.984 178 Q CA 1.589 57.357 55.803 -0.059 0.000 0.846 178 Q CB -1.091 27.660 28.738 0.020 0.000 0.902 178 Q HN 0.601 nan 8.270 nan 0.000 0.421 179 A N 0.509 123.257 122.820 -0.121 0.000 2.328 179 A HA 0.608 4.930 4.320 0.003 0.000 0.284 179 A C -0.573 176.950 177.584 -0.102 0.000 1.160 179 A CA -0.350 51.637 52.037 -0.083 0.000 0.818 179 A CB 0.486 19.446 19.000 -0.068 0.000 1.087 179 A HN 0.376 nan 8.150 nan 0.000 0.504 180 R N 0.262 120.731 120.500 -0.052 0.000 2.808 180 R HA 0.603 4.945 4.340 0.003 0.000 0.272 180 R C -1.103 175.193 176.300 -0.007 0.000 0.995 180 R CA -0.765 55.315 56.100 -0.034 0.000 0.917 180 R CB 2.398 32.683 30.300 -0.025 0.000 1.217 180 R HN 0.702 nan 8.270 nan 0.000 0.471 181 V N -1.390 118.528 119.914 0.008 0.000 2.547 181 V HA 0.495 4.617 4.120 0.003 0.000 0.299 181 V C -0.114 175.995 176.094 0.024 0.000 1.040 181 V CA -0.796 61.515 62.300 0.018 0.000 0.913 181 V CB 1.609 33.449 31.823 0.028 0.000 0.992 181 V HN 0.804 nan 8.190 nan 0.000 0.449 182 E N 3.765 123.984 120.200 0.031 0.000 2.301 182 E HA 0.580 4.932 4.350 0.003 0.000 0.275 182 E C -0.544 176.091 176.600 0.059 0.000 1.030 182 E CA -0.706 55.723 56.400 0.049 0.000 0.852 182 E CB 1.386 31.118 29.700 0.054 0.000 1.060 182 E HN 0.863 nan 8.360 nan 0.000 0.401 183 I N -0.003 120.624 120.570 0.094 0.000 2.910 183 I HA 0.554 4.726 4.170 0.003 0.000 0.310 183 I C -0.696 175.503 176.117 0.137 0.000 1.043 183 I CA -1.013 60.346 61.300 0.097 0.000 1.053 183 I CB 1.997 40.051 38.000 0.091 0.000 1.242 183 I HN 0.452 nan 8.210 nan 0.000 0.452 184 Q N 2.065 121.857 119.800 -0.012 0.000 2.456 184 Q HA 0.523 4.865 4.340 0.003 0.000 0.284 184 Q C -2.795 172.986 176.000 -0.364 0.000 1.061 184 Q CA -1.884 53.742 55.803 -0.295 0.000 0.799 184 Q CB 3.163 31.772 28.738 -0.214 0.000 1.445 184 Q HN 0.428 nan 8.270 nan 0.000 0.411 185 P HA 0.006 nan 4.420 nan 0.000 0.264 185 P C 0.418 177.618 177.300 -0.166 0.000 1.183 185 P CA 1.706 64.611 63.100 -0.326 0.000 0.763 185 P CB 0.334 31.828 31.700 -0.342 0.000 0.807 186 G N 1.848 110.600 108.800 -0.081 0.000 2.268 186 G HA2 -0.200 3.761 3.960 0.003 0.000 0.240 186 G HA3 -0.200 3.761 3.960 0.003 0.000 0.240 186 G C 0.039 174.922 174.900 -0.029 0.000 1.010 186 G CA -0.184 44.888 45.100 -0.047 0.000 0.618 186 G HN 0.513 nan 8.290 nan 0.000 0.516 187 D N 0.997 121.378 120.400 -0.031 0.000 2.400 187 D HA 0.433 5.074 4.640 0.003 0.000 0.238 187 D C 0.846 177.153 176.300 0.011 0.000 1.157 187 D CA 0.327 54.323 54.000 -0.007 0.000 0.889 187 D CB 0.416 41.216 40.800 0.001 0.000 1.199 187 D HN 0.226 nan 8.370 nan 0.000 0.436 188 R N 0.911 121.421 120.500 0.015 0.000 2.343 188 R HA 0.436 4.778 4.340 0.003 0.000 0.320 188 R C -1.063 175.254 176.300 0.028 0.000 0.956 188 R CA -0.787 55.327 56.100 0.023 0.000 0.836 188 R CB 1.555 31.867 30.300 0.020 0.000 1.151 188 R HN 0.142 nan 8.270 nan 0.000 0.450 189 V N 4.170 124.105 119.914 0.034 0.000 2.357 189 V HA 0.446 4.568 4.120 0.003 0.000 0.284 189 V C 0.207 176.326 176.094 0.042 0.000 1.018 189 V CA -0.790 61.533 62.300 0.038 0.000 0.841 189 V CB 1.739 33.584 31.823 0.038 0.000 0.991 189 V HN 0.557 nan 8.190 nan 0.000 0.437 190 R N 3.461 123.988 120.500 0.046 0.000 2.494 190 R HA 0.765 5.106 4.340 0.003 0.000 0.305 190 R C -1.440 174.895 176.300 0.058 0.000 0.959 190 R CA -0.418 55.710 56.100 0.047 0.000 0.864 190 R CB 1.957 32.282 30.300 0.041 0.000 1.159 190 R HN 0.556 nan 8.270 nan 0.000 0.446 191 V N 6.097 126.042 119.914 0.052 0.000 2.483 191 V HA 0.512 4.634 4.120 0.003 0.000 0.295 191 V C -0.695 175.428 176.094 0.047 0.000 1.035 191 V CA -0.767 61.562 62.300 0.049 0.000 0.896 191 V CB 1.538 33.375 31.823 0.023 0.000 0.986 191 V HN 0.590 nan 8.190 nan 0.000 0.447 192 L N 3.786 125.054 121.223 0.075 0.000 2.422 192 L HA 0.994 5.336 4.340 0.003 0.000 0.264 192 L C -0.159 176.790 176.870 0.131 0.000 0.984 192 L CA -0.300 54.599 54.840 0.099 0.000 0.819 192 L CB 2.109 44.224 42.059 0.093 0.000 1.330 192 L HN 0.846 nan 8.230 nan 0.000 0.410 193 A N 0.907 123.809 122.820 0.137 0.000 2.612 193 A HA 0.681 5.003 4.320 0.003 0.000 0.293 193 A C -1.236 176.528 177.584 0.299 0.000 1.075 193 A CA -0.640 51.507 52.037 0.184 0.000 0.680 193 A CB 1.365 20.351 19.000 -0.023 0.000 1.279 193 A HN 0.623 nan 8.150 nan 0.000 0.411 194 E N 0.215 120.557 120.200 0.236 0.000 2.480 194 E HA 0.392 4.743 4.350 0.003 0.000 0.258 194 E C 1.246 177.942 176.600 0.160 0.000 0.984 194 E CA 2.092 58.588 56.400 0.161 0.000 0.930 194 E CB 0.100 29.858 29.700 0.096 0.000 0.936 194 E HN 2.107 nan 8.360 nan 0.000 0.466 195 G N 3.239 112.060 108.800 0.036 0.000 2.194 195 G HA2 -0.252 3.709 3.960 0.003 0.000 0.236 195 G HA3 -0.252 3.709 3.960 0.003 0.000 0.236 195 G C -0.140 174.560 174.900 -0.333 0.000 0.987 195 G CA 0.008 44.998 45.100 -0.183 0.000 0.635 195 G HN 0.391 nan 8.290 nan 0.000 0.520 196 F N 1.848 121.808 119.950 0.018 0.000 2.522 196 F HA 0.646 5.175 4.527 0.003 0.000 0.324 196 F C -1.892 173.923 175.800 0.026 0.000 1.077 196 F CA -2.513 55.504 58.000 0.029 0.000 0.944 196 F CB 1.767 40.788 39.000 0.034 0.000 1.175 196 F HN -0.165 nan 8.300 nan 0.000 0.468 197 P HA 0.223 nan 4.420 nan 0.000 0.276 197 P C -2.674 174.714 177.300 0.147 0.000 1.230 197 P CA -1.297 61.885 63.100 0.136 0.000 0.776 197 P CB 0.001 31.763 31.700 0.103 0.000 0.888 198 P HA 0.049 nan 4.420 nan 0.000 0.267 198 P C -0.612 176.730 177.300 0.070 0.000 1.200 198 P CA 0.000 63.148 63.100 0.079 0.000 0.772 198 P CB 0.240 31.973 31.700 0.056 0.000 0.855 199 L N 2.280 123.537 121.223 0.057 0.000 2.294 199 L HA 0.439 4.781 4.340 0.003 0.000 0.283 199 L C -0.226 176.672 176.870 0.047 0.000 1.015 199 L CA -0.175 54.697 54.840 0.052 0.000 0.831 199 L CB 0.522 42.607 42.059 0.044 0.000 1.217 199 L HN 0.305 nan 8.230 nan 0.000 0.420 200 E N 4.492 124.719 120.200 0.046 0.000 2.222 200 E HA 0.518 4.870 4.350 0.003 0.000 0.267 200 E C -1.431 175.195 176.600 0.043 0.000 0.884 200 E CA -0.653 55.773 56.400 0.042 0.000 0.764 200 E CB 1.211 30.933 29.700 0.037 0.000 1.169 200 E HN 0.721 nan 8.360 nan 0.000 0.413 201 N N 4.668 123.394 118.700 0.043 0.000 2.336 201 N HA 0.329 5.071 4.740 0.003 0.000 0.290 201 N C -2.830 172.707 175.510 0.045 0.000 1.058 201 N CA -1.338 51.739 53.050 0.046 0.000 0.865 201 N CB 2.435 40.953 38.487 0.053 0.000 1.581 201 N HN 0.380 nan 8.380 nan 0.000 0.480 202 P HA 0.191 nan 4.420 nan 0.000 0.282 202 P C -0.502 176.834 177.300 0.060 0.000 1.249 202 P CA -0.320 62.806 63.100 0.043 0.000 0.806 202 P CB 1.366 33.088 31.700 0.036 0.000 0.984 203 V N 3.931 123.880 119.914 0.058 0.000 2.383 203 V HA 0.238 4.359 4.120 0.003 0.000 0.275 203 V C 0.426 176.563 176.094 0.072 0.000 1.036 203 V CA -0.391 61.965 62.300 0.093 0.000 0.889 203 V CB 1.420 33.300 31.823 0.096 0.000 0.985 203 V HN 0.292 nan 8.190 nan 0.000 0.459 204 V N 3.682 123.664 119.914 0.112 0.000 2.588 204 V HA 0.341 4.463 4.120 0.003 0.000 0.304 204 V C -0.017 176.157 176.094 0.133 0.000 1.042 204 V CA -0.881 61.470 62.300 0.085 0.000 0.877 204 V CB 2.002 33.868 31.823 0.071 0.000 0.996 204 V HN 0.886 nan 8.190 nan 0.000 0.425 205 D N 3.533 123.986 120.400 0.089 0.000 2.662 205 D HA -0.104 4.538 4.640 0.003 0.000 0.233 205 D C 1.466 177.841 176.300 0.124 0.000 1.129 205 D CA 0.702 54.775 54.000 0.121 0.000 0.851 205 D CB 1.003 41.838 40.800 0.059 0.000 1.152 205 D HN 0.885 nan 8.370 nan 0.000 0.507 206 E N 3.742 124.035 120.200 0.154 0.000 2.160 206 E HA -0.248 4.104 4.350 0.003 0.000 0.195 206 E C 1.394 178.031 176.600 0.062 0.000 0.991 206 E CA 0.819 57.280 56.400 0.103 0.000 0.810 206 E CB -0.113 29.637 29.700 0.084 0.000 0.742 206 E HN 0.467 nan 8.360 nan 0.000 0.466 207 R N 0.768 121.303 120.500 0.058 0.000 2.193 207 R HA -0.053 4.289 4.340 0.003 0.000 0.229 207 R C 1.732 178.051 176.300 0.031 0.000 1.110 207 R CA 1.461 57.583 56.100 0.036 0.000 0.988 207 R CB -0.093 30.227 30.300 0.033 0.000 0.871 207 R HN 0.370 nan 8.270 nan 0.000 0.458 208 E N 0.150 120.373 120.200 0.039 0.000 2.447 208 E HA 0.042 4.394 4.350 0.003 0.000 0.195 208 E C -0.192 176.426 176.600 0.030 0.000 1.028 208 E CA -0.006 56.412 56.400 0.030 0.000 0.876 208 E CB 0.621 30.340 29.700 0.030 0.000 0.885 208 E HN -0.003 nan 8.360 nan 0.000 0.500 209 V N 2.108 122.043 119.914 0.035 0.000 2.607 209 V HA -0.021 4.101 4.120 0.003 0.000 0.289 209 V C 1.484 177.590 176.094 0.020 0.000 1.053 209 V CA 0.104 62.424 62.300 0.033 0.000 0.996 209 V CB 1.442 33.292 31.823 0.046 0.000 0.995 209 V HN 0.318 nan 8.190 nan 0.000 0.476 210 T N 1.558 116.120 114.554 0.014 0.000 2.995 210 T HA -0.105 4.247 4.350 0.003 0.000 0.216 210 T C 1.556 176.256 174.700 0.000 0.000 1.000 210 T CA 1.446 63.550 62.100 0.006 0.000 2.118 210 T CB -0.628 68.242 68.868 0.003 0.000 1.401 210 T HN 0.777 nan 8.240 nan 0.000 0.389 211 T N -1.967 112.583 114.554 -0.007 0.000 3.037 211 T HA 0.349 4.700 4.350 0.003 0.000 0.252 211 T C 0.583 175.272 174.700 -0.018 0.000 1.073 211 T CA -0.140 61.953 62.100 -0.012 0.000 1.091 211 T CB -0.307 68.551 68.868 -0.017 0.000 0.935 211 T HN 0.671 nan 8.240 nan 0.000 0.488 212 R N 0.978 121.465 120.500 -0.023 0.000 1.245 212 R HA -0.077 4.265 4.340 0.003 0.000 0.421 212 R C -0.650 175.605 176.300 -0.074 0.000 1.297 212 R CA 0.010 56.092 56.100 -0.029 0.000 0.855 212 R CB -0.635 29.657 30.300 -0.014 0.000 2.846 212 R HN 0.594 nan 8.270 nan 0.000 0.507 213 K N 2.709 123.041 120.400 -0.114 0.000 2.530 213 K HA 0.035 4.357 4.320 0.003 0.000 0.280 213 K C -0.369 175.976 176.600 -0.426 0.000 1.004 213 K CA 1.138 57.261 56.287 -0.273 0.000 1.071 213 K CB 0.384 32.708 32.500 -0.293 0.000 0.876 213 K HN 0.487 nan 8.250 nan 0.000 0.487 214 S N 3.384 118.795 115.700 -0.481 0.000 2.566 214 S HA 0.646 5.118 4.470 0.003 0.000 0.298 214 S C -0.782 173.506 174.600 -0.519 0.000 1.083 214 S CA -1.008 56.969 58.200 -0.372 0.000 0.978 214 S CB 0.914 64.036 63.200 -0.131 0.000 1.073 214 S HN 0.413 nan 8.310 nan 0.000 0.491 215 F N 0.534 120.505 119.950 0.036 0.000 2.546 215 F HA 0.608 5.137 4.527 0.003 0.000 0.320 215 F C -2.285 173.541 175.800 0.044 0.000 1.076 215 F CA -2.172 55.856 58.000 0.048 0.000 0.928 215 F CB 0.710 39.752 39.000 0.072 0.000 1.189 215 F HN 0.367 nan 8.300 nan 0.000 0.465 216 P HA 0.166 nan 4.420 nan 0.000 0.271 216 P C -0.526 176.841 177.300 0.111 0.000 1.216 216 P CA -0.473 62.690 63.100 0.105 0.000 0.776 216 P CB 0.336 32.076 31.700 0.066 0.000 0.881 217 T N 0.893 115.492 114.554 0.075 0.000 2.901 217 T HA 0.503 4.855 4.350 0.003 0.000 0.301 217 T C 0.016 174.719 174.700 0.005 0.000 1.012 217 T CA -0.537 61.602 62.100 0.064 0.000 1.135 217 T CB 0.169 69.069 68.868 0.054 0.000 0.936 217 T HN 0.182 nan 8.240 nan 0.000 0.539 218 L N 2.691 123.906 121.223 -0.013 0.000 2.333 218 L HA 0.555 4.897 4.340 0.003 0.000 0.263 218 L C -2.222 174.653 176.870 0.009 0.000 1.014 218 L CA -2.835 51.955 54.840 -0.083 0.000 0.820 218 L CB 1.931 43.783 42.059 -0.345 0.000 1.352 218 L HN 0.480 nan 8.230 nan 0.000 0.421 219 P HA 0.028 nan 4.420 nan 0.000 0.265 219 P C -0.913 176.439 177.300 0.087 0.000 1.193 219 P CA -0.060 63.069 63.100 0.048 0.000 0.765 219 P CB 0.213 31.925 31.700 0.019 0.000 0.823 220 H N 4.471 123.565 119.070 0.041 0.000 2.897 220 H HA 0.160 4.718 4.556 0.003 0.000 0.347 220 H C -2.007 173.346 175.328 0.042 0.000 1.068 220 H CA -1.150 54.925 56.048 0.046 0.000 1.426 220 H CB 0.005 29.783 29.762 0.027 0.000 1.410 220 H HN 0.261 nan 8.280 nan 0.000 0.597 221 P HA 0.186 nan 4.420 nan 0.000 0.293 221 P C -1.420 175.837 177.300 -0.071 0.000 1.300 221 P CA -0.107 62.661 63.100 -0.553 0.000 0.792 221 P CB 0.658 32.028 31.700 -0.551 0.000 0.925 222 H N 1.292 120.323 119.070 -0.064 0.000 3.240 222 H HA 0.581 5.138 4.556 0.003 0.000 0.329 222 H C -0.593 174.706 175.328 -0.049 0.000 1.024 222 H CA 0.073 56.085 56.048 -0.060 0.000 1.487 222 H CB 0.737 30.472 29.762 -0.045 0.000 1.909 222 H HN 0.807 nan 8.280 nan 0.000 0.465 223 G N 1.725 110.188 108.800 -0.561 0.000 2.337 223 G HA2 0.204 4.165 3.960 0.003 0.000 0.298 223 G HA3 0.204 4.165 3.960 0.003 0.000 0.298 223 G C -1.118 173.564 174.900 -0.364 0.000 1.335 223 G CA -0.523 44.318 45.100 -0.432 0.000 0.875 223 G HN 0.543 nan 8.290 nan 0.000 0.579 224 T N 0.429 114.783 114.554 -0.334 0.000 2.916 224 T HA 0.390 4.742 4.350 0.003 0.000 0.303 224 T C -0.028 174.450 174.700 -0.369 0.000 1.025 224 T CA 0.360 62.209 62.100 -0.419 0.000 1.142 224 T CB 1.052 69.584 68.868 -0.560 0.000 0.947 224 T HN 0.842 nan 8.240 nan 0.000 0.544 225 L N 5.287 126.282 121.223 -0.379 0.000 2.301 225 L HA 0.512 4.854 4.340 0.003 0.000 0.278 225 L C -1.203 175.481 176.870 -0.311 0.000 1.022 225 L CA -0.611 54.090 54.840 -0.231 0.000 0.854 225 L CB -0.468 41.511 42.059 -0.132 0.000 1.226 225 L HN 0.456 nan 8.230 nan 0.000 0.429 226 F N 3.715 123.594 119.950 -0.119 0.000 2.389 226 F HA 0.685 5.213 4.527 0.003 0.000 0.337 226 F C 0.822 176.476 175.800 -0.244 0.000 1.112 226 F CA 0.087 57.994 58.000 -0.156 0.000 1.192 226 F CB 1.255 40.197 39.000 -0.097 0.000 1.185 226 F HN 0.609 nan 8.300 nan 0.000 0.552 227 A N 3.809 126.460 122.820 -0.281 0.000 2.422 227 A HA 0.685 5.007 4.320 0.003 0.000 0.302 227 A C -1.409 175.921 177.584 -0.423 0.000 1.041 227 A CA -0.720 51.025 52.037 -0.488 0.000 0.708 227 A CB 1.187 19.605 19.000 -0.971 0.000 1.257 227 A HN 0.607 nan 8.150 nan 0.000 0.414 228 L N 1.907 123.073 121.223 -0.096 0.000 2.357 228 L HA 0.584 4.925 4.340 0.003 0.000 0.273 228 L C 0.922 177.928 176.870 0.225 0.000 1.080 228 L CA 0.236 55.120 54.840 0.075 0.000 0.803 228 L CB 1.233 43.363 42.059 0.118 0.000 1.174 228 L HN 0.917 nan 8.230 nan 0.000 0.443 229 G N 2.114 111.086 108.800 0.287 0.000 2.371 229 G HA2 0.441 4.402 3.960 0.003 0.000 0.326 229 G HA3 0.441 4.402 3.960 0.003 0.000 0.326 229 G C -0.510 174.518 174.900 0.214 0.000 1.127 229 G CA -0.704 44.571 45.100 0.291 0.000 0.885 229 G HN 0.619 nan 8.290 nan 0.000 0.477 230 L N 0.897 122.234 121.223 0.190 0.000 3.543 230 L HA -0.225 4.116 4.340 0.003 0.000 0.591 230 L C 0.066 177.039 176.870 0.171 0.000 1.028 230 L CA 0.616 55.553 54.840 0.162 0.000 1.086 230 L CB -0.658 41.475 42.059 0.123 0.000 1.124 230 L HN 0.721 nan 8.230 nan 0.000 0.705 231 N N 2.313 121.131 118.700 0.197 0.000 2.307 231 N HA 0.246 4.988 4.740 0.003 0.000 0.248 231 N C -1.394 174.096 175.510 -0.033 0.000 1.322 231 N CA -0.242 52.872 53.050 0.107 0.000 0.861 231 N CB 0.314 38.889 38.487 0.147 0.000 1.303 231 N HN 0.499 nan 8.380 nan 0.000 0.498 232 Y N -0.183 120.099 120.300 -0.031 0.000 2.364 232 Y HA 0.561 5.113 4.550 0.003 0.000 0.340 232 Y C 0.989 176.825 175.900 -0.106 0.000 0.975 232 Y CA -0.787 57.270 58.100 -0.071 0.000 1.089 232 Y CB 1.984 40.409 38.460 -0.059 0.000 1.192 232 Y HN 0.081 nan 8.280 nan 0.000 0.454 233 A N 1.319 124.088 122.820 -0.085 0.000 2.067 233 A HA -0.012 4.310 4.320 0.003 0.000 0.217 233 A C 0.136 177.640 177.584 -0.134 0.000 1.156 233 A CA 0.414 52.396 52.037 -0.092 0.000 0.683 233 A CB -0.584 18.368 19.000 -0.080 0.000 0.808 233 A HN 0.896 nan 8.150 nan 0.000 0.455 234 D N 1.008 121.244 120.400 -0.274 0.000 8.123 234 D HA -0.159 4.483 4.640 0.003 0.000 0.129 234 D C 0.264 176.545 176.300 -0.031 0.000 1.103 234 D CA 1.133 55.009 54.000 -0.207 0.000 0.894 234 D CB -0.721 40.053 40.800 -0.044 0.000 1.688 234 D HN 0.706 nan 8.370 nan 0.000 0.961 245 E N 0.585 120.883 120.200 0.163 0.000 2.057 245 E HA 0.125 4.477 4.350 0.003 0.000 0.190 245 E C 0.755 177.474 176.600 0.198 0.000 0.969 245 E CA 1.684 58.173 56.400 0.148 0.000 0.812 245 E CB -0.234 29.524 29.700 0.098 0.000 0.777 245 E HN 0.724 nan 8.360 nan 0.000 0.455 246 E N -0.386 119.887 120.200 0.121 0.000 2.392 246 E HA 0.550 4.902 4.350 0.003 0.000 0.269 246 E C -2.838 173.562 176.600 -0.334 0.000 0.924 246 E CA -2.505 53.837 56.400 -0.098 0.000 0.784 246 E CB 2.233 31.917 29.700 -0.027 0.000 1.292 246 E HN -0.016 nan 8.360 nan 0.000 0.447 247 P HA 0.054 nan 4.420 nan 0.000 0.271 247 P C -0.832 176.336 177.300 -0.221 0.000 1.216 247 P CA -0.472 62.174 63.100 -0.758 0.000 0.776 247 P CB 0.359 31.440 31.700 -1.031 0.000 0.881 248 L N 4.990 126.202 121.223 -0.019 0.000 2.268 248 L HA 0.296 4.638 4.340 0.003 0.000 0.289 248 L C -0.889 176.071 176.870 0.149 0.000 1.064 248 L CA -0.209 54.681 54.840 0.083 0.000 0.824 248 L CB 0.238 42.368 42.059 0.119 0.000 1.202 248 L HN 0.041 nan 8.230 nan 0.000 0.433 249 V N 6.526 126.544 119.914 0.173 0.000 2.555 249 V HA 0.589 4.710 4.120 0.003 0.000 0.302 249 V C -0.200 176.067 176.094 0.288 0.000 1.038 249 V CA -0.511 61.911 62.300 0.203 0.000 0.887 249 V CB 1.337 33.306 31.823 0.244 0.000 0.991 249 V HN 0.666 nan 8.190 nan 0.000 0.434 250 F N 3.185 123.219 119.950 0.139 0.000 2.640 250 F HA 0.872 5.400 4.527 0.003 0.000 0.324 250 F C -1.188 174.668 175.800 0.094 0.000 1.077 250 F CA -1.429 56.632 58.000 0.102 0.000 0.965 250 F CB 1.389 40.436 39.000 0.078 0.000 1.351 250 F HN 0.232 nan 8.300 nan 0.000 0.487 251 L N 1.804 123.141 121.223 0.191 0.000 2.331 251 L HA 0.603 4.945 4.340 0.003 0.000 0.275 251 L C -0.661 176.284 176.870 0.126 0.000 1.022 251 L CA -0.984 53.850 54.840 -0.009 0.000 0.812 251 L CB 2.031 44.044 42.059 -0.075 0.000 1.257 251 L HN 0.675 nan 8.230 nan 0.000 0.435 252 K N 1.349 121.751 120.400 0.004 0.000 2.324 252 K HA 0.666 4.988 4.320 0.003 0.000 0.253 252 K C -0.621 175.974 176.600 -0.008 0.000 0.932 252 K CA -0.580 55.757 56.287 0.083 0.000 0.799 252 K CB 2.297 34.844 32.500 0.079 0.000 1.154 252 K HN 0.669 nan 8.250 nan 0.000 0.425 253 A N 3.241 126.086 122.820 0.041 0.000 2.386 253 A HA 0.256 4.578 4.320 0.003 0.000 0.248 253 A C -1.572 176.008 177.584 -0.006 0.000 1.082 253 A CA -1.094 50.927 52.037 -0.026 0.000 0.789 253 A CB -0.112 18.950 19.000 0.105 0.000 1.025 253 A HN 0.557 nan 8.150 nan 0.000 0.490 254 P HA -0.101 nan 4.420 nan 0.000 0.221 254 P C 0.596 177.901 177.300 0.008 0.000 1.150 254 P CA 0.966 64.043 63.100 -0.039 0.000 0.800 254 P CB 0.060 31.722 31.700 -0.065 0.000 0.787 255 N N -0.902 117.821 118.700 0.038 0.000 2.550 255 N HA -0.068 4.674 4.740 0.003 0.000 0.186 255 N C 1.668 177.210 175.510 0.054 0.000 1.110 255 N CA 0.857 53.932 53.050 0.041 0.000 0.912 255 N CB -0.960 37.549 38.487 0.037 0.000 0.968 255 N HN 0.128 nan 8.380 nan 0.000 0.448 256 T N 0.183 114.781 114.554 0.073 0.000 2.995 256 T HA 0.091 4.443 4.350 0.003 0.000 0.269 256 T C 0.717 175.461 174.700 0.074 0.000 1.091 256 T CA 0.134 62.289 62.100 0.091 0.000 1.128 256 T CB -0.040 68.902 68.868 0.122 0.000 0.891 256 T HN 0.080 nan 8.240 nan 0.000 0.492 257 L N 1.865 123.115 121.223 0.044 0.000 2.453 257 L HA 0.358 4.700 4.340 0.003 0.000 0.272 257 L C 0.529 177.419 176.870 0.032 0.000 1.182 257 L CA -0.106 54.752 54.840 0.030 0.000 0.858 257 L CB 0.874 42.929 42.059 -0.008 0.000 1.120 257 L HN 0.068 nan 8.230 nan 0.000 0.474 258 T N 1.445 116.024 114.554 0.042 0.000 2.865 258 T HA 0.653 5.005 4.350 0.003 0.000 0.294 258 T C 0.058 174.778 174.700 0.033 0.000 1.119 258 T CA -0.066 62.057 62.100 0.037 0.000 1.007 258 T CB 1.722 70.623 68.868 0.055 0.000 1.225 258 T HN 0.696 nan 8.240 nan 0.000 0.515 259 G N 0.444 109.261 108.800 0.028 0.000 2.510 259 G HA2 0.446 4.408 3.960 0.003 0.000 0.280 259 G HA3 0.446 4.408 3.960 0.003 0.000 0.280 259 G C -0.685 174.239 174.900 0.039 0.000 1.386 259 G CA -0.361 44.755 45.100 0.026 0.000 1.047 259 G HN 0.720 nan 8.290 nan 0.000 0.527 260 D N -1.261 119.161 120.400 0.037 0.000 2.302 260 D HA 0.157 4.798 4.640 0.003 0.000 0.248 260 D C 0.674 176.995 176.300 0.036 0.000 1.094 260 D CA 0.127 54.151 54.000 0.040 0.000 0.897 260 D CB 0.519 41.341 40.800 0.037 0.000 1.200 260 D HN 0.405 nan 8.370 nan 0.000 0.429 261 N N 1.653 120.376 118.700 0.040 0.000 2.738 261 N HA -0.190 4.552 4.740 0.003 0.000 0.249 261 N C -1.131 174.400 175.510 0.035 0.000 1.047 261 N CA 0.707 53.778 53.050 0.035 0.000 0.707 261 N CB -0.464 38.038 38.487 0.025 0.000 0.937 261 N HN 0.406 nan 8.380 nan 0.000 0.545 262 Q N -0.939 118.888 119.800 0.045 0.000 2.852 262 Q HA 0.633 4.975 4.340 0.003 0.000 0.262 262 Q C 0.384 176.414 176.000 0.050 0.000 1.051 262 Q CA -0.172 55.656 55.803 0.042 0.000 0.894 262 Q CB 0.852 29.616 28.738 0.043 0.000 1.381 262 Q HN 0.485 nan 8.270 nan 0.000 0.501 263 T N -2.514 112.064 114.554 0.040 0.000 2.887 263 T HA 0.752 5.104 4.350 0.003 0.000 0.288 263 T C -0.499 174.215 174.700 0.023 0.000 1.021 263 T CA -0.608 61.509 62.100 0.029 0.000 1.000 263 T CB 1.367 70.242 68.868 0.011 0.000 1.034 263 T HN 0.274 nan 8.240 nan 0.000 0.467 264 S N 1.352 117.045 115.700 -0.012 0.000 2.502 264 S HA 0.553 5.025 4.470 0.003 0.000 0.304 264 S C -0.293 174.238 174.600 -0.116 0.000 1.097 264 S CA -0.755 57.408 58.200 -0.061 0.000 1.045 264 S CB 1.565 64.686 63.200 -0.131 0.000 1.019 264 S HN 0.756 nan 8.310 nan 0.000 0.481 265 V N 4.060 123.924 119.914 -0.083 0.000 2.470 265 V HA 0.255 4.377 4.120 0.003 0.000 0.276 265 V C 0.756 176.781 176.094 -0.115 0.000 1.040 265 V CA -0.202 62.054 62.300 -0.074 0.000 1.008 265 V CB 0.402 32.209 31.823 -0.026 0.000 0.990 265 V HN 0.709 nan 8.190 nan 0.000 0.477 266 R N 6.837 127.264 120.500 -0.121 0.000 2.298 266 R HA 0.323 4.665 4.340 0.003 0.000 0.310 266 R C -2.523 173.737 176.300 -0.067 0.000 1.068 266 R CA -1.612 54.412 56.100 -0.127 0.000 0.957 266 R CB 1.088 31.312 30.300 -0.126 0.000 1.003 266 R HN 0.425 nan 8.270 nan 0.000 0.454 267 P HA 0.013 nan 4.420 nan 0.000 0.269 267 P C -0.961 176.341 177.300 0.003 0.000 1.209 267 P CA -0.018 63.089 63.100 0.011 0.000 0.776 267 P CB 0.491 32.231 31.700 0.066 0.000 0.876 268 N N 1.895 120.611 118.700 0.026 0.000 2.395 268 N HA -0.022 4.720 4.740 0.003 0.000 0.246 268 N C -0.054 175.476 175.510 0.034 0.000 1.246 268 N CA 0.089 53.152 53.050 0.022 0.000 0.879 268 N CB -0.556 37.947 38.487 0.027 0.000 1.098 268 N HN 0.417 nan 8.380 nan 0.000 0.444 269 N N -0.394 118.319 118.700 0.021 0.000 2.740 269 N HA -0.191 4.551 4.740 0.003 0.000 0.248 269 N C -1.331 174.195 175.510 0.026 0.000 1.062 269 N CA 0.224 53.291 53.050 0.027 0.000 0.704 269 N CB -1.270 37.241 38.487 0.041 0.000 0.968 269 N HN 0.472 nan 8.380 nan 0.000 0.547 270 I N -4.241 116.322 120.570 -0.012 0.000 2.740 270 I HA 0.436 4.608 4.170 0.003 0.000 0.303 270 I C 1.131 177.228 176.117 -0.032 0.000 1.044 270 I CA -0.884 60.386 61.300 -0.050 0.000 1.064 270 I CB 2.018 39.907 38.000 -0.184 0.000 1.249 270 I HN -0.060 nan 8.210 nan 0.000 0.433 271 E N 2.341 122.537 120.200 -0.008 0.000 2.076 271 E HA -0.036 4.316 4.350 0.003 0.000 0.190 271 E C -0.643 176.022 176.600 0.109 0.000 0.979 271 E CA 0.823 57.251 56.400 0.046 0.000 0.807 271 E CB 0.307 30.042 29.700 0.059 0.000 0.761 271 E HN 0.668 nan 8.360 nan 0.000 0.454 272 Y N 0.640 120.891 120.300 -0.082 0.000 2.359 272 Y HA 0.293 4.845 4.550 0.003 0.000 0.336 272 Y C -1.277 174.570 175.900 -0.089 0.000 1.098 272 Y CA -0.727 57.340 58.100 -0.054 0.000 1.272 272 Y CB 1.080 39.529 38.460 -0.019 0.000 1.112 272 Y HN -0.063 nan 8.280 nan 0.000 0.481 273 M N 7.567 126.974 119.600 -0.321 0.000 2.227 273 M HA 0.437 4.919 4.480 0.003 0.000 0.335 273 M C -1.628 174.451 176.300 -0.369 0.000 1.053 273 M CA -0.339 54.765 55.300 -0.327 0.000 0.973 273 M CB 0.841 33.279 32.600 -0.271 0.000 1.623 273 M HN 0.776 nan 8.290 nan 0.000 0.434 274 H N 3.418 122.306 119.070 -0.303 0.000 2.717 274 H HA 0.376 4.934 4.556 0.003 0.000 0.366 274 H C -1.692 173.603 175.328 -0.055 0.000 1.132 274 H CA -0.894 54.931 56.048 -0.372 0.000 1.180 274 H CB 0.633 30.040 29.762 -0.592 0.000 1.678 274 H HN 0.759 nan 8.280 nan 0.000 0.537 275 Y N 0.404 120.892 120.300 0.313 0.000 2.385 275 Y HA 0.389 4.940 4.550 0.003 0.000 0.346 275 Y C -0.346 175.581 175.900 0.046 0.000 1.270 275 Y CA -0.714 57.392 58.100 0.011 0.000 1.472 275 Y CB 0.539 38.965 38.460 -0.057 0.000 1.354 275 Y HN 0.650 nan 8.280 nan 0.000 0.611 276 E N 0.736 121.009 120.200 0.122 0.000 2.448 276 E HA 0.489 4.841 4.350 0.003 0.000 0.288 276 E C -1.313 175.317 176.600 0.050 0.000 0.936 276 E CA -0.734 55.753 56.400 0.145 0.000 0.809 276 E CB 1.576 31.346 29.700 0.116 0.000 1.408 276 E HN 0.901 nan 8.360 nan 0.000 0.393 277 A N 3.652 126.501 122.820 0.048 0.000 2.488 277 A HA 0.290 4.612 4.320 0.003 0.000 0.249 277 A C -0.017 177.553 177.584 -0.024 0.000 1.083 277 A CA 0.311 52.329 52.037 -0.031 0.000 0.768 277 A CB 0.416 19.367 19.000 -0.081 0.000 1.017 277 A HN 0.563 nan 8.150 nan 0.000 0.496 278 E N 1.110 121.313 120.200 0.004 0.000 2.366 278 E HA 0.365 4.716 4.350 0.003 0.000 0.278 278 E C -1.590 175.048 176.600 0.062 0.000 0.923 278 E CA -0.989 55.441 56.400 0.050 0.000 0.761 278 E CB 2.001 31.744 29.700 0.072 0.000 1.231 278 E HN 0.530 nan 8.360 nan 0.000 0.443 279 L N 1.994 123.272 121.223 0.092 0.000 2.326 279 L HA 0.323 4.664 4.340 0.003 0.000 0.278 279 L C -1.150 175.784 176.870 0.107 0.000 1.092 279 L CA -0.267 54.624 54.840 0.086 0.000 0.810 279 L CB 1.240 43.335 42.059 0.060 0.000 1.153 279 L HN 0.320 nan 8.230 nan 0.000 0.439 280 V N 5.895 125.879 119.914 0.117 0.000 2.448 280 V HA 0.457 4.578 4.120 0.003 0.000 0.295 280 V C -0.289 175.878 176.094 0.121 0.000 1.025 280 V CA -0.722 61.643 62.300 0.108 0.000 0.859 280 V CB 1.823 33.702 31.823 0.093 0.000 0.988 280 V HN 0.571 nan 8.190 nan 0.000 0.431 281 V N 5.587 125.554 119.914 0.088 0.000 2.481 281 V HA 0.478 4.599 4.120 0.003 0.000 0.286 281 V C -0.108 175.948 176.094 -0.063 0.000 1.042 281 V CA -0.488 61.811 62.300 -0.001 0.000 0.928 281 V CB 1.831 33.676 31.823 0.038 0.000 0.986 281 V HN 0.605 nan 8.190 nan 0.000 0.462 282 V N 5.514 125.325 119.914 -0.173 0.000 2.448 282 V HA 0.440 4.562 4.120 0.003 0.000 0.295 282 V C -0.027 175.999 176.094 -0.113 0.000 1.025 282 V CA -0.684 61.543 62.300 -0.122 0.000 0.859 282 V CB 1.744 33.452 31.823 -0.191 0.000 0.988 282 V HN 0.569 nan 8.190 nan 0.000 0.431 283 I N 3.745 124.293 120.570 -0.038 0.000 2.529 283 I HA 0.271 4.443 4.170 0.003 0.000 0.284 283 I C 1.357 177.471 176.117 -0.005 0.000 1.082 283 I CA 0.520 61.814 61.300 -0.010 0.000 1.406 283 I CB 1.043 39.058 38.000 0.025 0.000 1.405 283 I HN 0.787 nan 8.210 nan 0.000 0.548 284 G N 5.672 114.471 108.800 -0.002 0.000 2.944 284 G HA2 0.074 4.035 3.960 0.003 0.000 0.220 284 G HA3 0.074 4.035 3.960 0.003 0.000 0.220 284 G C 0.511 175.422 174.900 0.018 0.000 1.100 284 G CA -0.029 45.068 45.100 -0.006 0.000 0.780 284 G HN 0.524 nan 8.290 nan 0.000 0.539 285 K N 0.692 121.131 120.400 0.065 0.000 2.501 285 K HA 0.301 4.622 4.320 0.003 0.000 0.252 285 K C -0.832 175.894 176.600 0.209 0.000 0.934 285 K CA -0.703 55.641 56.287 0.095 0.000 0.797 285 K CB 1.870 34.358 32.500 -0.020 0.000 1.270 285 K HN 0.033 nan 8.250 nan 0.000 0.431 286 Q N 2.177 122.071 119.800 0.156 0.000 2.262 286 Q HA 0.143 4.485 4.340 0.003 0.000 0.298 286 Q C -1.322 174.767 176.000 0.148 0.000 1.083 286 Q CA 0.264 56.145 55.803 0.130 0.000 0.962 286 Q CB 0.564 29.355 28.738 0.089 0.000 1.104 286 Q HN 0.550 nan 8.270 nan 0.000 0.376 287 A N 4.807 127.624 122.820 -0.005 0.000 2.343 287 A HA 0.705 5.027 4.320 0.003 0.000 0.308 287 A C -1.110 176.328 177.584 -0.244 0.000 1.092 287 A CA -0.701 51.176 52.037 -0.266 0.000 0.751 287 A CB 1.514 20.217 19.000 -0.494 0.000 1.203 287 A HN 0.721 nan 8.150 nan 0.000 0.452 288 R N 2.464 122.817 120.500 -0.245 0.000 2.533 288 R HA 0.456 4.798 4.340 0.003 0.000 0.288 288 R C -0.711 175.468 176.300 -0.201 0.000 1.039 288 R CA -0.237 55.742 56.100 -0.201 0.000 0.909 288 R CB 0.462 30.689 30.300 -0.121 0.000 1.195 288 R HN 0.745 nan 8.270 nan 0.000 0.438 289 N N 1.752 120.326 118.700 -0.209 0.000 2.714 289 N HA -0.155 4.587 4.740 0.003 0.000 0.253 289 N C -1.115 174.284 175.510 -0.185 0.000 1.024 289 N CA 1.041 53.986 53.050 -0.175 0.000 0.726 289 N CB -0.921 37.497 38.487 -0.115 0.000 0.908 289 N HN 0.273 nan 8.380 nan 0.000 0.542 290 V N 0.784 120.542 119.914 -0.260 0.000 2.481 290 V HA 0.333 4.455 4.120 0.003 0.000 0.286 290 V C 1.040 177.028 176.094 -0.176 0.000 1.042 290 V CA -0.692 61.445 62.300 -0.271 0.000 0.928 290 V CB 1.851 33.338 31.823 -0.560 0.000 0.986 290 V HN 0.483 nan 8.190 nan 0.000 0.462 291 S N 2.715 118.356 115.700 -0.098 0.000 2.600 291 S HA 0.160 4.632 4.470 0.003 0.000 0.265 291 S C 1.060 175.633 174.600 -0.045 0.000 1.325 291 S CA 0.001 58.163 58.200 -0.063 0.000 1.002 291 S CB 0.970 64.156 63.200 -0.022 0.000 0.921 291 S HN 0.850 nan 8.310 nan 0.000 0.554 292 E N 1.139 121.319 120.200 -0.033 0.000 2.110 292 E HA -0.163 4.189 4.350 0.003 0.000 0.193 292 E C 2.056 178.679 176.600 0.038 0.000 0.988 292 E CA 1.141 57.543 56.400 0.004 0.000 0.804 292 E CB -0.544 29.175 29.700 0.032 0.000 0.745 292 E HN 0.851 nan 8.360 nan 0.000 0.458 293 A N 0.880 123.721 122.820 0.034 0.000 2.015 293 A HA -0.152 4.170 4.320 0.003 0.000 0.219 293 A C 1.499 179.119 177.584 0.061 0.000 1.163 293 A CA 1.616 53.680 52.037 0.045 0.000 0.646 293 A CB -0.102 18.919 19.000 0.034 0.000 0.806 293 A HN 0.244 nan 8.150 nan 0.000 0.448 294 D N -0.639 119.805 120.400 0.074 0.000 2.360 294 D HA 0.262 4.904 4.640 0.003 0.000 0.210 294 D C 1.966 178.395 176.300 0.215 0.000 1.047 294 D CA 0.817 54.897 54.000 0.133 0.000 0.854 294 D CB -0.051 40.851 40.800 0.170 0.000 0.936 294 D HN 0.382 nan 8.370 nan 0.000 0.514 295 A N 1.264 124.169 122.820 0.142 0.000 1.940 295 A HA -0.198 4.124 4.320 0.003 0.000 0.219 295 A C 2.033 179.748 177.584 0.219 0.000 1.176 295 A CA 1.196 53.323 52.037 0.150 0.000 0.631 295 A CB -0.372 18.663 19.000 0.060 0.000 0.814 295 A HN 0.083 nan 8.150 nan 0.000 0.446 296 M N 0.234 119.927 119.600 0.155 0.000 2.358 296 M HA -0.117 4.364 4.480 0.003 0.000 0.264 296 M C 0.884 177.229 176.300 0.075 0.000 1.064 296 M CA 1.045 56.416 55.300 0.119 0.000 1.093 296 M CB -1.480 31.186 32.600 0.110 0.000 1.401 296 M HN 0.333 nan 8.290 nan 0.000 0.440 297 D N -0.840 119.597 120.400 0.061 0.000 2.310 297 D HA -0.125 4.517 4.640 0.003 0.000 0.212 297 D C 1.146 177.260 176.300 -0.310 0.000 0.965 297 D CA 1.001 54.917 54.000 -0.140 0.000 0.879 297 D CB -0.244 40.407 40.800 -0.248 0.000 0.921 297 D HN 0.428 nan 8.370 nan 0.000 0.510 298 Y N -0.190 120.093 120.300 -0.028 0.000 2.485 298 Y HA 0.205 4.757 4.550 0.003 0.000 0.260 298 Y C 0.544 176.410 175.900 -0.058 0.000 1.173 298 Y CA -0.286 57.790 58.100 -0.040 0.000 1.252 298 Y CB 0.458 38.892 38.460 -0.043 0.000 1.123 298 Y HN -0.285 nan 8.280 nan 0.000 0.524 299 V N 0.232 120.157 119.914 0.018 0.000 2.481 299 V HA 0.402 4.523 4.120 0.003 0.000 0.286 299 V C 0.893 176.913 176.094 -0.123 0.000 1.042 299 V CA 0.047 62.301 62.300 -0.078 0.000 0.928 299 V CB 1.379 33.129 31.823 -0.123 0.000 0.986 299 V HN 0.331 nan 8.190 nan 0.000 0.462 300 A N 3.375 126.104 122.820 -0.152 0.000 1.911 300 A HA 0.660 4.982 4.320 0.003 0.000 0.212 300 A C 1.080 178.534 177.584 -0.217 0.000 1.189 300 A CA 1.131 53.082 52.037 -0.143 0.000 0.639 300 A CB -0.110 18.823 19.000 -0.111 0.000 0.839 300 A HN 1.348 nan 8.150 nan 0.000 0.449 301 G N -2.861 105.709 108.800 -0.383 0.000 2.360 301 G HA2 0.445 4.406 3.960 0.003 0.000 0.276 301 G HA3 0.445 4.406 3.960 0.003 0.000 0.276 301 G C -1.728 172.723 174.900 -0.747 0.000 1.256 301 G CA -0.541 44.247 45.100 -0.520 0.000 0.890 301 G HN 0.230 nan 8.290 nan 0.000 0.486 302 Y N -0.998 119.258 120.300 -0.074 0.000 2.512 302 Y HA 0.823 5.375 4.550 0.003 0.000 0.348 302 Y C 0.576 176.429 175.900 -0.078 0.000 0.990 302 Y CA -0.366 57.693 58.100 -0.067 0.000 1.033 302 Y CB 2.639 41.070 38.460 -0.048 0.000 1.259 302 Y HN 0.784 nan 8.280 nan 0.000 0.461 303 T N 0.291 114.898 114.554 0.088 0.000 2.681 303 T HA 0.712 5.064 4.350 0.003 0.000 0.296 303 T C -2.019 172.733 174.700 0.085 0.000 1.157 303 T CA -0.592 61.542 62.100 0.057 0.000 1.025 303 T CB 1.503 70.373 68.868 0.002 0.000 1.441 303 T HN 0.558 nan 8.240 nan 0.000 0.504 304 V N 1.523 121.484 119.914 0.080 0.000 2.823 304 V HA 0.844 4.966 4.120 0.003 0.000 0.312 304 V C -0.437 175.695 176.094 0.062 0.000 1.072 304 V CA -0.380 61.958 62.300 0.063 0.000 0.937 304 V CB 0.810 32.658 31.823 0.042 0.000 1.013 304 V HN 1.311 nan 8.190 nan 0.000 0.430 305 C N 4.099 123.425 119.300 0.044 0.000 2.971 305 C HA 0.735 5.197 4.460 0.003 0.000 0.310 305 C C -0.727 174.250 174.990 -0.022 0.000 1.285 305 C CA -0.748 58.286 59.018 0.026 0.000 1.593 305 C CB 1.757 29.523 27.740 0.044 0.000 2.076 305 C HN 0.901 nan 8.230 nan 0.000 0.472 306 N N 1.342 119.997 118.700 -0.074 0.000 2.569 306 N HA 0.264 5.006 4.740 0.003 0.000 0.254 306 N C -1.424 173.949 175.510 -0.228 0.000 1.004 306 N CA 0.146 53.064 53.050 -0.220 0.000 0.904 306 N CB 1.089 39.339 38.487 -0.396 0.000 1.165 306 N HN 0.914 nan 8.380 nan 0.000 0.513 307 D N 3.447 123.780 120.400 -0.111 0.000 2.631 307 D HA 0.097 4.739 4.640 0.003 0.000 0.227 307 D C -0.353 175.964 176.300 0.028 0.000 1.146 307 D CA -0.167 53.839 54.000 0.010 0.000 1.009 307 D CB -0.433 40.419 40.800 0.085 0.000 1.057 307 D HN 0.308 nan 8.370 nan 0.000 0.509 308 Y N 1.150 121.472 120.300 0.037 0.000 2.511 308 Y HA 0.326 4.877 4.550 0.003 0.000 0.347 308 Y C 0.961 176.771 175.900 -0.150 0.000 1.257 308 Y CA -0.082 57.983 58.100 -0.057 0.000 1.469 308 Y CB 0.736 39.168 38.460 -0.047 0.000 1.353 308 Y HN 0.327 nan 8.280 nan 0.000 0.617 309 A N 2.493 125.193 122.820 -0.201 0.000 2.422 309 A HA 0.648 4.970 4.320 0.003 0.000 0.302 309 A C -1.537 175.843 177.584 -0.341 0.000 1.041 309 A CA -0.726 51.128 52.037 -0.305 0.000 0.708 309 A CB 0.821 19.557 19.000 -0.440 0.000 1.257 309 A HN 0.480 nan 8.150 nan 0.000 0.414 310 I N 3.119 123.552 120.570 -0.229 0.000 2.256 310 I HA 0.231 4.402 4.170 0.003 0.000 0.294 310 I C 1.597 177.588 176.117 -0.210 0.000 1.127 310 I CA 0.060 61.182 61.300 -0.296 0.000 1.247 310 I CB 0.150 37.868 38.000 -0.470 0.000 1.460 310 I HN 1.017 nan 8.210 nan 0.000 0.511 311 R N 3.331 123.780 120.500 -0.085 0.000 2.127 311 R HA -0.189 4.152 4.340 0.003 0.000 0.238 311 R C 0.977 177.277 176.300 0.001 0.000 1.134 311 R CA 1.801 57.926 56.100 0.041 0.000 0.975 311 R CB 0.291 30.731 30.300 0.233 0.000 0.865 311 R HN 0.481 nan 8.270 nan 0.000 0.447 312 D N -0.404 119.950 120.400 -0.077 0.000 2.123 312 D HA -0.201 4.441 4.640 0.003 0.000 0.196 312 D C 1.065 177.432 176.300 0.113 0.000 0.992 312 D CA 1.299 55.276 54.000 -0.037 0.000 0.833 312 D CB -0.250 40.449 40.800 -0.168 0.000 0.954 312 D HN 0.328 nan 8.370 nan 0.000 0.455 313 Y N 0.345 120.632 120.300 -0.022 0.000 2.502 313 Y HA 0.228 4.780 4.550 0.003 0.000 0.295 313 Y C 0.666 176.544 175.900 -0.035 0.000 1.193 313 Y CA -0.547 57.527 58.100 -0.044 0.000 1.295 313 Y CB -1.138 37.265 38.460 -0.094 0.000 1.059 313 Y HN -0.032 nan 8.280 nan 0.000 0.514 314 L N 1.012 122.304 121.223 0.114 0.000 2.426 314 L HA 0.123 4.464 4.340 0.003 0.000 0.271 314 L C 0.411 177.323 176.870 0.070 0.000 1.169 314 L CA 0.561 55.439 54.840 0.064 0.000 0.836 314 L CB 0.613 42.695 42.059 0.039 0.000 1.112 314 L HN 0.172 nan 8.230 nan 0.000 0.465 315 E N 1.554 121.794 120.200 0.066 0.000 2.450 315 E HA 0.287 4.638 4.350 0.003 0.000 0.272 315 E C -0.794 175.842 176.600 0.060 0.000 0.967 315 E CA -0.915 55.539 56.400 0.090 0.000 0.818 315 E CB 1.177 30.966 29.700 0.149 0.000 1.401 315 E HN 0.435 nan 8.360 nan 0.000 0.450 316 N N 0.628 119.324 118.700 -0.007 0.000 2.451 316 N HA 0.157 4.899 4.740 0.003 0.000 0.264 316 N C -1.406 173.842 175.510 -0.436 0.000 1.167 316 N CA 0.202 53.197 53.050 -0.093 0.000 0.898 316 N CB 0.148 38.561 38.487 -0.124 0.000 1.176 316 N HN 0.295 nan 8.380 nan 0.000 0.507 317 Y N -0.314 120.039 120.300 0.089 0.000 2.326 317 Y HA 0.227 4.779 4.550 0.003 0.000 0.329 317 Y C -0.301 175.651 175.900 0.086 0.000 0.973 317 Y CA -1.029 57.084 58.100 0.022 0.000 1.162 317 Y CB 0.565 38.919 38.460 -0.176 0.000 1.147 317 Y HN 0.046 nan 8.280 nan 0.000 0.456 318 Y N 0.891 121.280 120.300 0.148 0.000 3.001 318 Y HA -0.282 4.270 4.550 0.003 0.000 0.199 318 Y C 0.693 176.579 175.900 -0.023 0.000 1.320 318 Y CA 0.012 58.156 58.100 0.074 0.000 0.974 318 Y CB -0.908 37.656 38.460 0.172 0.000 1.291 318 Y HN 0.585 nan 8.280 nan 0.000 0.465 319 R N 2.655 123.137 120.500 -0.031 0.000 2.349 319 R HA 0.392 4.734 4.340 0.003 0.000 0.299 319 R C -2.372 173.778 176.300 -0.250 0.000 1.027 319 R CA -1.683 54.322 56.100 -0.159 0.000 0.958 319 R CB 1.011 31.151 30.300 -0.266 0.000 1.047 319 R HN 0.018 nan 8.270 nan 0.000 0.468 320 P HA 0.051 nan 4.420 nan 0.000 0.275 320 P C -1.269 175.858 177.300 -0.288 0.000 1.227 320 P CA -0.332 62.566 63.100 -0.337 0.000 0.781 320 P CB 0.839 32.243 31.700 -0.494 0.000 0.906 321 N N 3.090 121.739 118.700 -0.084 0.000 2.458 321 N HA 0.139 4.880 4.740 0.003 0.000 0.271 321 N C 1.265 176.833 175.510 0.097 0.000 1.210 321 N CA -0.764 52.329 53.050 0.072 0.000 0.978 321 N CB 0.703 39.275 38.487 0.142 0.000 1.206 321 N HN 0.273 nan 8.380 nan 0.000 0.536 322 L N -0.363 121.015 121.223 0.258 0.000 2.127 322 L HA -0.102 4.239 4.340 0.003 0.000 0.211 322 L C 2.629 179.540 176.870 0.069 0.000 1.089 322 L CA 1.240 56.259 54.840 0.299 0.000 0.757 322 L CB -0.262 42.104 42.059 0.511 0.000 0.899 322 L HN 0.628 nan 8.230 nan 0.000 0.434 323 R N -0.680 119.654 120.500 -0.277 0.000 2.189 323 R HA -0.098 4.243 4.340 0.003 0.000 0.223 323 R C 1.945 178.043 176.300 -0.337 0.000 1.092 323 R CA 0.704 56.199 56.100 -1.009 0.000 0.989 323 R CB 0.166 29.969 30.300 -0.829 0.000 0.876 323 R HN 0.178 nan 8.270 nan 0.000 0.457 324 V N 0.051 119.904 119.914 -0.102 0.000 2.426 324 V HA -0.048 4.074 4.120 0.003 0.000 0.242 324 V C 1.757 177.857 176.094 0.009 0.000 1.036 324 V CA 1.326 63.614 62.300 -0.019 0.000 1.044 324 V CB -0.020 31.784 31.823 -0.032 0.000 0.688 324 V HN 0.137 nan 8.190 nan 0.000 0.462 325 K N -0.258 120.171 120.400 0.048 0.000 2.380 325 K HA 0.289 4.611 4.320 0.003 0.000 0.198 325 K C 0.659 177.388 176.600 0.216 0.000 1.070 325 K CA 0.231 56.608 56.287 0.150 0.000 1.040 325 K CB 1.070 33.684 32.500 0.190 0.000 0.903 325 K HN 0.368 nan 8.250 nan 0.000 0.549 326 S N 1.881 117.717 115.700 0.227 0.000 2.143 326 S HA 0.333 4.804 4.470 0.003 0.000 0.188 326 S C -0.176 174.606 174.600 0.303 0.000 1.431 326 S CA -0.559 57.795 58.200 0.258 0.000 1.253 326 S CB 0.579 63.953 63.200 0.290 0.000 1.137 326 S HN 0.090 nan 8.310 nan 0.000 0.457 327 R N 1.151 121.790 120.500 0.231 0.000 2.486 327 R HA 0.342 4.684 4.340 0.003 0.000 0.286 327 R C -0.934 175.462 176.300 0.160 0.000 0.999 327 R CA -0.978 55.269 56.100 0.244 0.000 0.993 327 R CB 0.489 30.888 30.300 0.164 0.000 1.084 327 R HN 0.221 nan 8.270 nan 0.000 0.487 328 D N 1.017 121.493 120.400 0.126 0.000 2.493 328 D HA 0.061 4.702 4.640 0.003 0.000 0.240 328 D C 1.338 177.679 176.300 0.068 0.000 1.142 328 D CA 1.364 55.408 54.000 0.073 0.000 0.872 328 D CB 0.601 41.424 40.800 0.038 0.000 1.173 328 D HN 0.805 nan 8.370 nan 0.000 0.467 329 G N 1.950 110.790 108.800 0.067 0.000 2.175 329 G HA2 -0.321 3.641 3.960 0.003 0.000 0.265 329 G HA3 -0.321 3.641 3.960 0.003 0.000 0.265 329 G C 0.793 175.757 174.900 0.107 0.000 0.979 329 G CA 0.053 45.196 45.100 0.071 0.000 0.663 329 G HN 0.465 nan 8.290 nan 0.000 0.533 330 L N 1.130 122.431 121.223 0.130 0.000 2.629 330 L HA 0.363 4.704 4.340 0.003 0.000 0.230 330 L C 1.031 178.075 176.870 0.289 0.000 1.151 330 L CA 1.264 56.231 54.840 0.212 0.000 0.924 330 L CB 0.519 42.664 42.059 0.144 0.000 1.137 330 L HN 0.163 nan 8.230 nan 0.000 0.457 331 T N 0.216 114.885 114.554 0.191 0.000 3.317 331 T HA 0.291 4.643 4.350 0.003 0.000 0.361 331 T C -2.569 172.190 174.700 0.099 0.000 1.499 331 T CA -1.195 60.985 62.100 0.133 0.000 1.529 331 T CB 0.879 69.808 68.868 0.102 0.000 0.997 331 T HN -0.212 nan 8.240 nan 0.000 0.624 332 P HA 0.242 nan 4.420 nan 0.000 0.266 332 P C -0.485 176.843 177.300 0.047 0.000 1.195 332 P CA -0.146 63.002 63.100 0.081 0.000 0.768 332 P CB 0.498 32.257 31.700 0.099 0.000 0.838 333 M N 2.941 122.570 119.600 0.048 0.000 2.371 333 M HA 0.285 4.767 4.480 0.003 0.000 0.287 333 M C -1.391 174.952 176.300 0.073 0.000 1.149 333 M CA -0.874 54.463 55.300 0.061 0.000 0.929 333 M CB 1.444 34.080 32.600 0.060 0.000 1.683 333 M HN 0.081 nan 8.290 nan 0.000 0.470 334 L N 2.968 124.254 121.223 0.105 0.000 2.490 334 L HA 0.120 4.462 4.340 0.003 0.000 0.274 334 L C 1.292 178.274 176.870 0.188 0.000 1.201 334 L CA 0.040 54.949 54.840 0.116 0.000 0.869 334 L CB 1.254 43.374 42.059 0.102 0.000 1.123 334 L HN 0.959 nan 8.230 nan 0.000 0.484 335 S N -0.587 115.191 115.700 0.131 0.000 2.593 335 S HA 0.020 4.492 4.470 0.003 0.000 0.217 335 S C 0.636 175.392 174.600 0.260 0.000 0.966 335 S CA -0.075 58.211 58.200 0.142 0.000 0.914 335 S CB -0.365 62.864 63.200 0.049 0.000 0.776 335 S HN 0.766 nan 8.310 nan 0.000 0.523 336 T N -0.141 114.528 114.554 0.193 0.000 2.945 336 T HA 0.765 5.117 4.350 0.003 0.000 0.286 336 T C -0.447 174.276 174.700 0.038 0.000 1.025 336 T CA -0.919 61.249 62.100 0.113 0.000 1.039 336 T CB 1.166 70.072 68.868 0.064 0.000 1.068 336 T HN 0.213 nan 8.240 nan 0.000 0.497 337 I N 1.187 121.738 120.570 -0.032 0.000 2.509 337 I HA 0.420 4.592 4.170 0.003 0.000 0.293 337 I C -0.589 175.511 176.117 -0.028 0.000 1.020 337 I CA -1.395 59.844 61.300 -0.101 0.000 1.088 337 I CB 2.461 40.341 38.000 -0.201 0.000 1.267 337 I HN 0.437 nan 8.210 nan 0.000 0.430 338 V N 7.834 127.754 119.914 0.010 0.000 2.461 338 V HA 0.256 4.378 4.120 0.003 0.000 0.275 338 V C -1.966 174.155 176.094 0.045 0.000 1.047 338 V CA -1.525 60.803 62.300 0.046 0.000 0.955 338 V CB 0.903 32.776 31.823 0.083 0.000 0.988 338 V HN 0.543 nan 8.190 nan 0.000 0.471 339 P HA 0.097 nan 4.420 nan 0.000 0.269 339 P C 0.500 177.834 177.300 0.057 0.000 1.215 339 P CA -0.401 62.701 63.100 0.003 0.000 0.780 339 P CB 0.585 32.285 31.700 0.000 0.000 0.898 340 K N 2.354 122.764 120.400 0.017 0.000 2.209 340 K HA -0.163 4.158 4.320 0.003 0.000 0.204 340 K C 1.071 177.747 176.600 0.127 0.000 1.048 340 K CA 1.300 57.662 56.287 0.126 0.000 0.940 340 K CB -0.298 32.217 32.500 0.026 0.000 0.729 340 K HN 0.254 nan 8.250 nan 0.000 0.451 341 E N 1.354 121.590 120.200 0.061 0.000 2.204 341 E HA -0.149 4.203 4.350 0.003 0.000 0.195 341 E C 1.958 178.586 176.600 0.047 0.000 0.990 341 E CA 1.313 57.740 56.400 0.045 0.000 0.821 341 E CB -0.385 29.328 29.700 0.022 0.000 0.750 341 E HN 0.522 nan 8.360 nan 0.000 0.477 342 A N 1.191 124.045 122.820 0.056 0.000 2.016 342 A HA 0.036 4.357 4.320 0.003 0.000 0.217 342 A C 1.250 178.854 177.584 0.033 0.000 1.162 342 A CA 0.340 52.402 52.037 0.041 0.000 0.662 342 A CB 0.070 19.095 19.000 0.040 0.000 0.812 342 A HN 0.085 nan 8.150 nan 0.000 0.450 343 I N 1.317 121.919 120.570 0.052 0.000 2.377 343 I HA 0.194 4.366 4.170 0.003 0.000 0.282 343 I C -1.892 174.221 176.117 -0.006 0.000 1.091 343 I CA -2.122 59.169 61.300 -0.015 0.000 1.207 343 I CB 0.778 38.713 38.000 -0.108 0.000 1.429 343 I HN 0.108 nan 8.210 nan 0.000 0.491 344 P HA -0.009 nan 4.420 nan 0.000 0.233 344 P C -0.085 177.215 177.300 -0.000 0.000 1.167 344 P CA 0.861 63.969 63.100 0.012 0.000 0.770 344 P CB 0.346 32.052 31.700 0.010 0.000 0.837 345 D N -1.151 119.222 120.400 -0.045 0.000 2.656 345 D HA 0.126 4.768 4.640 0.003 0.000 0.303 345 D C -2.170 174.054 176.300 -0.127 0.000 1.199 345 D CA -1.809 52.167 54.000 -0.041 0.000 0.797 345 D CB 0.583 41.367 40.800 -0.025 0.000 1.170 345 D HN 0.088 nan 8.370 nan 0.000 0.509 346 P HA -0.103 nan 4.420 nan 0.000 0.226 346 P C 0.269 177.270 177.300 -0.500 0.000 1.153 346 P CA 0.783 63.594 63.100 -0.481 0.000 0.777 346 P CB -0.019 31.311 31.700 -0.616 0.000 0.794 347 H N -1.025 117.991 119.070 -0.090 0.000 2.567 347 H HA 0.189 4.746 4.556 0.003 0.000 0.294 347 H C 0.899 176.192 175.328 -0.059 0.000 1.050 347 H CA 0.105 56.111 56.048 -0.070 0.000 1.168 347 H CB -0.513 29.216 29.762 -0.055 0.000 1.422 347 H HN 0.062 nan 8.280 nan 0.000 0.562 348 N N 0.389 119.076 118.700 -0.022 0.000 2.241 348 N HA 0.115 4.856 4.740 0.003 0.000 0.238 348 N C -1.054 174.436 175.510 -0.034 0.000 1.244 348 N CA -0.027 53.014 53.050 -0.015 0.000 0.880 348 N CB 0.516 38.996 38.487 -0.013 0.000 1.179 348 N HN 0.153 nan 8.380 nan 0.000 0.513 349 L N 0.511 121.702 121.223 -0.053 0.000 2.309 349 L HA 0.492 4.834 4.340 0.003 0.000 0.282 349 L C 0.054 176.914 176.870 -0.016 0.000 1.036 349 L CA -0.695 54.113 54.840 -0.054 0.000 0.806 349 L CB 1.774 43.773 42.059 -0.100 0.000 1.220 349 L HN -0.037 nan 8.230 nan 0.000 0.429 350 T N 3.856 118.401 114.554 -0.014 0.000 2.806 350 T HA 0.554 4.906 4.350 0.003 0.000 0.290 350 T C -0.207 174.484 174.700 -0.016 0.000 0.966 350 T CA -0.386 61.710 62.100 -0.007 0.000 1.060 350 T CB 0.793 69.656 68.868 -0.009 0.000 0.927 350 T HN 0.152 nan 8.240 nan 0.000 0.485 351 L N 4.028 125.235 121.223 -0.027 0.000 2.317 351 L HA 0.711 5.053 4.340 0.003 0.000 0.281 351 L C 0.320 177.122 176.870 -0.113 0.000 1.024 351 L CA -0.583 54.222 54.840 -0.059 0.000 0.810 351 L CB 1.222 43.238 42.059 -0.071 0.000 1.240 351 L HN 0.466 nan 8.230 nan 0.000 0.427 352 R N 0.444 120.856 120.500 -0.147 0.000 2.725 352 R HA 0.791 5.132 4.340 0.003 0.000 0.277 352 R C -1.185 174.900 176.300 -0.358 0.000 0.987 352 R CA -0.708 55.214 56.100 -0.297 0.000 0.901 352 R CB 2.364 32.430 30.300 -0.390 0.000 1.207 352 R HN 0.518 nan 8.270 nan 0.000 0.463 353 T N 2.195 116.436 114.554 -0.521 0.000 2.807 353 T HA 0.536 4.887 4.350 0.003 0.000 0.279 353 T C -0.953 173.328 174.700 -0.698 0.000 0.993 353 T CA -0.485 61.276 62.100 -0.565 0.000 0.970 353 T CB 0.567 68.937 68.868 -0.830 0.000 0.950 353 T HN 0.196 nan 8.240 nan 0.000 0.441 354 F N 1.429 121.235 119.950 -0.241 0.000 2.458 354 F HA 0.638 5.167 4.527 0.003 0.000 0.330 354 F C 0.038 175.741 175.800 -0.162 0.000 1.082 354 F CA -1.005 56.897 58.000 -0.164 0.000 0.995 354 F CB 1.514 40.456 39.000 -0.096 0.000 1.170 354 F HN 0.156 nan 8.300 nan 0.000 0.478 355 V N 3.072 123.031 119.914 0.074 0.000 2.376 355 V HA 0.265 4.387 4.120 0.003 0.000 0.287 355 V C -0.294 175.851 176.094 0.085 0.000 1.015 355 V CA -1.205 61.137 62.300 0.070 0.000 0.834 355 V CB 1.019 32.885 31.823 0.072 0.000 1.001 355 V HN 0.884 nan 8.190 nan 0.000 0.428 356 N N 4.003 122.745 118.700 0.071 0.000 2.714 356 N HA -0.231 4.511 4.740 0.003 0.000 0.250 356 N C 1.200 176.734 175.510 0.039 0.000 1.117 356 N CA 1.589 54.666 53.050 0.046 0.000 0.719 356 N CB -1.066 37.445 38.487 0.041 0.000 1.081 356 N HN 1.528 nan 8.380 nan 0.000 0.557 357 G N -0.487 108.345 108.800 0.054 0.000 2.213 357 G HA2 -0.333 3.628 3.960 0.003 0.000 0.236 357 G HA3 -0.333 3.628 3.960 0.003 0.000 0.236 357 G C -0.171 174.819 174.900 0.150 0.000 0.991 357 G CA 0.551 45.663 45.100 0.019 0.000 0.629 357 G HN 0.634 nan 8.290 nan 0.000 0.517 358 E N 0.104 120.409 120.200 0.174 0.000 2.349 358 E HA 0.523 4.875 4.350 0.003 0.000 0.265 358 E C -0.264 176.479 176.600 0.238 0.000 1.064 358 E CA -0.848 55.651 56.400 0.165 0.000 0.886 358 E CB 0.721 30.473 29.700 0.087 0.000 1.036 358 E HN 0.324 nan 8.360 nan 0.000 0.413 359 L N 4.712 126.010 121.223 0.125 0.000 2.264 359 L HA 0.279 4.621 4.340 0.003 0.000 0.289 359 L C 0.513 177.288 176.870 -0.157 0.000 1.044 359 L CA 0.288 55.033 54.840 -0.159 0.000 0.807 359 L CB 0.632 42.608 42.059 -0.138 0.000 1.192 359 L HN 0.609 nan 8.230 nan 0.000 0.425 360 R N 2.593 122.943 120.500 -0.252 0.000 2.435 360 R HA 0.226 4.568 4.340 0.003 0.000 0.221 360 R C -0.277 175.964 176.300 -0.098 0.000 0.885 360 R CA -0.016 56.012 56.100 -0.119 0.000 1.018 360 R CB 0.841 31.104 30.300 -0.062 0.000 1.259 360 R HN 0.721 nan 8.270 nan 0.000 0.597 361 Q N 0.735 120.393 119.800 -0.237 0.000 2.315 361 Q HA 0.295 4.636 4.340 0.003 0.000 0.273 361 Q C -1.830 174.034 176.000 -0.227 0.000 1.053 361 Q CA -0.453 55.259 55.803 -0.151 0.000 0.817 361 Q CB 2.675 31.393 28.738 -0.034 0.000 1.326 361 Q HN -0.029 nan 8.270 nan 0.000 0.423 362 Q N 1.775 121.480 119.800 -0.159 0.000 2.353 362 Q HA 0.751 5.093 4.340 0.003 0.000 0.275 362 Q C -1.690 174.243 176.000 -0.112 0.000 1.029 362 Q CA -0.463 55.251 55.803 -0.149 0.000 0.848 362 Q CB 2.233 30.892 28.738 -0.132 0.000 1.390 362 Q HN 0.867 nan 8.270 nan 0.000 0.401 363 G N 0.458 109.203 108.800 -0.092 0.000 2.548 363 G HA2 0.542 4.504 3.960 0.003 0.000 0.301 363 G HA3 0.542 4.504 3.960 0.003 0.000 0.301 363 G C -1.716 173.197 174.900 0.022 0.000 1.349 363 G CA -0.074 44.997 45.100 -0.047 0.000 0.792 363 G HN 0.465 nan 8.290 nan 0.000 0.481 364 T N -1.724 112.894 114.554 0.107 0.000 2.912 364 T HA 0.514 4.866 4.350 0.003 0.000 0.299 364 T C 1.504 176.309 174.700 0.174 0.000 1.052 364 T CA 0.754 62.917 62.100 0.106 0.000 0.996 364 T CB 1.380 70.276 68.868 0.047 0.000 1.070 364 T HN 1.306 nan 8.240 nan 0.000 0.465 365 T N 1.414 116.028 114.554 0.099 0.000 3.098 365 T HA 0.089 4.440 4.350 0.003 0.000 0.266 365 T C 2.103 176.796 174.700 -0.012 0.000 1.145 365 T CA 0.881 62.989 62.100 0.014 0.000 1.092 365 T CB -0.399 68.444 68.868 -0.041 0.000 0.908 365 T HN 0.697 nan 8.240 nan 0.000 0.526 366 A N 1.791 124.619 122.820 0.013 0.000 2.125 366 A HA -0.052 4.270 4.320 0.003 0.000 0.219 366 A C 1.867 179.419 177.584 -0.053 0.000 1.156 366 A CA 1.285 53.325 52.037 0.005 0.000 0.671 366 A CB -0.370 18.639 19.000 0.015 0.000 0.794 366 A HN 0.479 nan 8.150 nan 0.000 0.459 367 D N -0.573 119.764 120.400 -0.105 0.000 2.363 367 D HA 0.198 4.840 4.640 0.003 0.000 0.214 367 D C 0.084 176.141 176.300 -0.406 0.000 1.093 367 D CA -0.110 53.779 54.000 -0.186 0.000 0.837 367 D CB -0.009 40.719 40.800 -0.119 0.000 0.948 367 D HN 0.369 nan 8.370 nan 0.000 0.507 368 L N 1.266 122.196 121.223 -0.487 0.000 2.601 368 L HA -0.004 4.338 4.340 0.003 0.000 0.277 368 L C 1.844 178.500 176.870 -0.356 0.000 1.219 368 L CA -0.111 54.425 54.840 -0.505 0.000 0.915 368 L CB 0.774 42.681 42.059 -0.253 0.000 1.160 368 L HN -0.107 nan 8.230 nan 0.000 0.494 369 I N 2.390 122.725 120.570 -0.393 0.000 2.162 369 I HA -0.151 4.021 4.170 0.003 0.000 0.238 369 I C 0.445 176.139 176.117 -0.704 0.000 1.076 369 I CA 1.072 62.047 61.300 -0.542 0.000 1.353 369 I CB -0.032 37.587 38.000 -0.636 0.000 1.063 369 I HN 0.312 nan 8.210 nan 0.000 0.408 370 F N 2.107 121.877 119.950 -0.299 0.000 2.404 370 F HA 0.211 4.739 4.527 0.003 0.000 0.358 370 F C 1.058 176.771 175.800 -0.145 0.000 1.120 370 F CA -1.030 56.744 58.000 -0.377 0.000 1.144 370 F CB 0.448 39.259 39.000 -0.314 0.000 1.133 370 F HN -0.032 nan 8.300 nan 0.000 0.495 371 S N 1.766 117.490 115.700 0.039 0.000 2.608 371 S HA 0.237 4.708 4.470 0.003 0.000 0.261 371 S C 1.156 175.946 174.600 0.316 0.000 1.314 371 S CA -0.822 57.462 58.200 0.141 0.000 0.992 371 S CB 1.067 64.221 63.200 -0.077 0.000 0.935 371 S HN 0.367 nan 8.310 nan 0.000 0.564 372 V N 2.296 122.498 119.914 0.480 0.000 2.233 372 V HA -0.091 4.030 4.120 0.003 0.000 0.247 372 V C -0.437 175.799 176.094 0.236 0.000 1.050 372 V CA 2.099 64.579 62.300 0.301 0.000 1.010 372 V CB -1.928 30.040 31.823 0.241 0.000 0.637 372 V HN 0.815 nan 8.190 nan 0.000 0.444 373 P HA -0.180 nan 4.420 nan 0.000 0.218 373 P C 1.744 179.137 177.300 0.155 0.000 1.149 373 P CA 1.483 64.679 63.100 0.160 0.000 0.817 373 P CB -0.176 31.610 31.700 0.145 0.000 0.785 374 F N 1.060 121.046 119.950 0.060 0.000 2.134 374 F HA -0.150 4.378 4.527 0.003 0.000 0.299 374 F C 2.186 178.018 175.800 0.053 0.000 1.097 374 F CA 1.383 59.421 58.000 0.062 0.000 1.264 374 F CB -1.000 38.055 39.000 0.091 0.000 1.001 374 F HN -0.299 nan 8.300 nan 0.000 0.479 375 L N -0.130 121.297 121.223 0.340 0.000 2.042 375 L HA -0.254 4.088 4.340 0.003 0.000 0.210 375 L C 2.488 179.352 176.870 -0.009 0.000 1.076 375 L CA 1.548 56.484 54.840 0.160 0.000 0.749 375 L CB -0.743 41.391 42.059 0.125 0.000 0.893 375 L HN 0.187 nan 8.230 nan 0.000 0.432 376 I N -0.266 120.281 120.570 -0.038 0.000 2.202 376 I HA -0.268 3.904 4.170 0.003 0.000 0.242 376 I C 2.816 178.811 176.117 -0.203 0.000 1.091 376 I CA 1.150 62.370 61.300 -0.135 0.000 1.368 376 I CB -0.444 37.510 38.000 -0.076 0.000 1.058 376 I HN 0.192 nan 8.210 nan 0.000 0.410 377 A N 0.173 122.888 122.820 -0.175 0.000 1.908 377 A HA -0.302 4.019 4.320 0.003 0.000 0.218 377 A C 2.302 179.727 177.584 -0.265 0.000 1.181 377 A CA 1.848 53.749 52.037 -0.227 0.000 0.627 377 A CB -1.081 17.791 19.000 -0.213 0.000 0.818 377 A HN 0.558 nan 8.150 nan 0.000 0.445 378 Y N 0.435 120.481 120.300 -0.423 0.000 2.133 378 Y HA -0.132 4.420 4.550 0.003 0.000 0.287 378 Y C 1.970 177.703 175.900 -0.278 0.000 1.134 378 Y CA 1.885 59.759 58.100 -0.377 0.000 1.133 378 Y CB -0.355 37.864 38.460 -0.401 0.000 0.987 378 Y HN 0.202 nan 8.280 nan 0.000 0.502 379 L N -0.052 120.947 121.223 -0.374 0.000 2.046 379 L HA -0.219 4.123 4.340 0.003 0.000 0.208 379 L C 2.658 178.954 176.870 -0.956 0.000 1.077 379 L CA 1.789 56.132 54.840 -0.829 0.000 0.747 379 L CB -0.917 40.697 42.059 -0.741 0.000 0.896 379 L HN 0.397 nan 8.230 nan 0.000 0.432 380 S N -1.351 114.000 115.700 -0.581 0.000 2.522 380 S HA -0.140 4.332 4.470 0.003 0.000 0.227 380 S C 1.782 176.143 174.600 -0.399 0.000 0.986 380 S CA 0.542 58.461 58.200 -0.468 0.000 0.929 380 S CB -0.199 62.776 63.200 -0.375 0.000 0.769 380 S HN 0.401 nan 8.310 nan 0.000 0.529 381 E N 1.506 121.470 120.200 -0.394 0.000 2.204 381 E HA -0.111 4.240 4.350 0.003 0.000 0.194 381 E C 1.125 177.629 176.600 -0.161 0.000 0.989 381 E CA 1.147 57.403 56.400 -0.241 0.000 0.824 381 E CB -0.084 29.497 29.700 -0.198 0.000 0.756 381 E HN 0.869 nan 8.360 nan 0.000 0.477 382 F N -0.723 119.050 119.950 -0.295 0.000 2.817 382 F HA 0.377 4.905 4.527 0.002 0.000 0.333 382 F C 0.340 175.993 175.800 -0.244 0.000 1.085 382 F CA -0.773 57.063 58.000 -0.274 0.000 1.170 382 F CB 0.095 38.909 39.000 -0.311 0.000 1.066 382 F HN -0.189 nan 8.300 nan 0.000 0.564 383 M N -0.025 119.241 119.600 -0.558 0.000 2.465 383 M HA 0.507 4.988 4.480 0.003 0.000 0.284 383 M C -1.210 174.920 176.300 -0.284 0.000 1.212 383 M CA -0.724 54.370 55.300 -0.343 0.000 0.910 383 M CB 1.870 34.292 32.600 -0.297 0.000 1.725 383 M HN -0.206 nan 8.290 nan 0.000 0.477 384 T N 3.682 118.151 114.554 -0.143 0.000 2.834 384 T HA 0.441 4.793 4.350 0.003 0.000 0.298 384 T C -0.029 174.642 174.700 -0.049 0.000 0.966 384 T CA -0.225 61.821 62.100 -0.090 0.000 1.141 384 T CB -0.087 68.772 68.868 -0.014 0.000 0.905 384 T HN 0.447 nan 8.240 nan 0.000 0.535 385 L N 4.460 125.634 121.223 -0.082 0.000 2.292 385 L HA 0.459 4.801 4.340 0.003 0.000 0.284 385 L C 0.428 177.321 176.870 0.038 0.000 1.065 385 L CA -0.694 54.132 54.840 -0.024 0.000 0.806 385 L CB 0.638 42.633 42.059 -0.106 0.000 1.175 385 L HN 0.606 nan 8.230 nan 0.000 0.431 386 N N 2.618 121.368 118.700 0.083 0.000 2.292 386 N HA 0.451 5.193 4.740 0.003 0.000 0.303 386 N C -2.706 172.862 175.510 0.097 0.000 1.140 386 N CA -1.506 51.617 53.050 0.123 0.000 0.788 386 N CB 1.662 40.278 38.487 0.215 0.000 1.361 386 N HN 0.313 nan 8.380 nan 0.000 0.489 387 P HA 0.034 nan 4.420 nan 0.000 0.262 387 P C 0.689 178.039 177.300 0.084 0.000 1.182 387 P CA 1.076 64.227 63.100 0.084 0.000 0.761 387 P CB 0.421 32.174 31.700 0.089 0.000 0.795 388 G N 2.212 111.053 108.800 0.067 0.000 2.254 388 G HA2 -0.182 3.780 3.960 0.003 0.000 0.225 388 G HA3 -0.182 3.780 3.960 0.003 0.000 0.225 388 G C -0.022 174.906 174.900 0.047 0.000 1.003 388 G CA -0.349 44.799 45.100 0.081 0.000 0.622 388 G HN 0.495 nan 8.290 nan 0.000 0.507 389 D N 1.057 121.477 120.400 0.034 0.000 2.423 389 D HA 0.538 5.179 4.640 0.003 0.000 0.238 389 D C 0.793 177.148 176.300 0.092 0.000 1.142 389 D CA 0.734 54.768 54.000 0.057 0.000 0.884 389 D CB 0.608 41.496 40.800 0.146 0.000 1.199 389 D HN 0.396 nan 8.370 nan 0.000 0.438 390 M N 1.280 120.955 119.600 0.126 0.000 2.393 390 M HA 0.465 4.946 4.480 0.003 0.000 0.299 390 M C -0.704 175.709 176.300 0.188 0.000 1.103 390 M CA -0.522 54.849 55.300 0.118 0.000 0.910 390 M CB 2.315 34.975 32.600 0.101 0.000 1.659 390 M HN 0.094 nan 8.290 nan 0.000 0.445 391 I N 2.247 122.892 120.570 0.126 0.000 2.411 391 I HA 0.529 4.701 4.170 0.003 0.000 0.284 391 I C -0.202 175.966 176.117 0.084 0.000 1.012 391 I CA -0.772 60.598 61.300 0.116 0.000 1.119 391 I CB 1.711 39.736 38.000 0.042 0.000 1.261 391 I HN 0.760 nan 8.210 nan 0.000 0.448 392 A N 3.745 126.603 122.820 0.064 0.000 2.302 392 A HA 0.418 4.740 4.320 0.003 0.000 0.295 392 A C 1.085 178.712 177.584 0.072 0.000 1.235 392 A CA -0.323 51.748 52.037 0.058 0.000 0.876 392 A CB -0.015 19.000 19.000 0.025 0.000 1.133 392 A HN 0.832 nan 8.150 nan 0.000 0.533 393 T N 0.050 114.670 114.554 0.109 0.000 3.107 393 T HA 0.484 4.836 4.350 0.003 0.000 0.249 393 T C 0.968 175.787 174.700 0.197 0.000 1.096 393 T CA 0.605 62.782 62.100 0.128 0.000 1.012 393 T CB -0.496 68.441 68.868 0.115 0.000 0.977 393 T HN 2.332 nan 8.240 nan 0.000 0.527 394 G N -0.301 108.632 108.800 0.221 0.000 2.434 394 G HA2 0.234 4.196 3.960 0.003 0.000 0.671 394 G HA3 0.234 4.196 3.960 0.003 0.000 0.671 394 G C -0.791 174.279 174.900 0.283 0.000 1.280 394 G CA -0.440 44.828 45.100 0.280 0.000 0.975 394 G HN 0.547 nan 8.290 nan 0.000 0.510 395 T N 1.992 116.613 114.554 0.112 0.000 2.912 395 T HA 0.792 5.144 4.350 0.003 0.000 0.299 395 T C -2.542 171.750 174.700 -0.680 0.000 1.052 395 T CA -0.664 61.265 62.100 -0.286 0.000 0.996 395 T CB 2.304 71.126 68.868 -0.076 0.000 1.070 395 T HN 0.592 nan 8.240 nan 0.000 0.465 396 P HA 0.342 nan 4.420 nan 0.000 0.277 396 P C -0.556 176.575 177.300 -0.282 0.000 1.271 396 P CA -0.609 62.039 63.100 -0.754 0.000 0.795 396 P CB 0.671 31.980 31.700 -0.651 0.000 1.101 397 K N -0.708 119.598 120.400 -0.157 0.000 2.397 397 K HA 0.334 4.656 4.320 0.003 0.000 0.265 397 K C 0.816 177.371 176.600 -0.075 0.000 0.982 397 K CA 1.119 57.351 56.287 -0.091 0.000 0.931 397 K CB -0.540 31.926 32.500 -0.057 0.000 0.943 397 K HN 0.907 nan 8.250 nan 0.000 0.501 398 G N 1.428 110.198 108.800 -0.049 0.000 2.462 398 G HA2 -0.113 3.849 3.960 0.003 0.000 0.124 398 G HA3 -0.113 3.849 3.960 0.003 0.000 0.124 398 G C -0.502 174.434 174.900 0.060 0.000 1.062 398 G CA -0.804 44.298 45.100 0.003 0.000 0.764 398 G HN 0.320 nan 8.290 nan 0.000 0.485 399 L N 1.220 122.394 121.223 -0.082 0.000 2.334 399 L HA 0.831 5.173 4.340 0.003 0.000 0.277 399 L C 0.761 177.519 176.870 -0.187 0.000 1.075 399 L CA -0.217 54.437 54.840 -0.309 0.000 0.804 399 L CB 1.749 43.494 42.059 -0.522 0.000 1.174 399 L HN 0.590 nan 8.230 nan 0.000 0.438 400 S N -0.236 115.249 115.700 -0.359 0.000 2.588 400 S HA 0.322 4.794 4.470 0.003 0.000 0.269 400 S C -1.226 173.189 174.600 -0.308 0.000 1.157 400 S CA -1.112 57.016 58.200 -0.121 0.000 0.824 400 S CB 1.946 65.197 63.200 0.085 0.000 1.126 400 S HN 0.606 nan 8.310 nan 0.000 0.464 401 D N 0.355 120.594 120.400 -0.268 0.000 2.372 401 D HA 0.466 5.108 4.640 0.003 0.000 0.243 401 D C -0.071 176.168 176.300 -0.101 0.000 1.121 401 D CA 0.098 53.896 54.000 -0.337 0.000 0.898 401 D CB 1.143 41.836 40.800 -0.178 0.000 1.202 401 D HN 0.945 nan 8.370 nan 0.000 0.428 402 V N 1.383 121.239 119.914 -0.097 0.000 2.925 402 V HA 0.818 4.940 4.120 0.003 0.000 0.311 402 V C -0.403 175.660 176.094 -0.051 0.000 1.104 402 V CA -0.850 61.448 62.300 -0.004 0.000 0.954 402 V CB 1.282 33.163 31.823 0.097 0.000 1.022 402 V HN 0.532 nan 8.190 nan 0.000 0.427 403 V N 0.059 119.958 119.914 -0.025 0.000 3.130 403 V HA 0.840 4.961 4.120 0.003 0.000 0.310 403 V C -2.969 173.109 176.094 -0.027 0.000 1.158 403 V CA -2.830 59.449 62.300 -0.036 0.000 1.029 403 V CB 1.817 33.629 31.823 -0.019 0.000 1.057 403 V HN 0.767 nan 8.190 nan 0.000 0.436 404 P HA 0.339 nan 4.420 nan 0.000 0.264 404 P C 1.002 178.297 177.300 -0.008 0.000 1.183 404 P CA 2.078 65.164 63.100 -0.024 0.000 0.763 404 P CB 0.723 32.410 31.700 -0.022 0.000 0.807 405 G N 2.097 110.895 108.800 -0.003 0.000 2.299 405 G HA2 -0.218 3.744 3.960 0.003 0.000 0.237 405 G HA3 -0.218 3.744 3.960 0.003 0.000 0.237 405 G C 0.015 174.923 174.900 0.014 0.000 1.027 405 G CA -0.186 44.917 45.100 0.005 0.000 0.619 405 G HN 0.522 nan 8.290 nan 0.000 0.513 406 D N 1.551 121.961 120.400 0.018 0.000 2.533 406 D HA 0.382 5.024 4.640 0.003 0.000 0.236 406 D C 0.507 176.835 176.300 0.047 0.000 1.137 406 D CA 0.574 54.596 54.000 0.036 0.000 0.867 406 D CB 0.834 41.662 40.800 0.046 0.000 1.170 406 D HN 0.573 nan 8.370 nan 0.000 0.474 407 E N 1.805 122.035 120.200 0.051 0.000 2.081 407 E HA 0.326 4.677 4.350 0.003 0.000 0.276 407 E C -1.231 175.416 176.600 0.078 0.000 0.950 407 E CA -0.706 55.729 56.400 0.058 0.000 0.776 407 E CB 0.691 30.413 29.700 0.036 0.000 1.094 407 E HN 0.076 nan 8.360 nan 0.000 0.402 408 V N 5.324 125.303 119.914 0.109 0.000 2.370 408 V HA 0.276 4.398 4.120 0.003 0.000 0.279 408 V C -0.243 175.897 176.094 0.078 0.000 1.029 408 V CA -0.738 61.628 62.300 0.110 0.000 0.870 408 V CB 1.398 33.352 31.823 0.219 0.000 0.984 408 V HN 0.457 nan 8.190 nan 0.000 0.451 409 V N 6.032 125.985 119.914 0.065 0.000 2.409 409 V HA 0.475 4.597 4.120 0.003 0.000 0.291 409 V C -0.106 176.023 176.094 0.058 0.000 1.020 409 V CA -0.667 61.683 62.300 0.083 0.000 0.848 409 V CB 1.901 33.796 31.823 0.119 0.000 0.990 409 V HN 0.734 nan 8.190 nan 0.000 0.430 410 V N 1.881 121.801 119.914 0.009 0.000 2.472 410 V HA 0.789 4.911 4.120 0.003 0.000 0.290 410 V C -0.446 175.662 176.094 0.024 0.000 1.037 410 V CA -0.481 61.802 62.300 -0.028 0.000 0.908 410 V CB 1.690 33.472 31.823 -0.068 0.000 0.985 410 V HN 0.942 nan 8.190 nan 0.000 0.454 411 E N 2.618 122.832 120.200 0.022 0.000 2.275 411 E HA 0.681 5.033 4.350 0.003 0.000 0.270 411 E C -1.881 174.729 176.600 0.015 0.000 0.882 411 E CA -0.673 55.758 56.400 0.051 0.000 0.758 411 E CB 2.522 32.305 29.700 0.138 0.000 1.195 411 E HN 0.713 nan 8.360 nan 0.000 0.419 412 V N 4.590 124.513 119.914 0.016 0.000 2.349 412 V HA 0.139 4.261 4.120 0.003 0.000 0.284 412 V C -0.091 176.004 176.094 0.001 0.000 1.014 412 V CA -0.776 61.525 62.300 0.001 0.000 0.826 412 V CB 1.308 33.130 31.823 -0.002 0.000 1.009 412 V HN 0.792 nan 8.190 nan 0.000 0.431 413 E N 3.982 124.182 120.200 0.000 0.000 3.624 413 E HA -0.108 4.243 4.350 0.003 0.000 0.247 413 E C 1.367 177.957 176.600 -0.017 0.000 0.869 413 E CA 1.238 57.635 56.400 -0.004 0.000 0.946 413 E CB -0.242 29.451 29.700 -0.011 0.000 0.880 413 E HN 1.216 nan 8.360 nan 0.000 0.578 414 G N 2.268 111.064 108.800 -0.007 0.000 2.184 414 G HA2 -0.306 3.655 3.960 0.003 0.000 0.264 414 G HA3 -0.306 3.655 3.960 0.003 0.000 0.264 414 G C 0.635 175.533 174.900 -0.004 0.000 0.975 414 G CA 0.306 45.400 45.100 -0.010 0.000 0.642 414 G HN 0.496 nan 8.290 nan 0.000 0.536 415 V N -0.696 119.218 119.914 0.001 0.000 2.840 415 V HA 0.718 4.840 4.120 0.003 0.000 0.234 415 V C 1.449 177.561 176.094 0.030 0.000 1.159 415 V CA 1.795 64.106 62.300 0.020 0.000 1.194 415 V CB 0.566 32.399 31.823 0.016 0.000 0.971 415 V HN 1.647 nan 8.190 nan 0.000 0.494 416 G N -0.228 108.588 108.800 0.027 0.000 2.322 416 G HA2 0.505 4.466 3.960 0.003 0.000 0.295 416 G HA3 0.505 4.466 3.960 0.003 0.000 0.295 416 G C -1.726 173.193 174.900 0.031 0.000 1.369 416 G CA -0.767 44.351 45.100 0.030 0.000 0.821 416 G HN 0.163 nan 8.290 nan 0.000 0.536 417 R N -0.361 120.157 120.500 0.031 0.000 2.439 417 R HA 0.673 5.015 4.340 0.003 0.000 0.310 417 R C -1.675 174.645 176.300 0.032 0.000 0.955 417 R CA -0.771 55.348 56.100 0.032 0.000 0.853 417 R CB 1.481 31.794 30.300 0.022 0.000 1.171 417 R HN 0.561 nan 8.270 nan 0.000 0.449 418 L N 5.681 126.925 121.223 0.034 0.000 2.377 418 L HA 0.422 4.764 4.340 0.003 0.000 0.270 418 L C -1.512 175.379 176.870 0.036 0.000 0.991 418 L CA -0.544 54.316 54.840 0.034 0.000 0.851 418 L CB 1.886 43.962 42.059 0.029 0.000 1.218 418 L HN 0.367 nan 8.230 nan 0.000 0.420 419 V N 4.781 124.718 119.914 0.040 0.000 2.465 419 V HA 0.550 4.672 4.120 0.003 0.000 0.279 419 V C -0.115 176.018 176.094 0.066 0.000 1.045 419 V CA -0.470 61.857 62.300 0.046 0.000 0.938 419 V CB 1.478 33.320 31.823 0.031 0.000 0.986 419 V HN 0.877 nan 8.190 nan 0.000 0.467 420 N N 3.373 122.128 118.700 0.092 0.000 2.242 420 N HA 0.566 5.308 4.740 0.003 0.000 0.292 420 N C -1.093 174.486 175.510 0.115 0.000 1.125 420 N CA -0.790 52.339 53.050 0.131 0.000 0.783 420 N CB 2.178 40.809 38.487 0.241 0.000 1.558 420 N HN 0.593 nan 8.380 nan 0.000 0.472 421 R N 2.355 122.907 120.500 0.087 0.000 2.480 421 R HA 0.498 4.840 4.340 0.003 0.000 0.306 421 R C -0.426 175.892 176.300 0.029 0.000 0.958 421 R CA -0.860 55.273 56.100 0.055 0.000 0.861 421 R CB 1.236 31.556 30.300 0.034 0.000 1.171 421 R HN 0.487 nan 8.270 nan 0.000 0.445 422 I N 4.027 124.601 120.570 0.006 0.000 2.638 422 I HA 0.167 4.339 4.170 0.003 0.000 0.286 422 I C 0.732 176.827 176.117 -0.037 0.000 1.088 422 I CA -0.093 61.174 61.300 -0.055 0.000 1.397 422 I CB 0.920 38.872 38.000 -0.079 0.000 1.414 422 I HN 0.400 nan 8.210 nan 0.000 0.566 423 V N 2.135 122.019 119.914 -0.050 0.000 3.160 423 V HA 0.766 4.888 4.120 0.003 0.000 0.310 423 V C -0.065 176.006 176.094 -0.039 0.000 1.181 423 V CA -0.861 61.419 62.300 -0.032 0.000 1.047 423 V CB 1.582 33.394 31.823 -0.018 0.000 1.068 423 V HN 0.830 nan 8.190 nan 0.000 0.441 424 S N -0.059 115.626 115.700 -0.025 0.000 2.652 424 S HA 0.410 4.882 4.470 0.003 0.000 0.270 424 S C 0.732 175.323 174.600 -0.014 0.000 1.243 424 S CA 0.008 58.195 58.200 -0.021 0.000 0.999 424 S CB 1.079 64.271 63.200 -0.013 0.000 0.973 424 S HN 0.850 nan 8.310 nan 0.000 0.544 425 E N 0.485 120.680 120.200 -0.008 0.000 2.097 425 E HA -0.244 4.107 4.350 0.003 0.000 0.196 425 E C 1.713 178.314 176.600 0.000 0.000 1.000 425 E CA 1.640 58.040 56.400 -0.000 0.000 0.804 425 E CB -0.195 29.510 29.700 0.008 0.000 0.740 425 E HN 0.805 nan 8.360 nan 0.000 0.454 426 E N 0.512 120.712 120.200 0.000 0.000 2.077 426 E HA -0.123 4.228 4.350 0.003 0.000 0.193 426 E C 2.014 178.614 176.600 0.000 0.000 0.989 426 E CA 1.592 57.993 56.400 0.001 0.000 0.800 426 E CB -0.251 29.450 29.700 0.001 0.000 0.746 426 E HN 0.055 nan 8.360 nan 0.000 0.452 427 T N -0.181 114.372 114.554 -0.002 0.000 2.867 427 T HA -0.043 4.309 4.350 0.003 0.000 0.268 427 T C 1.657 176.357 174.700 -0.001 0.000 1.057 427 T CA 1.240 63.339 62.100 -0.002 0.000 1.136 427 T CB -0.290 68.576 68.868 -0.004 0.000 0.874 427 T HN 0.320 nan 8.240 nan 0.000 0.466 428 A N 1.727 124.546 122.820 -0.002 0.000 2.016 428 A HA 0.075 4.397 4.320 0.003 0.000 0.217 428 A C 1.352 178.937 177.584 0.001 0.000 1.162 428 A CA 0.424 52.461 52.037 -0.001 0.000 0.662 428 A CB -0.268 18.731 19.000 -0.002 0.000 0.812 428 A HN 0.659 nan 8.150 nan 0.000 0.450 429 K N 0.000 120.401 120.400 0.001 0.000 2.780 429 K HA 0.000 4.322 4.320 0.003 0.000 0.191 429 K CA 0.000 56.288 56.287 0.002 0.000 0.838 429 K CB 0.000 32.502 32.500 0.002 0.000 1.064 429 K HN 0.000 nan 8.250 nan 0.000 0.543