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 4at1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 N N 1.767 120.478 118.700 0.019 0.000 2.381 2 N HA 0.352 5.089 4.740 -0.005 0.000 0.241 2 N C -1.152 174.415 175.510 0.095 0.000 1.279 2 N CA -0.270 52.815 53.050 0.059 0.000 0.896 2 N CB 0.493 39.020 38.487 0.066 0.000 1.118 2 N HN 0.282 nan 8.380 nan 0.000 0.438 3 P HA -0.071 nan 4.420 nan 0.000 0.226 3 P C 0.610 177.950 177.300 0.066 0.000 1.153 3 P CA 1.099 64.236 63.100 0.062 0.000 0.777 3 P CB 0.235 31.962 31.700 0.045 0.000 0.794 4 L N -2.351 118.919 121.223 0.078 0.000 2.693 4 L HA 0.218 4.555 4.340 -0.005 0.000 0.235 4 L C 0.939 177.842 176.870 0.055 0.000 1.127 4 L CA -0.748 54.125 54.840 0.056 0.000 0.914 4 L CB -0.372 41.717 42.059 0.051 0.000 1.193 4 L HN -0.105 nan 8.230 nan 0.000 0.502 5 Y N 2.612 122.908 120.300 -0.005 0.000 2.881 5 Y HA -0.197 4.350 4.550 -0.005 0.000 0.335 5 Y C 0.995 176.876 175.900 -0.031 0.000 1.263 5 Y CA 0.227 58.320 58.100 -0.012 0.000 1.572 5 Y CB 0.390 38.845 38.460 -0.008 0.000 1.237 5 Y HN 0.227 nan 8.280 nan 0.000 0.568 6 Q N 1.791 121.139 119.800 -0.753 0.000 2.422 6 Q HA -0.306 4.032 4.340 -0.005 0.000 0.245 6 Q C -0.381 175.398 176.000 -0.369 0.000 0.922 6 Q CA 1.417 56.876 55.803 -0.574 0.000 1.192 6 Q CB -1.259 27.098 28.738 -0.635 0.000 1.641 6 Q HN 0.768 nan 8.270 nan 0.000 0.552 7 K N -0.167 120.089 120.400 -0.240 0.000 2.107 7 K HA 0.340 4.657 4.320 -0.005 0.000 0.251 7 K C -0.138 176.353 176.600 -0.182 0.000 1.012 7 K CA -0.390 55.792 56.287 -0.175 0.000 0.920 7 K CB 0.451 32.918 32.500 -0.055 0.000 1.033 7 K HN 0.169 nan 8.250 nan 0.000 0.478 8 H N 0.849 119.903 119.070 -0.027 0.000 2.489 8 H HA 0.227 4.780 4.556 -0.005 0.000 0.322 8 H C -0.447 174.885 175.328 0.006 0.000 1.091 8 H CA -0.598 55.441 56.048 -0.015 0.000 1.291 8 H CB 0.873 30.624 29.762 -0.018 0.000 1.436 8 H HN 0.171 nan 8.280 nan 0.000 0.480 9 I N 5.520 126.172 120.570 0.137 0.000 2.361 9 I HA 0.053 4.220 4.170 -0.005 0.000 0.282 9 I C 0.566 176.745 176.117 0.103 0.000 1.075 9 I CA 0.479 61.843 61.300 0.107 0.000 1.205 9 I CB -0.044 38.021 38.000 0.109 0.000 1.406 9 I HN 0.777 nan 8.210 nan 0.000 0.481 10 I N 2.307 122.927 120.570 0.083 0.000 3.172 10 I HA 0.035 4.203 4.170 -0.005 0.000 0.278 10 I C 0.939 177.095 176.117 0.065 0.000 1.174 10 I CA 0.626 61.962 61.300 0.060 0.000 1.445 10 I CB 0.569 38.583 38.000 0.023 0.000 1.175 10 I HN 0.490 nan 8.210 nan 0.000 0.447 11 S N -0.612 115.126 115.700 0.063 0.000 2.541 11 S HA 0.330 4.797 4.470 -0.005 0.000 0.271 11 S C 0.274 174.913 174.600 0.065 0.000 1.133 11 S CA -0.589 57.649 58.200 0.064 0.000 0.876 11 S CB 1.730 64.957 63.200 0.045 0.000 1.105 11 S HN 0.088 nan 8.310 nan 0.000 0.470 12 I N 3.950 124.563 120.570 0.071 0.000 2.286 12 I HA -0.076 4.091 4.170 -0.005 0.000 0.248 12 I C 2.408 178.553 176.117 0.047 0.000 1.115 12 I CA 1.576 62.915 61.300 0.065 0.000 1.392 12 I CB -0.480 37.563 38.000 0.071 0.000 1.065 12 I HN 0.899 nan 8.210 nan 0.000 0.418 13 N N 0.140 118.865 118.700 0.041 0.000 2.443 13 N HA -0.201 4.536 4.740 -0.005 0.000 0.184 13 N C 0.807 176.327 175.510 0.018 0.000 1.037 13 N CA 1.260 54.326 53.050 0.026 0.000 0.896 13 N CB -0.261 38.242 38.487 0.026 0.000 0.959 13 N HN 0.307 nan 8.380 nan 0.000 0.442 14 D N 0.493 120.907 120.400 0.025 0.000 2.363 14 D HA 0.134 4.771 4.640 -0.005 0.000 0.226 14 D C -0.014 176.300 176.300 0.023 0.000 1.020 14 D CA 0.314 54.327 54.000 0.022 0.000 0.892 14 D CB 0.330 41.148 40.800 0.029 0.000 0.900 14 D HN 0.372 nan 8.370 nan 0.000 0.531 15 L N 0.613 121.850 121.223 0.023 0.000 2.346 15 L HA 0.301 4.638 4.340 -0.005 0.000 0.276 15 L C 0.732 177.602 176.870 -0.000 0.000 1.006 15 L CA -0.745 54.109 54.840 0.022 0.000 0.817 15 L CB 1.995 44.078 42.059 0.040 0.000 1.272 15 L HN -0.153 nan 8.230 nan 0.000 0.421 16 S N 2.066 117.760 115.700 -0.009 0.000 2.661 16 S HA 0.282 4.749 4.470 -0.005 0.000 0.265 16 S C 1.024 175.586 174.600 -0.063 0.000 1.225 16 S CA -0.558 57.619 58.200 -0.039 0.000 0.986 16 S CB 1.502 64.686 63.200 -0.027 0.000 1.008 16 S HN 0.741 nan 8.310 nan 0.000 0.565 17 R N 0.282 120.703 120.500 -0.133 0.000 2.091 17 R HA -0.142 4.195 4.340 -0.005 0.000 0.238 17 R C 1.041 177.318 176.300 -0.038 0.000 1.136 17 R CA 2.068 58.038 56.100 -0.216 0.000 0.959 17 R CB -0.665 29.448 30.300 -0.310 0.000 0.856 17 R HN 0.734 nan 8.270 nan 0.000 0.437 18 D N 0.377 120.769 120.400 -0.014 0.000 2.144 18 D HA -0.126 4.511 4.640 -0.005 0.000 0.200 18 D C 1.392 177.720 176.300 0.046 0.000 0.978 18 D CA 0.980 54.998 54.000 0.029 0.000 0.833 18 D CB -0.282 40.528 40.800 0.017 0.000 0.961 18 D HN 0.252 nan 8.370 nan 0.000 0.470 19 D N 0.535 120.956 120.400 0.035 0.000 2.117 19 D HA -0.063 4.574 4.640 -0.005 0.000 0.198 19 D C 2.396 178.740 176.300 0.073 0.000 0.982 19 D CA 0.351 54.380 54.000 0.048 0.000 0.828 19 D CB -0.247 40.575 40.800 0.038 0.000 0.967 19 D HN 0.226 nan 8.370 nan 0.000 0.464 20 L N 0.435 121.713 121.223 0.092 0.000 2.083 20 L HA -0.174 4.163 4.340 -0.005 0.000 0.209 20 L C 1.925 178.896 176.870 0.168 0.000 1.083 20 L CA 1.062 55.991 54.840 0.147 0.000 0.752 20 L CB -0.436 41.760 42.059 0.228 0.000 0.899 20 L HN 0.011 nan 8.230 nan 0.000 0.433 21 N N -0.331 118.470 118.700 0.168 0.000 2.250 21 N HA -0.141 4.596 4.740 -0.005 0.000 0.181 21 N C 1.739 177.312 175.510 0.105 0.000 1.017 21 N CA 0.506 53.650 53.050 0.157 0.000 0.866 21 N CB 0.016 38.596 38.487 0.156 0.000 0.985 21 N HN 0.136 nan 8.380 nan 0.000 0.429 22 L N 0.659 121.932 121.223 0.084 0.000 2.017 22 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 22 L C 1.783 178.685 176.870 0.054 0.000 1.073 22 L CA 1.423 56.300 54.840 0.062 0.000 0.745 22 L CB -0.508 41.584 42.059 0.055 0.000 0.894 22 L HN -0.052 nan 8.230 nan 0.000 0.432 23 V N -0.243 119.706 119.914 0.057 0.000 2.220 23 V HA -0.315 3.802 4.120 -0.005 0.000 0.246 23 V C 2.543 178.646 176.094 0.015 0.000 1.049 23 V CA 2.045 64.367 62.300 0.037 0.000 1.003 23 V CB -0.758 31.094 31.823 0.049 0.000 0.634 23 V HN 0.411 nan 8.190 nan 0.000 0.444 24 L N 0.188 121.445 121.223 0.056 0.000 2.261 24 L HA -0.144 4.193 4.340 -0.005 0.000 0.216 24 L C 2.343 179.258 176.870 0.075 0.000 1.114 24 L CA 2.037 56.923 54.840 0.076 0.000 0.777 24 L CB -1.060 41.104 42.059 0.176 0.000 0.910 24 L HN 0.344 nan 8.230 nan 0.000 0.440 25 A N -1.995 120.862 122.820 0.063 0.000 1.943 25 A HA -0.072 4.245 4.320 -0.005 0.000 0.213 25 A C 2.303 179.903 177.584 0.025 0.000 1.181 25 A CA 1.472 53.546 52.037 0.061 0.000 0.653 25 A CB -0.673 18.362 19.000 0.059 0.000 0.833 25 A HN 0.362 nan 8.150 nan 0.000 0.451 26 T N 0.841 115.399 114.554 0.006 0.000 2.652 26 T HA -0.117 4.230 4.350 -0.005 0.000 0.267 26 T C 2.218 176.896 174.700 -0.037 0.000 1.039 26 T CA 1.798 63.896 62.100 -0.004 0.000 1.153 26 T CB -0.562 68.309 68.868 0.004 0.000 0.863 26 T HN 0.584 nan 8.240 nan 0.000 0.428 27 A N 1.278 124.030 122.820 -0.114 0.000 2.032 27 A HA 0.037 4.354 4.320 -0.005 0.000 0.221 27 A C 2.522 179.949 177.584 -0.262 0.000 1.165 27 A CA 1.962 53.846 52.037 -0.255 0.000 0.645 27 A CB -0.898 17.757 19.000 -0.575 0.000 0.807 27 A HN 0.552 nan 8.150 nan 0.000 0.453 28 A N -0.710 122.049 122.820 -0.103 0.000 1.975 28 A HA 0.033 4.350 4.320 -0.005 0.000 0.215 28 A C 2.054 179.640 177.584 0.004 0.000 1.170 28 A CA 1.262 53.341 52.037 0.069 0.000 0.656 28 A CB -0.202 18.923 19.000 0.209 0.000 0.821 28 A HN 0.528 nan 8.150 nan 0.000 0.449 29 K N -0.004 120.395 120.400 -0.001 0.000 1.984 29 K HA 0.007 4.324 4.320 -0.005 0.000 0.209 29 K C 1.680 178.276 176.600 -0.007 0.000 1.046 29 K CA 1.370 57.657 56.287 -0.000 0.000 0.934 29 K CB -0.460 32.047 32.500 0.010 0.000 0.717 29 K HN 0.400 nan 8.250 nan 0.000 0.438 30 L N 1.454 122.686 121.223 0.014 0.000 2.261 30 L HA -0.190 4.147 4.340 -0.005 0.000 0.216 30 L C 2.556 179.462 176.870 0.059 0.000 1.114 30 L CA 1.072 55.952 54.840 0.067 0.000 0.777 30 L CB -0.342 41.791 42.059 0.122 0.000 0.910 30 L HN 0.209 nan 8.230 nan 0.000 0.440 31 K N 0.324 120.638 120.400 -0.144 0.000 2.007 31 K HA -0.135 4.182 4.320 -0.005 0.000 0.206 31 K C 2.186 178.615 176.600 -0.285 0.000 1.047 31 K CA 1.290 57.215 56.287 -0.605 0.000 0.937 31 K CB -0.062 31.975 32.500 -0.772 0.000 0.718 31 K HN 0.240 nan 8.250 nan 0.000 0.438 32 A N 0.900 123.635 122.820 -0.141 0.000 1.874 32 A HA -0.009 4.308 4.320 -0.005 0.000 0.214 32 A C 0.227 177.794 177.584 -0.029 0.000 1.189 32 A CA 0.967 52.961 52.037 -0.072 0.000 0.615 32 A CB -0.061 18.914 19.000 -0.042 0.000 0.830 32 A HN 0.348 nan 8.150 nan 0.000 0.443 33 N N 0.612 119.305 118.700 -0.011 0.000 2.576 33 N HA 0.349 5.086 4.740 -0.005 0.000 0.269 33 N C -3.255 172.269 175.510 0.024 0.000 1.058 33 N CA -1.172 51.883 53.050 0.008 0.000 0.860 33 N CB 1.607 40.100 38.487 0.009 0.000 1.249 33 N HN 0.219 nan 8.380 nan 0.000 0.525 34 P HA 0.255 nan 4.420 nan 0.000 0.284 34 P C -0.903 176.427 177.300 0.051 0.000 1.253 34 P CA -0.388 62.752 63.100 0.067 0.000 0.800 34 P CB 1.269 33.032 31.700 0.104 0.000 0.961 35 Q N 3.293 123.123 119.800 0.049 0.000 2.456 35 Q HA 0.268 4.605 4.340 -0.005 0.000 0.252 35 Q C -1.760 174.261 176.000 0.035 0.000 1.042 35 Q CA -1.441 54.383 55.803 0.035 0.000 0.766 35 Q CB 1.632 30.386 28.738 0.026 0.000 1.196 35 Q HN 0.376 nan 8.270 nan 0.000 0.504 36 P HA 0.046 nan 4.420 nan 0.000 0.256 36 P C -0.125 177.187 177.300 0.019 0.000 1.384 36 P CA 0.400 63.521 63.100 0.034 0.000 0.879 36 P CB 0.638 32.362 31.700 0.041 0.000 1.403 37 E N -1.163 119.041 120.200 0.006 0.000 2.715 37 E HA 0.139 4.486 4.350 -0.005 0.000 0.224 37 E C 1.283 177.869 176.600 -0.024 0.000 0.962 37 E CA -0.105 56.285 56.400 -0.017 0.000 1.145 37 E CB -0.453 29.236 29.700 -0.019 0.000 1.083 37 E HN -0.071 nan 8.360 nan 0.000 0.506 38 L N 0.215 121.436 121.223 -0.003 0.000 2.191 38 L HA 0.076 4.413 4.340 -0.005 0.000 0.212 38 L C 0.906 177.777 176.870 0.002 0.000 1.103 38 L CA 1.565 56.407 54.840 0.003 0.000 0.769 38 L CB 0.165 42.235 42.059 0.018 0.000 0.908 38 L HN 0.218 nan 8.230 nan 0.000 0.438 39 L N -0.291 120.930 121.223 -0.003 0.000 3.017 39 L HA 0.173 4.510 4.340 -0.005 0.000 0.255 39 L C 0.437 177.293 176.870 -0.023 0.000 1.247 39 L CA -0.300 54.542 54.840 0.004 0.000 1.038 39 L CB -0.130 41.937 42.059 0.014 0.000 1.380 39 L HN 0.051 nan 8.230 nan 0.000 0.548 40 K N 1.105 121.455 120.400 -0.083 0.000 2.466 40 K HA -0.109 4.208 4.320 -0.005 0.000 0.278 40 K C 0.032 176.489 176.600 -0.239 0.000 1.048 40 K CA 0.619 56.775 56.287 -0.219 0.000 1.088 40 K CB 0.085 32.383 32.500 -0.338 0.000 0.884 40 K HN 0.303 nan 8.250 nan 0.000 0.478 41 H N 0.319 119.408 119.070 0.032 0.000 3.434 41 H HA -0.125 4.428 4.556 -0.005 0.000 0.191 41 H C -0.543 174.803 175.328 0.030 0.000 1.037 41 H CA 0.619 56.685 56.048 0.030 0.000 1.187 41 H CB -0.922 28.857 29.762 0.028 0.000 1.080 41 H HN 0.562 nan 8.280 nan 0.000 0.338 42 K N 0.962 121.429 120.400 0.110 0.000 2.090 42 K HA 0.697 5.014 4.320 -0.005 0.000 0.249 42 K C 0.452 177.090 176.600 0.062 0.000 0.995 42 K CA -0.743 55.592 56.287 0.080 0.000 0.914 42 K CB 2.188 34.721 32.500 0.055 0.000 1.057 42 K HN -0.051 nan 8.250 nan 0.000 0.462 43 V N 3.284 123.230 119.914 0.053 0.000 2.488 43 V HA 0.377 4.494 4.120 -0.005 0.000 0.293 43 V C -0.211 175.902 176.094 0.032 0.000 1.027 43 V CA -0.714 61.612 62.300 0.044 0.000 0.862 43 V CB 1.334 33.191 31.823 0.057 0.000 1.008 43 V HN 0.561 nan 8.190 nan 0.000 0.428 44 I N 3.586 124.159 120.570 0.005 0.000 2.498 44 I HA 0.755 4.922 4.170 -0.005 0.000 0.301 44 I C 0.527 176.632 176.117 -0.021 0.000 0.984 44 I CA -0.503 60.788 61.300 -0.015 0.000 1.204 44 I CB 1.873 39.849 38.000 -0.040 0.000 1.362 44 I HN 0.649 nan 8.210 nan 0.000 0.471 45 A N 3.740 126.538 122.820 -0.035 0.000 2.288 45 A HA 0.512 4.829 4.320 -0.005 0.000 0.320 45 A C -0.203 177.294 177.584 -0.144 0.000 1.217 45 A CA -0.373 51.635 52.037 -0.048 0.000 0.840 45 A CB 1.103 20.102 19.000 -0.002 0.000 1.179 45 A HN 0.598 nan 8.150 nan 0.000 0.504 46 S N 1.922 117.526 115.700 -0.160 0.000 2.543 46 S HA 0.337 4.804 4.470 -0.005 0.000 0.299 46 S C -0.576 173.798 174.600 -0.376 0.000 1.125 46 S CA -0.456 57.648 58.200 -0.160 0.000 1.098 46 S CB -0.761 62.440 63.200 0.002 0.000 1.063 46 S HN 0.699 nan 8.310 nan 0.000 0.493 47 C N 6.331 125.225 119.300 -0.677 0.000 2.135 47 C HA 0.450 4.907 4.460 -0.005 0.000 0.345 47 C C -0.270 174.031 174.990 -1.148 0.000 1.067 47 C CA -0.880 57.337 59.018 -1.334 0.000 1.517 47 C CB -2.076 25.017 27.740 -1.078 0.000 1.923 47 C HN 0.773 nan 8.230 nan 0.000 0.466 48 F N 2.695 122.128 119.950 -0.862 0.000 2.335 48 F HA 0.338 4.862 4.527 -0.005 0.000 0.365 48 F C 0.844 176.507 175.800 -0.227 0.000 1.122 48 F CA -0.785 56.989 58.000 -0.376 0.000 1.151 48 F CB 0.184 39.064 39.000 -0.200 0.000 1.282 48 F HN 0.545 nan 8.300 nan 0.000 0.513 49 F N 0.030 120.021 119.950 0.068 0.000 2.615 49 F HA 0.039 4.563 4.527 -0.005 0.000 0.297 49 F C 1.251 177.069 175.800 0.030 0.000 1.124 49 F CA 0.273 58.333 58.000 0.099 0.000 1.451 49 F CB 0.025 38.967 39.000 -0.096 0.000 1.103 49 F HN 0.322 nan 8.300 nan 0.000 0.569 50 E N 0.685 121.027 120.200 0.237 0.000 2.207 50 E HA 0.644 4.991 4.350 -0.005 0.000 0.270 50 E C -1.015 175.725 176.600 0.232 0.000 0.927 50 E CA -0.844 55.662 56.400 0.176 0.000 0.799 50 E CB 1.650 31.438 29.700 0.147 0.000 1.172 50 E HN 0.037 nan 8.360 nan 0.000 0.404 51 A N 2.362 125.284 122.820 0.170 0.000 2.325 51 A HA 0.595 4.912 4.320 -0.005 0.000 0.333 51 A C -0.794 176.853 177.584 0.105 0.000 1.155 51 A CA -0.495 51.627 52.037 0.141 0.000 0.814 51 A CB 1.650 20.692 19.000 0.070 0.000 1.206 51 A HN 0.370 nan 8.150 nan 0.000 0.482 52 S N 0.346 116.063 115.700 0.028 0.000 2.706 52 S HA 0.401 4.868 4.470 -0.005 0.000 0.270 52 S C 0.761 175.296 174.600 -0.107 0.000 1.163 52 S CA 0.099 58.312 58.200 0.023 0.000 1.042 52 S CB 0.600 63.885 63.200 0.141 0.000 1.079 52 S HN 0.991 nan 8.310 nan 0.000 0.474 53 T N 3.229 117.740 114.554 -0.071 0.000 2.851 53 T HA -0.044 4.303 4.350 -0.005 0.000 0.262 53 T C 1.910 176.563 174.700 -0.079 0.000 1.043 53 T CA 0.848 62.885 62.100 -0.106 0.000 1.140 53 T CB -0.319 68.513 68.868 -0.061 0.000 0.872 53 T HN 0.669 nan 8.240 nan 0.000 0.446 54 R N 1.415 121.907 120.500 -0.014 0.000 2.120 54 R HA -0.083 4.254 4.340 -0.005 0.000 0.234 54 R C 1.955 178.280 176.300 0.041 0.000 1.123 54 R CA 1.704 57.815 56.100 0.018 0.000 0.975 54 R CB -0.810 29.521 30.300 0.052 0.000 0.866 54 R HN 0.331 nan 8.270 nan 0.000 0.446 55 T N 0.417 115.018 114.554 0.079 0.000 2.942 55 T HA 0.006 4.353 4.350 -0.005 0.000 0.265 55 T C 1.717 176.527 174.700 0.182 0.000 1.062 55 T CA 0.839 63.061 62.100 0.204 0.000 1.139 55 T CB -0.114 68.982 68.868 0.380 0.000 0.883 55 T HN 0.300 nan 8.240 nan 0.000 0.468 56 R N 0.697 121.064 120.500 -0.222 0.000 2.061 56 R HA 0.059 4.396 4.340 -0.005 0.000 0.230 56 R C 2.370 178.596 176.300 -0.125 0.000 1.140 56 R CA 1.132 56.907 56.100 -0.541 0.000 0.940 56 R CB -0.479 29.273 30.300 -0.913 0.000 0.839 56 R HN 0.313 nan 8.270 nan 0.000 0.429 57 L N 0.145 121.311 121.223 -0.095 0.000 2.079 57 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 57 L C 2.671 179.558 176.870 0.028 0.000 1.081 57 L CA 1.341 56.167 54.840 -0.022 0.000 0.752 57 L CB -0.436 41.605 42.059 -0.030 0.000 0.896 57 L HN 0.300 nan 8.230 nan 0.000 0.433 58 S N -0.570 115.155 115.700 0.042 0.000 2.356 58 S HA -0.156 4.311 4.470 -0.005 0.000 0.223 58 S C 1.904 176.544 174.600 0.066 0.000 1.032 58 S CA 1.279 59.490 58.200 0.018 0.000 1.005 58 S CB -0.257 62.931 63.200 -0.020 0.000 0.867 58 S HN 0.309 nan 8.310 nan 0.000 0.449 59 F N 1.591 121.558 119.950 0.028 0.000 2.146 59 F HA -0.062 4.463 4.527 -0.005 0.000 0.298 59 F C 2.806 178.603 175.800 -0.006 0.000 1.096 59 F CA 1.262 59.284 58.000 0.038 0.000 1.275 59 F CB -0.150 38.922 39.000 0.121 0.000 1.008 59 F HN 0.265 nan 8.300 nan 0.000 0.480 60 Q N -0.690 119.222 119.800 0.187 0.000 2.119 60 Q HA -0.146 4.191 4.340 -0.005 0.000 0.201 60 Q C 2.078 178.120 176.000 0.070 0.000 0.972 60 Q CA 1.853 57.696 55.803 0.067 0.000 0.847 60 Q CB -0.393 28.393 28.738 0.081 0.000 0.903 60 Q HN 0.355 nan 8.270 nan 0.000 0.433 61 T N 0.763 115.377 114.554 0.101 0.000 2.674 61 T HA -0.135 4.212 4.350 -0.005 0.000 0.265 61 T C 2.148 176.868 174.700 0.033 0.000 1.039 61 T CA 1.543 63.698 62.100 0.092 0.000 1.150 61 T CB -0.252 68.630 68.868 0.024 0.000 0.864 61 T HN 0.241 nan 8.240 nan 0.000 0.427 62 S N 1.741 117.438 115.700 -0.004 0.000 2.365 62 S HA -0.169 4.298 4.470 -0.005 0.000 0.225 62 S C 2.133 176.724 174.600 -0.016 0.000 1.039 62 S CA 1.526 59.711 58.200 -0.025 0.000 1.033 62 S CB -0.552 62.643 63.200 -0.009 0.000 0.887 62 S HN 0.392 nan 8.310 nan 0.000 0.447 63 M N 0.481 120.056 119.600 -0.043 0.000 2.106 63 M HA -0.186 4.291 4.480 -0.005 0.000 0.259 63 M C 2.134 178.305 176.300 -0.214 0.000 1.068 63 M CA 1.765 56.983 55.300 -0.137 0.000 1.100 63 M CB -0.578 31.887 32.600 -0.224 0.000 1.351 63 M HN 0.396 nan 8.290 nan 0.000 0.404 64 H N -1.197 117.889 119.070 0.026 0.000 2.357 64 H HA -0.053 4.501 4.556 -0.005 0.000 0.301 64 H C 1.994 177.328 175.328 0.010 0.000 1.082 64 H CA 1.119 57.175 56.048 0.014 0.000 1.342 64 H CB 0.065 29.831 29.762 0.008 0.000 1.389 64 H HN 0.108 nan 8.280 nan 0.000 0.511 65 R N 0.358 120.909 120.500 0.086 0.000 2.341 65 R HA -0.005 4.332 4.340 -0.005 0.000 0.213 65 R C 0.588 176.916 176.300 0.047 0.000 1.082 65 R CA 0.597 56.733 56.100 0.059 0.000 1.017 65 R CB 0.044 30.359 30.300 0.025 0.000 0.860 65 R HN 0.320 nan 8.270 nan 0.000 0.473 66 L N -1.498 119.744 121.223 0.031 0.000 3.014 66 L HA 0.354 4.691 4.340 -0.005 0.000 0.263 66 L C 0.735 177.614 176.870 0.015 0.000 1.207 66 L CA 0.060 54.915 54.840 0.024 0.000 1.017 66 L CB 0.913 42.983 42.059 0.019 0.000 1.360 66 L HN 0.238 nan 8.230 nan 0.000 0.560 67 G N 0.843 109.661 108.800 0.030 0.000 2.246 67 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.273 67 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.273 67 G C 0.185 175.094 174.900 0.015 0.000 1.055 67 G CA 0.259 45.375 45.100 0.027 0.000 0.851 67 G HN 0.516 nan 8.290 nan 0.000 0.500 68 A N -0.656 122.165 122.820 0.003 0.000 2.299 68 A HA 0.932 5.249 4.320 -0.005 0.000 0.332 68 A C 0.496 178.075 177.584 -0.007 0.000 1.131 68 A CA 0.288 52.318 52.037 -0.012 0.000 0.844 68 A CB 1.356 20.332 19.000 -0.039 0.000 1.251 68 A HN 0.985 nan 8.150 nan 0.000 0.486 69 S N -0.595 115.118 115.700 0.021 0.000 2.565 69 S HA 0.593 5.060 4.470 -0.005 0.000 0.290 69 S C -0.450 174.158 174.600 0.013 0.000 1.150 69 S CA -0.507 57.728 58.200 0.058 0.000 1.058 69 S CB 1.484 64.729 63.200 0.076 0.000 1.032 69 S HN 0.589 nan 8.310 nan 0.000 0.510 70 V N 2.918 122.856 119.914 0.039 0.000 2.513 70 V HA 0.614 4.731 4.120 -0.005 0.000 0.299 70 V C -0.042 176.076 176.094 0.040 0.000 1.035 70 V CA -0.747 61.559 62.300 0.009 0.000 0.889 70 V CB 1.402 33.223 31.823 -0.003 0.000 0.988 70 V HN 0.755 nan 8.190 nan 0.000 0.440 71 V N 1.190 121.124 119.914 0.034 0.000 2.919 71 V HA 1.148 5.265 4.120 -0.005 0.000 0.316 71 V C 0.282 176.400 176.094 0.039 0.000 1.077 71 V CA -0.057 62.274 62.300 0.052 0.000 0.977 71 V CB 1.284 33.148 31.823 0.068 0.000 1.039 71 V HN 1.309 nan 8.190 nan 0.000 0.441 72 G N 0.950 109.788 108.800 0.063 0.000 2.315 72 G HA2 0.670 4.627 3.960 -0.005 0.000 0.294 72 G HA3 0.670 4.627 3.960 -0.005 0.000 0.294 72 G C -1.553 173.392 174.900 0.076 0.000 1.300 72 G CA -0.013 45.065 45.100 -0.036 0.000 0.843 72 G HN 1.892 nan 8.290 nan 0.000 0.527 73 F N -1.905 118.036 119.950 -0.014 0.000 3.169 73 F HA 0.904 5.429 4.527 -0.005 0.000 0.325 73 F C -0.219 175.585 175.800 0.006 0.000 1.175 73 F CA -0.679 57.307 58.000 -0.023 0.000 0.887 73 F CB 1.226 40.194 39.000 -0.053 0.000 1.457 73 F HN 1.242 nan 8.300 nan 0.000 0.496 74 S N -1.138 114.737 115.700 0.292 0.000 2.615 74 S HA 0.661 5.128 4.470 -0.005 0.000 0.269 74 S C -1.480 173.253 174.600 0.221 0.000 1.161 74 S CA -0.110 58.219 58.200 0.215 0.000 0.817 74 S CB 2.643 65.888 63.200 0.075 0.000 1.131 74 S HN 1.018 nan 8.310 nan 0.000 0.467 75 D N -0.561 119.941 120.400 0.171 0.000 2.488 75 D HA 0.112 4.749 4.640 -0.005 0.000 0.123 75 D C 0.279 176.628 176.300 0.082 0.000 1.487 75 D CA 0.525 54.594 54.000 0.115 0.000 1.423 75 D CB -0.732 40.135 40.800 0.110 0.000 2.171 75 D HN 0.766 nan 8.370 nan 0.000 0.257 76 S N 0.134 115.887 115.700 0.088 0.000 3.380 76 S HA 0.063 4.530 4.470 -0.005 0.000 0.300 76 S C 0.174 174.796 174.600 0.037 0.000 1.255 76 S CA 1.040 59.275 58.200 0.058 0.000 0.963 76 S CB -1.558 61.672 63.200 0.051 0.000 1.106 76 S HN 1.082 nan 8.310 nan 0.000 0.629 77 A N 0.446 123.288 122.820 0.036 0.000 2.557 77 A HA 0.741 5.058 4.320 -0.005 0.000 0.292 77 A C -0.354 177.240 177.584 0.015 0.000 1.139 77 A CA -0.346 51.703 52.037 0.020 0.000 0.665 77 A CB 0.416 19.426 19.000 0.017 0.000 1.285 77 A HN 0.245 nan 8.150 nan 0.000 0.433 78 N N 0.157 118.858 118.700 0.002 0.000 2.412 78 N HA 0.145 4.882 4.740 -0.005 0.000 0.258 78 N C 0.912 176.415 175.510 -0.011 0.000 1.236 78 N CA 1.351 54.396 53.050 -0.007 0.000 0.882 78 N CB 0.750 39.230 38.487 -0.013 0.000 1.066 78 N HN 0.508 nan 8.380 nan 0.000 0.465 79 T N 0.942 115.479 114.554 -0.028 0.000 2.953 79 T HA 0.119 4.466 4.350 -0.005 0.000 0.247 79 T C 0.728 175.385 174.700 -0.071 0.000 1.029 79 T CA 0.898 62.961 62.100 -0.061 0.000 1.144 79 T CB -0.258 68.528 68.868 -0.138 0.000 0.870 79 T HN 0.762 nan 8.240 nan 0.000 0.446 80 S N -0.056 115.603 115.700 -0.069 0.000 7.325 80 S HA -0.050 4.417 4.470 -0.005 0.000 0.057 80 S C 0.736 175.301 174.600 -0.057 0.000 1.543 80 S CA -0.196 57.970 58.200 -0.056 0.000 0.913 80 S CB -0.889 62.277 63.200 -0.057 0.000 0.831 80 S HN 0.105 nan 8.310 nan 0.000 0.537 81 L N 3.306 124.491 121.223 -0.063 0.000 2.083 81 L HA 0.285 4.622 4.340 -0.005 0.000 0.209 81 L C 1.798 178.636 176.870 -0.054 0.000 1.083 81 L CA 2.181 56.991 54.840 -0.051 0.000 0.752 81 L CB -1.313 40.720 42.059 -0.043 0.000 0.899 81 L HN 0.840 nan 8.230 nan 0.000 0.433 82 G N -1.252 107.501 108.800 -0.077 0.000 2.444 82 G HA2 0.395 4.352 3.960 -0.005 0.000 0.303 82 G HA3 0.395 4.352 3.960 -0.005 0.000 0.303 82 G C 0.653 175.525 174.900 -0.046 0.000 1.032 82 G CA 0.441 45.509 45.100 -0.053 0.000 1.137 82 G HN 0.248 nan 8.290 nan 0.000 0.430 83 K N 0.898 121.273 120.400 -0.041 0.000 2.042 83 K HA -0.125 4.192 4.320 -0.005 0.000 0.433 83 K C 0.321 176.898 176.600 -0.038 0.000 0.538 83 K CA 0.129 56.393 56.287 -0.039 0.000 1.941 83 K CB -0.955 31.526 32.500 -0.033 0.000 0.668 83 K HN 0.279 nan 8.250 nan 0.000 0.314 84 K N 2.184 122.562 120.400 -0.037 0.000 1.985 84 K HA 0.228 4.545 4.320 -0.005 0.000 0.234 84 K C 1.049 177.629 176.600 -0.035 0.000 1.140 84 K CA 1.101 57.368 56.287 -0.032 0.000 1.141 84 K CB -0.466 32.016 32.500 -0.029 0.000 1.165 84 K HN 0.671 nan 8.250 nan 0.000 0.301 85 G N 1.942 110.720 108.800 -0.036 0.000 2.322 85 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.264 85 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.264 85 G C 0.138 175.008 174.900 -0.050 0.000 0.992 85 G CA 0.251 45.327 45.100 -0.039 0.000 0.624 85 G HN 0.583 nan 8.290 nan 0.000 0.543 86 E N 2.374 122.542 120.200 -0.053 0.000 2.366 86 E HA 0.345 4.692 4.350 -0.005 0.000 0.266 86 E C 0.946 177.494 176.600 -0.086 0.000 1.015 86 E CA 0.541 56.901 56.400 -0.067 0.000 0.906 86 E CB 0.425 30.091 29.700 -0.057 0.000 0.979 86 E HN 0.501 nan 8.360 nan 0.000 0.443 87 T N 0.926 115.415 114.554 -0.109 0.000 2.901 87 T HA 0.029 4.376 4.350 -0.005 0.000 0.301 87 T C 1.149 175.743 174.700 -0.176 0.000 1.012 87 T CA -0.786 61.228 62.100 -0.143 0.000 1.135 87 T CB 0.918 69.684 68.868 -0.170 0.000 0.936 87 T HN 0.347 nan 8.240 nan 0.000 0.539 88 L N 2.958 124.070 121.223 -0.185 0.000 2.081 88 L HA -0.026 4.312 4.340 -0.005 0.000 0.212 88 L C 2.649 179.371 176.870 -0.246 0.000 1.080 88 L CA 2.333 57.055 54.840 -0.197 0.000 0.754 88 L CB -1.463 40.472 42.059 -0.205 0.000 0.893 88 L HN 0.953 nan 8.230 nan 0.000 0.433 89 A N -0.676 121.889 122.820 -0.425 0.000 1.873 89 A HA -0.296 4.022 4.320 -0.005 0.000 0.218 89 A C 2.048 179.284 177.584 -0.581 0.000 1.193 89 A CA 2.266 53.765 52.037 -0.897 0.000 0.629 89 A CB -1.024 17.195 19.000 -1.301 0.000 0.826 89 A HN 0.529 nan 8.150 nan 0.000 0.447 90 D N -1.139 119.048 120.400 -0.355 0.000 2.117 90 D HA -0.049 4.588 4.640 -0.005 0.000 0.198 90 D C 2.101 178.329 176.300 -0.120 0.000 0.982 90 D CA 1.634 55.513 54.000 -0.202 0.000 0.828 90 D CB -0.605 40.108 40.800 -0.145 0.000 0.967 90 D HN 0.407 nan 8.370 nan 0.000 0.464 91 T N 1.007 115.509 114.554 -0.085 0.000 2.665 91 T HA -0.138 4.209 4.350 -0.005 0.000 0.268 91 T C 1.832 176.537 174.700 0.008 0.000 1.035 91 T CA 0.726 62.826 62.100 0.001 0.000 1.151 91 T CB -0.050 68.868 68.868 0.084 0.000 0.862 91 T HN 0.111 nan 8.240 nan 0.000 0.438 92 I N 1.266 121.832 120.570 -0.007 0.000 2.406 92 I HA -0.030 4.137 4.170 -0.005 0.000 0.249 92 I C 2.561 178.680 176.117 0.003 0.000 1.122 92 I CA 0.948 62.266 61.300 0.029 0.000 1.431 92 I CB -1.391 36.650 38.000 0.068 0.000 1.087 92 I HN 0.180 nan 8.210 nan 0.000 0.424 93 S N 0.928 116.620 115.700 -0.014 0.000 2.400 93 S HA -0.104 4.363 4.470 -0.005 0.000 0.232 93 S C 2.189 176.750 174.600 -0.066 0.000 1.025 93 S CA 1.083 59.288 58.200 0.009 0.000 0.993 93 S CB -0.251 62.954 63.200 0.008 0.000 0.808 93 S HN 0.271 nan 8.310 nan 0.000 0.478 94 V N 1.579 121.419 119.914 -0.124 0.000 2.446 94 V HA 0.038 4.155 4.120 -0.005 0.000 0.244 94 V C 1.935 177.726 176.094 -0.504 0.000 1.039 94 V CA 1.088 63.238 62.300 -0.250 0.000 1.045 94 V CB -0.519 31.192 31.823 -0.186 0.000 0.681 94 V HN 0.448 nan 8.190 nan 0.000 0.459 95 I N 1.352 121.697 120.570 -0.375 0.000 2.546 95 I HA -0.132 4.035 4.170 -0.005 0.000 0.255 95 I C 2.443 178.413 176.117 -0.244 0.000 1.163 95 I CA 1.378 62.417 61.300 -0.436 0.000 1.457 95 I CB -0.475 37.488 38.000 -0.063 0.000 1.092 95 I HN 0.416 nan 8.210 nan 0.000 0.434 96 S N -0.862 114.762 115.700 -0.128 0.000 2.507 96 S HA -0.146 4.321 4.470 -0.005 0.000 0.235 96 S C 1.871 176.450 174.600 -0.035 0.000 0.988 96 S CA 1.316 59.493 58.200 -0.038 0.000 0.944 96 S CB -0.643 62.560 63.200 0.004 0.000 0.762 96 S HN 0.404 nan 8.310 nan 0.000 0.526 97 T N 0.007 114.493 114.554 -0.114 0.000 3.088 97 T HA 0.158 4.505 4.350 -0.005 0.000 0.259 97 T C 0.666 175.438 174.700 0.121 0.000 1.122 97 T CA 0.531 62.611 62.100 -0.034 0.000 1.095 97 T CB -0.234 68.587 68.868 -0.079 0.000 0.930 97 T HN 0.576 nan 8.240 nan 0.000 0.508 98 Y N 0.415 120.737 120.300 0.037 0.000 2.506 98 Y HA 0.407 4.954 4.550 -0.005 0.000 0.287 98 Y C 1.167 177.085 175.900 0.031 0.000 1.147 98 Y CA -0.935 57.185 58.100 0.034 0.000 1.241 98 Y CB -0.651 37.832 38.460 0.038 0.000 1.279 98 Y HN 0.094 nan 8.280 nan 0.000 0.527 99 V N -1.637 118.398 119.914 0.201 0.000 3.093 99 V HA 0.484 4.601 4.120 -0.005 0.000 0.320 99 V C 0.360 176.497 176.094 0.072 0.000 1.093 99 V CA -0.668 61.705 62.300 0.122 0.000 1.016 99 V CB 1.800 33.687 31.823 0.107 0.000 1.096 99 V HN 0.012 nan 8.190 nan 0.000 0.452 100 D N 0.872 121.304 120.400 0.054 0.000 2.301 100 D HA 0.452 5.089 4.640 -0.005 0.000 0.206 100 D C 0.619 176.928 176.300 0.015 0.000 0.979 100 D CA 1.576 55.597 54.000 0.035 0.000 0.874 100 D CB 0.856 41.679 40.800 0.039 0.000 0.968 100 D HN 0.977 nan 8.370 nan 0.000 0.510 101 A N -0.061 122.765 122.820 0.010 0.000 2.606 101 A HA 0.694 5.011 4.320 -0.005 0.000 0.293 101 A C -1.470 176.105 177.584 -0.014 0.000 1.082 101 A CA -0.594 51.440 52.037 -0.004 0.000 0.685 101 A CB 1.360 20.354 19.000 -0.011 0.000 1.284 101 A HN -0.003 nan 8.150 nan 0.000 0.408 102 I N 1.056 121.612 120.570 -0.023 0.000 2.466 102 I HA 0.458 4.625 4.170 -0.005 0.000 0.289 102 I C -0.942 175.100 176.117 -0.125 0.000 1.026 102 I CA -0.937 60.327 61.300 -0.061 0.000 1.078 102 I CB 2.041 40.032 38.000 -0.015 0.000 1.249 102 I HN 0.329 nan 8.210 nan 0.000 0.429 103 V N 7.406 127.170 119.914 -0.249 0.000 2.435 103 V HA 0.581 4.698 4.120 -0.005 0.000 0.290 103 V C -0.146 175.664 176.094 -0.474 0.000 1.030 103 V CA -0.447 61.599 62.300 -0.424 0.000 0.881 103 V CB 1.673 33.041 31.823 -0.759 0.000 0.983 103 V HN 0.764 nan 8.190 nan 0.000 0.445 104 M N 4.240 123.582 119.600 -0.429 0.000 2.322 104 M HA 0.687 5.164 4.480 -0.005 0.000 0.286 104 M C -1.031 175.037 176.300 -0.387 0.000 1.111 104 M CA -0.663 54.377 55.300 -0.432 0.000 0.941 104 M CB 2.272 34.822 32.600 -0.084 0.000 1.671 104 M HN 0.433 nan 8.290 nan 0.000 0.470 105 R N 1.599 121.783 120.500 -0.526 0.000 2.445 105 R HA 0.637 4.974 4.340 -0.005 0.000 0.308 105 R C -1.855 174.522 176.300 0.128 0.000 0.961 105 R CA -0.462 55.491 56.100 -0.245 0.000 0.862 105 R CB 1.485 31.599 30.300 -0.310 0.000 1.144 105 R HN 1.019 nan 8.270 nan 0.000 0.447 106 H N 3.730 122.820 119.070 0.034 0.000 2.930 106 H HA 0.306 4.859 4.556 -0.005 0.000 0.371 106 H C -1.853 173.494 175.328 0.031 0.000 1.169 106 H CA -1.988 54.113 56.048 0.088 0.000 1.157 106 H CB 2.663 32.441 29.762 0.028 0.000 1.789 106 H HN 0.389 nan 8.280 nan 0.000 0.547 107 P HA -0.098 nan 4.420 nan 0.000 0.230 107 P C -0.455 176.961 177.300 0.193 0.000 1.158 107 P CA 0.904 64.117 63.100 0.188 0.000 0.769 107 P CB 0.627 32.374 31.700 0.079 0.000 0.807 108 Q N 0.175 120.133 119.800 0.262 0.000 2.337 108 Q HA 0.286 4.623 4.340 -0.005 0.000 0.266 108 Q C -0.610 175.364 176.000 -0.043 0.000 1.023 108 Q CA -0.759 55.083 55.803 0.064 0.000 0.829 108 Q CB 1.715 30.482 28.738 0.048 0.000 1.306 108 Q HN -0.021 nan 8.270 nan 0.000 0.449 109 E N 0.254 120.439 120.200 -0.026 0.000 2.376 109 E HA 0.292 4.639 4.350 -0.005 0.000 0.266 109 E C 0.720 177.275 176.600 -0.074 0.000 1.009 109 E CA 1.115 57.493 56.400 -0.036 0.000 0.902 109 E CB 0.523 30.217 29.700 -0.011 0.000 0.972 109 E HN 0.861 nan 8.360 nan 0.000 0.439 110 G N 2.040 110.788 108.800 -0.086 0.000 2.179 110 G HA2 -0.328 3.630 3.960 -0.005 0.000 0.220 110 G HA3 -0.328 3.630 3.960 -0.005 0.000 0.220 110 G C 1.127 175.938 174.900 -0.149 0.000 0.990 110 G CA 0.379 45.423 45.100 -0.095 0.000 0.646 110 G HN 0.657 nan 8.290 nan 0.000 0.517 111 A N 0.564 123.232 122.820 -0.253 0.000 1.892 111 A HA 0.280 4.597 4.320 -0.005 0.000 0.218 111 A C 2.758 180.204 177.584 -0.231 0.000 1.188 111 A CA 2.982 54.775 52.037 -0.406 0.000 0.631 111 A CB -0.815 17.697 19.000 -0.815 0.000 0.822 111 A HN 1.817 nan 8.150 nan 0.000 0.447 112 A N -1.229 121.502 122.820 -0.148 0.000 2.119 112 A HA 0.088 4.405 4.320 -0.005 0.000 0.216 112 A C 2.081 179.608 177.584 -0.095 0.000 1.152 112 A CA 1.632 53.615 52.037 -0.090 0.000 0.708 112 A CB -0.302 18.665 19.000 -0.055 0.000 0.805 112 A HN 0.466 nan 8.150 nan 0.000 0.460 113 R N 0.061 120.505 120.500 -0.093 0.000 2.055 113 R HA 0.096 4.433 4.340 -0.005 0.000 0.226 113 R C 1.880 178.129 176.300 -0.086 0.000 1.135 113 R CA 1.556 57.599 56.100 -0.094 0.000 0.959 113 R CB -1.063 29.195 30.300 -0.070 0.000 0.854 113 R HN 0.397 nan 8.270 nan 0.000 0.431 114 L N 0.349 121.541 121.223 -0.052 0.000 2.043 114 L HA -0.170 4.167 4.340 -0.005 0.000 0.212 114 L C 2.150 179.088 176.870 0.113 0.000 1.075 114 L CA 2.041 56.901 54.840 0.033 0.000 0.752 114 L CB -0.582 41.498 42.059 0.034 0.000 0.891 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -1.378 121.463 122.820 0.036 0.000 1.948 115 A HA -0.276 4.041 4.320 -0.005 0.000 0.220 115 A C 2.287 179.866 177.584 -0.008 0.000 1.177 115 A CA 2.415 54.489 52.037 0.061 0.000 0.636 115 A CB -1.237 17.765 19.000 0.002 0.000 0.815 115 A HN 0.501 nan 8.150 nan 0.000 0.449 116 T N 0.029 114.475 114.554 -0.180 0.000 2.849 116 T HA -0.133 4.214 4.350 -0.005 0.000 0.270 116 T C 1.529 176.074 174.700 -0.259 0.000 1.066 116 T CA 1.710 63.551 62.100 -0.431 0.000 1.130 116 T CB -0.302 68.243 68.868 -0.538 0.000 0.864 116 T HN 0.740 nan 8.240 nan 0.000 0.481 117 E N -0.786 119.286 120.200 -0.213 0.000 2.400 117 E HA 0.067 4.414 4.350 -0.005 0.000 0.195 117 E C 1.010 177.272 176.600 -0.564 0.000 1.012 117 E CA 0.517 56.686 56.400 -0.386 0.000 0.875 117 E CB 0.096 29.469 29.700 -0.545 0.000 0.859 117 E HN 0.559 nan 8.360 nan 0.000 0.498 118 F N 0.668 120.585 119.950 -0.054 0.000 2.706 118 F HA 0.080 4.604 4.527 -0.005 0.000 0.308 118 F C 1.981 177.767 175.800 -0.023 0.000 1.095 118 F CA 0.012 57.991 58.000 -0.036 0.000 1.244 118 F CB 0.612 39.588 39.000 -0.040 0.000 1.063 118 F HN -0.095 nan 8.300 nan 0.000 0.582 119 S N -0.687 115.077 115.700 0.106 0.000 2.650 119 S HA 0.378 4.845 4.470 -0.005 0.000 0.219 119 S C 1.718 176.364 174.600 0.076 0.000 0.960 119 S CA 0.268 58.524 58.200 0.094 0.000 0.925 119 S CB -0.759 62.510 63.200 0.115 0.000 0.775 119 S HN 0.552 nan 8.310 nan 0.000 0.525 120 G N 3.502 112.333 108.800 0.052 0.000 2.602 120 G HA2 -0.435 3.522 3.960 -0.005 0.000 0.310 120 G HA3 -0.435 3.522 3.960 -0.005 0.000 0.310 120 G C 0.409 175.331 174.900 0.038 0.000 1.183 120 G CA 0.574 45.693 45.100 0.032 0.000 0.979 120 G HN 0.653 nan 8.290 nan 0.000 0.545 121 N N 0.055 118.765 118.700 0.017 0.000 2.205 121 N HA 0.373 5.110 4.740 -0.005 0.000 0.201 121 N C 0.346 175.830 175.510 -0.043 0.000 1.128 121 N CA 0.516 53.554 53.050 -0.020 0.000 0.867 121 N CB 0.806 39.270 38.487 -0.038 0.000 0.996 121 N HN 0.534 nan 8.380 nan 0.000 0.503 122 V N 4.054 123.976 119.914 0.013 0.000 2.450 122 V HA 0.118 4.235 4.120 -0.005 0.000 0.281 122 V C -1.819 174.300 176.094 0.041 0.000 1.019 122 V CA -1.305 61.002 62.300 0.011 0.000 1.062 122 V CB 0.284 32.129 31.823 0.037 0.000 0.979 122 V HN 0.165 nan 8.190 nan 0.000 0.477 123 P HA 0.126 nan 4.420 nan 0.000 0.268 123 P C -0.560 176.827 177.300 0.145 0.000 1.205 123 P CA 0.297 63.346 63.100 -0.085 0.000 0.771 123 P CB 1.401 32.988 31.700 -0.188 0.000 0.858 124 V N 4.015 124.158 119.914 0.381 0.000 2.555 124 V HA 0.589 4.706 4.120 -0.005 0.000 0.302 124 V C -1.220 174.943 176.094 0.115 0.000 1.038 124 V CA -0.918 61.473 62.300 0.152 0.000 0.887 124 V CB 1.419 33.279 31.823 0.060 0.000 0.991 124 V HN 0.203 nan 8.190 nan 0.000 0.434 125 L N 4.627 125.870 121.223 0.034 0.000 2.346 125 L HA 0.585 4.922 4.340 -0.005 0.000 0.276 125 L C -0.086 176.798 176.870 0.023 0.000 1.006 125 L CA -0.409 54.466 54.840 0.059 0.000 0.817 125 L CB 1.584 43.699 42.059 0.093 0.000 1.272 125 L HN 0.768 nan 8.230 nan 0.000 0.421 126 N N 1.338 120.089 118.700 0.086 0.000 2.414 126 N HA 0.452 5.189 4.740 -0.005 0.000 0.256 126 N C 0.267 175.888 175.510 0.185 0.000 1.029 126 N CA -0.045 53.050 53.050 0.074 0.000 0.948 126 N CB 1.792 40.322 38.487 0.072 0.000 1.102 126 N HN 0.732 nan 8.380 nan 0.000 0.496 127 A N 2.366 125.235 122.820 0.080 0.000 2.275 127 A HA 0.493 4.810 4.320 -0.005 0.000 0.212 127 A C 0.673 178.192 177.584 -0.108 0.000 1.201 127 A CA 0.344 52.494 52.037 0.188 0.000 0.843 127 A CB -0.629 18.357 19.000 -0.023 0.000 0.873 127 A HN 0.885 nan 8.150 nan 0.000 0.492 128 G N 1.130 109.853 108.800 -0.129 0.000 2.897 128 G HA2 0.276 4.233 3.960 -0.005 0.000 0.392 128 G HA3 0.276 4.233 3.960 -0.005 0.000 0.392 128 G C -1.361 173.501 174.900 -0.064 0.000 1.263 128 G CA -0.268 44.696 45.100 -0.226 0.000 1.185 128 G HN 0.405 nan 8.290 nan 0.000 0.573 129 D N 2.024 122.415 120.400 -0.015 0.000 2.493 129 D HA 0.561 5.198 4.640 -0.005 0.000 0.235 129 D C 1.272 177.578 176.300 0.010 0.000 1.117 129 D CA 0.503 54.497 54.000 -0.010 0.000 0.930 129 D CB 0.600 41.374 40.800 -0.042 0.000 1.010 129 D HN 1.742 nan 8.370 nan 0.000 0.514 130 G N 2.822 111.643 108.800 0.035 0.000 2.574 130 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.286 130 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.286 130 G C 0.739 175.668 174.900 0.050 0.000 1.212 130 G CA 0.624 45.751 45.100 0.044 0.000 0.979 130 G HN 1.056 nan 8.290 nan 0.000 0.557 131 S N 0.643 116.379 115.700 0.061 0.000 2.634 131 S HA 0.214 4.681 4.470 -0.005 0.000 0.221 131 S C 1.282 175.947 174.600 0.109 0.000 0.952 131 S CA 1.042 59.297 58.200 0.091 0.000 0.930 131 S CB 0.336 63.602 63.200 0.111 0.000 0.780 131 S HN 0.913 nan 8.310 nan 0.000 0.498 132 N N 1.468 120.217 118.700 0.082 0.000 2.349 132 N HA 0.077 4.814 4.740 -0.005 0.000 0.202 132 N C 0.181 175.759 175.510 0.112 0.000 1.041 132 N CA 0.958 54.060 53.050 0.087 0.000 0.970 132 N CB 0.059 38.571 38.487 0.043 0.000 1.173 132 N HN 0.202 nan 8.380 nan 0.000 0.493 133 Q N -0.729 119.131 119.800 0.100 0.000 2.387 133 Q HA 0.252 4.589 4.340 -0.005 0.000 0.273 133 Q C -1.304 174.810 176.000 0.191 0.000 1.089 133 Q CA -0.445 55.437 55.803 0.131 0.000 0.824 133 Q CB 1.720 30.517 28.738 0.098 0.000 1.367 133 Q HN 0.563 nan 8.270 nan 0.000 0.443 134 H N 2.322 121.447 119.070 0.091 0.000 2.643 134 H HA 0.227 4.780 4.556 -0.005 0.000 0.229 134 H C -2.137 173.255 175.328 0.106 0.000 1.410 134 H CA -1.796 54.315 56.048 0.106 0.000 1.458 134 H CB 0.707 30.537 29.762 0.113 0.000 1.792 134 H HN 0.291 nan 8.280 nan 0.000 0.563 135 P HA -0.135 nan 4.420 nan 0.000 0.220 135 P C 1.223 178.566 177.300 0.072 0.000 1.148 135 P CA 1.387 64.559 63.100 0.120 0.000 0.803 135 P CB 0.193 31.967 31.700 0.123 0.000 0.782 136 T N -2.597 112.009 114.554 0.086 0.000 2.951 136 T HA -0.148 4.199 4.350 -0.005 0.000 0.268 136 T C 2.071 176.691 174.700 -0.134 0.000 1.073 136 T CA 1.071 63.166 62.100 -0.009 0.000 1.134 136 T CB -0.705 68.205 68.868 0.070 0.000 0.884 136 T HN 0.081 nan 8.240 nan 0.000 0.479 137 Q N 1.508 121.127 119.800 -0.301 0.000 2.123 137 Q HA -0.004 4.333 4.340 -0.005 0.000 0.199 137 Q C 2.241 178.201 176.000 -0.067 0.000 0.966 137 Q CA 1.809 57.450 55.803 -0.270 0.000 0.845 137 Q CB -0.919 27.467 28.738 -0.587 0.000 0.907 137 Q HN 0.503 nan 8.270 nan 0.000 0.439 138 T N 0.794 115.323 114.554 -0.042 0.000 2.857 138 T HA 0.002 4.349 4.350 -0.005 0.000 0.266 138 T C 1.642 176.379 174.700 0.061 0.000 1.048 138 T CA 0.986 63.101 62.100 0.025 0.000 1.139 138 T CB -0.141 68.746 68.868 0.033 0.000 0.874 138 T HN 0.198 nan 8.240 nan 0.000 0.455 139 L N 0.972 122.227 121.223 0.053 0.000 2.017 139 L HA -0.079 4.258 4.340 -0.005 0.000 0.208 139 L C 2.443 179.381 176.870 0.113 0.000 1.073 139 L CA 1.262 56.150 54.840 0.079 0.000 0.745 139 L CB -0.644 41.443 42.059 0.048 0.000 0.894 139 L HN 0.335 nan 8.230 nan 0.000 0.432 140 L N -3.037 118.239 121.223 0.089 0.000 2.217 140 L HA -0.067 4.270 4.340 -0.005 0.000 0.211 140 L C 1.839 178.837 176.870 0.214 0.000 1.107 140 L CA 1.447 56.391 54.840 0.174 0.000 0.783 140 L CB -0.766 41.364 42.059 0.119 0.000 0.919 140 L HN 0.094 nan 8.230 nan 0.000 0.442 141 D N 0.976 121.474 120.400 0.165 0.000 2.117 141 D HA -0.128 4.509 4.640 -0.005 0.000 0.198 141 D C 2.364 178.749 176.300 0.142 0.000 0.982 141 D CA 1.687 55.795 54.000 0.180 0.000 0.828 141 D CB -0.179 40.703 40.800 0.137 0.000 0.967 141 D HN 0.441 nan 8.370 nan 0.000 0.464 142 L N -0.104 121.194 121.223 0.125 0.000 2.093 142 L HA -0.099 4.238 4.340 -0.005 0.000 0.208 142 L C 2.434 179.388 176.870 0.141 0.000 1.085 142 L CA 0.660 55.558 54.840 0.097 0.000 0.755 142 L CB -0.373 41.753 42.059 0.112 0.000 0.904 142 L HN -0.029 nan 8.230 nan 0.000 0.435 143 F N 0.545 120.529 119.950 0.055 0.000 2.102 143 F HA -0.257 4.267 4.527 -0.004 0.000 0.298 143 F C 2.471 178.319 175.800 0.081 0.000 1.105 143 F CA 1.838 59.877 58.000 0.064 0.000 1.239 143 F CB -0.081 38.976 39.000 0.093 0.000 0.991 143 F HN -0.062 nan 8.300 nan 0.000 0.474 144 T N 1.482 116.065 114.554 0.048 0.000 2.746 144 T HA -0.177 4.170 4.350 -0.005 0.000 0.267 144 T C 1.941 176.600 174.700 -0.069 0.000 1.039 144 T CA 1.874 63.965 62.100 -0.015 0.000 1.142 144 T CB -0.426 68.568 68.868 0.210 0.000 0.866 144 T HN 0.270 nan 8.240 nan 0.000 0.444 145 I N 0.924 121.479 120.570 -0.025 0.000 2.226 145 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 145 I C 2.864 178.898 176.117 -0.138 0.000 1.100 145 I CA 1.301 62.558 61.300 -0.073 0.000 1.374 145 I CB -0.414 37.559 38.000 -0.045 0.000 1.057 145 I HN 0.280 nan 8.210 nan 0.000 0.413 146 Q N 0.789 120.506 119.800 -0.138 0.000 2.084 146 Q HA -0.290 4.047 4.340 -0.005 0.000 0.202 146 Q C 2.281 178.163 176.000 -0.196 0.000 0.978 146 Q CA 1.756 57.467 55.803 -0.153 0.000 0.844 146 Q CB -0.091 28.589 28.738 -0.096 0.000 0.898 146 Q HN 0.530 nan 8.270 nan 0.000 0.426 147 Q N -0.316 119.304 119.800 -0.299 0.000 2.245 147 Q HA -0.097 4.240 4.340 -0.005 0.000 0.201 147 Q C 1.625 177.469 176.000 -0.259 0.000 0.955 147 Q CA 1.612 57.223 55.803 -0.321 0.000 0.870 147 Q CB 0.193 28.588 28.738 -0.572 0.000 0.945 147 Q HN 0.538 nan 8.270 nan 0.000 0.461 148 T N -1.728 112.647 114.554 -0.298 0.000 2.937 148 T HA 0.027 4.374 4.350 -0.005 0.000 0.260 148 T C 1.339 175.882 174.700 -0.261 0.000 1.051 148 T CA 0.626 62.501 62.100 -0.376 0.000 1.141 148 T CB 0.070 68.604 68.868 -0.556 0.000 0.879 148 T HN 0.166 nan 8.240 nan 0.000 0.459 149 E N 1.028 121.107 120.200 -0.201 0.000 2.307 149 E HA 0.279 4.626 4.350 -0.005 0.000 0.195 149 E C 1.891 178.417 176.600 -0.122 0.000 0.975 149 E CA 0.823 57.134 56.400 -0.149 0.000 0.878 149 E CB -0.128 29.494 29.700 -0.130 0.000 0.845 149 E HN 0.669 nan 8.360 nan 0.000 0.488 150 G N 1.924 110.650 108.800 -0.124 0.000 2.195 150 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.224 150 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.224 150 G C 0.377 175.221 174.900 -0.094 0.000 0.990 150 G CA 0.240 45.282 45.100 -0.096 0.000 0.639 150 G HN 0.332 nan 8.290 nan 0.000 0.514 151 R N -1.389 119.038 120.500 -0.121 0.000 2.741 151 R HA 0.621 4.958 4.340 -0.005 0.000 0.276 151 R C -0.529 175.640 176.300 -0.218 0.000 1.028 151 R CA -0.952 55.061 56.100 -0.146 0.000 0.865 151 R CB 0.141 30.375 30.300 -0.111 0.000 1.268 151 R HN 0.227 nan 8.270 nan 0.000 0.475 152 L N 0.242 121.259 121.223 -0.344 0.000 3.014 152 L HA 0.387 4.724 4.340 -0.005 0.000 0.263 152 L C -0.924 175.733 176.870 -0.354 0.000 1.207 152 L CA -0.052 54.465 54.840 -0.537 0.000 1.017 152 L CB 0.309 41.612 42.059 -1.260 0.000 1.360 152 L HN 0.588 nan 8.230 nan 0.000 0.560 153 D N -0.334 119.964 120.400 -0.171 0.000 2.481 153 D HA 0.316 4.953 4.640 -0.005 0.000 0.244 153 D C -0.115 176.130 176.300 -0.092 0.000 1.057 153 D CA -0.496 53.473 54.000 -0.052 0.000 0.848 153 D CB 0.880 41.680 40.800 0.000 0.000 1.388 153 D HN -0.072 nan 8.370 nan 0.000 0.475 154 N N 1.043 119.678 118.700 -0.108 0.000 2.738 154 N HA -0.184 4.553 4.740 -0.005 0.000 0.249 154 N C -1.128 174.254 175.510 -0.213 0.000 1.047 154 N CA 0.550 53.498 53.050 -0.169 0.000 0.707 154 N CB -0.947 37.466 38.487 -0.124 0.000 0.937 154 N HN 0.418 nan 8.380 nan 0.000 0.545 155 L N 0.581 121.668 121.223 -0.227 0.000 2.334 155 L HA 0.384 4.721 4.340 -0.005 0.000 0.273 155 L C 0.637 177.375 176.870 -0.220 0.000 1.013 155 L CA -0.697 54.038 54.840 -0.175 0.000 0.816 155 L CB 1.423 43.395 42.059 -0.144 0.000 1.278 155 L HN 0.117 nan 8.230 nan 0.000 0.431 156 H N 2.591 121.569 119.070 -0.153 0.000 2.661 156 H HA 0.323 4.876 4.556 -0.006 0.000 0.290 156 H C -0.941 174.350 175.328 -0.061 0.000 1.082 156 H CA -0.552 55.419 56.048 -0.128 0.000 1.234 156 H CB 1.495 31.310 29.762 0.089 0.000 1.387 156 H HN 0.190 nan 8.280 nan 0.000 0.476 157 V N 2.775 122.643 119.914 -0.076 0.000 2.394 157 V HA 0.424 4.541 4.120 -0.005 0.000 0.282 157 V C 0.388 176.595 176.094 0.189 0.000 1.031 157 V CA -0.712 61.605 62.300 0.028 0.000 0.881 157 V CB 1.273 33.058 31.823 -0.063 0.000 0.982 157 V HN 0.825 nan 8.190 nan 0.000 0.451 158 A N 7.201 130.175 122.820 0.256 0.000 2.317 158 A HA 0.890 5.207 4.320 -0.005 0.000 0.327 158 A C -0.383 177.390 177.584 0.315 0.000 1.178 158 A CA -0.627 51.596 52.037 0.310 0.000 0.817 158 A CB 0.894 20.009 19.000 0.191 0.000 1.189 158 A HN 0.713 nan 8.150 nan 0.000 0.489 159 M N 2.810 122.641 119.600 0.384 0.000 2.364 159 M HA 0.524 5.001 4.480 -0.005 0.000 0.334 159 M C -0.911 175.592 176.300 0.338 0.000 1.107 159 M CA -0.467 55.075 55.300 0.403 0.000 0.988 159 M CB 1.281 34.162 32.600 0.467 0.000 1.673 159 M HN 0.364 nan 8.290 nan 0.000 0.441 160 V N 0.910 120.976 119.914 0.253 0.000 3.001 160 V HA 0.943 5.060 4.120 -0.005 0.000 0.314 160 V C 0.552 176.730 176.094 0.140 0.000 1.099 160 V CA 0.291 62.721 62.300 0.215 0.000 0.989 160 V CB 1.750 33.684 31.823 0.186 0.000 1.040 160 V HN 1.134 nan 8.190 nan 0.000 0.434 161 G N 2.623 111.501 108.800 0.130 0.000 2.662 161 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.236 161 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.236 161 G C -0.200 174.692 174.900 -0.015 0.000 1.212 161 G CA 0.294 45.407 45.100 0.022 0.000 0.968 161 G HN 0.861 nan 8.290 nan 0.000 0.576 162 D N 2.122 122.523 120.400 0.002 0.000 2.619 162 D HA 0.413 5.050 4.640 -0.005 0.000 0.224 162 D C 2.010 178.317 176.300 0.012 0.000 1.133 162 D CA -0.123 53.892 54.000 0.024 0.000 1.017 162 D CB -0.559 40.287 40.800 0.077 0.000 1.077 162 D HN 0.405 nan 8.370 nan 0.000 0.503 163 L N 1.498 122.715 121.223 -0.011 0.000 2.217 163 L HA -0.080 4.257 4.340 -0.005 0.000 0.211 163 L C 2.305 179.157 176.870 -0.030 0.000 1.107 163 L CA 0.627 55.447 54.840 -0.033 0.000 0.783 163 L CB -0.194 41.823 42.059 -0.070 0.000 0.919 163 L HN 0.264 nan 8.230 nan 0.000 0.442 164 K N 0.054 120.395 120.400 -0.099 0.000 2.057 164 K HA -0.182 4.135 4.320 -0.005 0.000 0.206 164 K C 1.700 178.201 176.600 -0.165 0.000 1.050 164 K CA 1.717 57.863 56.287 -0.236 0.000 0.935 164 K CB 0.003 32.163 32.500 -0.568 0.000 0.715 164 K HN 0.170 nan 8.250 nan 0.000 0.439 165 Y N -0.809 119.521 120.300 0.049 0.000 2.462 165 Y HA 0.300 4.847 4.550 -0.005 0.000 0.253 165 Y C 0.959 176.792 175.900 -0.113 0.000 1.095 165 Y CA -0.147 57.965 58.100 0.020 0.000 1.283 165 Y CB 0.313 38.787 38.460 0.023 0.000 1.138 165 Y HN -0.014 nan 8.280 nan 0.000 0.522 166 G N 0.992 109.761 108.800 -0.053 0.000 2.346 166 G HA2 0.077 4.034 3.960 -0.005 0.000 0.275 166 G HA3 0.077 4.034 3.960 -0.005 0.000 0.275 166 G C 0.702 175.413 174.900 -0.315 0.000 1.190 166 G CA -0.338 44.698 45.100 -0.107 0.000 1.015 166 G HN 0.308 nan 8.290 nan 0.000 0.441 167 R N 0.988 121.406 120.500 -0.137 0.000 2.159 167 R HA -0.247 4.090 4.340 -0.005 0.000 0.249 167 R C 2.981 179.265 176.300 -0.026 0.000 1.136 167 R CA 2.494 58.563 56.100 -0.052 0.000 0.951 167 R CB -0.679 29.686 30.300 0.109 0.000 0.876 167 R HN 0.703 nan 8.270 nan 0.000 0.440 168 T N -0.390 114.191 114.554 0.045 0.000 2.684 168 T HA -0.160 4.187 4.350 -0.005 0.000 0.267 168 T C 2.096 176.839 174.700 0.072 0.000 1.036 168 T CA 1.749 63.916 62.100 0.111 0.000 1.148 168 T CB -0.951 68.054 68.868 0.228 0.000 0.863 168 T HN 0.285 nan 8.240 nan 0.000 0.436 169 V N 0.031 119.967 119.914 0.036 0.000 2.515 169 V HA -0.151 3.966 4.120 -0.005 0.000 0.250 169 V C 2.504 178.613 176.094 0.024 0.000 1.058 169 V CA 1.621 63.944 62.300 0.039 0.000 1.064 169 V CB -1.191 30.666 31.823 0.058 0.000 0.675 169 V HN 0.422 nan 8.190 nan 0.000 0.461 170 H N 1.108 120.153 119.070 -0.042 0.000 2.363 170 H HA 0.085 4.638 4.556 -0.005 0.000 0.301 170 H C 2.674 177.971 175.328 -0.051 0.000 1.074 170 H CA 1.653 57.647 56.048 -0.091 0.000 1.354 170 H CB -0.683 29.060 29.762 -0.032 0.000 1.397 170 H HN 0.514 nan 8.280 nan 0.000 0.516 171 S N 0.619 116.387 115.700 0.112 0.000 2.387 171 S HA -0.072 4.395 4.470 -0.005 0.000 0.226 171 S C 2.220 176.838 174.600 0.031 0.000 1.026 171 S CA 0.572 58.818 58.200 0.076 0.000 0.972 171 S CB -0.263 62.987 63.200 0.084 0.000 0.814 171 S HN 0.117 nan 8.310 nan 0.000 0.477 172 L N 2.022 123.236 121.223 -0.015 0.000 2.046 172 L HA -0.092 4.245 4.340 -0.005 0.000 0.208 172 L C 2.251 179.117 176.870 -0.007 0.000 1.077 172 L CA 1.820 56.629 54.840 -0.052 0.000 0.747 172 L CB -1.392 40.529 42.059 -0.231 0.000 0.896 172 L HN 0.234 nan 8.230 nan 0.000 0.432 173 T N -0.941 113.576 114.554 -0.061 0.000 2.674 173 T HA -0.245 4.102 4.350 -0.005 0.000 0.265 173 T C 1.791 176.427 174.700 -0.107 0.000 1.039 173 T CA 1.773 63.762 62.100 -0.185 0.000 1.150 173 T CB -0.274 68.429 68.868 -0.275 0.000 0.864 173 T HN 0.436 nan 8.240 nan 0.000 0.427 174 Q N 0.583 120.349 119.800 -0.057 0.000 2.181 174 Q HA -0.058 4.279 4.340 -0.005 0.000 0.205 174 Q C 2.595 178.614 176.000 0.031 0.000 0.980 174 Q CA 1.418 57.212 55.803 -0.015 0.000 0.862 174 Q CB -0.308 28.436 28.738 0.010 0.000 0.905 174 Q HN 0.579 nan 8.270 nan 0.000 0.429 175 A N 0.505 123.366 122.820 0.068 0.000 1.874 175 A HA -0.068 4.249 4.320 -0.005 0.000 0.214 175 A C 1.975 179.700 177.584 0.235 0.000 1.189 175 A CA 0.748 52.859 52.037 0.125 0.000 0.615 175 A CB -0.475 18.614 19.000 0.150 0.000 0.830 175 A HN 0.277 nan 8.150 nan 0.000 0.443 176 L N -0.492 120.900 121.223 0.282 0.000 2.275 176 L HA -0.112 4.225 4.340 -0.005 0.000 0.215 176 L C 2.732 179.851 176.870 0.416 0.000 1.119 176 L CA 0.703 55.806 54.840 0.438 0.000 0.790 176 L CB -0.358 41.963 42.059 0.437 0.000 0.919 176 L HN 0.436 nan 8.230 nan 0.000 0.443 177 A N -0.212 122.763 122.820 0.258 0.000 2.239 177 A HA -0.115 4.202 4.320 -0.005 0.000 0.209 177 A C 2.062 179.692 177.584 0.075 0.000 1.171 177 A CA 0.914 53.056 52.037 0.175 0.000 0.768 177 A CB -0.264 18.770 19.000 0.057 0.000 0.790 177 A HN 0.348 nan 8.150 nan 0.000 0.478 178 K N -1.447 118.948 120.400 -0.008 0.000 2.379 178 K HA 0.207 4.524 4.320 -0.005 0.000 0.194 178 K C -0.567 175.818 176.600 -0.359 0.000 1.031 178 K CA 0.092 56.246 56.287 -0.221 0.000 1.037 178 K CB 0.178 32.453 32.500 -0.376 0.000 0.824 178 K HN 0.478 nan 8.250 nan 0.000 0.516 179 F N 1.097 121.080 119.950 0.055 0.000 2.461 179 F HA 0.244 4.769 4.527 -0.005 0.000 0.337 179 F C 0.517 176.335 175.800 0.029 0.000 1.079 179 F CA -1.034 56.987 58.000 0.036 0.000 1.032 179 F CB 0.763 39.781 39.000 0.029 0.000 1.327 179 F HN -0.175 nan 8.300 nan 0.000 0.491 180 D N -0.501 120.027 120.400 0.213 0.000 2.252 180 D HA 0.427 5.064 4.640 -0.005 0.000 0.245 180 D C 0.638 176.962 176.300 0.040 0.000 1.009 180 D CA 0.062 54.120 54.000 0.097 0.000 0.870 180 D CB 1.766 42.605 40.800 0.064 0.000 1.251 180 D HN 0.765 nan 8.370 nan 0.000 0.460 181 G N 1.691 110.492 108.800 0.002 0.000 2.157 181 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.248 181 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.248 181 G C 0.221 175.034 174.900 -0.145 0.000 0.979 181 G CA -0.388 44.674 45.100 -0.064 0.000 0.650 181 G HN 0.481 nan 8.290 nan 0.000 0.529 182 N N 0.137 118.754 118.700 -0.138 0.000 2.525 182 N HA 0.562 5.299 4.740 -0.005 0.000 0.271 182 N C 0.239 175.499 175.510 -0.416 0.000 1.194 182 N CA 0.021 52.872 53.050 -0.332 0.000 0.964 182 N CB 1.309 39.602 38.487 -0.323 0.000 1.126 182 N HN 0.498 nan 8.380 nan 0.000 0.452 183 R N 1.268 121.379 120.500 -0.650 0.000 2.561 183 R HA 0.469 4.806 4.340 -0.005 0.000 0.297 183 R C -1.924 173.818 176.300 -0.930 0.000 0.969 183 R CA -0.429 55.312 56.100 -0.598 0.000 0.879 183 R CB 0.187 30.216 30.300 -0.452 0.000 1.178 183 R HN 0.386 nan 8.270 nan 0.000 0.445 184 F N 4.610 124.249 119.950 -0.518 0.000 2.493 184 F HA 0.455 4.979 4.527 -0.004 0.000 0.329 184 F C -0.799 174.523 175.800 -0.796 0.000 1.126 184 F CA -0.609 57.020 58.000 -0.619 0.000 0.937 184 F CB 1.634 40.250 39.000 -0.639 0.000 1.146 184 F HN 0.391 nan 8.300 nan 0.000 0.442 185 Y N 2.808 123.031 120.300 -0.128 0.000 2.328 185 Y HA 0.536 5.083 4.550 -0.006 0.000 0.337 185 Y C -0.870 175.053 175.900 0.038 0.000 0.966 185 Y CA -1.062 57.020 58.100 -0.029 0.000 1.136 185 Y CB 0.933 39.370 38.460 -0.038 0.000 1.170 185 Y HN 0.333 nan 8.280 nan 0.000 0.470 186 F N 4.305 124.535 119.950 0.467 0.000 2.385 186 F HA 0.483 5.008 4.527 -0.004 0.000 0.360 186 F C -0.214 175.771 175.800 0.309 0.000 1.122 186 F CA -1.525 56.663 58.000 0.314 0.000 1.090 186 F CB 0.677 39.800 39.000 0.205 0.000 1.150 186 F HN 0.310 nan 8.300 nan 0.000 0.472 187 I N 3.902 124.741 120.570 0.448 0.000 2.428 187 I HA 0.628 4.795 4.170 -0.005 0.000 0.279 187 I C -0.218 176.173 176.117 0.456 0.000 1.040 187 I CA -0.317 61.233 61.300 0.417 0.000 1.171 187 I CB 0.654 38.844 38.000 0.316 0.000 1.312 187 I HN 0.654 nan 8.210 nan 0.000 0.470 188 A N 7.818 130.881 122.820 0.405 0.000 2.475 188 A HA 0.873 5.190 4.320 -0.005 0.000 0.301 188 A C -2.748 174.870 177.584 0.055 0.000 1.059 188 A CA -1.612 50.522 52.037 0.162 0.000 0.710 188 A CB 1.402 20.436 19.000 0.056 0.000 1.288 188 A HN 0.366 nan 8.150 nan 0.000 0.408 189 P HA 0.019 nan 4.420 nan 0.000 0.265 189 P C -0.176 177.076 177.300 -0.080 0.000 1.193 189 P CA 0.290 63.215 63.100 -0.291 0.000 0.765 189 P CB 0.757 32.195 31.700 -0.436 0.000 0.823 190 D N 3.011 123.406 120.400 -0.007 0.000 2.310 190 D HA -0.149 4.488 4.640 -0.005 0.000 0.212 190 D C 1.454 177.745 176.300 -0.016 0.000 0.965 190 D CA 1.039 55.043 54.000 0.007 0.000 0.879 190 D CB -0.541 40.280 40.800 0.035 0.000 0.921 190 D HN 0.357 nan 8.370 nan 0.000 0.510 191 A N 0.416 123.224 122.820 -0.020 0.000 2.070 191 A HA 0.026 4.343 4.320 -0.005 0.000 0.220 191 A C 2.098 179.670 177.584 -0.021 0.000 1.159 191 A CA 0.694 52.727 52.037 -0.007 0.000 0.656 191 A CB -0.395 18.612 19.000 0.012 0.000 0.800 191 A HN 0.363 nan 8.150 nan 0.000 0.453 192 L N -0.981 120.212 121.223 -0.050 0.000 3.289 192 L HA 0.383 4.720 4.340 -0.005 0.000 0.291 192 L C 0.744 177.553 176.870 -0.102 0.000 1.279 192 L CA -0.391 54.404 54.840 -0.074 0.000 1.025 192 L CB 0.203 42.245 42.059 -0.029 0.000 1.413 192 L HN 0.297 nan 8.230 nan 0.000 0.593 193 A N 0.406 123.167 122.820 -0.099 0.000 2.296 193 A HA 0.431 4.748 4.320 -0.005 0.000 0.264 193 A C 0.190 177.666 177.584 -0.182 0.000 1.097 193 A CA -0.389 51.589 52.037 -0.100 0.000 0.811 193 A CB 0.297 19.260 19.000 -0.061 0.000 1.072 193 A HN 0.226 nan 8.150 nan 0.000 0.495 194 M N 0.835 120.286 119.600 -0.249 0.000 2.251 194 M HA 0.251 4.728 4.480 -0.005 0.000 0.343 194 M C -2.229 173.832 176.300 -0.400 0.000 1.245 194 M CA -1.782 53.263 55.300 -0.424 0.000 1.061 194 M CB -0.431 31.699 32.600 -0.783 0.000 1.723 194 M HN 0.302 nan 8.290 nan 0.000 0.449 195 P HA 0.054 nan 4.420 nan 0.000 0.269 195 P C 0.267 177.306 177.300 -0.435 0.000 1.209 195 P CA -0.203 62.657 63.100 -0.401 0.000 0.776 195 P CB 0.498 31.912 31.700 -0.477 0.000 0.876 196 E N 1.441 121.503 120.200 -0.230 0.000 2.038 196 E HA -0.214 4.133 4.350 -0.005 0.000 0.195 196 E C 1.836 178.316 176.600 -0.199 0.000 1.000 196 E CA 1.809 58.106 56.400 -0.172 0.000 0.803 196 E CB -0.799 28.870 29.700 -0.052 0.000 0.750 196 E HN 0.653 nan 8.360 nan 0.000 0.448 197 Y N -0.119 120.069 120.300 -0.188 0.000 2.315 197 Y HA -0.140 4.407 4.550 -0.005 0.000 0.288 197 Y C 2.010 177.782 175.900 -0.213 0.000 1.154 197 Y CA 0.819 58.816 58.100 -0.171 0.000 1.229 197 Y CB -0.460 37.908 38.460 -0.154 0.000 0.980 197 Y HN -0.056 nan 8.280 nan 0.000 0.540 198 I N 0.865 120.867 120.570 -0.946 0.000 2.202 198 I HA -0.235 3.932 4.170 -0.005 0.000 0.242 198 I C 2.439 178.251 176.117 -0.509 0.000 1.091 198 I CA 1.235 62.083 61.300 -0.754 0.000 1.368 198 I CB -1.039 36.431 38.000 -0.883 0.000 1.058 198 I HN 0.402 nan 8.210 nan 0.000 0.410 199 L N 0.182 121.064 121.223 -0.568 0.000 2.017 199 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 199 L C 2.296 179.049 176.870 -0.196 0.000 1.073 199 L CA 1.350 55.861 54.840 -0.547 0.000 0.745 199 L CB -0.789 40.909 42.059 -0.601 0.000 0.894 199 L HN 0.204 nan 8.230 nan 0.000 0.432 200 D N -0.140 120.190 120.400 -0.116 0.000 2.123 200 D HA -0.225 4.412 4.640 -0.005 0.000 0.196 200 D C 2.169 178.475 176.300 0.009 0.000 0.992 200 D CA 1.266 55.264 54.000 -0.004 0.000 0.833 200 D CB -0.091 40.716 40.800 0.012 0.000 0.954 200 D HN 0.231 nan 8.370 nan 0.000 0.455 201 M N 0.478 120.059 119.600 -0.031 0.000 2.086 201 M HA -0.140 4.337 4.480 -0.005 0.000 0.261 201 M C 2.105 178.406 176.300 0.003 0.000 1.067 201 M CA 1.093 56.385 55.300 -0.013 0.000 1.116 201 M CB -0.426 32.154 32.600 -0.034 0.000 1.348 201 M HN 0.001 nan 8.290 nan 0.000 0.407 202 L N 0.127 121.332 121.223 -0.030 0.000 2.079 202 L HA -0.261 4.076 4.340 -0.005 0.000 0.210 202 L C 1.954 178.928 176.870 0.173 0.000 1.081 202 L CA 1.332 56.202 54.840 0.050 0.000 0.752 202 L CB -0.990 41.060 42.059 -0.016 0.000 0.896 202 L HN 0.316 nan 8.230 nan 0.000 0.433 203 D N -0.285 120.233 120.400 0.198 0.000 2.277 203 D HA -0.121 4.516 4.640 -0.005 0.000 0.208 203 D C 1.991 178.356 176.300 0.109 0.000 0.962 203 D CA 0.741 54.857 54.000 0.193 0.000 0.865 203 D CB 0.100 41.019 40.800 0.198 0.000 0.939 203 D HN 0.423 nan 8.370 nan 0.000 0.510 204 E N 0.643 120.889 120.200 0.077 0.000 2.150 204 E HA -0.093 4.254 4.350 -0.005 0.000 0.193 204 E C 1.383 178.013 176.600 0.049 0.000 0.985 204 E CA 0.744 57.175 56.400 0.052 0.000 0.814 204 E CB 0.147 29.869 29.700 0.037 0.000 0.752 204 E HN 0.145 nan 8.360 nan 0.000 0.466 205 K N -0.544 119.892 120.400 0.059 0.000 2.404 205 K HA 0.104 4.421 4.320 -0.005 0.000 0.194 205 K C 0.633 177.273 176.600 0.065 0.000 1.023 205 K CA 0.370 56.690 56.287 0.055 0.000 1.094 205 K CB 0.864 33.398 32.500 0.056 0.000 0.841 205 K HN 0.172 nan 8.250 nan 0.000 0.523 206 G N 2.216 111.062 108.800 0.077 0.000 2.249 206 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.273 206 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.273 206 G C -0.015 174.939 174.900 0.089 0.000 1.036 206 G CA -0.032 45.110 45.100 0.071 0.000 0.824 206 G HN 0.275 nan 8.290 nan 0.000 0.504 207 I N 0.908 121.566 120.570 0.148 0.000 2.365 207 I HA 0.495 4.662 4.170 -0.005 0.000 0.291 207 I C 1.036 177.306 176.117 0.255 0.000 1.004 207 I CA -0.395 61.023 61.300 0.196 0.000 1.311 207 I CB 1.537 39.688 38.000 0.252 0.000 1.401 207 I HN 0.306 nan 8.210 nan 0.000 0.491 208 A N 8.901 131.809 122.820 0.146 0.000 2.409 208 A HA 0.439 4.756 4.320 -0.005 0.000 0.267 208 A C -0.691 176.980 177.584 0.145 0.000 1.127 208 A CA -0.238 51.832 52.037 0.054 0.000 0.795 208 A CB 0.146 19.113 19.000 -0.056 0.000 1.061 208 A HN 0.830 nan 8.150 nan 0.000 0.502 209 W N 1.298 122.584 121.300 -0.024 0.000 3.167 209 W HA 0.699 5.356 4.660 -0.004 0.000 0.324 209 W C -0.963 175.529 176.519 -0.045 0.000 1.230 209 W CA -0.516 56.763 57.345 -0.110 0.000 1.184 209 W CB 0.809 30.230 29.460 -0.066 0.000 1.414 209 W HN 0.939 nan 8.180 nan 0.000 0.551 210 S N 1.244 117.036 115.700 0.154 0.000 2.588 210 S HA 0.796 5.263 4.470 -0.005 0.000 0.275 210 S C -1.164 173.700 174.600 0.441 0.000 1.130 210 S CA -1.063 57.233 58.200 0.160 0.000 0.855 210 S CB 2.344 65.667 63.200 0.205 0.000 1.116 210 S HN 0.500 nan 8.310 nan 0.000 0.472 211 L N 1.834 123.237 121.223 0.300 0.000 2.317 211 L HA 0.638 4.975 4.340 -0.005 0.000 0.281 211 L C -0.858 176.023 176.870 0.019 0.000 1.024 211 L CA -0.601 54.437 54.840 0.330 0.000 0.810 211 L CB 1.038 43.289 42.059 0.320 0.000 1.240 211 L HN 0.743 nan 8.230 nan 0.000 0.427 212 H N -0.529 118.677 119.070 0.228 0.000 2.717 212 H HA 0.256 4.809 4.556 -0.005 0.000 0.366 212 H C 0.381 175.776 175.328 0.111 0.000 1.132 212 H CA -0.544 55.581 56.048 0.127 0.000 1.180 212 H CB 2.025 31.830 29.762 0.071 0.000 1.678 212 H HN 0.566 nan 8.280 nan 0.000 0.537 213 S N 0.588 116.362 115.700 0.123 0.000 2.461 213 S HA 0.035 4.502 4.470 -0.005 0.000 0.228 213 S C 0.314 174.747 174.600 -0.278 0.000 1.005 213 S CA 0.407 58.626 58.200 0.032 0.000 0.942 213 S CB 0.077 63.286 63.200 0.015 0.000 0.776 213 S HN 0.616 nan 8.310 nan 0.000 0.514 214 S N -0.595 114.970 115.700 -0.224 0.000 2.537 214 S HA 0.548 5.015 4.470 -0.005 0.000 0.271 214 S C 0.408 174.891 174.600 -0.195 0.000 1.148 214 S CA -0.954 57.001 58.200 -0.408 0.000 0.868 214 S CB 0.439 63.423 63.200 -0.359 0.000 1.115 214 S HN 0.057 nan 8.310 nan 0.000 0.461 215 I N 1.731 122.186 120.570 -0.191 0.000 2.248 215 I HA -0.279 3.888 4.170 -0.005 0.000 0.248 215 I C 2.790 178.827 176.117 -0.133 0.000 1.107 215 I CA 2.116 63.344 61.300 -0.121 0.000 1.373 215 I CB -0.584 37.374 38.000 -0.069 0.000 1.055 215 I HN 0.957 nan 8.210 nan 0.000 0.418 216 E N 1.683 121.816 120.200 -0.112 0.000 2.130 216 E HA -0.295 4.052 4.350 -0.005 0.000 0.196 216 E C 1.691 178.226 176.600 -0.108 0.000 0.998 216 E CA 1.605 57.956 56.400 -0.081 0.000 0.806 216 E CB -0.575 29.095 29.700 -0.049 0.000 0.738 216 E HN 0.587 nan 8.360 nan 0.000 0.459 217 E N 0.543 120.675 120.200 -0.113 0.000 2.267 217 E HA -0.144 4.203 4.350 -0.005 0.000 0.197 217 E C 1.925 178.361 176.600 -0.274 0.000 0.998 217 E CA 1.593 57.927 56.400 -0.109 0.000 0.830 217 E CB 0.170 29.899 29.700 0.048 0.000 0.751 217 E HN 0.482 nan 8.360 nan 0.000 0.491 218 V N -3.312 116.370 119.914 -0.387 0.000 3.398 218 V HA 0.148 4.265 4.120 -0.005 0.000 0.298 218 V C 1.608 177.462 176.094 -0.399 0.000 1.496 218 V CA -0.150 61.809 62.300 -0.570 0.000 1.044 218 V CB 0.543 31.789 31.823 -0.962 0.000 0.880 218 V HN 0.031 nan 8.190 nan 0.000 0.443 219 M N 3.209 122.657 119.600 -0.253 0.000 2.116 219 M HA -0.144 4.333 4.480 -0.005 0.000 0.255 219 M C 1.896 178.082 176.300 -0.190 0.000 1.075 219 M CA 2.666 57.859 55.300 -0.180 0.000 1.087 219 M CB -0.891 31.652 32.600 -0.096 0.000 1.340 219 M HN 0.547 nan 8.290 nan 0.000 0.402 220 A N -1.646 121.054 122.820 -0.200 0.000 2.123 220 A HA -0.012 4.305 4.320 -0.005 0.000 0.214 220 A C 1.869 179.316 177.584 -0.228 0.000 1.152 220 A CA 1.132 53.058 52.037 -0.185 0.000 0.728 220 A CB -0.578 18.327 19.000 -0.158 0.000 0.814 220 A HN 0.674 nan 8.150 nan 0.000 0.464 221 E N -0.737 119.275 120.200 -0.314 0.000 2.452 221 E HA 0.144 4.491 4.350 -0.005 0.000 0.197 221 E C -0.513 175.808 176.600 -0.463 0.000 1.022 221 E CA -0.183 55.973 56.400 -0.407 0.000 0.890 221 E CB 0.526 29.960 29.700 -0.443 0.000 0.918 221 E HN 0.308 nan 8.360 nan 0.000 0.496 222 V N 1.910 121.639 119.914 -0.309 0.000 2.481 222 V HA 0.025 4.142 4.120 -0.005 0.000 0.286 222 V C 0.514 176.529 176.094 -0.132 0.000 1.042 222 V CA -0.102 62.090 62.300 -0.180 0.000 0.928 222 V CB 1.651 33.378 31.823 -0.160 0.000 0.986 222 V HN 0.075 nan 8.190 nan 0.000 0.462 223 D N 2.369 122.737 120.400 -0.053 0.000 2.369 223 D HA 0.186 4.823 4.640 -0.005 0.000 0.231 223 D C 0.175 176.456 176.300 -0.031 0.000 0.967 223 D CA 0.994 54.972 54.000 -0.036 0.000 0.905 223 D CB 0.590 41.397 40.800 0.011 0.000 1.044 223 D HN 0.216 nan 8.370 nan 0.000 0.487 224 I N 1.825 122.404 120.570 0.015 0.000 2.436 224 I HA 0.280 4.447 4.170 -0.005 0.000 0.289 224 I C -0.386 175.792 176.117 0.102 0.000 1.010 224 I CA -0.551 60.781 61.300 0.053 0.000 1.098 224 I CB 2.267 40.306 38.000 0.065 0.000 1.266 224 I HN -0.089 nan 8.210 nan 0.000 0.434 225 L N 7.458 128.751 121.223 0.117 0.000 2.277 225 L HA 0.380 4.717 4.340 -0.005 0.000 0.284 225 L C -1.394 175.609 176.870 0.220 0.000 1.028 225 L CA -0.719 54.204 54.840 0.138 0.000 0.835 225 L CB 1.052 43.154 42.059 0.073 0.000 1.215 225 L HN 0.540 nan 8.230 nan 0.000 0.425 226 Y N 6.162 126.525 120.300 0.106 0.000 2.518 226 Y HA 0.316 4.863 4.550 -0.005 0.000 0.344 226 Y C 0.079 176.010 175.900 0.053 0.000 0.982 226 Y CA -0.861 57.295 58.100 0.093 0.000 1.234 226 Y CB 0.631 39.158 38.460 0.112 0.000 1.114 226 Y HN 0.493 nan 8.280 nan 0.000 0.515 227 M N 4.137 123.633 119.600 -0.173 0.000 2.250 227 M HA 0.274 4.751 4.480 -0.005 0.000 0.344 227 M C -0.185 175.774 176.300 -0.569 0.000 1.150 227 M CA 0.186 55.363 55.300 -0.205 0.000 1.147 227 M CB 1.195 33.739 32.600 -0.093 0.000 1.498 227 M HN 0.503 nan 8.290 nan 0.000 0.461 228 T N 1.778 116.102 114.554 -0.383 0.000 2.893 228 T HA 0.496 4.843 4.350 -0.005 0.000 0.291 228 T C -0.338 174.222 174.700 -0.233 0.000 1.028 228 T CA -0.917 60.942 62.100 -0.401 0.000 0.995 228 T CB 1.912 70.707 68.868 -0.122 0.000 1.051 228 T HN 0.684 nan 8.240 nan 0.000 0.470 229 R N 1.382 121.804 120.500 -0.130 0.000 2.316 229 R HA 0.460 4.797 4.340 -0.005 0.000 0.314 229 R C -0.649 175.690 176.300 0.065 0.000 1.069 229 R CA -0.558 55.583 56.100 0.068 0.000 0.959 229 R CB -0.066 30.335 30.300 0.167 0.000 0.987 229 R HN 0.334 nan 8.270 nan 0.000 0.446 230 V N 4.098 124.064 119.914 0.087 0.000 2.403 230 V HA -0.011 4.106 4.120 -0.005 0.000 0.265 230 V C 0.604 176.802 176.094 0.173 0.000 1.034 230 V CA -0.049 62.313 62.300 0.104 0.000 1.036 230 V CB 0.242 32.108 31.823 0.073 0.000 1.032 230 V HN 0.838 nan 8.190 nan 0.000 0.478 231 Q N 4.690 124.563 119.800 0.123 0.000 2.369 231 Q HA 0.154 4.491 4.340 -0.005 0.000 0.247 231 Q C 1.183 177.225 176.000 0.070 0.000 1.083 231 Q CA -0.301 55.549 55.803 0.079 0.000 0.905 231 Q CB 0.432 29.193 28.738 0.039 0.000 1.305 231 Q HN 0.727 nan 8.270 nan 0.000 0.465 232 K N 2.080 122.478 120.400 -0.003 0.000 2.117 232 K HA -0.274 4.044 4.320 -0.005 0.000 0.215 232 K C 1.372 177.899 176.600 -0.122 0.000 1.053 232 K CA 2.086 58.235 56.287 -0.230 0.000 0.935 232 K CB -0.041 32.177 32.500 -0.470 0.000 0.719 232 K HN 0.683 nan 8.250 nan 0.000 0.460 233 E N 1.368 121.518 120.200 -0.084 0.000 2.511 233 E HA -0.127 4.220 4.350 -0.005 0.000 0.196 233 E C 1.277 177.858 176.600 -0.030 0.000 1.066 233 E CA 0.601 56.965 56.400 -0.060 0.000 0.871 233 E CB -0.010 29.652 29.700 -0.062 0.000 0.863 233 E HN 0.380 nan 8.360 nan 0.000 0.520 234 R N 0.227 120.721 120.500 -0.010 0.000 2.275 234 R HA 0.170 4.507 4.340 -0.005 0.000 0.199 234 R C 0.250 176.578 176.300 0.048 0.000 0.989 234 R CA 0.230 56.329 56.100 -0.000 0.000 1.016 234 R CB 0.195 30.499 30.300 0.007 0.000 0.918 234 R HN 0.071 nan 8.270 nan 0.000 0.473 235 L N 0.221 121.484 121.223 0.066 0.000 2.301 235 L HA 0.329 4.666 4.340 -0.005 0.000 0.264 235 L C -0.316 176.591 176.870 0.062 0.000 1.016 235 L CA -1.259 53.635 54.840 0.089 0.000 0.821 235 L CB 1.203 43.361 42.059 0.165 0.000 1.346 235 L HN -0.143 nan 8.230 nan 0.000 0.429 236 D N 2.056 122.496 120.400 0.066 0.000 2.382 236 D HA 0.167 4.804 4.640 -0.005 0.000 0.245 236 D C -1.370 174.972 176.300 0.070 0.000 1.120 236 D CA -0.932 53.097 54.000 0.049 0.000 0.890 236 D CB 1.365 42.193 40.800 0.047 0.000 1.201 236 D HN 0.274 nan 8.370 nan 0.000 0.433 237 P HA -0.196 nan 4.420 nan 0.000 0.216 237 P C 0.859 178.221 177.300 0.103 0.000 1.153 237 P CA 1.229 64.351 63.100 0.037 0.000 0.858 237 P CB 0.106 31.803 31.700 -0.005 0.000 0.789 238 S N 0.243 115.988 115.700 0.076 0.000 2.383 238 S HA -0.154 4.313 4.470 -0.005 0.000 0.227 238 S C 2.102 176.755 174.600 0.089 0.000 1.026 238 S CA 1.058 59.303 58.200 0.075 0.000 0.981 238 S CB -0.817 62.412 63.200 0.049 0.000 0.818 238 S HN 0.343 nan 8.310 nan 0.000 0.472 239 E N 0.526 120.782 120.200 0.093 0.000 2.047 239 E HA -0.210 4.137 4.350 -0.005 0.000 0.191 239 E C 1.942 178.594 176.600 0.086 0.000 0.987 239 E CA 1.054 57.502 56.400 0.080 0.000 0.799 239 E CB -0.284 29.460 29.700 0.074 0.000 0.752 239 E HN 0.621 nan 8.360 nan 0.000 0.449 240 Y N 0.930 121.231 120.300 0.002 0.000 2.053 240 Y HA -0.280 4.267 4.550 -0.005 0.000 0.277 240 Y C 2.122 178.026 175.900 0.007 0.000 1.159 240 Y CA 2.415 60.513 58.100 -0.003 0.000 1.125 240 Y CB -0.616 37.843 38.460 -0.002 0.000 0.969 240 Y HN 0.122 nan 8.280 nan 0.000 0.492 241 A N 0.090 123.051 122.820 0.235 0.000 2.015 241 A HA -0.177 4.140 4.320 -0.005 0.000 0.219 241 A C 2.080 179.682 177.584 0.030 0.000 1.163 241 A CA 1.442 53.553 52.037 0.124 0.000 0.646 241 A CB -0.824 18.283 19.000 0.178 0.000 0.806 241 A HN 0.609 nan 8.150 nan 0.000 0.448 242 N N 0.727 119.447 118.700 0.034 0.000 2.364 242 N HA -0.099 4.638 4.740 -0.005 0.000 0.183 242 N C 0.765 176.289 175.510 0.023 0.000 1.022 242 N CA 1.259 54.326 53.050 0.029 0.000 0.883 242 N CB -0.390 38.117 38.487 0.034 0.000 0.965 242 N HN 0.366 nan 8.380 nan 0.000 0.438 243 V N 0.154 120.066 119.914 -0.003 0.000 2.382 243 V HA 0.107 4.224 4.120 -0.005 0.000 0.250 243 V C 1.238 177.396 176.094 0.106 0.000 1.069 243 V CA -0.344 61.983 62.300 0.043 0.000 1.130 243 V CB -0.453 31.354 31.823 -0.026 0.000 1.165 243 V HN 0.287 nan 8.190 nan 0.000 0.483 244 K N 3.608 124.061 120.400 0.088 0.000 10.479 244 K HA -0.337 3.980 4.320 -0.005 0.000 0.489 244 K C 0.832 177.458 176.600 0.042 0.000 0.452 244 K CA 2.623 58.952 56.287 0.069 0.000 1.755 244 K CB -1.594 30.958 32.500 0.086 0.000 0.798 244 K HN 1.681 nan 8.250 nan 0.000 1.199 245 A N 1.210 124.055 122.820 0.041 0.000 2.519 245 A HA 0.272 4.589 4.320 -0.005 0.000 0.236 245 A C -0.384 177.220 177.584 0.032 0.000 0.875 245 A CA 0.565 52.614 52.037 0.020 0.000 1.172 245 A CB 0.613 19.609 19.000 -0.006 0.000 1.211 245 A HN 0.474 nan 8.150 nan 0.000 0.454 246 Q N -1.552 118.308 119.800 0.101 0.000 0.461 246 Q HA -0.219 4.118 4.340 -0.005 0.000 0.354 246 Q C -0.692 175.451 176.000 0.238 0.000 1.083 246 Q CA 1.582 57.516 55.803 0.219 0.000 0.268 246 Q CB -0.633 28.165 28.738 0.101 0.000 5.584 246 Q HN 0.773 nan 8.270 nan 0.000 0.327 247 F N 0.520 120.449 119.950 -0.036 0.000 2.542 247 F HA 0.435 4.960 4.527 -0.004 0.000 0.323 247 F C 0.304 176.098 175.800 -0.010 0.000 1.411 247 F CA -0.672 57.320 58.000 -0.013 0.000 1.124 247 F CB 1.187 40.183 39.000 -0.008 0.000 1.331 247 F HN 0.274 nan 8.300 nan 0.000 0.560 248 V N 0.009 120.003 119.914 0.133 0.000 2.876 248 V HA 0.708 4.825 4.120 -0.005 0.000 0.312 248 V C -1.290 174.837 176.094 0.055 0.000 1.085 248 V CA -1.111 61.240 62.300 0.085 0.000 0.945 248 V CB 2.226 34.088 31.823 0.065 0.000 1.017 248 V HN 0.315 nan 8.190 nan 0.000 0.428 249 L N 3.825 125.077 121.223 0.048 0.000 2.307 249 L HA 0.826 5.164 4.340 -0.005 0.000 0.282 249 L C -0.050 176.839 176.870 0.032 0.000 1.051 249 L CA -0.073 54.789 54.840 0.037 0.000 0.804 249 L CB 1.374 43.465 42.059 0.052 0.000 1.197 249 L HN 1.023 nan 8.230 nan 0.000 0.431 250 R N 2.911 123.423 120.500 0.019 0.000 2.888 250 R HA 0.710 5.047 4.340 -0.005 0.000 0.266 250 R C 0.595 176.903 176.300 0.013 0.000 1.020 250 R CA 0.199 56.307 56.100 0.013 0.000 0.963 250 R CB 1.822 32.118 30.300 -0.007 0.000 1.197 250 R HN 0.762 nan 8.270 nan 0.000 0.481 251 A N 0.689 123.521 122.820 0.019 0.000 1.972 251 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 251 A C 1.606 179.182 177.584 -0.013 0.000 1.169 251 A CA 1.949 54.003 52.037 0.029 0.000 0.635 251 A CB -0.786 18.233 19.000 0.032 0.000 0.810 251 A HN 0.796 nan 8.150 nan 0.000 0.446 252 S N 0.014 115.670 115.700 -0.075 0.000 2.515 252 S HA -0.088 4.379 4.470 -0.005 0.000 0.231 252 S C 0.831 175.195 174.600 -0.393 0.000 0.987 252 S CA 1.038 59.116 58.200 -0.203 0.000 0.936 252 S CB -0.278 62.807 63.200 -0.191 0.000 0.766 252 S HN 0.547 nan 8.310 nan 0.000 0.528 253 D N 1.643 121.929 120.400 -0.190 0.000 2.347 253 D HA 0.152 4.789 4.640 -0.005 0.000 0.213 253 D C 1.455 177.777 176.300 0.037 0.000 0.985 253 D CA 0.397 54.326 54.000 -0.119 0.000 0.879 253 D CB -0.161 40.609 40.800 -0.051 0.000 0.919 253 D HN 0.421 nan 8.370 nan 0.000 0.526 254 L N 0.692 121.942 121.223 0.044 0.000 2.591 254 L HA 0.039 4.376 4.340 -0.005 0.000 0.228 254 L C 2.164 179.156 176.870 0.203 0.000 1.133 254 L CA 0.148 55.053 54.840 0.108 0.000 0.880 254 L CB -0.579 41.573 42.059 0.156 0.000 1.033 254 L HN 0.236 nan 8.230 nan 0.000 0.450 255 H N -0.157 118.934 119.070 0.034 0.000 2.387 255 H HA -0.130 4.423 4.556 -0.004 0.000 0.299 255 H C 1.480 176.818 175.328 0.016 0.000 1.099 255 H CA 1.357 57.424 56.048 0.031 0.000 1.315 255 H CB -0.290 29.480 29.762 0.012 0.000 1.380 255 H HN 0.447 nan 8.280 nan 0.000 0.513 256 N N 1.621 120.354 118.700 0.055 0.000 2.270 256 N HA 0.159 4.896 4.740 -0.005 0.000 0.198 256 N C 0.144 175.613 175.510 -0.068 0.000 1.117 256 N CA 0.327 53.304 53.050 -0.122 0.000 0.845 256 N CB 0.388 38.715 38.487 -0.267 0.000 0.980 256 N HN 0.377 nan 8.380 nan 0.000 0.486 257 A N 1.414 124.213 122.820 -0.035 0.000 2.371 257 A HA 0.255 4.573 4.320 -0.005 0.000 0.257 257 A C 0.416 177.936 177.584 -0.106 0.000 1.089 257 A CA -0.496 51.462 52.037 -0.133 0.000 0.794 257 A CB 0.642 19.478 19.000 -0.274 0.000 1.029 257 A HN 0.228 nan 8.150 nan 0.000 0.488 258 K N 0.955 121.280 120.400 -0.126 0.000 2.344 258 K HA 0.202 4.519 4.320 -0.005 0.000 0.260 258 K C 1.372 177.994 176.600 0.036 0.000 0.988 258 K CA 0.344 56.596 56.287 -0.058 0.000 0.909 258 K CB 0.332 32.786 32.500 -0.077 0.000 0.968 258 K HN 0.728 nan 8.250 nan 0.000 0.505 259 A N 1.997 124.858 122.820 0.067 0.000 1.972 259 A HA -0.173 4.144 4.320 -0.005 0.000 0.219 259 A C 1.534 179.183 177.584 0.108 0.000 1.169 259 A CA 1.737 53.846 52.037 0.120 0.000 0.635 259 A CB -0.538 18.483 19.000 0.035 0.000 0.810 259 A HN 0.896 nan 8.150 nan 0.000 0.446 260 N N -1.156 117.558 118.700 0.023 0.000 2.280 260 N HA 0.035 4.772 4.740 -0.005 0.000 0.192 260 N C 0.612 176.082 175.510 -0.066 0.000 1.109 260 N CA -0.078 52.949 53.050 -0.038 0.000 0.855 260 N CB -0.133 38.313 38.487 -0.068 0.000 0.974 260 N HN 0.377 nan 8.380 nan 0.000 0.482 261 M N 1.916 121.476 119.600 -0.066 0.000 2.219 261 M HA 0.131 4.608 4.480 -0.005 0.000 0.353 261 M C -0.827 175.412 176.300 -0.102 0.000 1.304 261 M CA 0.417 55.630 55.300 -0.145 0.000 1.115 261 M CB 0.536 32.972 32.600 -0.274 0.000 1.664 261 M HN -0.099 nan 8.290 nan 0.000 0.459 262 K N 3.978 124.334 120.400 -0.074 0.000 2.328 262 K HA 0.626 4.943 4.320 -0.005 0.000 0.246 262 K C -1.336 175.309 176.600 0.075 0.000 0.955 262 K CA -0.720 55.569 56.287 0.002 0.000 0.817 262 K CB 2.175 34.592 32.500 -0.139 0.000 1.208 262 K HN 0.542 nan 8.250 nan 0.000 0.432 263 V N 2.921 122.937 119.914 0.171 0.000 2.435 263 V HA 0.438 4.555 4.120 -0.005 0.000 0.290 263 V C -0.410 175.865 176.094 0.302 0.000 1.030 263 V CA -0.909 61.520 62.300 0.214 0.000 0.881 263 V CB 1.277 33.257 31.823 0.262 0.000 0.983 263 V HN 0.472 nan 8.190 nan 0.000 0.445 264 L N 4.170 125.550 121.223 0.262 0.000 2.354 264 L HA 0.730 5.067 4.340 -0.005 0.000 0.264 264 L C -0.487 176.402 176.870 0.031 0.000 1.008 264 L CA -0.281 54.710 54.840 0.252 0.000 0.819 264 L CB 1.887 44.159 42.059 0.355 0.000 1.339 264 L HN 0.726 nan 8.230 nan 0.000 0.420 265 H N 1.988 120.983 119.070 -0.125 0.000 3.038 265 H HA 0.347 4.900 4.556 -0.005 0.000 0.362 265 H C -2.527 172.681 175.328 -0.201 0.000 1.167 265 H CA -1.566 54.291 56.048 -0.318 0.000 1.197 265 H CB 2.905 32.497 29.762 -0.283 0.000 1.840 265 H HN 0.240 nan 8.280 nan 0.000 0.540 266 P HA 0.040 nan 4.420 nan 0.000 0.230 266 P C -0.000 177.422 177.300 0.205 0.000 1.158 266 P CA 0.427 63.616 63.100 0.149 0.000 0.769 266 P CB 0.204 31.967 31.700 0.105 0.000 0.807 267 L N -2.419 118.974 121.223 0.283 0.000 0.628 267 L HA -0.135 4.203 4.340 -0.005 0.000 0.357 267 L C -1.861 175.072 176.870 0.105 0.000 1.003 267 L CA -0.826 54.041 54.840 0.046 0.000 1.222 267 L CB -1.477 40.603 42.059 0.035 0.000 0.017 267 L HN 0.085 nan 8.230 nan 0.000 0.108 268 P HA 0.100 nan 4.420 nan 0.000 0.268 268 P C -1.027 176.168 177.300 -0.176 0.000 1.205 268 P CA -0.015 63.064 63.100 -0.036 0.000 0.771 268 P CB 0.844 32.548 31.700 0.006 0.000 0.858 269 R N 2.184 122.469 120.500 -0.358 0.000 2.787 269 R HA 0.715 5.052 4.340 -0.005 0.000 0.271 269 R C -1.285 174.912 176.300 -0.171 0.000 0.993 269 R CA -0.735 55.095 56.100 -0.450 0.000 0.993 269 R CB 1.557 31.371 30.300 -0.810 0.000 1.155 269 R HN 0.400 nan 8.270 nan 0.000 0.486 270 V N 0.462 120.321 119.914 -0.092 0.000 5.798 270 V HA 0.100 4.217 4.120 -0.005 0.000 0.309 270 V C 0.061 176.150 176.094 -0.009 0.000 1.652 270 V CA 0.529 62.811 62.300 -0.030 0.000 0.731 270 V CB 1.392 33.215 31.823 0.001 0.000 1.366 270 V HN 0.968 nan 8.190 nan 0.000 0.422 271 D N 0.467 120.888 120.400 0.034 0.000 2.420 271 D HA -0.163 4.474 4.640 -0.005 0.000 0.233 271 D C 1.213 177.549 176.300 0.060 0.000 1.017 271 D CA 1.190 55.222 54.000 0.054 0.000 0.951 271 D CB -0.167 40.688 40.800 0.091 0.000 0.877 271 D HN 0.764 nan 8.370 nan 0.000 0.528 272 E N 0.534 120.768 120.200 0.056 0.000 2.158 272 E HA -0.015 4.332 4.350 -0.005 0.000 0.191 272 E C 0.953 177.572 176.600 0.032 0.000 0.982 272 E CA 0.276 56.717 56.400 0.068 0.000 0.823 272 E CB 0.251 30.021 29.700 0.116 0.000 0.766 272 E HN 0.380 nan 8.360 nan 0.000 0.468 273 I N 1.245 121.796 120.570 -0.031 0.000 2.465 273 I HA 0.382 4.549 4.170 -0.005 0.000 0.291 273 I C -0.433 175.664 176.117 -0.034 0.000 1.014 273 I CA -1.016 60.251 61.300 -0.054 0.000 1.093 273 I CB 1.977 39.853 38.000 -0.206 0.000 1.267 273 I HN -0.027 nan 8.210 nan 0.000 0.431 274 A N 3.894 126.719 122.820 0.008 0.000 2.316 274 A HA 0.384 4.701 4.320 -0.005 0.000 0.284 274 A C 1.178 178.788 177.584 0.043 0.000 1.115 274 A CA -0.280 51.770 52.037 0.022 0.000 0.812 274 A CB 0.548 19.564 19.000 0.027 0.000 1.064 274 A HN 0.832 nan 8.150 nan 0.000 0.489 275 T N 1.256 115.840 114.554 0.051 0.000 2.714 275 T HA -0.232 4.115 4.350 -0.005 0.000 0.268 275 T C 1.267 176.019 174.700 0.086 0.000 1.036 275 T CA 2.429 64.576 62.100 0.078 0.000 1.148 275 T CB -0.493 68.413 68.868 0.063 0.000 0.856 275 T HN 0.923 nan 8.240 nan 0.000 0.462 276 D N 0.920 121.359 120.400 0.065 0.000 2.350 276 D HA -0.036 4.601 4.640 -0.005 0.000 0.216 276 D C 1.773 178.120 176.300 0.078 0.000 0.968 276 D CA 0.302 54.338 54.000 0.060 0.000 0.894 276 D CB -0.733 40.090 40.800 0.040 0.000 0.909 276 D HN 0.328 nan 8.370 nan 0.000 0.520 277 V N 1.081 121.056 119.914 0.103 0.000 2.488 277 V HA -0.174 3.943 4.120 -0.005 0.000 0.246 277 V C 1.607 177.800 176.094 0.165 0.000 1.046 277 V CA 1.691 64.076 62.300 0.140 0.000 1.053 277 V CB -0.448 31.473 31.823 0.163 0.000 0.679 277 V HN 0.052 nan 8.190 nan 0.000 0.458 278 D N 0.162 120.676 120.400 0.189 0.000 2.221 278 D HA -0.173 4.464 4.640 -0.005 0.000 0.204 278 D C 2.139 178.495 176.300 0.093 0.000 0.982 278 D CA 1.130 55.238 54.000 0.181 0.000 0.857 278 D CB -0.173 40.770 40.800 0.239 0.000 0.934 278 D HN 0.373 nan 8.370 nan 0.000 0.475 279 K N 0.123 120.572 120.400 0.081 0.000 2.103 279 K HA -0.022 4.295 4.320 -0.005 0.000 0.204 279 K C 0.869 177.487 176.600 0.029 0.000 1.052 279 K CA 0.604 56.920 56.287 0.049 0.000 0.945 279 K CB 0.002 32.528 32.500 0.043 0.000 0.722 279 K HN 0.291 nan 8.250 nan 0.000 0.443 280 T N 0.135 114.712 114.554 0.037 0.000 2.856 280 T HA 0.071 4.418 4.350 -0.005 0.000 0.306 280 T C -1.657 173.032 174.700 -0.018 0.000 1.062 280 T CA -1.340 60.761 62.100 0.003 0.000 1.083 280 T CB 0.945 69.845 68.868 0.054 0.000 0.984 280 T HN -0.001 nan 8.240 nan 0.000 0.542 281 P HA 0.077 nan 4.420 nan 0.000 0.249 281 P C 0.397 177.707 177.300 0.017 0.000 1.241 281 P CA 0.555 63.625 63.100 -0.050 0.000 0.781 281 P CB -0.270 31.371 31.700 -0.098 0.000 1.088 282 H N -0.521 118.601 119.070 0.086 0.000 2.592 282 H HA 0.330 4.883 4.556 -0.005 0.000 0.265 282 H C 0.919 176.321 175.328 0.123 0.000 0.955 282 H CA -0.345 55.751 56.048 0.080 0.000 1.175 282 H CB 0.346 30.139 29.762 0.052 0.000 1.433 282 H HN 0.101 nan 8.280 nan 0.000 0.537 283 A N 0.760 123.684 122.820 0.175 0.000 2.444 283 A HA -0.029 4.288 4.320 -0.005 0.000 0.273 283 A C 0.015 177.532 177.584 -0.112 0.000 1.136 283 A CA -0.091 51.887 52.037 -0.100 0.000 0.799 283 A CB -0.175 18.686 19.000 -0.232 0.000 1.081 283 A HN 0.739 nan 8.150 nan 0.000 0.509 284 W N 3.553 124.559 121.300 -0.490 0.000 2.284 284 W HA 0.091 4.749 4.660 -0.004 0.000 0.334 284 W C 0.010 176.359 176.519 -0.284 0.000 0.917 284 W CA 0.008 57.171 57.345 -0.303 0.000 1.621 284 W CB 0.331 29.733 29.460 -0.097 0.000 1.129 284 W HN 1.073 nan 8.180 nan 0.000 0.528 285 Y N -1.693 118.516 120.300 -0.152 0.000 2.263 285 Y HA -0.078 4.469 4.550 -0.005 0.000 0.292 285 Y C 1.879 177.642 175.900 -0.228 0.000 1.130 285 Y CA 1.021 58.988 58.100 -0.221 0.000 1.179 285 Y CB -1.488 36.736 38.460 -0.394 0.000 0.998 285 Y HN -0.263 nan 8.280 nan 0.000 0.532 286 F N 0.854 120.758 119.950 -0.077 0.000 2.187 286 F HA -0.083 4.441 4.527 -0.005 0.000 0.295 286 F C 2.281 177.962 175.800 -0.197 0.000 1.091 286 F CA 0.698 58.649 58.000 -0.081 0.000 1.308 286 F CB -1.107 37.835 39.000 -0.096 0.000 1.030 286 F HN 0.021 nan 8.300 nan 0.000 0.487 287 Q N 0.285 119.904 119.800 -0.302 0.000 2.096 287 Q HA -0.252 4.085 4.340 -0.005 0.000 0.204 287 Q C 2.222 178.145 176.000 -0.129 0.000 0.982 287 Q CA 1.871 57.432 55.803 -0.402 0.000 0.850 287 Q CB -0.598 27.471 28.738 -1.115 0.000 0.901 287 Q HN 0.534 nan 8.270 nan 0.000 0.422 288 Q N 0.228 119.985 119.800 -0.071 0.000 2.029 288 Q HA -0.300 4.037 4.340 -0.005 0.000 0.209 288 Q C 2.002 178.093 176.000 0.152 0.000 0.999 288 Q CA 1.986 57.881 55.803 0.154 0.000 0.857 288 Q CB -0.392 28.470 28.738 0.206 0.000 0.926 288 Q HN 0.419 nan 8.270 nan 0.000 0.415 289 A N 0.478 123.377 122.820 0.133 0.000 1.927 289 A HA -0.229 4.088 4.320 -0.005 0.000 0.220 289 A C 2.313 179.948 177.584 0.085 0.000 1.185 289 A CA 2.124 54.235 52.037 0.124 0.000 0.639 289 A CB -1.644 17.460 19.000 0.173 0.000 0.820 289 A HN 0.692 nan 8.150 nan 0.000 0.451 290 G N -0.637 108.214 108.800 0.085 0.000 2.422 290 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.218 290 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.218 290 G C 1.344 176.323 174.900 0.130 0.000 1.146 290 G CA 1.010 46.157 45.100 0.078 0.000 0.769 290 G HN 0.731 nan 8.290 nan 0.000 0.547 291 N N 0.567 119.408 118.700 0.235 0.000 2.573 291 N HA 0.002 4.740 4.740 -0.005 0.000 0.187 291 N C 2.259 177.889 175.510 0.200 0.000 1.107 291 N CA 0.280 53.568 53.050 0.397 0.000 0.918 291 N CB -0.034 38.784 38.487 0.553 0.000 0.966 291 N HN 0.336 nan 8.380 nan 0.000 0.448 292 G N 1.594 110.436 108.800 0.070 0.000 2.476 292 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.218 292 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.218 292 G C 1.341 176.146 174.900 -0.158 0.000 1.164 292 G CA 0.669 45.745 45.100 -0.041 0.000 0.768 292 G HN 0.097 nan 8.290 nan 0.000 0.560 293 I N 0.697 121.120 120.570 -0.246 0.000 2.052 293 I HA -0.102 4.065 4.170 -0.005 0.000 0.235 293 I C 2.601 178.424 176.117 -0.490 0.000 1.046 293 I CA 0.537 61.585 61.300 -0.420 0.000 1.308 293 I CB -1.244 36.381 38.000 -0.626 0.000 1.031 293 I HN 0.122 nan 8.210 nan 0.000 0.395 294 F N 0.795 120.729 119.950 -0.027 0.000 2.120 294 F HA -0.237 4.287 4.527 -0.005 0.000 0.300 294 F C 2.499 178.173 175.800 -0.210 0.000 1.095 294 F CA 1.421 59.359 58.000 -0.103 0.000 1.249 294 F CB -1.525 37.414 39.000 -0.103 0.000 0.995 294 F HN 0.089 nan 8.300 nan 0.000 0.480 295 A N 0.101 122.853 122.820 -0.114 0.000 1.877 295 A HA -0.172 4.145 4.320 -0.005 0.000 0.216 295 A C 2.335 179.848 177.584 -0.118 0.000 1.186 295 A CA 1.557 53.500 52.037 -0.156 0.000 0.620 295 A CB -0.636 18.318 19.000 -0.075 0.000 0.822 295 A HN 0.326 nan 8.150 nan 0.000 0.443 296 R N -0.599 119.808 120.500 -0.155 0.000 2.148 296 R HA -0.073 4.264 4.340 -0.005 0.000 0.223 296 R C 2.382 178.656 176.300 -0.044 0.000 1.088 296 R CA 1.214 57.221 56.100 -0.154 0.000 0.985 296 R CB -0.251 29.826 30.300 -0.371 0.000 0.880 296 R HN 0.671 nan 8.270 nan 0.000 0.451 297 Q N 0.216 119.981 119.800 -0.058 0.000 2.124 297 Q HA -0.131 4.206 4.340 -0.005 0.000 0.202 297 Q C 2.227 178.236 176.000 0.014 0.000 0.977 297 Q CA 1.543 57.341 55.803 -0.008 0.000 0.850 297 Q CB -0.135 28.604 28.738 0.001 0.000 0.901 297 Q HN 0.349 nan 8.270 nan 0.000 0.429 298 A N 1.027 123.843 122.820 -0.006 0.000 1.858 298 A HA -0.204 4.114 4.320 -0.005 0.000 0.216 298 A C 2.068 179.665 177.584 0.023 0.000 1.190 298 A CA 1.283 53.320 52.037 -0.001 0.000 0.617 298 A CB -0.785 18.191 19.000 -0.040 0.000 0.827 298 A HN 0.316 nan 8.150 nan 0.000 0.443 299 L N -0.213 121.025 121.223 0.025 0.000 2.012 299 L HA -0.151 4.186 4.340 -0.005 0.000 0.210 299 L C 2.423 179.336 176.870 0.072 0.000 1.073 299 L CA 1.687 56.560 54.840 0.054 0.000 0.748 299 L CB -0.443 41.656 42.059 0.067 0.000 0.891 299 L HN 0.435 nan 8.230 nan 0.000 0.431 300 L N -1.384 119.888 121.223 0.081 0.000 2.093 300 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 300 L C 2.594 179.502 176.870 0.063 0.000 1.085 300 L CA 1.105 55.992 54.840 0.080 0.000 0.755 300 L CB -0.845 41.264 42.059 0.083 0.000 0.904 300 L HN 0.354 nan 8.230 nan 0.000 0.435 301 A N 0.137 122.992 122.820 0.057 0.000 1.898 301 A HA -0.135 4.182 4.320 -0.005 0.000 0.216 301 A C 2.231 179.861 177.584 0.076 0.000 1.181 301 A CA 1.258 53.330 52.037 0.058 0.000 0.620 301 A CB -0.575 18.453 19.000 0.047 0.000 0.819 301 A HN 0.332 nan 8.150 nan 0.000 0.442 302 L N -0.731 120.536 121.223 0.074 0.000 2.056 302 L HA -0.127 4.210 4.340 -0.005 0.000 0.207 302 L C 2.521 179.462 176.870 0.120 0.000 1.078 302 L CA 0.944 55.840 54.840 0.093 0.000 0.749 302 L CB -0.526 41.575 42.059 0.071 0.000 0.901 302 L HN 0.231 nan 8.230 nan 0.000 0.433 303 V N 0.037 119.991 119.914 0.068 0.000 2.358 303 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 303 V C 2.097 178.186 176.094 -0.008 0.000 1.047 303 V CA 1.492 63.793 62.300 0.002 0.000 1.035 303 V CB -0.217 31.599 31.823 -0.012 0.000 0.658 303 V HN 0.363 nan 8.190 nan 0.000 0.452 304 L N -0.524 120.740 121.223 0.068 0.000 2.592 304 L HA 0.186 4.523 4.340 -0.005 0.000 0.227 304 L C 0.567 177.583 176.870 0.243 0.000 1.127 304 L CA 0.267 55.170 54.840 0.105 0.000 0.884 304 L CB -0.114 41.986 42.059 0.069 0.000 1.065 304 L HN 0.324 nan 8.230 nan 0.000 0.457 305 N N -0.279 118.596 118.700 0.292 0.000 2.314 305 N HA 0.175 4.912 4.740 -0.005 0.000 0.294 305 N C 0.510 176.055 175.510 0.059 0.000 1.029 305 N CA -0.302 52.864 53.050 0.193 0.000 0.845 305 N CB 2.455 40.995 38.487 0.088 0.000 1.321 305 N HN -0.117 nan 8.380 nan 0.000 0.481 306 R N 1.085 121.404 120.500 -0.301 0.000 2.082 306 R HA -0.012 4.325 4.340 -0.005 0.000 0.234 306 R C -0.418 175.687 176.300 -0.325 0.000 1.136 306 R CA 1.775 57.440 56.100 -0.725 0.000 0.935 306 R CB 0.138 30.122 30.300 -0.526 0.000 0.842 306 R HN 0.608 nan 8.270 nan 0.000 0.430 307 D N -0.413 119.891 120.400 -0.160 0.000 2.896 307 D HA 0.208 4.845 4.640 -0.005 0.000 0.241 307 D C -1.101 175.175 176.300 -0.039 0.000 1.188 307 D CA -0.506 53.445 54.000 -0.082 0.000 0.879 307 D CB 1.912 42.668 40.800 -0.073 0.000 1.553 307 D HN -0.027 nan 8.370 nan 0.000 0.515 308 L N 2.020 123.236 121.223 -0.012 0.000 2.272 308 L HA 0.391 4.728 4.340 -0.005 0.000 0.289 308 L C -0.229 176.642 176.870 0.002 0.000 1.032 308 L CA -0.712 54.130 54.840 0.003 0.000 0.810 308 L CB 1.520 43.590 42.059 0.018 0.000 1.205 308 L HN 0.156 nan 8.230 nan 0.000 0.422 309 V N 6.143 126.058 119.914 0.002 0.000 2.370 309 V HA 0.579 4.696 4.120 -0.005 0.000 0.283 309 V C 0.242 176.340 176.094 0.008 0.000 1.023 309 V CA -0.407 61.895 62.300 0.003 0.000 0.857 309 V CB 1.914 33.736 31.823 -0.000 0.000 0.985 309 V HN 0.593 nan 8.190 nan 0.000 0.443 310 L N 0.000 121.229 121.223 0.010 0.000 2.949 310 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 310 L CA 0.000 54.847 54.840 0.012 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502