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 1t47_1_A DATA FIRST_RESID 16 DATA SEQUENCE DPFPVKGMDA VVFAVGNAKQ AAHYYSTAFG MQLVAYSGPE NGSRETASYV DATA SEQUENCE LTNGSARFVL TSVIKPATPW GHFLADHVAE HGDGVVDLAI EVPDARAAHA DATA SEQUENCE YAIEHGARSV AEPYELKDEH GTVVLAAIAT YGKTRHTLVD RTGYDGPYLP DATA SEQUENCE GYVAAAPIVE PPAHRTFQAI DHCVGNVELG RMNEWVGFYN KVMGFTNMKE DATA SEQUENCE FVGDDIATEY SALMSKVVAD GTLKVKFPIN EPALAKKKSQ IDEYLEFYGG DATA SEQUENCE AGVQHIALNT GDIVETVRTM RAAGVQFLDT PDSYYDTLGE WVGDTRVPVD DATA SEQUENCE TLRELKILAD RDEDGYLLQI FTKPVQDRPT VFFEIIERHG SMGFGKGNFK DATA SEQUENCE ALFEAIEREQ EK 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.265 176.300 -0.059 0.000 2.045 16 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 16 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 17 P HA 0.189 nan 4.420 nan 0.000 0.236 17 P C -0.190 176.848 177.300 -0.435 0.000 1.177 17 P CA 0.494 63.479 63.100 -0.192 0.000 0.773 17 P CB 0.176 31.809 31.700 -0.110 0.000 0.878 18 F N 2.453 122.123 119.950 -0.466 0.000 2.766 18 F HA 0.362 4.888 4.527 -0.000 0.000 0.355 18 F C -2.566 173.140 175.800 -0.157 0.000 1.434 18 F CA -2.270 55.475 58.000 -0.424 0.000 1.139 18 F CB 1.127 39.791 39.000 -0.560 0.000 1.816 18 F HN -0.229 nan 8.300 nan 0.000 0.600 19 P HA 0.221 nan 4.420 nan 0.000 0.271 19 P C -0.902 176.364 177.300 -0.056 0.000 1.216 19 P CA 0.134 63.200 63.100 -0.057 0.000 0.771 19 P CB 1.806 33.454 31.700 -0.087 0.000 0.864 20 V N 0.573 120.509 119.914 0.037 0.000 2.656 20 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 20 V C 0.841 176.941 176.094 0.010 0.000 1.051 20 V CA -0.689 61.643 62.300 0.054 0.000 0.893 20 V CB 2.404 34.335 31.823 0.180 0.000 0.999 20 V HN 0.307 nan 8.190 nan 0.000 0.426 21 K N 2.887 123.290 120.400 0.006 0.000 2.262 21 K HA 0.480 4.800 4.320 -0.000 0.000 0.200 21 K C 0.842 177.446 176.600 0.007 0.000 1.049 21 K CA 1.065 57.352 56.287 -0.000 0.000 0.979 21 K CB 0.645 33.146 32.500 0.001 0.000 0.773 21 K HN 1.319 nan 8.250 nan 0.000 0.474 22 G N 0.578 109.392 108.800 0.023 0.000 2.350 22 G HA2 0.004 3.964 3.960 -0.000 0.000 0.282 22 G HA3 0.004 3.964 3.960 -0.000 0.000 0.282 22 G C -1.396 173.548 174.900 0.074 0.000 1.314 22 G CA -0.938 44.178 45.100 0.026 0.000 0.915 22 G HN -0.139 nan 8.290 nan 0.000 0.499 23 M N 1.289 120.946 119.600 0.096 0.000 2.146 23 M HA 0.280 4.760 4.480 -0.000 0.000 0.352 23 M C 0.919 177.308 176.300 0.150 0.000 1.343 23 M CA -0.272 55.122 55.300 0.157 0.000 1.115 23 M CB 0.573 33.287 32.600 0.190 0.000 1.657 23 M HN 0.773 nan 8.290 nan 0.000 0.471 24 D N 2.491 122.986 120.400 0.158 0.000 2.162 24 D HA 0.261 4.901 4.640 -0.000 0.000 0.203 24 D C -0.132 176.282 176.300 0.191 0.000 0.967 24 D CA 0.918 55.008 54.000 0.150 0.000 0.840 24 D CB 0.677 41.552 40.800 0.125 0.000 0.972 24 D HN 0.757 nan 8.370 nan 0.000 0.482 25 A N -1.103 121.842 122.820 0.209 0.000 2.550 25 A HA 0.432 4.752 4.320 -0.000 0.000 0.295 25 A C -1.878 175.834 177.584 0.214 0.000 1.001 25 A CA -0.342 51.829 52.037 0.223 0.000 0.660 25 A CB 0.906 20.031 19.000 0.209 0.000 1.308 25 A HN 0.298 nan 8.150 nan 0.000 0.426 26 V N 1.611 121.664 119.914 0.232 0.000 2.349 26 V HA 0.647 4.766 4.120 -0.000 0.000 0.284 26 V C -0.820 175.291 176.094 0.029 0.000 1.014 26 V CA -0.446 61.889 62.300 0.059 0.000 0.826 26 V CB 0.940 32.732 31.823 -0.053 0.000 1.009 26 V HN 1.123 nan 8.190 nan 0.000 0.431 27 V N 7.890 127.817 119.914 0.021 0.000 2.455 27 V HA 0.431 4.551 4.120 -0.000 0.000 0.273 27 V C -0.068 176.028 176.094 0.004 0.000 1.045 27 V CA 0.014 62.387 62.300 0.121 0.000 0.976 27 V CB 0.437 32.380 31.823 0.201 0.000 0.993 27 V HN 0.736 nan 8.190 nan 0.000 0.475 28 F N 2.779 122.749 119.950 0.033 0.000 2.421 28 F HA 0.688 5.215 4.527 -0.000 0.000 0.337 28 F C 0.594 176.416 175.800 0.038 0.000 1.105 28 F CA -0.599 57.409 58.000 0.014 0.000 1.049 28 F CB 1.540 40.539 39.000 -0.002 0.000 1.139 28 F HN 0.518 nan 8.300 nan 0.000 0.479 29 A N 3.642 126.551 122.820 0.148 0.000 2.253 29 A HA 0.709 5.029 4.320 -0.000 0.000 0.316 29 A C -0.603 177.041 177.584 0.102 0.000 1.327 29 A CA -0.522 51.536 52.037 0.035 0.000 0.917 29 A CB 0.124 19.002 19.000 -0.203 0.000 1.162 29 A HN 0.731 nan 8.150 nan 0.000 0.535 30 V N 0.466 120.442 119.914 0.104 0.000 3.113 30 V HA 0.901 5.021 4.120 -0.000 0.000 0.316 30 V C 0.877 176.998 176.094 0.046 0.000 1.125 30 V CA 0.021 62.377 62.300 0.093 0.000 1.026 30 V CB 1.468 33.357 31.823 0.110 0.000 1.080 30 V HN 0.845 nan 8.190 nan 0.000 0.444 31 G N 0.401 109.219 108.800 0.029 0.000 2.603 31 G HA2 0.061 4.020 3.960 -0.000 0.000 0.214 31 G HA3 0.061 4.020 3.960 -0.000 0.000 0.214 31 G C 0.481 175.392 174.900 0.018 0.000 1.140 31 G CA 0.515 45.620 45.100 0.008 0.000 0.800 31 G HN 0.766 nan 8.290 nan 0.000 0.533 32 N N -0.236 118.480 118.700 0.027 0.000 2.653 32 N HA 0.376 5.116 4.740 -0.000 0.000 0.261 32 N C 0.949 176.481 175.510 0.037 0.000 1.216 32 N CA 0.128 53.196 53.050 0.030 0.000 0.784 32 N CB 1.225 39.713 38.487 0.001 0.000 1.327 32 N HN -0.030 nan 8.380 nan 0.000 0.539 33 A N 3.004 125.880 122.820 0.093 0.000 1.972 33 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 33 A C 2.114 179.569 177.584 -0.215 0.000 1.169 33 A CA 1.082 53.175 52.037 0.094 0.000 0.635 33 A CB -0.127 19.103 19.000 0.383 0.000 0.810 33 A HN 0.560 nan 8.150 nan 0.000 0.446 34 K N -0.363 119.971 120.400 -0.109 0.000 1.991 34 K HA -0.178 4.141 4.320 -0.000 0.000 0.212 34 K C 2.222 178.716 176.600 -0.177 0.000 1.049 34 K CA 1.993 58.154 56.287 -0.210 0.000 0.932 34 K CB -0.310 32.194 32.500 0.008 0.000 0.717 34 K HN 0.666 nan 8.250 nan 0.000 0.441 35 Q N -0.552 119.203 119.800 -0.074 0.000 2.224 35 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 35 Q C 1.932 177.943 176.000 0.019 0.000 0.970 35 Q CA 1.066 56.852 55.803 -0.028 0.000 0.865 35 Q CB 0.003 28.715 28.738 -0.043 0.000 0.922 35 Q HN 0.319 nan 8.270 nan 0.000 0.445 36 A N 0.982 123.795 122.820 -0.012 0.000 1.929 36 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 36 A C 2.261 179.931 177.584 0.144 0.000 1.176 36 A CA 1.347 53.419 52.037 0.058 0.000 0.628 36 A CB -0.540 18.507 19.000 0.079 0.000 0.816 36 A HN 0.369 nan 8.150 nan 0.000 0.444 37 A N -1.394 121.405 122.820 -0.035 0.000 1.930 37 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 37 A C 2.126 179.731 177.584 0.035 0.000 1.175 37 A CA 1.613 53.623 52.037 -0.044 0.000 0.627 37 A CB -0.864 17.882 19.000 -0.424 0.000 0.815 37 A HN 0.722 nan 8.150 nan 0.000 0.443 38 H N -2.155 116.882 119.070 -0.054 0.000 2.357 38 H HA -0.172 4.384 4.556 -0.000 0.000 0.301 38 H C 1.966 177.300 175.328 0.010 0.000 1.082 38 H CA 2.115 58.152 56.048 -0.018 0.000 1.342 38 H CB -0.305 29.444 29.762 -0.022 0.000 1.389 38 H HN 0.562 nan 8.280 nan 0.000 0.511 39 Y N 0.802 121.101 120.300 -0.001 0.000 2.128 39 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 39 Y C 2.002 177.767 175.900 -0.227 0.000 1.154 39 Y CA 2.014 60.027 58.100 -0.144 0.000 1.149 39 Y CB -0.793 37.481 38.460 -0.310 0.000 0.976 39 Y HN 0.133 nan 8.280 nan 0.000 0.505 40 Y N -0.694 119.559 120.300 -0.078 0.000 2.373 40 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 40 Y C 2.719 178.555 175.900 -0.105 0.000 1.129 40 Y CA 1.391 59.396 58.100 -0.158 0.000 1.226 40 Y CB -0.557 37.842 38.460 -0.102 0.000 1.000 40 Y HN 0.079 nan 8.280 nan 0.000 0.549 41 S N -0.849 114.843 115.700 -0.013 0.000 2.357 41 S HA -0.161 4.308 4.470 -0.000 0.000 0.221 41 S C 2.208 176.720 174.600 -0.147 0.000 1.031 41 S CA 1.782 59.931 58.200 -0.084 0.000 0.982 41 S CB -0.609 62.513 63.200 -0.130 0.000 0.853 41 S HN 0.677 nan 8.310 nan 0.000 0.458 42 T N 0.919 115.325 114.554 -0.246 0.000 2.755 42 T HA 0.224 4.574 4.350 -0.000 0.000 0.251 42 T C 2.048 176.644 174.700 -0.174 0.000 1.044 42 T CA 0.905 62.867 62.100 -0.230 0.000 1.154 42 T CB -0.836 67.848 68.868 -0.307 0.000 0.866 42 T HN 0.266 nan 8.240 nan 0.000 0.416 43 A N 0.845 123.507 122.820 -0.264 0.000 1.877 43 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 43 A C 1.959 179.480 177.584 -0.105 0.000 1.186 43 A CA 1.276 53.157 52.037 -0.260 0.000 0.620 43 A CB -1.047 17.585 19.000 -0.612 0.000 0.822 43 A HN 0.505 nan 8.150 nan 0.000 0.443 44 F N -0.895 118.877 119.950 -0.296 0.000 2.754 44 F HA 0.324 4.851 4.527 -0.000 0.000 0.297 44 F C 1.929 177.716 175.800 -0.022 0.000 1.122 44 F CA 0.229 58.210 58.000 -0.032 0.000 1.400 44 F CB -0.196 38.888 39.000 0.140 0.000 1.117 44 F HN 0.381 nan 8.300 nan 0.000 0.587 45 G N 0.808 109.618 108.800 0.017 0.000 2.153 45 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 45 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 45 G C 0.407 175.196 174.900 -0.185 0.000 0.994 45 G CA 0.249 45.288 45.100 -0.100 0.000 0.698 45 G HN 0.259 nan 8.290 nan 0.000 0.521 46 M N 0.123 119.642 119.600 -0.136 0.000 2.197 46 M HA 0.507 4.987 4.480 -0.000 0.000 0.305 46 M C 0.462 176.686 176.300 -0.126 0.000 1.162 46 M CA -0.280 54.899 55.300 -0.200 0.000 1.099 46 M CB 0.776 33.288 32.600 -0.147 0.000 1.430 46 M HN 0.218 nan 8.290 nan 0.000 0.481 47 Q N 1.788 121.515 119.800 -0.123 0.000 2.337 47 Q HA 0.530 4.870 4.340 -0.000 0.000 0.266 47 Q C -1.281 174.705 176.000 -0.022 0.000 1.023 47 Q CA -0.957 54.806 55.803 -0.067 0.000 0.829 47 Q CB 2.054 30.749 28.738 -0.071 0.000 1.306 47 Q HN 0.643 nan 8.270 nan 0.000 0.449 48 L N 2.953 124.191 121.223 0.025 0.000 2.360 48 L HA 0.111 4.451 4.340 -0.000 0.000 0.276 48 L C 0.450 177.365 176.870 0.074 0.000 1.121 48 L CA 0.331 55.224 54.840 0.089 0.000 0.845 48 L CB 0.875 43.022 42.059 0.147 0.000 1.143 48 L HN 0.652 nan 8.230 nan 0.000 0.452 49 V N 1.837 121.800 119.914 0.083 0.000 3.473 49 V HA 0.732 4.852 4.120 -0.000 0.000 0.253 49 V C 0.536 176.702 176.094 0.121 0.000 1.340 49 V CA 0.471 62.815 62.300 0.073 0.000 1.103 49 V CB -0.369 31.475 31.823 0.036 0.000 0.881 49 V HN 0.878 nan 8.190 nan 0.000 0.451 50 A N -0.558 122.365 122.820 0.172 0.000 2.556 50 A HA 0.890 5.210 4.320 -0.000 0.000 0.294 50 A C -1.698 176.111 177.584 0.375 0.000 1.091 50 A CA -0.678 51.520 52.037 0.269 0.000 0.704 50 A CB 2.231 21.406 19.000 0.291 0.000 1.300 50 A HN 0.800 nan 8.150 nan 0.000 0.406 51 Y N 0.249 120.687 120.300 0.231 0.000 2.581 51 Y HA 0.661 5.210 4.550 -0.000 0.000 0.337 51 Y C -0.770 175.079 175.900 -0.085 0.000 1.108 51 Y CA -0.276 57.847 58.100 0.040 0.000 1.033 51 Y CB 2.032 40.419 38.460 -0.120 0.000 1.318 51 Y HN 0.984 nan 8.280 nan 0.000 0.459 52 S N 3.215 118.171 115.700 -1.241 0.000 2.750 52 S HA 0.813 5.283 4.470 -0.000 0.000 0.276 52 S C -0.840 173.048 174.600 -1.187 0.000 1.165 52 S CA 0.340 57.877 58.200 -1.105 0.000 1.047 52 S CB 0.438 62.848 63.200 -1.316 0.000 1.056 52 S HN 1.421 nan 8.310 nan 0.000 0.481 53 G N 4.112 112.399 108.800 -0.856 0.000 2.706 53 G HA2 0.538 4.498 3.960 -0.000 0.000 0.307 53 G HA3 0.538 4.498 3.960 -0.000 0.000 0.307 53 G C -2.718 172.130 174.900 -0.087 0.000 1.307 53 G CA -0.843 44.019 45.100 -0.397 0.000 0.790 53 G HN 0.359 nan 8.290 nan 0.000 0.503 54 P HA -0.052 nan 4.420 nan 0.000 0.216 54 P C 1.290 178.627 177.300 0.061 0.000 1.150 54 P CA 1.473 64.597 63.100 0.041 0.000 0.843 54 P CB 0.211 31.946 31.700 0.059 0.000 0.787 55 E N -0.425 119.847 120.200 0.120 0.000 2.267 55 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 55 E C 1.053 177.707 176.600 0.089 0.000 0.998 55 E CA 1.102 57.569 56.400 0.111 0.000 0.830 55 E CB -0.776 29.009 29.700 0.142 0.000 0.751 55 E HN 0.531 nan 8.360 nan 0.000 0.491 56 N N -1.397 117.348 118.700 0.075 0.000 2.282 56 N HA 0.134 4.874 4.740 -0.000 0.000 0.240 56 N C 0.733 176.245 175.510 0.004 0.000 1.182 56 N CA 0.526 53.600 53.050 0.040 0.000 0.874 56 N CB 1.303 39.817 38.487 0.045 0.000 1.126 56 N HN 0.180 nan 8.380 nan 0.000 0.516 57 G N 0.402 109.204 108.800 0.003 0.000 2.175 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 57 G C -0.114 174.772 174.900 -0.024 0.000 0.982 57 G CA 0.240 45.337 45.100 -0.006 0.000 0.641 57 G HN 0.484 nan 8.290 nan 0.000 0.527 58 S N 0.566 116.234 115.700 -0.054 0.000 2.921 58 S HA 0.608 5.078 4.470 -0.000 0.000 0.244 58 S C 1.831 176.404 174.600 -0.046 0.000 1.291 58 S CA 1.096 59.253 58.200 -0.072 0.000 1.010 58 S CB 0.433 63.539 63.200 -0.156 0.000 1.255 58 S HN 1.277 nan 8.310 nan 0.000 0.492 59 R N 2.721 123.212 120.500 -0.016 0.000 2.120 59 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 59 R C 1.808 178.110 176.300 0.003 0.000 1.123 59 R CA 1.942 58.041 56.100 -0.000 0.000 0.975 59 R CB -1.241 29.062 30.300 0.007 0.000 0.866 59 R HN 0.817 nan 8.270 nan 0.000 0.446 60 E N 0.281 120.484 120.200 0.006 0.000 2.112 60 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 60 E C 0.186 176.792 176.600 0.011 0.000 0.979 60 E CA 1.367 57.773 56.400 0.010 0.000 0.814 60 E CB 0.194 29.912 29.700 0.030 0.000 0.762 60 E HN 0.670 nan 8.360 nan 0.000 0.460 61 T N -2.303 112.261 114.554 0.016 0.000 2.896 61 T HA 0.736 5.086 4.350 -0.000 0.000 0.297 61 T C -0.834 173.853 174.700 -0.022 0.000 1.108 61 T CA -0.739 61.376 62.100 0.025 0.000 1.004 61 T CB 1.923 70.843 68.868 0.087 0.000 1.159 61 T HN 0.085 nan 8.240 nan 0.000 0.499 62 A N 1.108 123.940 122.820 0.019 0.000 2.303 62 A HA 0.783 5.103 4.320 -0.000 0.000 0.320 62 A C -0.091 177.498 177.584 0.008 0.000 1.192 62 A CA -0.758 51.259 52.037 -0.033 0.000 0.821 62 A CB 1.197 20.316 19.000 0.199 0.000 1.188 62 A HN 0.940 nan 8.150 nan 0.000 0.492 63 S N 1.715 117.269 115.700 -0.243 0.000 2.647 63 S HA 0.674 5.144 4.470 -0.000 0.000 0.300 63 S C -1.604 173.002 174.600 0.010 0.000 1.129 63 S CA -0.301 57.924 58.200 0.042 0.000 1.029 63 S CB 0.260 63.559 63.200 0.164 0.000 1.007 63 S HN 0.463 nan 8.310 nan 0.000 0.484 64 Y N 2.633 123.094 120.300 0.269 0.000 2.341 64 Y HA 0.536 5.085 4.550 -0.000 0.000 0.337 64 Y C 0.056 176.061 175.900 0.176 0.000 1.014 64 Y CA -0.897 57.379 58.100 0.294 0.000 1.111 64 Y CB 1.526 40.145 38.460 0.265 0.000 1.194 64 Y HN 0.324 nan 8.280 nan 0.000 0.462 65 V N 5.761 125.826 119.914 0.251 0.000 2.347 65 V HA 0.378 4.498 4.120 -0.000 0.000 0.280 65 V C -0.486 175.638 176.094 0.050 0.000 1.021 65 V CA -0.684 61.620 62.300 0.008 0.000 0.847 65 V CB 0.753 32.460 31.823 -0.194 0.000 0.990 65 V HN 0.510 nan 8.190 nan 0.000 0.444 66 L N 4.239 125.476 121.223 0.024 0.000 2.334 66 L HA 0.762 5.101 4.340 -0.000 0.000 0.276 66 L C 0.274 177.087 176.870 -0.096 0.000 1.014 66 L CA 0.262 55.095 54.840 -0.011 0.000 0.815 66 L CB 2.146 44.207 42.059 0.005 0.000 1.268 66 L HN 0.611 nan 8.230 nan 0.000 0.428 67 T N 1.254 115.737 114.554 -0.119 0.000 2.906 67 T HA 0.603 4.953 4.350 -0.000 0.000 0.295 67 T C -1.303 173.259 174.700 -0.230 0.000 1.075 67 T CA -0.576 61.433 62.100 -0.152 0.000 1.005 67 T CB 1.148 69.964 68.868 -0.088 0.000 1.136 67 T HN 0.463 nan 8.240 nan 0.000 0.498 68 N N 1.059 119.606 118.700 -0.254 0.000 2.875 68 N HA 0.466 5.206 4.740 -0.000 0.000 0.253 68 N C 0.211 175.590 175.510 -0.219 0.000 1.296 68 N CA 0.946 53.772 53.050 -0.373 0.000 0.816 68 N CB 0.968 38.942 38.487 -0.854 0.000 1.504 68 N HN 1.076 nan 8.380 nan 0.000 0.582 69 G N 1.862 110.569 108.800 -0.155 0.000 2.531 69 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.274 69 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.274 69 G C 0.853 175.728 174.900 -0.042 0.000 1.159 69 G CA 0.688 45.738 45.100 -0.082 0.000 0.969 69 G HN 1.125 nan 8.290 nan 0.000 0.554 70 S N 0.528 116.227 115.700 -0.003 0.000 2.548 70 S HA 0.613 5.083 4.470 -0.000 0.000 0.215 70 S C 1.174 175.800 174.600 0.044 0.000 0.976 70 S CA 1.310 59.522 58.200 0.021 0.000 0.908 70 S CB 0.202 63.420 63.200 0.031 0.000 0.781 70 S HN 2.130 nan 8.310 nan 0.000 0.519 71 A N 2.105 124.952 122.820 0.046 0.000 2.409 71 A HA 0.618 4.938 4.320 -0.000 0.000 0.262 71 A C 0.284 177.846 177.584 -0.036 0.000 1.113 71 A CA -0.549 51.527 52.037 0.065 0.000 0.790 71 A CB 0.245 19.336 19.000 0.153 0.000 1.046 71 A HN 0.509 nan 8.150 nan 0.000 0.496 72 R N 2.885 123.407 120.500 0.038 0.000 2.514 72 R HA 0.531 4.871 4.340 -0.000 0.000 0.296 72 R C -2.018 174.452 176.300 0.284 0.000 1.012 72 R CA -0.451 55.667 56.100 0.030 0.000 0.897 72 R CB 0.808 31.133 30.300 0.042 0.000 1.184 72 R HN 0.547 nan 8.270 nan 0.000 0.440 73 F N 3.293 123.255 119.950 0.020 0.000 2.469 73 F HA 0.454 4.981 4.527 -0.000 0.000 0.332 73 F C 0.010 175.802 175.800 -0.014 0.000 1.103 73 F CA -1.293 56.738 58.000 0.052 0.000 0.979 73 F CB 2.161 41.099 39.000 -0.104 0.000 1.137 73 F HN 0.061 nan 8.300 nan 0.000 0.463 74 V N 5.115 125.183 119.914 0.258 0.000 2.378 74 V HA 0.396 4.516 4.120 -0.000 0.000 0.288 74 V C -0.289 175.971 176.094 0.276 0.000 1.016 74 V CA -0.666 61.723 62.300 0.149 0.000 0.840 74 V CB 1.666 33.519 31.823 0.050 0.000 0.994 74 V HN 0.484 nan 8.190 nan 0.000 0.431 75 L N 4.964 126.348 121.223 0.268 0.000 2.264 75 L HA 0.570 4.910 4.340 -0.000 0.000 0.287 75 L C 0.134 177.201 176.870 0.328 0.000 1.039 75 L CA -0.068 54.933 54.840 0.269 0.000 0.829 75 L CB 1.166 43.340 42.059 0.192 0.000 1.211 75 L HN 0.549 nan 8.230 nan 0.000 0.427 76 T N 1.026 115.753 114.554 0.288 0.000 2.823 76 T HA 0.475 4.825 4.350 -0.000 0.000 0.279 76 T C -0.277 174.526 174.700 0.171 0.000 0.998 76 T CA -0.579 61.678 62.100 0.262 0.000 0.994 76 T CB 1.940 70.993 68.868 0.308 0.000 0.960 76 T HN 0.467 nan 8.240 nan 0.000 0.448 77 S N 1.741 117.532 115.700 0.150 0.000 2.571 77 S HA 0.546 5.016 4.470 -0.000 0.000 0.284 77 S C -0.726 173.899 174.600 0.041 0.000 1.128 77 S CA -0.662 57.588 58.200 0.082 0.000 0.970 77 S CB 1.441 64.711 63.200 0.117 0.000 1.039 77 S HN 0.623 nan 8.310 nan 0.000 0.485 78 V N 7.587 127.485 119.914 -0.027 0.000 2.461 78 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 78 V C 0.851 176.927 176.094 -0.030 0.000 1.047 78 V CA -0.084 62.186 62.300 -0.051 0.000 0.955 78 V CB 0.516 32.261 31.823 -0.131 0.000 0.988 78 V HN 0.997 nan 8.190 nan 0.000 0.471 79 I N 4.622 125.184 120.570 -0.013 0.000 2.235 79 I HA 0.143 4.313 4.170 -0.000 0.000 0.241 79 I C 1.076 177.178 176.117 -0.025 0.000 1.085 79 I CA 0.780 62.079 61.300 -0.002 0.000 1.378 79 I CB -0.017 37.992 38.000 0.016 0.000 1.076 79 I HN 0.544 nan 8.210 nan 0.000 0.415 80 K N 1.947 122.321 120.400 -0.043 0.000 2.695 80 K HA 0.284 4.604 4.320 -0.000 0.000 0.255 80 K C -2.667 173.868 176.600 -0.109 0.000 1.016 80 K CA -1.600 54.651 56.287 -0.060 0.000 0.928 80 K CB 1.884 34.367 32.500 -0.029 0.000 1.235 80 K HN -0.201 nan 8.250 nan 0.000 0.467 81 P HA 0.052 nan 4.420 nan 0.000 0.267 81 P C -0.462 176.629 177.300 -0.347 0.000 1.205 81 P CA 0.078 62.927 63.100 -0.419 0.000 0.765 81 P CB 1.664 32.884 31.700 -0.799 0.000 0.828 82 A N 2.481 125.202 122.820 -0.165 0.000 2.591 82 A HA 0.265 4.584 4.320 -0.000 0.000 0.204 82 A C 0.791 178.468 177.584 0.155 0.000 1.410 82 A CA 0.540 52.606 52.037 0.049 0.000 1.065 82 A CB 0.029 19.051 19.000 0.036 0.000 1.362 82 A HN 0.589 nan 8.150 nan 0.000 0.566 83 T N -4.467 110.184 114.554 0.162 0.000 2.910 83 T HA 0.580 4.929 4.350 -0.000 0.000 0.287 83 T C -2.488 172.395 174.700 0.305 0.000 1.050 83 T CA -1.543 60.683 62.100 0.211 0.000 1.011 83 T CB 1.603 70.579 68.868 0.180 0.000 1.195 83 T HN -0.183 nan 8.240 nan 0.000 0.540 84 P HA -0.035 nan 4.420 nan 0.000 0.217 84 P C 1.220 178.721 177.300 0.334 0.000 1.150 84 P CA 0.763 64.013 63.100 0.251 0.000 0.832 84 P CB -0.006 31.793 31.700 0.166 0.000 0.787 85 W N 0.600 121.982 121.300 0.137 0.000 2.381 85 W HA -0.080 4.579 4.660 -0.000 0.000 0.301 85 W C 1.892 178.538 176.519 0.211 0.000 1.205 85 W CA 1.579 59.027 57.345 0.172 0.000 1.285 85 W CB -0.867 28.649 29.460 0.094 0.000 1.133 85 W HN -0.082 nan 8.180 nan 0.000 0.521 86 G N -0.341 108.489 108.800 0.050 0.000 2.402 86 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 86 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 86 G C 1.018 175.802 174.900 -0.193 0.000 1.162 86 G CA 1.268 46.274 45.100 -0.156 0.000 0.777 86 G HN 0.391 nan 8.290 nan 0.000 0.539 87 H N -1.181 117.888 119.070 -0.002 0.000 2.423 87 H HA 0.006 4.561 4.556 -0.000 0.000 0.297 87 H C 2.003 177.325 175.328 -0.011 0.000 1.075 87 H CA 1.406 57.455 56.048 0.000 0.000 1.342 87 H CB -0.140 29.647 29.762 0.042 0.000 1.395 87 H HN 0.381 nan 8.280 nan 0.000 0.530 88 F N 0.823 120.770 119.950 -0.005 0.000 2.113 88 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 88 F C 1.806 177.518 175.800 -0.145 0.000 1.103 88 F CA 1.145 59.115 58.000 -0.050 0.000 1.248 88 F CB -0.519 38.455 39.000 -0.044 0.000 0.999 88 F HN 0.039 nan 8.300 nan 0.000 0.475 89 L N 0.213 121.094 121.223 -0.569 0.000 1.989 89 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 89 L C 2.881 179.525 176.870 -0.377 0.000 1.071 89 L CA 1.393 55.856 54.840 -0.629 0.000 0.749 89 L CB -1.366 40.350 42.059 -0.571 0.000 0.890 89 L HN 0.290 nan 8.230 nan 0.000 0.431 90 A N -0.099 122.564 122.820 -0.262 0.000 1.908 90 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 90 A C 1.904 179.397 177.584 -0.151 0.000 1.181 90 A CA 2.197 54.133 52.037 -0.169 0.000 0.627 90 A CB -0.585 18.332 19.000 -0.137 0.000 0.818 90 A HN 0.381 nan 8.150 nan 0.000 0.445 91 D N -1.560 118.747 120.400 -0.155 0.000 2.117 91 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 91 D C 1.852 178.027 176.300 -0.208 0.000 0.982 91 D CA 1.332 55.245 54.000 -0.144 0.000 0.828 91 D CB -0.539 40.213 40.800 -0.081 0.000 0.967 91 D HN 0.600 nan 8.370 nan 0.000 0.464 92 H N 0.672 119.512 119.070 -0.385 0.000 2.353 92 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 92 H C 1.990 177.207 175.328 -0.185 0.000 1.090 92 H CA 0.975 56.844 56.048 -0.298 0.000 1.327 92 H CB -0.024 29.351 29.762 -0.645 0.000 1.383 92 H HN -0.038 nan 8.280 nan 0.000 0.508 93 V N 0.934 120.822 119.914 -0.044 0.000 2.427 93 V HA -0.196 3.923 4.120 -0.000 0.000 0.248 93 V C 2.961 178.990 176.094 -0.108 0.000 1.051 93 V CA 1.429 63.708 62.300 -0.036 0.000 1.048 93 V CB -1.033 30.763 31.823 -0.046 0.000 0.666 93 V HN 0.535 nan 8.190 nan 0.000 0.456 94 A N -0.412 122.320 122.820 -0.146 0.000 1.929 94 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 94 A C 2.282 179.727 177.584 -0.231 0.000 1.176 94 A CA 1.789 53.733 52.037 -0.154 0.000 0.628 94 A CB -0.342 18.580 19.000 -0.131 0.000 0.816 94 A HN 0.618 nan 8.150 nan 0.000 0.444 95 E N -1.602 118.376 120.200 -0.371 0.000 2.170 95 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 95 E C 1.258 177.382 176.600 -0.794 0.000 0.981 95 E CA 0.752 56.796 56.400 -0.593 0.000 0.830 95 E CB -0.018 29.225 29.700 -0.762 0.000 0.775 95 E HN 0.772 nan 8.360 nan 0.000 0.470 96 H N -1.008 117.774 119.070 -0.479 0.000 3.046 96 H HA 0.281 4.837 4.556 -0.000 0.000 0.262 96 H C 0.940 175.995 175.328 -0.455 0.000 1.044 96 H CA 0.533 56.154 56.048 -0.711 0.000 1.209 96 H CB 1.291 30.294 29.762 -1.266 0.000 1.507 96 H HN 0.250 nan 8.280 nan 0.000 0.507 97 G N 1.786 110.501 108.800 -0.142 0.000 2.796 97 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.571 97 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.571 97 G C -1.030 173.906 174.900 0.061 0.000 1.370 97 G CA -0.502 44.578 45.100 -0.033 0.000 0.856 97 G HN 0.217 nan 8.290 nan 0.000 0.538 98 D N 0.873 121.333 120.400 0.101 0.000 2.493 98 D HA 0.504 5.144 4.640 -0.000 0.000 0.240 98 D C 0.875 177.355 176.300 0.300 0.000 1.142 98 D CA 1.965 56.071 54.000 0.177 0.000 0.872 98 D CB 1.008 41.895 40.800 0.144 0.000 1.173 98 D HN 1.319 nan 8.370 nan 0.000 0.467 99 G N -0.167 108.844 108.800 0.352 0.000 2.506 99 G HA2 0.386 4.345 3.960 -0.000 0.000 0.292 99 G HA3 0.386 4.345 3.960 -0.000 0.000 0.292 99 G C -1.234 173.755 174.900 0.149 0.000 1.425 99 G CA -0.759 44.572 45.100 0.385 0.000 0.788 99 G HN 0.323 nan 8.290 nan 0.000 0.490 100 V N 0.833 120.681 119.914 -0.110 0.000 2.555 100 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 100 V C 1.467 177.453 176.094 -0.179 0.000 1.044 100 V CA 0.527 62.588 62.300 -0.398 0.000 1.026 100 V CB 1.151 32.649 31.823 -0.542 0.000 0.981 100 V HN 1.260 nan 8.190 nan 0.000 0.480 101 V N -0.401 119.405 119.914 -0.179 0.000 3.432 101 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 101 V C 0.024 176.111 176.094 -0.012 0.000 1.464 101 V CA 0.208 62.452 62.300 -0.094 0.000 1.046 101 V CB 0.662 32.433 31.823 -0.085 0.000 0.887 101 V HN 0.799 nan 8.190 nan 0.000 0.441 102 D N 0.559 120.922 120.400 -0.061 0.000 2.738 102 D HA 0.366 5.006 4.640 -0.000 0.000 0.218 102 D C -1.044 175.234 176.300 -0.037 0.000 1.345 102 D CA -0.197 53.786 54.000 -0.029 0.000 0.943 102 D CB 1.588 42.442 40.800 0.091 0.000 1.514 102 D HN 0.210 nan 8.370 nan 0.000 0.585 103 L N 2.796 123.998 121.223 -0.036 0.000 2.353 103 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 103 L C 0.584 177.645 176.870 0.318 0.000 1.085 103 L CA -0.811 54.101 54.840 0.119 0.000 0.938 103 L CB 0.885 42.997 42.059 0.089 0.000 1.312 103 L HN 0.461 nan 8.230 nan 0.000 0.429 104 A N 4.537 127.493 122.820 0.227 0.000 2.450 104 A HA 0.552 4.872 4.320 -0.000 0.000 0.255 104 A C -0.146 177.578 177.584 0.235 0.000 1.096 104 A CA -0.009 52.161 52.037 0.221 0.000 0.778 104 A CB 0.064 19.166 19.000 0.170 0.000 1.031 104 A HN 0.624 nan 8.150 nan 0.000 0.494 105 I N 1.809 122.510 120.570 0.218 0.000 2.404 105 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 105 I C 0.442 176.627 176.117 0.113 0.000 0.992 105 I CA -0.306 61.109 61.300 0.192 0.000 1.149 105 I CB 1.764 39.906 38.000 0.237 0.000 1.315 105 I HN 0.779 nan 8.210 nan 0.000 0.446 106 E N 6.219 126.470 120.200 0.085 0.000 2.289 106 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 106 E C -1.138 175.465 176.600 0.005 0.000 1.032 106 E CA -0.503 55.917 56.400 0.034 0.000 0.854 106 E CB 1.362 31.082 29.700 0.033 0.000 1.046 106 E HN 0.476 nan 8.360 nan 0.000 0.409 107 V N 1.714 121.604 119.914 -0.040 0.000 3.102 107 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 107 V C -2.314 173.725 176.094 -0.092 0.000 1.135 107 V CA -1.611 60.632 62.300 -0.095 0.000 1.022 107 V CB 1.683 33.399 31.823 -0.178 0.000 1.056 107 V HN 0.640 nan 8.190 nan 0.000 0.436 108 P HA 0.157 nan 4.420 nan 0.000 0.240 108 P C -0.264 176.985 177.300 -0.086 0.000 1.190 108 P CA 1.009 64.061 63.100 -0.081 0.000 0.781 108 P CB 0.369 32.024 31.700 -0.075 0.000 0.931 109 D N -0.694 119.637 120.400 -0.115 0.000 2.365 109 D HA 0.339 4.979 4.640 -0.000 0.000 0.235 109 D C 0.595 176.825 176.300 -0.116 0.000 1.368 109 D CA -0.483 53.457 54.000 -0.100 0.000 1.001 109 D CB 1.401 42.149 40.800 -0.087 0.000 1.364 109 D HN -0.182 nan 8.370 nan 0.000 0.577 110 A N 3.872 126.633 122.820 -0.098 0.000 2.067 110 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 110 A C 1.924 179.491 177.584 -0.029 0.000 1.158 110 A CA 0.979 52.965 52.037 -0.085 0.000 0.661 110 A CB 0.011 18.941 19.000 -0.117 0.000 0.801 110 A HN 0.552 nan 8.150 nan 0.000 0.452 111 R N -0.664 119.824 120.500 -0.021 0.000 2.075 111 R HA 0.096 4.435 4.340 -0.000 0.000 0.226 111 R C 2.508 178.845 176.300 0.063 0.000 1.114 111 R CA 0.987 57.109 56.100 0.036 0.000 0.972 111 R CB -0.373 29.937 30.300 0.017 0.000 0.869 111 R HN 0.455 nan 8.270 nan 0.000 0.437 112 A N 1.528 124.353 122.820 0.007 0.000 1.877 112 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 112 A C 2.377 179.970 177.584 0.015 0.000 1.186 112 A CA 1.702 53.745 52.037 0.009 0.000 0.620 112 A CB -0.663 18.310 19.000 -0.045 0.000 0.822 112 A HN 0.372 nan 8.150 nan 0.000 0.443 113 A N -1.356 121.403 122.820 -0.102 0.000 1.902 113 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 113 A C 2.151 179.841 177.584 0.176 0.000 1.181 113 A CA 1.725 53.641 52.037 -0.202 0.000 0.623 113 A CB -0.966 17.729 19.000 -0.508 0.000 0.818 113 A HN 0.772 nan 8.150 nan 0.000 0.443 114 H N -0.237 118.881 119.070 0.079 0.000 2.389 114 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 114 H C 2.227 177.642 175.328 0.145 0.000 1.081 114 H CA 1.434 57.558 56.048 0.127 0.000 1.345 114 H CB -0.021 29.785 29.762 0.075 0.000 1.393 114 H HN 0.424 nan 8.280 nan 0.000 0.520 115 A N 0.364 123.232 122.820 0.079 0.000 1.898 115 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 115 A C 2.286 179.917 177.584 0.078 0.000 1.181 115 A CA 1.219 53.274 52.037 0.030 0.000 0.620 115 A CB -1.169 17.885 19.000 0.089 0.000 0.819 115 A HN 0.606 nan 8.150 nan 0.000 0.442 116 Y N 0.637 120.975 120.300 0.063 0.000 2.181 116 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 116 Y C 2.639 178.597 175.900 0.097 0.000 1.146 116 Y CA 1.250 59.416 58.100 0.109 0.000 1.164 116 Y CB -0.417 38.125 38.460 0.137 0.000 0.982 116 Y HN 0.310 nan 8.280 nan 0.000 0.515 117 A N 0.292 123.290 122.820 0.298 0.000 1.877 117 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 117 A C 2.081 179.648 177.584 -0.027 0.000 1.186 117 A CA 1.851 53.952 52.037 0.106 0.000 0.620 117 A CB -0.884 18.212 19.000 0.160 0.000 0.822 117 A HN 0.466 nan 8.150 nan 0.000 0.443 118 I N 0.188 120.705 120.570 -0.088 0.000 2.394 118 I HA -0.156 4.013 4.170 -0.000 0.000 0.251 118 I C 2.860 178.928 176.117 -0.083 0.000 1.136 118 I CA 1.661 62.891 61.300 -0.116 0.000 1.425 118 I CB -1.850 36.015 38.000 -0.224 0.000 1.079 118 I HN 0.586 nan 8.210 nan 0.000 0.425 119 E N 0.244 120.404 120.200 -0.067 0.000 2.107 119 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 119 E C 1.598 178.075 176.600 -0.206 0.000 0.982 119 E CA 1.210 57.545 56.400 -0.108 0.000 0.809 119 E CB -1.083 28.567 29.700 -0.083 0.000 0.756 119 E HN 0.646 nan 8.360 nan 0.000 0.459 120 H N -1.501 117.393 119.070 -0.293 0.000 2.567 120 H HA 0.459 5.015 4.556 -0.000 0.000 0.294 120 H C 1.502 176.704 175.328 -0.210 0.000 1.050 120 H CA 0.477 56.353 56.048 -0.287 0.000 1.168 120 H CB 0.618 30.139 29.762 -0.401 0.000 1.422 120 H HN 0.542 nan 8.280 nan 0.000 0.562 121 G N -0.558 108.193 108.800 -0.082 0.000 2.307 121 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 121 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 121 G C 0.759 175.666 174.900 0.012 0.000 1.005 121 G CA -0.221 44.848 45.100 -0.051 0.000 0.634 121 G HN 0.668 nan 8.290 nan 0.000 0.496 122 A N 0.620 123.450 122.820 0.016 0.000 2.507 122 A HA 0.540 4.860 4.320 -0.000 0.000 0.235 122 A C 0.776 178.422 177.584 0.104 0.000 1.070 122 A CA 1.085 53.204 52.037 0.136 0.000 0.768 122 A CB 0.135 19.198 19.000 0.105 0.000 1.011 122 A HN 0.901 nan 8.150 nan 0.000 0.502 123 R N 1.973 122.562 120.500 0.149 0.000 2.207 123 R HA 0.334 4.674 4.340 -0.000 0.000 0.334 123 R C -0.006 176.367 176.300 0.121 0.000 1.013 123 R CA -0.004 56.157 56.100 0.103 0.000 0.858 123 R CB 0.620 30.974 30.300 0.089 0.000 1.094 123 R HN 0.754 nan 8.270 nan 0.000 0.457 124 S N 2.659 118.432 115.700 0.122 0.000 2.533 124 S HA 0.069 4.539 4.470 -0.000 0.000 0.282 124 S C 0.751 175.439 174.600 0.147 0.000 1.304 124 S CA -0.514 57.816 58.200 0.216 0.000 1.063 124 S CB 1.152 64.532 63.200 0.301 0.000 0.881 124 S HN 0.535 nan 8.310 nan 0.000 0.493 125 V N 3.824 123.821 119.914 0.139 0.000 3.570 125 V HA 0.512 4.632 4.120 -0.000 0.000 0.257 125 V C 0.494 176.603 176.094 0.025 0.000 1.272 125 V CA 0.831 63.164 62.300 0.055 0.000 1.079 125 V CB 0.251 32.090 31.823 0.027 0.000 0.829 125 V HN 0.988 nan 8.190 nan 0.000 0.454 126 A N -0.013 122.832 122.820 0.041 0.000 2.500 126 A HA 0.576 4.895 4.320 -0.000 0.000 0.291 126 A C -0.775 176.756 177.584 -0.089 0.000 1.048 126 A CA -0.574 51.459 52.037 -0.007 0.000 0.791 126 A CB 1.036 20.056 19.000 0.034 0.000 1.309 126 A HN 0.034 nan 8.150 nan 0.000 0.397 127 E N 1.744 121.895 120.200 -0.083 0.000 2.390 127 E HA 0.285 4.635 4.350 -0.000 0.000 0.261 127 E C -2.366 174.167 176.600 -0.111 0.000 1.076 127 E CA -1.514 54.774 56.400 -0.185 0.000 0.905 127 E CB 0.206 29.894 29.700 -0.020 0.000 0.984 127 E HN 0.349 nan 8.360 nan 0.000 0.427 128 P HA -0.050 nan 4.420 nan 0.000 0.261 128 P C -1.054 176.271 177.300 0.041 0.000 1.183 128 P CA 0.825 63.855 63.100 -0.117 0.000 0.761 128 P CB -0.116 31.532 31.700 -0.086 0.000 0.785 129 Y N -0.149 120.081 120.300 -0.116 0.000 2.609 129 Y HA 0.700 5.249 4.550 -0.000 0.000 0.342 129 Y C -0.587 175.262 175.900 -0.084 0.000 1.058 129 Y CA -1.544 56.502 58.100 -0.090 0.000 1.055 129 Y CB 1.380 39.784 38.460 -0.094 0.000 1.292 129 Y HN 0.243 nan 8.280 nan 0.000 0.476 130 E N 1.905 122.117 120.200 0.020 0.000 2.212 130 E HA 0.640 4.990 4.350 -0.000 0.000 0.268 130 E C -1.520 175.083 176.600 0.004 0.000 0.902 130 E CA -0.935 55.425 56.400 -0.068 0.000 0.779 130 E CB 2.751 32.429 29.700 -0.035 0.000 1.172 130 E HN 0.582 nan 8.360 nan 0.000 0.409 131 L N 2.453 123.640 121.223 -0.061 0.000 2.362 131 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 131 L C -0.462 176.399 176.870 -0.015 0.000 0.998 131 L CA -0.722 54.106 54.840 -0.020 0.000 0.820 131 L CB 1.724 43.747 42.059 -0.060 0.000 1.270 131 L HN 0.382 nan 8.230 nan 0.000 0.415 132 K N 2.321 122.737 120.400 0.025 0.000 2.464 132 K HA 0.564 4.884 4.320 -0.000 0.000 0.253 132 K C -1.839 174.804 176.600 0.071 0.000 0.933 132 K CA -0.476 55.843 56.287 0.053 0.000 0.801 132 K CB 2.444 34.965 32.500 0.036 0.000 1.271 132 K HN 0.720 nan 8.250 nan 0.000 0.430 133 D N 0.792 121.252 120.400 0.101 0.000 2.838 133 D HA -0.032 4.607 4.640 -0.000 0.000 0.334 133 D C 0.450 176.756 176.300 0.011 0.000 1.315 133 D CA -0.487 53.558 54.000 0.074 0.000 0.917 133 D CB 0.143 41.020 40.800 0.128 0.000 1.435 133 D HN 0.619 nan 8.370 nan 0.000 0.517 134 E N -0.571 119.569 120.200 -0.099 0.000 2.273 134 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 134 E C 0.643 177.033 176.600 -0.349 0.000 1.002 134 E CA 1.528 57.776 56.400 -0.255 0.000 0.828 134 E CB -0.715 28.759 29.700 -0.377 0.000 0.747 134 E HN 0.555 nan 8.360 nan 0.000 0.491 135 H N 0.092 119.153 119.070 -0.015 0.000 2.551 135 H HA 0.379 4.935 4.556 -0.000 0.000 0.271 135 H C 0.705 175.948 175.328 -0.141 0.000 0.984 135 H CA 0.092 56.047 56.048 -0.156 0.000 1.164 135 H CB 1.195 30.739 29.762 -0.363 0.000 1.437 135 H HN 0.386 nan 8.280 nan 0.000 0.550 136 G N -0.446 108.419 108.800 0.108 0.000 2.316 136 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.349 136 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.349 136 G C -0.907 174.128 174.900 0.226 0.000 1.274 136 G CA -0.618 44.571 45.100 0.148 0.000 1.018 136 G HN 0.104 nan 8.290 nan 0.000 0.486 137 T N -0.270 114.385 114.554 0.168 0.000 2.856 137 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 137 T C -0.487 174.233 174.700 0.034 0.000 1.008 137 T CA -0.403 61.747 62.100 0.083 0.000 0.997 137 T CB 1.940 70.826 68.868 0.030 0.000 0.992 137 T HN 1.102 nan 8.240 nan 0.000 0.454 138 V N 2.701 122.564 119.914 -0.086 0.000 2.709 138 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 138 V C -0.529 175.437 176.094 -0.214 0.000 1.062 138 V CA -0.851 61.337 62.300 -0.186 0.000 0.901 138 V CB 2.125 33.727 31.823 -0.368 0.000 1.003 138 V HN 0.741 nan 8.190 nan 0.000 0.425 139 V N 5.537 125.324 119.914 -0.211 0.000 2.398 139 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 139 V C -0.515 175.374 176.094 -0.343 0.000 1.026 139 V CA -0.577 61.571 62.300 -0.253 0.000 0.868 139 V CB 1.415 33.140 31.823 -0.163 0.000 0.982 139 V HN 0.488 nan 8.190 nan 0.000 0.443 140 L N 3.716 124.595 121.223 -0.572 0.000 2.333 140 L HA 0.998 5.338 4.340 -0.000 0.000 0.269 140 L C 0.173 176.728 176.870 -0.525 0.000 1.010 140 L CA -0.412 54.060 54.840 -0.613 0.000 0.818 140 L CB 1.668 43.186 42.059 -0.901 0.000 1.306 140 L HN 0.882 nan 8.230 nan 0.000 0.430 141 A N 1.396 124.059 122.820 -0.262 0.000 2.602 141 A HA 1.025 5.345 4.320 -0.000 0.000 0.290 141 A C -1.606 175.962 177.584 -0.026 0.000 1.114 141 A CA -0.065 51.868 52.037 -0.173 0.000 0.683 141 A CB 1.966 20.871 19.000 -0.159 0.000 1.281 141 A HN 1.056 nan 8.150 nan 0.000 0.416 142 A N 0.236 123.076 122.820 0.033 0.000 2.555 142 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 142 A C -0.764 176.945 177.584 0.208 0.000 1.060 142 A CA 0.081 52.194 52.037 0.126 0.000 0.710 142 A CB 0.584 19.623 19.000 0.065 0.000 1.282 142 A HN 2.149 nan 8.150 nan 0.000 0.399 143 I N -0.810 119.896 120.570 0.227 0.000 3.108 143 I HA 0.963 5.133 4.170 -0.000 0.000 0.312 143 I C 0.040 176.241 176.117 0.141 0.000 1.095 143 I CA -1.244 60.191 61.300 0.224 0.000 1.000 143 I CB 2.228 40.398 38.000 0.284 0.000 1.229 143 I HN 0.848 nan 8.210 nan 0.000 0.454 144 A N 2.159 125.047 122.820 0.113 0.000 2.306 144 A HA 0.705 5.025 4.320 -0.000 0.000 0.314 144 A C -0.107 177.426 177.584 -0.084 0.000 1.164 144 A CA -0.303 51.728 52.037 -0.008 0.000 0.822 144 A CB 1.316 20.319 19.000 0.005 0.000 1.130 144 A HN 0.900 nan 8.150 nan 0.000 0.496 145 T N -0.336 113.989 114.554 -0.381 0.000 2.644 145 T HA 0.586 4.936 4.350 -0.000 0.000 0.253 145 T C -0.269 173.783 174.700 -1.080 0.000 0.910 145 T CA -0.293 61.326 62.100 -0.802 0.000 1.066 145 T CB -0.062 68.213 68.868 -0.989 0.000 1.484 145 T HN 0.707 nan 8.240 nan 0.000 0.560 146 Y N 0.402 119.748 120.300 -1.591 0.000 2.757 146 Y HA 0.394 4.944 4.550 -0.000 0.000 0.344 146 Y C 1.373 176.949 175.900 -0.541 0.000 1.263 146 Y CA -0.193 57.056 58.100 -1.418 0.000 1.493 146 Y CB -0.799 36.687 38.460 -1.623 0.000 1.342 146 Y HN 1.053 nan 8.280 nan 0.000 0.627 147 G N 1.801 110.571 108.800 -0.051 0.000 2.651 147 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.315 147 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.315 147 G C 0.418 175.334 174.900 0.026 0.000 1.258 147 G CA 0.955 46.085 45.100 0.050 0.000 1.002 147 G HN 0.754 nan 8.290 nan 0.000 0.551 148 K N 1.324 121.768 120.400 0.074 0.000 2.437 148 K HA 0.400 4.720 4.320 -0.000 0.000 0.205 148 K C 0.678 177.344 176.600 0.111 0.000 1.026 148 K CA 0.549 56.936 56.287 0.166 0.000 1.153 148 K CB 0.368 33.082 32.500 0.356 0.000 0.863 148 K HN 0.484 nan 8.250 nan 0.000 0.502 149 T N 1.420 115.913 114.554 -0.102 0.000 2.909 149 T HA 0.402 4.752 4.350 -0.000 0.000 0.289 149 T C 0.060 174.554 174.700 -0.344 0.000 1.005 149 T CA -0.585 61.362 62.100 -0.255 0.000 1.084 149 T CB 1.006 69.570 68.868 -0.507 0.000 0.975 149 T HN 0.260 nan 8.240 nan 0.000 0.509 150 R N 0.580 120.907 120.500 -0.289 0.000 2.912 150 R HA 0.670 5.010 4.340 -0.000 0.000 0.262 150 R C -1.290 174.844 176.300 -0.276 0.000 1.057 150 R CA -1.117 54.846 56.100 -0.228 0.000 0.981 150 R CB 1.056 31.314 30.300 -0.070 0.000 1.201 150 R HN 0.488 nan 8.270 nan 0.000 0.484 151 H N 0.224 119.308 119.070 0.024 0.000 2.800 151 H HA 0.299 4.855 4.556 -0.000 0.000 0.322 151 H C -0.775 174.614 175.328 0.102 0.000 0.979 151 H CA -0.730 55.368 56.048 0.084 0.000 1.277 151 H CB 2.071 31.932 29.762 0.165 0.000 1.484 151 H HN 0.573 nan 8.280 nan 0.000 0.512 152 T N 5.073 119.744 114.554 0.195 0.000 2.794 152 T HA 0.288 4.637 4.350 -0.000 0.000 0.296 152 T C 0.965 175.738 174.700 0.122 0.000 0.949 152 T CA -0.546 61.621 62.100 0.113 0.000 1.101 152 T CB 0.457 69.356 68.868 0.050 0.000 0.905 152 T HN 0.284 nan 8.240 nan 0.000 0.516 153 L N 3.998 125.272 121.223 0.085 0.000 2.255 153 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 153 L C -0.372 176.477 176.870 -0.035 0.000 1.046 153 L CA -0.888 53.987 54.840 0.058 0.000 0.816 153 L CB 0.788 42.893 42.059 0.076 0.000 1.197 153 L HN 0.315 nan 8.230 nan 0.000 0.427 154 V N 1.989 121.882 119.914 -0.036 0.000 2.370 154 V HA 0.242 4.362 4.120 -0.000 0.000 0.283 154 V C -0.438 175.602 176.094 -0.090 0.000 1.023 154 V CA -0.438 61.807 62.300 -0.091 0.000 0.857 154 V CB 1.896 33.672 31.823 -0.078 0.000 0.985 154 V HN 0.636 nan 8.190 nan 0.000 0.443 155 D N 4.589 124.917 120.400 -0.120 0.000 2.472 155 D HA 0.315 4.955 4.640 -0.000 0.000 0.234 155 D C 0.810 177.055 176.300 -0.093 0.000 1.088 155 D CA -0.703 53.241 54.000 -0.094 0.000 0.882 155 D CB 0.850 41.592 40.800 -0.096 0.000 1.037 155 D HN 0.625 nan 8.370 nan 0.000 0.520 156 R N 1.333 121.798 120.500 -0.058 0.000 2.586 156 R HA 0.145 4.485 4.340 -0.000 0.000 0.336 156 R C 1.080 177.409 176.300 0.048 0.000 1.060 156 R CA -0.118 55.973 56.100 -0.016 0.000 1.079 156 R CB -0.494 29.798 30.300 -0.014 0.000 1.317 156 R HN 0.232 nan 8.270 nan 0.000 0.568 157 T N -2.635 111.927 114.554 0.013 0.000 2.849 157 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 157 T C 1.512 176.232 174.700 0.033 0.000 1.066 157 T CA 1.254 63.364 62.100 0.016 0.000 1.130 157 T CB -0.060 68.805 68.868 -0.005 0.000 0.864 157 T HN 0.419 nan 8.240 nan 0.000 0.481 158 G N -0.238 108.591 108.800 0.048 0.000 3.936 158 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 158 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 158 G C -0.744 174.230 174.900 0.123 0.000 1.121 158 G CA -0.603 44.532 45.100 0.058 0.000 0.899 158 G HN 0.588 nan 8.290 nan 0.000 0.542 159 Y N 1.063 121.355 120.300 -0.013 0.000 2.492 159 Y HA 0.459 5.009 4.550 -0.000 0.000 0.346 159 Y C -0.846 175.058 175.900 0.006 0.000 0.997 159 Y CA -1.319 56.782 58.100 0.001 0.000 1.025 159 Y CB 2.414 40.858 38.460 -0.026 0.000 1.263 159 Y HN 0.147 nan 8.280 nan 0.000 0.454 160 D N 1.968 122.013 120.400 -0.591 0.000 2.636 160 D HA 0.258 4.898 4.640 -0.000 0.000 0.270 160 D C 0.429 176.369 176.300 -0.600 0.000 1.430 160 D CA 0.013 53.763 54.000 -0.416 0.000 0.796 160 D CB -0.042 40.652 40.800 -0.176 0.000 1.117 160 D HN 0.734 nan 8.370 nan 0.000 0.480 161 G N 1.359 109.390 108.800 -1.282 0.000 2.510 161 G HA2 0.380 4.340 3.960 -0.000 0.000 0.280 161 G HA3 0.380 4.340 3.960 -0.000 0.000 0.280 161 G C -1.067 173.662 174.900 -0.285 0.000 1.386 161 G CA -0.897 43.637 45.100 -0.943 0.000 1.047 161 G HN -0.075 nan 8.290 nan 0.000 0.527 162 P HA -0.147 nan 4.420 nan 0.000 0.216 162 P C 0.361 177.814 177.300 0.255 0.000 1.150 162 P CA 1.893 65.048 63.100 0.091 0.000 0.837 162 P CB 0.215 31.984 31.700 0.116 0.000 0.786 163 Y N -1.985 118.413 120.300 0.164 0.000 3.241 163 Y HA 0.357 4.907 4.550 -0.000 0.000 0.158 163 Y C -0.686 175.092 175.900 -0.203 0.000 0.971 163 Y CA -0.393 57.677 58.100 -0.050 0.000 1.842 163 Y CB 0.422 38.677 38.460 -0.341 0.000 1.377 163 Y HN -0.299 nan 8.280 nan 0.000 0.281 164 L N 1.747 122.623 121.223 -0.579 0.000 2.518 164 L HA 0.486 4.825 4.340 -0.000 0.000 0.257 164 L C -2.751 174.023 176.870 -0.159 0.000 0.980 164 L CA -2.073 52.297 54.840 -0.783 0.000 0.837 164 L CB 2.722 44.244 42.059 -0.896 0.000 1.410 164 L HN -0.116 nan 8.230 nan 0.000 0.410 165 P HA 0.074 nan 4.420 nan 0.000 0.260 165 P C 0.605 177.997 177.300 0.153 0.000 1.172 165 P CA 1.177 64.347 63.100 0.117 0.000 0.760 165 P CB 0.543 32.268 31.700 0.042 0.000 0.773 166 G N 1.523 110.432 108.800 0.181 0.000 2.253 166 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.209 166 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.209 166 G C -0.417 174.493 174.900 0.018 0.000 0.997 166 G CA -0.553 44.594 45.100 0.078 0.000 0.640 166 G HN 0.411 nan 8.290 nan 0.000 0.496 167 Y N 0.783 121.136 120.300 0.088 0.000 2.334 167 Y HA 0.579 5.128 4.550 -0.000 0.000 0.328 167 Y C 0.800 176.783 175.900 0.139 0.000 1.130 167 Y CA -0.345 57.820 58.100 0.108 0.000 1.163 167 Y CB 1.921 40.493 38.460 0.187 0.000 1.207 167 Y HN 0.528 nan 8.280 nan 0.000 0.471 168 V N -0.032 120.032 119.914 0.249 0.000 2.815 168 V HA 0.938 5.058 4.120 -0.000 0.000 0.314 168 V C 0.065 176.286 176.094 0.211 0.000 1.064 168 V CA -1.561 60.867 62.300 0.213 0.000 0.952 168 V CB 1.181 33.104 31.823 0.166 0.000 1.020 168 V HN 0.930 nan 8.190 nan 0.000 0.439 169 A N 2.143 125.053 122.820 0.150 0.000 2.498 169 A HA 0.728 5.048 4.320 -0.000 0.000 0.239 169 A C 0.470 178.127 177.584 0.123 0.000 1.068 169 A CA 0.450 52.557 52.037 0.116 0.000 0.766 169 A CB -0.164 18.875 19.000 0.067 0.000 1.003 169 A HN 2.373 nan 8.150 nan 0.000 0.497 170 A N 0.925 123.814 122.820 0.115 0.000 2.498 170 A HA 0.810 5.129 4.320 -0.000 0.000 0.298 170 A C 0.058 177.683 177.584 0.068 0.000 1.075 170 A CA -0.032 52.064 52.037 0.098 0.000 0.714 170 A CB 1.180 20.265 19.000 0.141 0.000 1.299 170 A HN 2.251 nan 8.150 nan 0.000 0.407 171 A N 1.492 124.340 122.820 0.048 0.000 2.279 171 A HA 0.798 5.118 4.320 -0.000 0.000 0.303 171 A C -2.612 174.994 177.584 0.035 0.000 1.108 171 A CA -1.632 50.425 52.037 0.033 0.000 0.830 171 A CB -0.314 18.699 19.000 0.022 0.000 1.106 171 A HN 0.552 nan 8.150 nan 0.000 0.493 172 P HA 0.152 nan 4.420 nan 0.000 0.268 172 P C 0.625 177.933 177.300 0.014 0.000 1.204 172 P CA -0.042 63.065 63.100 0.011 0.000 0.768 172 P CB 0.387 32.080 31.700 -0.011 0.000 0.842 173 I N 1.865 122.445 120.570 0.016 0.000 2.208 173 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 173 I C 1.201 177.319 176.117 0.002 0.000 1.097 173 I CA 1.567 62.881 61.300 0.023 0.000 1.363 173 I CB -0.146 37.866 38.000 0.020 0.000 1.051 173 I HN 0.223 nan 8.210 nan 0.000 0.413 174 V N -3.725 116.169 119.914 -0.033 0.000 3.160 174 V HA 0.435 4.555 4.120 -0.000 0.000 0.310 174 V C -0.318 175.753 176.094 -0.039 0.000 1.181 174 V CA -1.113 61.165 62.300 -0.036 0.000 1.047 174 V CB 1.804 33.586 31.823 -0.070 0.000 1.068 174 V HN -0.081 nan 8.190 nan 0.000 0.441 175 E N 2.032 122.212 120.200 -0.032 0.000 2.376 175 E HA 0.335 4.684 4.350 -0.000 0.000 0.266 175 E C -2.332 174.239 176.600 -0.048 0.000 1.009 175 E CA -1.144 55.236 56.400 -0.033 0.000 0.902 175 E CB 1.194 30.880 29.700 -0.024 0.000 0.972 175 E HN 0.640 nan 8.360 nan 0.000 0.439 176 P HA 0.112 nan 4.420 nan 0.000 0.272 176 P C -2.325 174.938 177.300 -0.063 0.000 1.230 176 P CA -0.878 62.178 63.100 -0.073 0.000 0.788 176 P CB -0.132 31.519 31.700 -0.081 0.000 0.949 177 P HA 0.059 nan 4.420 nan 0.000 0.272 177 P C 0.215 177.494 177.300 -0.035 0.000 1.230 177 P CA -0.199 62.872 63.100 -0.048 0.000 0.788 177 P CB 0.677 32.346 31.700 -0.051 0.000 0.949 178 A N 1.042 123.860 122.820 -0.003 0.000 1.933 178 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 178 A C 1.297 178.910 177.584 0.049 0.000 1.175 178 A CA 1.255 53.301 52.037 0.015 0.000 0.628 178 A CB -0.949 18.065 19.000 0.023 0.000 0.814 178 A HN 0.781 nan 8.150 nan 0.000 0.444 179 H N -0.348 118.696 119.070 -0.043 0.000 2.505 179 H HA 0.450 5.006 4.556 -0.000 0.000 0.338 179 H C -0.338 174.953 175.328 -0.061 0.000 1.057 179 H CA -0.918 55.104 56.048 -0.044 0.000 1.202 179 H CB 0.689 30.432 29.762 -0.032 0.000 1.466 179 H HN 0.299 nan 8.280 nan 0.000 0.499 180 R N 3.577 123.734 120.500 -0.572 0.000 2.483 180 R HA -0.058 4.282 4.340 -0.000 0.000 0.329 180 R C 1.070 176.990 176.300 -0.632 0.000 0.961 180 R CA 0.811 56.603 56.100 -0.513 0.000 1.041 180 R CB 0.421 30.491 30.300 -0.384 0.000 0.930 180 R HN 0.849 nan 8.270 nan 0.000 0.413 181 T N 2.479 116.807 114.554 -0.377 0.000 2.699 181 T HA -0.129 4.220 4.350 -0.000 0.000 0.268 181 T C 0.542 175.268 174.700 0.043 0.000 1.036 181 T CA 1.339 63.353 62.100 -0.143 0.000 1.147 181 T CB -0.588 68.250 68.868 -0.051 0.000 0.862 181 T HN 0.589 nan 8.240 nan 0.000 0.446 182 F N -0.533 119.345 119.950 -0.120 0.000 2.711 182 F HA 0.603 5.129 4.527 -0.000 0.000 0.313 182 F C 0.379 176.124 175.800 -0.092 0.000 1.141 182 F CA -1.052 56.903 58.000 -0.075 0.000 0.941 182 F CB 1.572 40.559 39.000 -0.023 0.000 1.349 182 F HN -0.001 nan 8.300 nan 0.000 0.464 183 Q N 0.870 120.768 119.800 0.163 0.000 2.081 183 Q HA 0.755 5.094 4.340 -0.000 0.000 0.220 183 Q C -0.576 175.477 176.000 0.088 0.000 0.775 183 Q CA 0.168 55.995 55.803 0.040 0.000 0.983 183 Q CB 1.613 30.348 28.738 -0.005 0.000 1.188 183 Q HN 1.175 nan 8.270 nan 0.000 0.458 184 A N 0.769 123.693 122.820 0.172 0.000 2.586 184 A HA 0.588 4.907 4.320 -0.000 0.000 0.291 184 A C -1.779 175.894 177.584 0.148 0.000 1.062 184 A CA -0.802 51.314 52.037 0.131 0.000 0.666 184 A CB 0.694 19.739 19.000 0.074 0.000 1.281 184 A HN 0.237 nan 8.150 nan 0.000 0.421 185 I N 1.458 122.110 120.570 0.137 0.000 2.297 185 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 185 I C 0.814 176.993 176.117 0.103 0.000 1.033 185 I CA 0.045 61.431 61.300 0.145 0.000 1.253 185 I CB 1.370 39.492 38.000 0.203 0.000 1.396 185 I HN 0.976 nan 8.210 nan 0.000 0.476 186 D N 5.132 125.577 120.400 0.075 0.000 2.103 186 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 186 D C 0.362 176.797 176.300 0.225 0.000 0.978 186 D CA 1.335 55.407 54.000 0.120 0.000 0.829 186 D CB 0.399 41.283 40.800 0.139 0.000 0.981 186 D HN 0.651 nan 8.370 nan 0.000 0.464 187 H N -3.131 116.041 119.070 0.170 0.000 3.003 187 H HA 0.403 4.959 4.556 -0.000 0.000 0.327 187 H C -1.573 173.837 175.328 0.138 0.000 1.353 187 H CA -1.142 55.005 56.048 0.166 0.000 1.142 187 H CB 0.314 30.227 29.762 0.251 0.000 1.864 187 H HN 0.022 nan 8.280 nan 0.000 0.529 188 C N 1.801 121.288 119.300 0.312 0.000 2.364 188 C HA 0.519 4.979 4.460 -0.000 0.000 0.324 188 C C 0.089 175.126 174.990 0.077 0.000 1.234 188 C CA -0.711 58.393 59.018 0.142 0.000 1.417 188 C CB 0.818 28.713 27.740 0.258 0.000 2.101 188 C HN 0.516 nan 8.230 nan 0.000 0.466 189 V N 2.920 122.702 119.914 -0.219 0.000 2.427 189 V HA 0.773 4.893 4.120 -0.000 0.000 0.286 189 V C 0.737 176.631 176.094 -0.333 0.000 1.034 189 V CA 0.078 62.215 62.300 -0.271 0.000 0.893 189 V CB 1.564 33.131 31.823 -0.427 0.000 0.982 189 V HN 1.078 nan 8.190 nan 0.000 0.452 190 G N 2.643 111.223 108.800 -0.366 0.000 2.388 190 G HA2 0.523 4.482 3.960 -0.000 0.000 0.330 190 G HA3 0.523 4.482 3.960 -0.000 0.000 0.330 190 G C -0.725 173.749 174.900 -0.710 0.000 1.142 190 G CA -0.561 44.108 45.100 -0.719 0.000 0.908 190 G HN 0.561 nan 8.290 nan 0.000 0.473 191 N N 0.112 118.334 118.700 -0.797 0.000 2.424 191 N HA 0.558 5.298 4.740 -0.000 0.000 0.271 191 N C 0.014 175.232 175.510 -0.486 0.000 0.985 191 N CA -0.375 52.315 53.050 -0.600 0.000 0.921 191 N CB 2.023 40.026 38.487 -0.808 0.000 1.149 191 N HN 0.526 nan 8.380 nan 0.000 0.492 192 V N -0.619 119.115 119.914 -0.301 0.000 3.113 192 V HA 0.682 4.802 4.120 -0.000 0.000 0.316 192 V C 0.236 176.317 176.094 -0.022 0.000 1.125 192 V CA -0.967 61.243 62.300 -0.150 0.000 1.026 192 V CB 1.475 33.257 31.823 -0.067 0.000 1.080 192 V HN 0.394 nan 8.190 nan 0.000 0.444 193 E N 1.048 121.276 120.200 0.047 0.000 2.410 193 E HA 0.376 4.726 4.350 -0.000 0.000 0.255 193 E C -0.276 176.352 176.600 0.047 0.000 1.194 193 E CA -0.387 56.046 56.400 0.055 0.000 0.955 193 E CB 0.328 30.072 29.700 0.072 0.000 0.988 193 E HN 0.784 nan 8.360 nan 0.000 0.461 194 L N 1.234 122.477 121.223 0.034 0.000 2.540 194 L HA 0.234 4.574 4.340 -0.000 0.000 0.276 194 L C 1.153 178.040 176.870 0.028 0.000 1.212 194 L CA 1.795 56.649 54.840 0.024 0.000 0.893 194 L CB -0.320 41.748 42.059 0.015 0.000 1.138 194 L HN 0.669 nan 8.230 nan 0.000 0.491 195 G N 3.820 112.635 108.800 0.025 0.000 2.176 195 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 195 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 195 G C 1.019 175.936 174.900 0.028 0.000 0.979 195 G CA 0.408 45.520 45.100 0.020 0.000 0.641 195 G HN 0.620 nan 8.290 nan 0.000 0.530 196 R N -0.432 120.106 120.500 0.063 0.000 2.362 196 R HA 0.386 4.726 4.340 -0.000 0.000 0.227 196 R C 2.198 178.601 176.300 0.172 0.000 0.905 196 R CA 0.454 56.616 56.100 0.102 0.000 1.067 196 R CB -0.421 29.998 30.300 0.198 0.000 1.078 196 R HN 0.628 nan 8.270 nan 0.000 0.516 197 M N 1.310 120.985 119.600 0.126 0.000 2.059 197 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 197 M C 1.034 177.425 176.300 0.152 0.000 1.072 197 M CA 2.032 57.418 55.300 0.143 0.000 1.117 197 M CB -0.202 32.445 32.600 0.080 0.000 1.320 197 M HN 0.099 nan 8.290 nan 0.000 0.408 198 N N -0.124 118.626 118.700 0.083 0.000 2.223 198 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 198 N C 1.671 177.208 175.510 0.046 0.000 1.016 198 N CA 1.476 54.563 53.050 0.063 0.000 0.863 198 N CB -0.209 38.291 38.487 0.022 0.000 0.983 198 N HN 0.538 nan 8.380 nan 0.000 0.429 199 E N 0.262 120.452 120.200 -0.017 0.000 2.051 199 E HA -0.182 4.167 4.350 -0.000 0.000 0.192 199 E C 1.276 177.764 176.600 -0.187 0.000 0.991 199 E CA 1.083 57.383 56.400 -0.166 0.000 0.799 199 E CB -0.055 29.454 29.700 -0.317 0.000 0.748 199 E HN 0.461 nan 8.360 nan 0.000 0.449 200 W N 0.460 121.821 121.300 0.102 0.000 2.476 200 W HA -0.082 4.578 4.660 -0.000 0.000 0.281 200 W C 2.386 179.100 176.519 0.324 0.000 1.230 200 W CA 0.965 58.411 57.345 0.169 0.000 1.287 200 W CB -0.118 29.443 29.460 0.169 0.000 1.108 200 W HN 0.105 nan 8.180 nan 0.000 0.567 201 V N -1.574 118.605 119.914 0.442 0.000 2.515 201 V HA -0.015 4.105 4.120 -0.000 0.000 0.250 201 V C 1.943 178.222 176.094 0.308 0.000 1.058 201 V CA 2.203 64.746 62.300 0.404 0.000 1.064 201 V CB -1.529 30.444 31.823 0.251 0.000 0.675 201 V HN 0.151 nan 8.190 nan 0.000 0.461 202 G N -0.381 108.534 108.800 0.191 0.000 2.404 202 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 202 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 202 G C 1.477 176.433 174.900 0.093 0.000 1.174 202 G CA 1.000 46.161 45.100 0.102 0.000 0.780 202 G HN 0.596 nan 8.290 nan 0.000 0.537 203 F N 0.601 120.508 119.950 -0.072 0.000 2.120 203 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 203 F C 2.387 178.066 175.800 -0.201 0.000 1.095 203 F CA 1.584 59.478 58.000 -0.176 0.000 1.249 203 F CB -0.163 38.690 39.000 -0.245 0.000 0.995 203 F HN 0.224 nan 8.300 nan 0.000 0.480 204 Y N 0.127 120.493 120.300 0.110 0.000 2.314 204 Y HA -0.154 4.395 4.550 -0.000 0.000 0.293 204 Y C 2.365 178.132 175.900 -0.222 0.000 1.129 204 Y CA 1.070 59.076 58.100 -0.155 0.000 1.201 204 Y CB -0.604 37.940 38.460 0.139 0.000 0.999 204 Y HN 0.071 nan 8.280 nan 0.000 0.541 205 N N 0.394 119.149 118.700 0.092 0.000 2.084 205 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 205 N C 2.152 177.642 175.510 -0.033 0.000 1.030 205 N CA 2.032 55.125 53.050 0.071 0.000 0.849 205 N CB -0.404 38.138 38.487 0.091 0.000 1.012 205 N HN 0.432 nan 8.380 nan 0.000 0.423 206 K N 0.663 121.004 120.400 -0.099 0.000 2.044 206 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 206 K C 2.241 178.719 176.600 -0.202 0.000 1.049 206 K CA 1.093 57.318 56.287 -0.103 0.000 0.945 206 K CB -0.959 31.486 32.500 -0.092 0.000 0.724 206 K HN 0.049 nan 8.250 nan 0.000 0.440 207 V N 0.600 120.237 119.914 -0.461 0.000 2.719 207 V HA 0.005 4.125 4.120 -0.000 0.000 0.252 207 V C 2.195 177.896 176.094 -0.656 0.000 1.065 207 V CA 1.644 63.596 62.300 -0.580 0.000 1.086 207 V CB -0.261 30.934 31.823 -1.046 0.000 0.700 207 V HN 0.552 nan 8.190 nan 0.000 0.467 208 M N -1.202 117.919 119.600 -0.799 0.000 2.279 208 M HA 0.364 4.843 4.480 -0.000 0.000 0.306 208 M C 1.366 177.304 176.300 -0.604 0.000 0.965 208 M CA 0.801 55.324 55.300 -1.295 0.000 1.038 208 M CB 1.407 33.009 32.600 -1.663 0.000 1.636 208 M HN 0.381 nan 8.290 nan 0.000 0.574 209 G N 1.490 110.152 108.800 -0.230 0.000 2.147 209 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 209 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 209 G C -0.217 174.824 174.900 0.235 0.000 1.005 209 G CA -0.328 44.789 45.100 0.028 0.000 0.713 209 G HN 0.297 nan 8.290 nan 0.000 0.515 210 F N 1.730 121.668 119.950 -0.020 0.000 2.418 210 F HA 0.595 5.122 4.527 -0.000 0.000 0.341 210 F C 1.355 177.178 175.800 0.039 0.000 1.120 210 F CA -0.451 57.559 58.000 0.016 0.000 1.232 210 F CB 1.050 40.081 39.000 0.053 0.000 1.175 210 F HN 0.244 nan 8.300 nan 0.000 0.569 211 T N -0.328 114.342 114.554 0.192 0.000 2.932 211 T HA 0.510 4.860 4.350 -0.000 0.000 0.289 211 T C -0.431 174.336 174.700 0.112 0.000 1.039 211 T CA -1.183 60.994 62.100 0.128 0.000 1.024 211 T CB 1.253 70.168 68.868 0.078 0.000 1.090 211 T HN 0.289 nan 8.240 nan 0.000 0.496 212 N N 1.299 120.062 118.700 0.104 0.000 2.518 212 N HA 0.368 5.107 4.740 -0.000 0.000 0.266 212 N C -0.007 175.558 175.510 0.092 0.000 1.196 212 N CA -0.151 52.959 53.050 0.100 0.000 0.947 212 N CB 0.191 38.727 38.487 0.081 0.000 1.098 212 N HN 0.611 nan 8.380 nan 0.000 0.450 213 M N 1.255 120.924 119.600 0.114 0.000 2.197 213 M HA 0.141 4.621 4.480 -0.000 0.000 0.305 213 M C 1.544 177.946 176.300 0.171 0.000 1.162 213 M CA -0.377 55.004 55.300 0.135 0.000 1.099 213 M CB 0.793 33.504 32.600 0.185 0.000 1.430 213 M HN 0.540 nan 8.290 nan 0.000 0.481 214 K N -0.209 120.300 120.400 0.181 0.000 2.167 214 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 214 K C -0.185 176.639 176.600 0.374 0.000 1.052 214 K CA 0.841 57.272 56.287 0.239 0.000 0.956 214 K CB -0.221 32.390 32.500 0.185 0.000 0.735 214 K HN 0.397 nan 8.250 nan 0.000 0.451 215 E N 1.486 121.866 120.200 0.300 0.000 2.606 215 E HA 0.065 4.414 4.350 -0.000 0.000 0.248 215 E C -0.635 176.184 176.600 0.365 0.000 1.005 215 E CA 0.503 57.085 56.400 0.305 0.000 0.946 215 E CB -0.157 29.788 29.700 0.409 0.000 0.928 215 E HN 0.379 nan 8.360 nan 0.000 0.494 216 F N -0.583 119.453 119.950 0.143 0.000 2.713 216 F HA 0.659 5.185 4.527 -0.000 0.000 0.311 216 F C -1.556 174.308 175.800 0.107 0.000 1.141 216 F CA -1.434 56.625 58.000 0.098 0.000 0.939 216 F CB 1.104 40.147 39.000 0.072 0.000 1.325 216 F HN -0.010 nan 8.300 nan 0.000 0.453 217 V N 2.285 122.302 119.914 0.172 0.000 2.376 217 V HA 0.795 4.915 4.120 -0.000 0.000 0.287 217 V C 0.173 176.373 176.094 0.177 0.000 1.015 217 V CA 0.179 62.514 62.300 0.057 0.000 0.834 217 V CB 0.417 32.271 31.823 0.053 0.000 1.001 217 V HN 1.258 nan 8.190 nan 0.000 0.428 218 G N 2.213 111.122 108.800 0.183 0.000 3.211 218 G HA2 0.527 4.487 3.960 -0.000 0.000 0.167 218 G HA3 0.527 4.487 3.960 -0.000 0.000 0.167 218 G C 0.694 175.652 174.900 0.096 0.000 1.212 218 G CA 0.594 45.831 45.100 0.228 0.000 0.928 218 G HN 0.570 nan 8.290 nan 0.000 0.607 219 D N -0.879 119.580 120.400 0.099 0.000 2.355 219 D HA -0.266 4.374 4.640 -0.000 0.000 0.192 219 D C 2.060 178.357 176.300 -0.004 0.000 1.014 219 D CA 4.252 58.273 54.000 0.036 0.000 0.862 219 D CB -1.724 39.104 40.800 0.047 0.000 0.986 219 D HN 0.740 nan 8.370 nan 0.000 0.456 220 D N -0.498 119.911 120.400 0.015 0.000 2.120 220 D HA 0.108 4.748 4.640 -0.000 0.000 0.191 220 D C 2.610 178.885 176.300 -0.040 0.000 0.994 220 D CA 3.714 57.706 54.000 -0.012 0.000 0.838 220 D CB -1.207 nan 40.800 nan 0.000 0.976 220 D HN 1.340 nan 8.370 nan 0.000 0.447 221 I N 0.963 121.541 120.570 0.015 0.000 2.127 221 I HA 0.256 4.426 4.170 -0.000 0.000 0.241 221 I C 3.189 179.247 176.117 -0.099 0.000 1.075 221 I CA 2.858 64.184 61.300 0.042 0.000 1.334 221 I CB -1.691 nan 38.000 nan 0.000 1.040 221 I HN 0.698 nan 8.210 nan 0.000 0.405 222 A N 1.015 123.766 122.820 -0.115 0.000 1.852 222 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 222 A C 2.348 179.831 177.584 -0.169 0.000 1.215 222 A CA 3.308 55.256 52.037 -0.148 0.000 0.641 222 A CB -1.833 17.116 19.000 -0.085 0.000 0.838 222 A HN 1.248 nan 8.150 nan 0.000 0.450 223 T N -3.011 111.451 114.554 -0.152 0.000 3.361 223 T HA 0.471 4.821 4.350 -0.000 0.000 0.251 223 T C 0.731 175.270 174.700 -0.267 0.000 1.131 223 T CA 1.539 63.538 62.100 -0.168 0.000 1.001 223 T CB 0.009 68.803 68.868 -0.122 0.000 1.003 223 T HN 0.784 nan 8.240 nan 0.000 0.558 224 E N -0.256 119.704 120.200 -0.400 0.000 2.583 224 E HA 0.300 4.650 4.350 -0.000 0.000 0.204 224 E C 1.098 177.111 176.600 -0.978 0.000 0.860 224 E CA -0.196 55.763 56.400 -0.735 0.000 1.473 224 E CB -0.323 28.790 29.700 -0.978 0.000 1.469 224 E HN 0.673 nan 8.360 nan 0.000 0.788 225 Y N 0.238 120.319 120.300 -0.366 0.000 2.736 225 Y HA 0.119 4.669 4.550 -0.000 0.000 0.272 225 Y C 2.907 178.687 175.900 -0.200 0.000 1.118 225 Y CA 0.707 58.605 58.100 -0.336 0.000 1.248 225 Y CB 1.019 39.369 38.460 -0.183 0.000 1.437 225 Y HN 0.299 nan 8.280 nan 0.000 0.481 226 S N 0.754 116.318 115.700 -0.227 0.000 2.439 226 S HA 0.257 4.727 4.470 -0.000 0.000 0.224 226 S C 1.586 175.984 174.600 -0.337 0.000 1.029 226 S CA 0.414 58.249 58.200 -0.607 0.000 0.946 226 S CB -0.030 62.344 63.200 -1.377 0.000 0.797 226 S HN 0.594 nan 8.310 nan 0.000 0.504 227 A N 0.049 122.736 122.820 -0.222 0.000 2.860 227 A HA 0.010 4.330 4.320 -0.000 0.000 0.267 227 A C 0.116 177.622 177.584 -0.129 0.000 1.421 227 A CA 1.039 52.996 52.037 -0.133 0.000 0.831 227 A CB -2.675 16.284 19.000 -0.068 0.000 1.041 227 A HN 1.684 nan 8.150 nan 0.000 0.623 228 L N -4.972 116.141 121.223 -0.183 0.000 2.612 228 L HA 0.927 5.267 4.340 -0.000 0.000 0.256 228 L C -0.659 176.137 176.870 -0.124 0.000 0.949 228 L CA -0.910 53.848 54.840 -0.137 0.000 0.867 228 L CB 1.267 43.244 42.059 -0.137 0.000 1.417 228 L HN 0.196 nan 8.230 nan 0.000 0.414 229 M N 1.856 121.423 119.600 -0.056 0.000 2.508 229 M HA 0.745 5.225 4.480 -0.000 0.000 0.327 229 M C -0.534 175.776 176.300 0.017 0.000 1.160 229 M CA -0.527 54.770 55.300 -0.006 0.000 0.980 229 M CB 2.131 34.742 32.600 0.017 0.000 1.693 229 M HN 0.847 nan 8.290 nan 0.000 0.452 230 S N 2.133 117.875 115.700 0.070 0.000 2.543 230 S HA 0.583 5.053 4.470 -0.000 0.000 0.271 230 S C -1.572 173.103 174.600 0.124 0.000 1.148 230 S CA -0.805 57.435 58.200 0.067 0.000 0.914 230 S CB 1.664 64.890 63.200 0.044 0.000 1.096 230 S HN 0.701 nan 8.310 nan 0.000 0.471 231 K N 2.027 122.477 120.400 0.084 0.000 2.385 231 K HA 0.760 5.080 4.320 -0.000 0.000 0.248 231 K C -1.542 175.085 176.600 0.045 0.000 0.955 231 K CA -0.957 55.392 56.287 0.104 0.000 0.816 231 K CB 2.226 34.784 32.500 0.097 0.000 1.250 231 K HN 0.404 nan 8.250 nan 0.000 0.434 232 V N 2.260 122.205 119.914 0.052 0.000 2.483 232 V HA 0.294 4.414 4.120 -0.000 0.000 0.297 232 V C -0.328 175.815 176.094 0.082 0.000 1.027 232 V CA -1.011 61.287 62.300 -0.004 0.000 0.855 232 V CB 1.442 33.182 31.823 -0.138 0.000 0.995 232 V HN 0.603 nan 8.190 nan 0.000 0.424 233 V N 1.958 121.944 119.914 0.119 0.000 2.713 233 V HA 1.066 5.186 4.120 -0.000 0.000 0.307 233 V C 0.106 176.202 176.094 0.003 0.000 1.052 233 V CA -0.350 62.051 62.300 0.169 0.000 0.967 233 V CB 1.438 33.486 31.823 0.375 0.000 1.019 233 V HN 1.310 nan 8.190 nan 0.000 0.459 234 A N 2.575 125.306 122.820 -0.149 0.000 2.606 234 A HA 0.689 5.008 4.320 -0.000 0.000 0.293 234 A C -0.625 176.483 177.584 -0.794 0.000 1.082 234 A CA -0.378 51.355 52.037 -0.506 0.000 0.685 234 A CB 1.487 20.343 19.000 -0.240 0.000 1.284 234 A HN 1.146 nan 8.150 nan 0.000 0.408 235 D N 0.334 120.084 120.400 -1.083 0.000 2.447 235 D HA 0.313 4.953 4.640 -0.000 0.000 0.265 235 D C 1.235 177.362 176.300 -0.288 0.000 1.250 235 D CA 0.271 53.812 54.000 -0.765 0.000 1.046 235 D CB 0.677 41.104 40.800 -0.622 0.000 1.095 235 D HN 0.581 nan 8.370 nan 0.000 0.555 236 G N -0.822 107.901 108.800 -0.128 0.000 2.418 236 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 236 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 236 G C 1.539 176.393 174.900 -0.077 0.000 1.158 236 G CA 1.789 46.850 45.100 -0.066 0.000 0.771 236 G HN 0.710 nan 8.290 nan 0.000 0.545 237 T N -1.689 112.812 114.554 -0.089 0.000 3.118 237 T HA 0.210 4.560 4.350 -0.000 0.000 0.260 237 T C 1.382 176.025 174.700 -0.095 0.000 1.139 237 T CA 0.580 62.634 62.100 -0.076 0.000 1.085 237 T CB -0.022 68.809 68.868 -0.062 0.000 0.934 237 T HN 0.315 nan 8.240 nan 0.000 0.518 238 L N -0.589 120.549 121.223 -0.142 0.000 4.429 238 L HA -0.213 4.127 4.340 -0.000 0.000 0.422 238 L C 1.511 178.300 176.870 -0.136 0.000 1.149 238 L CA 1.179 55.931 54.840 -0.147 0.000 0.972 238 L CB -1.484 40.521 42.059 -0.090 0.000 2.059 238 L HN 0.358 nan 8.230 nan 0.000 0.870 239 K N -0.902 119.412 120.400 -0.144 0.000 2.044 239 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 239 K C 0.523 177.036 176.600 -0.146 0.000 1.049 239 K CA 1.069 57.293 56.287 -0.106 0.000 0.945 239 K CB 0.288 32.743 32.500 -0.074 0.000 0.724 239 K HN 0.126 nan 8.250 nan 0.000 0.440 240 V N 3.001 122.757 119.914 -0.264 0.000 2.432 240 V HA 0.150 4.269 4.120 -0.000 0.000 0.271 240 V C -0.410 175.314 176.094 -0.617 0.000 1.046 240 V CA -0.088 61.956 62.300 -0.427 0.000 0.945 240 V CB 1.069 32.618 31.823 -0.456 0.000 0.992 240 V HN 0.151 nan 8.190 nan 0.000 0.471 241 K N 5.150 125.246 120.400 -0.507 0.000 2.426 241 K HA 0.584 4.904 4.320 -0.000 0.000 0.254 241 K C -1.269 175.193 176.600 -0.230 0.000 0.936 241 K CA -0.297 55.800 56.287 -0.316 0.000 0.801 241 K CB 1.946 34.479 32.500 0.055 0.000 1.139 241 K HN 0.566 nan 8.250 nan 0.000 0.424 242 F N 4.115 124.041 119.950 -0.041 0.000 2.564 242 F HA 0.280 4.806 4.527 -0.000 0.000 0.368 242 F C -2.194 173.537 175.800 -0.115 0.000 1.127 242 F CA -2.327 55.626 58.000 -0.078 0.000 1.170 242 F CB 1.585 40.470 39.000 -0.192 0.000 1.397 242 F HN 0.187 nan 8.300 nan 0.000 0.493 243 P HA 0.099 nan 4.420 nan 0.000 0.276 243 P C -0.558 176.697 177.300 -0.075 0.000 1.230 243 P CA 0.006 63.001 63.100 -0.175 0.000 0.776 243 P CB 0.970 32.414 31.700 -0.426 0.000 0.888 244 I N 3.437 123.987 120.570 -0.034 0.000 2.382 244 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 244 I C 0.038 176.121 176.117 -0.058 0.000 1.002 244 I CA -0.601 60.671 61.300 -0.046 0.000 1.135 244 I CB 1.142 39.196 38.000 0.090 0.000 1.288 244 I HN 0.258 nan 8.210 nan 0.000 0.448 245 N N 5.663 124.288 118.700 -0.124 0.000 2.466 245 N HA 0.537 5.277 4.740 -0.000 0.000 0.294 245 N C -0.321 175.135 175.510 -0.089 0.000 1.129 245 N CA -0.512 52.485 53.050 -0.088 0.000 0.931 245 N CB 1.996 40.426 38.487 -0.095 0.000 1.193 245 N HN 0.622 nan 8.380 nan 0.000 0.500 246 E N -0.652 119.520 120.200 -0.047 0.000 2.408 246 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 246 E C -3.100 173.484 176.600 -0.027 0.000 0.935 246 E CA -2.028 54.354 56.400 -0.030 0.000 0.775 246 E CB 2.199 31.900 29.700 0.002 0.000 1.277 246 E HN 0.133 nan 8.360 nan 0.000 0.455 247 P HA 0.348 nan 4.420 nan 0.000 0.277 247 P C -1.244 176.043 177.300 -0.021 0.000 1.240 247 P CA -0.270 62.822 63.100 -0.015 0.000 0.798 247 P CB 1.309 33.011 31.700 0.004 0.000 0.979 248 A N 2.233 125.033 122.820 -0.034 0.000 2.515 248 A HA 0.690 5.009 4.320 -0.000 0.000 0.296 248 A C -1.373 176.187 177.584 -0.042 0.000 1.094 248 A CA -0.701 51.312 52.037 -0.040 0.000 0.718 248 A CB 0.723 19.686 19.000 -0.060 0.000 1.307 248 A HN 0.431 nan 8.150 nan 0.000 0.408 249 L N 0.947 122.145 121.223 -0.041 0.000 2.292 249 L HA 0.728 5.068 4.340 -0.000 0.000 0.284 249 L C 0.560 177.395 176.870 -0.059 0.000 1.065 249 L CA 0.826 55.643 54.840 -0.039 0.000 0.806 249 L CB 1.461 43.502 42.059 -0.030 0.000 1.175 249 L HN 1.079 nan 8.230 nan 0.000 0.431 250 A N 2.927 125.714 122.820 -0.055 0.000 2.594 250 A HA 0.527 4.847 4.320 -0.000 0.000 0.307 250 A C -0.103 177.458 177.584 -0.038 0.000 1.203 250 A CA -0.619 51.373 52.037 -0.075 0.000 0.644 250 A CB 0.877 19.812 19.000 -0.109 0.000 1.349 250 A HN 0.582 nan 8.150 nan 0.000 0.510 251 K N 0.005 120.388 120.400 -0.028 0.000 2.476 251 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 251 K C 0.144 176.774 176.600 0.049 0.000 1.025 251 K CA 0.370 56.667 56.287 0.017 0.000 1.138 251 K CB 0.092 32.614 32.500 0.037 0.000 0.860 251 K HN 0.392 nan 8.250 nan 0.000 0.515 252 K N 1.138 121.561 120.400 0.038 0.000 2.244 252 K HA 0.291 4.611 4.320 -0.000 0.000 0.260 252 K C -0.721 175.901 176.600 0.037 0.000 0.951 252 K CA -0.421 55.902 56.287 0.060 0.000 0.826 252 K CB 1.168 33.714 32.500 0.077 0.000 1.108 252 K HN -0.162 nan 8.250 nan 0.000 0.433 253 K N 1.704 122.132 120.400 0.046 0.000 2.401 253 K HA 0.055 4.375 4.320 -0.000 0.000 0.278 253 K C 0.036 176.662 176.600 0.043 0.000 1.018 253 K CA 0.031 56.343 56.287 0.043 0.000 0.981 253 K CB 1.027 33.560 32.500 0.055 0.000 0.933 253 K HN 0.648 nan 8.250 nan 0.000 0.477 254 S N 1.236 116.958 115.700 0.036 0.000 2.505 254 S HA 0.029 4.498 4.470 -0.000 0.000 0.276 254 S C 1.223 175.861 174.600 0.065 0.000 1.274 254 S CA -0.169 58.050 58.200 0.032 0.000 1.053 254 S CB 0.829 64.038 63.200 0.014 0.000 0.919 254 S HN 0.762 nan 8.310 nan 0.000 0.490 255 Q N 3.728 123.567 119.800 0.066 0.000 2.224 255 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 255 Q C 1.303 177.387 176.000 0.140 0.000 0.970 255 Q CA 1.168 57.033 55.803 0.104 0.000 0.865 255 Q CB -0.004 28.785 28.738 0.085 0.000 0.922 255 Q HN 0.823 nan 8.270 nan 0.000 0.445 256 I N 1.008 121.632 120.570 0.090 0.000 2.439 256 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 256 I C 1.587 177.783 176.117 0.132 0.000 1.139 256 I CA 1.065 62.414 61.300 0.081 0.000 1.438 256 I CB -1.035 36.968 38.000 0.005 0.000 1.085 256 I HN 0.200 nan 8.210 nan 0.000 0.427 257 D N 0.803 121.265 120.400 0.104 0.000 2.117 257 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 257 D C 2.051 178.430 176.300 0.133 0.000 0.982 257 D CA 1.091 55.147 54.000 0.094 0.000 0.828 257 D CB 0.058 40.894 40.800 0.060 0.000 0.967 257 D HN 0.435 nan 8.370 nan 0.000 0.464 258 E N -0.321 119.988 120.200 0.183 0.000 2.058 258 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 258 E C 2.144 178.958 176.600 0.356 0.000 0.997 258 E CA 0.902 57.473 56.400 0.285 0.000 0.801 258 E CB -0.196 29.672 29.700 0.281 0.000 0.746 258 E HN 0.278 nan 8.360 nan 0.000 0.450 259 Y N 1.096 121.511 120.300 0.192 0.000 2.070 259 Y HA -0.256 4.294 4.550 -0.000 0.000 0.280 259 Y C 2.010 178.015 175.900 0.174 0.000 1.148 259 Y CA 2.121 60.329 58.100 0.179 0.000 1.125 259 Y CB -0.430 38.076 38.460 0.077 0.000 0.975 259 Y HN 0.039 nan 8.280 nan 0.000 0.492 260 L N 0.265 121.700 121.223 0.353 0.000 2.081 260 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 260 L C 2.609 179.523 176.870 0.073 0.000 1.080 260 L CA 1.984 56.959 54.840 0.225 0.000 0.754 260 L CB -0.695 41.467 42.059 0.172 0.000 0.893 260 L HN 0.385 nan 8.230 nan 0.000 0.433 261 E N 0.210 120.405 120.200 -0.008 0.000 2.028 261 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 261 E C 2.121 178.524 176.600 -0.329 0.000 0.988 261 E CA 1.413 57.681 56.400 -0.220 0.000 0.799 261 E CB -0.037 29.427 29.700 -0.395 0.000 0.755 261 E HN 0.411 nan 8.360 nan 0.000 0.447 262 F N -0.948 119.001 119.950 -0.002 0.000 2.512 262 F HA -0.013 4.513 4.527 -0.000 0.000 0.296 262 F C 1.990 177.759 175.800 -0.051 0.000 1.110 262 F CA 0.540 58.523 58.000 -0.028 0.000 1.446 262 F CB -0.226 38.766 39.000 -0.014 0.000 1.092 262 F HN 0.137 nan 8.300 nan 0.000 0.554 263 Y N 0.434 120.668 120.300 -0.111 0.000 2.397 263 Y HA 0.260 4.810 4.550 -0.000 0.000 0.292 263 Y C 1.766 177.670 175.900 0.008 0.000 1.115 263 Y CA 0.849 58.837 58.100 -0.188 0.000 1.208 263 Y CB 0.074 38.143 38.460 -0.651 0.000 1.046 263 Y HN 0.024 nan 8.280 nan 0.000 0.552 264 G N -0.087 108.770 108.800 0.095 0.000 2.255 264 G HA2 0.208 4.168 3.960 -0.000 0.000 0.239 264 G HA3 0.208 4.168 3.960 -0.000 0.000 0.239 264 G C 0.320 175.333 174.900 0.188 0.000 1.083 264 G CA 0.098 45.236 45.100 0.064 0.000 0.826 264 G HN 1.272 nan 8.290 nan 0.000 0.493 265 G N -1.539 107.402 108.800 0.234 0.000 2.347 265 G HA2 0.601 4.560 3.960 -0.000 0.000 0.341 265 G HA3 0.601 4.560 3.960 -0.000 0.000 0.341 265 G C 0.168 175.244 174.900 0.294 0.000 1.287 265 G CA 0.754 45.993 45.100 0.231 0.000 0.984 265 G HN 2.133 nan 8.290 nan 0.000 0.526 266 A N -0.885 122.046 122.820 0.186 0.000 2.425 266 A HA 0.951 5.271 4.320 -0.000 0.000 0.242 266 A C 1.027 178.685 177.584 0.125 0.000 1.077 266 A CA 1.400 53.486 52.037 0.082 0.000 0.781 266 A CB 0.625 19.604 19.000 -0.035 0.000 1.020 266 A HN 2.686 nan 8.150 nan 0.000 0.494 267 G N -1.099 107.662 108.800 -0.066 0.000 2.328 267 G HA2 0.475 4.434 3.960 -0.000 0.000 0.295 267 G HA3 0.475 4.434 3.960 -0.000 0.000 0.295 267 G C -1.102 173.629 174.900 -0.281 0.000 1.413 267 G CA -0.377 44.689 45.100 -0.057 0.000 0.817 267 G HN 1.074 nan 8.290 nan 0.000 0.546 268 V N 1.405 121.218 119.914 -0.167 0.000 2.540 268 V HA 0.082 4.202 4.120 -0.000 0.000 0.297 268 V C 1.632 177.485 176.094 -0.402 0.000 1.024 268 V CA 0.955 63.086 62.300 -0.281 0.000 1.105 268 V CB 1.364 33.041 31.823 -0.243 0.000 0.938 268 V HN 0.875 nan 8.190 nan 0.000 0.482 269 Q N 3.951 123.428 119.800 -0.539 0.000 2.134 269 Q HA 0.035 4.375 4.340 -0.000 0.000 0.195 269 Q C 0.465 176.140 176.000 -0.541 0.000 0.958 269 Q CA 0.861 56.329 55.803 -0.559 0.000 0.840 269 Q CB 0.418 28.846 28.738 -0.518 0.000 0.918 269 Q HN 0.971 nan 8.270 nan 0.000 0.467 270 H N -2.178 116.515 119.070 -0.629 0.000 3.064 270 H HA 0.336 4.892 4.556 -0.000 0.000 0.352 270 H C -1.372 173.744 175.328 -0.354 0.000 1.260 270 H CA -0.932 54.691 56.048 -0.709 0.000 1.160 270 H CB 0.705 29.817 29.762 -1.084 0.000 1.879 270 H HN -0.009 nan 8.280 nan 0.000 0.544 271 I N 1.900 122.317 120.570 -0.255 0.000 2.404 271 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 271 I C 0.503 176.722 176.117 0.170 0.000 0.992 271 I CA -0.490 60.794 61.300 -0.026 0.000 1.149 271 I CB 1.063 39.196 38.000 0.222 0.000 1.315 271 I HN 0.759 nan 8.210 nan 0.000 0.446 272 A N 7.762 130.537 122.820 -0.074 0.000 2.306 272 A HA 0.865 5.185 4.320 -0.000 0.000 0.314 272 A C -0.632 176.941 177.584 -0.019 0.000 1.164 272 A CA -0.456 51.530 52.037 -0.085 0.000 0.822 272 A CB 0.832 19.477 19.000 -0.592 0.000 1.130 272 A HN 0.670 nan 8.150 nan 0.000 0.496 273 L N 2.102 123.322 121.223 -0.005 0.000 2.385 273 L HA 0.367 4.706 4.340 -0.000 0.000 0.273 273 L C -0.641 176.237 176.870 0.014 0.000 0.990 273 L CA -0.782 54.025 54.840 -0.055 0.000 0.821 273 L CB 1.996 43.792 42.059 -0.438 0.000 1.279 273 L HN 0.715 nan 8.230 nan 0.000 0.412 274 N N 0.727 119.470 118.700 0.071 0.000 2.520 274 N HA 0.418 5.158 4.740 -0.000 0.000 0.273 274 N C -0.399 175.180 175.510 0.115 0.000 1.155 274 N CA -0.100 52.992 53.050 0.070 0.000 0.967 274 N CB 1.319 39.833 38.487 0.046 0.000 1.092 274 N HN 0.543 nan 8.380 nan 0.000 0.457 275 T N -0.543 114.063 114.554 0.086 0.000 2.893 275 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 275 T C 1.039 175.784 174.700 0.075 0.000 1.027 275 T CA -0.826 61.340 62.100 0.110 0.000 0.988 275 T CB 1.169 70.122 68.868 0.142 0.000 1.043 275 T HN 0.500 nan 8.240 nan 0.000 0.461 276 G N 1.852 110.709 108.800 0.094 0.000 2.623 276 G HA2 0.145 4.104 3.960 -0.000 0.000 0.214 276 G HA3 0.145 4.104 3.960 -0.000 0.000 0.214 276 G C 0.175 175.140 174.900 0.108 0.000 1.138 276 G CA 0.168 45.315 45.100 0.077 0.000 0.794 276 G HN 0.677 nan 8.290 nan 0.000 0.535 277 D N -0.772 119.723 120.400 0.158 0.000 2.337 277 D HA 0.131 4.771 4.640 -0.000 0.000 0.238 277 D C 0.859 177.205 176.300 0.078 0.000 1.331 277 D CA -0.674 53.371 54.000 0.075 0.000 0.967 277 D CB 0.461 41.218 40.800 -0.073 0.000 1.382 277 D HN -0.004 nan 8.370 nan 0.000 0.549 278 I N 2.552 123.156 120.570 0.057 0.000 2.567 278 I HA -0.177 3.993 4.170 -0.000 0.000 0.257 278 I C 1.365 177.464 176.117 -0.030 0.000 1.184 278 I CA 0.901 62.215 61.300 0.023 0.000 1.451 278 I CB 0.474 38.481 38.000 0.011 0.000 1.089 278 I HN 0.247 nan 8.210 nan 0.000 0.441 279 V N 0.535 120.422 119.914 -0.044 0.000 2.307 279 V HA -0.243 3.876 4.120 -0.000 0.000 0.245 279 V C 2.436 178.478 176.094 -0.086 0.000 1.045 279 V CA 2.024 64.279 62.300 -0.076 0.000 1.024 279 V CB -0.659 31.118 31.823 -0.077 0.000 0.651 279 V HN 0.396 nan 8.190 nan 0.000 0.449 280 E N 0.325 120.448 120.200 -0.127 0.000 2.106 280 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 280 E C 2.252 178.867 176.600 0.025 0.000 0.984 280 E CA 1.694 58.000 56.400 -0.156 0.000 0.806 280 E CB -0.501 28.865 29.700 -0.556 0.000 0.750 280 E HN 0.578 nan 8.360 nan 0.000 0.458 281 T N -0.261 114.358 114.554 0.108 0.000 2.674 281 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 281 T C 1.877 176.615 174.700 0.064 0.000 1.039 281 T CA 1.555 63.746 62.100 0.152 0.000 1.150 281 T CB -0.399 68.563 68.868 0.157 0.000 0.864 281 T HN 0.009 nan 8.240 nan 0.000 0.427 282 V N 1.263 121.157 119.914 -0.033 0.000 2.407 282 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 282 V C 2.603 178.683 176.094 -0.024 0.000 1.055 282 V CA 1.599 63.822 62.300 -0.129 0.000 1.049 282 V CB -0.582 31.043 31.823 -0.331 0.000 0.662 282 V HN 0.360 nan 8.190 nan 0.000 0.455 283 R N -0.435 120.052 120.500 -0.022 0.000 2.066 283 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 283 R C 2.473 178.789 176.300 0.026 0.000 1.131 283 R CA 1.937 58.034 56.100 -0.004 0.000 0.955 283 R CB -0.641 29.644 30.300 -0.026 0.000 0.851 283 R HN 0.496 nan 8.270 nan 0.000 0.432 284 T N 1.134 115.711 114.554 0.039 0.000 2.708 284 T HA -0.150 4.199 4.350 -0.000 0.000 0.266 284 T C 1.863 176.585 174.700 0.037 0.000 1.037 284 T CA 1.461 63.585 62.100 0.039 0.000 1.146 284 T CB -0.099 68.804 68.868 0.058 0.000 0.865 284 T HN 0.175 nan 8.240 nan 0.000 0.435 285 M N 0.219 119.858 119.600 0.066 0.000 2.159 285 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 285 M C 2.559 178.919 176.300 0.099 0.000 1.063 285 M CA 1.396 56.733 55.300 0.061 0.000 1.110 285 M CB -0.267 32.411 32.600 0.130 0.000 1.374 285 M HN 0.058 nan 8.290 nan 0.000 0.411 286 R N 0.114 120.719 120.500 0.175 0.000 2.075 286 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 286 R C 2.193 178.537 176.300 0.073 0.000 1.126 286 R CA 1.468 57.666 56.100 0.163 0.000 0.963 286 R CB -0.209 30.189 30.300 0.162 0.000 0.858 286 R HN 0.362 nan 8.270 nan 0.000 0.435 287 A N 0.108 122.957 122.820 0.048 0.000 2.014 287 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 287 A C 1.975 179.567 177.584 0.015 0.000 1.163 287 A CA 1.334 53.386 52.037 0.026 0.000 0.652 287 A CB -0.241 18.770 19.000 0.017 0.000 0.808 287 A HN 0.417 nan 8.150 nan 0.000 0.449 288 A N -1.866 120.957 122.820 0.005 0.000 2.238 288 A HA 0.428 4.747 4.320 -0.000 0.000 0.208 288 A C 1.663 179.234 177.584 -0.022 0.000 1.177 288 A CA 1.175 53.201 52.037 -0.019 0.000 0.804 288 A CB -0.731 18.242 19.000 -0.045 0.000 0.823 288 A HN 1.737 nan 8.150 nan 0.000 0.482 289 G N -1.699 107.101 108.800 0.000 0.000 2.179 289 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.220 289 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.220 289 G C 0.384 175.287 174.900 0.004 0.000 0.990 289 G CA 0.211 45.320 45.100 0.014 0.000 0.646 289 G HN 1.553 nan 8.290 nan 0.000 0.517 290 V N 0.774 120.651 119.914 -0.061 0.000 2.546 290 V HA 0.734 4.854 4.120 -0.000 0.000 0.284 290 V C 0.150 176.104 176.094 -0.234 0.000 1.050 290 V CA -0.314 61.889 62.300 -0.161 0.000 0.981 290 V CB 1.478 33.091 31.823 -0.351 0.000 0.990 290 V HN 0.361 nan 8.190 nan 0.000 0.474 291 Q N 4.423 124.100 119.800 -0.205 0.000 2.245 291 Q HA 0.542 4.881 4.340 -0.000 0.000 0.256 291 Q C -1.394 174.443 176.000 -0.271 0.000 0.942 291 Q CA -0.306 55.429 55.803 -0.114 0.000 0.896 291 Q CB 2.186 30.927 28.738 0.004 0.000 1.272 291 Q HN 0.807 nan 8.270 nan 0.000 0.442 292 F N 0.333 120.323 119.950 0.067 0.000 2.572 292 F HA 0.425 4.951 4.527 -0.000 0.000 0.342 292 F C 0.260 176.096 175.800 0.061 0.000 1.064 292 F CA -0.985 57.060 58.000 0.076 0.000 1.008 292 F CB 0.724 39.756 39.000 0.055 0.000 1.303 292 F HN 0.242 nan 8.300 nan 0.000 0.492 293 L N 1.017 122.403 121.223 0.271 0.000 2.483 293 L HA 0.064 4.403 4.340 -0.000 0.000 0.276 293 L C -0.171 176.773 176.870 0.125 0.000 1.213 293 L CA -0.013 54.909 54.840 0.137 0.000 0.843 293 L CB 0.149 42.264 42.059 0.094 0.000 1.107 293 L HN 0.508 nan 8.230 nan 0.000 0.487 294 D N 1.650 122.096 120.400 0.076 0.000 2.441 294 D HA 0.080 4.719 4.640 -0.000 0.000 0.221 294 D C -0.405 175.924 176.300 0.049 0.000 1.156 294 D CA -0.216 53.826 54.000 0.069 0.000 0.896 294 D CB 0.555 41.388 40.800 0.055 0.000 1.028 294 D HN 0.339 nan 8.370 nan 0.000 0.509 295 T N 6.112 120.701 114.554 0.057 0.000 2.814 295 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 295 T C -2.130 172.622 174.700 0.087 0.000 0.956 295 T CA -1.075 61.034 62.100 0.015 0.000 1.123 295 T CB 1.132 69.986 68.868 -0.024 0.000 0.902 295 T HN 0.372 nan 8.240 nan 0.000 0.528 296 P HA 0.059 nan 4.420 nan 0.000 0.264 296 P C 0.429 177.842 177.300 0.189 0.000 1.193 296 P CA -0.050 63.106 63.100 0.093 0.000 0.763 296 P CB 0.760 32.493 31.700 0.054 0.000 0.810 297 D N 2.675 123.193 120.400 0.197 0.000 2.190 297 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 297 D C 1.778 178.240 176.300 0.270 0.000 0.992 297 D CA 1.925 56.087 54.000 0.270 0.000 0.854 297 D CB -0.180 40.711 40.800 0.153 0.000 0.936 297 D HN 0.387 nan 8.370 nan 0.000 0.462 298 S N -1.356 114.441 115.700 0.162 0.000 2.547 298 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 298 S C 1.969 176.629 174.600 0.100 0.000 0.980 298 S CA 0.264 58.532 58.200 0.113 0.000 0.941 298 S CB -0.772 62.467 63.200 0.064 0.000 0.763 298 S HN 0.503 nan 8.310 nan 0.000 0.532 299 Y N 1.403 121.661 120.300 -0.070 0.000 2.373 299 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 299 Y C 1.356 177.074 175.900 -0.304 0.000 1.129 299 Y CA 0.962 58.931 58.100 -0.217 0.000 1.226 299 Y CB -0.260 37.976 38.460 -0.374 0.000 1.000 299 Y HN 0.258 nan 8.280 nan 0.000 0.549 300 Y N -0.021 120.367 120.300 0.147 0.000 2.544 300 Y HA -0.036 4.514 4.550 -0.000 0.000 0.286 300 Y C 1.821 177.715 175.900 -0.011 0.000 1.141 300 Y CA 0.522 58.646 58.100 0.040 0.000 1.299 300 Y CB -0.204 38.313 38.460 0.095 0.000 1.030 300 Y HN 0.178 nan 8.280 nan 0.000 0.543 301 D N -0.709 119.747 120.400 0.092 0.000 2.137 301 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 301 D C 1.970 178.281 176.300 0.018 0.000 0.970 301 D CA 1.986 56.020 54.000 0.057 0.000 0.837 301 D CB -0.295 40.537 40.800 0.053 0.000 0.981 301 D HN 0.383 nan 8.370 nan 0.000 0.475 302 T N -1.441 113.112 114.554 -0.002 0.000 3.069 302 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 302 T C 1.774 176.515 174.700 0.069 0.000 1.053 302 T CA -0.249 61.869 62.100 0.030 0.000 0.964 302 T CB 0.027 68.917 68.868 0.036 0.000 1.005 302 T HN -0.092 nan 8.240 nan 0.000 0.532 303 L N 2.519 123.695 121.223 -0.079 0.000 2.042 303 L HA 0.194 4.534 4.340 -0.000 0.000 0.210 303 L C 2.539 179.183 176.870 -0.376 0.000 1.076 303 L CA 2.153 56.822 54.840 -0.285 0.000 0.749 303 L CB -1.126 40.684 42.059 -0.415 0.000 0.893 303 L HN 0.399 nan 8.230 nan 0.000 0.432 304 G N -1.468 107.214 108.800 -0.197 0.000 2.450 304 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 304 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 304 G C 1.440 176.248 174.900 -0.154 0.000 1.130 304 G CA 0.843 45.832 45.100 -0.185 0.000 0.760 304 G HN 0.530 nan 8.290 nan 0.000 0.557 305 E N -0.384 119.779 120.200 -0.061 0.000 2.051 305 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 305 E C 2.284 178.921 176.600 0.063 0.000 0.991 305 E CA 1.406 57.818 56.400 0.020 0.000 0.799 305 E CB -0.193 29.556 29.700 0.082 0.000 0.748 305 E HN 0.828 nan 8.360 nan 0.000 0.449 306 W N -0.685 120.555 121.300 -0.100 0.000 2.762 306 W HA 0.228 4.887 4.660 -0.000 0.000 0.265 306 W C 1.528 177.999 176.519 -0.081 0.000 1.263 306 W CA 0.092 57.386 57.345 -0.085 0.000 1.411 306 W CB -0.516 28.889 29.460 -0.091 0.000 1.065 306 W HN -0.112 nan 8.180 nan 0.000 0.609 307 V N 1.711 121.114 119.914 -0.851 0.000 3.471 307 V HA 0.357 4.477 4.120 -0.000 0.000 0.258 307 V C 1.260 177.087 176.094 -0.445 0.000 1.192 307 V CA 1.550 63.391 62.300 -0.765 0.000 1.116 307 V CB -0.605 30.534 31.823 -1.141 0.000 0.792 307 V HN 0.421 nan 8.190 nan 0.000 0.459 308 G N 0.591 109.178 108.800 -0.356 0.000 2.741 308 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.222 308 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.222 308 G C -0.625 174.084 174.900 -0.318 0.000 1.364 308 G CA -0.090 44.850 45.100 -0.266 0.000 0.866 308 G HN 0.370 nan 8.290 nan 0.000 0.555 309 D N 0.291 120.530 120.400 -0.268 0.000 2.423 309 D HA 0.555 5.195 4.640 -0.000 0.000 0.238 309 D C 0.694 176.714 176.300 -0.466 0.000 1.142 309 D CA 0.990 54.819 54.000 -0.285 0.000 0.884 309 D CB 1.113 41.798 40.800 -0.192 0.000 1.199 309 D HN 0.491 nan 8.370 nan 0.000 0.438 310 T N -0.199 114.091 114.554 -0.440 0.000 2.896 310 T HA 0.244 4.593 4.350 -0.000 0.000 0.297 310 T C 1.162 175.691 174.700 -0.285 0.000 1.108 310 T CA -0.766 60.977 62.100 -0.595 0.000 1.004 310 T CB 1.581 70.133 68.868 -0.527 0.000 1.159 310 T HN 0.402 nan 8.240 nan 0.000 0.499 311 R N 0.421 120.807 120.500 -0.190 0.000 2.237 311 R HA 0.101 4.440 4.340 -0.000 0.000 0.219 311 R C 0.145 176.395 176.300 -0.083 0.000 1.080 311 R CA 0.842 56.878 56.100 -0.108 0.000 0.995 311 R CB -0.290 29.953 30.300 -0.095 0.000 0.875 311 R HN 0.258 nan 8.270 nan 0.000 0.462 312 V N 3.381 123.242 119.914 -0.087 0.000 2.398 312 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 312 V C -2.136 173.907 176.094 -0.084 0.000 1.026 312 V CA -2.535 59.725 62.300 -0.066 0.000 0.868 312 V CB 1.530 33.330 31.823 -0.039 0.000 0.982 312 V HN 0.159 nan 8.190 nan 0.000 0.443 313 P HA 0.088 nan 4.420 nan 0.000 0.271 313 P C 1.165 178.424 177.300 -0.069 0.000 1.216 313 P CA -0.007 63.047 63.100 -0.076 0.000 0.771 313 P CB 1.486 33.146 31.700 -0.066 0.000 0.864 314 V N 0.467 120.345 119.914 -0.059 0.000 2.439 314 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 314 V C 1.674 177.719 176.094 -0.081 0.000 1.074 314 V CA 2.253 64.537 62.300 -0.026 0.000 1.076 314 V CB -1.644 30.186 31.823 0.012 0.000 0.664 314 V HN 0.314 nan 8.190 nan 0.000 0.461 315 D N 1.242 121.594 120.400 -0.080 0.000 2.123 315 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 315 D C 2.502 178.720 176.300 -0.137 0.000 0.992 315 D CA 2.380 56.320 54.000 -0.100 0.000 0.833 315 D CB -0.380 40.378 40.800 -0.070 0.000 0.954 315 D HN 0.804 nan 8.370 nan 0.000 0.455 316 T N -2.007 112.476 114.554 -0.118 0.000 3.014 316 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 316 T C 2.252 176.857 174.700 -0.158 0.000 1.078 316 T CA 0.245 62.272 62.100 -0.122 0.000 1.135 316 T CB -0.377 68.437 68.868 -0.089 0.000 0.895 316 T HN 0.097 nan 8.240 nan 0.000 0.480 317 L N 0.709 121.837 121.223 -0.158 0.000 2.056 317 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 317 L C 3.196 179.788 176.870 -0.464 0.000 1.078 317 L CA 1.574 56.327 54.840 -0.145 0.000 0.749 317 L CB -0.513 41.570 42.059 0.040 0.000 0.901 317 L HN 0.284 nan 8.230 nan 0.000 0.433 318 R N 0.477 120.497 120.500 -0.799 0.000 2.081 318 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 318 R C 2.189 178.155 176.300 -0.557 0.000 1.131 318 R CA 1.771 57.105 56.100 -1.276 0.000 0.960 318 R CB -0.282 29.559 30.300 -0.764 0.000 0.856 318 R HN 0.345 nan 8.270 nan 0.000 0.436 319 E N 0.134 120.143 120.200 -0.318 0.000 2.085 319 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 319 E C 1.231 177.744 176.600 -0.145 0.000 0.994 319 E CA 1.100 57.393 56.400 -0.178 0.000 0.801 319 E CB 0.147 29.770 29.700 -0.129 0.000 0.743 319 E HN 0.296 nan 8.360 nan 0.000 0.453 320 L N 0.874 121.999 121.223 -0.163 0.000 2.592 320 L HA 0.074 4.413 4.340 -0.000 0.000 0.227 320 L C 0.264 177.052 176.870 -0.137 0.000 1.127 320 L CA 0.632 55.388 54.840 -0.139 0.000 0.884 320 L CB -0.108 41.861 42.059 -0.151 0.000 1.065 320 L HN 0.055 nan 8.230 nan 0.000 0.457 321 K N -0.185 120.147 120.400 -0.112 0.000 3.125 321 K HA -0.189 4.131 4.320 -0.000 0.000 0.268 321 K C -0.020 176.613 176.600 0.055 0.000 1.078 321 K CA 0.555 56.862 56.287 0.033 0.000 0.775 321 K CB -2.552 29.978 32.500 0.050 0.000 1.253 321 K HN 0.286 nan 8.250 nan 0.000 0.486 322 I N 1.263 121.867 120.570 0.057 0.000 2.396 322 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 322 I C 1.237 177.478 176.117 0.208 0.000 0.999 322 I CA -0.834 60.491 61.300 0.043 0.000 1.310 322 I CB 0.667 38.658 38.000 -0.015 0.000 1.404 322 I HN -0.000 nan 8.210 nan 0.000 0.496 323 L N 5.245 126.539 121.223 0.118 0.000 2.416 323 L HA 0.872 5.212 4.340 -0.000 0.000 0.263 323 L C 0.113 177.107 176.870 0.208 0.000 1.065 323 L CA -0.590 54.358 54.840 0.181 0.000 0.798 323 L CB 1.131 43.231 42.059 0.069 0.000 1.267 323 L HN 0.701 nan 8.230 nan 0.000 0.467 324 A N 0.222 123.196 122.820 0.258 0.000 2.587 324 A HA 0.735 5.054 4.320 -0.000 0.000 0.293 324 A C -1.877 175.758 177.584 0.084 0.000 1.087 324 A CA -0.347 51.760 52.037 0.117 0.000 0.692 324 A CB 2.025 21.006 19.000 -0.032 0.000 1.291 324 A HN 0.623 nan 8.150 nan 0.000 0.407 325 D N -0.692 119.745 120.400 0.061 0.000 2.655 325 D HA 0.612 5.252 4.640 -0.000 0.000 0.229 325 D C -0.826 175.519 176.300 0.076 0.000 1.229 325 D CA -0.258 53.798 54.000 0.093 0.000 0.807 325 D CB 1.809 42.740 40.800 0.219 0.000 1.514 325 D HN 0.782 nan 8.370 nan 0.000 0.444 326 R N 1.276 121.823 120.500 0.079 0.000 2.725 326 R HA 0.697 5.037 4.340 -0.000 0.000 0.277 326 R C -1.426 174.940 176.300 0.110 0.000 0.987 326 R CA -0.540 55.612 56.100 0.087 0.000 0.901 326 R CB 1.724 32.024 30.300 0.000 0.000 1.207 326 R HN 0.414 nan 8.270 nan 0.000 0.463 327 D N 1.729 122.181 120.400 0.087 0.000 2.837 327 D HA 0.207 4.847 4.640 -0.000 0.000 0.294 327 D C 0.592 176.928 176.300 0.059 0.000 1.158 327 D CA -0.002 54.042 54.000 0.073 0.000 1.073 327 D CB 0.138 40.974 40.800 0.059 0.000 1.419 327 D HN 0.546 nan 8.370 nan 0.000 0.584 328 E N -0.226 120.004 120.200 0.049 0.000 2.265 328 E HA -0.132 4.217 4.350 -0.000 0.000 0.196 328 E C 1.084 177.705 176.600 0.035 0.000 0.996 328 E CA 1.786 58.211 56.400 0.041 0.000 0.832 328 E CB -0.896 28.828 29.700 0.039 0.000 0.756 328 E HN 0.539 nan 8.360 nan 0.000 0.491 329 D N -1.343 119.075 120.400 0.030 0.000 2.327 329 D HA 0.294 4.933 4.640 -0.000 0.000 0.205 329 D C 1.207 177.520 176.300 0.022 0.000 0.989 329 D CA 0.995 55.005 54.000 0.018 0.000 0.873 329 D CB 1.154 41.955 40.800 0.001 0.000 0.955 329 D HN 0.492 nan 8.370 nan 0.000 0.515 330 G N 0.203 109.029 108.800 0.043 0.000 2.491 330 G HA2 0.242 4.202 3.960 -0.000 0.000 0.183 330 G HA3 0.242 4.202 3.960 -0.000 0.000 0.183 330 G C -1.885 173.100 174.900 0.142 0.000 1.221 330 G CA -0.371 44.777 45.100 0.080 0.000 0.996 330 G HN 0.198 nan 8.290 nan 0.000 0.474 331 Y N -0.697 119.610 120.300 0.012 0.000 2.677 331 Y HA 0.884 5.434 4.550 -0.000 0.000 0.334 331 Y C -1.025 174.901 175.900 0.043 0.000 1.154 331 Y CA -1.391 56.708 58.100 -0.002 0.000 1.070 331 Y CB 1.398 39.826 38.460 -0.053 0.000 1.294 331 Y HN 1.278 nan 8.280 nan 0.000 0.475 332 L N 0.167 121.475 121.223 0.141 0.000 2.465 332 L HA 0.797 5.137 4.340 -0.000 0.000 0.257 332 L C -2.051 174.947 176.870 0.213 0.000 0.988 332 L CA -1.247 53.632 54.840 0.064 0.000 0.827 332 L CB 2.251 44.314 42.059 0.007 0.000 1.397 332 L HN 0.754 nan 8.230 nan 0.000 0.410 333 L N 2.366 123.692 121.223 0.172 0.000 2.341 333 L HA 0.792 5.132 4.340 -0.000 0.000 0.278 333 L C -0.552 176.354 176.870 0.060 0.000 1.005 333 L CA -0.340 54.589 54.840 0.149 0.000 0.818 333 L CB 1.892 44.054 42.059 0.172 0.000 1.259 333 L HN 0.954 nan 8.230 nan 0.000 0.418 334 Q N 3.627 123.439 119.800 0.020 0.000 2.511 334 Q HA 0.815 5.155 4.340 -0.000 0.000 0.289 334 Q C -1.445 174.445 176.000 -0.183 0.000 1.021 334 Q CA -0.918 54.827 55.803 -0.097 0.000 0.785 334 Q CB 3.367 32.040 28.738 -0.109 0.000 1.472 334 Q HN 0.622 nan 8.270 nan 0.000 0.411 335 I N 0.650 120.999 120.570 -0.368 0.000 2.785 335 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 335 I C -1.926 173.947 176.117 -0.407 0.000 1.446 335 I CA -0.907 60.204 61.300 -0.314 0.000 1.028 335 I CB 1.880 39.716 38.000 -0.272 0.000 1.349 335 I HN 0.710 nan 8.210 nan 0.000 0.438 336 F N 3.991 124.074 119.950 0.222 0.000 2.469 336 F HA 0.538 5.064 4.527 -0.000 0.000 0.332 336 F C 0.739 176.771 175.800 0.388 0.000 1.103 336 F CA -0.546 57.622 58.000 0.281 0.000 0.979 336 F CB 2.086 41.117 39.000 0.052 0.000 1.137 336 F HN 0.409 nan 8.300 nan 0.000 0.463 337 T N -0.247 114.626 114.554 0.533 0.000 2.874 337 T HA 0.418 4.768 4.350 -0.000 0.000 0.281 337 T C 0.068 174.895 174.700 0.211 0.000 0.994 337 T CA -1.057 61.176 62.100 0.221 0.000 1.015 337 T CB 0.944 69.930 68.868 0.197 0.000 1.028 337 T HN 0.441 nan 8.240 nan 0.000 0.523 338 K N 1.448 121.907 120.400 0.098 0.000 2.132 338 K HA 0.280 4.600 4.320 -0.000 0.000 0.240 338 K C -2.397 174.327 176.600 0.206 0.000 1.036 338 K CA -1.516 54.825 56.287 0.089 0.000 0.888 338 K CB -0.112 32.420 32.500 0.054 0.000 1.071 338 K HN 0.451 nan 8.250 nan 0.000 0.502 339 P HA -0.063 nan 4.420 nan 0.000 0.269 339 P C 0.527 177.961 177.300 0.225 0.000 1.209 339 P CA -0.078 63.184 63.100 0.270 0.000 0.776 339 P CB 0.458 32.274 31.700 0.193 0.000 0.876 340 V N -1.355 118.718 119.914 0.264 0.000 3.646 340 V HA 0.056 4.176 4.120 -0.000 0.000 0.277 340 V C 0.095 176.169 176.094 -0.033 0.000 1.274 340 V CA 0.908 63.292 62.300 0.140 0.000 1.164 340 V CB -1.286 30.688 31.823 0.252 0.000 0.926 340 V HN 0.394 nan 8.190 nan 0.000 0.442 341 Q N -0.627 119.190 119.800 0.029 0.000 2.892 341 Q HA 0.492 4.832 4.340 -0.000 0.000 0.307 341 Q C 0.301 176.293 176.000 -0.013 0.000 1.039 341 Q CA -0.424 55.372 55.803 -0.012 0.000 0.792 341 Q CB 0.546 29.305 28.738 0.035 0.000 1.504 341 Q HN 0.136 nan 8.270 nan 0.000 0.487 342 D N 0.022 120.403 120.400 -0.032 0.000 2.213 342 D HA -0.001 4.638 4.640 -0.000 0.000 0.205 342 D C -0.219 176.032 176.300 -0.082 0.000 0.961 342 D CA 0.516 54.484 54.000 -0.053 0.000 0.853 342 D CB 0.366 41.132 40.800 -0.057 0.000 0.967 342 D HN 0.245 nan 8.370 nan 0.000 0.496 343 R N 2.152 122.618 120.500 -0.056 0.000 2.491 343 R HA 0.114 4.454 4.340 -0.000 0.000 0.283 343 R C -2.090 174.175 176.300 -0.058 0.000 1.072 343 R CA -1.096 54.950 56.100 -0.089 0.000 1.048 343 R CB 0.280 30.595 30.300 0.025 0.000 0.983 343 R HN -0.002 nan 8.270 nan 0.000 0.450 344 P HA -0.024 nan 4.420 nan 0.000 0.235 344 P C -0.095 177.293 177.300 0.147 0.000 1.765 344 P CA 0.228 63.318 63.100 -0.016 0.000 1.034 344 P CB 0.279 31.913 31.700 -0.110 0.000 1.984 345 T N -1.132 113.532 114.554 0.184 0.000 2.709 345 T HA 0.152 4.502 4.350 -0.000 0.000 0.174 345 T C 0.801 175.752 174.700 0.418 0.000 0.774 345 T CA 0.037 62.283 62.100 0.245 0.000 1.309 345 T CB -0.603 68.309 68.868 0.074 0.000 2.586 345 T HN 0.067 nan 8.240 nan 0.000 0.401 346 V N 3.167 123.259 119.914 0.297 0.000 2.775 346 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 346 V C -0.606 175.621 176.094 0.222 0.000 1.062 346 V CA -0.914 61.481 62.300 0.158 0.000 1.063 346 V CB -0.232 31.627 31.823 0.060 0.000 0.994 346 V HN 0.741 nan 8.190 nan 0.000 0.483 347 F N 3.315 123.271 119.950 0.010 0.000 2.754 347 F HA 0.870 5.397 4.527 -0.000 0.000 0.320 347 F C -1.499 174.249 175.800 -0.087 0.000 1.156 347 F CA -1.623 56.437 58.000 0.100 0.000 0.950 347 F CB 1.082 40.194 39.000 0.186 0.000 1.388 347 F HN 0.485 nan 8.300 nan 0.000 0.485 348 F N 0.056 120.396 119.950 0.649 0.000 2.611 348 F HA 0.586 5.113 4.527 -0.000 0.000 0.324 348 F C -0.514 175.609 175.800 0.540 0.000 1.061 348 F CA -0.809 57.504 58.000 0.523 0.000 0.954 348 F CB 2.162 41.522 39.000 0.600 0.000 1.301 348 F HN 0.657 nan 8.300 nan 0.000 0.482 349 E N 1.692 122.226 120.200 0.556 0.000 2.272 349 E HA 0.463 4.813 4.350 -0.000 0.000 0.269 349 E C -1.772 174.893 176.600 0.108 0.000 0.877 349 E CA -0.639 55.893 56.400 0.219 0.000 0.755 349 E CB 1.676 31.489 29.700 0.190 0.000 1.192 349 E HN 0.373 nan 8.360 nan 0.000 0.422 350 I N 5.647 126.213 120.570 -0.007 0.000 2.339 350 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 350 I C 0.008 176.093 176.117 -0.054 0.000 0.994 350 I CA -0.649 60.645 61.300 -0.010 0.000 1.191 350 I CB 0.984 38.994 38.000 0.017 0.000 1.343 350 I HN 0.621 nan 8.210 nan 0.000 0.458 351 I N 5.579 126.144 120.570 -0.009 0.000 2.647 351 I HA 0.401 4.570 4.170 -0.000 0.000 0.295 351 I C -0.786 175.335 176.117 0.007 0.000 1.078 351 I CA -0.418 60.883 61.300 0.002 0.000 1.048 351 I CB 2.484 40.515 38.000 0.052 0.000 1.239 351 I HN 0.631 nan 8.210 nan 0.000 0.421 352 E N 7.294 127.496 120.200 0.002 0.000 2.255 352 E HA 0.409 4.759 4.350 -0.000 0.000 0.256 352 E C -1.235 175.312 176.600 -0.088 0.000 0.887 352 E CA -0.717 55.665 56.400 -0.030 0.000 0.782 352 E CB 1.232 30.960 29.700 0.046 0.000 1.214 352 E HN 0.555 nan 8.360 nan 0.000 0.417 353 R N 2.453 122.825 120.500 -0.213 0.000 2.457 353 R HA 0.383 4.723 4.340 -0.000 0.000 0.284 353 R C -0.174 175.783 176.300 -0.570 0.000 1.024 353 R CA -0.534 55.399 56.100 -0.278 0.000 1.025 353 R CB 0.985 31.161 30.300 -0.208 0.000 1.063 353 R HN 0.523 nan 8.270 nan 0.000 0.493 354 H N 1.124 119.929 119.070 -0.442 0.000 2.597 354 H HA 0.165 4.721 4.556 -0.000 0.000 0.225 354 H C 0.669 175.764 175.328 -0.388 0.000 1.422 354 H CA 0.482 56.215 56.048 -0.525 0.000 1.335 354 H CB 1.431 30.549 29.762 -1.074 0.000 1.783 354 H HN 1.083 nan 8.280 nan 0.000 0.513 355 G N 0.932 109.631 108.800 -0.169 0.000 2.490 355 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.214 355 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.214 355 G C 0.601 175.447 174.900 -0.089 0.000 1.151 355 G CA 0.181 45.222 45.100 -0.097 0.000 0.684 355 G HN 0.491 nan 8.290 nan 0.000 0.518 356 S N 0.613 116.253 115.700 -0.101 0.000 2.549 356 S HA 0.504 4.974 4.470 -0.000 0.000 0.286 356 S C 1.314 175.836 174.600 -0.130 0.000 1.314 356 S CA 0.733 58.885 58.200 -0.080 0.000 1.062 356 S CB 0.441 63.610 63.200 -0.051 0.000 0.865 356 S HN 0.347 nan 8.310 nan 0.000 0.498 357 M N 4.299 123.821 119.600 -0.130 0.000 2.404 357 M HA 0.262 4.741 4.480 -0.000 0.000 0.271 357 M C 1.074 177.164 176.300 -0.349 0.000 1.128 357 M CA -0.232 54.949 55.300 -0.198 0.000 0.982 357 M CB 0.260 32.797 32.600 -0.104 0.000 1.445 357 M HN 0.741 nan 8.290 nan 0.000 0.495 358 G N -0.566 108.065 108.800 -0.282 0.000 2.563 358 G HA2 0.354 4.313 3.960 -0.000 0.000 0.283 358 G HA3 0.354 4.313 3.960 -0.000 0.000 0.283 358 G C -0.332 174.208 174.900 -0.600 0.000 1.309 358 G CA -0.354 44.580 45.100 -0.278 0.000 1.022 358 G HN 0.359 nan 8.290 nan 0.000 0.501 359 F N -0.687 119.306 119.950 0.073 0.000 2.772 359 F HA 0.372 4.898 4.527 -0.000 0.000 0.316 359 F C 1.517 177.418 175.800 0.169 0.000 1.114 359 F CA 0.203 58.265 58.000 0.103 0.000 1.191 359 F CB 0.991 40.017 39.000 0.044 0.000 1.065 359 F HN 0.786 nan 8.300 nan 0.000 0.534 360 G N 1.419 110.359 108.800 0.233 0.000 2.149 360 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.235 360 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.235 360 G C 1.174 176.137 174.900 0.105 0.000 1.018 360 G CA 0.621 45.837 45.100 0.194 0.000 0.728 360 G HN 0.509 nan 8.290 nan 0.000 0.508 361 K N -0.226 120.278 120.400 0.174 0.000 2.280 361 K HA 0.205 4.524 4.320 -0.000 0.000 0.202 361 K C 2.339 179.030 176.600 0.152 0.000 1.047 361 K CA 1.912 58.328 56.287 0.216 0.000 0.942 361 K CB -0.502 32.165 32.500 0.278 0.000 0.739 361 K HN 0.656 nan 8.250 nan 0.000 0.457 362 G N 0.731 109.610 108.800 0.132 0.000 2.471 362 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 362 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 362 G C 1.161 176.045 174.900 -0.027 0.000 1.125 362 G CA 0.404 45.562 45.100 0.096 0.000 0.775 362 G HN 0.347 nan 8.290 nan 0.000 0.548 363 N N -0.046 118.668 118.700 0.022 0.000 2.494 363 N HA 0.037 4.777 4.740 -0.000 0.000 0.182 363 N C 1.562 176.987 175.510 -0.143 0.000 1.076 363 N CA 0.187 53.234 53.050 -0.005 0.000 0.908 363 N CB -0.185 38.328 38.487 0.043 0.000 0.967 363 N HN 0.397 nan 8.380 nan 0.000 0.449 364 F N 1.287 121.227 119.950 -0.017 0.000 2.113 364 F HA -0.186 4.340 4.527 -0.000 0.000 0.297 364 F C 2.638 178.334 175.800 -0.173 0.000 1.103 364 F CA 0.885 58.870 58.000 -0.025 0.000 1.248 364 F CB -0.166 38.850 39.000 0.026 0.000 0.999 364 F HN -0.051 nan 8.300 nan 0.000 0.475 365 K N 0.513 120.717 120.400 -0.326 0.000 2.057 365 K HA -0.021 4.298 4.320 -0.000 0.000 0.206 365 K C 2.215 178.553 176.600 -0.436 0.000 1.050 365 K CA 0.979 56.710 56.287 -0.927 0.000 0.935 365 K CB -0.840 31.054 32.500 -1.009 0.000 0.715 365 K HN 0.275 nan 8.250 nan 0.000 0.439 366 A N 0.834 123.417 122.820 -0.395 0.000 1.883 366 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 366 A C 2.200 179.807 177.584 0.037 0.000 1.186 366 A CA 1.758 53.615 52.037 -0.300 0.000 0.624 366 A CB -0.606 18.204 19.000 -0.317 0.000 0.822 366 A HN 0.403 nan 8.150 nan 0.000 0.444 367 L N -1.881 119.396 121.223 0.090 0.000 2.056 367 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 367 L C 2.273 179.207 176.870 0.107 0.000 1.078 367 L CA 1.603 56.497 54.840 0.089 0.000 0.749 367 L CB -1.478 40.594 42.059 0.023 0.000 0.901 367 L HN 0.531 nan 8.230 nan 0.000 0.433 368 F N 0.964 120.923 119.950 0.016 0.000 2.134 368 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 368 F C 2.376 178.205 175.800 0.047 0.000 1.097 368 F CA 1.721 59.766 58.000 0.074 0.000 1.264 368 F CB 0.022 39.143 39.000 0.203 0.000 1.001 368 F HN 0.213 nan 8.300 nan 0.000 0.479 369 E N -0.074 120.178 120.200 0.087 0.000 2.158 369 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 369 E C 2.304 178.869 176.600 -0.059 0.000 0.982 369 E CA 0.714 57.110 56.400 -0.006 0.000 0.823 369 E CB -0.302 29.405 29.700 0.012 0.000 0.766 369 E HN 0.496 nan 8.360 nan 0.000 0.468 370 A N 1.166 123.976 122.820 -0.017 0.000 1.929 370 A HA -0.106 4.213 4.320 -0.000 0.000 0.216 370 A C 2.126 179.696 177.584 -0.023 0.000 1.176 370 A CA 0.791 52.838 52.037 0.016 0.000 0.628 370 A CB -0.379 18.691 19.000 0.117 0.000 0.816 370 A HN 0.108 nan 8.150 nan 0.000 0.444 371 I N -0.822 119.706 120.570 -0.069 0.000 2.252 371 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 371 I C 2.493 178.525 176.117 -0.141 0.000 1.102 371 I CA 1.603 62.846 61.300 -0.095 0.000 1.385 371 I CB -0.181 37.752 38.000 -0.112 0.000 1.064 371 I HN 0.472 nan 8.210 nan 0.000 0.414 372 E N 0.850 120.910 120.200 -0.235 0.000 2.110 372 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 372 E C 2.343 178.879 176.600 -0.107 0.000 0.988 372 E CA 1.107 57.373 56.400 -0.224 0.000 0.804 372 E CB 0.096 29.611 29.700 -0.309 0.000 0.745 372 E HN 0.262 nan 8.360 nan 0.000 0.458 373 R N -0.478 119.977 120.500 -0.075 0.000 2.073 373 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 373 R C 2.536 178.825 176.300 -0.020 0.000 1.120 373 R CA 1.551 57.631 56.100 -0.034 0.000 0.967 373 R CB -0.148 30.142 30.300 -0.017 0.000 0.862 373 R HN 0.223 nan 8.270 nan 0.000 0.436 374 E N 0.669 120.859 120.200 -0.018 0.000 2.268 374 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 374 E C 1.678 178.271 176.600 -0.012 0.000 0.995 374 E CA 1.241 57.639 56.400 -0.003 0.000 0.836 374 E CB -0.362 29.342 29.700 0.006 0.000 0.763 374 E HN 0.543 nan 8.360 nan 0.000 0.491 375 Q N -1.216 118.567 119.800 -0.030 0.000 2.033 375 Q HA -0.009 4.331 4.340 -0.000 0.000 0.196 375 Q C 2.731 178.719 176.000 -0.019 0.000 0.970 375 Q CA 1.622 57.407 55.803 -0.029 0.000 0.828 375 Q CB -0.029 28.681 28.738 -0.048 0.000 0.895 375 Q HN 0.701 nan 8.270 nan 0.000 0.440 376 E N 1.131 121.318 120.200 -0.021 0.000 2.219 376 E HA -0.156 4.193 4.350 -0.000 0.000 0.198 376 E C 1.160 177.757 176.600 -0.005 0.000 0.998 376 E CA 1.654 58.047 56.400 -0.012 0.000 0.818 376 E CB -0.907 28.786 29.700 -0.011 0.000 0.741 376 E HN 0.438 nan 8.360 nan 0.000 0.477 377 K N 0.000 120.398 120.400 -0.003 0.000 2.780 377 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 377 K CA 0.000 56.288 56.287 0.002 0.000 0.838 377 K CB 0.000 32.504 32.500 0.006 0.000 1.064 377 K HN 0.000 nan 8.250 nan 0.000 0.543