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 2ch1_1_C DATA FIRST_RESID 2 DATA SEQUENCE KFTPPPASLR NPLIIPEKIM MGPGPSNCSK RVLTAMTNTV LSNFHAELFR DATA SEQUENCE TMDEVKDGLR YIFQTENRAT MCVSGSAHAG MEAMLSNLLE EGDRVLIAVN DATA SEQUENCE GIWAERAVEM SERYGADVRT IEGPPDRPFS LETLARAIEL HQPKCLFLTH DATA SEQUENCE GDSSSGLLQP LEGVGQICHQ HDCLLIVDAV ASLCGVPFYM DKWEIDAVYT DATA SEQUENCE GAQXVLGAPP GITPISISPK ALDVIRNRRT KSKVFYWDLL LLGNYWGCYD DATA SEQUENCE EPKRYHHTVA SNLIFALREA LAQIAEEGLE NQIKRRIECA QILYEGLGKM DATA SEQUENCE GLDIFVKDPR HRLPTVTGIM IPKGVDWWKV SQYAMNNFSL EVQGGLGPTF DATA SEQUENCE GKAWRVGIMG ECSTVQKIQF YLYGFKESLK ATHPDYIF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.310 176.600 -0.484 0.000 0.988 2 K CA 0.000 56.109 56.287 -0.297 0.000 0.838 2 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 3 F N 0.820 120.770 119.950 0.001 0.000 2.508 3 F HA 0.435 4.958 4.527 -0.007 0.000 0.325 3 F C 0.593 176.394 175.800 0.001 0.000 1.090 3 F CA -0.805 57.196 58.000 0.001 0.000 0.945 3 F CB 2.415 41.416 39.000 0.001 0.000 1.156 3 F HN 0.632 nan 8.300 nan 0.000 0.463 4 T N 4.453 119.109 114.554 0.168 0.000 2.871 4 T HA 0.156 4.502 4.350 -0.007 0.000 0.296 4 T C -1.886 172.878 174.700 0.107 0.000 0.998 4 T CA -1.204 60.958 62.100 0.103 0.000 1.162 4 T CB -0.043 68.867 68.868 0.070 0.000 0.947 4 T HN 0.373 nan 8.240 nan 0.000 0.536 5 P HA 0.234 nan 4.420 nan 0.000 0.268 5 P C -2.308 175.016 177.300 0.039 0.000 1.208 5 P CA -1.134 62.001 63.100 0.058 0.000 0.777 5 P CB -0.565 31.160 31.700 0.042 0.000 0.875 6 P HA 0.187 nan 4.420 nan 0.000 0.269 6 P C -2.220 175.087 177.300 0.012 0.000 1.215 6 P CA -0.944 62.162 63.100 0.009 0.000 0.780 6 P CB -0.926 30.773 31.700 -0.001 0.000 0.898 7 P HA 0.147 nan 4.420 nan 0.000 0.275 7 P C 0.393 177.698 177.300 0.009 0.000 1.227 7 P CA -0.304 62.802 63.100 0.010 0.000 0.781 7 P CB 0.851 32.556 31.700 0.009 0.000 0.906 8 A N 2.983 125.809 122.820 0.010 0.000 1.969 8 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 8 A C 2.176 179.766 177.584 0.009 0.000 1.169 8 A CA 1.657 53.699 52.037 0.009 0.000 0.635 8 A CB -1.368 17.637 19.000 0.010 0.000 0.810 8 A HN 0.665 nan 8.150 nan 0.000 0.445 9 S N 0.166 115.872 115.700 0.010 0.000 2.420 9 S HA -0.123 4.343 4.470 -0.007 0.000 0.237 9 S C 1.522 176.129 174.600 0.011 0.000 1.023 9 S CA 1.541 59.748 58.200 0.011 0.000 0.991 9 S CB -0.654 62.554 63.200 0.013 0.000 0.792 9 S HN 0.473 nan 8.310 nan 0.000 0.488 10 L N -0.066 121.162 121.223 0.009 0.000 2.591 10 L HA 0.265 4.600 4.340 -0.007 0.000 0.228 10 L C 2.769 179.643 176.870 0.006 0.000 1.133 10 L CA 0.156 55.000 54.840 0.007 0.000 0.880 10 L CB -0.211 41.851 42.059 0.004 0.000 1.033 10 L HN 0.234 nan 8.230 nan 0.000 0.450 11 R N -0.214 120.290 120.500 0.007 0.000 2.153 11 R HA 0.029 4.364 4.340 -0.007 0.000 0.218 11 R C 0.305 176.609 176.300 0.007 0.000 1.072 11 R CA 0.200 56.304 56.100 0.006 0.000 0.990 11 R CB 0.167 30.471 30.300 0.006 0.000 0.889 11 R HN 0.355 nan 8.270 nan 0.000 0.452 12 N N 1.749 120.454 118.700 0.008 0.000 2.530 12 N HA 0.135 4.870 4.740 -0.007 0.000 0.273 12 N C -2.366 173.150 175.510 0.010 0.000 1.173 12 N CA -1.048 52.007 53.050 0.009 0.000 0.967 12 N CB 0.307 38.800 38.487 0.010 0.000 1.109 12 N HN -0.087 nan 8.380 nan 0.000 0.453 13 P HA 0.046 nan 4.420 nan 0.000 0.269 13 P C -0.109 177.199 177.300 0.013 0.000 1.209 13 P CA -0.497 62.609 63.100 0.011 0.000 0.776 13 P CB 0.481 32.186 31.700 0.010 0.000 0.876 14 L N 4.122 125.354 121.223 0.015 0.000 2.477 14 L HA 0.216 4.552 4.340 -0.007 0.000 0.272 14 L C -0.596 176.285 176.870 0.018 0.000 1.157 14 L CA 0.612 55.462 54.840 0.018 0.000 0.889 14 L CB -0.634 41.437 42.059 0.020 0.000 1.158 14 L HN 0.230 nan 8.230 nan 0.000 0.473 15 I N 6.789 127.371 120.570 0.020 0.000 2.439 15 I HA 0.342 4.508 4.170 -0.007 0.000 0.283 15 I C -0.917 175.214 176.117 0.023 0.000 1.023 15 I CA -0.403 60.909 61.300 0.019 0.000 1.100 15 I CB 1.472 39.481 38.000 0.016 0.000 1.238 15 I HN 0.345 nan 8.210 nan 0.000 0.445 16 I N 7.675 128.260 120.570 0.025 0.000 2.382 16 I HA 0.387 4.552 4.170 -0.007 0.000 0.286 16 I C -1.758 174.376 176.117 0.029 0.000 1.002 16 I CA -2.034 59.284 61.300 0.030 0.000 1.135 16 I CB 0.909 38.930 38.000 0.035 0.000 1.288 16 I HN 0.371 nan 8.210 nan 0.000 0.448 17 P HA 0.251 nan 4.420 nan 0.000 0.272 17 P C -0.274 177.046 177.300 0.033 0.000 1.230 17 P CA -0.346 62.770 63.100 0.027 0.000 0.788 17 P CB 1.105 32.820 31.700 0.026 0.000 0.949 18 E N 1.014 121.231 120.200 0.029 0.000 2.354 18 E HA 0.239 4.584 4.350 -0.007 0.000 0.269 18 E C -0.139 176.489 176.600 0.047 0.000 1.036 18 E CA -0.120 56.300 56.400 0.035 0.000 0.876 18 E CB 0.730 30.445 29.700 0.025 0.000 1.009 18 E HN 0.310 nan 8.360 nan 0.000 0.416 19 K N 2.029 122.465 120.400 0.060 0.000 2.508 19 K HA 0.435 4.750 4.320 -0.007 0.000 0.260 19 K C -0.857 175.802 176.600 0.099 0.000 0.949 19 K CA -0.769 55.568 56.287 0.083 0.000 0.834 19 K CB 1.800 34.353 32.500 0.088 0.000 1.365 19 K HN 0.362 nan 8.250 nan 0.000 0.437 20 I N 3.124 123.777 120.570 0.138 0.000 2.287 20 I HA 0.156 4.321 4.170 -0.007 0.000 0.290 20 I C -0.072 176.152 176.117 0.179 0.000 1.069 20 I CA -0.249 61.147 61.300 0.161 0.000 1.237 20 I CB 0.496 38.634 38.000 0.229 0.000 1.418 20 I HN 0.336 nan 8.210 nan 0.000 0.481 21 M N 7.876 127.559 119.600 0.139 0.000 3.176 21 M HA 0.274 4.750 4.480 -0.007 0.000 0.284 21 M C 0.034 176.413 176.300 0.131 0.000 1.392 21 M CA 0.481 55.860 55.300 0.133 0.000 1.520 21 M CB -0.106 32.555 32.600 0.102 0.000 1.100 21 M HN 0.602 nan 8.290 nan 0.000 0.555 22 M N 0.626 120.333 119.600 0.179 0.000 2.869 22 M HA 0.276 4.752 4.480 -0.007 0.000 0.338 22 M C 0.920 177.290 176.300 0.117 0.000 1.227 22 M CA -0.315 55.063 55.300 0.130 0.000 0.946 22 M CB 0.527 33.230 32.600 0.171 0.000 1.299 22 M HN 0.521 nan 8.290 nan 0.000 0.518 23 G N 1.116 109.999 108.800 0.139 0.000 2.532 23 G HA2 0.384 4.339 3.960 -0.007 0.000 0.291 23 G HA3 0.384 4.339 3.960 -0.007 0.000 0.291 23 G C -2.240 172.709 174.900 0.082 0.000 1.349 23 G CA -0.882 44.298 45.100 0.133 0.000 1.038 23 G HN 0.128 nan 8.290 nan 0.000 0.518 24 P HA 0.245 nan 4.420 nan 0.000 0.253 24 P C 0.285 177.633 177.300 0.080 0.000 1.508 24 P CA 0.588 63.733 63.100 0.075 0.000 0.883 24 P CB 0.157 31.916 31.700 0.099 0.000 1.519 25 G N 1.056 109.906 108.800 0.083 0.000 2.521 25 G HA2 0.099 4.054 3.960 -0.007 0.000 0.589 25 G HA3 0.099 4.054 3.960 -0.007 0.000 0.589 25 G C -3.381 171.581 174.900 0.103 0.000 1.501 25 G CA -0.968 44.179 45.100 0.078 0.000 0.887 25 G HN -0.077 nan 8.290 nan 0.000 0.654 26 P HA 0.536 nan 4.420 nan 0.000 0.277 26 P C 0.460 177.799 177.300 0.066 0.000 1.240 26 P CA -0.270 62.872 63.100 0.070 0.000 0.798 26 P CB 1.334 33.077 31.700 0.071 0.000 0.979 27 S N 1.093 116.822 115.700 0.048 0.000 2.652 27 S HA 0.259 4.725 4.470 -0.007 0.000 0.270 27 S C 0.336 174.964 174.600 0.047 0.000 1.243 27 S CA -0.902 57.324 58.200 0.044 0.000 0.999 27 S CB 0.163 63.377 63.200 0.024 0.000 0.973 27 S HN 0.352 nan 8.310 nan 0.000 0.544 28 N N 0.613 119.341 118.700 0.047 0.000 2.468 28 N HA 0.147 4.883 4.740 -0.007 0.000 0.265 28 N C -0.457 175.073 175.510 0.033 0.000 1.199 28 N CA 0.054 53.130 53.050 0.043 0.000 0.928 28 N CB 0.157 38.670 38.487 0.044 0.000 1.059 28 N HN 0.552 nan 8.380 nan 0.000 0.467 29 C N 1.542 120.863 119.300 0.034 0.000 2.466 29 C HA 0.260 4.716 4.460 -0.007 0.000 0.379 29 C C 1.439 176.445 174.990 0.026 0.000 1.251 29 C CA -0.957 58.079 59.018 0.030 0.000 2.263 29 C CB 0.251 28.012 27.740 0.036 0.000 2.511 29 C HN 0.736 nan 8.230 nan 0.000 0.573 30 S N 2.602 118.315 115.700 0.022 0.000 2.584 30 S HA 0.068 4.534 4.470 -0.007 0.000 0.270 30 S C 1.208 175.821 174.600 0.021 0.000 1.346 30 S CA -0.186 58.025 58.200 0.018 0.000 1.018 30 S CB 0.501 63.710 63.200 0.015 0.000 0.899 30 S HN 0.856 nan 8.310 nan 0.000 0.542 31 K N 1.346 121.756 120.400 0.016 0.000 2.059 31 K HA -0.251 4.065 4.320 -0.007 0.000 0.212 31 K C 2.364 178.975 176.600 0.019 0.000 1.050 31 K CA 1.837 58.134 56.287 0.016 0.000 0.927 31 K CB -0.362 32.144 32.500 0.010 0.000 0.714 31 K HN 0.810 nan 8.250 nan 0.000 0.447 32 R N 0.422 120.932 120.500 0.016 0.000 2.083 32 R HA -0.131 4.204 4.340 -0.007 0.000 0.237 32 R C 2.209 178.526 176.300 0.029 0.000 1.137 32 R CA 1.756 57.866 56.100 0.017 0.000 0.951 32 R CB -0.296 30.012 30.300 0.013 0.000 0.851 32 R HN 0.078 nan 8.270 nan 0.000 0.434 33 V N 1.456 121.390 119.914 0.034 0.000 2.295 33 V HA -0.252 3.864 4.120 -0.007 0.000 0.246 33 V C 2.439 178.568 176.094 0.057 0.000 1.049 33 V CA 1.801 64.130 62.300 0.048 0.000 1.024 33 V CB -0.403 31.445 31.823 0.041 0.000 0.648 33 V HN 0.341 nan 8.190 nan 0.000 0.447 34 L N 0.473 121.724 121.223 0.047 0.000 2.046 34 L HA -0.160 4.176 4.340 -0.007 0.000 0.208 34 L C 2.724 179.627 176.870 0.054 0.000 1.077 34 L CA 2.117 56.987 54.840 0.050 0.000 0.747 34 L CB -0.990 41.093 42.059 0.040 0.000 0.896 34 L HN 0.581 nan 8.230 nan 0.000 0.432 35 T N -3.169 111.410 114.554 0.043 0.000 3.055 35 T HA 0.031 4.376 4.350 -0.007 0.000 0.265 35 T C 1.859 176.586 174.700 0.045 0.000 1.111 35 T CA 0.625 62.748 62.100 0.037 0.000 1.118 35 T CB -0.174 68.706 68.868 0.020 0.000 0.909 35 T HN 0.278 nan 8.240 nan 0.000 0.501 36 A N 1.751 124.608 122.820 0.061 0.000 2.024 36 A HA 0.105 4.420 4.320 -0.007 0.000 0.220 36 A C 2.367 180.063 177.584 0.187 0.000 1.164 36 A CA 1.341 53.431 52.037 0.088 0.000 0.643 36 A CB -0.834 18.236 19.000 0.117 0.000 0.806 36 A HN 0.566 nan 8.150 nan 0.000 0.451 37 M N -1.402 118.300 119.600 0.171 0.000 2.476 37 M HA -0.076 4.400 4.480 -0.007 0.000 0.262 37 M C 1.792 178.206 176.300 0.190 0.000 1.079 37 M CA 1.228 56.648 55.300 0.201 0.000 1.104 37 M CB -0.282 32.391 32.600 0.121 0.000 1.409 37 M HN 0.323 nan 8.290 nan 0.000 0.467 38 T N 0.806 115.436 114.554 0.126 0.000 3.113 38 T HA 0.024 4.370 4.350 -0.007 0.000 0.263 38 T C 0.746 175.492 174.700 0.077 0.000 1.143 38 T CA 0.234 62.385 62.100 0.084 0.000 1.090 38 T CB -0.232 68.664 68.868 0.047 0.000 0.922 38 T HN 0.357 nan 8.240 nan 0.000 0.521 39 N N 1.758 120.510 118.700 0.087 0.000 2.399 39 N HA 0.069 4.805 4.740 -0.007 0.000 0.250 39 N C 0.035 175.636 175.510 0.152 0.000 1.272 39 N CA 0.303 53.346 53.050 -0.012 0.000 0.928 39 N CB 0.500 38.726 38.487 -0.435 0.000 1.158 39 N HN 0.127 nan 8.380 nan 0.000 0.463 40 T N 0.741 115.345 114.554 0.084 0.000 2.905 40 T HA 0.025 4.370 4.350 -0.007 0.000 0.299 40 T C 0.548 175.415 174.700 0.279 0.000 1.024 40 T CA -0.265 61.917 62.100 0.138 0.000 1.151 40 T CB 0.167 69.083 68.868 0.080 0.000 0.987 40 T HN 0.110 nan 8.240 nan 0.000 0.535 41 V N 5.853 125.884 119.914 0.195 0.000 2.485 41 V HA 0.098 4.213 4.120 -0.007 0.000 0.287 41 V C 0.609 176.788 176.094 0.141 0.000 1.022 41 V CA 0.014 62.403 62.300 0.148 0.000 1.067 41 V CB -0.441 31.424 31.823 0.070 0.000 0.967 41 V HN 0.625 nan 8.190 nan 0.000 0.479 42 L N 3.845 125.154 121.223 0.143 0.000 2.360 42 L HA 0.451 4.786 4.340 -0.007 0.000 0.271 42 L C 0.753 177.577 176.870 -0.076 0.000 1.057 42 L CA -0.074 54.854 54.840 0.147 0.000 0.803 42 L CB 1.556 43.751 42.059 0.227 0.000 1.207 42 L HN 0.636 nan 8.230 nan 0.000 0.445 43 S N 0.499 115.989 115.700 -0.351 0.000 2.579 43 S HA 0.064 4.530 4.470 -0.007 0.000 0.275 43 S C 1.202 175.553 174.600 -0.414 0.000 1.345 43 S CA -0.550 57.332 58.200 -0.531 0.000 1.031 43 S CB 0.470 63.111 63.200 -0.931 0.000 0.892 43 S HN 0.641 nan 8.310 nan 0.000 0.529 44 N N 1.883 120.448 118.700 -0.224 0.000 2.205 44 N HA -0.094 4.641 4.740 -0.007 0.000 0.186 44 N C 0.529 175.766 175.510 -0.456 0.000 1.015 44 N CA 1.402 54.340 53.050 -0.187 0.000 0.862 44 N CB -0.262 38.215 38.487 -0.016 0.000 0.986 44 N HN 0.616 nan 8.380 nan 0.000 0.429 45 F N 0.061 119.862 119.950 -0.248 0.000 2.639 45 F HA 0.182 4.705 4.527 -0.007 0.000 0.302 45 F C 0.391 176.043 175.800 -0.247 0.000 1.097 45 F CA -0.551 57.310 58.000 -0.232 0.000 1.294 45 F CB -0.172 38.912 39.000 0.139 0.000 1.027 45 F HN -0.131 nan 8.300 nan 0.000 0.550 46 H N 0.238 119.148 119.070 -0.267 0.000 2.964 46 H HA 0.193 4.745 4.556 -0.008 0.000 0.328 46 H C 1.397 176.562 175.328 -0.272 0.000 1.030 46 H CA -0.032 55.907 56.048 -0.181 0.000 1.445 46 H CB 0.925 30.615 29.762 -0.119 0.000 1.449 46 H HN 0.246 nan 8.280 nan 0.000 0.581 47 A N 4.077 126.934 122.820 0.063 0.000 1.908 47 A HA -0.227 4.089 4.320 -0.007 0.000 0.218 47 A C 2.043 179.657 177.584 0.050 0.000 1.181 47 A CA 1.830 53.929 52.037 0.104 0.000 0.627 47 A CB -0.211 18.846 19.000 0.095 0.000 0.818 47 A HN 0.747 nan 8.150 nan 0.000 0.445 48 E N -0.605 119.602 120.200 0.013 0.000 2.204 48 E HA -0.095 4.251 4.350 -0.007 0.000 0.194 48 E C 1.770 178.396 176.600 0.044 0.000 0.989 48 E CA 0.870 57.283 56.400 0.022 0.000 0.824 48 E CB -0.272 29.428 29.700 -0.001 0.000 0.756 48 E HN 0.540 nan 8.360 nan 0.000 0.477 49 L N -0.229 120.980 121.223 -0.024 0.000 2.023 49 L HA -0.031 4.305 4.340 -0.007 0.000 0.205 49 L C 1.828 178.615 176.870 -0.138 0.000 1.073 49 L CA 1.625 56.407 54.840 -0.096 0.000 0.745 49 L CB -0.536 41.366 42.059 -0.262 0.000 0.900 49 L HN 0.123 nan 8.230 nan 0.000 0.435 50 F N -0.162 119.702 119.950 -0.143 0.000 2.154 50 F HA -0.279 4.244 4.527 -0.008 0.000 0.301 50 F C 2.793 178.514 175.800 -0.131 0.000 1.087 50 F CA 1.325 59.193 58.000 -0.219 0.000 1.274 50 F CB -0.361 38.524 39.000 -0.191 0.000 1.009 50 F HN 0.144 nan 8.300 nan 0.000 0.485 51 R N 0.553 121.127 120.500 0.124 0.000 2.070 51 R HA -0.145 4.191 4.340 -0.007 0.000 0.233 51 R C 2.058 178.397 176.300 0.066 0.000 1.137 51 R CA 2.123 58.269 56.100 0.077 0.000 0.945 51 R CB -0.707 29.629 30.300 0.060 0.000 0.845 51 R HN 0.141 nan 8.270 nan 0.000 0.430 52 T N 1.553 116.153 114.554 0.077 0.000 2.684 52 T HA -0.200 4.145 4.350 -0.007 0.000 0.267 52 T C 1.920 176.677 174.700 0.094 0.000 1.036 52 T CA 1.998 64.163 62.100 0.108 0.000 1.148 52 T CB -0.179 68.810 68.868 0.203 0.000 0.863 52 T HN 0.270 nan 8.240 nan 0.000 0.436 53 M N 1.049 120.659 119.600 0.017 0.000 2.080 53 M HA -0.142 4.334 4.480 -0.007 0.000 0.260 53 M C 2.097 178.481 176.300 0.140 0.000 1.068 53 M CA 1.546 56.832 55.300 -0.022 0.000 1.109 53 M CB -0.478 31.863 32.600 -0.431 0.000 1.342 53 M HN 0.107 nan 8.290 nan 0.000 0.405 54 D N 0.298 120.744 120.400 0.076 0.000 2.117 54 D HA -0.141 4.494 4.640 -0.007 0.000 0.197 54 D C 1.861 178.216 176.300 0.090 0.000 0.987 54 D CA 1.277 55.326 54.000 0.081 0.000 0.829 54 D CB -0.369 40.453 40.800 0.037 0.000 0.961 54 D HN 0.466 nan 8.370 nan 0.000 0.460 55 E N 0.315 120.563 120.200 0.080 0.000 2.118 55 E HA -0.133 4.213 4.350 -0.007 0.000 0.195 55 E C 2.255 178.910 176.600 0.092 0.000 0.992 55 E CA 0.627 57.069 56.400 0.071 0.000 0.804 55 E CB 0.039 29.776 29.700 0.062 0.000 0.741 55 E HN 0.088 nan 8.360 nan 0.000 0.458 56 V N 1.568 121.566 119.914 0.140 0.000 2.307 56 V HA -0.267 3.849 4.120 -0.007 0.000 0.245 56 V C 2.150 178.325 176.094 0.136 0.000 1.045 56 V CA 1.762 64.157 62.300 0.158 0.000 1.024 56 V CB -0.362 31.619 31.823 0.262 0.000 0.651 56 V HN 0.206 nan 8.190 nan 0.000 0.449 57 K N -0.222 120.286 120.400 0.179 0.000 2.063 57 K HA -0.225 4.091 4.320 -0.007 0.000 0.208 57 K C 1.892 178.548 176.600 0.092 0.000 1.048 57 K CA 1.862 58.227 56.287 0.130 0.000 0.928 57 K CB -0.412 32.178 32.500 0.151 0.000 0.713 57 K HN 0.487 nan 8.250 nan 0.000 0.442 58 D N 0.166 120.615 120.400 0.082 0.000 2.084 58 D HA -0.128 4.508 4.640 -0.007 0.000 0.194 58 D C 2.039 178.386 176.300 0.079 0.000 0.990 58 D CA 1.520 55.560 54.000 0.067 0.000 0.826 58 D CB -0.717 40.107 40.800 0.040 0.000 0.971 58 D HN 0.354 nan 8.370 nan 0.000 0.453 59 G N 0.737 109.576 108.800 0.066 0.000 2.469 59 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.220 59 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.220 59 G C 1.582 176.508 174.900 0.043 0.000 1.136 59 G CA 0.493 45.639 45.100 0.076 0.000 0.759 59 G HN 0.136 nan 8.290 nan 0.000 0.562 60 L N 0.365 121.583 121.223 -0.009 0.000 2.005 60 L HA 0.072 4.407 4.340 -0.007 0.000 0.207 60 L C 2.963 179.828 176.870 -0.008 0.000 1.072 60 L CA 1.409 56.173 54.840 -0.125 0.000 0.744 60 L CB -1.066 40.974 42.059 -0.031 0.000 0.895 60 L HN 0.174 nan 8.230 nan 0.000 0.433 61 R N -1.959 118.616 120.500 0.125 0.000 2.103 61 R HA -0.276 4.060 4.340 -0.007 0.000 0.242 61 R C 2.250 178.649 176.300 0.164 0.000 1.142 61 R CA 1.903 58.105 56.100 0.169 0.000 0.960 61 R CB -0.683 29.697 30.300 0.135 0.000 0.858 61 R HN 0.317 nan 8.270 nan 0.000 0.439 62 Y N 1.856 122.157 120.300 0.002 0.000 2.114 62 Y HA -0.198 4.347 4.550 -0.009 0.000 0.284 62 Y C 2.027 177.903 175.900 -0.039 0.000 1.143 62 Y CA 1.796 59.888 58.100 -0.013 0.000 1.135 62 Y CB -0.316 38.128 38.460 -0.027 0.000 0.980 62 Y HN 0.081 nan 8.280 nan 0.000 0.499 63 I N -3.370 117.040 120.570 -0.266 0.000 2.617 63 I HA -0.117 4.048 4.170 -0.007 0.000 0.256 63 I C 1.780 177.719 176.117 -0.296 0.000 1.167 63 I CA 1.300 62.340 61.300 -0.433 0.000 1.469 63 I CB -0.847 36.899 38.000 -0.423 0.000 1.098 63 I HN 0.084 nan 8.210 nan 0.000 0.436 64 F N 1.026 120.907 119.950 -0.115 0.000 2.615 64 F HA 0.119 4.642 4.527 -0.006 0.000 0.297 64 F C 0.680 176.516 175.800 0.060 0.000 1.124 64 F CA -0.146 57.839 58.000 -0.026 0.000 1.451 64 F CB 0.228 39.221 39.000 -0.011 0.000 1.103 64 F HN 0.100 nan 8.300 nan 0.000 0.569 65 Q N 1.435 121.320 119.800 0.142 0.000 2.455 65 Q HA -0.200 4.136 4.340 -0.007 0.000 0.343 65 Q C -0.168 175.893 176.000 0.101 0.000 1.458 65 Q CA 1.027 56.878 55.803 0.080 0.000 0.923 65 Q CB -1.838 26.915 28.738 0.025 0.000 1.149 65 Q HN 0.387 nan 8.270 nan 0.000 0.357 66 T N -1.795 112.835 114.554 0.127 0.000 2.841 66 T HA 0.492 4.838 4.350 -0.007 0.000 0.296 66 T C 0.042 174.792 174.700 0.083 0.000 1.166 66 T CA -0.362 61.794 62.100 0.092 0.000 1.007 66 T CB 1.494 70.420 68.868 0.096 0.000 1.253 66 T HN 0.263 nan 8.240 nan 0.000 0.511 67 E N 0.589 120.822 120.200 0.056 0.000 2.603 67 E HA 0.230 4.575 4.350 -0.007 0.000 0.211 67 E C -0.216 176.410 176.600 0.043 0.000 0.995 67 E CA -0.235 56.195 56.400 0.050 0.000 0.990 67 E CB 0.313 30.033 29.700 0.035 0.000 1.036 67 E HN 0.573 nan 8.360 nan 0.000 0.475 68 N N 1.354 120.079 118.700 0.042 0.000 2.357 68 N HA -0.035 4.700 4.740 -0.007 0.000 0.257 68 N C 0.905 176.434 175.510 0.033 0.000 1.250 68 N CA 0.119 53.188 53.050 0.032 0.000 0.862 68 N CB 0.718 39.215 38.487 0.016 0.000 1.066 68 N HN 0.083 nan 8.380 nan 0.000 0.468 69 R N 1.992 122.510 120.500 0.031 0.000 2.075 69 R HA 0.027 4.363 4.340 -0.007 0.000 0.226 69 R C 0.680 176.971 176.300 -0.016 0.000 1.114 69 R CA 0.599 56.710 56.100 0.018 0.000 0.972 69 R CB 0.101 30.421 30.300 0.034 0.000 0.869 69 R HN 0.535 nan 8.270 nan 0.000 0.437 70 A N 1.862 124.686 122.820 0.006 0.000 3.048 70 A HA 0.119 4.434 4.320 -0.007 0.000 0.264 70 A C -0.542 177.015 177.584 -0.046 0.000 1.796 70 A CA 0.316 52.336 52.037 -0.028 0.000 1.445 70 A CB -0.278 18.783 19.000 0.102 0.000 1.074 70 A HN 0.018 nan 8.150 nan 0.000 0.621 71 T N 3.157 117.681 114.554 -0.050 0.000 2.792 71 T HA 0.671 5.017 4.350 -0.007 0.000 0.280 71 T C -0.057 174.570 174.700 -0.121 0.000 0.990 71 T CA -0.253 61.828 62.100 -0.032 0.000 0.960 71 T CB 0.916 69.822 68.868 0.062 0.000 0.939 71 T HN 0.778 nan 8.240 nan 0.000 0.439 72 M N 0.723 120.161 119.600 -0.269 0.000 3.604 72 M HA 0.738 5.213 4.480 -0.007 0.000 0.301 72 M C -1.817 173.982 176.300 -0.836 0.000 1.414 72 M CA -0.892 53.959 55.300 -0.748 0.000 0.860 72 M CB 1.222 33.338 32.600 -0.807 0.000 1.797 72 M HN 0.456 nan 8.290 nan 0.000 0.489 73 C N 1.262 119.723 119.300 -1.399 0.000 2.507 73 C HA 0.803 5.259 4.460 -0.007 0.000 0.319 73 C C 0.006 174.786 174.990 -0.350 0.000 1.208 73 C CA -0.609 58.031 59.018 -0.630 0.000 1.619 73 C CB 1.707 29.225 27.740 -0.370 0.000 2.230 73 C HN 0.546 nan 8.230 nan 0.000 0.492 74 V N 2.940 122.765 119.914 -0.148 0.000 2.546 74 V HA 0.213 4.329 4.120 -0.007 0.000 0.284 74 V C 0.560 176.701 176.094 0.079 0.000 1.050 74 V CA 0.227 62.509 62.300 -0.031 0.000 0.981 74 V CB 1.789 33.561 31.823 -0.084 0.000 0.990 74 V HN 0.984 nan 8.190 nan 0.000 0.474 75 S N 3.858 119.636 115.700 0.131 0.000 3.869 75 S HA 0.602 5.067 4.470 -0.007 0.000 0.241 75 S C 0.422 175.208 174.600 0.310 0.000 1.363 75 S CA 0.074 58.414 58.200 0.234 0.000 0.894 75 S CB -0.060 63.329 63.200 0.316 0.000 1.519 75 S HN 1.137 nan 8.310 nan 0.000 0.470 76 G N 0.871 109.807 108.800 0.227 0.000 2.466 76 G HA2 0.483 4.439 3.960 -0.007 0.000 0.291 76 G HA3 0.483 4.439 3.960 -0.007 0.000 0.291 76 G C -0.529 174.446 174.900 0.125 0.000 1.460 76 G CA -0.608 44.625 45.100 0.222 0.000 0.791 76 G HN 0.448 nan 8.290 nan 0.000 0.505 77 S N -0.429 115.341 115.700 0.115 0.000 2.640 77 S HA 0.576 5.042 4.470 -0.007 0.000 0.262 77 S C 2.066 176.702 174.600 0.060 0.000 1.232 77 S CA 0.838 59.094 58.200 0.094 0.000 0.988 77 S CB 1.087 64.357 63.200 0.116 0.000 1.034 77 S HN 2.045 nan 8.310 nan 0.000 0.569 78 A N 0.123 122.975 122.820 0.053 0.000 1.940 78 A HA -0.108 4.208 4.320 -0.007 0.000 0.219 78 A C 1.940 179.439 177.584 -0.141 0.000 1.176 78 A CA 2.112 54.140 52.037 -0.015 0.000 0.631 78 A CB -1.758 17.235 19.000 -0.012 0.000 0.814 78 A HN 0.983 nan 8.150 nan 0.000 0.446 79 H N -0.282 118.728 119.070 -0.100 0.000 2.357 79 H HA -0.104 4.448 4.556 -0.008 0.000 0.296 79 H C 2.399 177.560 175.328 -0.279 0.000 1.108 79 H CA 1.987 57.964 56.048 -0.119 0.000 1.273 79 H CB -0.179 29.580 29.762 -0.006 0.000 1.367 79 H HN 0.539 nan 8.280 nan 0.000 0.498 80 A N 0.130 122.853 122.820 -0.160 0.000 1.969 80 A HA -0.077 4.238 4.320 -0.007 0.000 0.218 80 A C 2.703 179.853 177.584 -0.724 0.000 1.169 80 A CA 1.398 53.138 52.037 -0.494 0.000 0.635 80 A CB -1.087 17.820 19.000 -0.154 0.000 0.810 80 A HN 0.521 nan 8.150 nan 0.000 0.445 81 G N -0.474 107.986 108.800 -0.566 0.000 2.459 81 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.217 81 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.217 81 G C 1.657 175.965 174.900 -0.986 0.000 1.183 81 G CA 1.256 45.917 45.100 -0.731 0.000 0.776 81 G HN 0.482 nan 8.290 nan 0.000 0.552 82 M N 0.194 119.116 119.600 -1.128 0.000 2.065 82 M HA -0.101 4.375 4.480 -0.007 0.000 0.259 82 M C 2.554 178.610 176.300 -0.408 0.000 1.069 82 M CA 1.786 56.684 55.300 -0.670 0.000 1.110 82 M CB -0.210 32.173 32.600 -0.362 0.000 1.328 82 M HN 0.178 nan 8.290 nan 0.000 0.405 83 E N 0.390 120.318 120.200 -0.453 0.000 2.097 83 E HA -0.226 4.120 4.350 -0.007 0.000 0.196 83 E C 1.993 178.245 176.600 -0.581 0.000 1.000 83 E CA 1.656 57.836 56.400 -0.366 0.000 0.804 83 E CB -0.485 28.853 29.700 -0.604 0.000 0.740 83 E HN 0.687 nan 8.360 nan 0.000 0.454 84 A N 1.374 123.619 122.820 -0.958 0.000 1.877 84 A HA -0.178 4.138 4.320 -0.007 0.000 0.216 84 A C 2.207 179.607 177.584 -0.306 0.000 1.186 84 A CA 1.603 53.210 52.037 -0.717 0.000 0.620 84 A CB -0.341 18.308 19.000 -0.584 0.000 0.822 84 A HN 0.107 nan 8.150 nan 0.000 0.443 85 M N -0.301 119.143 119.600 -0.260 0.000 2.117 85 M HA -0.061 4.415 4.480 -0.007 0.000 0.262 85 M C 2.138 178.381 176.300 -0.094 0.000 1.065 85 M CA 1.305 56.539 55.300 -0.109 0.000 1.114 85 M CB -1.552 31.045 32.600 -0.004 0.000 1.361 85 M HN 0.385 nan 8.290 nan 0.000 0.408 86 L N -0.271 120.879 121.223 -0.123 0.000 2.072 86 L HA -0.152 4.184 4.340 -0.007 0.000 0.205 86 L C 2.667 179.366 176.870 -0.284 0.000 1.079 86 L CA 1.452 56.230 54.840 -0.104 0.000 0.752 86 L CB -0.825 41.247 42.059 0.021 0.000 0.906 86 L HN 0.398 nan 8.230 nan 0.000 0.436 87 S N -0.980 114.410 115.700 -0.517 0.000 2.436 87 S HA -0.076 4.390 4.470 -0.007 0.000 0.228 87 S C 1.654 176.101 174.600 -0.254 0.000 1.014 87 S CA 0.635 58.404 58.200 -0.719 0.000 0.950 87 S CB -0.334 62.397 63.200 -0.782 0.000 0.784 87 S HN 0.413 nan 8.310 nan 0.000 0.504 88 N N 1.546 120.165 118.700 -0.134 0.000 2.220 88 N HA 0.159 4.894 4.740 -0.007 0.000 0.182 88 N C 1.639 177.118 175.510 -0.051 0.000 1.023 88 N CA 1.281 54.296 53.050 -0.059 0.000 0.856 88 N CB -0.211 38.259 38.487 -0.029 0.000 0.997 88 N HN 0.410 nan 8.380 nan 0.000 0.429 89 L N 0.844 122.036 121.223 -0.051 0.000 2.492 89 L HA 0.178 4.514 4.340 -0.007 0.000 0.223 89 L C 0.323 177.185 176.870 -0.013 0.000 1.132 89 L CA 0.316 55.143 54.840 -0.021 0.000 0.850 89 L CB 0.015 42.072 42.059 -0.002 0.000 0.966 89 L HN -0.017 nan 8.230 nan 0.000 0.454 90 L N -0.389 120.816 121.223 -0.030 0.000 2.346 90 L HA 0.408 4.744 4.340 -0.007 0.000 0.276 90 L C -0.239 176.630 176.870 -0.003 0.000 1.006 90 L CA -0.434 54.403 54.840 -0.005 0.000 0.817 90 L CB 2.161 44.227 42.059 0.011 0.000 1.272 90 L HN -0.018 nan 8.230 nan 0.000 0.421 91 E N 0.840 121.050 120.200 0.016 0.000 2.259 91 E HA 0.288 4.634 4.350 -0.007 0.000 0.257 91 E C -0.995 175.631 176.600 0.042 0.000 0.998 91 E CA -0.978 55.437 56.400 0.026 0.000 0.866 91 E CB 1.589 31.301 29.700 0.021 0.000 1.220 91 E HN 0.450 nan 8.360 nan 0.000 0.415 92 E N -0.328 119.901 120.200 0.048 0.000 2.480 92 E HA 0.087 4.432 4.350 -0.007 0.000 0.258 92 E C 0.570 177.194 176.600 0.040 0.000 0.984 92 E CA 1.216 57.647 56.400 0.052 0.000 0.930 92 E CB 0.060 29.790 29.700 0.050 0.000 0.936 92 E HN 0.733 nan 8.360 nan 0.000 0.466 93 G N 3.965 112.789 108.800 0.040 0.000 2.241 93 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.244 93 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.244 93 G C -0.170 174.748 174.900 0.031 0.000 0.998 93 G CA 0.055 45.174 45.100 0.032 0.000 0.621 93 G HN 0.635 nan 8.290 nan 0.000 0.519 94 D N 1.236 121.656 120.400 0.032 0.000 2.488 94 D HA 0.337 4.973 4.640 -0.007 0.000 0.238 94 D C 1.091 177.409 176.300 0.029 0.000 1.138 94 D CA 0.258 54.276 54.000 0.030 0.000 0.873 94 D CB 0.403 41.221 40.800 0.029 0.000 1.183 94 D HN 0.413 nan 8.370 nan 0.000 0.458 95 R N 0.901 121.418 120.500 0.028 0.000 2.340 95 R HA 0.414 4.750 4.340 -0.007 0.000 0.300 95 R C -0.488 175.820 176.300 0.014 0.000 1.069 95 R CA -0.543 55.570 56.100 0.022 0.000 0.984 95 R CB 1.356 31.677 30.300 0.035 0.000 1.003 95 R HN 0.160 nan 8.270 nan 0.000 0.459 96 V N 5.746 125.657 119.914 -0.005 0.000 2.531 96 V HA 0.328 4.444 4.120 -0.007 0.000 0.301 96 V C -1.256 174.809 176.094 -0.048 0.000 1.034 96 V CA -1.036 61.260 62.300 -0.006 0.000 0.865 96 V CB 1.774 33.604 31.823 0.012 0.000 0.995 96 V HN 0.517 nan 8.190 nan 0.000 0.424 97 L N 8.186 129.381 121.223 -0.047 0.000 2.275 97 L HA 0.663 4.999 4.340 -0.007 0.000 0.288 97 L C -0.590 176.250 176.870 -0.049 0.000 1.046 97 L CA 0.289 55.069 54.840 -0.100 0.000 0.805 97 L CB 1.077 43.076 42.059 -0.101 0.000 1.193 97 L HN 0.612 nan 8.230 nan 0.000 0.426 98 I N 5.242 125.766 120.570 -0.077 0.000 2.447 98 I HA 0.499 4.664 4.170 -0.007 0.000 0.287 98 I C -0.094 175.963 176.117 -0.099 0.000 1.023 98 I CA -0.774 60.518 61.300 -0.014 0.000 1.083 98 I CB 1.883 39.871 38.000 -0.021 0.000 1.245 98 I HN 0.743 nan 8.210 nan 0.000 0.434 99 A N 6.862 129.577 122.820 -0.175 0.000 2.347 99 A HA 0.595 4.910 4.320 -0.007 0.000 0.287 99 A C -0.323 177.184 177.584 -0.128 0.000 1.199 99 A CA -0.279 51.465 52.037 -0.488 0.000 0.851 99 A CB 0.232 18.561 19.000 -1.118 0.000 1.118 99 A HN 0.477 nan 8.150 nan 0.000 0.525 100 V N 4.561 124.521 119.914 0.077 0.000 2.334 100 V HA 0.364 4.479 4.120 -0.007 0.000 0.281 100 V C -0.046 176.262 176.094 0.357 0.000 1.016 100 V CA -0.354 62.067 62.300 0.202 0.000 0.832 100 V CB 0.885 32.767 31.823 0.098 0.000 0.999 100 V HN 1.027 nan 8.190 nan 0.000 0.439 101 N N 3.024 121.921 118.700 0.328 0.000 2.361 101 N HA 0.337 5.072 4.740 -0.007 0.000 0.253 101 N C -0.271 175.313 175.510 0.124 0.000 1.413 101 N CA 0.346 53.514 53.050 0.197 0.000 0.821 101 N CB 1.379 39.919 38.487 0.089 0.000 1.380 101 N HN 0.690 nan 8.380 nan 0.000 0.493 102 G N -0.360 108.501 108.800 0.101 0.000 2.550 102 G HA2 0.399 4.355 3.960 -0.007 0.000 0.293 102 G HA3 0.399 4.355 3.960 -0.007 0.000 0.293 102 G C -0.218 174.624 174.900 -0.095 0.000 1.402 102 G CA -0.708 44.395 45.100 0.005 0.000 0.784 102 G HN 0.061 nan 8.290 nan 0.000 0.482 103 I N -0.747 119.624 120.570 -0.332 0.000 2.546 103 I HA 0.026 4.192 4.170 -0.007 0.000 0.255 103 I C 1.934 177.817 176.117 -0.391 0.000 1.163 103 I CA 0.888 61.908 61.300 -0.466 0.000 1.457 103 I CB 0.031 37.601 38.000 -0.717 0.000 1.092 103 I HN 0.671 nan 8.210 nan 0.000 0.434 104 W N 0.367 121.704 121.300 0.062 0.000 2.418 104 W HA -0.021 4.634 4.660 -0.007 0.000 0.292 104 W C 2.614 179.154 176.519 0.035 0.000 1.213 104 W CA 0.719 58.102 57.345 0.064 0.000 1.283 104 W CB -0.567 28.973 29.460 0.134 0.000 1.119 104 W HN 0.063 nan 8.180 nan 0.000 0.542 105 A N 0.862 123.843 122.820 0.269 0.000 1.969 105 A HA -0.204 4.111 4.320 -0.007 0.000 0.218 105 A C 1.760 179.323 177.584 -0.036 0.000 1.169 105 A CA 1.710 53.819 52.037 0.119 0.000 0.635 105 A CB -0.682 18.461 19.000 0.239 0.000 0.810 105 A HN 0.384 nan 8.150 nan 0.000 0.445 106 E N -0.457 119.731 120.200 -0.020 0.000 2.077 106 E HA -0.191 4.154 4.350 -0.007 0.000 0.193 106 E C 2.278 178.844 176.600 -0.057 0.000 0.989 106 E CA 0.962 57.331 56.400 -0.050 0.000 0.800 106 E CB -0.172 29.487 29.700 -0.068 0.000 0.746 106 E HN 0.376 nan 8.360 nan 0.000 0.452 107 R N 0.356 120.838 120.500 -0.030 0.000 2.091 107 R HA -0.120 4.215 4.340 -0.007 0.000 0.238 107 R C 2.256 178.513 176.300 -0.073 0.000 1.136 107 R CA 1.264 57.369 56.100 0.008 0.000 0.959 107 R CB -0.657 29.719 30.300 0.127 0.000 0.856 107 R HN 0.171 nan 8.270 nan 0.000 0.437 108 A N 0.688 123.381 122.820 -0.211 0.000 1.930 108 A HA -0.084 4.232 4.320 -0.007 0.000 0.217 108 A C 2.511 179.962 177.584 -0.222 0.000 1.175 108 A CA 1.314 53.121 52.037 -0.384 0.000 0.627 108 A CB -0.498 17.876 19.000 -1.044 0.000 0.815 108 A HN 0.093 nan 8.150 nan 0.000 0.443 109 V N 0.247 120.062 119.914 -0.164 0.000 2.255 109 V HA -0.300 3.815 4.120 -0.007 0.000 0.247 109 V C 2.628 178.681 176.094 -0.067 0.000 1.051 109 V CA 2.561 64.804 62.300 -0.095 0.000 1.018 109 V CB -0.817 30.964 31.823 -0.071 0.000 0.641 109 V HN 0.763 nan 8.190 nan 0.000 0.445 110 E N 0.126 120.289 120.200 -0.062 0.000 2.097 110 E HA -0.251 4.094 4.350 -0.007 0.000 0.196 110 E C 2.082 178.644 176.600 -0.063 0.000 1.000 110 E CA 2.009 58.378 56.400 -0.052 0.000 0.804 110 E CB -0.341 29.337 29.700 -0.038 0.000 0.740 110 E HN 0.581 nan 8.360 nan 0.000 0.454 111 M N -0.412 119.156 119.600 -0.053 0.000 2.200 111 M HA -0.072 4.404 4.480 -0.007 0.000 0.265 111 M C 2.323 178.630 176.300 0.010 0.000 1.066 111 M CA 1.418 56.686 55.300 -0.053 0.000 1.127 111 M CB -0.016 32.613 32.600 0.048 0.000 1.379 111 M HN 0.024 nan 8.290 nan 0.000 0.420 112 S N 0.429 116.157 115.700 0.047 0.000 2.383 112 S HA -0.123 4.343 4.470 -0.007 0.000 0.227 112 S C 1.682 176.320 174.600 0.064 0.000 1.026 112 S CA 1.163 59.424 58.200 0.101 0.000 0.981 112 S CB -0.335 62.882 63.200 0.027 0.000 0.818 112 S HN 0.477 nan 8.310 nan 0.000 0.472 113 E N 1.282 121.481 120.200 -0.000 0.000 2.031 113 E HA -0.134 4.211 4.350 -0.007 0.000 0.193 113 E C 2.378 178.959 176.600 -0.032 0.000 0.994 113 E CA 0.959 57.351 56.400 -0.013 0.000 0.800 113 E CB -0.155 29.527 29.700 -0.030 0.000 0.752 113 E HN 0.380 nan 8.360 nan 0.000 0.447 114 R N -0.065 120.374 120.500 -0.101 0.000 2.117 114 R HA -0.173 4.163 4.340 -0.007 0.000 0.243 114 R C 1.860 178.054 176.300 -0.176 0.000 1.143 114 R CA 1.504 57.492 56.100 -0.187 0.000 0.968 114 R CB -0.347 29.762 30.300 -0.319 0.000 0.863 114 R HN 0.342 nan 8.270 nan 0.000 0.444 115 Y N -0.353 119.967 120.300 0.032 0.000 2.529 115 Y HA 0.104 4.649 4.550 -0.008 0.000 0.290 115 Y C 1.474 177.391 175.900 0.029 0.000 1.177 115 Y CA 0.174 58.299 58.100 0.041 0.000 1.305 115 Y CB 0.495 38.987 38.460 0.053 0.000 1.047 115 Y HN 0.300 nan 8.280 nan 0.000 0.522 116 G N 0.363 109.236 108.800 0.122 0.000 2.147 116 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.244 116 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.244 116 G C 0.250 175.194 174.900 0.073 0.000 1.005 116 G CA -0.045 45.103 45.100 0.080 0.000 0.713 116 G HN 0.598 nan 8.290 nan 0.000 0.515 117 A N -0.434 122.434 122.820 0.081 0.000 2.287 117 A HA 0.586 4.902 4.320 -0.007 0.000 0.273 117 A C 0.377 177.981 177.584 0.033 0.000 1.091 117 A CA 0.400 52.472 52.037 0.057 0.000 0.817 117 A CB 0.564 19.601 19.000 0.062 0.000 1.069 117 A HN 0.557 nan 8.150 nan 0.000 0.492 118 D N 1.216 121.630 120.400 0.024 0.000 2.411 118 D HA 0.354 4.989 4.640 -0.007 0.000 0.225 118 D C -0.716 175.581 176.300 -0.005 0.000 1.156 118 D CA -0.054 53.954 54.000 0.014 0.000 0.874 118 D CB 0.378 41.191 40.800 0.021 0.000 1.034 118 D HN 0.104 nan 8.370 nan 0.000 0.502 119 V N 5.853 125.757 119.914 -0.017 0.000 2.408 119 V HA 0.328 4.444 4.120 -0.007 0.000 0.267 119 V C 0.525 176.569 176.094 -0.083 0.000 1.047 119 V CA -0.515 61.759 62.300 -0.044 0.000 0.937 119 V CB 0.657 32.456 31.823 -0.039 0.000 0.999 119 V HN 0.350 nan 8.190 nan 0.000 0.472 120 R N 3.366 123.774 120.500 -0.153 0.000 2.295 120 R HA 0.558 4.894 4.340 -0.007 0.000 0.324 120 R C 0.143 176.268 176.300 -0.291 0.000 0.968 120 R CA -0.361 55.549 56.100 -0.318 0.000 0.837 120 R CB 1.596 31.524 30.300 -0.620 0.000 1.133 120 R HN 0.853 nan 8.270 nan 0.000 0.450 121 T N -0.285 114.139 114.554 -0.216 0.000 2.932 121 T HA 0.692 5.037 4.350 -0.007 0.000 0.289 121 T C 0.201 174.843 174.700 -0.097 0.000 1.039 121 T CA -0.869 61.151 62.100 -0.133 0.000 1.024 121 T CB 1.656 70.488 68.868 -0.060 0.000 1.090 121 T HN 0.544 nan 8.240 nan 0.000 0.496 122 I N 0.963 121.494 120.570 -0.066 0.000 2.512 122 I HA 0.564 4.729 4.170 -0.007 0.000 0.287 122 I C -0.974 175.212 176.117 0.116 0.000 1.069 122 I CA -0.711 60.596 61.300 0.011 0.000 1.056 122 I CB 1.983 39.966 38.000 -0.030 0.000 1.229 122 I HN 0.735 nan 8.210 nan 0.000 0.429 123 E N 4.356 124.660 120.200 0.172 0.000 2.349 123 E HA 0.747 5.092 4.350 -0.007 0.000 0.265 123 E C -0.131 176.660 176.600 0.318 0.000 1.064 123 E CA -0.035 56.501 56.400 0.227 0.000 0.886 123 E CB 1.757 31.527 29.700 0.117 0.000 1.036 123 E HN 0.835 nan 8.360 nan 0.000 0.413 124 G N 1.762 110.684 108.800 0.203 0.000 2.690 124 G HA2 0.473 4.429 3.960 -0.007 0.000 0.291 124 G HA3 0.473 4.429 3.960 -0.007 0.000 0.291 124 G C -2.730 172.082 174.900 -0.146 0.000 1.403 124 G CA -1.299 43.713 45.100 -0.146 0.000 0.864 124 G HN 0.391 nan 8.290 nan 0.000 0.480 125 P HA 0.226 nan 4.420 nan 0.000 0.271 125 P C -2.013 175.221 177.300 -0.109 0.000 1.218 125 P CA -1.226 61.800 63.100 -0.123 0.000 0.780 125 P CB 1.694 33.312 31.700 -0.136 0.000 0.901 126 P HA -0.099 nan 4.420 nan 0.000 0.233 126 P C 0.409 177.798 177.300 0.149 0.000 1.167 126 P CA 1.226 64.391 63.100 0.109 0.000 0.770 126 P CB 0.032 31.884 31.700 0.252 0.000 0.837 127 D N -1.763 118.634 120.400 -0.005 0.000 2.440 127 D HA 0.112 4.748 4.640 -0.007 0.000 0.216 127 D C 0.441 176.665 176.300 -0.126 0.000 1.150 127 D CA -0.257 53.699 54.000 -0.073 0.000 0.832 127 D CB 0.172 40.755 40.800 -0.362 0.000 0.992 127 D HN 0.042 nan 8.370 nan 0.000 0.502 128 R N 0.642 121.020 120.500 -0.203 0.000 2.604 128 R HA 0.436 4.771 4.340 -0.007 0.000 0.281 128 R C -2.783 173.257 176.300 -0.434 0.000 1.020 128 R CA -1.628 54.266 56.100 -0.344 0.000 0.899 128 R CB 2.823 32.959 30.300 -0.272 0.000 1.205 128 R HN -0.029 nan 8.270 nan 0.000 0.450 129 P HA 0.134 nan 4.420 nan 0.000 0.275 129 P C -0.796 176.279 177.300 -0.375 0.000 1.266 129 P CA -0.194 62.694 63.100 -0.353 0.000 0.793 129 P CB 0.532 32.080 31.700 -0.252 0.000 1.074 130 F N -0.198 119.704 119.950 -0.079 0.000 2.396 130 F HA 0.199 4.721 4.527 -0.008 0.000 0.343 130 F C 1.702 177.467 175.800 -0.059 0.000 1.104 130 F CA 0.050 58.017 58.000 -0.055 0.000 1.161 130 F CB 0.475 39.456 39.000 -0.032 0.000 1.146 130 F HN 0.212 nan 8.300 nan 0.000 0.522 131 S N 3.422 119.188 115.700 0.110 0.000 2.614 131 S HA 0.248 4.713 4.470 -0.007 0.000 0.265 131 S C 1.091 175.724 174.600 0.055 0.000 1.303 131 S CA -0.822 57.410 58.200 0.053 0.000 1.000 131 S CB 0.831 64.049 63.200 0.031 0.000 0.935 131 S HN 0.770 nan 8.310 nan 0.000 0.551 132 L N 0.649 121.883 121.223 0.017 0.000 2.079 132 L HA -0.140 4.196 4.340 -0.007 0.000 0.210 132 L C 2.585 179.459 176.870 0.007 0.000 1.081 132 L CA 1.672 56.511 54.840 -0.001 0.000 0.752 132 L CB -0.644 41.404 42.059 -0.017 0.000 0.896 132 L HN 0.747 nan 8.230 nan 0.000 0.433 133 E N -0.458 119.752 120.200 0.016 0.000 2.017 133 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 133 E C 2.047 178.661 176.600 0.023 0.000 0.997 133 E CA 1.895 58.304 56.400 0.016 0.000 0.804 133 E CB -0.698 29.012 29.700 0.017 0.000 0.757 133 E HN 0.326 nan 8.360 nan 0.000 0.448 134 T N 1.297 115.880 114.554 0.048 0.000 2.624 134 T HA -0.189 4.157 4.350 -0.007 0.000 0.268 134 T C 1.930 176.655 174.700 0.042 0.000 1.041 134 T CA 1.489 63.633 62.100 0.073 0.000 1.159 134 T CB -0.430 68.531 68.868 0.155 0.000 0.863 134 T HN 0.052 nan 8.240 nan 0.000 0.434 135 L N 0.617 121.854 121.223 0.023 0.000 2.056 135 L HA -0.021 4.314 4.340 -0.007 0.000 0.207 135 L C 3.099 179.942 176.870 -0.045 0.000 1.078 135 L CA 1.134 55.952 54.840 -0.036 0.000 0.749 135 L CB -0.750 41.276 42.059 -0.055 0.000 0.901 135 L HN 0.239 nan 8.230 nan 0.000 0.433 136 A N 0.051 122.853 122.820 -0.031 0.000 1.908 136 A HA -0.237 4.078 4.320 -0.007 0.000 0.218 136 A C 2.433 179.978 177.584 -0.066 0.000 1.181 136 A CA 1.699 53.711 52.037 -0.041 0.000 0.627 136 A CB -0.529 18.468 19.000 -0.006 0.000 0.818 136 A HN 0.288 nan 8.150 nan 0.000 0.445 137 R N -0.796 119.684 120.500 -0.034 0.000 2.070 137 R HA -0.102 4.234 4.340 -0.007 0.000 0.233 137 R C 2.510 178.783 176.300 -0.045 0.000 1.137 137 R CA 1.360 57.439 56.100 -0.035 0.000 0.945 137 R CB -0.436 29.859 30.300 -0.008 0.000 0.845 137 R HN 0.501 nan 8.270 nan 0.000 0.430 138 A N 0.787 123.602 122.820 -0.008 0.000 1.940 138 A HA -0.172 4.144 4.320 -0.007 0.000 0.219 138 A C 2.104 179.727 177.584 0.064 0.000 1.176 138 A CA 1.391 53.468 52.037 0.067 0.000 0.631 138 A CB -0.522 18.511 19.000 0.054 0.000 0.814 138 A HN 0.279 nan 8.150 nan 0.000 0.446 139 I N -0.950 119.586 120.570 -0.057 0.000 2.202 139 I HA -0.238 3.928 4.170 -0.007 0.000 0.242 139 I C 2.530 178.496 176.117 -0.251 0.000 1.091 139 I CA 1.556 62.776 61.300 -0.134 0.000 1.368 139 I CB -0.445 37.437 38.000 -0.197 0.000 1.058 139 I HN 0.405 nan 8.210 nan 0.000 0.410 140 E N 0.930 120.925 120.200 -0.342 0.000 2.033 140 E HA -0.279 4.067 4.350 -0.007 0.000 0.199 140 E C 2.246 178.750 176.600 -0.161 0.000 1.011 140 E CA 1.557 57.775 56.400 -0.303 0.000 0.815 140 E CB -0.185 29.407 29.700 -0.180 0.000 0.755 140 E HN 0.392 nan 8.360 nan 0.000 0.451 141 L N 0.250 121.380 121.223 -0.155 0.000 1.944 141 L HA -0.285 4.051 4.340 -0.007 0.000 0.218 141 L C 2.045 178.774 176.870 -0.236 0.000 1.075 141 L CA 2.036 56.734 54.840 -0.236 0.000 0.767 141 L CB -0.265 41.569 42.059 -0.376 0.000 0.890 141 L HN 0.310 nan 8.230 nan 0.000 0.434 142 H N -0.654 118.382 119.070 -0.057 0.000 2.548 142 H HA 0.044 4.596 4.556 -0.007 0.000 0.268 142 H C 0.226 175.535 175.328 -0.032 0.000 0.975 142 H CA 0.011 56.036 56.048 -0.039 0.000 1.195 142 H CB 0.199 29.939 29.762 -0.037 0.000 1.397 142 H HN 0.310 nan 8.280 nan 0.000 0.572 143 Q N 0.485 120.312 119.800 0.045 0.000 2.423 143 Q HA -0.138 4.197 4.340 -0.007 0.000 0.332 143 Q C -2.409 173.623 176.000 0.054 0.000 1.355 143 Q CA 0.364 56.188 55.803 0.035 0.000 0.947 143 Q CB -1.379 27.383 28.738 0.040 0.000 1.189 143 Q HN 0.512 nan 8.270 nan 0.000 0.418 144 P HA 0.085 nan 4.420 nan 0.000 0.277 144 P C 0.655 177.979 177.300 0.040 0.000 1.240 144 P CA -0.266 62.858 63.100 0.038 0.000 0.798 144 P CB 0.892 32.602 31.700 0.016 0.000 0.979 145 K N 0.455 120.878 120.400 0.038 0.000 2.097 145 K HA -0.025 4.290 4.320 -0.007 0.000 0.205 145 K C -0.176 176.449 176.600 0.041 0.000 1.050 145 K CA 1.087 57.398 56.287 0.040 0.000 0.938 145 K CB -0.009 32.512 32.500 0.034 0.000 0.718 145 K HN 0.518 nan 8.250 nan 0.000 0.442 146 C N 0.233 119.554 119.300 0.037 0.000 2.797 146 C HA 0.466 4.922 4.460 -0.007 0.000 0.306 146 C C -1.110 173.900 174.990 0.034 0.000 1.207 146 C CA -1.427 57.616 59.018 0.042 0.000 1.507 146 C CB 1.312 29.087 27.740 0.059 0.000 2.028 146 C HN 0.325 nan 8.230 nan 0.000 0.475 147 L N 2.513 123.750 121.223 0.024 0.000 2.322 147 L HA 0.733 5.068 4.340 -0.007 0.000 0.281 147 L C -1.008 175.899 176.870 0.060 0.000 1.014 147 L CA -0.245 54.603 54.840 0.014 0.000 0.815 147 L CB 0.801 42.833 42.059 -0.045 0.000 1.247 147 L HN 0.675 nan 8.230 nan 0.000 0.421 148 F N 5.989 125.909 119.950 -0.051 0.000 2.427 148 F HA 0.681 5.203 4.527 -0.007 0.000 0.346 148 F C -1.432 174.344 175.800 -0.040 0.000 1.120 148 F CA -0.572 57.415 58.000 -0.021 0.000 1.033 148 F CB 0.979 39.985 39.000 0.009 0.000 1.126 148 F HN 0.382 nan 8.300 nan 0.000 0.462 149 L N 5.355 126.225 121.223 -0.589 0.000 2.365 149 L HA 0.425 4.761 4.340 -0.007 0.000 0.273 149 L C -0.278 176.248 176.870 -0.574 0.000 1.000 149 L CA -0.869 53.735 54.840 -0.394 0.000 0.819 149 L CB 2.431 44.364 42.059 -0.209 0.000 1.284 149 L HN 0.550 nan 8.230 nan 0.000 0.418 150 T N 0.793 115.263 114.554 -0.140 0.000 2.794 150 T HA 0.089 4.434 4.350 -0.007 0.000 0.296 150 T C 0.513 175.258 174.700 0.074 0.000 0.949 150 T CA -0.103 62.002 62.100 0.009 0.000 1.101 150 T CB 1.022 70.051 68.868 0.268 0.000 0.905 150 T HN 0.498 nan 8.240 nan 0.000 0.516 151 H N 3.581 122.608 119.070 -0.071 0.000 2.266 151 H HA 0.288 4.839 4.556 -0.007 0.000 0.309 151 H C 1.285 176.637 175.328 0.040 0.000 1.054 151 H CA 1.418 57.468 56.048 0.003 0.000 1.328 151 H CB -0.474 29.315 29.762 0.045 0.000 1.407 151 H HN 0.671 nan 8.280 nan 0.000 0.508 152 G N 0.559 109.270 108.800 -0.148 0.000 2.343 152 G HA2 0.269 4.224 3.960 -0.007 0.000 0.319 152 G HA3 0.269 4.224 3.960 -0.007 0.000 0.319 152 G C -1.129 173.784 174.900 0.021 0.000 1.126 152 G CA -0.478 44.543 45.100 -0.132 0.000 0.889 152 G HN 0.438 nan 8.290 nan 0.000 0.457 153 D N 1.752 122.213 120.400 0.102 0.000 2.373 153 D HA 0.172 4.807 4.640 -0.007 0.000 0.227 153 D C 1.529 177.968 176.300 0.231 0.000 1.091 153 D CA -0.355 53.789 54.000 0.240 0.000 0.840 153 D CB 1.460 42.393 40.800 0.222 0.000 1.060 153 D HN 0.300 nan 8.370 nan 0.000 0.502 154 S N 1.381 117.302 115.700 0.369 0.000 2.561 154 S HA -0.128 4.337 4.470 -0.007 0.000 0.225 154 S C 1.691 176.432 174.600 0.234 0.000 0.977 154 S CA 0.647 59.019 58.200 0.287 0.000 0.926 154 S CB -0.068 63.309 63.200 0.294 0.000 0.769 154 S HN 0.374 nan 8.310 nan 0.000 0.533 155 S N 1.566 117.381 115.700 0.192 0.000 2.501 155 S HA 0.052 4.518 4.470 -0.007 0.000 0.220 155 S C 1.753 176.254 174.600 -0.164 0.000 0.997 155 S CA 0.573 58.743 58.200 -0.051 0.000 0.919 155 S CB -0.339 62.719 63.200 -0.236 0.000 0.778 155 S HN 0.713 nan 8.310 nan 0.000 0.523 156 S N -0.288 115.360 115.700 -0.086 0.000 2.741 156 S HA 0.560 5.026 4.470 -0.007 0.000 0.245 156 S C 1.503 176.119 174.600 0.025 0.000 1.083 156 S CA 0.456 58.560 58.200 -0.160 0.000 0.873 156 S CB -0.154 63.071 63.200 0.041 0.000 0.814 156 S HN 1.501 nan 8.310 nan 0.000 0.476 157 G N 1.179 110.027 108.800 0.079 0.000 2.131 157 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.201 157 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.201 157 G C -0.445 174.524 174.900 0.116 0.000 1.000 157 G CA 0.083 45.245 45.100 0.103 0.000 0.680 157 G HN 0.720 nan 8.290 nan 0.000 0.514 158 L N 0.386 121.676 121.223 0.112 0.000 2.309 158 L HA 0.922 5.258 4.340 -0.007 0.000 0.282 158 L C -0.225 176.678 176.870 0.054 0.000 1.036 158 L CA -1.365 53.531 54.840 0.094 0.000 0.806 158 L CB 1.488 43.604 42.059 0.095 0.000 1.220 158 L HN 0.215 nan 8.230 nan 0.000 0.429 159 L N 4.127 125.374 121.223 0.040 0.000 2.313 159 L HA 0.538 4.874 4.340 -0.007 0.000 0.283 159 L C -0.744 176.145 176.870 0.033 0.000 1.013 159 L CA -0.222 54.614 54.840 -0.007 0.000 0.816 159 L CB 1.520 43.571 42.059 -0.014 0.000 1.236 159 L HN 0.781 nan 8.230 nan 0.000 0.419 160 Q N 6.747 126.590 119.800 0.070 0.000 2.331 160 Q HA 0.517 4.852 4.340 -0.007 0.000 0.257 160 Q C -2.495 173.589 176.000 0.140 0.000 0.957 160 Q CA -2.007 53.864 55.803 0.115 0.000 0.923 160 Q CB 1.394 30.231 28.738 0.165 0.000 1.212 160 Q HN 0.385 nan 8.270 nan 0.000 0.443 161 P HA -0.016 nan 4.420 nan 0.000 0.264 161 P C -0.437 176.759 177.300 -0.175 0.000 1.193 161 P CA 0.441 63.505 63.100 -0.060 0.000 0.763 161 P CB 0.606 32.276 31.700 -0.050 0.000 0.810 162 L N 1.086 122.045 121.223 -0.439 0.000 2.672 162 L HA 0.154 4.489 4.340 -0.007 0.000 0.236 162 L C 0.433 176.887 176.870 -0.694 0.000 1.092 162 L CA 0.048 54.555 54.840 -0.556 0.000 0.887 162 L CB -0.203 41.455 42.059 -0.668 0.000 1.168 162 L HN 0.290 nan 8.230 nan 0.000 0.502 163 E N 1.187 120.860 120.200 -0.878 0.000 2.585 163 E HA 0.205 4.551 4.350 -0.007 0.000 0.252 163 E C 1.142 177.557 176.600 -0.309 0.000 0.981 163 E CA 1.196 57.211 56.400 -0.643 0.000 0.943 163 E CB 0.071 29.509 29.700 -0.437 0.000 0.923 163 E HN 0.349 nan 8.360 nan 0.000 0.486 164 G N 1.528 110.201 108.800 -0.212 0.000 2.284 164 G HA2 -0.362 3.593 3.960 -0.007 0.000 0.230 164 G HA3 -0.362 3.593 3.960 -0.007 0.000 0.230 164 G C 1.161 175.996 174.900 -0.108 0.000 1.021 164 G CA 0.106 45.137 45.100 -0.115 0.000 0.619 164 G HN 0.401 nan 8.290 nan 0.000 0.510 165 V N 1.683 121.507 119.914 -0.150 0.000 2.332 165 V HA 0.006 4.121 4.120 -0.007 0.000 0.248 165 V C 3.107 179.110 176.094 -0.153 0.000 1.055 165 V CA 3.222 65.440 62.300 -0.136 0.000 1.038 165 V CB -1.248 30.484 31.823 -0.153 0.000 0.651 165 V HN 0.805 nan 8.190 nan 0.000 0.450 166 G N -1.250 107.449 108.800 -0.169 0.000 2.421 166 G HA2 -0.337 3.618 3.960 -0.007 0.000 0.216 166 G HA3 -0.337 3.618 3.960 -0.007 0.000 0.216 166 G C 1.526 176.221 174.900 -0.341 0.000 1.171 166 G CA 0.997 45.927 45.100 -0.284 0.000 0.775 166 G HN 0.533 nan 8.290 nan 0.000 0.543 167 Q N -0.059 119.682 119.800 -0.098 0.000 2.045 167 Q HA -0.157 4.179 4.340 -0.007 0.000 0.206 167 Q C 2.566 178.560 176.000 -0.010 0.000 0.991 167 Q CA 1.723 57.525 55.803 -0.001 0.000 0.851 167 Q CB -0.260 28.486 28.738 0.012 0.000 0.911 167 Q HN 0.587 nan 8.270 nan 0.000 0.418 168 I N -0.032 120.524 120.570 -0.023 0.000 2.179 168 I HA -0.363 3.802 4.170 -0.007 0.000 0.242 168 I C 2.571 178.741 176.117 0.087 0.000 1.088 168 I CA 0.869 62.200 61.300 0.050 0.000 1.357 168 I CB -0.426 37.595 38.000 0.035 0.000 1.051 168 I HN 0.406 nan 8.210 nan 0.000 0.409 169 C N 0.201 119.464 119.300 -0.062 0.000 2.413 169 C HA -0.197 4.258 4.460 -0.007 0.000 0.276 169 C C 2.821 177.816 174.990 0.008 0.000 1.248 169 C CA 0.799 59.771 59.018 -0.075 0.000 1.742 169 C CB -1.481 26.121 27.740 -0.229 0.000 2.017 169 C HN 0.508 nan 8.230 nan 0.000 0.481 170 H N 0.338 119.434 119.070 0.044 0.000 2.428 170 H HA -0.068 4.483 4.556 -0.008 0.000 0.296 170 H C 2.258 177.579 175.328 -0.012 0.000 1.062 170 H CA 1.107 57.165 56.048 0.017 0.000 1.350 170 H CB -0.658 29.107 29.762 0.004 0.000 1.403 170 H HN 0.646 nan 8.280 nan 0.000 0.533 171 Q N -0.047 119.792 119.800 0.065 0.000 2.234 171 Q HA -0.130 4.206 4.340 -0.007 0.000 0.206 171 Q C 0.764 176.600 176.000 -0.274 0.000 0.980 171 Q CA 1.059 56.786 55.803 -0.125 0.000 0.869 171 Q CB 0.108 28.722 28.738 -0.207 0.000 0.912 171 Q HN 0.652 nan 8.270 nan 0.000 0.436 172 H N -0.646 118.446 119.070 0.037 0.000 2.528 172 H HA 0.102 4.653 4.556 -0.007 0.000 0.282 172 H C -0.352 174.999 175.328 0.038 0.000 1.097 172 H CA -0.006 56.059 56.048 0.028 0.000 1.121 172 H CB 0.629 30.400 29.762 0.015 0.000 1.590 172 H HN 0.227 nan 8.280 nan 0.000 0.553 173 D N 0.696 121.172 120.400 0.126 0.000 2.870 173 D HA -0.181 4.454 4.640 -0.007 0.000 0.228 173 D C -0.277 176.091 176.300 0.114 0.000 1.147 173 D CA 0.429 54.492 54.000 0.106 0.000 0.757 173 D CB -1.301 39.543 40.800 0.072 0.000 1.091 173 D HN 0.345 nan 8.370 nan 0.000 0.429 174 C N 0.792 120.172 119.300 0.134 0.000 2.411 174 C HA 0.659 5.115 4.460 -0.007 0.000 0.330 174 C C 0.343 175.393 174.990 0.099 0.000 1.224 174 C CA -0.780 58.293 59.018 0.091 0.000 1.770 174 C CB 0.780 28.555 27.740 0.058 0.000 2.297 174 C HN 0.245 nan 8.230 nan 0.000 0.507 175 L N 5.295 126.565 121.223 0.079 0.000 2.326 175 L HA 0.400 4.736 4.340 -0.007 0.000 0.278 175 L C -0.126 176.755 176.870 0.019 0.000 1.092 175 L CA -0.527 54.364 54.840 0.084 0.000 0.810 175 L CB 1.040 43.143 42.059 0.073 0.000 1.153 175 L HN 0.528 nan 8.230 nan 0.000 0.439 176 L N 5.744 126.958 121.223 -0.016 0.000 2.257 176 L HA 0.474 4.809 4.340 -0.007 0.000 0.290 176 L C -0.448 176.402 176.870 -0.033 0.000 1.044 176 L CA -0.160 54.643 54.840 -0.061 0.000 0.810 176 L CB 1.063 43.044 42.059 -0.129 0.000 1.193 176 L HN 0.475 nan 8.230 nan 0.000 0.425 177 I N 5.737 126.285 120.570 -0.038 0.000 2.404 177 I HA 0.718 4.884 4.170 -0.007 0.000 0.293 177 I C -1.284 174.696 176.117 -0.227 0.000 0.992 177 I CA -0.226 61.047 61.300 -0.043 0.000 1.149 177 I CB 1.828 39.882 38.000 0.089 0.000 1.315 177 I HN 0.298 nan 8.210 nan 0.000 0.446 178 V N 6.265 126.036 119.914 -0.240 0.000 2.656 178 V HA 0.403 4.518 4.120 -0.007 0.000 0.307 178 V C -0.774 175.008 176.094 -0.521 0.000 1.051 178 V CA -0.588 61.495 62.300 -0.361 0.000 0.893 178 V CB 1.688 33.436 31.823 -0.124 0.000 0.999 178 V HN 0.786 nan 8.190 nan 0.000 0.426 179 D N 3.861 123.877 120.400 -0.641 0.000 2.396 179 D HA 0.439 5.074 4.640 -0.007 0.000 0.225 179 D C 0.370 176.372 176.300 -0.498 0.000 1.121 179 D CA -0.221 53.307 54.000 -0.787 0.000 0.853 179 D CB 1.824 42.404 40.800 -0.367 0.000 1.043 179 D HN 0.660 nan 8.370 nan 0.000 0.500 180 A N 3.789 126.262 122.820 -0.577 0.000 2.545 180 A HA 0.193 4.509 4.320 -0.007 0.000 0.277 180 A C 1.790 179.187 177.584 -0.311 0.000 1.301 180 A CA -0.269 51.560 52.037 -0.347 0.000 0.935 180 A CB 0.076 18.740 19.000 -0.559 0.000 1.093 180 A HN 0.463 nan 8.150 nan 0.000 0.519 181 V N -0.290 119.410 119.914 -0.357 0.000 2.332 181 V HA -0.268 3.848 4.120 -0.007 0.000 0.248 181 V C 2.707 178.676 176.094 -0.208 0.000 1.055 181 V CA 2.415 64.556 62.300 -0.266 0.000 1.038 181 V CB -0.629 31.013 31.823 -0.302 0.000 0.651 181 V HN 0.637 nan 8.190 nan 0.000 0.450 182 A N -0.419 122.280 122.820 -0.201 0.000 2.267 182 A HA 0.099 4.415 4.320 -0.007 0.000 0.213 182 A C 2.257 179.773 177.584 -0.113 0.000 1.192 182 A CA 0.979 52.937 52.037 -0.132 0.000 0.851 182 A CB -0.072 18.873 19.000 -0.092 0.000 0.881 182 A HN 0.615 nan 8.150 nan 0.000 0.494 183 S N -0.952 114.669 115.700 -0.132 0.000 2.506 183 S HA 0.234 4.700 4.470 -0.007 0.000 0.230 183 S C 0.503 175.055 174.600 -0.081 0.000 1.066 183 S CA -0.242 57.887 58.200 -0.118 0.000 0.940 183 S CB -0.681 62.407 63.200 -0.186 0.000 0.818 183 S HN 0.242 nan 8.310 nan 0.000 0.518 184 L N 2.727 123.867 121.223 -0.138 0.000 2.559 184 L HA 0.135 4.471 4.340 -0.007 0.000 0.282 184 L C 0.634 177.415 176.870 -0.148 0.000 1.232 184 L CA 0.627 55.354 54.840 -0.189 0.000 0.885 184 L CB -0.417 41.469 42.059 -0.290 0.000 1.131 184 L HN 0.704 nan 8.230 nan 0.000 0.498 185 C N 2.040 121.257 119.300 -0.139 0.000 4.593 185 C HA -0.174 4.282 4.460 -0.007 0.000 0.263 185 C C 1.576 176.521 174.990 -0.076 0.000 1.378 185 C CA 0.733 59.679 59.018 -0.120 0.000 1.666 185 C CB -2.600 25.064 27.740 -0.127 0.000 1.603 185 C HN 1.114 nan 8.230 nan 0.000 0.704 186 G N -1.224 107.541 108.800 -0.059 0.000 2.781 186 G HA2 0.474 4.429 3.960 -0.007 0.000 0.208 186 G HA3 0.474 4.429 3.960 -0.007 0.000 0.208 186 G C 0.202 175.095 174.900 -0.010 0.000 1.099 186 G CA 1.060 46.137 45.100 -0.038 0.000 0.776 186 G HN 1.466 nan 8.290 nan 0.000 0.532 187 V N -3.599 116.324 119.914 0.015 0.000 3.147 187 V HA 0.686 4.802 4.120 -0.007 0.000 0.306 187 V C -3.117 173.026 176.094 0.081 0.000 1.209 187 V CA -2.804 59.537 62.300 0.067 0.000 1.023 187 V CB 1.660 33.548 31.823 0.108 0.000 1.059 187 V HN -0.099 nan 8.190 nan 0.000 0.435 188 P HA 0.359 nan 4.420 nan 0.000 0.266 188 P C -1.298 175.924 177.300 -0.130 0.000 1.195 188 P CA 0.555 63.601 63.100 -0.090 0.000 0.768 188 P CB 0.008 31.767 31.700 0.098 0.000 0.838 189 F N 3.431 122.844 119.950 -0.896 0.000 2.588 189 F HA 0.476 4.999 4.527 -0.008 0.000 0.314 189 F C -1.651 173.255 175.800 -1.490 0.000 1.134 189 F CA -0.616 56.828 58.000 -0.927 0.000 0.961 189 F CB 1.393 40.209 39.000 -0.307 0.000 1.239 189 F HN 0.232 nan 8.300 nan 0.000 0.448 190 Y N 7.423 126.645 120.300 -1.797 0.000 2.445 190 Y HA 0.266 4.812 4.550 -0.008 0.000 0.332 190 Y C 0.818 176.077 175.900 -1.068 0.000 1.037 190 Y CA -0.720 56.655 58.100 -1.210 0.000 1.296 190 Y CB 1.645 39.346 38.460 -1.266 0.000 1.099 190 Y HN 0.742 nan 8.280 nan 0.000 0.496 191 M N 0.771 120.116 119.600 -0.425 0.000 2.067 191 M HA -0.203 4.273 4.480 -0.007 0.000 0.260 191 M C 0.757 176.987 176.300 -0.117 0.000 1.069 191 M CA 2.205 57.380 55.300 -0.207 0.000 1.117 191 M CB 0.147 32.802 32.600 0.092 0.000 1.334 191 M HN 0.643 nan 8.290 nan 0.000 0.407 192 D N 0.280 120.636 120.400 -0.075 0.000 2.097 192 D HA -0.123 4.513 4.640 -0.007 0.000 0.197 192 D C 1.914 178.198 176.300 -0.026 0.000 0.984 192 D CA 1.274 55.258 54.000 -0.028 0.000 0.826 192 D CB -0.275 40.517 40.800 -0.013 0.000 0.973 192 D HN 0.348 nan 8.370 nan 0.000 0.460 193 K N -0.310 120.034 120.400 -0.094 0.000 2.103 193 K HA -0.142 4.174 4.320 -0.007 0.000 0.207 193 K C 1.309 177.983 176.600 0.124 0.000 1.048 193 K CA 0.820 57.065 56.287 -0.070 0.000 0.930 193 K CB -0.051 32.298 32.500 -0.251 0.000 0.716 193 K HN 0.256 nan 8.250 nan 0.000 0.444 194 W N 1.435 122.680 121.300 -0.091 0.000 3.388 194 W HA 0.079 4.735 4.660 -0.007 0.000 0.324 194 W C -0.393 176.068 176.519 -0.098 0.000 1.250 194 W CA -0.153 57.116 57.345 -0.127 0.000 1.809 194 W CB -0.529 28.787 29.460 -0.239 0.000 1.083 194 W HN 0.168 nan 8.180 nan 0.000 0.685 195 E N -0.796 119.503 120.200 0.164 0.000 2.389 195 E HA -0.248 4.098 4.350 -0.007 0.000 0.243 195 E C -0.269 176.429 176.600 0.164 0.000 1.154 195 E CA 0.502 57.015 56.400 0.189 0.000 0.723 195 E CB -2.343 27.488 29.700 0.218 0.000 1.261 195 E HN 0.224 nan 8.360 nan 0.000 0.390 196 I N 0.943 121.572 120.570 0.098 0.000 2.365 196 I HA 0.095 4.261 4.170 -0.007 0.000 0.291 196 I C 1.198 177.352 176.117 0.062 0.000 1.004 196 I CA -0.196 61.135 61.300 0.051 0.000 1.311 196 I CB 0.948 38.965 38.000 0.030 0.000 1.401 196 I HN 0.056 nan 8.210 nan 0.000 0.491 197 D N 5.331 125.769 120.400 0.063 0.000 2.346 197 D HA 0.196 4.832 4.640 -0.007 0.000 0.206 197 D C 0.322 176.624 176.300 0.003 0.000 1.001 197 D CA 0.502 54.537 54.000 0.058 0.000 0.871 197 D CB 0.886 41.747 40.800 0.102 0.000 0.943 197 D HN 0.559 nan 8.370 nan 0.000 0.518 198 A N 0.960 123.766 122.820 -0.023 0.000 2.480 198 A HA 0.492 4.808 4.320 -0.007 0.000 0.289 198 A C -1.329 176.205 177.584 -0.083 0.000 1.044 198 A CA -0.504 51.505 52.037 -0.046 0.000 0.761 198 A CB 1.732 20.734 19.000 0.004 0.000 1.289 198 A HN -0.043 nan 8.150 nan 0.000 0.401 199 V N 3.427 123.227 119.914 -0.190 0.000 3.078 199 V HA 0.965 5.081 4.120 -0.007 0.000 0.311 199 V C -1.851 174.085 176.094 -0.264 0.000 1.138 199 V CA -0.733 61.379 62.300 -0.313 0.000 1.007 199 V CB 2.477 34.018 31.823 -0.470 0.000 1.045 199 V HN 1.530 nan 8.190 nan 0.000 0.432 200 Y N 1.192 121.349 120.300 -0.238 0.000 2.571 200 Y HA 0.889 5.435 4.550 -0.007 0.000 0.341 200 Y C -0.498 175.400 175.900 -0.004 0.000 1.076 200 Y CA -0.554 57.494 58.100 -0.087 0.000 1.029 200 Y CB 1.454 39.855 38.460 -0.100 0.000 1.308 200 Y HN 0.647 nan 8.280 nan 0.000 0.461 201 T N -0.118 114.538 114.554 0.169 0.000 2.807 201 T HA 0.817 5.163 4.350 -0.007 0.000 0.277 201 T C -0.135 174.587 174.700 0.037 0.000 1.006 201 T CA -0.672 61.426 62.100 -0.003 0.000 1.006 201 T CB 1.516 70.338 68.868 -0.075 0.000 1.274 201 T HN 1.120 nan 8.240 nan 0.000 0.569 202 G N -0.845 107.930 108.800 -0.042 0.000 2.379 202 G HA2 0.549 4.505 3.960 -0.007 0.000 0.327 202 G HA3 0.549 4.505 3.960 -0.007 0.000 0.327 202 G C 0.824 175.702 174.900 -0.036 0.000 1.145 202 G CA -0.330 44.753 45.100 -0.029 0.000 0.905 202 G HN 0.883 nan 8.290 nan 0.000 0.466 203 A N 1.816 124.629 122.820 -0.011 0.000 1.877 203 A HA -0.018 4.297 4.320 -0.007 0.000 0.216 203 A C 1.789 179.369 177.584 -0.006 0.000 1.186 203 A CA 1.537 53.569 52.037 -0.008 0.000 0.620 203 A CB -0.424 18.587 19.000 0.018 0.000 0.822 203 A HN 0.732 nan 8.150 nan 0.000 0.443 207 L N 2.509 123.697 121.223 -0.059 0.000 2.123 207 L HA -0.069 4.267 4.340 -0.007 0.000 0.217 207 L C 1.823 178.679 176.870 -0.022 0.000 1.081 207 L CA 2.816 57.626 54.840 -0.050 0.000 0.772 207 L CB -1.348 40.674 42.059 -0.063 0.000 0.890 207 L HN 0.999 nan 8.230 nan 0.000 0.437 208 G N -1.778 107.015 108.800 -0.011 0.000 2.256 208 G HA2 -0.072 3.884 3.960 -0.007 0.000 0.272 208 G HA3 -0.072 3.884 3.960 -0.007 0.000 0.272 208 G C 0.280 175.189 174.900 0.015 0.000 1.076 208 G CA 0.519 45.622 45.100 0.006 0.000 0.882 208 G HN 0.851 nan 8.290 nan 0.000 0.497 209 A N 0.081 122.910 122.820 0.014 0.000 2.354 209 A HA 0.998 5.313 4.320 -0.007 0.000 0.321 209 A C -2.149 175.456 177.584 0.034 0.000 1.125 209 A CA -1.631 50.422 52.037 0.026 0.000 0.799 209 A CB 1.993 21.005 19.000 0.021 0.000 1.293 209 A HN 0.216 nan 8.150 nan 0.000 0.452 210 P HA 0.265 nan 4.420 nan 0.000 0.275 210 P C -2.674 174.657 177.300 0.051 0.000 1.227 210 P CA -1.042 62.088 63.100 0.050 0.000 0.781 210 P CB 0.092 31.825 31.700 0.056 0.000 0.906 211 P HA 0.105 nan 4.420 nan 0.000 0.270 211 P C 0.791 178.132 177.300 0.069 0.000 1.223 211 P CA 0.604 63.740 63.100 0.060 0.000 0.785 211 P CB 0.252 31.991 31.700 0.066 0.000 0.923 212 G N 0.652 109.498 108.800 0.077 0.000 2.421 212 G HA2 -0.121 3.834 3.960 -0.007 0.000 0.188 212 G HA3 -0.121 3.834 3.960 -0.007 0.000 0.188 212 G C -0.273 174.691 174.900 0.108 0.000 1.001 212 G CA -0.116 45.040 45.100 0.094 0.000 0.693 212 G HN 0.609 nan 8.290 nan 0.000 0.479 213 I N 1.685 122.310 120.570 0.090 0.000 2.582 213 I HA 0.662 4.827 4.170 -0.007 0.000 0.292 213 I C -1.152 175.001 176.117 0.059 0.000 1.066 213 I CA -0.626 60.732 61.300 0.096 0.000 1.053 213 I CB 2.259 40.327 38.000 0.113 0.000 1.241 213 I HN -0.025 nan 8.210 nan 0.000 0.421 214 T N 7.823 122.400 114.554 0.038 0.000 2.833 214 T HA 0.426 4.771 4.350 -0.007 0.000 0.297 214 T C -2.643 172.055 174.700 -0.003 0.000 1.015 214 T CA -1.123 60.989 62.100 0.020 0.000 0.963 214 T CB 1.480 70.345 68.868 -0.004 0.000 0.955 214 T HN 0.312 nan 8.240 nan 0.000 0.449 215 P HA 0.425 nan 4.420 nan 0.000 0.271 215 P C -0.667 176.758 177.300 0.209 0.000 1.216 215 P CA -0.216 62.915 63.100 0.051 0.000 0.771 215 P CB 0.600 32.297 31.700 -0.006 0.000 0.864 216 I N 1.490 122.138 120.570 0.130 0.000 2.865 216 I HA 0.496 4.662 4.170 -0.007 0.000 0.302 216 I C -0.556 175.521 176.117 -0.066 0.000 1.140 216 I CA -0.405 60.908 61.300 0.021 0.000 1.021 216 I CB 2.276 40.232 38.000 -0.074 0.000 1.233 216 I HN 0.180 nan 8.210 nan 0.000 0.427 217 S N 5.444 120.981 115.700 -0.272 0.000 2.566 217 S HA 0.699 5.165 4.470 -0.007 0.000 0.273 217 S C -1.191 173.300 174.600 -0.182 0.000 1.157 217 S CA -0.545 57.512 58.200 -0.239 0.000 0.938 217 S CB 1.034 64.015 63.200 -0.364 0.000 1.087 217 S HN 0.460 nan 8.310 nan 0.000 0.474 218 I N 1.933 122.451 120.570 -0.087 0.000 2.646 218 I HA 0.802 4.968 4.170 -0.007 0.000 0.299 218 I C 0.127 176.235 176.117 -0.016 0.000 1.036 218 I CA -0.756 60.517 61.300 -0.045 0.000 1.074 218 I CB 2.192 40.183 38.000 -0.016 0.000 1.258 218 I HN 0.574 nan 8.210 nan 0.000 0.430 219 S N 3.288 118.984 115.700 -0.006 0.000 2.632 219 S HA 0.469 4.935 4.470 -0.007 0.000 0.267 219 S C -1.863 172.741 174.600 0.008 0.000 1.276 219 S CA -0.957 57.244 58.200 0.003 0.000 0.998 219 S CB 0.889 64.094 63.200 0.008 0.000 0.953 219 S HN 0.619 nan 8.310 nan 0.000 0.547 220 P HA -0.109 nan 4.420 nan 0.000 0.217 220 P C 1.393 178.685 177.300 -0.013 0.000 1.148 220 P CA 1.163 64.264 63.100 0.002 0.000 0.828 220 P CB 0.062 31.759 31.700 -0.005 0.000 0.783 221 K N -0.145 120.239 120.400 -0.027 0.000 2.002 221 K HA -0.144 4.172 4.320 -0.007 0.000 0.209 221 K C 2.013 178.608 176.600 -0.008 0.000 1.048 221 K CA 1.663 57.930 56.287 -0.033 0.000 0.930 221 K CB -0.642 31.817 32.500 -0.068 0.000 0.714 221 K HN -0.023 nan 8.250 nan 0.000 0.438 222 A N 1.450 124.274 122.820 0.006 0.000 1.902 222 A HA -0.170 4.146 4.320 -0.007 0.000 0.217 222 A C 2.045 179.629 177.584 0.000 0.000 1.181 222 A CA 1.333 53.377 52.037 0.011 0.000 0.623 222 A CB -0.642 18.367 19.000 0.015 0.000 0.818 222 A HN 0.388 nan 8.150 nan 0.000 0.443 223 L N 0.560 121.785 121.223 0.002 0.000 1.989 223 L HA -0.205 4.131 4.340 -0.007 0.000 0.211 223 L C 1.973 178.821 176.870 -0.038 0.000 1.071 223 L CA 2.907 57.742 54.840 -0.007 0.000 0.749 223 L CB -0.913 41.157 42.059 0.018 0.000 0.890 223 L HN 0.514 nan 8.230 nan 0.000 0.431 224 D N -1.340 119.041 120.400 -0.032 0.000 2.149 224 D HA -0.178 4.458 4.640 -0.007 0.000 0.198 224 D C 2.139 178.421 176.300 -0.030 0.000 0.990 224 D CA 1.386 55.364 54.000 -0.037 0.000 0.839 224 D CB -0.006 40.776 40.800 -0.030 0.000 0.948 224 D HN 0.215 nan 8.370 nan 0.000 0.460 225 V N 0.548 120.451 119.914 -0.018 0.000 2.332 225 V HA -0.256 3.859 4.120 -0.007 0.000 0.248 225 V C 2.495 178.579 176.094 -0.018 0.000 1.055 225 V CA 1.556 63.849 62.300 -0.011 0.000 1.038 225 V CB -0.427 31.397 31.823 0.002 0.000 0.651 225 V HN 0.338 nan 8.190 nan 0.000 0.450 226 I N -0.628 119.926 120.570 -0.026 0.000 2.202 226 I HA -0.174 3.992 4.170 -0.007 0.000 0.242 226 I C 2.696 178.786 176.117 -0.046 0.000 1.091 226 I CA 1.252 62.532 61.300 -0.033 0.000 1.368 226 I CB -0.551 37.428 38.000 -0.035 0.000 1.058 226 I HN 0.208 nan 8.210 nan 0.000 0.410 227 R N 1.161 121.621 120.500 -0.066 0.000 2.159 227 R HA -0.159 4.176 4.340 -0.007 0.000 0.237 227 R C 1.040 177.312 176.300 -0.047 0.000 1.131 227 R CA 1.422 57.478 56.100 -0.075 0.000 0.982 227 R CB -0.952 29.292 30.300 -0.095 0.000 0.868 227 R HN 0.524 nan 8.270 nan 0.000 0.453 228 N N 0.627 119.307 118.700 -0.033 0.000 2.268 228 N HA 0.019 4.754 4.740 -0.007 0.000 0.204 228 N C -0.432 175.071 175.510 -0.012 0.000 1.124 228 N CA -0.248 52.790 53.050 -0.021 0.000 0.838 228 N CB 0.348 38.825 38.487 -0.017 0.000 0.994 228 N HN 0.201 nan 8.380 nan 0.000 0.489 229 R N 0.009 120.501 120.500 -0.013 0.000 2.694 229 R HA 0.216 4.552 4.340 -0.007 0.000 0.268 229 R C 0.725 177.025 176.300 0.000 0.000 1.061 229 R CA -0.386 55.712 56.100 -0.004 0.000 1.133 229 R CB 0.849 31.147 30.300 -0.004 0.000 1.020 229 R HN -0.011 nan 8.270 nan 0.000 0.475 230 R N 0.305 120.809 120.500 0.006 0.000 2.119 230 R HA -0.021 4.314 4.340 -0.007 0.000 0.222 230 R C 0.107 176.415 176.300 0.012 0.000 1.088 230 R CA 1.558 57.663 56.100 0.009 0.000 0.984 230 R CB 0.221 30.529 30.300 0.012 0.000 0.884 230 R HN 0.930 nan 8.270 nan 0.000 0.447 231 T N -2.209 112.354 114.554 0.015 0.000 2.907 231 T HA 0.453 4.799 4.350 -0.007 0.000 0.292 231 T C -0.628 174.085 174.700 0.022 0.000 1.043 231 T CA -1.078 61.035 62.100 0.021 0.000 1.003 231 T CB 2.211 71.095 68.868 0.027 0.000 1.084 231 T HN -0.136 nan 8.240 nan 0.000 0.483 232 K N 1.943 122.361 120.400 0.030 0.000 2.436 232 K HA 0.303 4.618 4.320 -0.007 0.000 0.275 232 K C 0.909 177.531 176.600 0.036 0.000 0.999 232 K CA -0.237 56.072 56.287 0.036 0.000 0.980 232 K CB 0.385 32.917 32.500 0.054 0.000 0.919 232 K HN 0.831 nan 8.250 nan 0.000 0.484 233 S N 1.968 117.685 115.700 0.028 0.000 2.579 233 S HA 0.041 4.507 4.470 -0.007 0.000 0.275 233 S C 0.826 175.456 174.600 0.051 0.000 1.345 233 S CA -0.381 57.832 58.200 0.020 0.000 1.031 233 S CB 1.194 64.396 63.200 0.004 0.000 0.892 233 S HN 0.554 nan 8.310 nan 0.000 0.529 234 K N 0.582 121.020 120.400 0.065 0.000 2.211 234 K HA 0.099 4.415 4.320 -0.007 0.000 0.203 234 K C -0.215 176.441 176.600 0.094 0.000 1.050 234 K CA 0.740 57.099 56.287 0.120 0.000 0.945 234 K CB -0.037 32.609 32.500 0.242 0.000 0.732 234 K HN 0.536 nan 8.250 nan 0.000 0.451 235 V N 1.708 121.646 119.914 0.040 0.000 2.326 235 V HA 0.099 4.215 4.120 -0.007 0.000 0.281 235 V C 0.175 176.216 176.094 -0.089 0.000 1.015 235 V CA -0.644 61.578 62.300 -0.129 0.000 0.823 235 V CB 1.071 32.578 31.823 -0.526 0.000 1.009 235 V HN 0.132 nan 8.190 nan 0.000 0.436 236 F N 4.898 124.786 119.950 -0.103 0.000 2.126 236 F HA -0.222 4.301 4.527 -0.007 0.000 0.299 236 F C 1.928 177.788 175.800 0.100 0.000 1.096 236 F CA 2.122 60.132 58.000 0.016 0.000 1.255 236 F CB -0.103 38.910 39.000 0.022 0.000 0.997 236 F HN 0.583 nan 8.300 nan 0.000 0.479 237 Y N 0.162 120.431 120.300 -0.053 0.000 2.241 237 Y HA -0.246 4.299 4.550 -0.008 0.000 0.286 237 Y C 0.889 176.771 175.900 -0.030 0.000 1.166 237 Y CA 2.117 60.111 58.100 -0.176 0.000 1.203 237 Y CB -0.649 37.576 38.460 -0.393 0.000 0.977 237 Y HN 0.298 nan 8.280 nan 0.000 0.529 238 W N -0.279 121.035 121.300 0.024 0.000 2.128 238 W HA 0.322 4.978 4.660 -0.007 0.000 0.356 238 W C -0.610 175.847 176.519 -0.103 0.000 0.891 238 W CA -1.470 55.822 57.345 -0.088 0.000 2.408 238 W CB -1.043 28.381 29.460 -0.061 0.000 1.234 238 W HN -0.197 nan 8.180 nan 0.000 0.597 239 D N 2.100 122.505 120.400 0.008 0.000 2.389 239 D HA -0.067 4.569 4.640 -0.007 0.000 0.263 239 D C 0.857 177.095 176.300 -0.102 0.000 1.255 239 D CA 0.334 54.297 54.000 -0.062 0.000 0.914 239 D CB 1.150 41.841 40.800 -0.182 0.000 1.116 239 D HN 0.099 nan 8.370 nan 0.000 0.502 240 L N 4.560 125.773 121.223 -0.016 0.000 2.465 240 L HA -0.027 4.309 4.340 -0.007 0.000 0.224 240 L C 2.099 179.016 176.870 0.078 0.000 1.145 240 L CA 0.724 55.571 54.840 0.012 0.000 0.834 240 L CB -0.564 41.512 42.059 0.029 0.000 0.944 240 L HN 0.574 nan 8.230 nan 0.000 0.451 241 L N -1.761 119.466 121.223 0.007 0.000 2.072 241 L HA -0.177 4.158 4.340 -0.007 0.000 0.205 241 L C 2.264 179.180 176.870 0.076 0.000 1.079 241 L CA 1.044 55.895 54.840 0.018 0.000 0.752 241 L CB -0.417 41.587 42.059 -0.092 0.000 0.906 241 L HN 0.216 nan 8.230 nan 0.000 0.436 242 L N -0.870 120.274 121.223 -0.132 0.000 2.072 242 L HA -0.179 4.157 4.340 -0.007 0.000 0.205 242 L C 2.530 179.182 176.870 -0.363 0.000 1.079 242 L CA 0.574 55.242 54.840 -0.287 0.000 0.752 242 L CB -0.473 41.223 42.059 -0.604 0.000 0.906 242 L HN 0.204 nan 8.230 nan 0.000 0.436 243 L N 0.602 121.568 121.223 -0.429 0.000 2.017 243 L HA -0.048 4.288 4.340 -0.007 0.000 0.208 243 L C 2.398 179.351 176.870 0.138 0.000 1.073 243 L CA 2.064 56.820 54.840 -0.139 0.000 0.745 243 L CB -1.032 40.983 42.059 -0.072 0.000 0.894 243 L HN 0.143 nan 8.230 nan 0.000 0.432 244 G N -0.523 108.313 108.800 0.059 0.000 2.448 244 G HA2 -0.347 3.608 3.960 -0.007 0.000 0.219 244 G HA3 -0.347 3.608 3.960 -0.007 0.000 0.219 244 G C 1.524 176.274 174.900 -0.250 0.000 1.127 244 G CA 0.795 45.801 45.100 -0.156 0.000 0.766 244 G HN 0.545 nan 8.290 nan 0.000 0.552 245 N N 0.118 118.884 118.700 0.109 0.000 2.058 245 N HA -0.196 4.539 4.740 -0.007 0.000 0.191 245 N C 2.020 177.580 175.510 0.083 0.000 1.037 245 N CA 1.429 54.571 53.050 0.153 0.000 0.848 245 N CB -0.457 38.168 38.487 0.231 0.000 1.021 245 N HN 0.352 nan 8.380 nan 0.000 0.422 246 Y N -0.024 120.295 120.300 0.032 0.000 2.256 246 Y HA -0.151 4.395 4.550 -0.008 0.000 0.288 246 Y C 1.448 177.284 175.900 -0.108 0.000 1.155 246 Y CA 1.608 59.696 58.100 -0.019 0.000 1.203 246 Y CB -0.685 37.779 38.460 0.006 0.000 0.980 246 Y HN 0.129 nan 8.280 nan 0.000 0.530 247 W N 0.692 121.869 121.300 -0.205 0.000 3.077 247 W HA 0.253 4.908 4.660 -0.008 0.000 0.245 247 W C 1.540 177.869 176.519 -0.317 0.000 1.316 247 W CA 1.243 58.428 57.345 -0.266 0.000 1.537 247 W CB -0.417 28.960 29.460 -0.139 0.000 1.131 247 W HN 0.250 nan 8.180 nan 0.000 0.695 248 G N -0.344 108.336 108.800 -0.199 0.000 2.298 248 G HA2 -0.308 3.647 3.960 -0.007 0.000 0.287 248 G HA3 -0.308 3.647 3.960 -0.007 0.000 0.287 248 G C 0.374 175.153 174.900 -0.202 0.000 1.075 248 G CA 0.086 45.051 45.100 -0.224 0.000 0.960 248 G HN 0.332 nan 8.290 nan 0.000 0.502 249 C N -0.910 118.158 119.300 -0.387 0.000 2.912 249 C HA 0.470 4.926 4.460 -0.007 0.000 0.274 249 C C 1.042 175.787 174.990 -0.409 0.000 1.248 249 C CA 0.103 58.823 59.018 -0.496 0.000 1.694 249 C CB -0.891 26.373 27.740 -0.794 0.000 2.024 249 C HN 0.592 nan 8.230 nan 0.000 0.605 250 Y N -0.369 119.933 120.300 0.003 0.000 2.659 250 Y HA 0.358 4.903 4.550 -0.007 0.000 0.333 250 Y C -0.004 175.892 175.900 -0.007 0.000 1.064 250 Y CA -1.168 56.931 58.100 -0.001 0.000 1.141 250 Y CB 0.536 38.997 38.460 0.001 0.000 1.316 250 Y HN -0.135 nan 8.280 nan 0.000 0.509 251 D N 2.237 122.746 120.400 0.181 0.000 2.741 251 D HA 0.173 4.808 4.640 -0.007 0.000 0.233 251 D C -0.898 175.452 176.300 0.084 0.000 1.160 251 D CA 0.282 54.335 54.000 0.089 0.000 1.003 251 D CB -0.139 40.698 40.800 0.061 0.000 1.064 251 D HN 0.575 nan 8.370 nan 0.000 0.503 252 E N 0.938 121.194 120.200 0.093 0.000 2.366 252 E HA 0.343 4.688 4.350 -0.007 0.000 0.278 252 E C -2.522 174.115 176.600 0.062 0.000 0.923 252 E CA -1.817 54.635 56.400 0.087 0.000 0.761 252 E CB 2.158 31.937 29.700 0.131 0.000 1.231 252 E HN -0.019 nan 8.360 nan 0.000 0.443 253 P HA 0.095 nan 4.420 nan 0.000 0.276 253 P C -0.973 176.390 177.300 0.105 0.000 1.230 253 P CA -0.296 62.841 63.100 0.062 0.000 0.776 253 P CB 0.615 32.356 31.700 0.068 0.000 0.888 254 K N 3.200 123.659 120.400 0.099 0.000 2.447 254 K HA 0.128 4.444 4.320 -0.007 0.000 0.281 254 K C 0.547 177.416 176.600 0.447 0.000 1.031 254 K CA 0.209 56.605 56.287 0.183 0.000 1.019 254 K CB 0.400 32.885 32.500 -0.026 0.000 0.918 254 K HN 0.361 nan 8.250 nan 0.000 0.476 255 R N 1.965 122.730 120.500 0.442 0.000 2.604 255 R HA 0.148 4.484 4.340 -0.007 0.000 0.287 255 R C -0.686 176.012 176.300 0.663 0.000 0.970 255 R CA -1.021 55.386 56.100 0.511 0.000 0.946 255 R CB 0.794 31.284 30.300 0.316 0.000 1.127 255 R HN 0.473 nan 8.270 nan 0.000 0.473 256 Y N 2.907 123.570 120.300 0.605 0.000 2.805 256 Y HA -0.168 4.378 4.550 -0.008 0.000 0.331 256 Y C 0.649 176.718 175.900 0.282 0.000 1.241 256 Y CA 1.093 59.434 58.100 0.403 0.000 1.546 256 Y CB 0.129 38.795 38.460 0.343 0.000 1.248 256 Y HN 0.617 nan 8.280 nan 0.000 0.559 257 H N 5.208 123.884 119.070 -0.656 0.000 2.317 257 H HA 0.119 4.671 4.556 -0.008 0.000 0.291 257 H C -0.383 174.538 175.328 -0.678 0.000 0.999 257 H CA 0.821 56.573 56.048 -0.494 0.000 1.336 257 H CB 0.547 30.185 29.762 -0.208 0.000 1.485 257 H HN 0.804 nan 8.280 nan 0.000 0.597 258 H N -0.642 117.877 119.070 -0.919 0.000 3.003 258 H HA 0.195 4.746 4.556 -0.008 0.000 0.327 258 H C -1.328 173.889 175.328 -0.185 0.000 1.353 258 H CA -0.600 55.144 56.048 -0.506 0.000 1.142 258 H CB 0.888 30.465 29.762 -0.308 0.000 1.864 258 H HN 0.007 nan 8.280 nan 0.000 0.529 259 T N 2.660 117.235 114.554 0.036 0.000 2.779 259 T HA 0.321 4.667 4.350 -0.007 0.000 0.296 259 T C 1.003 175.654 174.700 -0.082 0.000 0.938 259 T CA -0.273 61.812 62.100 -0.025 0.000 1.119 259 T CB 0.108 69.032 68.868 0.094 0.000 0.891 259 T HN 0.511 nan 8.240 nan 0.000 0.526 260 V N 1.289 121.071 119.914 -0.219 0.000 2.953 260 V HA 0.737 4.852 4.120 -0.007 0.000 0.304 260 V C 0.601 176.701 176.094 0.010 0.000 1.073 260 V CA -1.350 60.923 62.300 -0.046 0.000 1.064 260 V CB 0.498 32.306 31.823 -0.025 0.000 1.047 260 V HN 0.901 nan 8.190 nan 0.000 0.478 261 A N 2.611 125.473 122.820 0.069 0.000 2.805 261 A HA 0.397 4.713 4.320 -0.007 0.000 0.301 261 A C 1.523 179.028 177.584 -0.133 0.000 1.557 261 A CA 0.325 52.366 52.037 0.006 0.000 1.254 261 A CB -0.671 18.367 19.000 0.064 0.000 1.114 261 A HN 1.047 nan 8.150 nan 0.000 0.553 262 S N 2.105 117.655 115.700 -0.251 0.000 2.378 262 S HA -0.227 4.239 4.470 -0.007 0.000 0.229 262 S C 2.093 176.087 174.600 -1.011 0.000 1.052 262 S CA 2.137 59.972 58.200 -0.609 0.000 1.084 262 S CB -0.339 62.591 63.200 -0.451 0.000 0.950 262 S HN 0.882 nan 8.310 nan 0.000 0.440 263 N N 1.062 119.461 118.700 -0.502 0.000 2.166 263 N HA -0.043 4.693 4.740 -0.007 0.000 0.186 263 N C 1.768 177.210 175.510 -0.114 0.000 1.019 263 N CA 1.028 53.949 53.050 -0.216 0.000 0.856 263 N CB -0.405 38.088 38.487 0.009 0.000 0.993 263 N HN 0.377 nan 8.380 nan 0.000 0.426 264 L N 0.930 122.095 121.223 -0.096 0.000 2.156 264 L HA -0.011 4.325 4.340 -0.007 0.000 0.208 264 L C 2.287 179.155 176.870 -0.004 0.000 1.095 264 L CA 0.558 55.394 54.840 -0.006 0.000 0.770 264 L CB -0.294 41.786 42.059 0.034 0.000 0.914 264 L HN 0.068 nan 8.230 nan 0.000 0.439 265 I N -0.565 119.949 120.570 -0.094 0.000 2.179 265 I HA -0.311 3.855 4.170 -0.007 0.000 0.242 265 I C 2.380 178.528 176.117 0.052 0.000 1.088 265 I CA 1.638 62.921 61.300 -0.029 0.000 1.357 265 I CB -0.365 37.577 38.000 -0.097 0.000 1.051 265 I HN 0.118 nan 8.210 nan 0.000 0.409 266 F N 0.882 120.867 119.950 0.058 0.000 2.161 266 F HA -0.266 4.256 4.527 -0.007 0.000 0.300 266 F C 2.663 178.488 175.800 0.041 0.000 1.089 266 F CA 0.726 58.750 58.000 0.040 0.000 1.282 266 F CB -0.465 38.553 39.000 0.029 0.000 1.010 266 F HN 0.066 nan 8.300 nan 0.000 0.485 267 A N 0.078 123.026 122.820 0.215 0.000 1.897 267 A HA -0.106 4.210 4.320 -0.007 0.000 0.215 267 A C 1.982 179.627 177.584 0.101 0.000 1.181 267 A CA 1.011 53.131 52.037 0.138 0.000 0.620 267 A CB -0.874 18.189 19.000 0.106 0.000 0.821 267 A HN 0.319 nan 8.150 nan 0.000 0.443 268 L N 0.073 121.352 121.223 0.093 0.000 1.989 268 L HA -0.167 4.169 4.340 -0.007 0.000 0.211 268 L C 2.425 179.341 176.870 0.076 0.000 1.071 268 L CA 2.304 57.188 54.840 0.072 0.000 0.749 268 L CB -0.719 41.387 42.059 0.078 0.000 0.890 268 L HN 0.399 nan 8.230 nan 0.000 0.431 269 R N -0.057 120.509 120.500 0.111 0.000 2.113 269 R HA -0.207 4.128 4.340 -0.007 0.000 0.244 269 R C 2.067 178.412 176.300 0.074 0.000 1.142 269 R CA 2.086 58.248 56.100 0.104 0.000 0.953 269 R CB -0.538 29.849 30.300 0.144 0.000 0.860 269 R HN 0.529 nan 8.270 nan 0.000 0.438 270 E N -0.057 120.191 120.200 0.079 0.000 2.106 270 E HA -0.120 4.225 4.350 -0.007 0.000 0.192 270 E C 1.892 178.515 176.600 0.038 0.000 0.984 270 E CA 1.184 57.616 56.400 0.053 0.000 0.806 270 E CB -0.248 29.487 29.700 0.058 0.000 0.750 270 E HN 0.439 nan 8.360 nan 0.000 0.458 271 A N 1.248 124.091 122.820 0.039 0.000 1.898 271 A HA -0.120 4.195 4.320 -0.007 0.000 0.216 271 A C 2.387 179.980 177.584 0.016 0.000 1.181 271 A CA 0.940 52.990 52.037 0.022 0.000 0.620 271 A CB -0.676 18.333 19.000 0.015 0.000 0.819 271 A HN 0.154 nan 8.150 nan 0.000 0.442 272 L N -0.680 120.555 121.223 0.020 0.000 2.017 272 L HA -0.223 4.112 4.340 -0.007 0.000 0.208 272 L C 3.125 180.016 176.870 0.035 0.000 1.073 272 L CA 1.170 56.024 54.840 0.023 0.000 0.745 272 L CB -0.617 41.456 42.059 0.025 0.000 0.894 272 L HN 0.434 nan 8.230 nan 0.000 0.432 273 A N -0.490 122.345 122.820 0.025 0.000 1.908 273 A HA -0.286 4.029 4.320 -0.007 0.000 0.218 273 A C 2.225 179.816 177.584 0.012 0.000 1.181 273 A CA 1.833 53.877 52.037 0.011 0.000 0.627 273 A CB -0.544 18.461 19.000 0.010 0.000 0.818 273 A HN 0.500 nan 8.150 nan 0.000 0.445 274 Q N -1.170 118.641 119.800 0.018 0.000 2.124 274 Q HA -0.129 4.207 4.340 -0.007 0.000 0.202 274 Q C 2.083 178.099 176.000 0.027 0.000 0.977 274 Q CA 1.587 57.400 55.803 0.016 0.000 0.850 274 Q CB -0.308 28.438 28.738 0.014 0.000 0.901 274 Q HN 0.836 nan 8.270 nan 0.000 0.429 275 I N -0.283 120.312 120.570 0.042 0.000 2.406 275 I HA -0.134 4.031 4.170 -0.007 0.000 0.249 275 I C 2.048 178.249 176.117 0.140 0.000 1.122 275 I CA 1.065 62.408 61.300 0.073 0.000 1.431 275 I CB -0.100 37.930 38.000 0.050 0.000 1.087 275 I HN 0.080 nan 8.210 nan 0.000 0.424 276 A N 0.536 123.423 122.820 0.112 0.000 1.883 276 A HA -0.262 4.054 4.320 -0.007 0.000 0.217 276 A C 2.183 179.749 177.584 -0.031 0.000 1.186 276 A CA 2.148 54.181 52.037 -0.007 0.000 0.624 276 A CB -0.894 18.029 19.000 -0.128 0.000 0.822 276 A HN 0.588 nan 8.150 nan 0.000 0.444 277 E N -0.884 119.308 120.200 -0.013 0.000 2.085 277 E HA -0.236 4.109 4.350 -0.007 0.000 0.194 277 E C 2.064 178.668 176.600 0.007 0.000 0.994 277 E CA 1.536 57.929 56.400 -0.011 0.000 0.801 277 E CB -0.083 29.613 29.700 -0.007 0.000 0.743 277 E HN 0.840 nan 8.360 nan 0.000 0.453 278 E N -0.199 120.017 120.200 0.027 0.000 2.170 278 E HA 0.019 4.365 4.350 -0.007 0.000 0.191 278 E C 0.285 176.917 176.600 0.053 0.000 0.981 278 E CA 0.630 57.049 56.400 0.031 0.000 0.830 278 E CB 0.335 30.051 29.700 0.027 0.000 0.775 278 E HN 0.193 nan 8.360 nan 0.000 0.470 279 G N 0.368 109.226 108.800 0.097 0.000 2.895 279 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.686 279 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.686 279 G C 0.268 175.249 174.900 0.136 0.000 1.108 279 G CA -0.143 45.058 45.100 0.168 0.000 0.761 279 G HN 0.201 nan 8.290 nan 0.000 0.611 280 L N 0.694 122.007 121.223 0.149 0.000 1.963 280 L HA -0.211 4.124 4.340 -0.007 0.000 0.220 280 L C 2.882 179.747 176.870 -0.008 0.000 1.076 280 L CA 2.806 57.625 54.840 -0.036 0.000 0.772 280 L CB -0.322 41.600 42.059 -0.228 0.000 0.892 280 L HN 0.975 nan 8.230 nan 0.000 0.435 281 E N -0.002 120.213 120.200 0.025 0.000 2.086 281 E HA -0.284 4.061 4.350 -0.007 0.000 0.200 281 E C 1.911 178.527 176.600 0.025 0.000 1.012 281 E CA 1.843 58.263 56.400 0.032 0.000 0.812 281 E CB -0.015 29.716 29.700 0.052 0.000 0.743 281 E HN 0.463 nan 8.360 nan 0.000 0.453 282 N N 0.028 118.746 118.700 0.030 0.000 2.244 282 N HA -0.138 4.598 4.740 -0.007 0.000 0.183 282 N C 1.835 177.351 175.510 0.010 0.000 1.016 282 N CA 0.986 54.049 53.050 0.021 0.000 0.866 282 N CB -0.093 38.409 38.487 0.025 0.000 0.980 282 N HN 0.377 nan 8.380 nan 0.000 0.430 283 Q N 0.692 120.495 119.800 0.006 0.000 2.020 283 Q HA 0.041 4.376 4.340 -0.007 0.000 0.198 283 Q C 2.315 178.306 176.000 -0.015 0.000 0.974 283 Q CA 0.636 56.435 55.803 -0.007 0.000 0.829 283 Q CB -0.080 28.651 28.738 -0.012 0.000 0.894 283 Q HN 0.366 nan 8.270 nan 0.000 0.433 284 I N 1.202 121.762 120.570 -0.017 0.000 2.145 284 I HA -0.359 3.807 4.170 -0.007 0.000 0.244 284 I C 2.298 178.414 176.117 -0.002 0.000 1.075 284 I CA 1.548 62.841 61.300 -0.011 0.000 1.332 284 I CB -0.290 37.706 38.000 -0.006 0.000 1.033 284 I HN 0.153 nan 8.210 nan 0.000 0.410 285 K N 0.133 120.536 120.400 0.004 0.000 2.097 285 K HA -0.195 4.121 4.320 -0.007 0.000 0.206 285 K C 2.286 178.881 176.600 -0.008 0.000 1.049 285 K CA 1.173 57.463 56.287 0.005 0.000 0.933 285 K CB -0.209 32.298 32.500 0.011 0.000 0.717 285 K HN 0.241 nan 8.250 nan 0.000 0.442 286 R N 1.177 121.670 120.500 -0.011 0.000 2.092 286 R HA -0.059 4.276 4.340 -0.007 0.000 0.231 286 R C 2.088 178.367 176.300 -0.034 0.000 1.119 286 R CA 1.136 57.224 56.100 -0.019 0.000 0.970 286 R CB 0.131 30.422 30.300 -0.015 0.000 0.864 286 R HN 0.090 nan 8.270 nan 0.000 0.440 287 R N 0.036 120.515 120.500 -0.035 0.000 2.073 287 R HA -0.014 4.321 4.340 -0.007 0.000 0.229 287 R C 2.342 178.602 176.300 -0.067 0.000 1.120 287 R CA 1.326 57.396 56.100 -0.051 0.000 0.967 287 R CB -0.304 29.970 30.300 -0.043 0.000 0.862 287 R HN 0.262 nan 8.270 nan 0.000 0.436 288 I N 1.429 121.973 120.570 -0.044 0.000 2.163 288 I HA -0.298 3.867 4.170 -0.007 0.000 0.243 288 I C 2.046 178.117 176.117 -0.076 0.000 1.085 288 I CA 1.628 62.902 61.300 -0.045 0.000 1.347 288 I CB -0.318 37.679 38.000 -0.004 0.000 1.044 288 I HN 0.224 nan 8.210 nan 0.000 0.408 289 E N 0.161 120.326 120.200 -0.059 0.000 2.051 289 E HA -0.224 4.122 4.350 -0.007 0.000 0.192 289 E C 2.346 178.882 176.600 -0.107 0.000 0.991 289 E CA 1.718 58.079 56.400 -0.065 0.000 0.799 289 E CB -0.399 29.276 29.700 -0.040 0.000 0.748 289 E HN 0.523 nan 8.360 nan 0.000 0.449 290 C N 1.164 120.399 119.300 -0.108 0.000 2.398 290 C HA -0.200 4.255 4.460 -0.007 0.000 0.276 290 C C 3.017 177.867 174.990 -0.234 0.000 1.222 290 C CA 0.969 59.908 59.018 -0.132 0.000 1.746 290 C CB -1.175 26.502 27.740 -0.106 0.000 2.039 290 C HN 0.573 nan 8.230 nan 0.000 0.470 291 A N -0.107 122.527 122.820 -0.311 0.000 1.873 291 A HA -0.259 4.057 4.320 -0.007 0.000 0.218 291 A C 2.138 179.133 177.584 -0.981 0.000 1.193 291 A CA 1.968 53.624 52.037 -0.635 0.000 0.629 291 A CB -0.661 18.020 19.000 -0.533 0.000 0.826 291 A HN 0.663 nan 8.150 nan 0.000 0.447 292 Q N -0.293 119.185 119.800 -0.537 0.000 2.077 292 Q HA -0.176 4.160 4.340 -0.007 0.000 0.206 292 Q C 2.164 178.058 176.000 -0.176 0.000 0.989 292 Q CA 1.753 57.393 55.803 -0.272 0.000 0.853 292 Q CB -0.577 28.110 28.738 -0.085 0.000 0.907 292 Q HN 0.804 nan 8.270 nan 0.000 0.418 293 I N 0.316 120.791 120.570 -0.159 0.000 2.286 293 I HA -0.279 3.887 4.170 -0.007 0.000 0.248 293 I C 2.311 178.378 176.117 -0.085 0.000 1.115 293 I CA 0.587 61.835 61.300 -0.086 0.000 1.392 293 I CB -0.308 37.654 38.000 -0.064 0.000 1.065 293 I HN 0.139 nan 8.210 nan 0.000 0.418 294 L N 0.436 121.553 121.223 -0.177 0.000 1.994 294 L HA -0.230 4.106 4.340 -0.007 0.000 0.208 294 L C 2.467 179.346 176.870 0.015 0.000 1.071 294 L CA 1.904 56.666 54.840 -0.130 0.000 0.745 294 L CB -0.871 41.052 42.059 -0.226 0.000 0.892 294 L HN 0.196 nan 8.230 nan 0.000 0.431 295 Y N -0.054 120.231 120.300 -0.024 0.000 2.114 295 Y HA -0.324 4.223 4.550 -0.005 0.000 0.282 295 Y C 2.553 178.452 175.900 -0.000 0.000 1.165 295 Y CA 1.249 59.342 58.100 -0.011 0.000 1.148 295 Y CB -0.440 38.016 38.460 -0.007 0.000 0.972 295 Y HN 0.335 nan 8.280 nan 0.000 0.504 296 E N -0.002 120.288 120.200 0.151 0.000 2.058 296 E HA -0.182 4.164 4.350 -0.007 0.000 0.194 296 E C 2.517 179.162 176.600 0.076 0.000 0.997 296 E CA 1.010 57.466 56.400 0.093 0.000 0.801 296 E CB -0.442 29.291 29.700 0.056 0.000 0.746 296 E HN 0.544 nan 8.360 nan 0.000 0.450 297 G N 0.740 109.576 108.800 0.059 0.000 2.422 297 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.218 297 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.218 297 G C 1.539 176.478 174.900 0.065 0.000 1.140 297 G CA 0.302 45.433 45.100 0.051 0.000 0.775 297 G HN 0.066 nan 8.290 nan 0.000 0.545 298 L N 0.640 121.904 121.223 0.068 0.000 2.072 298 L HA 0.066 4.402 4.340 -0.007 0.000 0.205 298 L C 3.189 180.121 176.870 0.104 0.000 1.079 298 L CA 0.885 55.766 54.840 0.068 0.000 0.752 298 L CB -0.753 41.340 42.059 0.056 0.000 0.906 298 L HN 0.302 nan 8.230 nan 0.000 0.436 299 G N 0.431 109.290 108.800 0.098 0.000 2.491 299 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.218 299 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.218 299 G C 1.626 176.590 174.900 0.107 0.000 1.180 299 G CA 0.812 45.967 45.100 0.091 0.000 0.774 299 G HN 0.307 nan 8.290 nan 0.000 0.562 300 K N -0.401 120.061 120.400 0.104 0.000 2.280 300 K HA 0.096 4.412 4.320 -0.007 0.000 0.202 300 K C 2.394 179.101 176.600 0.178 0.000 1.047 300 K CA 0.811 57.165 56.287 0.111 0.000 0.942 300 K CB -0.128 32.420 32.500 0.080 0.000 0.739 300 K HN 0.343 nan 8.250 nan 0.000 0.457 301 M N -0.871 118.868 119.600 0.230 0.000 2.502 301 M HA 0.070 4.546 4.480 -0.007 0.000 0.243 301 M C 0.750 177.292 176.300 0.403 0.000 1.130 301 M CA 0.532 56.089 55.300 0.429 0.000 1.055 301 M CB 0.765 33.628 32.600 0.438 0.000 1.457 301 M HN 0.380 nan 8.290 nan 0.000 0.488 302 G N 1.820 110.769 108.800 0.248 0.000 2.137 302 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.237 302 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.237 302 G C -0.199 174.828 174.900 0.212 0.000 1.002 302 G CA -0.281 44.935 45.100 0.194 0.000 0.702 302 G HN 0.379 nan 8.290 nan 0.000 0.515 303 L N 0.643 121.986 121.223 0.199 0.000 2.325 303 L HA 0.534 4.870 4.340 -0.007 0.000 0.279 303 L C 0.057 176.999 176.870 0.119 0.000 1.054 303 L CA -1.019 53.927 54.840 0.177 0.000 0.804 303 L CB 1.094 43.250 42.059 0.162 0.000 1.200 303 L HN 0.031 nan 8.230 nan 0.000 0.436 304 D N 2.441 122.910 120.400 0.114 0.000 2.277 304 D HA 0.533 5.168 4.640 -0.007 0.000 0.250 304 D C -0.425 175.921 176.300 0.077 0.000 1.032 304 D CA -0.205 53.838 54.000 0.071 0.000 0.947 304 D CB 2.573 43.406 40.800 0.056 0.000 1.159 304 D HN 0.230 nan 8.370 nan 0.000 0.460 305 I N 1.476 122.068 120.570 0.035 0.000 2.404 305 I HA 0.097 4.262 4.170 -0.007 0.000 0.293 305 I C 1.048 177.202 176.117 0.062 0.000 0.992 305 I CA -0.783 60.545 61.300 0.047 0.000 1.149 305 I CB 1.892 39.865 38.000 -0.046 0.000 1.315 305 I HN 0.361 nan 8.210 nan 0.000 0.446 306 F N 6.288 126.231 119.950 -0.011 0.000 2.091 306 F HA -0.107 4.416 4.527 -0.008 0.000 0.299 306 F C 1.019 176.806 175.800 -0.023 0.000 1.103 306 F CA 1.393 59.384 58.000 -0.015 0.000 1.228 306 F CB 0.301 39.296 39.000 -0.009 0.000 0.984 306 F HN 0.110 nan 8.300 nan 0.000 0.477 307 V N 2.298 122.268 119.914 0.094 0.000 2.372 307 V HA 0.049 4.164 4.120 -0.007 0.000 0.261 307 V C 0.963 177.011 176.094 -0.076 0.000 1.055 307 V CA -0.138 62.154 62.300 -0.014 0.000 0.930 307 V CB 0.964 32.843 31.823 0.094 0.000 1.031 307 V HN 0.237 nan 8.190 nan 0.000 0.479 308 K N 3.433 123.765 120.400 -0.113 0.000 2.044 308 K HA -0.037 4.279 4.320 -0.007 0.000 0.204 308 K C 0.964 177.495 176.600 -0.115 0.000 1.049 308 K CA 0.742 56.961 56.287 -0.115 0.000 0.945 308 K CB 0.121 32.551 32.500 -0.115 0.000 0.724 308 K HN 0.689 nan 8.250 nan 0.000 0.440 309 D N 0.541 120.886 120.400 -0.092 0.000 2.339 309 D HA 0.051 4.686 4.640 -0.007 0.000 0.256 309 D C -1.957 174.241 176.300 -0.170 0.000 1.214 309 D CA -2.250 51.663 54.000 -0.146 0.000 0.877 309 D CB 1.504 42.182 40.800 -0.204 0.000 1.111 309 D HN -0.014 nan 8.370 nan 0.000 0.478 310 P HA -0.112 nan 4.420 nan 0.000 0.219 310 P C 1.237 178.472 177.300 -0.108 0.000 1.146 310 P CA 0.789 63.792 63.100 -0.162 0.000 0.808 310 P CB 0.184 31.807 31.700 -0.129 0.000 0.779 311 R N -1.105 119.280 120.500 -0.192 0.000 2.193 311 R HA -0.126 4.210 4.340 -0.007 0.000 0.229 311 R C 1.359 177.599 176.300 -0.101 0.000 1.110 311 R CA 1.317 57.299 56.100 -0.197 0.000 0.988 311 R CB -0.366 29.721 30.300 -0.356 0.000 0.871 311 R HN 0.379 nan 8.270 nan 0.000 0.458 312 H N -1.474 117.585 119.070 -0.018 0.000 2.652 312 H HA 0.232 4.784 4.556 -0.007 0.000 0.274 312 H C -0.190 175.139 175.328 0.002 0.000 1.021 312 H CA -0.576 55.465 56.048 -0.013 0.000 1.187 312 H CB 0.636 30.380 29.762 -0.031 0.000 1.505 312 H HN -0.086 nan 8.280 nan 0.000 0.530 313 R N 1.574 122.138 120.500 0.107 0.000 2.340 313 R HA 0.139 4.474 4.340 -0.007 0.000 0.300 313 R C -0.718 175.644 176.300 0.103 0.000 1.069 313 R CA -0.714 55.442 56.100 0.092 0.000 0.984 313 R CB 1.267 31.598 30.300 0.052 0.000 1.003 313 R HN 0.029 nan 8.270 nan 0.000 0.459 314 L N 6.372 127.645 121.223 0.085 0.000 2.369 314 L HA 0.201 4.537 4.340 -0.007 0.000 0.279 314 L C -1.900 175.022 176.870 0.087 0.000 1.108 314 L CA -1.674 53.196 54.840 0.051 0.000 0.852 314 L CB 1.064 43.132 42.059 0.016 0.000 1.169 314 L HN 0.472 nan 8.230 nan 0.000 0.452 315 P HA -0.139 nan 4.420 nan 0.000 0.216 315 P C 1.313 178.613 177.300 0.000 0.000 1.150 315 P CA 1.740 64.869 63.100 0.048 0.000 0.837 315 P CB -0.083 31.620 31.700 0.006 0.000 0.786 316 T N -4.076 110.473 114.554 -0.009 0.000 2.995 316 T HA 0.050 4.395 4.350 -0.007 0.000 0.269 316 T C 0.619 175.310 174.700 -0.016 0.000 1.091 316 T CA 0.443 62.526 62.100 -0.027 0.000 1.128 316 T CB -0.636 68.211 68.868 -0.035 0.000 0.891 316 T HN -0.146 nan 8.240 nan 0.000 0.492 317 V N 1.414 121.337 119.914 0.015 0.000 2.569 317 V HA 0.495 4.610 4.120 -0.007 0.000 0.301 317 V C -0.675 175.457 176.094 0.063 0.000 1.044 317 V CA -0.845 61.474 62.300 0.030 0.000 0.874 317 V CB 1.902 33.754 31.823 0.048 0.000 1.002 317 V HN 0.276 nan 8.190 nan 0.000 0.424 318 T N 3.169 117.757 114.554 0.057 0.000 2.812 318 T HA 0.563 4.908 4.350 -0.007 0.000 0.282 318 T C 0.404 175.153 174.700 0.082 0.000 0.990 318 T CA -0.424 61.736 62.100 0.100 0.000 0.960 318 T CB 1.685 70.640 68.868 0.146 0.000 0.948 318 T HN 0.939 nan 8.240 nan 0.000 0.438 319 G N 2.915 111.778 108.800 0.105 0.000 2.351 319 G HA2 0.533 4.489 3.960 -0.007 0.000 0.287 319 G HA3 0.533 4.489 3.960 -0.007 0.000 0.287 319 G C -0.187 174.810 174.900 0.161 0.000 1.159 319 G CA -0.511 44.653 45.100 0.107 0.000 0.929 319 G HN 0.774 nan 8.290 nan 0.000 0.435 320 I N 4.028 124.714 120.570 0.194 0.000 2.297 320 I HA 0.141 4.307 4.170 -0.007 0.000 0.291 320 I C 0.296 176.613 176.117 0.332 0.000 1.033 320 I CA -0.758 60.694 61.300 0.252 0.000 1.253 320 I CB 1.276 39.418 38.000 0.235 0.000 1.396 320 I HN 0.154 nan 8.210 nan 0.000 0.476 321 M N 6.479 126.219 119.600 0.234 0.000 2.238 321 M HA 0.212 4.687 4.480 -0.007 0.000 0.350 321 M C 0.072 176.473 176.300 0.169 0.000 1.321 321 M CA -0.083 55.309 55.300 0.155 0.000 1.097 321 M CB 0.104 32.781 32.600 0.127 0.000 1.713 321 M HN 0.340 nan 8.290 nan 0.000 0.455 322 I N 5.173 125.702 120.570 -0.069 0.000 2.533 322 I HA 0.145 4.310 4.170 -0.007 0.000 0.284 322 I C -1.876 174.256 176.117 0.025 0.000 1.109 322 I CA -1.575 59.623 61.300 -0.169 0.000 1.412 322 I CB -0.281 37.496 38.000 -0.373 0.000 1.396 322 I HN 0.322 nan 8.210 nan 0.000 0.543 323 P HA 0.224 nan 4.420 nan 0.000 0.272 323 P C 0.703 178.047 177.300 0.074 0.000 1.240 323 P CA -0.527 62.652 63.100 0.131 0.000 0.791 323 P CB 0.971 32.823 31.700 0.253 0.000 0.978 324 K N 0.870 121.316 120.400 0.076 0.000 2.015 324 K HA -0.154 4.162 4.320 -0.007 0.000 0.216 324 K C 1.987 178.618 176.600 0.052 0.000 1.052 324 K CA 2.207 58.524 56.287 0.049 0.000 0.937 324 K CB -1.046 31.480 32.500 0.043 0.000 0.719 324 K HN 0.672 nan 8.250 nan 0.000 0.446 325 G N 0.213 109.058 108.800 0.076 0.000 2.956 325 G HA2 0.056 4.011 3.960 -0.007 0.000 0.207 325 G HA3 0.056 4.011 3.960 -0.007 0.000 0.207 325 G C -0.041 174.928 174.900 0.115 0.000 1.162 325 G CA -0.088 45.069 45.100 0.095 0.000 0.796 325 G HN 0.019 nan 8.290 nan 0.000 0.527 326 V N 0.848 120.778 119.914 0.027 0.000 2.427 326 V HA 0.235 4.351 4.120 -0.007 0.000 0.286 326 V C -0.671 175.426 176.094 0.005 0.000 1.034 326 V CA -1.099 61.116 62.300 -0.142 0.000 0.893 326 V CB 1.875 33.544 31.823 -0.256 0.000 0.982 326 V HN 0.126 nan 8.190 nan 0.000 0.452 327 D N 5.014 125.514 120.400 0.166 0.000 2.380 327 D HA 0.084 4.720 4.640 -0.007 0.000 0.230 327 D C 1.098 177.503 176.300 0.174 0.000 1.154 327 D CA -0.664 53.440 54.000 0.173 0.000 0.859 327 D CB 0.588 41.525 40.800 0.227 0.000 1.045 327 D HN 0.682 nan 8.370 nan 0.000 0.495 328 W N 3.373 124.686 121.300 0.022 0.000 2.342 328 W HA -0.164 4.491 4.660 -0.008 0.000 0.297 328 W C 1.069 177.792 176.519 0.340 0.000 1.213 328 W CA 0.003 57.353 57.345 0.008 0.000 1.251 328 W CB -1.047 28.052 29.460 -0.602 0.000 1.136 328 W HN 0.481 nan 8.180 nan 0.000 0.526 329 W N 2.434 123.217 121.300 -0.862 0.000 2.436 329 W HA -0.029 4.627 4.660 -0.006 0.000 0.284 329 W C 2.543 178.924 176.519 -0.230 0.000 1.225 329 W CA 2.290 59.104 57.345 -0.884 0.000 1.271 329 W CB -0.239 28.487 29.460 -1.224 0.000 1.114 329 W HN -0.227 nan 8.180 nan 0.000 0.559 330 K N -0.539 119.878 120.400 0.029 0.000 2.097 330 K HA -0.145 4.171 4.320 -0.007 0.000 0.205 330 K C 1.757 178.365 176.600 0.013 0.000 1.050 330 K CA 1.572 57.868 56.287 0.015 0.000 0.938 330 K CB -0.448 32.114 32.500 0.103 0.000 0.718 330 K HN 0.019 nan 8.250 nan 0.000 0.442 331 V N 0.734 120.722 119.914 0.123 0.000 2.237 331 V HA -0.264 3.852 4.120 -0.007 0.000 0.245 331 V C 2.124 178.216 176.094 -0.003 0.000 1.046 331 V CA 1.900 64.223 62.300 0.038 0.000 1.007 331 V CB -0.514 31.331 31.823 0.037 0.000 0.638 331 V HN 0.258 nan 8.190 nan 0.000 0.445 332 S N -0.720 115.048 115.700 0.114 0.000 2.365 332 S HA -0.282 4.184 4.470 -0.007 0.000 0.225 332 S C 2.049 176.564 174.600 -0.142 0.000 1.039 332 S CA 1.613 59.852 58.200 0.065 0.000 1.033 332 S CB -0.369 62.971 63.200 0.235 0.000 0.887 332 S HN 0.548 nan 8.310 nan 0.000 0.447 333 Q N -0.281 119.281 119.800 -0.398 0.000 2.079 333 Q HA -0.014 4.321 4.340 -0.007 0.000 0.200 333 Q C 1.851 177.719 176.000 -0.220 0.000 0.974 333 Q CA 1.220 56.747 55.803 -0.459 0.000 0.840 333 Q CB -0.703 27.541 28.738 -0.823 0.000 0.898 333 Q HN 0.708 nan 8.270 nan 0.000 0.430 334 Y N 1.287 121.446 120.300 -0.235 0.000 2.151 334 Y HA -0.292 4.254 4.550 -0.008 0.000 0.284 334 Y C 2.228 178.051 175.900 -0.129 0.000 1.166 334 Y CA 1.854 59.853 58.100 -0.169 0.000 1.163 334 Y CB -0.279 38.102 38.460 -0.131 0.000 0.974 334 Y HN 0.142 nan 8.280 nan 0.000 0.511 335 A N -0.317 122.560 122.820 0.095 0.000 1.908 335 A HA -0.268 4.047 4.320 -0.007 0.000 0.218 335 A C 2.217 179.841 177.584 0.066 0.000 1.181 335 A CA 2.183 54.311 52.037 0.152 0.000 0.627 335 A CB -0.816 18.203 19.000 0.031 0.000 0.818 335 A HN 0.598 nan 8.150 nan 0.000 0.445 336 M N 0.111 119.694 119.600 -0.029 0.000 2.160 336 M HA -0.005 4.471 4.480 -0.007 0.000 0.264 336 M C 1.350 177.584 176.300 -0.111 0.000 1.073 336 M CA 1.670 56.953 55.300 -0.028 0.000 1.142 336 M CB -0.617 31.966 32.600 -0.028 0.000 1.358 336 M HN 0.355 nan 8.290 nan 0.000 0.422 337 N N 0.537 119.108 118.700 -0.215 0.000 2.289 337 N HA -0.088 4.648 4.740 -0.007 0.000 0.184 337 N C 1.005 176.278 175.510 -0.396 0.000 1.016 337 N CA 1.232 54.116 53.050 -0.278 0.000 0.872 337 N CB -0.428 37.871 38.487 -0.314 0.000 0.973 337 N HN 0.563 nan 8.380 nan 0.000 0.433 338 N N -1.073 117.266 118.700 -0.602 0.000 2.332 338 N HA 0.131 4.866 4.740 -0.007 0.000 0.190 338 N C 0.238 175.178 175.510 -0.951 0.000 1.117 338 N CA 0.271 52.761 53.050 -0.933 0.000 0.883 338 N CB 0.431 38.020 38.487 -1.497 0.000 1.089 338 N HN 0.205 nan 8.380 nan 0.000 0.480 339 F N 0.201 120.130 119.950 -0.036 0.000 2.798 339 F HA 0.276 4.798 4.527 -0.008 0.000 0.328 339 F C 0.747 176.647 175.800 0.167 0.000 1.098 339 F CA -0.260 57.818 58.000 0.129 0.000 1.172 339 F CB 0.470 39.529 39.000 0.098 0.000 1.072 339 F HN -0.291 nan 8.300 nan 0.000 0.555 340 S N 1.369 117.165 115.700 0.160 0.000 3.521 340 S HA -0.224 4.242 4.470 -0.007 0.000 0.328 340 S C -0.161 174.556 174.600 0.194 0.000 1.165 340 S CA 0.174 58.455 58.200 0.134 0.000 0.941 340 S CB -1.648 61.621 63.200 0.114 0.000 0.951 340 S HN 0.276 nan 8.310 nan 0.000 0.539 341 L N 1.920 123.280 121.223 0.228 0.000 2.289 341 L HA 0.631 4.967 4.340 -0.007 0.000 0.285 341 L C 0.097 177.066 176.870 0.165 0.000 1.049 341 L CA -0.319 54.654 54.840 0.222 0.000 0.804 341 L CB 1.238 43.398 42.059 0.168 0.000 1.195 341 L HN 0.194 nan 8.230 nan 0.000 0.428 342 E N 3.982 124.305 120.200 0.207 0.000 2.052 342 E HA 0.326 4.672 4.350 -0.007 0.000 0.283 342 E C -1.477 175.295 176.600 0.288 0.000 1.071 342 E CA -0.236 56.294 56.400 0.216 0.000 0.851 342 E CB 0.580 30.403 29.700 0.205 0.000 1.066 342 E HN 0.378 nan 8.360 nan 0.000 0.396 343 V N 5.735 125.806 119.914 0.261 0.000 2.275 343 V HA 0.205 4.320 4.120 -0.007 0.000 0.272 343 V C 0.060 176.412 176.094 0.430 0.000 1.028 343 V CA -0.866 61.636 62.300 0.338 0.000 0.810 343 V CB 0.643 32.574 31.823 0.181 0.000 1.043 343 V HN 0.669 nan 8.190 nan 0.000 0.453 344 Q N 3.149 123.182 119.800 0.389 0.000 2.373 344 Q HA 0.541 4.877 4.340 -0.007 0.000 0.255 344 Q C 0.666 176.849 176.000 0.305 0.000 0.980 344 Q CA 0.682 56.688 55.803 0.337 0.000 0.882 344 Q CB 1.416 30.293 28.738 0.232 0.000 1.249 344 Q HN 0.775 nan 8.270 nan 0.000 0.438 345 G N 0.932 109.769 108.800 0.063 0.000 2.508 345 G HA2 0.525 4.481 3.960 -0.007 0.000 0.278 345 G HA3 0.525 4.481 3.960 -0.007 0.000 0.278 345 G C -0.190 174.490 174.900 -0.367 0.000 1.389 345 G CA -0.421 44.323 45.100 -0.593 0.000 1.050 345 G HN 0.768 nan 8.290 nan 0.000 0.522 346 G N -1.829 106.644 108.800 -0.545 0.000 2.522 346 G HA2 0.552 4.508 3.960 -0.007 0.000 0.304 346 G HA3 0.552 4.508 3.960 -0.007 0.000 0.304 346 G C -1.122 173.740 174.900 -0.062 0.000 1.210 346 G CA -0.567 44.359 45.100 -0.290 0.000 0.960 346 G HN 0.601 nan 8.290 nan 0.000 0.497 347 L N -0.426 120.767 121.223 -0.050 0.000 2.505 347 L HA 0.511 4.846 4.340 -0.007 0.000 0.259 347 L C 1.070 177.870 176.870 -0.116 0.000 0.952 347 L CA 0.404 55.224 54.840 -0.033 0.000 0.840 347 L CB 1.539 43.555 42.059 -0.071 0.000 1.358 347 L HN 1.180 nan 8.230 nan 0.000 0.409 348 G N 4.806 113.521 108.800 -0.142 0.000 2.660 348 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.321 348 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.321 348 G C -1.717 173.124 174.900 -0.098 0.000 1.246 348 G CA 0.556 45.557 45.100 -0.165 0.000 1.000 348 G HN 0.522 nan 8.290 nan 0.000 0.550 349 P HA -0.046 nan 4.420 nan 0.000 0.218 349 P C 1.903 179.061 177.300 -0.236 0.000 1.146 349 P CA 3.045 66.077 63.100 -0.113 0.000 0.813 349 P CB -0.348 31.276 31.700 -0.126 0.000 0.778 350 T N -6.056 108.281 114.554 -0.362 0.000 3.086 350 T HA 0.114 4.460 4.350 -0.007 0.000 0.250 350 T C 0.345 174.907 174.700 -0.230 0.000 1.074 350 T CA -0.502 61.351 62.100 -0.411 0.000 0.988 350 T CB -0.973 67.580 68.868 -0.525 0.000 0.988 350 T HN -0.132 nan 8.240 nan 0.000 0.530 351 F N 3.282 123.085 119.950 -0.246 0.000 2.602 351 F HA 0.402 4.924 4.527 -0.008 0.000 0.385 351 F C 1.538 177.227 175.800 -0.185 0.000 1.063 351 F CA 0.690 58.562 58.000 -0.213 0.000 1.233 351 F CB -0.255 38.660 39.000 -0.142 0.000 1.067 351 F HN 0.400 nan 8.300 nan 0.000 0.564 352 G N 4.748 112.936 108.800 -1.020 0.000 2.196 352 G HA2 -0.404 3.552 3.960 -0.007 0.000 0.268 352 G HA3 -0.404 3.552 3.960 -0.007 0.000 0.268 352 G C 1.199 175.851 174.900 -0.414 0.000 0.975 352 G CA 0.894 45.565 45.100 -0.715 0.000 0.648 352 G HN 0.684 nan 8.290 nan 0.000 0.538 353 K N -0.303 119.883 120.400 -0.355 0.000 2.313 353 K HA 0.591 4.907 4.320 -0.007 0.000 0.197 353 K C 0.924 177.379 176.600 -0.241 0.000 1.061 353 K CA 0.929 57.095 56.287 -0.201 0.000 0.980 353 K CB 0.741 33.215 32.500 -0.044 0.000 0.888 353 K HN 0.737 nan 8.250 nan 0.000 0.502 354 A N 0.356 122.962 122.820 -0.357 0.000 2.572 354 A HA 0.455 4.770 4.320 -0.007 0.000 0.295 354 A C -1.445 175.919 177.584 -0.366 0.000 1.072 354 A CA -0.846 51.036 52.037 -0.259 0.000 0.691 354 A CB 0.697 19.653 19.000 -0.074 0.000 1.291 354 A HN 0.092 nan 8.150 nan 0.000 0.404 355 W N 0.700 121.947 121.300 -0.088 0.000 2.086 355 W HA 0.503 5.159 4.660 -0.005 0.000 0.355 355 W C 0.284 176.777 176.519 -0.044 0.000 1.313 355 W CA -0.125 57.191 57.345 -0.048 0.000 1.358 355 W CB 0.691 30.247 29.460 0.159 0.000 1.166 355 W HN 0.624 nan 8.180 nan 0.000 0.630 356 R N 0.710 121.356 120.500 0.243 0.000 2.476 356 R HA 0.440 4.776 4.340 -0.007 0.000 0.305 356 R C -1.121 175.251 176.300 0.120 0.000 0.965 356 R CA -0.716 55.461 56.100 0.128 0.000 0.867 356 R CB 1.996 32.335 30.300 0.065 0.000 1.176 356 R HN 0.071 nan 8.270 nan 0.000 0.447 357 V N 1.833 121.759 119.914 0.020 0.000 2.435 357 V HA 0.582 4.697 4.120 -0.007 0.000 0.290 357 V C 0.628 176.654 176.094 -0.113 0.000 1.030 357 V CA -0.843 61.370 62.300 -0.145 0.000 0.881 357 V CB 1.701 33.272 31.823 -0.419 0.000 0.983 357 V HN 0.913 nan 8.190 nan 0.000 0.445 358 G N 3.684 112.422 108.800 -0.103 0.000 2.371 358 G HA2 0.710 4.666 3.960 -0.007 0.000 0.326 358 G HA3 0.710 4.666 3.960 -0.007 0.000 0.326 358 G C -0.730 174.107 174.900 -0.106 0.000 1.127 358 G CA -0.590 44.472 45.100 -0.064 0.000 0.885 358 G HN 0.673 nan 8.290 nan 0.000 0.477 359 I N 2.315 122.834 120.570 -0.084 0.000 2.503 359 I HA 0.362 4.528 4.170 -0.007 0.000 0.277 359 I C -0.167 175.920 176.117 -0.050 0.000 1.078 359 I CA 0.092 61.343 61.300 -0.081 0.000 1.184 359 I CB 0.437 38.376 38.000 -0.102 0.000 1.353 359 I HN 0.194 nan 8.210 nan 0.000 0.490 360 M N 2.462 122.042 119.600 -0.032 0.000 2.569 360 M HA 0.548 5.024 4.480 -0.007 0.000 0.279 360 M C 0.708 177.003 176.300 -0.009 0.000 1.253 360 M CA -0.479 54.807 55.300 -0.022 0.000 0.867 360 M CB 2.270 34.861 32.600 -0.015 0.000 1.727 360 M HN 0.590 nan 8.290 nan 0.000 0.467 361 G N 1.111 109.905 108.800 -0.010 0.000 2.634 361 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.309 361 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.309 361 G C 0.419 175.321 174.900 0.003 0.000 1.265 361 G CA 0.542 45.641 45.100 -0.001 0.000 0.998 361 G HN 0.770 nan 8.290 nan 0.000 0.551 362 E N -0.360 119.847 120.200 0.012 0.000 2.482 362 E HA 0.042 4.387 4.350 -0.007 0.000 0.196 362 E C 1.818 178.426 176.600 0.015 0.000 1.047 362 E CA 0.896 57.304 56.400 0.012 0.000 0.869 362 E CB -0.159 29.550 29.700 0.016 0.000 0.836 362 E HN 0.429 nan 8.360 nan 0.000 0.520 363 C N 1.123 120.434 119.300 0.019 0.000 2.589 363 C HA 0.214 4.670 4.460 -0.007 0.000 0.307 363 C C 1.189 176.182 174.990 0.004 0.000 1.328 363 C CA -0.305 58.728 59.018 0.026 0.000 1.742 363 C CB -1.099 26.673 27.740 0.053 0.000 2.037 363 C HN 0.064 nan 8.230 nan 0.000 0.592 364 S N 1.807 117.503 115.700 -0.007 0.000 2.849 364 S HA 0.131 4.596 4.470 -0.007 0.000 0.244 364 S C 0.668 175.257 174.600 -0.018 0.000 1.297 364 S CA 0.030 58.217 58.200 -0.022 0.000 1.241 364 S CB -0.485 62.700 63.200 -0.025 0.000 0.958 364 S HN 0.838 nan 8.310 nan 0.000 0.489 365 T N -3.299 111.249 114.554 -0.009 0.000 2.907 365 T HA 0.477 4.823 4.350 -0.007 0.000 0.292 365 T C 1.240 175.938 174.700 -0.003 0.000 1.043 365 T CA -0.807 61.289 62.100 -0.007 0.000 1.003 365 T CB 1.221 70.089 68.868 -0.001 0.000 1.084 365 T HN -0.123 nan 8.240 nan 0.000 0.483 366 V N 1.968 121.878 119.914 -0.007 0.000 2.324 366 V HA -0.243 3.872 4.120 -0.007 0.000 0.250 366 V C 2.837 178.943 176.094 0.019 0.000 1.060 366 V CA 2.228 64.526 62.300 -0.003 0.000 1.042 366 V CB -1.092 30.727 31.823 -0.007 0.000 0.650 366 V HN 0.912 nan 8.190 nan 0.000 0.450 367 Q N -0.517 119.296 119.800 0.021 0.000 2.124 367 Q HA -0.167 4.169 4.340 -0.007 0.000 0.202 367 Q C 2.373 178.426 176.000 0.088 0.000 0.977 367 Q CA 1.278 57.104 55.803 0.038 0.000 0.850 367 Q CB -0.279 28.466 28.738 0.011 0.000 0.901 367 Q HN 0.404 nan 8.270 nan 0.000 0.429 368 K N 0.258 120.706 120.400 0.080 0.000 2.025 368 K HA -0.075 4.241 4.320 -0.007 0.000 0.207 368 K C 1.972 178.681 176.600 0.181 0.000 1.049 368 K CA 0.927 57.296 56.287 0.136 0.000 0.933 368 K CB -0.318 32.233 32.500 0.086 0.000 0.714 368 K HN 0.167 nan 8.250 nan 0.000 0.438 369 I N 2.120 122.745 120.570 0.092 0.000 2.226 369 I HA -0.262 3.904 4.170 -0.007 0.000 0.245 369 I C 2.414 178.600 176.117 0.115 0.000 1.100 369 I CA 1.362 62.700 61.300 0.065 0.000 1.374 369 I CB -0.342 37.645 38.000 -0.022 0.000 1.057 369 I HN 0.179 nan 8.210 nan 0.000 0.413 370 Q N -0.941 118.923 119.800 0.106 0.000 2.079 370 Q HA -0.206 4.130 4.340 -0.007 0.000 0.200 370 Q C 2.375 178.466 176.000 0.152 0.000 0.974 370 Q CA 1.536 57.400 55.803 0.103 0.000 0.840 370 Q CB -0.585 28.197 28.738 0.073 0.000 0.898 370 Q HN 0.466 nan 8.270 nan 0.000 0.430 371 F N 0.768 120.752 119.950 0.058 0.000 2.134 371 F HA -0.265 4.260 4.527 -0.004 0.000 0.299 371 F C 2.268 178.130 175.800 0.104 0.000 1.097 371 F CA 1.237 59.277 58.000 0.066 0.000 1.264 371 F CB -0.530 38.496 39.000 0.044 0.000 1.001 371 F HN 0.045 nan 8.300 nan 0.000 0.479 372 Y N 0.554 120.851 120.300 -0.005 0.000 2.081 372 Y HA -0.293 4.252 4.550 -0.009 0.000 0.280 372 Y C 2.199 178.011 175.900 -0.146 0.000 1.163 372 Y CA 2.228 60.274 58.100 -0.091 0.000 1.135 372 Y CB -0.565 37.892 38.460 -0.005 0.000 0.970 372 Y HN 0.086 nan 8.280 nan 0.000 0.498 373 L N -1.166 120.129 121.223 0.120 0.000 2.012 373 L HA -0.281 4.054 4.340 -0.007 0.000 0.210 373 L C 2.369 179.178 176.870 -0.101 0.000 1.073 373 L CA 1.946 56.808 54.840 0.037 0.000 0.748 373 L CB -0.929 41.164 42.059 0.056 0.000 0.891 373 L HN 0.375 nan 8.230 nan 0.000 0.431 374 Y N 0.626 120.753 120.300 -0.287 0.000 2.114 374 Y HA -0.174 4.374 4.550 -0.003 0.000 0.284 374 Y C 2.327 177.839 175.900 -0.646 0.000 1.143 374 Y CA 1.680 59.540 58.100 -0.400 0.000 1.135 374 Y CB -0.727 37.508 38.460 -0.376 0.000 0.980 374 Y HN 0.049 nan 8.280 nan 0.000 0.499 375 G N -0.449 107.754 108.800 -0.995 0.000 2.418 375 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.217 375 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.217 375 G C 1.685 176.075 174.900 -0.850 0.000 1.158 375 G CA 0.814 45.065 45.100 -1.414 0.000 0.771 375 G HN 0.526 nan 8.290 nan 0.000 0.545 376 F N 1.650 121.123 119.950 -0.795 0.000 2.065 376 F HA -0.116 4.406 4.527 -0.008 0.000 0.298 376 F C 2.688 178.217 175.800 -0.452 0.000 1.112 376 F CA 2.386 60.005 58.000 -0.634 0.000 1.212 376 F CB -0.118 38.487 39.000 -0.658 0.000 0.975 376 F HN 0.168 nan 8.300 nan 0.000 0.476 377 K N 0.165 120.430 120.400 -0.226 0.000 2.009 377 K HA -0.220 4.096 4.320 -0.007 0.000 0.210 377 K C 1.960 178.348 176.600 -0.354 0.000 1.049 377 K CA 1.907 58.046 56.287 -0.246 0.000 0.929 377 K CB -0.302 31.999 32.500 -0.332 0.000 0.714 377 K HN 0.155 nan 8.250 nan 0.000 0.440 378 E N 0.519 120.412 120.200 -0.513 0.000 2.209 378 E HA -0.138 4.207 4.350 -0.007 0.000 0.196 378 E C 2.092 178.568 176.600 -0.207 0.000 0.993 378 E CA 1.095 57.273 56.400 -0.369 0.000 0.819 378 E CB -0.129 29.283 29.700 -0.479 0.000 0.745 378 E HN 0.306 nan 8.360 nan 0.000 0.477 379 S N 0.689 116.240 115.700 -0.248 0.000 2.377 379 S HA 0.045 4.511 4.470 -0.007 0.000 0.223 379 S C 1.947 176.307 174.600 -0.400 0.000 1.030 379 S CA 0.096 58.149 58.200 -0.245 0.000 0.970 379 S CB -0.063 63.071 63.200 -0.110 0.000 0.830 379 S HN 0.198 nan 8.310 nan 0.000 0.473 380 L N 1.529 122.482 121.223 -0.451 0.000 2.046 380 L HA -0.143 4.192 4.340 -0.007 0.000 0.208 380 L C 2.494 179.323 176.870 -0.069 0.000 1.077 380 L CA 1.518 56.166 54.840 -0.319 0.000 0.747 380 L CB -0.296 41.526 42.059 -0.395 0.000 0.896 380 L HN 0.298 nan 8.230 nan 0.000 0.432 381 K N -0.320 120.082 120.400 0.003 0.000 2.025 381 K HA -0.154 4.162 4.320 -0.007 0.000 0.207 381 K C 1.895 178.465 176.600 -0.050 0.000 1.049 381 K CA 1.329 57.682 56.287 0.111 0.000 0.933 381 K CB -0.093 32.458 32.500 0.085 0.000 0.714 381 K HN 0.347 nan 8.250 nan 0.000 0.438 382 A N -0.252 122.422 122.820 -0.243 0.000 2.119 382 A HA -0.071 4.245 4.320 -0.007 0.000 0.217 382 A C 1.924 179.290 177.584 -0.363 0.000 1.153 382 A CA 1.717 53.545 52.037 -0.348 0.000 0.692 382 A CB -0.282 18.333 19.000 -0.642 0.000 0.799 382 A HN 0.391 nan 8.150 nan 0.000 0.458 383 T N -1.745 112.618 114.554 -0.317 0.000 3.000 383 T HA 0.145 4.490 4.350 -0.007 0.000 0.248 383 T C 0.169 174.665 174.700 -0.339 0.000 1.034 383 T CA 0.195 62.131 62.100 -0.273 0.000 1.060 383 T CB -0.044 68.714 68.868 -0.184 0.000 0.983 383 T HN 0.566 nan 8.240 nan 0.000 0.482 384 H N 0.905 119.920 119.070 -0.092 0.000 2.488 384 H HA 0.237 4.789 4.556 -0.008 0.000 0.237 384 H C -2.328 173.007 175.328 0.012 0.000 1.395 384 H CA -1.317 54.717 56.048 -0.023 0.000 1.491 384 H CB 1.668 31.427 29.762 -0.005 0.000 1.567 384 H HN 0.171 nan 8.280 nan 0.000 0.508 385 P HA -0.090 nan 4.420 nan 0.000 0.228 385 P C 0.807 178.148 177.300 0.069 0.000 1.151 385 P CA 0.987 64.120 63.100 0.056 0.000 0.770 385 P CB 0.450 32.156 31.700 0.011 0.000 0.786 386 D N -2.799 117.644 120.400 0.071 0.000 2.339 386 D HA -0.005 4.630 4.640 -0.007 0.000 0.217 386 D C 0.320 176.628 176.300 0.013 0.000 1.050 386 D CA -0.092 53.931 54.000 0.039 0.000 0.856 386 D CB -0.423 40.396 40.800 0.031 0.000 0.922 386 D HN 0.208 nan 8.370 nan 0.000 0.518 387 Y N 2.003 122.261 120.300 -0.069 0.000 2.511 387 Y HA 0.106 4.651 4.550 -0.008 0.000 0.332 387 Y C -0.050 175.664 175.900 -0.309 0.000 1.177 387 Y CA -0.360 57.611 58.100 -0.214 0.000 1.422 387 Y CB 0.382 38.649 38.460 -0.321 0.000 1.271 387 Y HN -0.197 nan 8.280 nan 0.000 0.550 388 I N 7.439 127.397 120.570 -1.020 0.000 2.362 388 I HA 0.277 4.442 4.170 -0.007 0.000 0.289 388 I C -0.599 175.050 176.117 -0.781 0.000 0.994 388 I CA -1.303 59.620 61.300 -0.629 0.000 1.158 388 I CB -0.187 37.633 38.000 -0.300 0.000 1.315 388 I HN 0.476 nan 8.210 nan 0.000 0.451 389 F N 0.000 119.892 119.950 -0.097 0.000 2.286 389 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 389 F CA 0.000 58.034 58.000 0.057 0.000 1.383 389 F CB 0.000 39.078 39.000 0.129 0.000 1.145 389 F HN 0.000 nan 8.300 nan 0.000 0.574