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 3ces_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFYPDPFDVI IIGGGHAGTE AAMAAARMGQ QTLLLTHNID TLGQMSCNPA DATA SEQUENCE IGGIGKGHLV KEVDALGGLM AKAIDQAGIQ FRILNASKGP AVRATRAQAD DATA SEQUENCE RVLYRQAVRT ALENQPNLMI FQQAVEDLIV ENDRVVGAVT QMGLKFRAKA DATA SEQUENCE VVLTVGTFLD GKIHIGXXXX XXXXXXXXXS IPLSRRLREL PLRVGRLKTG DATA SEQUENCE TPPRIDARTI DFSVLAQQHG DNPMPVFSFM GNASQHPQQV PCYITHTNEK DATA SEQUENCE THDVIRSNLD RSXXXXXXXX XXXXXXXPSI EDKVMRFADR NQHQIFLEPE DATA SEQUENCE GLTSNEIYPN GISTSLPFDV QMQIVRSMQG MENAKIVRPG YAIEYDFFDP DATA SEQUENCE RDLKPTLESK FIQGLFFAGQ INGTTGYEEA AAQGLLAGLN AARLSADKEG DATA SEQUENCE WAPARSQAYL GVLVDDLCTL GTKEPYRMFT SRAEYRLMLR EDNADLRLTE DATA SEQUENCE IGRELGLVDD ERWARFNEKL ENIERERQRL KSTWVTPSAX XAAEVNXHLT DATA SEQUENCE APLSXXXSGE DLLRRPEMTY EKLTTLTPFA PALTDEQAAE QVEIQVKYEG 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 0.000 176.141 176.300 -0.265 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.191 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 F N 1.397 121.305 119.950 -0.069 0.000 2.380 2 F HA 0.702 5.230 4.527 0.002 0.000 0.325 2 F C 0.325 176.048 175.800 -0.128 0.000 1.136 2 F CA 0.068 58.011 58.000 -0.094 0.000 1.171 2 F CB 0.812 39.778 39.000 -0.057 0.000 1.230 2 F HN 0.757 nan 8.300 nan 0.000 0.554 3 Y N 5.016 125.244 120.300 -0.120 0.000 2.359 3 Y HA 0.226 4.777 4.550 0.002 0.000 0.334 3 Y C -1.398 174.466 175.900 -0.060 0.000 1.058 3 Y CA -2.462 55.502 58.100 -0.227 0.000 1.244 3 Y CB 0.647 38.763 38.460 -0.575 0.000 1.187 3 Y HN 0.361 nan 8.280 nan 0.000 0.510 4 P HA -0.241 nan 4.420 nan 0.000 0.222 4 P C -0.615 176.496 177.300 -0.315 0.000 1.155 4 P CA 1.765 64.610 63.100 -0.426 0.000 0.890 4 P CB 0.211 31.583 31.700 -0.547 0.000 0.790 5 D N -0.768 119.425 120.400 -0.346 0.000 2.256 5 D HA 0.324 4.965 4.640 0.002 0.000 0.246 5 D C -2.388 173.851 176.300 -0.101 0.000 1.042 5 D CA -1.835 52.051 54.000 -0.189 0.000 0.841 5 D CB 1.371 42.033 40.800 -0.232 0.000 1.223 5 D HN 0.088 nan 8.370 nan 0.000 0.470 6 P HA 0.443 nan 4.420 nan 0.000 0.281 6 P C -0.924 176.187 177.300 -0.316 0.000 1.264 6 P CA -0.492 62.564 63.100 -0.073 0.000 0.824 6 P CB 0.878 32.559 31.700 -0.032 0.000 1.092 7 F N -0.653 119.369 119.950 0.121 0.000 2.579 7 F HA 0.295 4.823 4.527 0.002 0.000 0.324 7 F C 1.568 177.401 175.800 0.055 0.000 1.058 7 F CA -0.349 57.699 58.000 0.080 0.000 0.944 7 F CB 1.179 40.215 39.000 0.059 0.000 1.245 7 F HN 0.193 nan 8.300 nan 0.000 0.477 8 D N 0.427 120.959 120.400 0.220 0.000 2.103 8 D HA 0.009 4.650 4.640 0.002 0.000 0.199 8 D C 0.062 176.445 176.300 0.140 0.000 0.978 8 D CA 1.634 55.716 54.000 0.137 0.000 0.829 8 D CB 0.300 41.154 40.800 0.090 0.000 0.981 8 D HN 0.034 nan 8.370 nan 0.000 0.464 9 V N 1.299 121.297 119.914 0.141 0.000 2.709 9 V HA 0.383 4.504 4.120 0.002 0.000 0.308 9 V C -0.177 175.929 176.094 0.019 0.000 1.062 9 V CA -0.713 61.631 62.300 0.074 0.000 0.901 9 V CB 2.660 34.496 31.823 0.022 0.000 1.003 9 V HN -0.075 nan 8.190 nan 0.000 0.425 10 I N 4.850 125.419 120.570 -0.002 0.000 2.378 10 I HA 0.501 4.672 4.170 0.002 0.000 0.291 10 I C -1.022 175.058 176.117 -0.061 0.000 0.992 10 I CA -0.526 60.715 61.300 -0.098 0.000 1.154 10 I CB 1.960 39.907 38.000 -0.088 0.000 1.315 10 I HN 0.431 nan 8.210 nan 0.000 0.448 11 I N 7.336 127.846 120.570 -0.100 0.000 2.330 11 I HA 0.336 4.507 4.170 0.002 0.000 0.289 11 I C -0.133 175.953 176.117 -0.051 0.000 1.001 11 I CA -0.034 61.236 61.300 -0.050 0.000 1.193 11 I CB 1.137 39.112 38.000 -0.043 0.000 1.345 11 I HN 0.329 nan 8.210 nan 0.000 0.461 12 I N 6.307 126.873 120.570 -0.006 0.000 2.304 12 I HA 0.638 4.809 4.170 0.002 0.000 0.291 12 I C 0.653 176.818 176.117 0.079 0.000 1.018 12 I CA -0.189 61.126 61.300 0.026 0.000 1.260 12 I CB 0.599 38.614 38.000 0.025 0.000 1.390 12 I HN 0.788 nan 8.210 nan 0.000 0.475 13 G N 3.800 112.645 108.800 0.076 0.000 2.788 13 G HA2 0.000 3.961 3.960 0.002 0.000 0.686 13 G HA3 0.000 3.961 3.960 0.002 0.000 0.686 13 G C 0.065 174.984 174.900 0.032 0.000 1.147 13 G CA -0.436 44.714 45.100 0.084 0.000 0.755 13 G HN 0.979 nan 8.290 nan 0.000 0.634 14 G N 0.501 109.309 108.800 0.015 0.000 3.899 14 G HA2 0.677 4.638 3.960 0.002 0.000 0.293 14 G HA3 0.677 4.638 3.960 0.002 0.000 0.293 14 G C 0.980 175.833 174.900 -0.078 0.000 1.054 14 G CA 1.014 46.094 45.100 -0.034 0.000 0.846 14 G HN 1.435 nan 8.290 nan 0.000 0.525 15 G N -0.527 108.228 108.800 -0.074 0.000 2.529 15 G HA2 0.170 4.131 3.960 0.002 0.000 0.277 15 G HA3 0.170 4.131 3.960 0.002 0.000 0.277 15 G C 0.933 175.726 174.900 -0.179 0.000 1.383 15 G CA -0.359 44.630 45.100 -0.185 0.000 1.050 15 G HN 0.327 nan 8.290 nan 0.000 0.526 16 H N -0.315 118.780 119.070 0.042 0.000 2.421 16 H HA -0.117 4.439 4.556 0.002 0.000 0.298 16 H C 2.763 178.123 175.328 0.053 0.000 1.087 16 H CA 1.358 57.437 56.048 0.052 0.000 1.330 16 H CB -0.493 29.310 29.762 0.069 0.000 1.388 16 H HN 0.431 nan 8.280 nan 0.000 0.526 17 A N 1.193 124.106 122.820 0.154 0.000 1.855 17 A HA -0.056 4.265 4.320 0.002 0.000 0.215 17 A C 2.878 180.505 177.584 0.071 0.000 1.191 17 A CA 1.480 53.584 52.037 0.112 0.000 0.613 17 A CB -1.197 17.869 19.000 0.111 0.000 0.829 17 A HN 0.447 nan 8.150 nan 0.000 0.442 18 G N -1.487 107.342 108.800 0.049 0.000 2.448 18 G HA2 -0.111 3.850 3.960 0.002 0.000 0.219 18 G HA3 -0.111 3.850 3.960 0.002 0.000 0.219 18 G C 1.502 176.405 174.900 0.005 0.000 1.127 18 G CA 1.643 46.757 45.100 0.024 0.000 0.766 18 G HN 0.437 nan 8.290 nan 0.000 0.552 19 T N 0.541 115.099 114.554 0.006 0.000 2.770 19 T HA -0.022 4.329 4.350 0.002 0.000 0.263 19 T C 2.308 177.015 174.700 0.012 0.000 1.039 19 T CA 1.186 63.285 62.100 -0.003 0.000 1.142 19 T CB -0.052 68.814 68.868 -0.002 0.000 0.868 19 T HN 0.189 nan 8.240 nan 0.000 0.435 20 E N 1.268 121.490 120.200 0.038 0.000 2.072 20 E HA 0.024 4.375 4.350 0.002 0.000 0.191 20 E C 2.523 179.137 176.600 0.023 0.000 0.985 20 E CA 0.988 57.412 56.400 0.039 0.000 0.801 20 E CB -0.537 29.200 29.700 0.061 0.000 0.750 20 E HN 0.466 nan 8.360 nan 0.000 0.452 21 A N 1.839 124.672 122.820 0.020 0.000 1.865 21 A HA -0.158 4.163 4.320 0.002 0.000 0.217 21 A C 2.476 180.051 177.584 -0.016 0.000 1.191 21 A CA 2.453 54.490 52.037 -0.000 0.000 0.623 21 A CB -0.817 18.186 19.000 0.004 0.000 0.826 21 A HN 0.276 nan 8.150 nan 0.000 0.444 22 A N -0.998 121.812 122.820 -0.018 0.000 1.908 22 A HA -0.176 4.144 4.320 0.002 0.000 0.218 22 A C 2.183 179.754 177.584 -0.021 0.000 1.181 22 A CA 2.144 54.164 52.037 -0.030 0.000 0.627 22 A CB -0.507 18.469 19.000 -0.040 0.000 0.818 22 A HN 0.457 nan 8.150 nan 0.000 0.445 23 M N -0.722 118.870 119.600 -0.013 0.000 2.296 23 M HA -0.040 4.441 4.480 0.002 0.000 0.265 23 M C 2.399 178.696 176.300 -0.006 0.000 1.064 23 M CA 1.347 56.642 55.300 -0.008 0.000 1.109 23 M CB -1.333 31.265 32.600 -0.003 0.000 1.396 23 M HN 0.520 nan 8.290 nan 0.000 0.430 24 A N 0.263 123.079 122.820 -0.006 0.000 1.843 24 A HA 0.122 4.443 4.320 0.002 0.000 0.213 24 A C 2.405 179.977 177.584 -0.020 0.000 1.202 24 A CA 1.693 53.725 52.037 -0.009 0.000 0.607 24 A CB -0.955 18.043 19.000 -0.003 0.000 0.847 24 A HN 0.422 nan 8.150 nan 0.000 0.445 25 A N -0.195 122.609 122.820 -0.027 0.000 1.978 25 A HA 0.148 4.469 4.320 0.002 0.000 0.220 25 A C 2.416 179.994 177.584 -0.010 0.000 1.170 25 A CA 2.159 54.180 52.037 -0.027 0.000 0.636 25 A CB -0.836 18.144 19.000 -0.034 0.000 0.810 25 A HN 1.004 nan 8.150 nan 0.000 0.448 26 A N 0.543 123.359 122.820 -0.006 0.000 1.930 26 A HA -0.074 4.247 4.320 0.002 0.000 0.215 26 A C 2.198 179.783 177.584 0.001 0.000 1.176 26 A CA 1.368 53.409 52.037 0.006 0.000 0.632 26 A CB -0.424 18.580 19.000 0.007 0.000 0.819 26 A HN 0.697 nan 8.150 nan 0.000 0.445 27 R N -0.677 119.819 120.500 -0.007 0.000 2.148 27 R HA 0.103 4.444 4.340 0.002 0.000 0.223 27 R C 1.661 177.947 176.300 -0.023 0.000 1.088 27 R CA 1.467 57.560 56.100 -0.012 0.000 0.985 27 R CB -0.496 29.797 30.300 -0.012 0.000 0.880 27 R HN 0.418 nan 8.270 nan 0.000 0.451 28 M N 0.491 120.074 119.600 -0.027 0.000 2.549 28 M HA 0.081 4.562 4.480 0.002 0.000 0.260 28 M C 1.013 177.297 176.300 -0.026 0.000 1.076 28 M CA 1.567 56.844 55.300 -0.037 0.000 1.090 28 M CB 0.253 32.829 32.600 -0.039 0.000 1.418 28 M HN 0.690 nan 8.290 nan 0.000 0.486 29 G N -0.810 107.983 108.800 -0.012 0.000 2.179 29 G HA2 -0.162 3.799 3.960 0.002 0.000 0.220 29 G HA3 -0.162 3.799 3.960 0.002 0.000 0.220 29 G C 0.010 174.915 174.900 0.010 0.000 0.990 29 G CA -0.420 44.679 45.100 -0.002 0.000 0.646 29 G HN 0.364 nan 8.290 nan 0.000 0.517 30 Q N -0.012 119.795 119.800 0.013 0.000 2.417 30 Q HA 0.448 4.789 4.340 0.002 0.000 0.241 30 Q C 0.315 176.350 176.000 0.059 0.000 1.008 30 Q CA -0.049 55.772 55.803 0.030 0.000 0.901 30 Q CB 0.668 29.422 28.738 0.025 0.000 1.259 30 Q HN 0.360 nan 8.270 nan 0.000 0.489 31 Q N 0.956 120.810 119.800 0.090 0.000 2.307 31 Q HA 0.239 4.580 4.340 0.002 0.000 0.259 31 Q C -1.051 175.109 176.000 0.266 0.000 0.998 31 Q CA 0.386 56.290 55.803 0.167 0.000 0.923 31 Q CB 0.643 29.456 28.738 0.124 0.000 1.196 31 Q HN 0.402 nan 8.270 nan 0.000 0.416 32 T N 3.477 118.163 114.554 0.220 0.000 2.824 32 T HA 0.569 4.920 4.350 0.002 0.000 0.282 32 T C -1.193 173.430 174.700 -0.129 0.000 0.993 32 T CA -0.643 61.497 62.100 0.066 0.000 0.967 32 T CB 0.961 69.834 68.868 0.009 0.000 0.960 32 T HN 0.432 nan 8.240 nan 0.000 0.441 33 L N 3.960 124.934 121.223 -0.414 0.000 2.313 33 L HA 0.746 5.087 4.340 0.002 0.000 0.283 33 L C -1.332 175.292 176.870 -0.410 0.000 1.013 33 L CA -0.944 53.465 54.840 -0.719 0.000 0.816 33 L CB 1.273 42.472 42.059 -1.433 0.000 1.236 33 L HN 0.569 nan 8.230 nan 0.000 0.419 34 L N 6.193 127.234 121.223 -0.304 0.000 2.280 34 L HA 0.543 4.884 4.340 0.002 0.000 0.287 34 L C -1.343 175.417 176.870 -0.183 0.000 1.023 34 L CA -0.068 54.657 54.840 -0.192 0.000 0.819 34 L CB 1.011 42.999 42.059 -0.118 0.000 1.212 34 L HN 0.587 nan 8.230 nan 0.000 0.420 35 L N 4.990 126.117 121.223 -0.160 0.000 2.264 35 L HA 0.563 4.904 4.340 0.002 0.000 0.289 35 L C 0.173 177.025 176.870 -0.030 0.000 1.044 35 L CA -0.165 54.620 54.840 -0.092 0.000 0.807 35 L CB 1.536 43.540 42.059 -0.093 0.000 1.192 35 L HN 0.660 nan 8.230 nan 0.000 0.425 36 T N -0.293 114.242 114.554 -0.031 0.000 2.893 36 T HA 0.256 4.607 4.350 0.002 0.000 0.293 36 T C 0.666 175.353 174.700 -0.022 0.000 1.027 36 T CA -0.506 61.585 62.100 -0.014 0.000 0.988 36 T CB 1.008 69.834 68.868 -0.071 0.000 1.043 36 T HN 0.785 nan 8.240 nan 0.000 0.461 37 H N 3.062 122.109 119.070 -0.038 0.000 2.495 37 H HA 0.287 4.844 4.556 0.002 0.000 0.287 37 H C 0.700 175.994 175.328 -0.057 0.000 1.033 37 H CA 0.745 56.769 56.048 -0.039 0.000 1.307 37 H CB 0.172 29.919 29.762 -0.025 0.000 1.401 37 H HN 0.461 nan 8.280 nan 0.000 0.555 38 N N -0.224 118.076 118.700 -0.666 0.000 2.572 38 N HA 0.139 4.880 4.740 0.002 0.000 0.287 38 N C -0.101 175.215 175.510 -0.324 0.000 1.136 38 N CA -0.328 52.418 53.050 -0.507 0.000 0.900 38 N CB 1.132 39.225 38.487 -0.657 0.000 1.484 38 N HN 0.098 nan 8.380 nan 0.000 0.526 39 I N 1.555 121.997 120.570 -0.214 0.000 2.286 39 I HA -0.219 3.952 4.170 0.002 0.000 0.248 39 I C 1.037 177.075 176.117 -0.132 0.000 1.115 39 I CA 1.106 62.313 61.300 -0.155 0.000 1.392 39 I CB 0.061 37.985 38.000 -0.127 0.000 1.065 39 I HN 0.581 nan 8.210 nan 0.000 0.418 40 D N -0.087 120.237 120.400 -0.127 0.000 2.378 40 D HA -0.075 4.566 4.640 0.002 0.000 0.227 40 D C 1.771 178.016 176.300 -0.091 0.000 1.012 40 D CA 1.245 55.188 54.000 -0.094 0.000 0.905 40 D CB -0.091 40.664 40.800 -0.075 0.000 0.895 40 D HN 0.441 nan 8.370 nan 0.000 0.532 41 T N -2.190 112.289 114.554 -0.125 0.000 3.105 41 T HA 0.203 4.554 4.350 0.002 0.000 0.253 41 T C 0.982 175.622 174.700 -0.100 0.000 1.047 41 T CA -0.389 61.650 62.100 -0.101 0.000 0.944 41 T CB -0.043 68.763 68.868 -0.102 0.000 1.016 41 T HN -0.037 nan 8.240 nan 0.000 0.544 42 L N 2.054 123.213 121.223 -0.108 0.000 2.534 42 L HA 0.424 4.765 4.340 0.002 0.000 0.271 42 L C 1.557 178.378 176.870 -0.080 0.000 1.178 42 L CA 1.151 55.930 54.840 -0.102 0.000 0.907 42 L CB 0.056 42.056 42.059 -0.098 0.000 1.164 42 L HN 0.598 nan 8.230 nan 0.000 0.482 43 G N 2.124 110.878 108.800 -0.077 0.000 2.179 43 G HA2 -0.259 3.702 3.960 0.002 0.000 0.220 43 G HA3 -0.259 3.702 3.960 0.002 0.000 0.220 43 G C 0.223 175.182 174.900 0.098 0.000 0.990 43 G CA -0.090 45.036 45.100 0.042 0.000 0.646 43 G HN 0.603 nan 8.290 nan 0.000 0.517 44 Q N 0.446 120.215 119.800 -0.053 0.000 2.300 44 Q HA 0.536 4.877 4.340 0.002 0.000 0.280 44 Q C 0.455 176.382 176.000 -0.120 0.000 1.033 44 Q CA 0.294 56.057 55.803 -0.065 0.000 0.903 44 Q CB 0.184 28.885 28.738 -0.061 0.000 1.195 44 Q HN 0.485 nan 8.270 nan 0.000 0.386 45 M N 2.663 122.169 119.600 -0.157 0.000 2.205 45 M HA 0.195 4.676 4.480 0.002 0.000 0.344 45 M C 0.520 176.784 176.300 -0.060 0.000 1.085 45 M CA -0.365 54.735 55.300 -0.332 0.000 1.001 45 M CB 1.883 34.094 32.600 -0.648 0.000 1.626 45 M HN 0.628 nan 8.290 nan 0.000 0.442 46 S N 0.534 116.314 115.700 0.133 0.000 2.470 46 S HA 0.043 4.514 4.470 0.002 0.000 0.225 46 S C 0.574 175.283 174.600 0.182 0.000 1.006 46 S CA 0.153 58.459 58.200 0.176 0.000 0.934 46 S CB 0.055 63.373 63.200 0.196 0.000 0.778 46 S HN 0.787 nan 8.310 nan 0.000 0.517 47 C N 1.894 121.327 119.300 0.221 0.000 3.015 47 C HA 0.388 4.849 4.460 0.002 0.000 0.161 47 C C 0.465 175.259 174.990 -0.327 0.000 2.859 47 C CA -1.060 58.010 59.018 0.086 0.000 1.951 47 C CB -0.551 27.203 27.740 0.023 0.000 3.072 47 C HN 0.586 nan 8.230 nan 0.000 0.388 48 N N 3.029 121.346 118.700 -0.639 0.000 2.453 48 N HA 0.111 4.852 4.740 0.002 0.000 0.253 48 N C -2.844 172.378 175.510 -0.480 0.000 1.252 48 N CA -0.761 51.596 53.050 -1.154 0.000 0.917 48 N CB -0.420 37.646 38.487 -0.702 0.000 1.117 48 N HN 0.333 nan 8.380 nan 0.000 0.442 49 P HA 0.293 nan 4.420 nan 0.000 0.219 49 P C -1.290 175.868 177.300 -0.237 0.000 1.832 49 P CA -0.273 62.661 63.100 -0.278 0.000 1.014 49 P CB -0.123 31.450 31.700 -0.212 0.000 1.939 50 A N 2.359 125.067 122.820 -0.187 0.000 2.539 50 A HA 0.797 5.118 4.320 0.002 0.000 0.296 50 A C -1.203 176.294 177.584 -0.145 0.000 1.073 50 A CA -0.690 51.230 52.037 -0.196 0.000 0.700 50 A CB 1.330 20.205 19.000 -0.208 0.000 1.296 50 A HN 0.222 nan 8.150 nan 0.000 0.405 51 I N 1.025 121.481 120.570 -0.190 0.000 2.545 51 I HA 0.679 4.850 4.170 0.002 0.000 0.292 51 I C 0.628 176.691 176.117 -0.091 0.000 1.040 51 I CA 0.598 61.788 61.300 -0.184 0.000 1.068 51 I CB 2.206 40.020 38.000 -0.309 0.000 1.251 51 I HN 1.486 nan 8.210 nan 0.000 0.424 52 G N 3.558 112.310 108.800 -0.081 0.000 2.466 52 G HA2 0.439 4.400 3.960 0.002 0.000 0.316 52 G HA3 0.439 4.400 3.960 0.002 0.000 0.316 52 G C -0.232 174.604 174.900 -0.106 0.000 1.270 52 G CA -0.120 45.024 45.100 0.075 0.000 0.982 52 G HN 1.684 nan 8.290 nan 0.000 0.506 53 G N -1.809 106.928 108.800 -0.105 0.000 2.525 53 G HA2 0.344 4.305 3.960 0.002 0.000 0.685 53 G HA3 0.344 4.305 3.960 0.002 0.000 0.685 53 G C 0.038 174.764 174.900 -0.291 0.000 1.290 53 G CA -0.067 44.894 45.100 -0.231 0.000 0.915 53 G HN 1.785 nan 8.290 nan 0.000 0.548 54 I N 2.005 122.338 120.570 -0.395 0.000 3.015 54 I HA 0.173 4.344 4.170 0.002 0.000 0.309 54 I C 1.970 177.566 176.117 -0.870 0.000 1.229 54 I CA 2.381 63.299 61.300 -0.637 0.000 1.430 54 I CB -0.231 37.420 38.000 -0.581 0.000 1.347 54 I HN 2.241 nan 8.210 nan 0.000 0.544 55 G N 4.928 113.074 108.800 -1.090 0.000 2.708 55 G HA2 -0.381 3.580 3.960 0.002 0.000 0.229 55 G HA3 -0.381 3.580 3.960 0.002 0.000 0.229 55 G C 1.191 175.957 174.900 -0.223 0.000 1.236 55 G CA 0.563 45.202 45.100 -0.770 0.000 0.749 55 G HN 0.593 nan 8.290 nan 0.000 0.515 56 K N 0.636 120.907 120.400 -0.215 0.000 2.025 56 K HA 0.115 4.436 4.320 0.002 0.000 0.207 56 K C 2.815 179.421 176.600 0.010 0.000 1.049 56 K CA 1.336 57.563 56.287 -0.101 0.000 0.933 56 K CB -0.599 31.776 32.500 -0.207 0.000 0.714 56 K HN 0.438 nan 8.250 nan 0.000 0.438 57 G N 0.715 109.555 108.800 0.066 0.000 2.440 57 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 57 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 57 G C 0.953 175.963 174.900 0.185 0.000 1.154 57 G CA 1.236 46.480 45.100 0.241 0.000 0.767 57 G HN 0.311 nan 8.290 nan 0.000 0.552 58 H N -0.152 118.937 119.070 0.033 0.000 2.319 58 H HA -0.068 4.489 4.556 0.002 0.000 0.297 58 H C 2.509 177.931 175.328 0.157 0.000 1.097 58 H CA 1.325 57.426 56.048 0.088 0.000 1.285 58 H CB -0.350 29.346 29.762 -0.111 0.000 1.368 58 H HN 0.216 nan 8.280 nan 0.000 0.495 59 L N -0.116 121.238 121.223 0.217 0.000 2.046 59 L HA -0.145 4.196 4.340 0.002 0.000 0.208 59 L C 2.428 179.380 176.870 0.138 0.000 1.077 59 L CA 1.095 56.039 54.840 0.173 0.000 0.747 59 L CB -0.820 41.306 42.059 0.113 0.000 0.896 59 L HN 0.179 nan 8.230 nan 0.000 0.432 60 V N -0.841 119.129 119.914 0.094 0.000 2.427 60 V HA -0.218 3.903 4.120 0.002 0.000 0.248 60 V C 2.561 178.736 176.094 0.135 0.000 1.051 60 V CA 1.163 63.473 62.300 0.016 0.000 1.048 60 V CB -0.627 31.026 31.823 -0.282 0.000 0.666 60 V HN 0.374 nan 8.190 nan 0.000 0.456 61 K N 0.379 120.917 120.400 0.231 0.000 2.057 61 K HA -0.147 4.174 4.320 0.002 0.000 0.206 61 K C 2.079 178.891 176.600 0.353 0.000 1.050 61 K CA 1.391 57.840 56.287 0.270 0.000 0.935 61 K CB -0.263 32.379 32.500 0.238 0.000 0.715 61 K HN 0.596 nan 8.250 nan 0.000 0.439 62 E N 0.525 120.898 120.200 0.288 0.000 2.072 62 E HA -0.108 4.243 4.350 0.002 0.000 0.191 62 E C 2.093 178.820 176.600 0.212 0.000 0.985 62 E CA 0.776 57.333 56.400 0.261 0.000 0.801 62 E CB -0.049 29.803 29.700 0.255 0.000 0.750 62 E HN -0.059 nan 8.360 nan 0.000 0.452 63 V N 1.671 121.690 119.914 0.175 0.000 2.332 63 V HA -0.288 3.833 4.120 0.002 0.000 0.248 63 V C 2.059 178.239 176.094 0.143 0.000 1.055 63 V CA 2.278 64.660 62.300 0.136 0.000 1.038 63 V CB -0.452 31.428 31.823 0.096 0.000 0.651 63 V HN 0.289 nan 8.190 nan 0.000 0.450 64 D N -0.067 120.440 120.400 0.178 0.000 2.117 64 D HA -0.121 4.520 4.640 0.002 0.000 0.198 64 D C 2.113 178.562 176.300 0.248 0.000 0.982 64 D CA 1.349 55.474 54.000 0.209 0.000 0.828 64 D CB -0.176 40.771 40.800 0.245 0.000 0.967 64 D HN 0.370 nan 8.370 nan 0.000 0.464 65 A N -0.051 122.944 122.820 0.292 0.000 1.978 65 A HA -0.058 4.263 4.320 0.002 0.000 0.220 65 A C 1.969 179.592 177.584 0.064 0.000 1.170 65 A CA 0.910 53.048 52.037 0.169 0.000 0.636 65 A CB -0.607 18.477 19.000 0.140 0.000 0.810 65 A HN 0.389 nan 8.150 nan 0.000 0.448 66 L N -0.696 120.582 121.223 0.092 0.000 2.728 66 L HA 0.287 4.628 4.340 0.002 0.000 0.235 66 L C 1.330 178.225 176.870 0.042 0.000 1.197 66 L CA 0.322 55.192 54.840 0.049 0.000 0.992 66 L CB -0.246 41.873 42.059 0.100 0.000 1.263 66 L HN 0.523 nan 8.230 nan 0.000 0.484 67 G N 0.134 108.971 108.800 0.061 0.000 2.221 67 G HA2 -0.230 3.731 3.960 0.002 0.000 0.265 67 G HA3 -0.230 3.731 3.960 0.002 0.000 0.265 67 G C 0.508 175.439 174.900 0.053 0.000 1.041 67 G CA 0.063 45.196 45.100 0.055 0.000 0.807 67 G HN 0.537 nan 8.290 nan 0.000 0.502 68 G N -1.712 107.128 108.800 0.067 0.000 2.532 68 G HA2 0.616 4.577 3.960 0.002 0.000 0.291 68 G HA3 0.616 4.577 3.960 0.002 0.000 0.291 68 G C 1.061 175.990 174.900 0.049 0.000 1.349 68 G CA -0.166 44.966 45.100 0.055 0.000 1.038 68 G HN 0.489 nan 8.290 nan 0.000 0.518 69 L N -0.707 120.537 121.223 0.035 0.000 2.316 69 L HA 0.180 4.521 4.340 0.002 0.000 0.207 69 L C 2.815 179.693 176.870 0.014 0.000 1.070 69 L CA 0.401 55.250 54.840 0.014 0.000 0.820 69 L CB -0.083 41.970 42.059 -0.009 0.000 0.992 69 L HN 0.725 nan 8.230 nan 0.000 0.466 70 M N -0.067 119.553 119.600 0.033 0.000 2.088 70 M HA -0.301 4.180 4.480 0.002 0.000 0.256 70 M C 2.180 178.473 176.300 -0.013 0.000 1.071 70 M CA 2.566 57.888 55.300 0.038 0.000 1.097 70 M CB -0.153 32.451 32.600 0.006 0.000 1.315 70 M HN 0.291 nan 8.290 nan 0.000 0.406 71 A N -0.308 122.486 122.820 -0.042 0.000 1.930 71 A HA -0.164 4.157 4.320 0.002 0.000 0.217 71 A C 2.032 179.671 177.584 0.093 0.000 1.175 71 A CA 1.825 53.844 52.037 -0.030 0.000 0.627 71 A CB -0.535 18.496 19.000 0.051 0.000 0.815 71 A HN 0.596 nan 8.150 nan 0.000 0.443 72 K N -0.292 120.153 120.400 0.075 0.000 2.057 72 K HA -0.000 4.320 4.320 0.002 0.000 0.206 72 K C 2.352 178.990 176.600 0.063 0.000 1.050 72 K CA 0.995 57.329 56.287 0.078 0.000 0.935 72 K CB -0.308 32.222 32.500 0.050 0.000 0.715 72 K HN 0.419 nan 8.250 nan 0.000 0.439 73 A N 1.484 124.307 122.820 0.004 0.000 1.883 73 A HA -0.199 4.122 4.320 0.002 0.000 0.217 73 A C 2.119 179.750 177.584 0.078 0.000 1.186 73 A CA 1.495 53.475 52.037 -0.094 0.000 0.624 73 A CB -0.537 18.239 19.000 -0.374 0.000 0.822 73 A HN 0.279 nan 8.150 nan 0.000 0.444 74 I N 0.098 120.803 120.570 0.224 0.000 2.493 74 I HA -0.162 4.009 4.170 0.002 0.000 0.254 74 I C 1.251 177.597 176.117 0.382 0.000 1.160 74 I CA 1.531 63.000 61.300 0.282 0.000 1.445 74 I CB -0.347 37.719 38.000 0.109 0.000 1.086 74 I HN 0.233 nan 8.210 nan 0.000 0.433 75 D N -0.020 120.613 120.400 0.388 0.000 2.219 75 D HA -0.136 4.505 4.640 0.002 0.000 0.205 75 D C 1.987 178.533 176.300 0.410 0.000 0.970 75 D CA 0.812 55.096 54.000 0.474 0.000 0.851 75 D CB -0.014 40.978 40.800 0.320 0.000 0.943 75 D HN 0.415 nan 8.370 nan 0.000 0.488 76 Q N -0.484 119.460 119.800 0.239 0.000 2.269 76 Q HA 0.143 4.484 4.340 0.002 0.000 0.201 76 Q C 1.537 177.633 176.000 0.161 0.000 0.946 76 Q CA 0.587 56.487 55.803 0.161 0.000 0.877 76 Q CB 0.371 29.149 28.738 0.067 0.000 0.963 76 Q HN 0.226 nan 8.270 nan 0.000 0.472 77 A N -0.004 122.928 122.820 0.186 0.000 2.382 77 A HA 0.373 4.694 4.320 0.002 0.000 0.228 77 A C 1.093 178.744 177.584 0.111 0.000 1.217 77 A CA 0.322 52.452 52.037 0.156 0.000 0.923 77 A CB 0.232 19.363 19.000 0.218 0.000 0.979 77 A HN 0.202 nan 8.150 nan 0.000 0.515 78 G N 0.700 109.577 108.800 0.129 0.000 2.364 78 G HA2 0.434 4.395 3.960 0.002 0.000 0.267 78 G HA3 0.434 4.395 3.960 0.002 0.000 0.267 78 G C 0.616 175.497 174.900 -0.031 0.000 1.233 78 G CA 0.071 45.100 45.100 -0.118 0.000 0.885 78 G HN 0.722 nan 8.290 nan 0.000 0.490 79 I N -1.006 119.489 120.570 -0.125 0.000 4.082 79 I HA 0.432 4.603 4.170 0.002 0.000 0.337 79 I C 0.199 176.283 176.117 -0.055 0.000 1.352 79 I CA -0.289 60.992 61.300 -0.032 0.000 1.097 79 I CB 0.357 38.345 38.000 -0.019 0.000 1.048 79 I HN 0.435 nan 8.210 nan 0.000 0.393 80 Q N 1.375 121.066 119.800 -0.182 0.000 2.327 80 Q HA 0.459 4.800 4.340 0.002 0.000 0.265 80 Q C -2.284 173.527 176.000 -0.316 0.000 0.993 80 Q CA -0.526 55.198 55.803 -0.131 0.000 0.885 80 Q CB 2.319 30.989 28.738 -0.112 0.000 1.379 80 Q HN 0.236 nan 8.270 nan 0.000 0.408 81 F N 2.209 122.102 119.950 -0.095 0.000 2.518 81 F HA 0.614 5.142 4.527 0.001 0.000 0.323 81 F C -0.207 175.537 175.800 -0.093 0.000 1.129 81 F CA -0.483 57.450 58.000 -0.113 0.000 0.920 81 F CB 2.117 41.033 39.000 -0.141 0.000 1.160 81 F HN 0.382 nan 8.300 nan 0.000 0.440 82 R N 3.554 124.067 120.500 0.023 0.000 2.621 82 R HA 0.581 4.922 4.340 0.002 0.000 0.284 82 R C -1.377 174.884 176.300 -0.065 0.000 0.998 82 R CA -0.960 55.129 56.100 -0.019 0.000 0.895 82 R CB 2.404 32.674 30.300 -0.050 0.000 1.195 82 R HN 0.425 nan 8.270 nan 0.000 0.450 83 I N 4.749 125.284 120.570 -0.058 0.000 2.325 83 I HA 0.211 4.382 4.170 0.002 0.000 0.291 83 I C 0.226 176.306 176.117 -0.061 0.000 1.019 83 I CA -0.244 61.008 61.300 -0.081 0.000 1.302 83 I CB 0.694 38.654 38.000 -0.065 0.000 1.401 83 I HN 0.455 nan 8.210 nan 0.000 0.485 84 L N 7.202 128.381 121.223 -0.073 0.000 2.375 84 L HA 0.353 4.694 4.340 0.002 0.000 0.271 84 L C 0.826 177.682 176.870 -0.024 0.000 1.107 84 L CA -0.495 54.311 54.840 -0.056 0.000 0.806 84 L CB 0.357 42.365 42.059 -0.084 0.000 1.146 84 L HN 0.612 nan 8.230 nan 0.000 0.447 85 N N 1.024 119.720 118.700 -0.007 0.000 2.741 85 N HA -0.232 4.509 4.740 0.002 0.000 0.250 85 N C 1.009 176.531 175.510 0.020 0.000 1.115 85 N CA 0.921 53.981 53.050 0.017 0.000 0.724 85 N CB -0.908 37.603 38.487 0.040 0.000 1.090 85 N HN 0.863 nan 8.380 nan 0.000 0.558 86 A N 0.193 123.017 122.820 0.008 0.000 2.084 86 A HA -0.188 4.133 4.320 0.002 0.000 0.221 86 A C 2.167 179.763 177.584 0.020 0.000 1.161 86 A CA 2.262 54.305 52.037 0.009 0.000 0.653 86 A CB -0.335 18.665 19.000 0.000 0.000 0.802 86 A HN 0.694 nan 8.150 nan 0.000 0.457 87 S N -2.087 113.627 115.700 0.023 0.000 2.502 87 S HA 0.041 4.512 4.470 0.002 0.000 0.215 87 S C 1.256 175.877 174.600 0.036 0.000 1.009 87 S CA 0.617 58.834 58.200 0.028 0.000 0.908 87 S CB 0.110 63.324 63.200 0.024 0.000 0.801 87 S HN 0.272 nan 8.310 nan 0.000 0.505 88 K N 1.577 122.000 120.400 0.038 0.000 2.458 88 K HA 0.521 4.842 4.320 0.002 0.000 0.194 88 K C 1.021 177.650 176.600 0.047 0.000 1.024 88 K CA 0.356 56.668 56.287 0.041 0.000 1.108 88 K CB -0.607 31.919 32.500 0.043 0.000 0.846 88 K HN 1.005 nan 8.250 nan 0.000 0.518 89 G N 0.988 109.821 108.800 0.055 0.000 2.758 89 G HA2 -0.169 3.792 3.960 0.002 0.000 0.686 89 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 89 G C -2.144 172.794 174.900 0.063 0.000 1.389 89 G CA -0.486 44.653 45.100 0.065 0.000 0.845 89 G HN 0.157 nan 8.290 nan 0.000 0.572 90 P HA 0.027 nan 4.420 nan 0.000 0.216 90 P C 2.180 179.549 177.300 0.115 0.000 1.153 90 P CA 2.706 65.861 63.100 0.092 0.000 0.848 90 P CB -0.031 31.743 31.700 0.123 0.000 0.787 91 A N -0.971 121.901 122.820 0.087 0.000 2.067 91 A HA -0.067 4.254 4.320 0.002 0.000 0.219 91 A C 2.202 179.955 177.584 0.282 0.000 1.158 91 A CA 1.438 53.567 52.037 0.154 0.000 0.661 91 A CB -1.268 17.759 19.000 0.046 0.000 0.801 91 A HN 0.171 nan 8.150 nan 0.000 0.452 92 V N -0.619 119.432 119.914 0.228 0.000 3.645 92 V HA 0.129 4.250 4.120 0.002 0.000 0.275 92 V C 0.709 176.954 176.094 0.252 0.000 1.356 92 V CA -0.162 62.313 62.300 0.291 0.000 1.051 92 V CB -0.299 31.631 31.823 0.179 0.000 0.828 92 V HN 0.467 nan 8.190 nan 0.000 0.441 93 R N 1.170 121.774 120.500 0.173 0.000 2.537 93 R HA 0.545 4.886 4.340 0.002 0.000 0.280 93 R C -0.179 176.152 176.300 0.052 0.000 1.058 93 R CA 0.732 56.881 56.100 0.081 0.000 1.057 93 R CB 0.779 31.102 30.300 0.039 0.000 0.973 93 R HN 0.376 nan 8.270 nan 0.000 0.438 94 A N 1.896 124.701 122.820 -0.024 0.000 2.486 94 A HA 0.469 4.790 4.320 0.002 0.000 0.300 94 A C -0.791 176.695 177.584 -0.162 0.000 1.048 94 A CA -0.733 51.251 52.037 -0.089 0.000 0.696 94 A CB 1.980 20.947 19.000 -0.056 0.000 1.278 94 A HN 0.565 nan 8.150 nan 0.000 0.405 95 T N 1.754 116.154 114.554 -0.257 0.000 2.829 95 T HA 0.618 4.969 4.350 0.002 0.000 0.282 95 T C -0.102 174.454 174.700 -0.239 0.000 0.990 95 T CA -0.276 61.576 62.100 -0.414 0.000 1.028 95 T CB 0.747 69.029 68.868 -0.977 0.000 0.951 95 T HN 0.599 nan 8.240 nan 0.000 0.460 96 R N 1.252 121.653 120.500 -0.164 0.000 2.574 96 R HA 0.682 5.023 4.340 0.002 0.000 0.288 96 R C -1.733 174.485 176.300 -0.137 0.000 1.004 96 R CA -0.614 55.441 56.100 -0.075 0.000 0.895 96 R CB 1.484 31.698 30.300 -0.143 0.000 1.191 96 R HN 0.752 nan 8.270 nan 0.000 0.444 97 A N 3.645 126.373 122.820 -0.153 0.000 2.371 97 A HA 0.412 4.733 4.320 0.002 0.000 0.311 97 A C -1.017 176.343 177.584 -0.374 0.000 1.068 97 A CA -0.777 50.968 52.037 -0.486 0.000 0.744 97 A CB 1.859 20.318 19.000 -0.903 0.000 1.239 97 A HN 0.554 nan 8.150 nan 0.000 0.435 98 Q N 0.796 120.374 119.800 -0.371 0.000 2.304 98 Q HA 0.521 4.862 4.340 0.002 0.000 0.260 98 Q C 0.083 175.918 176.000 -0.275 0.000 0.965 98 Q CA 0.195 55.837 55.803 -0.267 0.000 0.898 98 Q CB 1.555 30.179 28.738 -0.190 0.000 1.196 98 Q HN 0.834 nan 8.270 nan 0.000 0.402 99 A N 2.550 125.235 122.820 -0.224 0.000 2.325 99 A HA 0.341 4.662 4.320 0.002 0.000 0.333 99 A C -0.471 177.054 177.584 -0.098 0.000 1.155 99 A CA -0.662 51.273 52.037 -0.171 0.000 0.814 99 A CB 0.850 19.697 19.000 -0.255 0.000 1.206 99 A HN 0.633 nan 8.150 nan 0.000 0.482 100 D N 1.068 121.451 120.400 -0.027 0.000 2.280 100 D HA 0.205 4.846 4.640 0.002 0.000 0.243 100 D C 1.007 177.325 176.300 0.031 0.000 1.129 100 D CA -0.312 53.690 54.000 0.003 0.000 0.848 100 D CB 0.812 41.627 40.800 0.026 0.000 1.107 100 D HN 0.539 nan 8.370 nan 0.000 0.471 101 R N 2.413 122.918 120.500 0.009 0.000 2.120 101 R HA -0.061 4.280 4.340 0.002 0.000 0.234 101 R C 1.924 178.259 176.300 0.060 0.000 1.123 101 R CA 0.746 56.859 56.100 0.020 0.000 0.975 101 R CB -0.073 30.223 30.300 -0.007 0.000 0.866 101 R HN 0.318 nan 8.270 nan 0.000 0.446 102 V N 1.675 121.615 119.914 0.043 0.000 2.323 102 V HA -0.186 3.935 4.120 0.002 0.000 0.244 102 V C 2.318 178.434 176.094 0.037 0.000 1.041 102 V CA 1.558 63.878 62.300 0.034 0.000 1.025 102 V CB -0.395 31.442 31.823 0.024 0.000 0.656 102 V HN 0.258 nan 8.190 nan 0.000 0.451 103 L N -1.366 119.886 121.223 0.049 0.000 2.131 103 L HA -0.219 4.122 4.340 0.002 0.000 0.210 103 L C 2.444 179.338 176.870 0.041 0.000 1.092 103 L CA 1.870 56.736 54.840 0.044 0.000 0.759 103 L CB -0.626 41.469 42.059 0.060 0.000 0.903 103 L HN 0.399 nan 8.230 nan 0.000 0.435 104 Y N 0.653 120.936 120.300 -0.029 0.000 2.220 104 Y HA -0.148 4.403 4.550 0.002 0.000 0.291 104 Y C 2.822 178.697 175.900 -0.043 0.000 1.129 104 Y CA 1.283 59.359 58.100 -0.041 0.000 1.161 104 Y CB -0.009 38.410 38.460 -0.069 0.000 0.997 104 Y HN -0.050 nan 8.280 nan 0.000 0.522 105 R N -0.298 120.231 120.500 0.047 0.000 2.083 105 R HA -0.197 4.144 4.340 0.002 0.000 0.237 105 R C 2.219 178.467 176.300 -0.086 0.000 1.137 105 R CA 1.634 57.720 56.100 -0.023 0.000 0.951 105 R CB -0.279 30.024 30.300 0.005 0.000 0.851 105 R HN 0.403 nan 8.270 nan 0.000 0.434 106 Q N 0.106 119.867 119.800 -0.066 0.000 2.061 106 Q HA -0.119 4.222 4.340 0.002 0.000 0.204 106 Q C 2.175 178.115 176.000 -0.100 0.000 0.984 106 Q CA 1.821 57.585 55.803 -0.065 0.000 0.846 106 Q CB -0.441 28.275 28.738 -0.036 0.000 0.902 106 Q HN 0.340 nan 8.270 nan 0.000 0.421 107 A N 0.369 123.101 122.820 -0.146 0.000 1.883 107 A HA -0.137 4.184 4.320 0.002 0.000 0.217 107 A C 2.481 179.936 177.584 -0.214 0.000 1.186 107 A CA 1.748 53.678 52.037 -0.179 0.000 0.624 107 A CB -0.743 18.117 19.000 -0.233 0.000 0.822 107 A HN 0.214 nan 8.150 nan 0.000 0.444 108 V N -0.194 119.539 119.914 -0.303 0.000 2.307 108 V HA -0.210 3.911 4.120 0.002 0.000 0.245 108 V C 2.663 178.673 176.094 -0.139 0.000 1.045 108 V CA 2.213 64.366 62.300 -0.244 0.000 1.024 108 V CB -0.744 30.913 31.823 -0.278 0.000 0.651 108 V HN 0.654 nan 8.190 nan 0.000 0.449 109 R N -0.317 120.112 120.500 -0.118 0.000 2.062 109 R HA -0.169 4.172 4.340 0.002 0.000 0.231 109 R C 2.480 178.740 176.300 -0.067 0.000 1.136 109 R CA 2.100 58.150 56.100 -0.084 0.000 0.948 109 R CB -0.728 29.528 30.300 -0.074 0.000 0.845 109 R HN 0.443 nan 8.270 nan 0.000 0.430 110 T N 0.489 115.004 114.554 -0.065 0.000 2.684 110 T HA -0.275 4.076 4.350 0.002 0.000 0.267 110 T C 1.633 176.306 174.700 -0.045 0.000 1.032 110 T CA 1.932 64.002 62.100 -0.050 0.000 1.155 110 T CB -0.301 68.537 68.868 -0.050 0.000 0.857 110 T HN 0.557 nan 8.240 nan 0.000 0.457 111 A N 0.392 123.177 122.820 -0.059 0.000 1.897 111 A HA 0.142 4.463 4.320 0.002 0.000 0.215 111 A C 2.223 179.786 177.584 -0.036 0.000 1.181 111 A CA 0.966 52.976 52.037 -0.046 0.000 0.620 111 A CB -0.624 18.342 19.000 -0.056 0.000 0.821 111 A HN 0.518 nan 8.150 nan 0.000 0.443 112 L N -0.423 120.773 121.223 -0.045 0.000 2.265 112 L HA -0.157 4.184 4.340 0.002 0.000 0.215 112 L C 2.365 179.219 176.870 -0.027 0.000 1.117 112 L CA 1.046 55.863 54.840 -0.037 0.000 0.782 112 L CB -0.436 41.594 42.059 -0.049 0.000 0.914 112 L HN 0.467 nan 8.230 nan 0.000 0.441 113 E N -0.018 120.166 120.200 -0.026 0.000 2.150 113 E HA -0.181 4.170 4.350 0.002 0.000 0.193 113 E C 0.961 177.561 176.600 -0.001 0.000 0.985 113 E CA 1.114 57.504 56.400 -0.016 0.000 0.814 113 E CB 0.150 29.838 29.700 -0.020 0.000 0.752 113 E HN 0.563 nan 8.360 nan 0.000 0.466 114 N N -1.813 116.889 118.700 0.003 0.000 2.490 114 N HA -0.159 4.582 4.740 0.002 0.000 0.144 114 N C -0.219 175.292 175.510 0.003 0.000 1.661 114 N CA 0.241 53.291 53.050 0.000 0.000 3.258 114 N CB -0.393 38.090 38.487 -0.008 0.000 1.495 114 N HN -0.071 nan 8.380 nan 0.000 1.121 115 Q N 3.463 123.264 119.800 0.001 0.000 2.314 115 Q HA 0.389 4.730 4.340 0.002 0.000 0.257 115 Q C -2.728 173.280 176.000 0.014 0.000 0.975 115 Q CA -1.629 54.177 55.803 0.004 0.000 0.933 115 Q CB 1.032 29.769 28.738 -0.003 0.000 1.195 115 Q HN 0.098 nan 8.270 nan 0.000 0.426 116 P HA 0.118 nan 4.420 nan 0.000 0.268 116 P C -0.839 176.479 177.300 0.029 0.000 1.205 116 P CA 0.314 63.428 63.100 0.024 0.000 0.771 116 P CB 0.464 32.175 31.700 0.019 0.000 0.858 117 N N -1.827 116.901 118.700 0.045 0.000 2.984 117 N HA -0.204 4.537 4.740 0.002 0.000 0.227 117 N C -0.472 175.085 175.510 0.077 0.000 0.903 117 N CA 0.176 53.264 53.050 0.063 0.000 0.995 117 N CB -1.491 37.024 38.487 0.047 0.000 1.065 117 N HN 0.249 nan 8.380 nan 0.000 0.585 118 L N 1.277 122.532 121.223 0.054 0.000 2.305 118 L HA 0.590 4.931 4.340 0.002 0.000 0.284 118 L C -0.353 176.541 176.870 0.040 0.000 1.013 118 L CA -0.314 54.545 54.840 0.031 0.000 0.819 118 L CB 1.437 43.495 42.059 -0.001 0.000 1.227 118 L HN 0.161 nan 8.230 nan 0.000 0.417 119 M N 5.910 125.524 119.600 0.023 0.000 2.180 119 M HA 0.511 4.992 4.480 0.002 0.000 0.350 119 M C -1.179 175.079 176.300 -0.071 0.000 1.125 119 M CA -0.411 54.899 55.300 0.016 0.000 1.031 119 M CB 0.825 33.469 32.600 0.073 0.000 1.623 119 M HN 0.551 nan 8.290 nan 0.000 0.451 120 I N 4.897 125.457 120.570 -0.017 0.000 2.353 120 I HA 0.354 4.525 4.170 0.002 0.000 0.293 120 I C -1.088 175.058 176.117 0.048 0.000 0.992 120 I CA -0.402 60.879 61.300 -0.032 0.000 1.268 120 I CB 0.994 38.970 38.000 -0.039 0.000 1.387 120 I HN 0.568 nan 8.210 nan 0.000 0.478 121 F N 5.304 125.142 119.950 -0.187 0.000 2.529 121 F HA 0.318 4.847 4.527 0.002 0.000 0.320 121 F C -0.082 175.650 175.800 -0.115 0.000 1.118 121 F CA -0.540 57.370 58.000 -0.149 0.000 0.915 121 F CB 1.762 40.621 39.000 -0.236 0.000 1.161 121 F HN 0.411 nan 8.300 nan 0.000 0.445 122 Q N 5.676 125.132 119.800 -0.574 0.000 2.406 122 Q HA 0.352 4.693 4.340 0.002 0.000 0.242 122 Q C -1.292 174.493 176.000 -0.358 0.000 1.036 122 Q CA -0.227 55.350 55.803 -0.377 0.000 0.904 122 Q CB 0.432 28.986 28.738 -0.306 0.000 1.244 122 Q HN 0.566 nan 8.270 nan 0.000 0.478 123 Q N 1.249 120.991 119.800 -0.097 0.000 2.426 123 Q HA 0.463 4.804 4.340 0.002 0.000 0.278 123 Q C -1.522 174.539 176.000 0.101 0.000 1.007 123 Q CA -0.435 55.397 55.803 0.047 0.000 0.850 123 Q CB 2.085 30.966 28.738 0.239 0.000 1.427 123 Q HN 0.756 nan 8.270 nan 0.000 0.391 124 A N 1.060 123.948 122.820 0.112 0.000 2.366 124 A HA 0.483 4.804 4.320 0.002 0.000 0.249 124 A C -0.263 177.398 177.584 0.128 0.000 1.084 124 A CA -0.264 51.844 52.037 0.120 0.000 0.794 124 A CB 0.624 19.678 19.000 0.091 0.000 1.034 124 A HN 0.393 nan 8.150 nan 0.000 0.491 125 V N 1.005 120.999 119.914 0.133 0.000 2.427 125 V HA 0.321 4.442 4.120 0.002 0.000 0.286 125 V C 0.907 177.072 176.094 0.119 0.000 1.034 125 V CA 0.006 62.383 62.300 0.128 0.000 0.893 125 V CB 1.342 33.234 31.823 0.115 0.000 0.982 125 V HN 1.157 nan 8.190 nan 0.000 0.452 126 E N 4.472 124.730 120.200 0.098 0.000 2.024 126 E HA 0.115 4.466 4.350 0.002 0.000 0.190 126 E C 0.250 176.891 176.600 0.068 0.000 0.974 126 E CA 1.255 57.703 56.400 0.079 0.000 0.810 126 E CB 0.221 29.960 29.700 0.064 0.000 0.775 126 E HN 0.859 nan 8.360 nan 0.000 0.453 127 D N -2.186 118.247 120.400 0.055 0.000 2.665 127 D HA 0.289 4.930 4.640 0.002 0.000 0.287 127 D C -0.914 175.406 176.300 0.035 0.000 1.266 127 D CA -0.568 53.453 54.000 0.036 0.000 0.830 127 D CB 0.647 41.468 40.800 0.036 0.000 1.356 127 D HN 0.071 nan 8.370 nan 0.000 0.437 128 L N 0.170 121.406 121.223 0.022 0.000 2.567 128 L HA 0.552 4.893 4.340 0.002 0.000 0.238 128 L C 0.095 177.002 176.870 0.062 0.000 1.168 128 L CA -0.819 54.044 54.840 0.039 0.000 0.817 128 L CB 0.469 42.541 42.059 0.022 0.000 1.409 128 L HN 0.328 nan 8.230 nan 0.000 0.502 129 I N 0.557 121.176 120.570 0.081 0.000 2.439 129 I HA 0.359 4.530 4.170 0.002 0.000 0.285 129 I C -0.979 175.183 176.117 0.074 0.000 1.021 129 I CA -0.494 60.861 61.300 0.091 0.000 1.091 129 I CB 1.867 39.952 38.000 0.141 0.000 1.242 129 I HN 0.096 nan 8.210 nan 0.000 0.439 130 V N 4.961 124.910 119.914 0.058 0.000 2.680 130 V HA 0.545 4.666 4.120 0.002 0.000 0.309 130 V C -0.558 175.560 176.094 0.039 0.000 1.052 130 V CA -0.631 61.695 62.300 0.043 0.000 0.908 130 V CB 2.153 33.994 31.823 0.030 0.000 1.001 130 V HN 0.678 nan 8.190 nan 0.000 0.431 131 E N 2.671 122.890 120.200 0.032 0.000 2.294 131 E HA 0.445 4.796 4.350 0.002 0.000 0.272 131 E C -0.804 175.807 176.600 0.018 0.000 0.896 131 E CA -0.625 55.791 56.400 0.026 0.000 0.802 131 E CB 1.119 30.837 29.700 0.029 0.000 1.267 131 E HN 0.737 nan 8.360 nan 0.000 0.406 132 N N 2.289 120.998 118.700 0.014 0.000 2.740 132 N HA -0.262 4.479 4.740 0.002 0.000 0.248 132 N C -0.280 175.234 175.510 0.006 0.000 1.062 132 N CA 1.731 54.786 53.050 0.009 0.000 0.704 132 N CB -2.365 36.126 38.487 0.007 0.000 0.968 132 N HN 0.955 nan 8.380 nan 0.000 0.547 133 D N -4.238 116.167 120.400 0.009 0.000 2.800 133 D HA 0.044 4.685 4.640 0.002 0.000 0.232 133 D C 0.290 176.585 176.300 -0.007 0.000 1.137 133 D CA 2.173 56.177 54.000 0.005 0.000 0.718 133 D CB -2.256 38.549 40.800 0.009 0.000 1.084 133 D HN 1.191 nan 8.370 nan 0.000 0.432 134 R N -0.865 119.636 120.500 0.001 0.000 2.628 134 R HA 0.921 5.262 4.340 0.002 0.000 0.288 134 R C 0.329 176.641 176.300 0.019 0.000 0.980 134 R CA 0.060 56.160 56.100 0.001 0.000 0.891 134 R CB 0.785 31.088 30.300 0.005 0.000 1.188 134 R HN 1.685 nan 8.270 nan 0.000 0.450 135 V N 0.901 120.830 119.914 0.025 0.000 2.614 135 V HA 0.516 4.637 4.120 0.002 0.000 0.291 135 V C 0.686 176.819 176.094 0.066 0.000 1.049 135 V CA -0.147 62.183 62.300 0.050 0.000 1.038 135 V CB 1.348 33.208 31.823 0.061 0.000 0.980 135 V HN 0.604 nan 8.190 nan 0.000 0.481 136 V N 3.226 123.187 119.914 0.079 0.000 3.612 136 V HA 0.656 4.777 4.120 0.002 0.000 0.268 136 V C 1.078 177.247 176.094 0.126 0.000 1.365 136 V CA 1.063 63.416 62.300 0.088 0.000 1.044 136 V CB 0.046 31.915 31.823 0.076 0.000 0.820 136 V HN 1.419 nan 8.190 nan 0.000 0.444 137 G N -0.386 108.499 108.800 0.142 0.000 2.356 137 G HA2 0.653 4.613 3.960 0.002 0.000 0.281 137 G HA3 0.653 4.613 3.960 0.002 0.000 0.281 137 G C -1.779 173.220 174.900 0.165 0.000 1.246 137 G CA 0.251 45.463 45.100 0.187 0.000 0.889 137 G HN 0.651 nan 8.290 nan 0.000 0.486 138 A N -1.264 121.679 122.820 0.205 0.000 2.515 138 A HA 0.803 5.124 4.320 0.002 0.000 0.298 138 A C -1.153 176.550 177.584 0.198 0.000 1.059 138 A CA -0.463 51.671 52.037 0.162 0.000 0.698 138 A CB 1.915 20.983 19.000 0.115 0.000 1.289 138 A HN 1.618 nan 8.150 nan 0.000 0.404 139 V N 2.064 122.058 119.914 0.133 0.000 2.435 139 V HA 0.581 4.702 4.120 0.002 0.000 0.290 139 V C 0.797 176.969 176.094 0.128 0.000 1.030 139 V CA -0.037 62.327 62.300 0.107 0.000 0.881 139 V CB 1.459 33.310 31.823 0.047 0.000 0.983 139 V HN 1.118 nan 8.190 nan 0.000 0.445 140 T N 1.634 116.284 114.554 0.159 0.000 2.874 140 T HA 0.444 4.795 4.350 0.002 0.000 0.281 140 T C 1.310 176.079 174.700 0.115 0.000 0.994 140 T CA 0.330 62.532 62.100 0.171 0.000 1.015 140 T CB 1.387 70.415 68.868 0.266 0.000 1.028 140 T HN 0.770 nan 8.240 nan 0.000 0.523 141 Q N 0.934 120.800 119.800 0.110 0.000 2.096 141 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 141 Q C 2.186 178.228 176.000 0.071 0.000 0.982 141 Q CA 2.151 58.001 55.803 0.079 0.000 0.850 141 Q CB -0.989 27.793 28.738 0.072 0.000 0.901 141 Q HN 0.901 nan 8.270 nan 0.000 0.422 142 M N -0.917 118.739 119.600 0.093 0.000 2.539 142 M HA 0.100 4.581 4.480 0.002 0.000 0.261 142 M C 1.657 177.993 176.300 0.060 0.000 1.069 142 M CA 1.713 57.064 55.300 0.086 0.000 1.081 142 M CB -0.057 32.622 32.600 0.131 0.000 1.412 142 M HN 0.695 nan 8.290 nan 0.000 0.482 143 G N 1.107 109.936 108.800 0.049 0.000 2.176 143 G HA2 -0.238 3.723 3.960 0.002 0.000 0.232 143 G HA3 -0.238 3.723 3.960 0.002 0.000 0.232 143 G C -0.246 174.630 174.900 -0.039 0.000 0.986 143 G CA 0.210 45.311 45.100 0.002 0.000 0.643 143 G HN 0.482 nan 8.290 nan 0.000 0.522 144 L N 1.295 122.513 121.223 -0.008 0.000 2.426 144 L HA 0.679 5.020 4.340 0.002 0.000 0.271 144 L C 0.539 177.328 176.870 -0.136 0.000 1.169 144 L CA 0.809 55.588 54.840 -0.101 0.000 0.836 144 L CB 0.489 42.496 42.059 -0.087 0.000 1.112 144 L HN 0.643 nan 8.230 nan 0.000 0.465 145 K N 4.884 125.127 120.400 -0.263 0.000 2.323 145 K HA 0.616 4.937 4.320 0.002 0.000 0.259 145 K C -1.267 175.303 176.600 -0.051 0.000 0.947 145 K CA -0.303 55.901 56.287 -0.138 0.000 0.819 145 K CB 0.733 32.991 32.500 -0.404 0.000 1.109 145 K HN 0.450 nan 8.250 nan 0.000 0.429 146 F N 0.811 120.887 119.950 0.209 0.000 2.458 146 F HA 0.625 5.153 4.527 0.002 0.000 0.330 146 F C 0.880 176.845 175.800 0.275 0.000 1.082 146 F CA -0.773 57.379 58.000 0.254 0.000 0.995 146 F CB 2.408 41.471 39.000 0.105 0.000 1.170 146 F HN 0.498 nan 8.300 nan 0.000 0.478 147 R N 1.416 122.191 120.500 0.459 0.000 2.562 147 R HA 0.892 5.233 4.340 0.002 0.000 0.298 147 R C -1.404 175.066 176.300 0.284 0.000 0.961 147 R CA -0.713 55.555 56.100 0.279 0.000 0.881 147 R CB 1.760 32.125 30.300 0.108 0.000 1.159 147 R HN 0.844 nan 8.270 nan 0.000 0.450 148 A N 1.528 124.471 122.820 0.205 0.000 2.610 148 A HA 0.505 4.826 4.320 0.002 0.000 0.291 148 A C -0.106 177.554 177.584 0.128 0.000 1.086 148 A CA -0.257 51.891 52.037 0.184 0.000 0.677 148 A CB 1.281 20.402 19.000 0.201 0.000 1.278 148 A HN 0.719 nan 8.150 nan 0.000 0.414 149 K N -0.277 120.191 120.400 0.113 0.000 2.116 149 K HA 0.616 4.937 4.320 0.002 0.000 0.203 149 K C 0.869 177.541 176.600 0.120 0.000 1.052 149 K CA 2.003 58.348 56.287 0.096 0.000 0.952 149 K CB -0.331 32.218 32.500 0.081 0.000 0.729 149 K HN 2.359 nan 8.250 nan 0.000 0.446 150 A N -0.407 122.498 122.820 0.141 0.000 2.435 150 A HA 0.689 5.010 4.320 0.002 0.000 0.304 150 A C -1.259 176.429 177.584 0.174 0.000 1.064 150 A CA -0.505 51.650 52.037 0.196 0.000 0.727 150 A CB 2.174 21.308 19.000 0.224 0.000 1.284 150 A HN 0.292 nan 8.150 nan 0.000 0.415 151 V N 1.874 121.921 119.914 0.222 0.000 2.638 151 V HA 0.470 4.591 4.120 0.002 0.000 0.306 151 V C -0.740 175.499 176.094 0.242 0.000 1.052 151 V CA -0.518 61.884 62.300 0.169 0.000 0.885 151 V CB 1.959 33.852 31.823 0.117 0.000 0.999 151 V HN 0.710 nan 8.190 nan 0.000 0.424 152 V N 5.910 125.921 119.914 0.161 0.000 2.334 152 V HA 0.415 4.536 4.120 0.002 0.000 0.281 152 V C -0.067 176.093 176.094 0.109 0.000 1.016 152 V CA -0.467 61.943 62.300 0.183 0.000 0.832 152 V CB 1.607 33.491 31.823 0.102 0.000 0.999 152 V HN 0.648 nan 8.190 nan 0.000 0.439 153 L N 4.717 126.004 121.223 0.105 0.000 2.278 153 L HA 0.324 4.665 4.340 0.002 0.000 0.287 153 L C 1.030 177.900 176.870 -0.002 0.000 1.072 153 L CA 0.295 55.097 54.840 -0.063 0.000 0.819 153 L CB 1.554 43.395 42.059 -0.362 0.000 1.176 153 L HN 0.785 nan 8.230 nan 0.000 0.435 154 T N 2.893 117.507 114.554 0.101 0.000 3.252 154 T HA 0.204 4.555 4.350 0.002 0.000 0.233 154 T C -0.201 174.622 174.700 0.204 0.000 0.975 154 T CA 0.146 62.326 62.100 0.133 0.000 1.318 154 T CB 0.726 69.654 68.868 0.100 0.000 1.014 154 T HN 0.329 nan 8.240 nan 0.000 0.418 155 V N -1.160 118.907 119.914 0.256 0.000 3.264 155 V HA 0.684 4.805 4.120 0.002 0.000 0.294 155 V C -0.483 175.564 176.094 -0.077 0.000 1.429 155 V CA 0.341 62.671 62.300 0.050 0.000 1.053 155 V CB 1.734 33.552 31.823 -0.007 0.000 1.128 155 V HN 0.726 nan 8.190 nan 0.000 0.452 156 G N 1.701 110.193 108.800 -0.514 0.000 2.528 156 G HA2 0.276 4.237 3.960 0.002 0.000 0.078 156 G HA3 0.276 4.237 3.960 0.002 0.000 0.078 156 G C 0.485 175.066 174.900 -0.530 0.000 1.008 156 G CA 1.343 46.175 45.100 -0.446 0.000 1.309 156 G HN 1.594 nan 8.290 nan 0.000 0.564 157 T N -0.697 113.528 114.554 -0.548 0.000 2.992 157 T HA 0.199 4.550 4.350 0.002 0.000 0.255 157 T C 2.007 176.544 174.700 -0.272 0.000 0.938 157 T CA 1.139 63.040 62.100 -0.331 0.000 0.895 157 T CB -0.211 68.563 68.868 -0.157 0.000 1.221 157 T HN 0.789 nan 8.240 nan 0.000 0.512 158 F N 3.085 123.031 119.950 -0.007 0.000 2.307 158 F HA 0.124 4.652 4.527 0.002 0.000 0.301 158 F C 1.356 177.168 175.800 0.019 0.000 1.076 158 F CA 0.166 58.181 58.000 0.025 0.000 1.383 158 F CB -1.416 37.619 39.000 0.058 0.000 1.055 158 F HN 0.100 nan 8.300 nan 0.000 0.526 159 L N -0.016 121.030 121.223 -0.295 0.000 1.947 159 L HA 0.177 4.517 4.340 0.002 0.000 0.211 159 L C 1.400 178.188 176.870 -0.137 0.000 1.098 159 L CA 1.832 56.568 54.840 -0.174 0.000 0.767 159 L CB -1.310 40.599 42.059 -0.249 0.000 0.891 159 L HN 0.235 nan 8.230 nan 0.000 0.436 160 D N -3.697 116.611 120.400 -0.153 0.000 4.199 160 D HA 0.369 5.010 4.640 0.002 0.000 0.160 160 D C -0.413 175.823 176.300 -0.107 0.000 1.723 160 D CA 0.435 54.372 54.000 -0.105 0.000 1.124 160 D CB 0.077 40.829 40.800 -0.080 0.000 2.455 160 D HN 0.518 nan 8.370 nan 0.000 0.420 161 G N 0.393 109.145 108.800 -0.080 0.000 2.610 161 G HA2 0.431 4.392 3.960 0.002 0.000 0.136 161 G HA3 0.431 4.392 3.960 0.002 0.000 0.136 161 G C -0.369 174.495 174.900 -0.059 0.000 1.070 161 G CA 0.418 45.475 45.100 -0.072 0.000 0.812 161 G HN 0.480 nan 8.290 nan 0.000 0.495 162 K N 1.319 121.695 120.400 -0.040 0.000 2.234 162 K HA 0.811 5.132 4.320 0.002 0.000 0.282 162 K C 0.476 177.063 176.600 -0.022 0.000 1.039 162 K CA -0.372 55.895 56.287 -0.034 0.000 0.928 162 K CB 0.895 33.381 32.500 -0.023 0.000 1.039 162 K HN 0.696 nan 8.250 nan 0.000 0.470 163 I N 0.906 121.451 120.570 -0.043 0.000 2.498 163 I HA 0.690 4.861 4.170 0.002 0.000 0.301 163 I C 0.601 176.715 176.117 -0.006 0.000 0.984 163 I CA -0.863 60.407 61.300 -0.049 0.000 1.204 163 I CB 0.684 38.584 38.000 -0.166 0.000 1.362 163 I HN 0.913 nan 8.210 nan 0.000 0.471 164 H N 2.030 121.131 119.070 0.051 0.000 2.947 164 H HA 0.844 5.401 4.556 0.002 0.000 0.354 164 H C -0.787 174.601 175.328 0.101 0.000 1.085 164 H CA -0.095 55.989 56.048 0.060 0.000 1.253 164 H CB 1.743 31.536 29.762 0.052 0.000 1.757 164 H HN 1.035 nan 8.280 nan 0.000 0.523 165 I N 0.511 121.126 120.570 0.075 0.000 2.857 165 I HA 0.785 4.955 4.170 0.002 0.000 0.314 165 I C 0.649 176.804 176.117 0.063 0.000 1.527 165 I CA 0.162 61.516 61.300 0.089 0.000 0.786 165 I CB 0.092 38.163 38.000 0.118 0.000 2.127 165 I HN 2.307 nan 8.210 nan 0.000 0.596 181 I N 2.655 123.257 120.570 0.054 0.000 2.618 181 I HA 0.272 4.443 4.170 0.002 0.000 0.284 181 I C -1.416 174.747 176.117 0.077 0.000 1.146 181 I CA -1.734 59.610 61.300 0.072 0.000 1.425 181 I CB 0.493 38.557 38.000 0.106 0.000 1.383 181 I HN 0.535 nan 8.210 nan 0.000 0.562 182 P HA -0.225 nan 4.420 nan 0.000 0.219 182 P C 1.503 178.838 177.300 0.058 0.000 1.144 182 P CA 0.936 64.067 63.100 0.052 0.000 0.806 182 P CB 0.174 31.899 31.700 0.042 0.000 0.771 183 L N -0.969 120.298 121.223 0.073 0.000 2.162 183 L HA -0.009 4.332 4.340 0.002 0.000 0.205 183 L C 1.989 178.924 176.870 0.109 0.000 1.086 183 L CA 1.834 56.709 54.840 0.058 0.000 0.778 183 L CB -1.248 40.825 42.059 0.024 0.000 0.928 183 L HN -0.145 nan 8.230 nan 0.000 0.446 184 S N -0.367 115.433 115.700 0.168 0.000 2.383 184 S HA -0.178 4.293 4.470 0.002 0.000 0.227 184 S C 2.096 176.786 174.600 0.151 0.000 1.026 184 S CA 1.268 59.590 58.200 0.204 0.000 0.981 184 S CB -0.441 62.858 63.200 0.166 0.000 0.818 184 S HN 0.444 nan 8.310 nan 0.000 0.472 185 R N 1.231 121.790 120.500 0.099 0.000 2.115 185 R HA 0.067 4.408 4.340 0.002 0.000 0.226 185 R C 2.547 178.883 176.300 0.059 0.000 1.100 185 R CA 0.910 57.052 56.100 0.069 0.000 0.980 185 R CB -0.076 30.253 30.300 0.048 0.000 0.875 185 R HN 0.352 nan 8.270 nan 0.000 0.445 186 R N -0.122 120.412 120.500 0.057 0.000 2.115 186 R HA -0.083 4.258 4.340 0.002 0.000 0.226 186 R C 1.524 177.841 176.300 0.028 0.000 1.100 186 R CA 0.937 57.057 56.100 0.034 0.000 0.980 186 R CB 0.015 30.330 30.300 0.024 0.000 0.875 186 R HN 0.129 nan 8.270 nan 0.000 0.445 187 L N 0.737 122.000 121.223 0.068 0.000 2.127 187 L HA 0.044 4.385 4.340 0.002 0.000 0.203 187 L C 3.045 179.974 176.870 0.100 0.000 1.080 187 L CA 2.150 57.022 54.840 0.053 0.000 0.768 187 L CB -0.993 41.137 42.059 0.118 0.000 0.924 187 L HN 0.211 nan 8.230 nan 0.000 0.444 188 R N 0.245 120.850 120.500 0.176 0.000 2.115 188 R HA -0.032 4.309 4.340 0.002 0.000 0.230 188 R C 2.068 178.393 176.300 0.042 0.000 1.111 188 R CA 1.557 57.741 56.100 0.140 0.000 0.976 188 R CB -1.863 28.507 30.300 0.117 0.000 0.870 188 R HN 0.534 nan 8.270 nan 0.000 0.445 189 E N 0.700 120.911 120.200 0.018 0.000 2.418 189 E HA 0.291 4.642 4.350 0.002 0.000 0.197 189 E C 1.071 177.633 176.600 -0.064 0.000 1.026 189 E CA 0.551 56.941 56.400 -0.017 0.000 0.862 189 E CB -0.286 29.410 29.700 -0.006 0.000 0.799 189 E HN 0.661 nan 8.360 nan 0.000 0.518 190 L N 0.246 121.412 121.223 -0.095 0.000 2.439 190 L HA 0.215 4.556 4.340 0.002 0.000 0.261 190 L C -1.373 175.321 176.870 -0.294 0.000 1.153 190 L CA -1.623 53.091 54.840 -0.211 0.000 0.808 190 L CB 1.293 43.209 42.059 -0.238 0.000 1.126 190 L HN 0.092 nan 8.230 nan 0.000 0.460 191 P HA -0.037 nan 4.420 nan 0.000 0.250 191 P C 0.139 177.182 177.300 -0.429 0.000 1.239 191 P CA 0.405 63.214 63.100 -0.485 0.000 0.756 191 P CB -0.113 31.204 31.700 -0.637 0.000 1.013 192 L N 0.242 121.253 121.223 -0.353 0.000 2.485 192 L HA 0.021 4.362 4.340 0.002 0.000 0.275 192 L C 1.104 178.013 176.870 0.065 0.000 1.207 192 L CA 0.160 54.934 54.840 -0.109 0.000 0.855 192 L CB 0.026 42.009 42.059 -0.126 0.000 1.114 192 L HN -0.148 nan 8.230 nan 0.000 0.485 193 R N 2.291 122.872 120.500 0.134 0.000 2.229 193 R HA 0.399 4.740 4.340 0.002 0.000 0.332 193 R C -1.036 175.321 176.300 0.096 0.000 0.989 193 R CA -0.497 55.660 56.100 0.096 0.000 0.842 193 R CB 1.284 31.623 30.300 0.066 0.000 1.119 193 R HN 0.285 nan 8.270 nan 0.000 0.456 194 V N 3.222 123.131 119.914 -0.009 0.000 2.385 194 V HA 0.463 4.584 4.120 0.002 0.000 0.269 194 V C 0.756 176.608 176.094 -0.402 0.000 1.043 194 V CA -0.422 61.756 62.300 -0.202 0.000 0.906 194 V CB 1.365 33.084 31.823 -0.174 0.000 0.995 194 V HN 0.920 nan 8.190 nan 0.000 0.467 195 G N 4.648 112.928 108.800 -0.867 0.000 2.471 195 G HA2 0.611 4.572 3.960 0.002 0.000 0.332 195 G HA3 0.611 4.572 3.960 0.002 0.000 0.332 195 G C -0.688 173.788 174.900 -0.707 0.000 1.176 195 G CA -0.740 43.728 45.100 -1.053 0.000 0.949 195 G HN 0.445 nan 8.290 nan 0.000 0.488 196 R N 0.547 120.920 120.500 -0.212 0.000 2.387 196 R HA 0.361 4.702 4.340 0.002 0.000 0.314 196 R C -1.263 175.188 176.300 0.251 0.000 0.958 196 R CA -0.702 55.417 56.100 0.032 0.000 0.846 196 R CB 1.703 31.997 30.300 -0.009 0.000 1.147 196 R HN 0.382 nan 8.270 nan 0.000 0.447 197 L N 2.408 123.782 121.223 0.252 0.000 2.333 197 L HA 0.535 4.876 4.340 0.002 0.000 0.280 197 L C -0.753 176.169 176.870 0.085 0.000 1.004 197 L CA -0.386 54.564 54.840 0.182 0.000 0.820 197 L CB 1.407 43.549 42.059 0.138 0.000 1.247 197 L HN 0.599 nan 8.230 nan 0.000 0.416 198 K N 3.008 123.443 120.400 0.059 0.000 2.507 198 K HA 0.635 4.956 4.320 0.002 0.000 0.253 198 K C -0.297 176.321 176.600 0.030 0.000 0.969 198 K CA -0.595 55.718 56.287 0.042 0.000 0.908 198 K CB 0.862 33.384 32.500 0.036 0.000 1.127 198 K HN 0.764 nan 8.250 nan 0.000 0.437 199 T N -0.639 113.936 114.554 0.034 0.000 2.880 199 T HA 0.863 5.214 4.350 0.002 0.000 0.279 199 T C 0.700 175.412 174.700 0.021 0.000 0.990 199 T CA -0.210 61.904 62.100 0.023 0.000 0.938 199 T CB 1.833 70.719 68.868 0.030 0.000 1.206 199 T HN 0.882 nan 8.240 nan 0.000 0.573 200 G N -1.099 107.693 108.800 -0.013 0.000 2.708 200 G HA2 0.601 4.561 3.960 0.002 0.000 0.289 200 G HA3 0.601 4.561 3.960 0.002 0.000 0.289 200 G C -1.516 173.291 174.900 -0.156 0.000 1.416 200 G CA -0.585 44.471 45.100 -0.074 0.000 0.829 200 G HN 0.764 nan 8.290 nan 0.000 0.480 201 T N 1.437 115.799 114.554 -0.321 0.000 2.933 201 T HA 0.706 5.057 4.350 0.002 0.000 0.305 201 T C -2.762 171.733 174.700 -0.342 0.000 1.092 201 T CA -1.080 60.809 62.100 -0.352 0.000 1.008 201 T CB 2.495 70.987 68.868 -0.628 0.000 1.102 201 T HN 0.407 nan 8.240 nan 0.000 0.469 202 P HA 0.378 nan 4.420 nan 0.000 0.276 202 P C -2.838 174.288 177.300 -0.290 0.000 1.252 202 P CA -1.717 61.171 63.100 -0.353 0.000 0.802 202 P CB -0.262 31.120 31.700 -0.530 0.000 1.035 203 P HA 0.220 nan 4.420 nan 0.000 0.271 203 P C -0.308 176.919 177.300 -0.120 0.000 1.216 203 P CA -0.009 63.032 63.100 -0.098 0.000 0.776 203 P CB 0.417 32.076 31.700 -0.068 0.000 0.881 204 R N 2.289 122.765 120.500 -0.040 0.000 2.349 204 R HA 0.495 4.836 4.340 0.002 0.000 0.299 204 R C 0.166 176.474 176.300 0.012 0.000 1.027 204 R CA -0.574 55.520 56.100 -0.011 0.000 0.958 204 R CB 0.090 30.419 30.300 0.047 0.000 1.047 204 R HN 0.416 nan 8.270 nan 0.000 0.468 205 I N 1.122 121.699 120.570 0.012 0.000 2.562 205 I HA 0.226 4.397 4.170 0.002 0.000 0.301 205 I C -0.104 176.032 176.117 0.032 0.000 1.003 205 I CA -1.191 60.112 61.300 0.005 0.000 1.127 205 I CB 1.658 39.641 38.000 -0.029 0.000 1.304 205 I HN 0.475 nan 8.210 nan 0.000 0.446 206 D N 3.670 124.084 120.400 0.023 0.000 2.316 206 D HA 0.381 5.022 4.640 0.002 0.000 0.245 206 D C 0.942 177.265 176.300 0.038 0.000 1.171 206 D CA -0.256 53.766 54.000 0.037 0.000 0.856 206 D CB 1.649 42.467 40.800 0.029 0.000 1.090 206 D HN 0.626 nan 8.370 nan 0.000 0.476 207 A N 4.874 127.753 122.820 0.098 0.000 2.032 207 A HA -0.228 4.093 4.320 0.002 0.000 0.221 207 A C 2.010 179.690 177.584 0.160 0.000 1.165 207 A CA 1.278 53.435 52.037 0.201 0.000 0.645 207 A CB -0.272 18.893 19.000 0.274 0.000 0.807 207 A HN 0.677 nan 8.150 nan 0.000 0.453 208 R N -0.500 120.052 120.500 0.086 0.000 2.193 208 R HA -0.073 4.268 4.340 0.002 0.000 0.229 208 R C 1.769 178.071 176.300 0.002 0.000 1.110 208 R CA 1.616 57.749 56.100 0.054 0.000 0.988 208 R CB -0.450 29.872 30.300 0.037 0.000 0.871 208 R HN 0.710 nan 8.270 nan 0.000 0.458 209 T N -2.670 111.862 114.554 -0.036 0.000 3.105 209 T HA 0.325 4.676 4.350 0.002 0.000 0.253 209 T C 0.551 175.155 174.700 -0.159 0.000 1.047 209 T CA -0.257 61.799 62.100 -0.074 0.000 0.944 209 T CB 0.109 68.944 68.868 -0.054 0.000 1.016 209 T HN -0.061 nan 8.240 nan 0.000 0.544 210 I N 2.038 122.444 120.570 -0.272 0.000 2.392 210 I HA 0.356 4.527 4.170 0.002 0.000 0.295 210 I C -0.428 175.362 176.117 -0.545 0.000 0.985 210 I CA -0.900 60.080 61.300 -0.533 0.000 1.221 210 I CB 1.495 38.899 38.000 -0.993 0.000 1.366 210 I HN -0.000 nan 8.210 nan 0.000 0.467 211 D N 5.655 125.804 120.400 -0.418 0.000 2.494 211 D HA 0.165 4.806 4.640 0.002 0.000 0.217 211 D C 0.576 176.696 176.300 -0.299 0.000 1.153 211 D CA -0.147 53.693 54.000 -0.266 0.000 0.954 211 D CB 0.243 40.955 40.800 -0.145 0.000 1.034 211 D HN 0.259 nan 8.370 nan 0.000 0.518 212 F N 1.063 120.882 119.950 -0.219 0.000 2.451 212 F HA -0.101 4.427 4.527 0.002 0.000 0.299 212 F C 2.642 178.341 175.800 -0.169 0.000 1.101 212 F CA 0.691 58.459 58.000 -0.387 0.000 1.436 212 F CB -0.262 38.274 39.000 -0.774 0.000 1.074 212 F HN 0.359 nan 8.300 nan 0.000 0.553 213 S N -0.229 115.515 115.700 0.072 0.000 2.481 213 S HA -0.073 4.398 4.470 0.002 0.000 0.231 213 S C 1.631 176.280 174.600 0.083 0.000 0.996 213 S CA 0.854 59.111 58.200 0.095 0.000 0.942 213 S CB -0.963 62.276 63.200 0.065 0.000 0.768 213 S HN 0.239 nan 8.310 nan 0.000 0.520 214 V N -1.068 118.874 119.914 0.047 0.000 3.514 214 V HA 0.509 4.630 4.120 0.002 0.000 0.301 214 V C 0.088 176.226 176.094 0.073 0.000 1.346 214 V CA -0.413 61.913 62.300 0.043 0.000 1.156 214 V CB -0.975 30.849 31.823 0.003 0.000 1.029 214 V HN 0.403 nan 8.190 nan 0.000 0.428 215 L N 1.443 122.750 121.223 0.139 0.000 2.342 215 L HA 0.864 5.205 4.340 0.002 0.000 0.271 215 L C 0.694 177.710 176.870 0.243 0.000 1.008 215 L CA -0.691 54.264 54.840 0.192 0.000 0.818 215 L CB 1.668 43.867 42.059 0.233 0.000 1.296 215 L HN 0.183 nan 8.230 nan 0.000 0.427 216 A N 2.458 125.375 122.820 0.162 0.000 2.483 216 A HA 0.304 4.625 4.320 0.002 0.000 0.238 216 A C -0.301 177.304 177.584 0.035 0.000 1.070 216 A CA 0.086 52.184 52.037 0.101 0.000 0.770 216 A CB 0.191 19.241 19.000 0.082 0.000 1.008 216 A HN 0.758 nan 8.150 nan 0.000 0.497 217 Q N 0.151 119.896 119.800 -0.092 0.000 2.342 217 Q HA 0.488 4.829 4.340 0.002 0.000 0.267 217 Q C -1.017 174.816 176.000 -0.278 0.000 1.038 217 Q CA -0.782 54.783 55.803 -0.396 0.000 0.832 217 Q CB 1.935 30.363 28.738 -0.516 0.000 1.323 217 Q HN 0.664 nan 8.270 nan 0.000 0.448 218 Q N 2.304 121.899 119.800 -0.341 0.000 2.357 218 Q HA 0.234 4.575 4.340 0.002 0.000 0.266 218 Q C -1.448 174.375 176.000 -0.295 0.000 1.021 218 Q CA -0.186 55.512 55.803 -0.176 0.000 0.784 218 Q CB 0.711 29.432 28.738 -0.029 0.000 1.243 218 Q HN 0.542 nan 8.270 nan 0.000 0.465 219 H N 1.609 120.636 119.070 -0.071 0.000 2.496 219 H HA 0.519 5.076 4.556 0.001 0.000 0.342 219 H C 0.295 175.603 175.328 -0.033 0.000 1.170 219 H CA -0.255 55.757 56.048 -0.060 0.000 1.274 219 H CB 1.405 31.138 29.762 -0.048 0.000 1.538 219 H HN 0.839 nan 8.280 nan 0.000 0.542 220 G N 0.609 109.480 108.800 0.118 0.000 2.634 220 G HA2 -0.005 3.956 3.960 0.002 0.000 0.255 220 G HA3 -0.005 3.956 3.960 0.002 0.000 0.255 220 G C -0.304 174.644 174.900 0.080 0.000 1.205 220 G CA -0.484 44.666 45.100 0.082 0.000 0.884 220 G HN 0.524 nan 8.290 nan 0.000 0.549 221 D N -0.408 120.031 120.400 0.064 0.000 2.372 221 D HA 0.124 4.765 4.640 0.002 0.000 0.243 221 D C 0.218 176.541 176.300 0.038 0.000 1.121 221 D CA 0.440 54.464 54.000 0.041 0.000 0.898 221 D CB 0.837 41.652 40.800 0.025 0.000 1.202 221 D HN 0.397 nan 8.370 nan 0.000 0.428 222 N N 1.797 120.508 118.700 0.018 0.000 2.461 222 N HA 0.263 5.004 4.740 0.002 0.000 0.284 222 N C -2.449 173.061 175.510 -0.000 0.000 1.049 222 N CA -1.230 51.825 53.050 0.009 0.000 0.889 222 N CB 1.342 39.829 38.487 -0.000 0.000 1.365 222 N HN 0.175 nan 8.380 nan 0.000 0.499 223 P HA 0.220 nan 4.420 nan 0.000 0.274 223 P C -0.393 176.904 177.300 -0.006 0.000 1.237 223 P CA -0.248 62.846 63.100 -0.009 0.000 0.793 223 P CB 1.008 32.696 31.700 -0.019 0.000 0.977 224 M N 2.244 121.841 119.600 -0.005 0.000 2.188 224 M HA 0.192 4.673 4.480 0.002 0.000 0.354 224 M C -1.846 174.424 176.300 -0.049 0.000 1.342 224 M CA -1.430 53.877 55.300 0.012 0.000 1.117 224 M CB 0.251 32.890 32.600 0.066 0.000 1.670 224 M HN 0.268 nan 8.290 nan 0.000 0.466 225 P HA 0.102 nan 4.420 nan 0.000 0.271 225 P C -1.118 176.039 177.300 -0.237 0.000 1.233 225 P CA -0.282 62.747 63.100 -0.118 0.000 0.795 225 P CB 0.501 32.164 31.700 -0.061 0.000 0.936 226 V N 0.944 120.727 119.914 -0.218 0.000 2.733 226 V HA 0.178 4.299 4.120 0.002 0.000 0.306 226 V C 0.282 176.315 176.094 -0.101 0.000 1.084 226 V CA -0.205 61.991 62.300 -0.173 0.000 0.905 226 V CB 1.625 33.355 31.823 -0.156 0.000 1.010 226 V HN 0.443 nan 8.190 nan 0.000 0.424 227 F N 1.947 121.895 119.950 -0.004 0.000 2.219 227 F HA 0.140 4.668 4.527 0.001 0.000 0.294 227 F C 1.810 177.525 175.800 -0.141 0.000 1.086 227 F CA 1.450 59.450 58.000 -0.001 0.000 1.330 227 F CB 0.348 39.435 39.000 0.145 0.000 1.047 227 F HN 0.512 nan 8.300 nan 0.000 0.495 228 S N -0.642 115.149 115.700 0.151 0.000 2.584 228 S HA 0.096 4.567 4.470 0.002 0.000 0.273 228 S C 0.865 175.432 174.600 -0.055 0.000 1.311 228 S CA -0.546 57.685 58.200 0.052 0.000 1.034 228 S CB 0.271 63.541 63.200 0.116 0.000 0.939 228 S HN 0.139 nan 8.310 nan 0.000 0.513 229 F N 2.397 122.421 119.950 0.123 0.000 2.546 229 F HA 0.033 4.561 4.527 0.002 0.000 0.298 229 F C 1.939 177.786 175.800 0.078 0.000 1.120 229 F CA 0.589 58.648 58.000 0.099 0.000 1.456 229 F CB -0.092 38.982 39.000 0.124 0.000 1.088 229 F HN 0.472 nan 8.300 nan 0.000 0.572 230 M N -0.684 119.044 119.600 0.212 0.000 2.428 230 M HA 0.256 4.737 4.480 0.002 0.000 0.239 230 M C 1.251 177.594 176.300 0.072 0.000 1.121 230 M CA 0.195 55.579 55.300 0.141 0.000 1.019 230 M CB -1.000 31.682 32.600 0.136 0.000 1.485 230 M HN 0.002 nan 8.290 nan 0.000 0.484 231 G N 1.724 110.551 108.800 0.044 0.000 2.535 231 G HA2 0.469 4.430 3.960 0.002 0.000 0.303 231 G HA3 0.469 4.430 3.960 0.002 0.000 0.303 231 G C -0.529 174.333 174.900 -0.064 0.000 1.237 231 G CA -0.509 44.584 45.100 -0.010 0.000 0.986 231 G HN 0.541 nan 8.290 nan 0.000 0.494 232 N N -3.128 115.491 118.700 -0.136 0.000 2.494 232 N HA 0.489 5.230 4.740 0.002 0.000 0.270 232 N C 0.594 175.871 175.510 -0.389 0.000 1.285 232 N CA -0.181 52.752 53.050 -0.195 0.000 0.812 232 N CB 1.622 40.034 38.487 -0.125 0.000 1.557 232 N HN 0.500 nan 8.380 nan 0.000 0.487 233 A N 0.167 122.736 122.820 -0.419 0.000 2.131 233 A HA -0.158 4.163 4.320 0.002 0.000 0.220 233 A C 1.935 179.233 177.584 -0.477 0.000 1.158 233 A CA 1.820 53.485 52.037 -0.620 0.000 0.665 233 A CB -1.158 17.669 19.000 -0.287 0.000 0.795 233 A HN 0.819 nan 8.150 nan 0.000 0.460 234 S N -0.858 114.673 115.700 -0.281 0.000 2.527 234 S HA -0.107 4.364 4.470 0.002 0.000 0.222 234 S C 1.650 176.176 174.600 -0.124 0.000 0.985 234 S CA 0.874 58.983 58.200 -0.151 0.000 0.921 234 S CB -0.348 62.797 63.200 -0.093 0.000 0.772 234 S HN 0.700 nan 8.310 nan 0.000 0.529 235 Q N 0.219 119.905 119.800 -0.190 0.000 2.297 235 Q HA 0.039 4.380 4.340 0.002 0.000 0.204 235 Q C -0.071 175.958 176.000 0.048 0.000 0.962 235 Q CA 0.554 56.313 55.803 -0.074 0.000 0.879 235 Q CB -0.150 28.551 28.738 -0.063 0.000 0.947 235 Q HN 0.656 nan 8.270 nan 0.000 0.462 236 H N 1.611 120.681 119.070 -0.000 0.000 2.928 236 H HA 0.073 4.630 4.556 0.001 0.000 0.338 236 H C -1.690 173.681 175.328 0.072 0.000 1.047 236 H CA -1.841 54.245 56.048 0.064 0.000 1.435 236 H CB -0.298 29.490 29.762 0.042 0.000 1.428 236 H HN 0.154 nan 8.280 nan 0.000 0.590 237 P HA 0.007 nan 4.420 nan 0.000 0.302 237 P C 0.005 177.384 177.300 0.133 0.000 1.301 237 P CA -0.590 62.592 63.100 0.138 0.000 0.745 237 P CB 0.704 32.472 31.700 0.112 0.000 1.331 238 Q N -0.249 119.605 119.800 0.091 0.000 2.361 238 Q HA -0.018 4.323 4.340 0.002 0.000 0.276 238 Q C -0.395 175.654 176.000 0.083 0.000 1.022 238 Q CA 0.196 56.045 55.803 0.078 0.000 0.898 238 Q CB 0.265 29.035 28.738 0.054 0.000 1.246 238 Q HN 0.230 nan 8.270 nan 0.000 0.410 239 Q N 2.340 122.190 119.800 0.084 0.000 2.256 239 Q HA 0.477 4.818 4.340 0.002 0.000 0.257 239 Q C -0.686 175.350 176.000 0.061 0.000 0.936 239 Q CA -0.473 55.380 55.803 0.083 0.000 0.903 239 Q CB 1.845 30.648 28.738 0.109 0.000 1.263 239 Q HN 0.549 nan 8.270 nan 0.000 0.440 240 V N -0.852 119.082 119.914 0.033 0.000 2.962 240 V HA 0.741 4.862 4.120 0.002 0.000 0.313 240 V C -2.601 173.462 176.094 -0.052 0.000 1.099 240 V CA -2.451 59.853 62.300 0.008 0.000 0.971 240 V CB 1.896 33.715 31.823 -0.007 0.000 1.028 240 V HN 0.562 nan 8.190 nan 0.000 0.430 241 P HA 0.322 nan 4.420 nan 0.000 0.272 241 P C -0.537 176.575 177.300 -0.313 0.000 1.240 241 P CA -0.183 62.665 63.100 -0.420 0.000 0.791 241 P CB 0.877 32.074 31.700 -0.838 0.000 0.978 242 C N 0.953 120.063 119.300 -0.317 0.000 2.366 242 C HA 0.518 4.979 4.460 0.002 0.000 0.345 242 C C 0.159 174.986 174.990 -0.272 0.000 1.209 242 C CA -0.111 58.829 59.018 -0.130 0.000 2.050 242 C CB -0.322 27.424 27.740 0.009 0.000 2.359 242 C HN 0.489 nan 8.230 nan 0.000 0.527 243 Y N 1.116 121.446 120.300 0.050 0.000 2.534 243 Y HA 0.741 5.292 4.550 0.001 0.000 0.329 243 Y C 0.268 176.182 175.900 0.023 0.000 1.154 243 Y CA -0.779 57.366 58.100 0.074 0.000 1.192 243 Y CB 0.835 39.436 38.460 0.235 0.000 1.275 243 Y HN 0.382 nan 8.280 nan 0.000 0.491 244 I N 0.929 121.549 120.570 0.084 0.000 2.499 244 I HA 0.372 4.543 4.170 0.002 0.000 0.288 244 I C -0.195 175.778 176.117 -0.241 0.000 1.048 244 I CA -0.374 60.798 61.300 -0.212 0.000 1.062 244 I CB 2.209 40.012 38.000 -0.329 0.000 1.238 244 I HN 0.572 nan 8.210 nan 0.000 0.426 245 T N 3.320 117.654 114.554 -0.366 0.000 2.841 245 T HA 0.635 4.986 4.350 0.002 0.000 0.276 245 T C -1.289 173.022 174.700 -0.648 0.000 1.003 245 T CA -0.508 61.388 62.100 -0.340 0.000 0.995 245 T CB 1.002 69.779 68.868 -0.151 0.000 1.260 245 T HN 0.599 nan 8.240 nan 0.000 0.581 246 H N -0.399 118.612 119.070 -0.099 0.000 2.806 246 H HA 0.422 4.979 4.556 0.002 0.000 0.367 246 H C -0.250 175.041 175.328 -0.062 0.000 1.136 246 H CA -0.539 55.459 56.048 -0.084 0.000 1.178 246 H CB 1.514 31.226 29.762 -0.083 0.000 1.718 246 H HN 0.481 nan 8.280 nan 0.000 0.540 247 T N 2.710 117.321 114.554 0.094 0.000 2.937 247 T HA 0.093 4.444 4.350 0.002 0.000 0.316 247 T C 0.231 174.896 174.700 -0.058 0.000 1.079 247 T CA 0.288 62.427 62.100 0.066 0.000 1.131 247 T CB -0.170 68.868 68.868 0.284 0.000 1.000 247 T HN 0.794 nan 8.240 nan 0.000 0.549 248 N N 0.680 119.227 118.700 -0.256 0.000 2.831 248 N HA 0.308 5.049 4.740 0.002 0.000 0.276 248 N C 0.617 175.740 175.510 -0.644 0.000 1.416 248 N CA -0.973 51.876 53.050 -0.335 0.000 0.799 248 N CB 0.682 39.066 38.487 -0.173 0.000 1.554 248 N HN 0.500 nan 8.380 nan 0.000 0.541 249 E N -0.389 119.584 120.200 -0.379 0.000 2.110 249 E HA -0.203 4.148 4.350 0.002 0.000 0.193 249 E C 0.984 177.476 176.600 -0.179 0.000 0.988 249 E CA 1.206 57.450 56.400 -0.259 0.000 0.804 249 E CB 0.104 29.760 29.700 -0.074 0.000 0.745 249 E HN 0.448 nan 8.360 nan 0.000 0.458 250 K N -0.495 119.814 120.400 -0.151 0.000 2.063 250 K HA -0.124 4.197 4.320 0.002 0.000 0.208 250 K C 2.322 178.864 176.600 -0.095 0.000 1.048 250 K CA 1.663 57.892 56.287 -0.096 0.000 0.928 250 K CB -1.093 31.359 32.500 -0.081 0.000 0.713 250 K HN 0.385 nan 8.250 nan 0.000 0.442 251 T N 0.152 114.612 114.554 -0.156 0.000 2.720 251 T HA -0.184 4.167 4.350 0.002 0.000 0.268 251 T C 1.675 176.391 174.700 0.026 0.000 1.037 251 T CA 1.984 64.030 62.100 -0.091 0.000 1.144 251 T CB -0.429 68.381 68.868 -0.097 0.000 0.864 251 T HN 0.671 nan 8.240 nan 0.000 0.444 252 H N 0.606 119.683 119.070 0.011 0.000 2.403 252 H HA -0.001 4.556 4.556 0.002 0.000 0.298 252 H C 2.188 177.518 175.328 0.004 0.000 1.059 252 H CA 0.603 56.662 56.048 0.018 0.000 1.363 252 H CB 0.017 29.798 29.762 0.032 0.000 1.410 252 H HN 0.221 nan 8.280 nan 0.000 0.528 253 D N 0.720 121.180 120.400 0.100 0.000 2.116 253 D HA -0.148 4.493 4.640 0.002 0.000 0.193 253 D C 2.339 178.657 176.300 0.029 0.000 0.998 253 D CA 0.880 54.908 54.000 0.046 0.000 0.836 253 D CB -0.427 40.381 40.800 0.014 0.000 0.951 253 D HN 0.134 nan 8.370 nan 0.000 0.449 254 V N 1.162 121.086 119.914 0.016 0.000 2.287 254 V HA -0.248 3.872 4.120 0.002 0.000 0.248 254 V C 2.557 178.656 176.094 0.008 0.000 1.053 254 V CA 1.283 63.583 62.300 0.001 0.000 1.027 254 V CB -0.404 31.409 31.823 -0.017 0.000 0.646 254 V HN 0.195 nan 8.190 nan 0.000 0.447 255 I N -0.668 119.917 120.570 0.026 0.000 2.179 255 I HA -0.264 3.907 4.170 0.002 0.000 0.242 255 I C 2.752 178.878 176.117 0.016 0.000 1.088 255 I CA 1.669 62.981 61.300 0.020 0.000 1.357 255 I CB -0.386 37.636 38.000 0.036 0.000 1.051 255 I HN 0.193 nan 8.210 nan 0.000 0.409 256 R N 0.193 120.708 120.500 0.026 0.000 2.120 256 R HA -0.096 4.245 4.340 0.002 0.000 0.234 256 R C 2.269 178.575 176.300 0.010 0.000 1.123 256 R CA 1.540 57.651 56.100 0.018 0.000 0.975 256 R CB -0.243 30.072 30.300 0.026 0.000 0.866 256 R HN 0.280 nan 8.270 nan 0.000 0.446 257 S N 0.648 116.354 115.700 0.009 0.000 2.515 257 S HA 0.023 4.494 4.470 0.002 0.000 0.231 257 S C 0.836 175.437 174.600 0.002 0.000 0.987 257 S CA 0.666 58.868 58.200 0.004 0.000 0.936 257 S CB 0.037 63.238 63.200 0.001 0.000 0.766 257 S HN 0.354 nan 8.310 nan 0.000 0.528 258 N N 0.264 118.965 118.700 0.002 0.000 2.194 258 N HA 0.301 5.042 4.740 0.002 0.000 0.231 258 N C 0.742 176.252 175.510 0.000 0.000 1.247 258 N CA -0.002 53.048 53.050 0.000 0.000 0.884 258 N CB 0.427 38.912 38.487 -0.004 0.000 1.146 258 N HN 0.279 nan 8.380 nan 0.000 0.516 259 L N 1.282 122.506 121.223 0.001 0.000 2.131 259 L HA -0.179 4.162 4.340 0.002 0.000 0.210 259 L C 1.856 178.727 176.870 0.001 0.000 1.092 259 L CA 1.263 56.102 54.840 -0.001 0.000 0.759 259 L CB -0.283 41.776 42.059 -0.001 0.000 0.903 259 L HN 0.158 nan 8.230 nan 0.000 0.435 260 D N 0.358 120.759 120.400 0.002 0.000 2.271 260 D HA -0.249 4.392 4.640 0.002 0.000 0.207 260 D C 1.458 177.761 176.300 0.004 0.000 0.983 260 D CA 1.079 55.081 54.000 0.003 0.000 0.878 260 D CB -0.318 40.484 40.800 0.003 0.000 0.920 260 D HN 0.394 nan 8.370 nan 0.000 0.479 261 R N 0.222 120.726 120.500 0.005 0.000 2.480 261 R HA 0.267 4.608 4.340 0.002 0.000 0.277 261 R C -0.006 176.300 176.300 0.010 0.000 1.008 261 R CA -0.026 56.079 56.100 0.009 0.000 1.090 261 R CB 0.304 30.610 30.300 0.011 0.000 1.234 261 R HN 0.051 nan 8.270 nan 0.000 0.549 279 S N -1.422 114.244 115.700 -0.056 0.000 3.028 279 S HA 0.035 4.506 4.470 0.002 0.000 0.242 279 S C 0.107 174.650 174.600 -0.095 0.000 0.628 279 S CA -0.047 58.114 58.200 -0.065 0.000 0.803 279 S CB -0.908 62.264 63.200 -0.048 0.000 1.006 279 S HN 0.608 nan 8.310 nan 0.000 0.611 280 I N 3.178 123.688 120.570 -0.100 0.000 2.264 280 I HA -0.103 4.067 4.170 0.002 0.000 0.248 280 I C 2.543 178.588 176.117 -0.119 0.000 1.111 280 I CA 2.483 63.705 61.300 -0.129 0.000 1.382 280 I CB -0.583 37.365 38.000 -0.086 0.000 1.060 280 I HN 0.880 nan 8.210 nan 0.000 0.418 281 E N -0.150 120.005 120.200 -0.075 0.000 2.072 281 E HA -0.251 4.100 4.350 0.002 0.000 0.191 281 E C 1.559 178.119 176.600 -0.067 0.000 0.985 281 E CA 1.613 57.979 56.400 -0.058 0.000 0.801 281 E CB -0.950 28.729 29.700 -0.034 0.000 0.750 281 E HN 0.472 nan 8.360 nan 0.000 0.452 282 D N 1.762 122.122 120.400 -0.067 0.000 2.123 282 D HA -0.132 4.509 4.640 0.002 0.000 0.196 282 D C 1.921 178.170 176.300 -0.086 0.000 0.992 282 D CA 1.344 55.306 54.000 -0.062 0.000 0.833 282 D CB -0.149 40.621 40.800 -0.050 0.000 0.954 282 D HN 0.309 nan 8.370 nan 0.000 0.455 283 K N 0.378 120.689 120.400 -0.149 0.000 2.097 283 K HA -0.042 4.279 4.320 0.002 0.000 0.205 283 K C 2.229 178.721 176.600 -0.179 0.000 1.050 283 K CA 0.445 56.598 56.287 -0.223 0.000 0.938 283 K CB -0.010 32.187 32.500 -0.505 0.000 0.718 283 K HN 0.013 nan 8.250 nan 0.000 0.442 284 V N 1.607 121.412 119.914 -0.181 0.000 2.427 284 V HA -0.226 3.895 4.120 0.002 0.000 0.248 284 V C 2.227 178.266 176.094 -0.091 0.000 1.051 284 V CA 1.585 63.795 62.300 -0.150 0.000 1.048 284 V CB -0.334 31.406 31.823 -0.139 0.000 0.666 284 V HN 0.325 nan 8.190 nan 0.000 0.456 285 M N -0.807 118.754 119.600 -0.064 0.000 2.132 285 M HA -0.095 4.386 4.480 0.002 0.000 0.263 285 M C 2.138 178.421 176.300 -0.028 0.000 1.065 285 M CA 1.635 56.913 55.300 -0.038 0.000 1.122 285 M CB -0.291 32.291 32.600 -0.029 0.000 1.365 285 M HN 0.164 nan 8.290 nan 0.000 0.411 286 R N -1.041 119.442 120.500 -0.027 0.000 2.310 286 R HA 0.138 4.479 4.340 0.002 0.000 0.202 286 R C 0.219 176.523 176.300 0.007 0.000 0.933 286 R CA 0.224 56.319 56.100 -0.009 0.000 1.054 286 R CB -0.329 29.965 30.300 -0.009 0.000 0.985 286 R HN 0.289 nan 8.270 nan 0.000 0.489 287 F N -1.111 118.844 119.950 0.009 0.000 2.611 287 F HA 0.654 5.182 4.527 0.002 0.000 0.324 287 F C 1.194 176.986 175.800 -0.013 0.000 1.061 287 F CA -1.001 57.018 58.000 0.032 0.000 0.954 287 F CB 0.872 39.965 39.000 0.156 0.000 1.301 287 F HN -0.027 nan 8.300 nan 0.000 0.482 288 A N -0.437 122.373 122.820 -0.018 0.000 2.066 288 A HA 0.331 4.652 4.320 0.002 0.000 0.218 288 A C 1.249 178.821 177.584 -0.020 0.000 1.157 288 A CA 1.973 53.998 52.037 -0.021 0.000 0.670 288 A CB -0.772 18.219 19.000 -0.014 0.000 0.804 288 A HN 1.454 nan 8.150 nan 0.000 0.453 289 D N -2.593 117.783 120.400 -0.041 0.000 2.423 289 D HA -0.220 4.421 4.640 0.002 0.000 0.213 289 D C 1.430 177.781 176.300 0.086 0.000 1.310 289 D CA 1.913 55.964 54.000 0.086 0.000 1.752 289 D CB -1.229 39.631 40.800 0.100 0.000 1.390 289 D HN 0.683 nan 8.370 nan 0.000 0.591 290 R N 1.023 121.532 120.500 0.015 0.000 2.189 290 R HA 0.034 4.375 4.340 0.002 0.000 0.223 290 R C 0.135 176.409 176.300 -0.045 0.000 1.092 290 R CA 1.090 57.183 56.100 -0.011 0.000 0.989 290 R CB -0.307 29.983 30.300 -0.016 0.000 0.876 290 R HN 0.147 nan 8.270 nan 0.000 0.457 291 N N 3.157 121.809 118.700 -0.080 0.000 2.739 291 N HA 0.011 4.752 4.740 0.002 0.000 0.266 291 N C -0.884 174.426 175.510 -0.333 0.000 1.168 291 N CA 0.263 53.209 53.050 -0.174 0.000 1.055 291 N CB 0.924 39.306 38.487 -0.174 0.000 1.393 291 N HN 0.381 nan 8.380 nan 0.000 0.514 292 Q N 1.255 120.951 119.800 -0.174 0.000 2.263 292 Q HA 0.035 4.376 4.340 0.002 0.000 0.270 292 Q C -0.366 175.564 176.000 -0.117 0.000 1.104 292 Q CA 0.120 55.854 55.803 -0.115 0.000 0.909 292 Q CB 0.065 28.771 28.738 -0.053 0.000 1.214 292 Q HN 0.470 nan 8.270 nan 0.000 0.400 293 H N 1.338 120.498 119.070 0.150 0.000 2.764 293 H HA 0.046 4.602 4.556 0.002 0.000 0.341 293 H C -0.135 175.228 175.328 0.058 0.000 1.072 293 H CA -0.029 56.078 56.048 0.099 0.000 1.444 293 H CB 0.507 30.316 29.762 0.078 0.000 1.458 293 H HN 0.432 nan 8.280 nan 0.000 0.572 294 Q N 2.359 122.220 119.800 0.102 0.000 2.288 294 Q HA 0.222 4.563 4.340 0.002 0.000 0.254 294 Q C -0.483 175.331 176.000 -0.309 0.000 0.932 294 Q CA -0.388 55.276 55.803 -0.232 0.000 0.902 294 Q CB 1.090 29.629 28.738 -0.332 0.000 1.203 294 Q HN 0.482 nan 8.270 nan 0.000 0.415 295 I N 3.666 123.943 120.570 -0.489 0.000 2.411 295 I HA 0.263 4.434 4.170 0.002 0.000 0.284 295 I C -0.702 175.187 176.117 -0.380 0.000 1.012 295 I CA -0.550 60.579 61.300 -0.285 0.000 1.119 295 I CB 0.334 38.242 38.000 -0.154 0.000 1.261 295 I HN 0.485 nan 8.210 nan 0.000 0.448 296 F N 5.876 125.812 119.950 -0.024 0.000 2.413 296 F HA 0.329 4.857 4.527 0.001 0.000 0.359 296 F C 0.744 176.577 175.800 0.055 0.000 1.122 296 F CA -0.461 57.542 58.000 0.005 0.000 1.160 296 F CB 0.677 39.676 39.000 -0.001 0.000 1.146 296 F HN 0.220 nan 8.300 nan 0.000 0.514 297 L N 4.918 126.267 121.223 0.211 0.000 2.404 297 L HA 0.187 4.528 4.340 0.002 0.000 0.277 297 L C 0.111 177.130 176.870 0.248 0.000 1.184 297 L CA -0.044 54.930 54.840 0.224 0.000 1.013 297 L CB -0.447 41.772 42.059 0.265 0.000 1.318 297 L HN 0.579 nan 8.230 nan 0.000 0.435 298 E N 4.322 124.661 120.200 0.232 0.000 2.259 298 E HA 0.231 4.582 4.350 0.002 0.000 0.281 298 E C -2.271 174.418 176.600 0.148 0.000 1.037 298 E CA -2.008 54.489 56.400 0.163 0.000 0.854 298 E CB 0.733 30.509 29.700 0.126 0.000 1.051 298 E HN 0.249 nan 8.360 nan 0.000 0.409 299 P HA -0.011 nan 4.420 nan 0.000 0.271 299 P C 0.136 177.466 177.300 0.049 0.000 1.216 299 P CA -0.002 63.142 63.100 0.073 0.000 0.771 299 P CB 0.684 32.403 31.700 0.031 0.000 0.864 300 E N 1.426 121.664 120.200 0.063 0.000 2.481 300 E HA 0.150 4.501 4.350 0.002 0.000 0.195 300 E C 1.033 177.644 176.600 0.019 0.000 1.047 300 E CA 0.489 56.914 56.400 0.043 0.000 0.867 300 E CB 0.093 29.834 29.700 0.070 0.000 0.858 300 E HN 0.686 nan 8.360 nan 0.000 0.513 301 G N -0.354 108.458 108.800 0.020 0.000 2.321 301 G HA2 0.098 4.059 3.960 0.002 0.000 0.298 301 G HA3 0.098 4.059 3.960 0.002 0.000 0.298 301 G C 0.050 174.960 174.900 0.017 0.000 1.385 301 G CA -0.834 44.275 45.100 0.015 0.000 0.856 301 G HN 0.017 nan 8.290 nan 0.000 0.584 302 L N -0.052 121.181 121.223 0.018 0.000 2.217 302 L HA 0.095 4.436 4.340 0.002 0.000 0.211 302 L C 2.487 179.368 176.870 0.019 0.000 1.107 302 L CA 1.896 56.747 54.840 0.018 0.000 0.783 302 L CB -0.149 41.924 42.059 0.024 0.000 0.919 302 L HN 0.738 nan 8.230 nan 0.000 0.442 303 T N -4.952 109.614 114.554 0.021 0.000 3.248 303 T HA 0.218 4.569 4.350 0.002 0.000 0.271 303 T C 0.201 174.915 174.700 0.024 0.000 1.005 303 T CA -0.366 61.746 62.100 0.021 0.000 0.902 303 T CB 0.351 69.231 68.868 0.020 0.000 1.102 303 T HN 0.045 nan 8.240 nan 0.000 0.548 304 S N 0.365 116.081 115.700 0.027 0.000 2.526 304 S HA 0.531 5.002 4.470 0.002 0.000 0.293 304 S C -0.063 174.562 174.600 0.041 0.000 1.092 304 S CA -0.733 57.488 58.200 0.035 0.000 0.980 304 S CB 1.211 64.435 63.200 0.039 0.000 1.048 304 S HN 0.186 nan 8.310 nan 0.000 0.483 305 N N 2.294 121.022 118.700 0.047 0.000 2.270 305 N HA 0.196 4.937 4.740 0.002 0.000 0.198 305 N C -0.455 175.102 175.510 0.079 0.000 1.117 305 N CA 0.100 53.187 53.050 0.060 0.000 0.845 305 N CB 0.370 38.890 38.487 0.056 0.000 0.980 305 N HN 0.664 nan 8.380 nan 0.000 0.486 306 E N 0.421 120.666 120.200 0.076 0.000 2.301 306 E HA 0.270 4.621 4.350 0.002 0.000 0.275 306 E C -0.206 176.461 176.600 0.113 0.000 1.030 306 E CA -0.254 56.199 56.400 0.088 0.000 0.852 306 E CB 1.585 31.334 29.700 0.082 0.000 1.060 306 E HN -0.022 nan 8.360 nan 0.000 0.401 307 I N 2.857 123.501 120.570 0.122 0.000 2.465 307 I HA 0.147 4.318 4.170 0.002 0.000 0.291 307 I C -0.872 175.332 176.117 0.145 0.000 1.014 307 I CA -0.689 60.702 61.300 0.152 0.000 1.093 307 I CB 1.136 39.237 38.000 0.168 0.000 1.267 307 I HN 0.582 nan 8.210 nan 0.000 0.431 308 Y N 8.852 129.183 120.300 0.052 0.000 2.454 308 Y HA 0.388 4.939 4.550 0.001 0.000 0.345 308 Y C -2.059 173.866 175.900 0.042 0.000 0.970 308 Y CA -2.093 56.028 58.100 0.033 0.000 1.204 308 Y CB 1.146 39.620 38.460 0.023 0.000 1.122 308 Y HN 0.290 nan 8.280 nan 0.000 0.514 309 P HA 0.070 nan 4.420 nan 0.000 0.274 309 P C -0.959 176.295 177.300 -0.077 0.000 1.504 309 P CA -0.066 62.998 63.100 -0.061 0.000 1.011 309 P CB 0.209 31.844 31.700 -0.109 0.000 1.366 310 N N 2.732 121.529 118.700 0.162 0.000 2.431 310 N HA 0.280 5.021 4.740 0.002 0.000 0.265 310 N C 1.029 176.636 175.510 0.163 0.000 1.184 310 N CA 0.382 53.579 53.050 0.244 0.000 0.943 310 N CB -0.097 38.597 38.487 0.345 0.000 1.080 310 N HN 0.563 nan 8.380 nan 0.000 0.477 311 G N 3.253 112.099 108.800 0.077 0.000 2.296 311 G HA2 -0.180 3.781 3.960 0.002 0.000 0.188 311 G HA3 -0.180 3.781 3.960 0.002 0.000 0.188 311 G C 0.421 175.302 174.900 -0.031 0.000 1.000 311 G CA 0.143 45.267 45.100 0.040 0.000 0.672 311 G HN 0.677 nan 8.290 nan 0.000 0.483 312 I N -0.546 119.980 120.570 -0.072 0.000 3.424 312 I HA 0.592 4.763 4.170 0.002 0.000 0.339 312 I C 0.306 176.349 176.117 -0.125 0.000 1.549 312 I CA -0.575 60.668 61.300 -0.096 0.000 1.049 312 I CB 0.791 38.735 38.000 -0.093 0.000 1.439 312 I HN -0.079 nan 8.210 nan 0.000 0.500 313 S N 2.252 117.879 115.700 -0.121 0.000 2.563 313 S HA 0.292 4.763 4.470 0.002 0.000 0.294 313 S C 0.454 174.999 174.600 -0.091 0.000 1.279 313 S CA 0.345 58.472 58.200 -0.121 0.000 1.069 313 S CB 0.321 63.467 63.200 -0.090 0.000 0.828 313 S HN 0.687 nan 8.310 nan 0.000 0.497 314 T N -0.199 114.304 114.554 -0.086 0.000 2.868 314 T HA 0.432 4.783 4.350 0.002 0.000 0.306 314 T C 0.526 175.210 174.700 -0.026 0.000 1.224 314 T CA -0.912 61.157 62.100 -0.052 0.000 1.012 314 T CB 1.661 70.500 68.868 -0.048 0.000 1.221 314 T HN 0.419 nan 8.240 nan 0.000 0.499 315 S N -0.081 115.617 115.700 -0.003 0.000 2.539 315 S HA 0.302 4.773 4.470 0.002 0.000 0.221 315 S C 0.575 175.191 174.600 0.028 0.000 0.987 315 S CA -0.561 57.656 58.200 0.027 0.000 0.929 315 S CB -0.496 62.723 63.200 0.031 0.000 0.832 315 S HN 0.585 nan 8.310 nan 0.000 0.492 316 L N 3.171 124.400 121.223 0.010 0.000 2.483 316 L HA 0.254 4.595 4.340 0.002 0.000 0.276 316 L C -1.960 174.928 176.870 0.029 0.000 1.213 316 L CA -1.750 53.096 54.840 0.010 0.000 0.843 316 L CB -0.014 42.039 42.059 -0.010 0.000 1.107 316 L HN 0.073 nan 8.230 nan 0.000 0.487 317 P HA -0.100 nan 4.420 nan 0.000 0.270 317 P C 0.589 177.941 177.300 0.087 0.000 1.223 317 P CA -0.163 62.984 63.100 0.078 0.000 0.785 317 P CB 0.499 32.239 31.700 0.067 0.000 0.923 318 F N 2.491 122.443 119.950 0.005 0.000 2.087 318 F HA -0.293 4.235 4.527 0.001 0.000 0.299 318 F C 2.019 177.815 175.800 -0.006 0.000 1.100 318 F CA 2.671 60.672 58.000 0.001 0.000 1.226 318 F CB -0.573 38.429 39.000 0.004 0.000 0.983 318 F HN 0.382 nan 8.300 nan 0.000 0.479 319 D N -0.477 119.946 120.400 0.037 0.000 2.218 319 D HA -0.148 4.493 4.640 0.002 0.000 0.204 319 D C 2.096 178.322 176.300 -0.124 0.000 0.976 319 D CA 1.641 55.609 54.000 -0.054 0.000 0.853 319 D CB -0.942 39.881 40.800 0.039 0.000 0.939 319 D HN 0.340 nan 8.370 nan 0.000 0.481 320 V N 0.931 120.789 119.914 -0.093 0.000 2.346 320 V HA -0.217 3.904 4.120 0.002 0.000 0.244 320 V C 2.807 178.818 176.094 -0.138 0.000 1.037 320 V CA 1.402 63.650 62.300 -0.087 0.000 1.029 320 V CB -0.787 31.011 31.823 -0.042 0.000 0.663 320 V HN 0.113 nan 8.190 nan 0.000 0.454 321 Q N -0.625 119.066 119.800 -0.181 0.000 2.096 321 Q HA -0.295 4.046 4.340 0.002 0.000 0.208 321 Q C 2.299 178.128 176.000 -0.285 0.000 0.993 321 Q CA 2.163 57.830 55.803 -0.226 0.000 0.862 321 Q CB -0.279 28.307 28.738 -0.253 0.000 0.915 321 Q HN 0.536 nan 8.270 nan 0.000 0.416 322 M N -0.024 119.328 119.600 -0.412 0.000 2.175 322 M HA -0.209 4.272 4.480 0.002 0.000 0.264 322 M C 2.043 178.223 176.300 -0.199 0.000 1.063 322 M CA 1.506 56.595 55.300 -0.352 0.000 1.119 322 M CB -0.023 32.321 32.600 -0.426 0.000 1.377 322 M HN 0.259 nan 8.290 nan 0.000 0.415 323 Q N 0.014 119.716 119.800 -0.162 0.000 2.119 323 Q HA -0.125 4.216 4.340 0.002 0.000 0.201 323 Q C 1.916 177.859 176.000 -0.096 0.000 0.972 323 Q CA 1.241 56.980 55.803 -0.107 0.000 0.847 323 Q CB -0.068 28.621 28.738 -0.081 0.000 0.903 323 Q HN 0.541 nan 8.270 nan 0.000 0.433 324 I N -0.035 120.475 120.570 -0.100 0.000 2.163 324 I HA -0.291 3.880 4.170 0.002 0.000 0.243 324 I C 2.216 178.279 176.117 -0.089 0.000 1.085 324 I CA 0.973 62.225 61.300 -0.080 0.000 1.347 324 I CB -0.342 37.613 38.000 -0.074 0.000 1.044 324 I HN 0.045 nan 8.210 nan 0.000 0.408 325 V N 0.750 120.595 119.914 -0.114 0.000 2.255 325 V HA -0.296 3.825 4.120 0.002 0.000 0.247 325 V C 2.417 178.447 176.094 -0.106 0.000 1.051 325 V CA 1.990 64.220 62.300 -0.115 0.000 1.018 325 V CB -0.755 30.987 31.823 -0.135 0.000 0.641 325 V HN 0.370 nan 8.190 nan 0.000 0.445 326 R N 0.677 121.114 120.500 -0.105 0.000 2.280 326 R HA -0.055 4.286 4.340 0.002 0.000 0.207 326 R C 2.386 178.637 176.300 -0.081 0.000 1.043 326 R CA 1.046 57.090 56.100 -0.092 0.000 1.006 326 R CB -0.329 29.919 30.300 -0.086 0.000 0.885 326 R HN 0.723 nan 8.270 nan 0.000 0.467 327 S N -0.185 115.467 115.700 -0.079 0.000 2.447 327 S HA -0.021 4.450 4.470 0.002 0.000 0.233 327 S C 0.964 175.519 174.600 -0.075 0.000 1.006 327 S CA 0.528 58.683 58.200 -0.074 0.000 0.957 327 S CB 0.045 63.201 63.200 -0.074 0.000 0.773 327 S HN 0.118 nan 8.310 nan 0.000 0.507 328 M N 1.770 121.323 119.600 -0.078 0.000 2.367 328 M HA 0.281 4.762 4.480 0.002 0.000 0.339 328 M C 0.199 176.455 176.300 -0.073 0.000 1.177 328 M CA -0.381 54.875 55.300 -0.072 0.000 1.068 328 M CB 1.281 33.836 32.600 -0.075 0.000 1.602 328 M HN 0.225 nan 8.290 nan 0.000 0.457 329 Q N 0.752 120.520 119.800 -0.055 0.000 2.283 329 Q HA 0.061 4.402 4.340 0.002 0.000 0.301 329 Q C 0.974 176.925 176.000 -0.082 0.000 1.063 329 Q CA 1.541 57.313 55.803 -0.052 0.000 0.952 329 Q CB 0.358 29.086 28.738 -0.017 0.000 1.166 329 Q HN 1.008 nan 8.270 nan 0.000 0.381 330 G N 3.577 112.318 108.800 -0.098 0.000 2.267 330 G HA2 -0.237 3.724 3.960 0.002 0.000 0.257 330 G HA3 -0.237 3.724 3.960 0.002 0.000 0.257 330 G C 0.516 175.302 174.900 -0.191 0.000 0.998 330 G CA 0.526 45.533 45.100 -0.155 0.000 0.620 330 G HN 0.605 nan 8.290 nan 0.000 0.529 331 M N 0.257 119.765 119.600 -0.153 0.000 2.356 331 M HA 0.313 4.794 4.480 0.002 0.000 0.262 331 M C 1.547 177.776 176.300 -0.119 0.000 1.097 331 M CA 0.537 55.745 55.300 -0.153 0.000 0.991 331 M CB 0.191 32.708 32.600 -0.140 0.000 1.450 331 M HN 0.235 nan 8.290 nan 0.000 0.495 332 E N 1.892 122.031 120.200 -0.102 0.000 2.160 332 E HA -0.119 4.232 4.350 0.002 0.000 0.195 332 E C 1.061 177.616 176.600 -0.075 0.000 0.991 332 E CA 1.061 57.412 56.400 -0.081 0.000 0.810 332 E CB -0.098 29.561 29.700 -0.069 0.000 0.742 332 E HN 0.439 nan 8.360 nan 0.000 0.466 333 N N -0.261 118.390 118.700 -0.082 0.000 2.235 333 N HA 0.225 4.966 4.740 0.002 0.000 0.231 333 N C -0.640 174.826 175.510 -0.073 0.000 1.177 333 N CA 0.138 53.147 53.050 -0.068 0.000 0.874 333 N CB 0.891 39.342 38.487 -0.060 0.000 1.097 333 N HN 0.042 nan 8.380 nan 0.000 0.518 334 A N 1.125 123.889 122.820 -0.093 0.000 2.462 334 A HA 0.285 4.606 4.320 0.002 0.000 0.243 334 A C 0.275 177.821 177.584 -0.063 0.000 1.076 334 A CA 0.305 52.285 52.037 -0.094 0.000 0.773 334 A CB 0.492 19.419 19.000 -0.122 0.000 1.010 334 A HN 0.093 nan 8.150 nan 0.000 0.493 335 K N 1.662 122.038 120.400 -0.039 0.000 2.324 335 K HA 0.527 4.848 4.320 0.002 0.000 0.253 335 K C -1.055 175.556 176.600 0.018 0.000 0.932 335 K CA -0.282 56.004 56.287 -0.001 0.000 0.799 335 K CB 2.057 34.567 32.500 0.016 0.000 1.154 335 K HN 0.651 nan 8.250 nan 0.000 0.425 336 I N 2.850 123.456 120.570 0.059 0.000 2.441 336 I HA -0.010 4.161 4.170 0.002 0.000 0.287 336 I C 1.012 177.209 176.117 0.133 0.000 1.049 336 I CA -0.189 61.172 61.300 0.102 0.000 1.381 336 I CB 1.205 39.301 38.000 0.160 0.000 1.409 336 I HN 0.472 nan 8.210 nan 0.000 0.523 337 V N 5.803 125.775 119.914 0.096 0.000 2.788 337 V HA 0.150 4.271 4.120 0.002 0.000 0.241 337 V C 0.755 176.897 176.094 0.081 0.000 1.083 337 V CA 0.795 63.141 62.300 0.077 0.000 1.103 337 V CB -0.100 31.758 31.823 0.059 0.000 0.800 337 V HN 0.646 nan 8.190 nan 0.000 0.476 338 R N 1.445 122.003 120.500 0.096 0.000 2.476 338 R HA 0.381 4.722 4.340 0.002 0.000 0.305 338 R C -2.811 173.577 176.300 0.146 0.000 0.965 338 R CA -1.839 54.326 56.100 0.108 0.000 0.867 338 R CB 1.973 32.338 30.300 0.108 0.000 1.176 338 R HN 0.173 nan 8.270 nan 0.000 0.447 339 P HA 0.008 nan 4.420 nan 0.000 0.269 339 P C 0.131 177.550 177.300 0.199 0.000 1.215 339 P CA -0.077 63.184 63.100 0.269 0.000 0.780 339 P CB 0.782 32.645 31.700 0.272 0.000 0.898 340 G N 1.177 110.044 108.800 0.113 0.000 2.572 340 G HA2 0.505 4.466 3.960 0.002 0.000 0.261 340 G HA3 0.505 4.466 3.960 0.002 0.000 0.261 340 G C -0.991 173.967 174.900 0.095 0.000 1.197 340 G CA -0.314 44.767 45.100 -0.031 0.000 0.870 340 G HN 0.658 nan 8.290 nan 0.000 0.548 341 Y N -2.726 117.586 120.300 0.020 0.000 2.853 341 Y HA 0.761 5.312 4.550 0.001 0.000 0.326 341 Y C -0.327 175.581 175.900 0.014 0.000 1.384 341 Y CA -1.453 56.659 58.100 0.020 0.000 1.077 341 Y CB 0.903 39.376 38.460 0.022 0.000 1.395 341 Y HN 0.860 nan 8.280 nan 0.000 0.451 342 A N 1.066 124.049 122.820 0.272 0.000 2.365 342 A HA 0.845 5.166 4.320 0.002 0.000 0.318 342 A C -1.298 176.446 177.584 0.266 0.000 1.091 342 A CA -0.877 51.267 52.037 0.178 0.000 0.763 342 A CB 0.710 19.761 19.000 0.084 0.000 1.248 342 A HN 0.676 nan 8.150 nan 0.000 0.442 343 I N 0.448 121.143 120.570 0.209 0.000 2.648 343 I HA 0.749 4.920 4.170 0.002 0.000 0.304 343 I C 0.486 176.650 176.117 0.079 0.000 1.009 343 I CA -0.533 60.859 61.300 0.153 0.000 1.114 343 I CB 1.916 40.019 38.000 0.171 0.000 1.293 343 I HN 0.770 nan 8.210 nan 0.000 0.449 344 E N 2.735 122.962 120.200 0.045 0.000 2.248 344 E HA 0.815 5.166 4.350 0.002 0.000 0.267 344 E C -1.402 175.204 176.600 0.009 0.000 0.877 344 E CA -0.380 56.037 56.400 0.029 0.000 0.759 344 E CB 1.677 31.388 29.700 0.019 0.000 1.182 344 E HN 0.842 nan 8.360 nan 0.000 0.418 345 Y N -0.140 120.169 120.300 0.016 0.000 2.655 345 Y HA 0.719 5.270 4.550 0.002 0.000 0.336 345 Y C -1.213 174.697 175.900 0.016 0.000 1.154 345 Y CA -1.297 56.798 58.100 -0.008 0.000 1.055 345 Y CB 1.337 39.787 38.460 -0.016 0.000 1.295 345 Y HN 0.683 nan 8.280 nan 0.000 0.465 346 D N 0.669 121.044 120.400 -0.041 0.000 2.228 346 D HA 0.698 5.339 4.640 0.002 0.000 0.247 346 D C -0.567 175.736 176.300 0.005 0.000 0.995 346 D CA 0.245 54.187 54.000 -0.096 0.000 0.903 346 D CB 2.011 42.636 40.800 -0.291 0.000 1.205 346 D HN 0.722 nan 8.370 nan 0.000 0.459 347 F N -1.595 118.190 119.950 -0.276 0.000 2.849 347 F HA 0.711 5.239 4.527 0.002 0.000 0.341 347 F C -1.058 174.567 175.800 -0.291 0.000 1.185 347 F CA -1.215 56.652 58.000 -0.222 0.000 1.007 347 F CB 1.267 40.306 39.000 0.066 0.000 1.454 347 F HN 0.108 nan 8.300 nan 0.000 0.518 348 F N 0.366 120.272 119.950 -0.073 0.000 2.251 348 F HA -0.054 4.474 4.527 0.002 0.000 0.508 348 F C -0.402 175.648 175.800 0.417 0.000 1.260 348 F CA -0.969 57.194 58.000 0.272 0.000 1.666 348 F CB -2.295 36.949 39.000 0.407 0.000 2.571 348 F HN 0.711 nan 8.300 nan 0.000 0.713 349 D N 4.610 125.265 120.400 0.425 0.000 2.389 349 D HA 0.137 4.778 4.640 0.002 0.000 0.263 349 D C -1.269 175.214 176.300 0.305 0.000 1.255 349 D CA -1.008 53.205 54.000 0.355 0.000 0.914 349 D CB 1.219 42.135 40.800 0.194 0.000 1.116 349 D HN 0.134 nan 8.370 nan 0.000 0.502 350 P HA 0.024 nan 4.420 nan 0.000 0.249 350 P C 0.806 178.169 177.300 0.105 0.000 1.241 350 P CA 0.195 63.413 63.100 0.197 0.000 0.781 350 P CB 0.221 32.036 31.700 0.191 0.000 1.088 351 R N 0.095 120.657 120.500 0.103 0.000 2.189 351 R HA -0.025 4.316 4.340 0.002 0.000 0.218 351 R C 1.175 177.490 176.300 0.026 0.000 1.074 351 R CA 0.797 56.930 56.100 0.055 0.000 0.991 351 R CB -0.437 29.901 30.300 0.064 0.000 0.883 351 R HN 0.153 nan 8.270 nan 0.000 0.457 352 D N 0.502 120.938 120.400 0.061 0.000 2.332 352 D HA 0.038 4.679 4.640 0.002 0.000 0.244 352 D C -0.108 176.103 176.300 -0.149 0.000 1.136 352 D CA 0.743 54.764 54.000 0.035 0.000 0.884 352 D CB 0.135 41.079 40.800 0.240 0.000 0.906 352 D HN 0.179 nan 8.370 nan 0.000 0.520 353 L N 0.235 121.382 121.223 -0.126 0.000 2.354 353 L HA 0.337 4.678 4.340 0.002 0.000 0.264 353 L C 0.583 177.369 176.870 -0.140 0.000 1.008 353 L CA -1.031 53.706 54.840 -0.170 0.000 0.819 353 L CB 2.394 44.400 42.059 -0.089 0.000 1.339 353 L HN -0.376 nan 8.230 nan 0.000 0.420 354 K N 2.060 122.366 120.400 -0.158 0.000 2.138 354 K HA 0.204 4.525 4.320 0.002 0.000 0.251 354 K C -1.747 174.818 176.600 -0.057 0.000 1.015 354 K CA -1.495 54.726 56.287 -0.111 0.000 0.917 354 K CB 0.680 33.108 32.500 -0.120 0.000 1.021 354 K HN 0.318 nan 8.250 nan 0.000 0.485 355 P HA -0.093 nan 4.420 nan 0.000 0.239 355 P C 0.602 177.881 177.300 -0.035 0.000 1.184 355 P CA 1.065 64.137 63.100 -0.045 0.000 0.760 355 P CB -0.184 31.479 31.700 -0.061 0.000 0.884 356 T N -4.262 110.300 114.554 0.012 0.000 3.069 356 T HA 0.215 4.566 4.350 0.002 0.000 0.252 356 T C 1.053 175.876 174.700 0.206 0.000 1.053 356 T CA -0.276 61.881 62.100 0.095 0.000 0.964 356 T CB -0.630 68.337 68.868 0.165 0.000 1.005 356 T HN 0.002 nan 8.240 nan 0.000 0.532 357 L N -0.615 120.686 121.223 0.130 0.000 4.759 357 L HA -0.151 4.189 4.340 0.002 0.000 0.419 357 L C 0.338 177.289 176.870 0.134 0.000 1.093 357 L CA 0.522 55.467 54.840 0.176 0.000 1.037 357 L CB -1.820 40.388 42.059 0.249 0.000 2.095 357 L HN 0.514 nan 8.230 nan 0.000 0.739 358 E N 0.901 121.055 120.200 -0.077 0.000 2.313 358 E HA 0.315 4.666 4.350 0.002 0.000 0.272 358 E C 0.219 176.547 176.600 -0.452 0.000 1.038 358 E CA 0.024 56.095 56.400 -0.549 0.000 0.863 358 E CB 1.509 30.772 29.700 -0.729 0.000 1.060 358 E HN 0.123 nan 8.360 nan 0.000 0.402 359 S N 2.713 118.082 115.700 -0.552 0.000 2.531 359 S HA 0.060 4.531 4.470 0.002 0.000 0.279 359 S C 0.728 175.044 174.600 -0.473 0.000 1.305 359 S CA -0.082 57.792 58.200 -0.544 0.000 1.058 359 S CB 0.498 63.352 63.200 -0.576 0.000 0.899 359 S HN 0.472 nan 8.310 nan 0.000 0.493 360 K N 3.355 123.396 120.400 -0.599 0.000 2.555 360 K HA 0.049 4.370 4.320 0.002 0.000 0.193 360 K C 0.129 176.170 176.600 -0.932 0.000 1.032 360 K CA 0.946 56.762 56.287 -0.785 0.000 1.004 360 K CB 0.038 31.958 32.500 -0.967 0.000 0.804 360 K HN 0.692 nan 8.250 nan 0.000 0.496 361 F N -0.602 119.228 119.950 -0.200 0.000 2.581 361 F HA 0.273 4.801 4.527 0.002 0.000 0.278 361 F C 0.668 176.383 175.800 -0.142 0.000 1.000 361 F CA -0.563 57.345 58.000 -0.153 0.000 1.230 361 F CB 0.627 39.538 39.000 -0.148 0.000 1.008 361 F HN -0.219 nan 8.300 nan 0.000 0.695 362 I N 1.503 122.062 120.570 -0.019 0.000 2.355 362 I HA 0.268 4.439 4.170 0.002 0.000 0.288 362 I C -0.789 175.242 176.117 -0.143 0.000 0.999 362 I CA -0.655 60.610 61.300 -0.059 0.000 1.163 362 I CB 1.468 39.450 38.000 -0.029 0.000 1.316 362 I HN -0.019 nan 8.210 nan 0.000 0.454 363 Q N 3.776 123.504 119.800 -0.119 0.000 2.293 363 Q HA 0.478 4.819 4.340 0.002 0.000 0.251 363 Q C 1.080 177.008 176.000 -0.119 0.000 0.930 363 Q CA 0.405 56.116 55.803 -0.154 0.000 0.893 363 Q CB 1.330 30.006 28.738 -0.104 0.000 1.215 363 Q HN 0.951 nan 8.270 nan 0.000 0.425 364 G N 1.422 110.117 108.800 -0.175 0.000 2.199 364 G HA2 -0.266 3.695 3.960 0.002 0.000 0.254 364 G HA3 -0.266 3.695 3.960 0.002 0.000 0.254 364 G C -0.489 174.394 174.900 -0.028 0.000 0.982 364 G CA -0.007 45.073 45.100 -0.033 0.000 0.632 364 G HN 0.451 nan 8.290 nan 0.000 0.529 365 L N 1.295 122.394 121.223 -0.206 0.000 2.272 365 L HA 0.842 5.183 4.340 0.002 0.000 0.289 365 L C -0.617 176.109 176.870 -0.240 0.000 1.032 365 L CA -1.125 53.678 54.840 -0.061 0.000 0.810 365 L CB 0.483 42.542 42.059 0.000 0.000 1.205 365 L HN 0.024 nan 8.230 nan 0.000 0.422 366 F N 4.571 124.612 119.950 0.152 0.000 2.522 366 F HA 0.578 5.106 4.527 0.002 0.000 0.324 366 F C -0.525 175.542 175.800 0.445 0.000 1.077 366 F CA -0.433 57.675 58.000 0.181 0.000 0.944 366 F CB 1.541 40.610 39.000 0.116 0.000 1.175 366 F HN 0.176 nan 8.300 nan 0.000 0.468 367 F N 1.823 121.889 119.950 0.194 0.000 2.467 367 F HA 0.737 5.265 4.527 0.002 0.000 0.336 367 F C -0.092 175.805 175.800 0.161 0.000 1.123 367 F CA -1.627 56.464 58.000 0.151 0.000 0.964 367 F CB 1.415 40.485 39.000 0.116 0.000 1.136 367 F HN 0.496 nan 8.300 nan 0.000 0.447 368 A N 2.171 125.149 122.820 0.263 0.000 2.398 368 A HA 0.832 5.153 4.320 0.002 0.000 0.301 368 A C 0.167 177.837 177.584 0.144 0.000 1.041 368 A CA 0.036 52.187 52.037 0.190 0.000 0.711 368 A CB 1.270 20.363 19.000 0.156 0.000 1.240 368 A HN 1.525 nan 8.150 nan 0.000 0.420 369 G N 1.010 109.887 108.800 0.128 0.000 2.662 369 G HA2 -0.250 3.711 3.960 0.002 0.000 0.236 369 G HA3 -0.250 3.711 3.960 0.002 0.000 0.236 369 G C 1.101 176.047 174.900 0.077 0.000 1.212 369 G CA 0.955 46.116 45.100 0.103 0.000 0.968 369 G HN 1.252 nan 8.290 nan 0.000 0.576 370 Q N -0.359 119.483 119.800 0.069 0.000 2.096 370 Q HA -0.120 4.221 4.340 0.002 0.000 0.204 370 Q C 2.648 178.683 176.000 0.059 0.000 0.982 370 Q CA 2.616 58.439 55.803 0.034 0.000 0.850 370 Q CB -0.266 28.492 28.738 0.033 0.000 0.901 370 Q HN 0.743 nan 8.270 nan 0.000 0.422 371 I N 1.715 122.361 120.570 0.127 0.000 2.381 371 I HA -0.268 3.903 4.170 0.002 0.000 0.255 371 I C 0.725 177.051 176.117 0.348 0.000 1.140 371 I CA 1.405 62.844 61.300 0.231 0.000 1.404 371 I CB -0.238 37.836 38.000 0.123 0.000 1.075 371 I HN 0.278 nan 8.210 nan 0.000 0.433 372 N N 0.651 119.490 118.700 0.233 0.000 2.270 372 N HA 0.205 4.946 4.740 0.002 0.000 0.198 372 N C 1.232 176.699 175.510 -0.073 0.000 1.117 372 N CA 0.842 54.034 53.050 0.236 0.000 0.845 372 N CB 0.290 38.897 38.487 0.200 0.000 0.980 372 N HN 0.393 nan 8.380 nan 0.000 0.486 373 G N 1.015 109.606 108.800 -0.348 0.000 2.160 373 G HA2 -0.283 3.678 3.960 0.002 0.000 0.244 373 G HA3 -0.283 3.678 3.960 0.002 0.000 0.244 373 G C 0.229 174.826 174.900 -0.504 0.000 1.022 373 G CA 0.712 45.227 45.100 -0.975 0.000 0.741 373 G HN 0.477 nan 8.290 nan 0.000 0.508 374 T N -2.815 111.601 114.554 -0.231 0.000 2.928 374 T HA 0.691 5.042 4.350 0.002 0.000 0.284 374 T C 1.276 175.918 174.700 -0.098 0.000 1.008 374 T CA 0.648 62.665 62.100 -0.139 0.000 1.057 374 T CB 1.874 70.706 68.868 -0.061 0.000 1.018 374 T HN 0.700 nan 8.240 nan 0.000 0.493 375 T N -1.398 113.106 114.554 -0.084 0.000 2.964 375 T HA 0.359 4.710 4.350 0.002 0.000 0.249 375 T C 1.291 175.942 174.700 -0.082 0.000 1.000 375 T CA 0.066 62.129 62.100 -0.061 0.000 0.992 375 T CB -0.406 68.420 68.868 -0.070 0.000 1.087 375 T HN 0.956 nan 8.240 nan 0.000 0.489 376 G N 0.579 109.314 108.800 -0.108 0.000 2.491 376 G HA2 0.336 4.297 3.960 0.002 0.000 0.238 376 G HA3 0.336 4.297 3.960 0.002 0.000 0.238 376 G C 0.236 175.046 174.900 -0.149 0.000 1.277 376 G CA -0.355 44.618 45.100 -0.212 0.000 0.851 376 G HN 0.198 nan 8.290 nan 0.000 0.573 377 Y N 0.936 121.111 120.300 -0.209 0.000 2.200 377 Y HA -0.053 4.498 4.550 0.002 0.000 0.290 377 Y C 2.700 178.451 175.900 -0.248 0.000 1.137 377 Y CA 1.360 59.210 58.100 -0.416 0.000 1.163 377 Y CB -0.648 37.310 38.460 -0.837 0.000 0.988 377 Y HN 0.593 nan 8.280 nan 0.000 0.518 378 E N 0.478 120.645 120.200 -0.056 0.000 2.051 378 E HA -0.169 4.182 4.350 0.002 0.000 0.192 378 E C 1.993 178.605 176.600 0.021 0.000 0.991 378 E CA 1.477 57.858 56.400 -0.032 0.000 0.799 378 E CB -0.314 29.351 29.700 -0.058 0.000 0.748 378 E HN 0.375 nan 8.360 nan 0.000 0.449 379 E N 0.642 120.854 120.200 0.020 0.000 2.097 379 E HA -0.216 4.135 4.350 0.002 0.000 0.196 379 E C 1.929 178.565 176.600 0.060 0.000 1.000 379 E CA 1.519 57.943 56.400 0.041 0.000 0.804 379 E CB -0.421 29.291 29.700 0.020 0.000 0.740 379 E HN 0.325 nan 8.360 nan 0.000 0.454 380 A N 0.798 123.663 122.820 0.075 0.000 1.873 380 A HA -0.069 4.252 4.320 0.002 0.000 0.215 380 A C 2.379 180.037 177.584 0.123 0.000 1.186 380 A CA 1.917 54.023 52.037 0.115 0.000 0.616 380 A CB -0.946 18.160 19.000 0.177 0.000 0.823 380 A HN 0.295 nan 8.150 nan 0.000 0.442 381 A N 0.015 122.910 122.820 0.125 0.000 1.883 381 A HA 0.099 4.420 4.320 0.002 0.000 0.217 381 A C 2.545 180.184 177.584 0.092 0.000 1.186 381 A CA 2.428 54.533 52.037 0.114 0.000 0.624 381 A CB -1.217 17.840 19.000 0.095 0.000 0.822 381 A HN 1.127 nan 8.150 nan 0.000 0.444 382 A N -0.560 122.311 122.820 0.085 0.000 1.859 382 A HA -0.307 4.014 4.320 0.002 0.000 0.217 382 A C 2.123 179.755 177.584 0.081 0.000 1.198 382 A CA 2.016 54.105 52.037 0.087 0.000 0.629 382 A CB -0.887 18.166 19.000 0.090 0.000 0.830 382 A HN 0.663 nan 8.150 nan 0.000 0.446 383 Q N -0.917 118.931 119.800 0.080 0.000 2.135 383 Q HA -0.129 4.212 4.340 0.002 0.000 0.204 383 Q C 2.185 178.237 176.000 0.086 0.000 0.981 383 Q CA 1.258 57.111 55.803 0.084 0.000 0.856 383 Q CB -0.507 28.288 28.738 0.096 0.000 0.902 383 Q HN 0.719 nan 8.270 nan 0.000 0.425 384 G N 1.149 110.000 108.800 0.086 0.000 2.421 384 G HA2 -0.256 3.705 3.960 0.002 0.000 0.216 384 G HA3 -0.256 3.705 3.960 0.002 0.000 0.216 384 G C 1.383 176.314 174.900 0.052 0.000 1.171 384 G CA 0.553 45.697 45.100 0.073 0.000 0.775 384 G HN 0.276 nan 8.290 nan 0.000 0.543 385 L N -0.430 120.830 121.223 0.062 0.000 2.012 385 L HA -0.049 4.292 4.340 0.002 0.000 0.210 385 L C 2.682 179.585 176.870 0.055 0.000 1.073 385 L CA 1.255 56.131 54.840 0.060 0.000 0.748 385 L CB -0.195 41.914 42.059 0.084 0.000 0.891 385 L HN 0.257 nan 8.230 nan 0.000 0.431 386 L N -0.238 121.021 121.223 0.061 0.000 2.056 386 L HA -0.114 4.227 4.340 0.002 0.000 0.207 386 L C 2.559 179.423 176.870 -0.010 0.000 1.078 386 L CA 2.041 56.912 54.840 0.052 0.000 0.749 386 L CB -0.833 41.244 42.059 0.029 0.000 0.901 386 L HN 0.271 nan 8.230 nan 0.000 0.433 387 A N -0.831 121.983 122.820 -0.010 0.000 1.930 387 A HA -0.039 4.281 4.320 0.002 0.000 0.217 387 A C 2.301 179.709 177.584 -0.294 0.000 1.175 387 A CA 1.468 53.445 52.037 -0.101 0.000 0.627 387 A CB -1.427 17.619 19.000 0.076 0.000 0.815 387 A HN 0.514 nan 8.150 nan 0.000 0.443 388 G N -0.140 108.575 108.800 -0.142 0.000 2.394 388 G HA2 -0.051 3.910 3.960 0.002 0.000 0.215 388 G HA3 -0.051 3.910 3.960 0.002 0.000 0.215 388 G C 1.481 176.289 174.900 -0.153 0.000 1.165 388 G CA 1.071 46.088 45.100 -0.139 0.000 0.784 388 G HN 0.533 nan 8.290 nan 0.000 0.535 389 L N 1.193 122.358 121.223 -0.096 0.000 1.971 389 L HA -0.079 4.262 4.340 0.002 0.000 0.215 389 L C 2.152 178.951 176.870 -0.118 0.000 1.072 389 L CA 2.495 57.301 54.840 -0.057 0.000 0.758 389 L CB -1.063 41.023 42.059 0.044 0.000 0.889 389 L HN 0.294 nan 8.230 nan 0.000 0.433 390 N N -0.758 117.819 118.700 -0.206 0.000 2.396 390 N HA -0.064 4.677 4.740 0.002 0.000 0.180 390 N C 1.732 176.916 175.510 -0.543 0.000 1.028 390 N CA 0.720 53.619 53.050 -0.251 0.000 0.893 390 N CB -0.171 38.246 38.487 -0.116 0.000 0.967 390 N HN 0.569 nan 8.380 nan 0.000 0.440 391 A N 1.164 123.460 122.820 -0.873 0.000 1.897 391 A HA 0.110 4.431 4.320 0.002 0.000 0.215 391 A C 2.324 179.812 177.584 -0.160 0.000 1.181 391 A CA 1.324 52.997 52.037 -0.607 0.000 0.620 391 A CB -0.582 18.113 19.000 -0.508 0.000 0.821 391 A HN 0.302 nan 8.150 nan 0.000 0.443 392 A N -0.063 122.675 122.820 -0.137 0.000 1.898 392 A HA -0.135 4.186 4.320 0.002 0.000 0.216 392 A C 2.242 179.813 177.584 -0.022 0.000 1.181 392 A CA 1.440 53.447 52.037 -0.050 0.000 0.620 392 A CB -0.464 18.508 19.000 -0.047 0.000 0.819 392 A HN 0.522 nan 8.150 nan 0.000 0.442 393 R N -0.971 119.512 120.500 -0.028 0.000 2.080 393 R HA -0.130 4.211 4.340 0.002 0.000 0.236 393 R C 2.224 178.550 176.300 0.043 0.000 1.137 393 R CA 1.656 57.762 56.100 0.009 0.000 0.943 393 R CB -0.673 29.642 30.300 0.026 0.000 0.846 393 R HN 0.564 nan 8.270 nan 0.000 0.431 394 L N 1.166 122.438 121.223 0.082 0.000 2.187 394 L HA -0.172 4.169 4.340 0.002 0.000 0.213 394 L C 2.306 179.233 176.870 0.095 0.000 1.100 394 L CA 1.757 56.675 54.840 0.130 0.000 0.765 394 L CB -0.215 42.005 42.059 0.269 0.000 0.904 394 L HN 0.224 nan 8.230 nan 0.000 0.437 395 S N -0.892 114.852 115.700 0.073 0.000 2.489 395 S HA 0.076 4.547 4.470 0.002 0.000 0.228 395 S C 1.531 176.156 174.600 0.041 0.000 0.995 395 S CA 0.377 58.614 58.200 0.062 0.000 0.934 395 S CB -0.143 63.093 63.200 0.060 0.000 0.771 395 S HN 0.429 nan 8.310 nan 0.000 0.522 396 A N 1.036 123.875 122.820 0.032 0.000 2.500 396 A HA 0.371 4.692 4.320 0.002 0.000 0.267 396 A C 0.211 177.807 177.584 0.020 0.000 1.290 396 A CA 0.033 52.081 52.037 0.019 0.000 0.928 396 A CB -0.220 18.784 19.000 0.008 0.000 1.066 396 A HN 0.372 nan 8.150 nan 0.000 0.516 397 D N -0.052 120.367 120.400 0.031 0.000 2.772 397 D HA -0.143 4.498 4.640 0.002 0.000 0.233 397 D C -0.108 176.209 176.300 0.028 0.000 1.143 397 D CA 1.372 55.390 54.000 0.030 0.000 0.700 397 D CB -1.156 39.656 40.800 0.020 0.000 1.076 397 D HN 0.647 nan 8.370 nan 0.000 0.430 398 K N 0.237 120.658 120.400 0.035 0.000 2.221 398 K HA 0.372 4.693 4.320 0.002 0.000 0.243 398 K C 0.414 177.046 176.600 0.054 0.000 0.968 398 K CA -0.860 55.447 56.287 0.033 0.000 0.846 398 K CB 1.640 34.152 32.500 0.020 0.000 1.141 398 K HN -0.154 nan 8.250 nan 0.000 0.434 399 E N 1.143 121.375 120.200 0.054 0.000 2.289 399 E HA 0.103 4.454 4.350 0.002 0.000 0.278 399 E C 0.237 176.901 176.600 0.106 0.000 1.032 399 E CA -0.172 56.272 56.400 0.074 0.000 0.854 399 E CB 1.036 30.773 29.700 0.061 0.000 1.046 399 E HN 0.756 nan 8.360 nan 0.000 0.409 400 G N 2.122 111.003 108.800 0.135 0.000 2.559 400 G HA2 -0.023 3.938 3.960 0.002 0.000 0.235 400 G HA3 -0.023 3.938 3.960 0.002 0.000 0.235 400 G C -0.763 174.271 174.900 0.223 0.000 1.266 400 G CA -0.375 44.831 45.100 0.177 0.000 0.847 400 G HN 0.495 nan 8.290 nan 0.000 0.583 401 W N 1.583 122.898 121.300 0.025 0.000 2.365 401 W HA 0.608 5.269 4.660 0.002 0.000 0.316 401 W C -0.188 176.348 176.519 0.029 0.000 1.164 401 W CA -1.346 56.009 57.345 0.016 0.000 1.204 401 W CB 1.319 30.779 29.460 -0.000 0.000 1.213 401 W HN 0.665 nan 8.180 nan 0.000 0.539 402 A N 8.501 131.054 122.820 -0.444 0.000 2.545 402 A HA 0.486 4.807 4.320 0.002 0.000 0.300 402 A C -2.497 174.624 177.584 -0.773 0.000 1.252 402 A CA -1.323 50.400 52.037 -0.524 0.000 0.753 402 A CB 0.262 19.144 19.000 -0.196 0.000 1.144 402 A HN 0.432 nan 8.150 nan 0.000 0.457 403 P HA 0.340 nan 4.420 nan 0.000 0.268 403 P C 0.189 177.302 177.300 -0.311 0.000 1.205 403 P CA 0.158 62.748 63.100 -0.851 0.000 0.771 403 P CB 0.994 32.153 31.700 -0.902 0.000 0.858 404 A N 3.539 126.291 122.820 -0.112 0.000 2.351 404 A HA 0.162 4.483 4.320 0.002 0.000 0.257 404 A C 1.544 179.092 177.584 -0.060 0.000 1.087 404 A CA -0.464 51.539 52.037 -0.057 0.000 0.798 404 A CB 0.117 19.119 19.000 0.004 0.000 1.033 404 A HN 0.504 nan 8.150 nan 0.000 0.488 405 R N 0.847 121.310 120.500 -0.062 0.000 2.159 405 R HA -0.139 4.202 4.340 0.002 0.000 0.237 405 R C 1.915 178.161 176.300 -0.090 0.000 1.131 405 R CA 1.746 57.802 56.100 -0.074 0.000 0.982 405 R CB -0.218 30.043 30.300 -0.065 0.000 0.868 405 R HN 0.858 nan 8.270 nan 0.000 0.453 406 S N -0.618 115.047 115.700 -0.058 0.000 2.528 406 S HA -0.034 4.437 4.470 0.002 0.000 0.219 406 S C 1.771 176.353 174.600 -0.030 0.000 0.985 406 S CA 0.137 58.305 58.200 -0.054 0.000 0.914 406 S CB 0.388 63.572 63.200 -0.026 0.000 0.776 406 S HN 0.280 nan 8.310 nan 0.000 0.526 407 Q N 0.869 120.666 119.800 -0.005 0.000 2.200 407 Q HA 0.501 4.842 4.340 0.002 0.000 0.197 407 Q C 0.348 176.378 176.000 0.049 0.000 0.953 407 Q CA 0.864 56.696 55.803 0.049 0.000 0.851 407 Q CB 0.507 29.311 28.738 0.110 0.000 0.938 407 Q HN 0.683 nan 8.270 nan 0.000 0.488 408 A N -1.528 121.301 122.820 0.015 0.000 2.589 408 A HA 0.321 4.642 4.320 0.002 0.000 0.296 408 A C -1.048 176.550 177.584 0.023 0.000 1.062 408 A CA -0.659 51.413 52.037 0.059 0.000 0.686 408 A CB 0.003 19.085 19.000 0.136 0.000 1.282 408 A HN 0.318 nan 8.150 nan 0.000 0.404 409 Y N 0.879 121.251 120.300 0.121 0.000 2.384 409 Y HA -0.199 4.352 4.550 0.002 0.000 0.289 409 Y C 2.110 178.060 175.900 0.083 0.000 1.152 409 Y CA 2.007 60.176 58.100 0.115 0.000 1.258 409 Y CB 0.092 38.667 38.460 0.191 0.000 0.979 409 Y HN 0.673 nan 8.280 nan 0.000 0.549 410 L N -0.117 121.236 121.223 0.217 0.000 2.141 410 L HA -0.045 4.296 4.340 0.002 0.000 0.209 410 L C 2.295 179.174 176.870 0.015 0.000 1.094 410 L CA 1.970 56.876 54.840 0.110 0.000 0.763 410 L CB -1.225 40.890 42.059 0.094 0.000 0.908 410 L HN 0.160 nan 8.230 nan 0.000 0.437 411 G N -0.995 107.792 108.800 -0.021 0.000 2.421 411 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 411 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 411 G C 1.539 176.414 174.900 -0.042 0.000 1.171 411 G CA 1.099 46.149 45.100 -0.082 0.000 0.775 411 G HN 0.314 nan 8.290 nan 0.000 0.543 412 V N 1.012 120.922 119.914 -0.007 0.000 2.287 412 V HA -0.185 3.936 4.120 0.002 0.000 0.248 412 V C 2.696 178.815 176.094 0.042 0.000 1.053 412 V CA 1.822 64.132 62.300 0.017 0.000 1.027 412 V CB -0.645 31.209 31.823 0.050 0.000 0.646 412 V HN 0.378 nan 8.190 nan 0.000 0.447 413 L N 0.157 121.424 121.223 0.074 0.000 1.994 413 L HA -0.113 4.228 4.340 0.002 0.000 0.208 413 L C 2.357 179.243 176.870 0.026 0.000 1.071 413 L CA 2.014 56.889 54.840 0.058 0.000 0.745 413 L CB -0.597 41.509 42.059 0.079 0.000 0.892 413 L HN 0.117 nan 8.230 nan 0.000 0.431 414 V N 0.098 120.018 119.914 0.010 0.000 2.407 414 V HA -0.281 3.840 4.120 0.002 0.000 0.248 414 V C 2.348 178.434 176.094 -0.013 0.000 1.055 414 V CA 1.875 64.172 62.300 -0.005 0.000 1.049 414 V CB -0.890 30.910 31.823 -0.038 0.000 0.662 414 V HN 0.585 nan 8.190 nan 0.000 0.455 415 D N 0.438 120.823 120.400 -0.025 0.000 2.087 415 D HA -0.214 4.427 4.640 0.002 0.000 0.192 415 D C 1.804 178.099 176.300 -0.009 0.000 0.993 415 D CA 1.691 55.675 54.000 -0.026 0.000 0.828 415 D CB -0.204 40.576 40.800 -0.033 0.000 0.968 415 D HN 0.381 nan 8.370 nan 0.000 0.448 416 D N -0.312 120.088 120.400 -0.000 0.000 2.133 416 D HA -0.152 4.489 4.640 0.002 0.000 0.195 416 D C 2.273 178.583 176.300 0.015 0.000 0.997 416 D CA 0.579 54.582 54.000 0.006 0.000 0.840 416 D CB -0.368 40.436 40.800 0.006 0.000 0.947 416 D HN 0.320 nan 8.370 nan 0.000 0.452 417 L N 0.400 121.636 121.223 0.021 0.000 2.017 417 L HA -0.192 4.149 4.340 0.002 0.000 0.208 417 L C 2.606 179.504 176.870 0.047 0.000 1.073 417 L CA 1.250 56.114 54.840 0.040 0.000 0.745 417 L CB -0.361 41.728 42.059 0.049 0.000 0.894 417 L HN 0.232 nan 8.230 nan 0.000 0.432 418 C N -3.303 116.012 119.300 0.025 0.000 2.512 418 C HA 0.071 4.532 4.460 0.002 0.000 0.276 418 C C 2.583 177.579 174.990 0.009 0.000 1.368 418 C CA 0.005 59.032 59.018 0.014 0.000 1.755 418 C CB -0.913 26.821 27.740 -0.010 0.000 2.008 418 C HN 0.400 nan 8.230 nan 0.000 0.511 419 T N 2.567 117.125 114.554 0.006 0.000 2.671 419 T HA 0.059 4.410 4.350 0.002 0.000 0.250 419 T C 1.682 176.392 174.700 0.017 0.000 1.068 419 T CA 1.155 63.258 62.100 0.005 0.000 1.177 419 T CB -0.376 68.491 68.868 -0.002 0.000 0.876 419 T HN 0.412 nan 8.240 nan 0.000 0.405 420 L N 0.517 121.751 121.223 0.019 0.000 2.395 420 L HA 0.245 4.586 4.340 0.002 0.000 0.218 420 L C 2.155 179.052 176.870 0.044 0.000 1.130 420 L CA 0.629 55.484 54.840 0.025 0.000 0.826 420 L CB -0.554 41.514 42.059 0.016 0.000 0.941 420 L HN 0.677 nan 8.230 nan 0.000 0.451 421 G N -0.230 108.604 108.800 0.056 0.000 2.199 421 G HA2 -0.288 3.673 3.960 0.002 0.000 0.254 421 G HA3 -0.288 3.673 3.960 0.002 0.000 0.254 421 G C 0.405 175.363 174.900 0.097 0.000 0.982 421 G CA 0.368 45.524 45.100 0.094 0.000 0.632 421 G HN 0.364 nan 8.290 nan 0.000 0.529 422 T N -0.529 114.056 114.554 0.052 0.000 2.932 422 T HA 0.513 4.864 4.350 0.002 0.000 0.318 422 T C -0.188 174.504 174.700 -0.012 0.000 1.265 422 T CA 0.231 62.343 62.100 0.020 0.000 1.036 422 T CB 1.440 70.324 68.868 0.026 0.000 1.209 422 T HN 0.580 nan 8.240 nan 0.000 0.484 423 K N 2.469 122.841 120.400 -0.047 0.000 2.440 423 K HA 0.074 4.395 4.320 0.002 0.000 0.270 423 K C 0.185 176.734 176.600 -0.086 0.000 0.980 423 K CA -0.107 56.138 56.287 -0.071 0.000 0.953 423 K CB 0.441 32.869 32.500 -0.119 0.000 0.925 423 K HN 0.728 nan 8.250 nan 0.000 0.497 424 E N 5.386 125.544 120.200 -0.071 0.000 2.265 424 E HA 0.108 4.459 4.350 0.002 0.000 0.272 424 E C -1.969 174.539 176.600 -0.154 0.000 1.067 424 E CA -1.962 54.400 56.400 -0.063 0.000 0.900 424 E CB 0.570 30.271 29.700 0.002 0.000 1.017 424 E HN 0.374 nan 8.360 nan 0.000 0.431 425 P HA -0.121 nan 4.420 nan 0.000 0.269 425 P C -0.162 177.040 177.300 -0.164 0.000 1.217 425 P CA 0.271 63.229 63.100 -0.238 0.000 0.783 425 P CB 0.382 32.020 31.700 -0.103 0.000 0.898 426 Y N 0.568 120.874 120.300 0.011 0.000 2.373 426 Y HA -0.107 4.444 4.550 0.002 0.000 0.293 426 Y C 2.994 178.928 175.900 0.056 0.000 1.129 426 Y CA 1.753 59.860 58.100 0.012 0.000 1.226 426 Y CB -1.689 36.724 38.460 -0.077 0.000 1.000 426 Y HN 0.335 nan 8.280 nan 0.000 0.549 427 R N 0.384 120.980 120.500 0.160 0.000 2.127 427 R HA -0.145 4.196 4.340 0.002 0.000 0.238 427 R C 1.996 178.363 176.300 0.112 0.000 1.134 427 R CA 1.961 58.130 56.100 0.114 0.000 0.975 427 R CB -1.374 28.968 30.300 0.069 0.000 0.865 427 R HN 0.519 nan 8.270 nan 0.000 0.447 428 M N -1.228 118.436 119.600 0.107 0.000 2.514 428 M HA 0.234 4.715 4.480 0.002 0.000 0.258 428 M C 1.917 178.283 176.300 0.110 0.000 1.119 428 M CA 0.695 56.043 55.300 0.081 0.000 1.111 428 M CB 0.079 32.706 32.600 0.044 0.000 1.390 428 M HN 0.489 nan 8.290 nan 0.000 0.475 429 F N 0.393 120.364 119.950 0.035 0.000 2.069 429 F HA -0.271 4.257 4.527 0.002 0.000 0.298 429 F C 2.011 177.824 175.800 0.021 0.000 1.113 429 F CA 2.188 60.206 58.000 0.031 0.000 1.214 429 F CB -0.416 38.598 39.000 0.023 0.000 0.978 429 F HN 0.027 nan 8.300 nan 0.000 0.474 430 T N -0.527 114.175 114.554 0.247 0.000 2.777 430 T HA -0.174 4.177 4.350 0.002 0.000 0.266 430 T C 2.109 176.811 174.700 0.004 0.000 1.040 430 T CA 1.612 63.795 62.100 0.138 0.000 1.141 430 T CB -0.632 68.335 68.868 0.165 0.000 0.868 430 T HN 0.455 nan 8.240 nan 0.000 0.444 431 S N 0.921 116.627 115.700 0.010 0.000 2.522 431 S HA 0.081 4.552 4.470 0.002 0.000 0.227 431 S C 1.874 176.445 174.600 -0.049 0.000 0.986 431 S CA 0.292 58.485 58.200 -0.012 0.000 0.929 431 S CB -0.120 63.084 63.200 0.006 0.000 0.769 431 S HN 0.321 nan 8.310 nan 0.000 0.529 432 R N 0.691 121.135 120.500 -0.094 0.000 2.254 432 R HA 0.474 4.815 4.340 0.002 0.000 0.193 432 R C 2.376 178.566 176.300 -0.183 0.000 0.929 432 R CA 0.703 56.730 56.100 -0.122 0.000 1.038 432 R CB -0.513 29.723 30.300 -0.107 0.000 1.009 432 R HN 0.449 nan 8.270 nan 0.000 0.512 433 A N 1.285 123.938 122.820 -0.278 0.000 2.076 433 A HA -0.215 4.106 4.320 0.002 0.000 0.220 433 A C 2.181 179.682 177.584 -0.138 0.000 1.160 433 A CA 2.051 53.920 52.037 -0.280 0.000 0.653 433 A CB -0.697 18.099 19.000 -0.340 0.000 0.801 433 A HN 0.483 nan 8.150 nan 0.000 0.455 434 E N -1.953 118.184 120.200 -0.106 0.000 2.107 434 E HA -0.110 4.241 4.350 0.002 0.000 0.191 434 E C 2.092 178.646 176.600 -0.077 0.000 0.982 434 E CA 1.487 57.840 56.400 -0.078 0.000 0.809 434 E CB -1.398 28.269 29.700 -0.056 0.000 0.756 434 E HN 1.330 nan 8.360 nan 0.000 0.459 435 Y N 0.508 120.760 120.300 -0.080 0.000 2.529 435 Y HA 0.460 5.011 4.550 0.002 0.000 0.290 435 Y C 2.188 178.036 175.900 -0.086 0.000 1.177 435 Y CA 0.782 58.839 58.100 -0.072 0.000 1.305 435 Y CB -0.385 38.036 38.460 -0.065 0.000 1.047 435 Y HN 0.323 nan 8.280 nan 0.000 0.522 436 R N -1.711 118.727 120.500 -0.103 0.000 2.261 436 R HA 0.598 4.939 4.340 0.002 0.000 0.116 436 R C 1.138 177.397 176.300 -0.069 0.000 1.533 436 R CA 0.269 56.305 56.100 -0.106 0.000 1.423 436 R CB -0.233 29.972 30.300 -0.158 0.000 1.225 436 R HN 0.721 nan 8.270 nan 0.000 0.476 437 L N -1.632 119.570 121.223 -0.035 0.000 2.794 437 L HA -0.226 4.115 4.340 0.002 0.000 0.442 437 L C 0.966 177.849 176.870 0.022 0.000 0.710 437 L CA 1.981 56.809 54.840 -0.019 0.000 2.990 437 L CB -1.276 40.726 42.059 -0.095 0.000 0.803 437 L HN 0.583 nan 8.230 nan 0.000 0.711 438 M N 0.408 120.014 119.600 0.010 0.000 2.254 438 M HA 0.212 4.693 4.480 0.002 0.000 0.265 438 M C 0.878 177.217 176.300 0.064 0.000 1.066 438 M CA 1.780 57.100 55.300 0.034 0.000 1.123 438 M CB -0.206 32.400 32.600 0.009 0.000 1.388 438 M HN 0.302 nan 8.290 nan 0.000 0.425 439 L N 2.129 123.379 121.223 0.046 0.000 2.648 439 L HA 0.256 4.597 4.340 0.002 0.000 0.238 439 L C -0.167 176.944 176.870 0.402 0.000 1.316 439 L CA -0.310 54.598 54.840 0.114 0.000 1.241 439 L CB -0.843 41.065 42.059 -0.253 0.000 1.499 439 L HN 0.163 nan 8.230 nan 0.000 0.411 440 R N 0.003 120.690 120.500 0.311 0.000 2.528 440 R HA 0.188 4.529 4.340 0.002 0.000 0.271 440 R C 0.873 177.318 176.300 0.242 0.000 1.056 440 R CA -0.651 55.638 56.100 0.314 0.000 1.117 440 R CB 1.396 31.816 30.300 0.201 0.000 1.085 440 R HN 0.253 nan 8.270 nan 0.000 0.530 441 E N 1.364 121.562 120.200 -0.003 0.000 2.070 441 E HA -0.260 4.091 4.350 0.002 0.000 0.197 441 E C 1.019 177.721 176.600 0.171 0.000 1.004 441 E CA 2.287 58.648 56.400 -0.065 0.000 0.805 441 E CB -0.032 29.501 29.700 -0.278 0.000 0.744 441 E HN 0.682 nan 8.360 nan 0.000 0.451 442 D N 0.238 120.732 120.400 0.157 0.000 2.348 442 D HA -0.142 4.499 4.640 0.002 0.000 0.216 442 D C 1.054 177.561 176.300 0.344 0.000 0.970 442 D CA 0.761 54.910 54.000 0.247 0.000 0.889 442 D CB -0.124 40.760 40.800 0.139 0.000 0.912 442 D HN 0.097 nan 8.370 nan 0.000 0.524 443 N N 0.004 118.865 118.700 0.269 0.000 2.351 443 N HA 0.241 4.982 4.740 0.002 0.000 0.254 443 N C 1.020 176.621 175.510 0.152 0.000 1.241 443 N CA -0.001 53.152 53.050 0.172 0.000 0.883 443 N CB 0.198 38.765 38.487 0.132 0.000 1.202 443 N HN 0.163 nan 8.380 nan 0.000 0.512 444 A N 1.060 124.037 122.820 0.262 0.000 1.969 444 A HA -0.178 4.143 4.320 0.002 0.000 0.218 444 A C 1.763 179.349 177.584 0.004 0.000 1.169 444 A CA 1.709 53.885 52.037 0.231 0.000 0.635 444 A CB -0.388 18.882 19.000 0.451 0.000 0.810 444 A HN 0.524 nan 8.150 nan 0.000 0.445 445 D N 0.658 120.831 120.400 -0.378 0.000 2.117 445 D HA -0.147 4.494 4.640 0.002 0.000 0.198 445 D C 1.722 177.980 176.300 -0.070 0.000 0.982 445 D CA 1.130 54.888 54.000 -0.403 0.000 0.828 445 D CB -0.861 39.501 40.800 -0.730 0.000 0.967 445 D HN 0.464 nan 8.370 nan 0.000 0.464 446 L N -0.414 120.867 121.223 0.096 0.000 2.275 446 L HA 0.033 4.374 4.340 0.002 0.000 0.215 446 L C 2.538 179.485 176.870 0.127 0.000 1.119 446 L CA 0.837 55.808 54.840 0.219 0.000 0.790 446 L CB -0.241 41.899 42.059 0.134 0.000 0.919 446 L HN -0.021 nan 8.230 nan 0.000 0.443 447 R N -0.602 119.945 120.500 0.079 0.000 2.254 447 R HA 0.150 4.491 4.340 0.002 0.000 0.195 447 R C 1.498 177.834 176.300 0.059 0.000 0.957 447 R CA 0.543 56.692 56.100 0.082 0.000 1.024 447 R CB 0.323 30.685 30.300 0.103 0.000 0.952 447 R HN 0.328 nan 8.270 nan 0.000 0.484 448 L N -1.686 119.536 121.223 -0.001 0.000 2.953 448 L HA 0.165 4.506 4.340 0.002 0.000 0.258 448 L C 1.500 178.279 176.870 -0.152 0.000 1.100 448 L CA 0.194 55.025 54.840 -0.015 0.000 0.971 448 L CB 0.388 42.497 42.059 0.084 0.000 1.474 448 L HN -0.059 nan 8.230 nan 0.000 0.540 449 T N 0.265 114.630 114.554 -0.315 0.000 2.833 449 T HA -0.154 4.197 4.350 0.002 0.000 0.269 449 T C 1.562 176.029 174.700 -0.389 0.000 1.054 449 T CA 1.581 63.407 62.100 -0.457 0.000 1.135 449 T CB -0.019 68.335 68.868 -0.856 0.000 0.869 449 T HN 0.333 nan 8.240 nan 0.000 0.466 450 E N 0.782 120.786 120.200 -0.327 0.000 2.028 450 E HA -0.038 4.313 4.350 0.002 0.000 0.191 450 E C 2.227 178.700 176.600 -0.211 0.000 0.988 450 E CA 1.038 57.390 56.400 -0.080 0.000 0.799 450 E CB -0.262 29.496 29.700 0.098 0.000 0.755 450 E HN 0.487 nan 8.360 nan 0.000 0.447 451 I N 1.054 121.491 120.570 -0.222 0.000 2.264 451 I HA -0.207 3.964 4.170 0.002 0.000 0.248 451 I C 2.565 178.435 176.117 -0.412 0.000 1.111 451 I CA 1.252 62.347 61.300 -0.341 0.000 1.382 451 I CB -0.980 36.760 38.000 -0.432 0.000 1.060 451 I HN 0.157 nan 8.210 nan 0.000 0.418 452 G N 1.130 109.721 108.800 -0.348 0.000 2.440 452 G HA2 -0.313 3.648 3.960 0.002 0.000 0.218 452 G HA3 -0.313 3.648 3.960 0.002 0.000 0.218 452 G C 1.774 176.461 174.900 -0.355 0.000 1.154 452 G CA 0.895 45.813 45.100 -0.304 0.000 0.767 452 G HN 0.211 nan 8.290 nan 0.000 0.552 453 R N 0.863 121.066 120.500 -0.494 0.000 2.103 453 R HA -0.074 4.267 4.340 0.002 0.000 0.242 453 R C 2.507 178.495 176.300 -0.521 0.000 1.142 453 R CA 1.656 57.325 56.100 -0.719 0.000 0.960 453 R CB -0.349 29.043 30.300 -1.514 0.000 0.858 453 R HN 0.339 nan 8.270 nan 0.000 0.439 454 E N 0.089 120.038 120.200 -0.419 0.000 2.150 454 E HA -0.123 4.228 4.350 0.002 0.000 0.193 454 E C 2.018 178.455 176.600 -0.272 0.000 0.985 454 E CA 0.881 57.098 56.400 -0.305 0.000 0.814 454 E CB -0.177 29.371 29.700 -0.254 0.000 0.752 454 E HN 0.400 nan 8.360 nan 0.000 0.466 455 L N -0.327 120.713 121.223 -0.306 0.000 2.395 455 L HA 0.045 4.386 4.340 0.002 0.000 0.218 455 L C 1.416 178.175 176.870 -0.184 0.000 1.130 455 L CA 0.707 55.395 54.840 -0.254 0.000 0.826 455 L CB -0.160 41.713 42.059 -0.310 0.000 0.941 455 L HN 0.296 nan 8.230 nan 0.000 0.451 456 G N -0.532 108.146 108.800 -0.203 0.000 2.144 456 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 456 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 456 G C 0.627 175.447 174.900 -0.134 0.000 0.988 456 G CA 0.162 45.167 45.100 -0.159 0.000 0.659 456 G HN 0.282 nan 8.290 nan 0.000 0.522 457 L N -0.258 120.877 121.223 -0.148 0.000 2.463 457 L HA 0.337 4.678 4.340 0.002 0.000 0.219 457 L C 1.112 177.927 176.870 -0.092 0.000 1.088 457 L CA 0.160 54.941 54.840 -0.098 0.000 0.849 457 L CB 0.474 42.485 42.059 -0.080 0.000 1.012 457 L HN 0.132 nan 8.230 nan 0.000 0.468 458 V N 1.185 121.011 119.914 -0.148 0.000 2.481 458 V HA 0.161 4.282 4.120 0.002 0.000 0.286 458 V C -0.328 175.713 176.094 -0.088 0.000 1.042 458 V CA -0.846 61.388 62.300 -0.110 0.000 0.928 458 V CB 1.626 33.352 31.823 -0.162 0.000 0.986 458 V HN 0.223 nan 8.190 nan 0.000 0.462 459 D N 2.989 123.388 120.400 -0.001 0.000 2.437 459 D HA 0.323 4.964 4.640 0.002 0.000 0.259 459 D C 0.921 177.280 176.300 0.098 0.000 1.118 459 D CA 0.165 54.179 54.000 0.023 0.000 1.017 459 D CB 0.930 41.749 40.800 0.032 0.000 1.120 459 D HN 0.442 nan 8.370 nan 0.000 0.541 460 D N -0.600 119.860 120.400 0.099 0.000 2.097 460 D HA -0.206 4.435 4.640 0.002 0.000 0.195 460 D C 1.540 177.947 176.300 0.179 0.000 0.989 460 D CA 1.768 55.864 54.000 0.160 0.000 0.827 460 D CB -0.742 40.122 40.800 0.106 0.000 0.966 460 D HN 0.690 nan 8.370 nan 0.000 0.456 461 E N -0.282 119.993 120.200 0.125 0.000 2.085 461 E HA -0.261 4.090 4.350 0.002 0.000 0.194 461 E C 2.397 179.079 176.600 0.137 0.000 0.994 461 E CA 1.231 57.696 56.400 0.108 0.000 0.801 461 E CB -0.076 29.673 29.700 0.082 0.000 0.743 461 E HN 0.517 nan 8.360 nan 0.000 0.453 462 R N -0.173 120.428 120.500 0.169 0.000 2.075 462 R HA -0.110 4.231 4.340 0.002 0.000 0.226 462 R C 2.340 178.822 176.300 0.304 0.000 1.114 462 R CA 1.058 57.281 56.100 0.204 0.000 0.972 462 R CB -0.519 29.886 30.300 0.175 0.000 0.869 462 R HN 0.418 nan 8.270 nan 0.000 0.437 463 W N 1.103 122.443 121.300 0.066 0.000 2.338 463 W HA -0.250 4.410 4.660 0.001 0.000 0.304 463 W C 1.775 178.368 176.519 0.122 0.000 1.212 463 W CA 1.418 58.816 57.345 0.088 0.000 1.264 463 W CB -0.079 29.404 29.460 0.038 0.000 1.142 463 W HN 0.292 nan 8.180 nan 0.000 0.512 464 A N 0.698 123.584 122.820 0.111 0.000 1.873 464 A HA -0.247 4.074 4.320 0.002 0.000 0.215 464 A C 1.817 179.377 177.584 -0.040 0.000 1.186 464 A CA 2.058 54.080 52.037 -0.025 0.000 0.616 464 A CB -0.922 18.097 19.000 0.031 0.000 0.823 464 A HN 0.318 nan 8.150 nan 0.000 0.442 465 R N -0.977 119.546 120.500 0.038 0.000 2.066 465 R HA -0.097 4.244 4.340 0.002 0.000 0.232 465 R C 1.807 178.111 176.300 0.007 0.000 1.131 465 R CA 1.907 58.025 56.100 0.029 0.000 0.955 465 R CB -0.984 29.363 30.300 0.078 0.000 0.851 465 R HN 0.440 nan 8.270 nan 0.000 0.432 466 F N 1.392 121.295 119.950 -0.077 0.000 2.091 466 F HA -0.216 4.312 4.527 0.002 0.000 0.299 466 F C 1.634 177.299 175.800 -0.225 0.000 1.103 466 F CA 2.045 59.969 58.000 -0.126 0.000 1.228 466 F CB -0.388 38.571 39.000 -0.068 0.000 0.984 466 F HN 0.136 nan 8.300 nan 0.000 0.477 467 N N 0.271 118.735 118.700 -0.393 0.000 2.270 467 N HA -0.179 4.562 4.740 0.002 0.000 0.181 467 N C 1.961 177.245 175.510 -0.377 0.000 1.016 467 N CA 1.128 53.869 53.050 -0.515 0.000 0.870 467 N CB -0.479 37.677 38.487 -0.552 0.000 0.979 467 N HN 0.531 nan 8.380 nan 0.000 0.431 468 E N 1.741 121.782 120.200 -0.265 0.000 2.077 468 E HA -0.183 4.168 4.350 0.002 0.000 0.193 468 E C 1.835 178.314 176.600 -0.203 0.000 0.989 468 E CA 0.959 57.246 56.400 -0.187 0.000 0.800 468 E CB 0.100 29.729 29.700 -0.119 0.000 0.746 468 E HN 0.252 nan 8.360 nan 0.000 0.452 469 K N 0.433 120.688 120.400 -0.242 0.000 2.026 469 K HA -0.175 4.146 4.320 0.002 0.000 0.208 469 K C 2.426 178.843 176.600 -0.305 0.000 1.048 469 K CA 1.040 57.184 56.287 -0.239 0.000 0.929 469 K CB -0.212 32.153 32.500 -0.226 0.000 0.713 469 K HN 0.100 nan 8.250 nan 0.000 0.439 470 L N 1.819 122.753 121.223 -0.481 0.000 2.042 470 L HA -0.169 4.172 4.340 0.002 0.000 0.210 470 L C 2.005 178.712 176.870 -0.272 0.000 1.076 470 L CA 1.815 56.382 54.840 -0.454 0.000 0.749 470 L CB -0.274 41.386 42.059 -0.665 0.000 0.893 470 L HN 0.211 nan 8.230 nan 0.000 0.432 471 E N -0.608 119.445 120.200 -0.244 0.000 2.208 471 E HA -0.106 4.245 4.350 0.002 0.000 0.193 471 E C 1.948 178.471 176.600 -0.128 0.000 0.988 471 E CA 0.552 56.854 56.400 -0.164 0.000 0.828 471 E CB -0.454 29.157 29.700 -0.149 0.000 0.763 471 E HN 0.547 nan 8.360 nan 0.000 0.478 472 N N 0.771 119.390 118.700 -0.135 0.000 2.244 472 N HA -0.045 4.696 4.740 0.002 0.000 0.183 472 N C 1.986 177.437 175.510 -0.098 0.000 1.016 472 N CA 0.572 53.561 53.050 -0.101 0.000 0.866 472 N CB -0.051 38.377 38.487 -0.098 0.000 0.980 472 N HN 0.225 nan 8.380 nan 0.000 0.430 473 I N 0.713 121.209 120.570 -0.124 0.000 2.202 473 I HA -0.197 3.974 4.170 0.002 0.000 0.242 473 I C 2.307 178.369 176.117 -0.092 0.000 1.091 473 I CA 1.011 62.242 61.300 -0.115 0.000 1.368 473 I CB -0.080 37.842 38.000 -0.131 0.000 1.058 473 I HN 0.005 nan 8.210 nan 0.000 0.410 474 E N 1.079 121.224 120.200 -0.092 0.000 2.106 474 E HA -0.225 4.126 4.350 0.002 0.000 0.192 474 E C 2.217 178.784 176.600 -0.055 0.000 0.984 474 E CA 1.170 57.528 56.400 -0.071 0.000 0.806 474 E CB -0.105 29.551 29.700 -0.073 0.000 0.750 474 E HN 0.155 nan 8.360 nan 0.000 0.458 475 R N -0.054 120.412 120.500 -0.057 0.000 2.120 475 R HA -0.156 4.185 4.340 0.002 0.000 0.234 475 R C 1.862 178.146 176.300 -0.027 0.000 1.123 475 R CA 1.638 57.714 56.100 -0.040 0.000 0.975 475 R CB -0.052 30.223 30.300 -0.042 0.000 0.866 475 R HN 0.039 nan 8.270 nan 0.000 0.446 476 E N -0.006 120.175 120.200 -0.031 0.000 2.170 476 E HA -0.017 4.334 4.350 0.002 0.000 0.191 476 E C 1.705 178.295 176.600 -0.017 0.000 0.981 476 E CA 0.919 57.313 56.400 -0.009 0.000 0.830 476 E CB 0.175 29.871 29.700 -0.007 0.000 0.775 476 E HN 0.210 nan 8.360 nan 0.000 0.470 477 R N -0.104 120.372 120.500 -0.040 0.000 2.115 477 R HA -0.032 4.309 4.340 0.002 0.000 0.230 477 R C 1.934 178.204 176.300 -0.050 0.000 1.111 477 R CA 0.966 57.036 56.100 -0.049 0.000 0.976 477 R CB 0.000 30.267 30.300 -0.055 0.000 0.870 477 R HN 0.219 nan 8.270 nan 0.000 0.445 478 Q N -0.008 119.769 119.800 -0.039 0.000 2.245 478 Q HA -0.028 4.313 4.340 0.002 0.000 0.201 478 Q C 1.575 177.554 176.000 -0.035 0.000 0.955 478 Q CA 0.726 56.509 55.803 -0.033 0.000 0.870 478 Q CB 0.053 28.779 28.738 -0.021 0.000 0.945 478 Q HN 0.104 nan 8.270 nan 0.000 0.461 479 R N 0.328 120.812 120.500 -0.026 0.000 2.391 479 R HA 0.182 4.523 4.340 0.002 0.000 0.249 479 R C 1.076 177.364 176.300 -0.020 0.000 0.957 479 R CA 0.037 56.128 56.100 -0.014 0.000 1.093 479 R CB 0.139 30.443 30.300 0.007 0.000 1.156 479 R HN 0.241 nan 8.270 nan 0.000 0.526 480 L N -1.220 119.963 121.223 -0.066 0.000 2.730 480 L HA 0.171 4.512 4.340 0.002 0.000 0.236 480 L C 1.758 178.487 176.870 -0.235 0.000 1.061 480 L CA 0.161 54.935 54.840 -0.111 0.000 0.898 480 L CB 0.131 42.130 42.059 -0.100 0.000 1.270 480 L HN -0.062 nan 8.230 nan 0.000 0.500 481 K N 0.452 120.723 120.400 -0.215 0.000 2.148 481 K HA -0.029 4.292 4.320 0.002 0.000 0.204 481 K C 1.147 177.471 176.600 -0.460 0.000 1.050 481 K CA 1.514 57.627 56.287 -0.290 0.000 0.942 481 K CB 0.089 32.510 32.500 -0.131 0.000 0.724 481 K HN 0.237 nan 8.250 nan 0.000 0.446 482 S N 0.153 115.677 115.700 -0.294 0.000 2.525 482 S HA 0.184 4.655 4.470 0.002 0.000 0.242 482 S C -0.416 174.078 174.600 -0.177 0.000 1.164 482 S CA -0.805 57.289 58.200 -0.178 0.000 1.154 482 S CB 0.710 63.945 63.200 0.058 0.000 0.875 482 S HN -0.123 nan 8.310 nan 0.000 0.482 483 T N 1.990 116.321 114.554 -0.372 0.000 2.985 483 T HA 0.435 4.786 4.350 0.002 0.000 0.315 483 T C -1.114 173.501 174.700 -0.142 0.000 1.001 483 T CA -0.434 61.592 62.100 -0.123 0.000 1.016 483 T CB 0.326 69.214 68.868 0.032 0.000 0.993 483 T HN 0.498 nan 8.240 nan 0.000 0.454 484 W N 1.405 122.739 121.300 0.056 0.000 2.578 484 W HA 0.741 5.402 4.660 0.002 0.000 0.353 484 W C -0.078 176.443 176.519 0.002 0.000 1.088 484 W CA -0.910 56.477 57.345 0.070 0.000 1.235 484 W CB 0.977 30.457 29.460 0.034 0.000 1.362 484 W HN 0.586 nan 8.180 nan 0.000 0.592 485 V N 1.581 121.689 119.914 0.324 0.000 2.357 485 V HA 0.707 4.828 4.120 0.002 0.000 0.281 485 V C 0.176 176.364 176.094 0.156 0.000 1.015 485 V CA -0.607 61.793 62.300 0.167 0.000 0.827 485 V CB 0.177 32.115 31.823 0.192 0.000 1.018 485 V HN 0.680 nan 8.190 nan 0.000 0.432 486 T N 4.417 119.028 114.554 0.095 0.000 2.884 486 T HA 0.527 4.878 4.350 0.002 0.000 0.298 486 T C -0.566 174.157 174.700 0.038 0.000 0.998 486 T CA -1.222 60.911 62.100 0.056 0.000 1.124 486 T CB 0.264 69.142 68.868 0.016 0.000 0.931 486 T HN 0.533 nan 8.240 nan 0.000 0.531 487 P HA -0.120 nan 4.420 nan 0.000 0.218 487 P C 1.559 178.867 177.300 0.014 0.000 1.152 487 P CA 1.848 64.963 63.100 0.026 0.000 0.857 487 P CB 0.114 31.826 31.700 0.020 0.000 0.787 488 S N -0.363 115.340 115.700 0.006 0.000 2.121 488 S HA 0.431 4.902 4.470 0.002 0.000 0.153 488 S C 0.972 175.569 174.600 -0.004 0.000 1.392 488 S CA 0.489 58.688 58.200 -0.001 0.000 2.333 488 S CB -1.127 62.069 63.200 -0.007 0.000 0.305 488 S HN 0.341 nan 8.310 nan 0.000 0.351 493 A N 1.002 123.806 122.820 -0.027 0.000 3.187 493 A HA 0.484 4.805 4.320 0.002 0.000 0.172 493 A C 1.471 179.035 177.584 -0.034 0.000 1.530 493 A CA 1.213 53.231 52.037 -0.032 0.000 0.741 493 A CB -0.675 18.298 19.000 -0.045 0.000 1.079 493 A HN 1.706 nan 8.150 nan 0.000 0.486 494 E N -0.737 119.428 120.200 -0.058 0.000 2.330 494 E HA 0.453 4.804 4.350 0.002 0.000 0.210 494 E C 0.471 176.980 176.600 -0.152 0.000 1.256 494 E CA 0.538 56.889 56.400 -0.082 0.000 1.346 494 E CB -1.182 28.462 29.700 -0.095 0.000 1.308 494 E HN 1.438 nan 8.360 nan 0.000 0.441 495 V N -0.640 119.228 119.914 -0.077 0.000 3.528 495 V HA 0.293 4.414 4.120 0.002 0.000 0.294 495 V C 0.585 176.694 176.094 0.025 0.000 1.404 495 V CA 0.343 62.608 62.300 -0.057 0.000 1.065 495 V CB -0.131 31.704 31.823 0.020 0.000 0.904 495 V HN 0.338 nan 8.190 nan 0.000 0.435 499 L N 0.036 121.350 121.223 0.152 0.000 2.343 499 L HA 0.804 5.145 4.340 0.002 0.000 0.264 499 L C 0.901 177.802 176.870 0.052 0.000 1.050 499 L CA 0.266 55.167 54.840 0.102 0.000 0.956 499 L CB 0.712 42.824 42.059 0.087 0.000 1.576 499 L HN 0.148 nan 8.230 nan 0.000 0.521 500 T N -0.334 114.244 114.554 0.040 0.000 3.533 500 T HA 0.676 5.027 4.350 0.002 0.000 0.275 500 T C -0.290 174.426 174.700 0.027 0.000 1.000 500 T CA 0.917 63.033 62.100 0.027 0.000 1.015 500 T CB -0.904 67.975 68.868 0.018 0.000 1.153 500 T HN 2.746 nan 8.240 nan 0.000 0.504 501 A N 1.957 124.797 122.820 0.032 0.000 2.020 501 A HA 0.221 4.542 4.320 0.002 0.000 0.566 501 A C -2.843 174.762 177.584 0.035 0.000 0.159 501 A CA -1.179 50.876 52.037 0.030 0.000 0.414 501 A CB -1.563 17.452 19.000 0.025 0.000 3.230 501 A HN 0.330 nan 8.150 nan 0.000 0.507 502 P HA 0.317 nan 4.420 nan 0.000 0.249 502 P C 0.708 178.030 177.300 0.037 0.000 1.140 502 P CA 1.617 64.741 63.100 0.039 0.000 0.803 502 P CB -0.262 31.459 31.700 0.034 0.000 0.745 503 L N 1.632 122.881 121.223 0.043 0.000 2.431 503 L HA 0.775 5.116 4.340 0.002 0.000 0.260 503 L C 1.154 178.048 176.870 0.040 0.000 1.098 503 L CA -0.304 54.562 54.840 0.042 0.000 0.800 503 L CB -0.679 41.410 42.059 0.050 0.000 1.210 503 L HN 0.522 nan 8.230 nan 0.000 0.465 509 G N -0.045 108.644 108.800 -0.185 0.000 2.534 509 G HA2 -0.021 3.940 3.960 0.002 0.000 0.217 509 G HA3 -0.021 3.940 3.960 0.002 0.000 0.217 509 G C 0.909 175.573 174.900 -0.393 0.000 1.128 509 G CA 1.016 45.787 45.100 -0.548 0.000 0.784 509 G HN 0.880 nan 8.290 nan 0.000 0.542 510 E N 0.402 120.442 120.200 -0.267 0.000 2.086 510 E HA -0.087 4.264 4.350 0.002 0.000 0.190 510 E C 1.649 178.160 176.600 -0.148 0.000 0.975 510 E CA 0.776 57.064 56.400 -0.188 0.000 0.813 510 E CB -0.015 29.589 29.700 -0.161 0.000 0.768 510 E HN 0.242 nan 8.360 nan 0.000 0.457 511 D N 0.509 120.829 120.400 -0.133 0.000 2.097 511 D HA -0.174 4.467 4.640 0.002 0.000 0.195 511 D C 1.991 178.251 176.300 -0.067 0.000 0.989 511 D CA 1.553 55.514 54.000 -0.065 0.000 0.827 511 D CB -0.213 40.583 40.800 -0.007 0.000 0.966 511 D HN 0.290 nan 8.370 nan 0.000 0.456 512 L N 0.581 121.744 121.223 -0.100 0.000 2.700 512 L HA 0.161 4.502 4.340 0.002 0.000 0.240 512 L C 1.952 178.731 176.870 -0.152 0.000 1.162 512 L CA 0.927 55.702 54.840 -0.108 0.000 0.874 512 L CB -1.177 40.807 42.059 -0.124 0.000 1.001 512 L HN 0.070 nan 8.230 nan 0.000 0.447 513 L N -3.032 118.102 121.223 -0.148 0.000 2.948 513 L HA 0.317 4.658 4.340 0.002 0.000 0.259 513 L C 2.388 179.199 176.870 -0.099 0.000 1.136 513 L CA 0.545 55.307 54.840 -0.129 0.000 0.959 513 L CB -0.106 41.865 42.059 -0.147 0.000 1.370 513 L HN 0.299 nan 8.230 nan 0.000 0.552 514 R N 0.719 121.166 120.500 -0.089 0.000 2.120 514 R HA -0.012 4.329 4.340 0.002 0.000 0.234 514 R C 1.076 177.342 176.300 -0.057 0.000 1.123 514 R CA 1.144 57.199 56.100 -0.076 0.000 0.975 514 R CB -0.434 29.834 30.300 -0.052 0.000 0.866 514 R HN 0.341 nan 8.270 nan 0.000 0.446 515 R N 2.393 122.868 120.500 -0.041 0.000 2.500 515 R HA 0.232 4.573 4.340 0.002 0.000 0.275 515 R C -2.424 173.864 176.300 -0.019 0.000 1.051 515 R CA -2.070 54.018 56.100 -0.020 0.000 1.088 515 R CB -1.073 29.222 30.300 -0.008 0.000 1.063 515 R HN -0.016 nan 8.270 nan 0.000 0.511 516 P HA -0.154 nan 4.420 nan 0.000 0.265 516 P C 0.385 177.685 177.300 0.000 0.000 1.167 516 P CA 0.963 64.066 63.100 0.004 0.000 0.760 516 P CB 0.678 32.386 31.700 0.014 0.000 0.783 517 E N 1.363 121.563 120.200 0.001 0.000 4.646 517 E HA -0.264 4.087 4.350 0.002 0.000 0.164 517 E C 0.131 176.727 176.600 -0.005 0.000 0.971 517 E CA 0.866 57.265 56.400 -0.001 0.000 2.508 517 E CB -1.280 28.418 29.700 -0.002 0.000 1.645 517 E HN 0.417 nan 8.360 nan 0.000 0.567 518 M N 3.004 122.598 119.600 -0.010 0.000 2.720 518 M HA 0.313 4.794 4.480 0.002 0.000 0.328 518 M C 0.074 176.363 176.300 -0.017 0.000 1.682 518 M CA 1.635 56.926 55.300 -0.016 0.000 1.381 518 M CB -0.267 32.310 32.600 -0.037 0.000 1.868 518 M HN 0.277 nan 8.290 nan 0.000 0.459 519 T N 3.393 117.948 114.554 0.001 0.000 2.781 519 T HA 0.213 4.564 4.350 0.002 0.000 0.305 519 T C 0.602 175.334 174.700 0.053 0.000 1.001 519 T CA -0.696 61.420 62.100 0.027 0.000 0.950 519 T CB -0.175 68.710 68.868 0.029 0.000 0.955 519 T HN 0.762 nan 8.240 nan 0.000 0.471 520 Y N 2.727 122.987 120.300 -0.067 0.000 2.226 520 Y HA -0.419 4.131 4.550 0.002 0.000 0.259 520 Y C 2.532 178.407 175.900 -0.042 0.000 1.310 520 Y CA 4.012 62.068 58.100 -0.073 0.000 1.067 520 Y CB -0.515 37.900 38.460 -0.074 0.000 0.876 520 Y HN 0.759 nan 8.280 nan 0.000 0.519 521 E N -0.210 120.091 120.200 0.168 0.000 2.086 521 E HA -0.362 3.989 4.350 0.002 0.000 0.205 521 E C 2.097 178.672 176.600 -0.042 0.000 1.027 521 E CA 3.208 59.664 56.400 0.093 0.000 0.830 521 E CB -1.492 28.265 29.700 0.095 0.000 0.751 521 E HN 0.717 nan 8.360 nan 0.000 0.456 522 K N -0.261 120.124 120.400 -0.025 0.000 2.305 522 K HA 0.470 4.791 4.320 0.002 0.000 0.199 522 K C 2.278 178.855 176.600 -0.038 0.000 1.047 522 K CA 1.149 57.433 56.287 -0.005 0.000 0.976 522 K CB -0.567 31.965 32.500 0.053 0.000 0.765 522 K HN 0.451 nan 8.250 nan 0.000 0.474 523 L N 0.837 121.987 121.223 -0.122 0.000 2.046 523 L HA 0.029 4.370 4.340 0.002 0.000 0.208 523 L C 2.651 179.394 176.870 -0.212 0.000 1.077 523 L CA 2.916 57.646 54.840 -0.183 0.000 0.747 523 L CB -0.761 41.124 42.059 -0.291 0.000 0.896 523 L HN 0.450 nan 8.230 nan 0.000 0.432 524 T N -3.018 111.308 114.554 -0.380 0.000 3.163 524 T HA 0.135 4.486 4.350 0.002 0.000 0.260 524 T C 1.389 176.018 174.700 -0.118 0.000 1.156 524 T CA 1.428 63.349 62.100 -0.299 0.000 1.072 524 T CB -1.032 67.511 68.868 -0.542 0.000 0.937 524 T HN 0.572 nan 8.240 nan 0.000 0.528 525 T N 0.203 114.709 114.554 -0.081 0.000 3.060 525 T HA 0.592 4.943 4.350 0.002 0.000 0.249 525 T C 0.832 175.521 174.700 -0.019 0.000 1.079 525 T CA -0.192 61.888 62.100 -0.033 0.000 1.013 525 T CB -0.261 68.599 68.868 -0.013 0.000 0.975 525 T HN 0.427 nan 8.240 nan 0.000 0.518 526 L N 2.173 123.394 121.223 -0.004 0.000 2.436 526 L HA 0.255 4.596 4.340 0.002 0.000 0.265 526 L C 2.236 179.096 176.870 -0.016 0.000 1.168 526 L CA -0.428 54.408 54.840 -0.007 0.000 0.815 526 L CB 0.912 43.002 42.059 0.053 0.000 1.109 526 L HN 0.279 nan 8.230 nan 0.000 0.462 527 T N -2.269 112.248 114.554 -0.061 0.000 2.867 527 T HA -0.014 4.337 4.350 0.002 0.000 0.268 527 T C -0.405 174.210 174.700 -0.141 0.000 1.057 527 T CA 0.616 62.667 62.100 -0.081 0.000 1.136 527 T CB -1.143 67.681 68.868 -0.073 0.000 0.874 527 T HN 0.609 nan 8.240 nan 0.000 0.466 528 P HA 0.112 nan 4.420 nan 0.000 0.229 528 P C 0.496 177.447 177.300 -0.582 0.000 1.160 528 P CA 0.654 63.473 63.100 -0.467 0.000 0.777 528 P CB -0.188 31.093 31.700 -0.699 0.000 0.814 529 F N -0.207 119.698 119.950 -0.076 0.000 2.717 529 F HA 0.394 4.922 4.527 0.002 0.000 0.297 529 F C 1.604 177.344 175.800 -0.100 0.000 1.113 529 F CA -0.712 57.230 58.000 -0.097 0.000 1.319 529 F CB -0.868 38.054 39.000 -0.130 0.000 1.097 529 F HN -0.181 nan 8.300 nan 0.000 0.595 530 A N 2.382 125.229 122.820 0.044 0.000 2.466 530 A HA 0.382 4.703 4.320 0.002 0.000 0.238 530 A C -1.883 175.701 177.584 0.001 0.000 1.074 530 A CA -0.836 51.203 52.037 0.005 0.000 0.774 530 A CB -0.761 18.230 19.000 -0.014 0.000 1.015 530 A HN 0.014 nan 8.150 nan 0.000 0.498 531 P HA 0.439 nan 4.420 nan 0.000 0.277 531 P C -0.401 176.907 177.300 0.013 0.000 1.240 531 P CA -0.135 62.968 63.100 0.005 0.000 0.798 531 P CB 0.957 32.662 31.700 0.008 0.000 0.979 532 A N 2.311 125.136 122.820 0.008 0.000 2.371 532 A HA 0.279 4.600 4.320 0.002 0.000 0.257 532 A C -0.009 177.630 177.584 0.091 0.000 1.089 532 A CA -0.471 51.588 52.037 0.036 0.000 0.794 532 A CB -0.264 18.749 19.000 0.022 0.000 1.029 532 A HN 0.585 nan 8.150 nan 0.000 0.488 533 L N 2.699 124.028 121.223 0.177 0.000 2.462 533 L HA 0.201 4.542 4.340 0.002 0.000 0.272 533 L C 1.797 178.711 176.870 0.073 0.000 1.166 533 L CA 1.406 56.315 54.840 0.115 0.000 0.880 533 L CB 0.649 42.776 42.059 0.115 0.000 1.142 533 L HN 0.894 nan 8.230 nan 0.000 0.473 534 T N -0.520 114.055 114.554 0.035 0.000 3.023 534 T HA -0.026 4.325 4.350 0.002 0.000 0.266 534 T C 0.716 175.419 174.700 0.005 0.000 1.093 534 T CA 0.291 62.403 62.100 0.020 0.000 1.129 534 T CB -0.296 68.577 68.868 0.009 0.000 0.899 534 T HN 0.554 nan 8.240 nan 0.000 0.491 535 D N 2.256 122.652 120.400 -0.006 0.000 2.435 535 D HA 0.081 4.722 4.640 0.002 0.000 0.230 535 D C 1.167 177.450 176.300 -0.029 0.000 1.215 535 D CA -0.193 53.794 54.000 -0.022 0.000 0.947 535 D CB 0.564 41.341 40.800 -0.039 0.000 1.048 535 D HN 0.316 nan 8.370 nan 0.000 0.512 536 E N 2.534 122.724 120.200 -0.017 0.000 2.118 536 E HA -0.229 4.122 4.350 0.002 0.000 0.195 536 E C 1.477 178.057 176.600 -0.034 0.000 0.992 536 E CA 0.943 57.331 56.400 -0.020 0.000 0.804 536 E CB 0.121 29.815 29.700 -0.009 0.000 0.741 536 E HN 0.668 nan 8.360 nan 0.000 0.458 537 Q N 0.413 120.205 119.800 -0.014 0.000 2.050 537 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 537 Q C 2.266 178.245 176.000 -0.035 0.000 0.980 537 Q CA 1.579 57.387 55.803 0.007 0.000 0.840 537 Q CB -0.206 28.569 28.738 0.061 0.000 0.898 537 Q HN 0.278 nan 8.270 nan 0.000 0.424 538 A N 0.976 123.757 122.820 -0.065 0.000 1.902 538 A HA -0.157 4.164 4.320 0.002 0.000 0.217 538 A C 2.298 179.778 177.584 -0.173 0.000 1.181 538 A CA 1.621 53.593 52.037 -0.109 0.000 0.623 538 A CB -0.934 18.003 19.000 -0.106 0.000 0.818 538 A HN 0.427 nan 8.150 nan 0.000 0.443 539 A N -0.695 122.007 122.820 -0.197 0.000 1.892 539 A HA -0.080 4.241 4.320 0.002 0.000 0.218 539 A C 2.191 179.501 177.584 -0.456 0.000 1.188 539 A CA 2.890 54.691 52.037 -0.393 0.000 0.631 539 A CB -1.205 17.655 19.000 -0.232 0.000 0.822 539 A HN 0.817 nan 8.150 nan 0.000 0.447 540 E N -1.262 118.801 120.200 -0.228 0.000 2.152 540 E HA -0.176 4.175 4.350 0.002 0.000 0.192 540 E C 1.927 178.450 176.600 -0.129 0.000 0.983 540 E CA 1.611 57.918 56.400 -0.155 0.000 0.818 540 E CB -0.590 29.074 29.700 -0.060 0.000 0.758 540 E HN 0.652 nan 8.360 nan 0.000 0.467 541 Q N -0.139 119.592 119.800 -0.116 0.000 2.123 541 Q HA -0.008 4.333 4.340 0.002 0.000 0.199 541 Q C 2.237 178.168 176.000 -0.115 0.000 0.966 541 Q CA 1.329 57.085 55.803 -0.077 0.000 0.845 541 Q CB -0.333 28.370 28.738 -0.058 0.000 0.907 541 Q HN 0.444 nan 8.270 nan 0.000 0.439 542 V N 0.496 120.294 119.914 -0.192 0.000 2.233 542 V HA -0.286 3.835 4.120 0.002 0.000 0.247 542 V C 2.204 178.184 176.094 -0.191 0.000 1.050 542 V CA 2.244 64.423 62.300 -0.202 0.000 1.010 542 V CB -0.633 31.024 31.823 -0.276 0.000 0.637 542 V HN 0.502 nan 8.190 nan 0.000 0.444 543 E N -0.233 119.816 120.200 -0.252 0.000 2.086 543 E HA -0.278 4.073 4.350 0.002 0.000 0.200 543 E C 2.087 178.580 176.600 -0.177 0.000 1.012 543 E CA 2.161 58.455 56.400 -0.177 0.000 0.812 543 E CB -0.212 29.397 29.700 -0.152 0.000 0.743 543 E HN 0.618 nan 8.360 nan 0.000 0.453 544 I N 0.965 121.462 120.570 -0.121 0.000 2.113 544 I HA -0.330 3.841 4.170 0.002 0.000 0.238 544 I C 2.728 178.782 176.117 -0.106 0.000 1.070 544 I CA 1.728 62.986 61.300 -0.071 0.000 1.332 544 I CB -0.438 37.623 38.000 0.101 0.000 1.044 544 I HN 0.254 nan 8.210 nan 0.000 0.402 545 Q N 0.267 120.041 119.800 -0.043 0.000 2.364 545 Q HA -0.100 4.241 4.340 0.002 0.000 0.207 545 Q C 2.119 178.078 176.000 -0.068 0.000 0.970 545 Q CA 1.174 56.967 55.803 -0.018 0.000 0.888 545 Q CB -0.479 28.255 28.738 -0.006 0.000 0.951 545 Q HN 0.357 nan 8.270 nan 0.000 0.469 546 V N 1.846 121.686 119.914 -0.122 0.000 2.270 546 V HA -0.229 3.892 4.120 0.002 0.000 0.245 546 V C 2.329 178.320 176.094 -0.171 0.000 1.043 546 V CA 1.908 64.132 62.300 -0.127 0.000 1.014 546 V CB -0.395 31.354 31.823 -0.123 0.000 0.645 546 V HN 0.344 nan 8.190 nan 0.000 0.447 547 K N -0.011 120.195 120.400 -0.324 0.000 2.002 547 K HA -0.142 4.179 4.320 0.002 0.000 0.209 547 K C 1.568 177.975 176.600 -0.322 0.000 1.048 547 K CA 1.756 57.759 56.287 -0.472 0.000 0.930 547 K CB -0.593 31.311 32.500 -0.994 0.000 0.714 547 K HN 0.592 nan 8.250 nan 0.000 0.438 548 Y N 1.485 121.785 120.300 0.001 0.000 2.801 548 Y HA 0.157 4.708 4.550 0.002 0.000 0.340 548 Y C 1.439 177.341 175.900 0.004 0.000 1.088 548 Y CA -0.536 57.567 58.100 0.005 0.000 1.444 548 Y CB -0.003 38.463 38.460 0.010 0.000 1.251 548 Y HN 0.134 nan 8.280 nan 0.000 0.522 549 E N 0.960 121.207 120.200 0.078 0.000 2.152 549 E HA 0.111 4.462 4.350 0.002 0.000 0.192 549 E C 1.362 178.002 176.600 0.067 0.000 0.983 549 E CA 0.709 57.142 56.400 0.055 0.000 0.818 549 E CB 0.089 29.800 29.700 0.017 0.000 0.758 549 E HN 0.644 nan 8.360 nan 0.000 0.467 550 G N 0.000 108.849 108.800 0.082 0.000 5.446 550 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 550 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 550 G CA 0.000 45.151 45.100 0.085 0.000 0.502 550 G HN 0.000 nan 8.290 nan 0.000 0.925