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 2wyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSMIEKLKKF TQIPGISGYE ERIREEIIRE IKDFADYKVD AIGNLIVELG DATA SEQUENCE EGEERILFMA HMDEIGLLIT GITDEGKLRF RKVGGIDDRL LYGRHVNVVT DATA SEQUENCE EKGILDGVIG ATPPHLXXXX XKSVIPWYDL VIDIGAESKE EALELVKPLD DATA SEQUENCE FAVFKKHFSV LNGKYVSTRG LDDRFGVVAL IEAIKDLVDH ELEGKVIFAF DATA SEQUENCE TVQEEVGLKG AKFLANHYYP QYAFAIDSFA CCSPLTGDVK LGKGPVIRAV DATA SEQUENCE DNSAIYSRDL ARKVWSIAEK NGIEIQIGVT GGGTDASAFQ DRSKTLALSV DATA SEQUENCE PIKYLHSEVE TLHLNDLEKL VKLIEALAFE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 S N -0.128 115.577 115.700 0.009 0.000 2.569 2 S HA 0.329 4.799 4.470 0.001 0.000 0.274 2 S C 1.184 175.798 174.600 0.024 0.000 1.353 2 S CA -0.097 58.112 58.200 0.015 0.000 1.023 2 S CB 0.909 64.120 63.200 0.019 0.000 0.876 2 S HN 0.561 nan 8.310 nan 0.000 0.540 3 M N 2.107 121.724 119.600 0.028 0.000 2.108 3 M HA -0.012 4.469 4.480 0.001 0.000 0.261 3 M C 1.624 177.972 176.300 0.079 0.000 1.066 3 M CA 1.489 56.815 55.300 0.043 0.000 1.107 3 M CB -1.028 31.593 32.600 0.035 0.000 1.356 3 M HN 0.835 nan 8.290 nan 0.000 0.406 4 I N -0.392 120.232 120.570 0.090 0.000 2.208 4 I HA -0.313 3.857 4.170 0.001 0.000 0.245 4 I C 2.045 178.202 176.117 0.067 0.000 1.097 4 I CA 1.540 62.936 61.300 0.160 0.000 1.363 4 I CB -0.585 37.520 38.000 0.173 0.000 1.051 4 I HN 0.396 nan 8.210 nan 0.000 0.413 5 E N 0.720 120.923 120.200 0.006 0.000 2.150 5 E HA -0.183 4.168 4.350 0.001 0.000 0.193 5 E C 2.134 178.712 176.600 -0.037 0.000 0.985 5 E CA 0.827 57.189 56.400 -0.063 0.000 0.814 5 E CB 0.050 29.728 29.700 -0.037 0.000 0.752 5 E HN 0.467 nan 8.360 nan 0.000 0.466 6 K N 0.379 120.803 120.400 0.041 0.000 2.057 6 K HA -0.107 4.213 4.320 0.001 0.000 0.206 6 K C 2.102 178.815 176.600 0.189 0.000 1.050 6 K CA 0.627 56.991 56.287 0.129 0.000 0.935 6 K CB -0.100 32.470 32.500 0.118 0.000 0.715 6 K HN 0.049 nan 8.250 nan 0.000 0.439 7 L N 2.062 123.375 121.223 0.149 0.000 2.012 7 L HA -0.171 4.169 4.340 0.001 0.000 0.210 7 L C 2.448 179.399 176.870 0.136 0.000 1.073 7 L CA 1.730 56.698 54.840 0.213 0.000 0.748 7 L CB -0.935 41.311 42.059 0.311 0.000 0.891 7 L HN 0.153 nan 8.230 nan 0.000 0.431 8 K N -0.167 120.136 120.400 -0.162 0.000 2.032 8 K HA -0.251 4.069 4.320 0.001 0.000 0.209 8 K C 2.254 178.735 176.600 -0.199 0.000 1.048 8 K CA 1.778 57.765 56.287 -0.500 0.000 0.927 8 K CB -0.079 31.834 32.500 -0.977 0.000 0.712 8 K HN 0.184 nan 8.250 nan 0.000 0.441 9 K N -0.376 119.942 120.400 -0.137 0.000 2.026 9 K HA -0.162 4.158 4.320 0.001 0.000 0.208 9 K C 1.892 178.373 176.600 -0.198 0.000 1.048 9 K CA 1.743 57.923 56.287 -0.179 0.000 0.929 9 K CB -0.198 32.177 32.500 -0.209 0.000 0.713 9 K HN 0.112 nan 8.250 nan 0.000 0.439 10 F N 1.185 121.109 119.950 -0.044 0.000 2.259 10 F HA -0.118 4.409 4.527 0.001 0.000 0.298 10 F C 2.645 178.451 175.800 0.010 0.000 1.088 10 F CA 1.650 59.636 58.000 -0.023 0.000 1.358 10 F CB -0.440 38.544 39.000 -0.026 0.000 1.040 10 F HN 0.240 nan 8.300 nan 0.000 0.505 11 T N -2.695 111.974 114.554 0.193 0.000 2.867 11 T HA -0.173 4.178 4.350 0.001 0.000 0.268 11 T C 1.727 176.492 174.700 0.108 0.000 1.057 11 T CA 0.894 63.097 62.100 0.172 0.000 1.136 11 T CB -0.288 68.722 68.868 0.236 0.000 0.874 11 T HN 0.168 nan 8.240 nan 0.000 0.466 12 Q N 0.573 120.397 119.800 0.041 0.000 2.436 12 Q HA 0.256 4.597 4.340 0.001 0.000 0.209 12 Q C 0.696 176.696 176.000 -0.001 0.000 0.965 12 Q CA 0.260 56.069 55.803 0.009 0.000 0.910 12 Q CB -0.279 28.432 28.738 -0.045 0.000 0.980 12 Q HN 0.635 nan 8.270 nan 0.000 0.491 13 I N 3.357 123.923 120.570 -0.008 0.000 2.471 13 I HA 0.053 4.224 4.170 0.001 0.000 0.286 13 I C -2.107 174.046 176.117 0.060 0.000 1.079 13 I CA -1.847 59.451 61.300 -0.004 0.000 1.398 13 I CB 0.743 38.718 38.000 -0.042 0.000 1.403 13 I HN -0.144 nan 8.210 nan 0.000 0.530 14 P HA 0.311 nan 4.420 nan 0.000 0.281 14 P C -0.295 177.155 177.300 0.250 0.000 1.252 14 P CA -0.309 62.901 63.100 0.183 0.000 0.778 14 P CB 1.119 32.919 31.700 0.166 0.000 0.895 15 G N 3.518 112.425 108.800 0.178 0.000 2.287 15 G HA2 0.390 4.350 3.960 0.001 0.000 0.303 15 G HA3 0.390 4.350 3.960 0.001 0.000 0.303 15 G C -0.411 174.376 174.900 -0.189 0.000 2.212 15 G CA -0.585 44.490 45.100 -0.040 0.000 0.928 15 G HN 0.578 nan 8.290 nan 0.000 0.440 16 I N -0.434 119.819 120.570 -0.528 0.000 3.211 16 I HA 0.644 4.814 4.170 0.001 0.000 0.297 16 I C 0.682 176.693 176.117 -0.177 0.000 1.095 16 I CA -0.645 60.456 61.300 -0.331 0.000 1.239 16 I CB 0.749 38.496 38.000 -0.422 0.000 1.455 16 I HN 0.285 nan 8.210 nan 0.000 0.630 17 S N 1.745 117.395 115.700 -0.083 0.000 2.558 17 S HA 0.284 4.754 4.470 0.001 0.000 0.293 17 S C 1.112 175.737 174.600 0.040 0.000 1.292 17 S CA 0.411 58.598 58.200 -0.022 0.000 1.063 17 S CB 0.400 63.587 63.200 -0.022 0.000 0.831 17 S HN 1.328 nan 8.310 nan 0.000 0.499 18 G N 1.765 110.555 108.800 -0.017 0.000 2.234 18 G HA2 -0.288 3.672 3.960 0.001 0.000 0.260 18 G HA3 -0.288 3.672 3.960 0.001 0.000 0.260 18 G C -0.013 174.699 174.900 -0.313 0.000 0.987 18 G CA 0.283 45.310 45.100 -0.121 0.000 0.625 18 G HN 0.733 nan 8.290 nan 0.000 0.532 19 Y N 0.424 120.579 120.300 -0.241 0.000 2.577 19 Y HA 0.506 5.056 4.550 0.001 0.000 0.307 19 Y C 1.043 176.803 175.900 -0.234 0.000 0.940 19 Y CA -0.393 57.530 58.100 -0.295 0.000 1.132 19 Y CB 0.651 38.701 38.460 -0.684 0.000 1.184 19 Y HN 0.217 nan 8.280 nan 0.000 0.611 20 E N -0.350 119.828 120.200 -0.036 0.000 2.489 20 E HA -0.034 4.316 4.350 0.001 0.000 0.193 20 E C 1.241 177.845 176.600 0.008 0.000 1.057 20 E CA 0.224 56.619 56.400 -0.007 0.000 0.866 20 E CB 0.155 29.856 29.700 0.003 0.000 0.916 20 E HN 0.455 nan 8.360 nan 0.000 0.500 21 E N 0.934 121.141 120.200 0.011 0.000 2.068 21 E HA -0.266 4.085 4.350 0.001 0.000 0.207 21 E C 1.725 178.333 176.600 0.013 0.000 1.032 21 E CA 1.572 57.979 56.400 0.011 0.000 0.839 21 E CB -0.183 29.534 29.700 0.029 0.000 0.758 21 E HN 0.203 nan 8.360 nan 0.000 0.457 22 R N -0.211 120.315 120.500 0.042 0.000 2.127 22 R HA -0.115 4.226 4.340 0.001 0.000 0.238 22 R C 2.226 178.522 176.300 -0.005 0.000 1.134 22 R CA 1.242 57.355 56.100 0.022 0.000 0.975 22 R CB -0.371 29.960 30.300 0.052 0.000 0.865 22 R HN 0.176 nan 8.270 nan 0.000 0.447 23 I N 0.031 120.611 120.570 0.016 0.000 2.277 23 I HA -0.167 4.004 4.170 0.001 0.000 0.243 23 I C 2.560 178.673 176.117 -0.008 0.000 1.094 23 I CA 1.133 62.452 61.300 0.031 0.000 1.393 23 I CB -0.301 37.740 38.000 0.069 0.000 1.078 23 I HN 0.014 nan 8.210 nan 0.000 0.417 24 R N 0.889 121.366 120.500 -0.037 0.000 2.091 24 R HA -0.219 4.121 4.340 0.001 0.000 0.238 24 R C 2.171 178.395 176.300 -0.126 0.000 1.136 24 R CA 1.776 57.818 56.100 -0.097 0.000 0.959 24 R CB -0.150 30.111 30.300 -0.064 0.000 0.856 24 R HN 0.359 nan 8.270 nan 0.000 0.437 25 E N -0.172 119.978 120.200 -0.082 0.000 2.085 25 E HA -0.242 4.109 4.350 0.001 0.000 0.194 25 E C 1.836 178.377 176.600 -0.098 0.000 0.994 25 E CA 1.649 57.998 56.400 -0.085 0.000 0.801 25 E CB -0.002 29.668 29.700 -0.050 0.000 0.743 25 E HN 0.287 nan 8.360 nan 0.000 0.453 26 E N 0.492 120.638 120.200 -0.090 0.000 2.152 26 E HA -0.092 4.258 4.350 0.001 0.000 0.192 26 E C 1.707 178.302 176.600 -0.008 0.000 0.983 26 E CA 0.715 57.051 56.400 -0.108 0.000 0.818 26 E CB -0.008 29.534 29.700 -0.263 0.000 0.758 26 E HN 0.271 nan 8.360 nan 0.000 0.467 27 I N -0.006 120.557 120.570 -0.013 0.000 2.315 27 I HA -0.210 3.961 4.170 0.001 0.000 0.248 27 I C 2.143 178.111 176.117 -0.249 0.000 1.117 27 I CA 0.756 61.954 61.300 -0.170 0.000 1.404 27 I CB -0.233 37.414 38.000 -0.588 0.000 1.071 27 I HN 0.120 nan 8.210 nan 0.000 0.419 28 I N 0.396 120.794 120.570 -0.285 0.000 2.179 28 I HA -0.291 3.880 4.170 0.001 0.000 0.242 28 I C 2.809 178.834 176.117 -0.153 0.000 1.088 28 I CA 1.327 62.408 61.300 -0.365 0.000 1.357 28 I CB -0.397 37.330 38.000 -0.454 0.000 1.051 28 I HN 0.148 nan 8.210 nan 0.000 0.409 29 R N 0.481 120.931 120.500 -0.083 0.000 2.103 29 R HA -0.195 4.145 4.340 0.001 0.000 0.242 29 R C 2.065 178.389 176.300 0.041 0.000 1.142 29 R CA 1.425 57.517 56.100 -0.013 0.000 0.960 29 R CB -0.185 30.099 30.300 -0.027 0.000 0.858 29 R HN 0.433 nan 8.270 nan 0.000 0.439 30 E N 0.093 120.313 120.200 0.033 0.000 2.299 30 E HA -0.098 4.252 4.350 0.001 0.000 0.193 30 E C 1.789 178.447 176.600 0.097 0.000 0.998 30 E CA 0.926 57.368 56.400 0.071 0.000 0.851 30 E CB 0.254 29.994 29.700 0.066 0.000 0.795 30 E HN 0.518 nan 8.360 nan 0.000 0.492 31 I N -3.059 117.563 120.570 0.086 0.000 4.139 31 I HA 0.187 4.358 4.170 0.001 0.000 0.335 31 I C 2.010 178.330 176.117 0.337 0.000 1.327 31 I CA -0.230 61.178 61.300 0.180 0.000 1.112 31 I CB 0.255 38.281 38.000 0.043 0.000 1.058 31 I HN -0.206 nan 8.210 nan 0.000 0.396 32 K N 2.046 122.591 120.400 0.241 0.000 2.034 32 K HA -0.225 4.096 4.320 0.001 0.000 0.214 32 K C 1.164 177.880 176.600 0.194 0.000 1.051 32 K CA 2.584 59.018 56.287 0.244 0.000 0.931 32 K CB -0.108 32.489 32.500 0.163 0.000 0.715 32 K HN 0.418 nan 8.250 nan 0.000 0.446 33 D N -1.030 119.444 120.400 0.123 0.000 2.378 33 D HA -0.076 4.565 4.640 0.001 0.000 0.227 33 D C 0.917 177.020 176.300 -0.329 0.000 1.012 33 D CA 0.817 54.722 54.000 -0.159 0.000 0.905 33 D CB 0.105 40.677 40.800 -0.381 0.000 0.895 33 D HN 0.260 nan 8.370 nan 0.000 0.532 34 F N 0.276 120.261 119.950 0.058 0.000 2.619 34 F HA 0.404 4.932 4.527 0.001 0.000 0.281 34 F C 0.963 176.803 175.800 0.066 0.000 1.065 34 F CA -0.190 57.840 58.000 0.050 0.000 1.304 34 F CB 0.527 39.546 39.000 0.032 0.000 1.059 34 F HN -0.165 nan 8.300 nan 0.000 0.648 35 A N -0.633 122.358 122.820 0.286 0.000 2.609 35 A HA 0.580 4.900 4.320 0.001 0.000 0.291 35 A C -1.560 176.154 177.584 0.217 0.000 1.096 35 A CA -0.744 51.423 52.037 0.217 0.000 0.684 35 A CB 0.660 19.789 19.000 0.215 0.000 1.282 35 A HN -0.080 nan 8.150 nan 0.000 0.412 36 D N -0.168 120.319 120.400 0.145 0.000 2.377 36 D HA 0.602 5.243 4.640 0.001 0.000 0.245 36 D C -0.660 175.739 176.300 0.164 0.000 1.196 36 D CA 0.997 55.030 54.000 0.056 0.000 0.962 36 D CB 0.584 41.376 40.800 -0.013 0.000 1.127 36 D HN 0.562 nan 8.370 nan 0.000 0.471 37 Y N -2.766 117.598 120.300 0.107 0.000 2.624 37 Y HA 0.491 5.042 4.550 0.001 0.000 0.334 37 Y C -1.212 174.755 175.900 0.110 0.000 1.155 37 Y CA -1.341 56.832 58.100 0.122 0.000 1.046 37 Y CB 1.049 39.580 38.460 0.119 0.000 1.316 37 Y HN 0.296 nan 8.280 nan 0.000 0.457 38 K N 1.107 121.710 120.400 0.338 0.000 2.385 38 K HA 0.880 5.201 4.320 0.001 0.000 0.248 38 K C -1.963 174.811 176.600 0.290 0.000 0.955 38 K CA -1.138 55.303 56.287 0.257 0.000 0.816 38 K CB 2.870 35.476 32.500 0.177 0.000 1.250 38 K HN 0.526 nan 8.250 nan 0.000 0.434 39 V N 2.592 122.639 119.914 0.221 0.000 2.448 39 V HA 0.137 4.258 4.120 0.001 0.000 0.295 39 V C -0.541 175.606 176.094 0.089 0.000 1.025 39 V CA -0.717 61.671 62.300 0.147 0.000 0.859 39 V CB 1.194 33.089 31.823 0.120 0.000 0.988 39 V HN 1.026 nan 8.190 nan 0.000 0.431 40 D N 4.455 124.888 120.400 0.054 0.000 2.478 40 D HA 0.409 5.049 4.640 0.001 0.000 0.269 40 D C 1.177 177.403 176.300 -0.125 0.000 1.232 40 D CA -0.058 53.946 54.000 0.006 0.000 1.059 40 D CB 1.077 41.922 40.800 0.075 0.000 1.104 40 D HN 0.455 nan 8.370 nan 0.000 0.566 41 A N -0.585 122.126 122.820 -0.183 0.000 2.119 41 A HA -0.008 4.313 4.320 0.001 0.000 0.217 41 A C 2.041 179.387 177.584 -0.396 0.000 1.153 41 A CA 0.653 52.572 52.037 -0.196 0.000 0.692 41 A CB -0.892 18.118 19.000 0.018 0.000 0.799 41 A HN 0.608 nan 8.150 nan 0.000 0.458 42 I N -2.859 117.261 120.570 -0.751 0.000 3.854 42 I HA 0.269 4.439 4.170 0.001 0.000 0.312 42 I C 1.335 177.269 176.117 -0.306 0.000 1.273 42 I CA 1.082 62.041 61.300 -0.569 0.000 1.298 42 I CB 0.537 38.064 38.000 -0.788 0.000 1.071 42 I HN 0.395 nan 8.210 nan 0.000 0.428 43 G N 0.570 109.226 108.800 -0.241 0.000 2.260 43 G HA2 -0.207 3.754 3.960 0.001 0.000 0.179 43 G HA3 -0.207 3.754 3.960 0.001 0.000 0.179 43 G C -0.192 174.685 174.900 -0.038 0.000 1.002 43 G CA -0.470 44.563 45.100 -0.112 0.000 0.677 43 G HN 0.267 nan 8.290 nan 0.000 0.486 44 N N 0.496 119.178 118.700 -0.030 0.000 2.454 44 N HA 0.313 5.054 4.740 0.001 0.000 0.254 44 N C -0.325 175.254 175.510 0.116 0.000 1.228 44 N CA 0.210 53.305 53.050 0.074 0.000 0.900 44 N CB 1.638 40.194 38.487 0.116 0.000 1.089 44 N HN 0.366 nan 8.380 nan 0.000 0.449 45 L N 3.267 124.601 121.223 0.185 0.000 2.280 45 L HA 0.500 4.840 4.340 0.001 0.000 0.287 45 L C -1.039 176.020 176.870 0.316 0.000 1.023 45 L CA -0.421 54.556 54.840 0.228 0.000 0.819 45 L CB 0.514 42.669 42.059 0.160 0.000 1.212 45 L HN 0.351 nan 8.230 nan 0.000 0.420 46 I N 5.579 126.309 120.570 0.267 0.000 2.433 46 I HA 0.507 4.677 4.170 0.001 0.000 0.292 46 I C -0.633 175.645 176.117 0.269 0.000 1.001 46 I CA -0.521 60.904 61.300 0.209 0.000 1.119 46 I CB 2.038 40.120 38.000 0.136 0.000 1.289 46 I HN 0.220 nan 8.210 nan 0.000 0.438 47 V N 5.680 125.747 119.914 0.255 0.000 2.444 47 V HA 0.371 4.491 4.120 0.001 0.000 0.294 47 V C -0.303 175.938 176.094 0.245 0.000 1.022 47 V CA -0.695 61.778 62.300 0.287 0.000 0.850 47 V CB 1.593 33.615 31.823 0.331 0.000 0.992 47 V HN 0.669 nan 8.190 nan 0.000 0.426 48 E N 5.406 125.731 120.200 0.209 0.000 2.175 48 E HA 0.573 4.923 4.350 0.001 0.000 0.278 48 E C -1.151 175.560 176.600 0.185 0.000 0.969 48 E CA -0.535 55.968 56.400 0.172 0.000 0.796 48 E CB 2.223 32.022 29.700 0.164 0.000 1.104 48 E HN 0.464 nan 8.360 nan 0.000 0.395 49 L N 2.341 123.673 121.223 0.181 0.000 2.329 49 L HA 0.587 4.927 4.340 0.001 0.000 0.279 49 L C 0.636 177.581 176.870 0.125 0.000 1.014 49 L CA -0.332 54.612 54.840 0.175 0.000 0.814 49 L CB 1.468 43.669 42.059 0.236 0.000 1.257 49 L HN 0.886 nan 8.230 nan 0.000 0.424 50 G N 3.121 111.991 108.800 0.117 0.000 2.698 50 G HA2 -0.119 3.841 3.960 0.001 0.000 0.225 50 G HA3 -0.119 3.841 3.960 0.001 0.000 0.225 50 G C -1.013 173.939 174.900 0.087 0.000 1.345 50 G CA -0.771 44.388 45.100 0.099 0.000 0.871 50 G HN 0.550 nan 8.290 nan 0.000 0.540 51 E N -0.105 120.141 120.200 0.077 0.000 2.331 51 E HA 0.659 5.009 4.350 0.001 0.000 0.275 51 E C 0.549 177.186 176.600 0.062 0.000 0.895 51 E CA 0.388 56.829 56.400 0.069 0.000 0.753 51 E CB 1.454 31.191 29.700 0.062 0.000 1.216 51 E HN 2.374 nan 8.360 nan 0.000 0.434 52 G N 2.386 111.222 108.800 0.059 0.000 2.395 52 G HA2 -0.173 3.788 3.960 0.001 0.000 0.201 52 G HA3 -0.173 3.788 3.960 0.001 0.000 0.201 52 G C -0.856 174.075 174.900 0.052 0.000 1.206 52 G CA -0.751 44.380 45.100 0.051 0.000 1.210 52 G HN 0.448 nan 8.290 nan 0.000 0.557 53 E N 1.528 121.754 120.200 0.043 0.000 2.392 53 E HA 0.322 4.673 4.350 0.001 0.000 0.264 53 E C -0.169 176.449 176.600 0.030 0.000 1.024 53 E CA 0.076 56.497 56.400 0.035 0.000 0.903 53 E CB 0.694 30.406 29.700 0.020 0.000 0.963 53 E HN 0.409 nan 8.360 nan 0.000 0.432 54 E N 2.712 122.930 120.200 0.031 0.000 2.029 54 E HA -0.006 4.345 4.350 0.001 0.000 0.276 54 E C 0.665 177.233 176.600 -0.053 0.000 1.163 54 E CA 0.030 56.440 56.400 0.017 0.000 0.909 54 E CB 0.699 30.444 29.700 0.074 0.000 1.046 54 E HN 0.360 nan 8.360 nan 0.000 0.406 55 R N 3.522 123.997 120.500 -0.042 0.000 2.074 55 R HA 0.174 4.514 4.340 0.001 0.000 0.218 55 R C 0.312 176.597 176.300 -0.023 0.000 1.137 55 R CA 0.681 56.763 56.100 -0.030 0.000 0.998 55 R CB 0.524 30.844 30.300 0.033 0.000 0.895 55 R HN 0.403 nan 8.270 nan 0.000 0.442 56 I N 1.580 122.093 120.570 -0.095 0.000 2.545 56 I HA 0.307 4.477 4.170 0.001 0.000 0.292 56 I C -1.048 174.834 176.117 -0.392 0.000 1.040 56 I CA -0.799 60.371 61.300 -0.216 0.000 1.068 56 I CB 2.443 40.257 38.000 -0.310 0.000 1.251 56 I HN 0.097 nan 8.210 nan 0.000 0.424 57 L N 5.976 126.909 121.223 -0.484 0.000 2.341 57 L HA 0.588 4.928 4.340 0.001 0.000 0.278 57 L C -1.601 174.899 176.870 -0.617 0.000 1.005 57 L CA -0.515 54.003 54.840 -0.537 0.000 0.818 57 L CB 1.791 43.510 42.059 -0.568 0.000 1.259 57 L HN 0.478 nan 8.230 nan 0.000 0.418 58 F N 4.703 124.435 119.950 -0.363 0.000 2.467 58 F HA 0.520 5.047 4.527 0.001 0.000 0.336 58 F C 0.035 175.692 175.800 -0.238 0.000 1.123 58 F CA -0.536 57.314 58.000 -0.249 0.000 0.964 58 F CB 1.981 40.800 39.000 -0.301 0.000 1.136 58 F HN 0.275 nan 8.300 nan 0.000 0.447 59 M N 3.725 123.339 119.600 0.023 0.000 2.321 59 M HA 0.738 5.218 4.480 0.001 0.000 0.315 59 M C -0.861 175.427 176.300 -0.021 0.000 1.052 59 M CA -0.596 54.682 55.300 -0.037 0.000 0.936 59 M CB 2.230 34.828 32.600 -0.004 0.000 1.639 59 M HN 0.626 nan 8.290 nan 0.000 0.433 60 A N 1.624 124.389 122.820 -0.092 0.000 2.414 60 A HA 0.774 5.095 4.320 0.001 0.000 0.306 60 A C -1.360 176.228 177.584 0.008 0.000 1.054 60 A CA -0.752 51.226 52.037 -0.098 0.000 0.724 60 A CB 0.735 19.605 19.000 -0.218 0.000 1.267 60 A HN 0.966 nan 8.150 nan 0.000 0.418 61 H N -0.004 119.070 119.070 0.006 0.000 2.472 61 H HA 0.682 5.238 4.556 0.001 0.000 0.335 61 H C 0.379 175.748 175.328 0.069 0.000 1.136 61 H CA -0.873 55.209 56.048 0.056 0.000 1.264 61 H CB 0.873 30.671 29.762 0.059 0.000 1.486 61 H HN 0.478 nan 8.280 nan 0.000 0.517 62 M N 0.658 120.378 119.600 0.201 0.000 2.501 62 M HA 0.016 4.497 4.480 0.001 0.000 0.261 62 M C -0.121 176.268 176.300 0.148 0.000 1.129 62 M CA 0.040 55.418 55.300 0.131 0.000 1.126 62 M CB 0.209 32.877 32.600 0.113 0.000 1.359 62 M HN 0.744 nan 8.290 nan 0.000 0.471 63 D N 2.373 122.911 120.400 0.229 0.000 2.341 63 D HA 0.129 4.769 4.640 0.001 0.000 0.245 63 D C -0.384 176.039 176.300 0.206 0.000 1.106 63 D CA -0.104 53.987 54.000 0.152 0.000 0.905 63 D CB 0.935 41.779 40.800 0.075 0.000 1.202 63 D HN 0.400 nan 8.370 nan 0.000 0.426 64 E N 0.716 120.969 120.200 0.089 0.000 2.299 64 E HA 0.496 4.847 4.350 0.001 0.000 0.260 64 E C 0.399 176.986 176.600 -0.021 0.000 0.944 64 E CA -1.169 55.276 56.400 0.074 0.000 0.815 64 E CB 1.663 31.403 29.700 0.066 0.000 1.252 64 E HN 0.594 nan 8.360 nan 0.000 0.418 65 I N -1.561 118.961 120.570 -0.080 0.000 2.882 65 I HA 0.697 4.867 4.170 0.001 0.000 0.286 65 I C 0.296 176.324 176.117 -0.149 0.000 1.139 65 I CA -0.034 61.181 61.300 -0.143 0.000 1.379 65 I CB 0.702 38.550 38.000 -0.252 0.000 1.410 65 I HN 0.781 nan 8.210 nan 0.000 0.594 66 G N 4.235 112.929 108.800 -0.177 0.000 2.348 66 G HA2 0.470 4.430 3.960 0.001 0.000 0.296 66 G HA3 0.470 4.430 3.960 0.001 0.000 0.296 66 G C -1.955 172.818 174.900 -0.211 0.000 1.258 66 G CA -0.819 44.137 45.100 -0.240 0.000 0.868 66 G HN 0.499 nan 8.290 nan 0.000 0.488 67 L N 0.142 121.237 121.223 -0.214 0.000 2.346 67 L HA 0.750 5.090 4.340 0.001 0.000 0.276 67 L C -0.556 176.280 176.870 -0.056 0.000 1.006 67 L CA -0.893 53.849 54.840 -0.164 0.000 0.817 67 L CB 1.475 43.279 42.059 -0.424 0.000 1.272 67 L HN 0.592 nan 8.230 nan 0.000 0.421 68 L N 4.519 125.756 121.223 0.024 0.000 2.287 68 L HA 0.538 4.879 4.340 0.001 0.000 0.287 68 L C -0.491 176.449 176.870 0.117 0.000 1.022 68 L CA -0.170 54.690 54.840 0.033 0.000 0.814 68 L CB 0.769 42.843 42.059 0.025 0.000 1.217 68 L HN 0.281 nan 8.230 nan 0.000 0.420 69 I N 4.944 125.565 120.570 0.085 0.000 2.587 69 I HA 0.071 4.241 4.170 0.001 0.000 0.284 69 I C 1.453 177.642 176.117 0.120 0.000 1.134 69 I CA 0.419 61.790 61.300 0.119 0.000 1.410 69 I CB 0.502 38.539 38.000 0.062 0.000 1.392 69 I HN 0.841 nan 8.210 nan 0.000 0.545 70 T N 1.840 116.480 114.554 0.143 0.000 3.015 70 T HA 0.426 4.777 4.350 0.001 0.000 0.250 70 T C 0.720 175.474 174.700 0.091 0.000 1.057 70 T CA 0.302 62.471 62.100 0.116 0.000 1.066 70 T CB 0.670 69.616 68.868 0.129 0.000 0.959 70 T HN 0.778 nan 8.240 nan 0.000 0.488 71 G N 0.265 109.119 108.800 0.090 0.000 2.356 71 G HA2 0.532 4.493 3.960 0.001 0.000 0.294 71 G HA3 0.532 4.493 3.960 0.001 0.000 0.294 71 G C -2.248 172.691 174.900 0.065 0.000 1.423 71 G CA -1.050 44.091 45.100 0.068 0.000 0.806 71 G HN 0.321 nan 8.290 nan 0.000 0.527 72 I N 1.414 122.013 120.570 0.049 0.000 2.466 72 I HA 0.396 4.567 4.170 0.001 0.000 0.289 72 I C 0.919 177.057 176.117 0.034 0.000 1.026 72 I CA -0.788 60.537 61.300 0.043 0.000 1.078 72 I CB 2.415 40.436 38.000 0.035 0.000 1.249 72 I HN 0.774 nan 8.210 nan 0.000 0.429 73 T N -0.049 114.525 114.554 0.034 0.000 2.754 73 T HA 0.144 4.495 4.350 0.001 0.000 0.286 73 T C 0.772 175.484 174.700 0.020 0.000 0.997 73 T CA -0.408 61.708 62.100 0.025 0.000 0.982 73 T CB 1.004 69.887 68.868 0.026 0.000 1.027 73 T HN 0.472 nan 8.240 nan 0.000 0.529 74 D N 0.574 120.983 120.400 0.015 0.000 2.144 74 D HA -0.086 4.554 4.640 0.001 0.000 0.199 74 D C 1.858 178.165 176.300 0.012 0.000 0.984 74 D CA 1.059 55.066 54.000 0.012 0.000 0.834 74 D CB 0.004 40.810 40.800 0.010 0.000 0.955 74 D HN 0.808 nan 8.370 nan 0.000 0.465 75 E N -0.176 120.031 120.200 0.013 0.000 2.445 75 E HA 0.168 4.518 4.350 0.001 0.000 0.189 75 E C 1.234 177.842 176.600 0.012 0.000 1.069 75 E CA 0.511 56.918 56.400 0.011 0.000 0.871 75 E CB -0.133 29.573 29.700 0.011 0.000 0.991 75 E HN 0.190 nan 8.360 nan 0.000 0.481 76 G N 1.513 110.322 108.800 0.015 0.000 2.136 76 G HA2 -0.245 3.716 3.960 0.001 0.000 0.242 76 G HA3 -0.245 3.716 3.960 0.001 0.000 0.242 76 G C 0.097 175.010 174.900 0.021 0.000 0.989 76 G CA 0.122 45.231 45.100 0.016 0.000 0.682 76 G HN 0.151 nan 8.290 nan 0.000 0.522 77 K N -0.214 120.203 120.400 0.029 0.000 2.090 77 K HA 0.640 4.961 4.320 0.001 0.000 0.250 77 K C 0.709 177.344 176.600 0.059 0.000 1.004 77 K CA -0.572 55.740 56.287 0.042 0.000 0.919 77 K CB 1.065 33.594 32.500 0.048 0.000 1.045 77 K HN 0.252 nan 8.250 nan 0.000 0.471 78 L N 2.572 123.847 121.223 0.086 0.000 2.272 78 L HA 0.410 4.751 4.340 0.001 0.000 0.289 78 L C 0.662 177.651 176.870 0.199 0.000 1.032 78 L CA -0.655 54.256 54.840 0.117 0.000 0.810 78 L CB 0.938 43.057 42.059 0.099 0.000 1.205 78 L HN 0.287 nan 8.230 nan 0.000 0.422 79 R N 3.025 123.621 120.500 0.159 0.000 2.528 79 R HA 0.691 5.032 4.340 0.001 0.000 0.271 79 R C -0.845 175.610 176.300 0.258 0.000 1.056 79 R CA -0.329 55.858 56.100 0.145 0.000 1.117 79 R CB 1.308 31.645 30.300 0.062 0.000 1.085 79 R HN 0.519 nan 8.270 nan 0.000 0.530 80 F N -1.968 118.079 119.950 0.162 0.000 2.711 80 F HA 0.585 5.112 4.527 0.001 0.000 0.313 80 F C -0.991 174.957 175.800 0.247 0.000 1.141 80 F CA -1.368 56.722 58.000 0.150 0.000 0.941 80 F CB 1.401 40.455 39.000 0.089 0.000 1.349 80 F HN 0.190 nan 8.300 nan 0.000 0.464 81 R N 1.658 122.359 120.500 0.336 0.000 2.740 81 R HA 0.474 4.814 4.340 0.001 0.000 0.282 81 R C -1.172 175.148 176.300 0.034 0.000 0.969 81 R CA -0.981 55.145 56.100 0.044 0.000 0.918 81 R CB 2.162 32.469 30.300 0.011 0.000 1.175 81 R HN 0.866 nan 8.270 nan 0.000 0.464 82 K N 1.576 121.805 120.400 -0.285 0.000 2.218 82 K HA 0.276 4.596 4.320 0.001 0.000 0.276 82 K C -0.749 175.752 176.600 -0.165 0.000 1.022 82 K CA -0.392 55.781 56.287 -0.190 0.000 0.946 82 K CB 1.533 33.850 32.500 -0.305 0.000 1.000 82 K HN 0.184 nan 8.250 nan 0.000 0.468 83 V N 2.408 122.254 119.914 -0.114 0.000 2.376 83 V HA 0.483 4.604 4.120 0.001 0.000 0.287 83 V C 0.239 176.281 176.094 -0.086 0.000 1.015 83 V CA -0.295 61.949 62.300 -0.092 0.000 0.834 83 V CB 0.677 32.450 31.823 -0.085 0.000 1.001 83 V HN 1.088 nan 8.190 nan 0.000 0.428 84 G N 3.878 112.642 108.800 -0.060 0.000 2.756 84 G HA2 0.160 4.120 3.960 0.001 0.000 0.678 84 G HA3 0.160 4.120 3.960 0.001 0.000 0.678 84 G C 0.136 175.035 174.900 -0.002 0.000 1.349 84 G CA -0.484 44.599 45.100 -0.028 0.000 0.847 84 G HN 1.381 nan 8.290 nan 0.000 0.548 85 G N -0.489 108.370 108.800 0.098 0.000 2.372 85 G HA2 0.602 4.562 3.960 0.001 0.000 0.286 85 G HA3 0.602 4.562 3.960 0.001 0.000 0.286 85 G C 0.070 175.088 174.900 0.197 0.000 1.153 85 G CA -0.161 45.035 45.100 0.160 0.000 0.985 85 G HN 0.949 nan 8.290 nan 0.000 0.429 86 I N 1.978 122.622 120.570 0.124 0.000 2.499 86 I HA 0.178 4.349 4.170 0.001 0.000 0.288 86 I C -0.796 175.418 176.117 0.162 0.000 1.048 86 I CA -1.095 60.299 61.300 0.157 0.000 1.062 86 I CB 2.363 40.445 38.000 0.136 0.000 1.238 86 I HN 0.307 nan 8.210 nan 0.000 0.426 87 D N 5.068 125.573 120.400 0.175 0.000 2.401 87 D HA -0.024 4.616 4.640 0.001 0.000 0.254 87 D C 0.820 177.223 176.300 0.170 0.000 1.192 87 D CA 0.329 54.419 54.000 0.151 0.000 0.885 87 D CB 1.038 41.915 40.800 0.127 0.000 1.147 87 D HN 0.422 nan 8.370 nan 0.000 0.478 88 D N 3.456 123.960 120.400 0.174 0.000 2.228 88 D HA -0.165 4.475 4.640 0.001 0.000 0.203 88 D C 1.766 178.162 176.300 0.160 0.000 0.988 88 D CA 0.848 54.966 54.000 0.197 0.000 0.864 88 D CB 0.114 41.019 40.800 0.175 0.000 0.928 88 D HN 0.512 nan 8.370 nan 0.000 0.469 89 R N -0.193 120.374 120.500 0.112 0.000 2.193 89 R HA -0.013 4.327 4.340 0.001 0.000 0.229 89 R C 1.896 178.262 176.300 0.110 0.000 1.110 89 R CA 0.518 56.669 56.100 0.084 0.000 0.988 89 R CB -0.083 30.248 30.300 0.051 0.000 0.871 89 R HN 0.267 nan 8.270 nan 0.000 0.458 90 L N 0.417 121.713 121.223 0.122 0.000 2.591 90 L HA 0.047 4.388 4.340 0.001 0.000 0.228 90 L C 1.489 178.428 176.870 0.115 0.000 1.133 90 L CA 0.190 55.069 54.840 0.065 0.000 0.880 90 L CB 0.006 42.085 42.059 0.034 0.000 1.033 90 L HN 0.177 nan 8.230 nan 0.000 0.450 91 L N -1.676 119.702 121.223 0.259 0.000 2.416 91 L HA 0.025 4.365 4.340 0.001 0.000 0.216 91 L C 0.756 177.803 176.870 0.294 0.000 1.098 91 L CA -0.007 55.045 54.840 0.353 0.000 0.840 91 L CB -0.132 42.170 42.059 0.405 0.000 0.981 91 L HN 0.094 nan 8.230 nan 0.000 0.462 92 Y N 1.764 122.132 120.300 0.113 0.000 2.402 92 Y HA 0.405 4.955 4.550 0.001 0.000 0.333 92 Y C 1.062 176.992 175.900 0.049 0.000 1.076 92 Y CA -0.103 58.045 58.100 0.080 0.000 1.299 92 Y CB 0.652 39.146 38.460 0.056 0.000 1.197 92 Y HN 0.182 nan 8.280 nan 0.000 0.517 93 G N 5.634 114.226 108.800 -0.346 0.000 2.324 93 G HA2 -0.199 3.761 3.960 0.001 0.000 0.292 93 G HA3 -0.199 3.761 3.960 0.001 0.000 0.292 93 G C -0.391 174.446 174.900 -0.105 0.000 1.079 93 G CA -0.229 44.692 45.100 -0.299 0.000 1.026 93 G HN 0.568 nan 8.290 nan 0.000 0.506 94 R N -0.293 120.171 120.500 -0.061 0.000 2.744 94 R HA 0.410 4.751 4.340 0.001 0.000 0.279 94 R C -0.205 176.098 176.300 0.004 0.000 0.977 94 R CA -0.868 55.246 56.100 0.023 0.000 0.906 94 R CB 1.209 31.563 30.300 0.089 0.000 1.197 94 R HN 0.486 nan 8.270 nan 0.000 0.463 95 H N 1.210 120.289 119.070 0.016 0.000 2.582 95 H HA 0.309 4.865 4.556 0.001 0.000 0.345 95 H C 0.280 175.641 175.328 0.055 0.000 1.104 95 H CA -0.192 55.863 56.048 0.011 0.000 1.390 95 H CB 1.611 31.360 29.762 -0.021 0.000 1.461 95 H HN 0.319 nan 8.280 nan 0.000 0.551 96 V N 0.720 120.693 119.914 0.098 0.000 3.001 96 V HA 0.395 4.515 4.120 0.001 0.000 0.314 96 V C -0.210 175.872 176.094 -0.020 0.000 1.099 96 V CA -1.258 61.059 62.300 0.028 0.000 0.989 96 V CB 2.367 34.141 31.823 -0.083 0.000 1.040 96 V HN 0.643 nan 8.190 nan 0.000 0.434 97 N N 1.508 120.170 118.700 -0.064 0.000 2.437 97 N HA 0.497 5.238 4.740 0.001 0.000 0.259 97 N C -0.752 174.639 175.510 -0.198 0.000 0.983 97 N CA -0.202 52.784 53.050 -0.106 0.000 0.937 97 N CB 1.861 40.290 38.487 -0.096 0.000 1.122 97 N HN 0.657 nan 8.380 nan 0.000 0.499 98 V N 2.942 122.736 119.914 -0.199 0.000 2.385 98 V HA 0.200 4.320 4.120 0.001 0.000 0.269 98 V C 0.368 176.258 176.094 -0.339 0.000 1.043 98 V CA -0.668 61.471 62.300 -0.269 0.000 0.906 98 V CB 1.220 32.937 31.823 -0.176 0.000 0.995 98 V HN 0.266 nan 8.190 nan 0.000 0.467 99 V N 5.546 125.100 119.914 -0.600 0.000 2.364 99 V HA 0.512 4.632 4.120 0.001 0.000 0.272 99 V C 0.577 176.422 176.094 -0.415 0.000 1.036 99 V CA -0.171 61.754 62.300 -0.626 0.000 0.880 99 V CB 1.340 32.469 31.823 -1.156 0.000 0.991 99 V HN 1.040 nan 8.190 nan 0.000 0.460 100 T N 0.588 115.022 114.554 -0.200 0.000 2.927 100 T HA 0.444 4.794 4.350 0.001 0.000 0.286 100 T C 0.761 175.447 174.700 -0.024 0.000 1.040 100 T CA -0.713 61.335 62.100 -0.086 0.000 1.010 100 T CB 1.879 70.708 68.868 -0.065 0.000 1.177 100 T HN 0.551 nan 8.240 nan 0.000 0.546 101 E N -0.021 120.188 120.200 0.014 0.000 2.204 101 E HA -0.109 4.242 4.350 0.001 0.000 0.194 101 E C 1.861 178.466 176.600 0.009 0.000 0.989 101 E CA 0.727 57.145 56.400 0.029 0.000 0.824 101 E CB 0.011 29.733 29.700 0.037 0.000 0.756 101 E HN 0.645 nan 8.360 nan 0.000 0.477 102 K N 0.393 120.790 120.400 -0.005 0.000 2.186 102 K HA 0.011 4.331 4.320 0.001 0.000 0.202 102 K C 0.621 177.209 176.600 -0.021 0.000 1.052 102 K CA 1.054 57.334 56.287 -0.011 0.000 0.965 102 K CB 0.473 32.966 32.500 -0.012 0.000 0.746 102 K HN 0.138 nan 8.250 nan 0.000 0.457 103 G N 0.080 108.858 108.800 -0.036 0.000 2.327 103 G HA2 0.168 4.129 3.960 0.001 0.000 0.291 103 G HA3 0.168 4.129 3.960 0.001 0.000 0.291 103 G C -1.698 173.156 174.900 -0.077 0.000 1.290 103 G CA -0.860 44.212 45.100 -0.047 0.000 0.857 103 G HN -0.016 nan 8.290 nan 0.000 0.520 104 I N 0.823 121.347 120.570 -0.077 0.000 2.336 104 I HA 0.529 4.699 4.170 0.001 0.000 0.292 104 I C -0.584 175.484 176.117 -0.081 0.000 0.991 104 I CA -0.462 60.778 61.300 -0.101 0.000 1.227 104 I CB 0.860 38.805 38.000 -0.092 0.000 1.366 104 I HN 0.231 nan 8.210 nan 0.000 0.466 105 L N 5.362 126.529 121.223 -0.092 0.000 2.330 105 L HA 0.449 4.789 4.340 0.001 0.000 0.271 105 L C 0.134 176.968 176.870 -0.061 0.000 1.013 105 L CA -0.441 54.359 54.840 -0.067 0.000 0.816 105 L CB 1.065 43.085 42.059 -0.065 0.000 1.287 105 L HN 0.398 nan 8.230 nan 0.000 0.435 106 D N 0.813 121.192 120.400 -0.035 0.000 2.341 106 D HA 0.576 5.216 4.640 0.001 0.000 0.245 106 D C 0.117 176.401 176.300 -0.027 0.000 1.106 106 D CA 0.245 54.237 54.000 -0.014 0.000 0.905 106 D CB 1.566 42.376 40.800 0.016 0.000 1.202 106 D HN 0.671 nan 8.370 nan 0.000 0.426 107 G N -0.790 107.994 108.800 -0.027 0.000 2.690 107 G HA2 0.572 4.533 3.960 0.001 0.000 0.291 107 G HA3 0.572 4.533 3.960 0.001 0.000 0.291 107 G C -1.613 173.240 174.900 -0.079 0.000 1.403 107 G CA -0.442 44.626 45.100 -0.053 0.000 0.864 107 G HN 0.362 nan 8.290 nan 0.000 0.480 108 V N 0.854 120.709 119.914 -0.099 0.000 2.777 108 V HA 0.417 4.538 4.120 0.001 0.000 0.306 108 V C -0.678 175.361 176.094 -0.091 0.000 1.112 108 V CA -0.566 61.639 62.300 -0.159 0.000 0.917 108 V CB 1.881 33.563 31.823 -0.235 0.000 1.018 108 V HN 0.669 nan 8.190 nan 0.000 0.426 109 I N 4.684 125.208 120.570 -0.076 0.000 2.297 109 I HA 0.461 4.631 4.170 0.001 0.000 0.291 109 I C 1.181 177.239 176.117 -0.099 0.000 1.033 109 I CA -0.054 61.235 61.300 -0.017 0.000 1.253 109 I CB 1.316 39.356 38.000 0.068 0.000 1.396 109 I HN 0.717 nan 8.210 nan 0.000 0.476 110 G N 4.625 113.367 108.800 -0.096 0.000 2.631 110 G HA2 0.592 4.552 3.960 0.001 0.000 0.271 110 G HA3 0.592 4.552 3.960 0.001 0.000 0.271 110 G C -0.591 174.098 174.900 -0.352 0.000 1.302 110 G CA -0.225 44.776 45.100 -0.165 0.000 1.002 110 G HN 0.764 nan 8.290 nan 0.000 0.519 111 A N -1.012 121.603 122.820 -0.341 0.000 2.486 111 A HA 0.691 5.012 4.320 0.001 0.000 0.300 111 A C -0.133 177.396 177.584 -0.091 0.000 1.048 111 A CA -0.539 51.200 52.037 -0.497 0.000 0.696 111 A CB 1.399 20.017 19.000 -0.636 0.000 1.278 111 A HN 0.704 nan 8.150 nan 0.000 0.405 112 T N 4.305 118.919 114.554 0.101 0.000 2.794 112 T HA 0.524 4.874 4.350 0.001 0.000 0.296 112 T C -2.202 172.569 174.700 0.119 0.000 0.949 112 T CA -0.368 61.797 62.100 0.110 0.000 1.101 112 T CB 0.392 69.339 68.868 0.132 0.000 0.905 112 T HN 0.534 nan 8.240 nan 0.000 0.516 113 P HA 0.292 nan 4.420 nan 0.000 0.277 113 P C -1.986 175.408 177.300 0.157 0.000 1.240 113 P CA -1.791 61.414 63.100 0.175 0.000 0.798 113 P CB 0.097 31.938 31.700 0.235 0.000 0.979 114 P HA -0.192 nan 4.420 nan 0.000 0.217 114 P C 0.818 178.088 177.300 -0.050 0.000 1.148 114 P CA 1.572 64.657 63.100 -0.025 0.000 0.828 114 P CB -0.305 31.308 31.700 -0.144 0.000 0.783 115 H N -1.955 117.124 119.070 0.015 0.000 2.518 115 H HA 0.025 4.581 4.556 0.001 0.000 0.292 115 H C 1.037 176.372 175.328 0.011 0.000 1.068 115 H CA 0.602 56.656 56.048 0.011 0.000 1.275 115 H CB -0.632 29.135 29.762 0.009 0.000 1.375 115 H HN 0.164 nan 8.280 nan 0.000 0.563 123 S N 0.717 116.365 115.700 -0.086 0.000 2.638 123 S HA 0.648 5.119 4.470 0.001 0.000 0.302 123 S C 0.115 174.630 174.600 -0.142 0.000 1.096 123 S CA -0.781 57.365 58.200 -0.089 0.000 0.953 123 S CB 2.383 65.539 63.200 -0.073 0.000 1.107 123 S HN -0.030 nan 8.310 nan 0.000 0.503 124 V N 2.632 122.476 119.914 -0.116 0.000 2.508 124 V HA 0.216 4.336 4.120 0.001 0.000 0.281 124 V C 0.029 176.026 176.094 -0.162 0.000 1.041 124 V CA -0.584 61.633 62.300 -0.139 0.000 1.016 124 V CB 0.062 31.845 31.823 -0.067 0.000 0.984 124 V HN 0.698 nan 8.190 nan 0.000 0.478 125 I N 7.087 127.524 120.570 -0.221 0.000 2.396 125 I HA 0.295 4.465 4.170 0.001 0.000 0.289 125 I C -2.065 173.945 176.117 -0.180 0.000 1.056 125 I CA -2.374 58.810 61.300 -0.193 0.000 1.365 125 I CB 0.734 38.635 38.000 -0.165 0.000 1.407 125 I HN 0.403 nan 8.210 nan 0.000 0.509 126 P HA -0.026 nan 4.420 nan 0.000 0.269 126 P C 1.193 178.178 177.300 -0.526 0.000 1.209 126 P CA -0.254 62.521 63.100 -0.541 0.000 0.776 126 P CB 0.318 31.280 31.700 -1.229 0.000 0.876 127 W N 3.522 124.647 121.300 -0.291 0.000 2.305 127 W HA -0.290 4.370 4.660 0.000 0.000 0.308 127 W C 1.320 177.638 176.519 -0.336 0.000 1.226 127 W CA 1.573 58.820 57.345 -0.163 0.000 1.253 127 W CB -2.072 27.391 29.460 0.005 0.000 1.146 127 W HN 0.468 nan 8.180 nan 0.000 0.507 128 Y N 0.541 120.158 120.300 -1.138 0.000 2.574 128 Y HA 0.041 4.591 4.550 0.001 0.000 0.294 128 Y C 1.353 176.949 175.900 -0.506 0.000 1.142 128 Y CA 1.269 58.718 58.100 -1.085 0.000 1.314 128 Y CB -1.288 36.297 38.460 -1.459 0.000 0.991 128 Y HN -0.160 nan 8.280 nan 0.000 0.555 129 D N 0.831 120.937 120.400 -0.490 0.000 2.339 129 D HA 0.178 4.819 4.640 0.001 0.000 0.217 129 D C 0.049 176.286 176.300 -0.105 0.000 1.050 129 D CA 0.319 54.191 54.000 -0.214 0.000 0.856 129 D CB 0.163 40.833 40.800 -0.217 0.000 0.922 129 D HN 0.340 nan 8.370 nan 0.000 0.518 130 L N 0.303 121.462 121.223 -0.107 0.000 2.344 130 L HA 0.544 4.884 4.340 0.001 0.000 0.272 130 L C 0.080 177.013 176.870 0.106 0.000 1.035 130 L CA -0.996 53.891 54.840 0.078 0.000 0.807 130 L CB 1.968 44.199 42.059 0.285 0.000 1.237 130 L HN -0.225 nan 8.230 nan 0.000 0.442 131 V N -0.844 119.216 119.914 0.243 0.000 3.130 131 V HA 0.592 4.712 4.120 0.001 0.000 0.310 131 V C -0.621 175.642 176.094 0.282 0.000 1.158 131 V CA -0.860 61.608 62.300 0.280 0.000 1.029 131 V CB 2.151 34.053 31.823 0.132 0.000 1.057 131 V HN 0.542 nan 8.190 nan 0.000 0.436 132 I N 1.954 122.664 120.570 0.234 0.000 2.353 132 I HA 0.430 4.600 4.170 0.001 0.000 0.293 132 I C -0.572 175.573 176.117 0.047 0.000 0.992 132 I CA -0.085 61.268 61.300 0.089 0.000 1.268 132 I CB 1.369 39.379 38.000 0.018 0.000 1.387 132 I HN 0.692 nan 8.210 nan 0.000 0.478 133 D N 7.094 127.499 120.400 0.009 0.000 2.280 133 D HA 0.277 4.917 4.640 0.001 0.000 0.243 133 D C 0.457 176.744 176.300 -0.022 0.000 1.129 133 D CA -0.260 53.736 54.000 -0.007 0.000 0.848 133 D CB 1.152 41.939 40.800 -0.022 0.000 1.107 133 D HN 0.545 nan 8.370 nan 0.000 0.471 134 I N 0.418 120.979 120.570 -0.015 0.000 4.009 134 I HA 0.427 4.597 4.170 0.001 0.000 0.331 134 I C 1.059 177.166 176.117 -0.017 0.000 1.462 134 I CA -0.472 60.815 61.300 -0.021 0.000 1.117 134 I CB 0.352 38.339 38.000 -0.022 0.000 1.091 134 I HN 0.470 nan 8.210 nan 0.000 0.410 135 G N 1.890 110.682 108.800 -0.014 0.000 2.147 135 G HA2 -0.199 3.762 3.960 0.001 0.000 0.244 135 G HA3 -0.199 3.762 3.960 0.001 0.000 0.244 135 G C 0.321 175.217 174.900 -0.008 0.000 1.005 135 G CA 0.064 45.157 45.100 -0.012 0.000 0.713 135 G HN 0.928 nan 8.290 nan 0.000 0.515 136 A N -0.791 122.026 122.820 -0.005 0.000 2.340 136 A HA 0.764 5.084 4.320 0.001 0.000 0.268 136 A C 1.005 178.589 177.584 -0.000 0.000 1.100 136 A CA 0.542 52.578 52.037 -0.002 0.000 0.803 136 A CB 0.637 19.637 19.000 0.001 0.000 1.043 136 A HN 0.235 nan 8.150 nan 0.000 0.488 137 E N 0.020 120.220 120.200 0.000 0.000 2.400 137 E HA 0.114 4.464 4.350 0.001 0.000 0.195 137 E C 0.301 176.903 176.600 0.003 0.000 1.012 137 E CA 1.127 57.528 56.400 0.001 0.000 0.875 137 E CB 0.218 29.918 29.700 0.000 0.000 0.859 137 E HN 0.771 nan 8.360 nan 0.000 0.498 138 S N -2.411 113.292 115.700 0.004 0.000 2.615 138 S HA 0.321 4.791 4.470 0.001 0.000 0.269 138 S C 0.517 175.122 174.600 0.008 0.000 1.161 138 S CA -0.768 57.436 58.200 0.006 0.000 0.817 138 S CB 1.369 64.572 63.200 0.005 0.000 1.131 138 S HN -0.070 nan 8.310 nan 0.000 0.467 139 K N 0.506 120.912 120.400 0.010 0.000 2.074 139 K HA -0.189 4.132 4.320 0.001 0.000 0.209 139 K C 1.495 178.101 176.600 0.011 0.000 1.048 139 K CA 2.308 58.603 56.287 0.012 0.000 0.926 139 K CB -0.347 32.161 32.500 0.013 0.000 0.713 139 K HN 0.621 nan 8.250 nan 0.000 0.444 140 E N 0.505 120.710 120.200 0.009 0.000 2.031 140 E HA -0.194 4.156 4.350 0.001 0.000 0.193 140 E C 1.854 178.457 176.600 0.006 0.000 0.994 140 E CA 1.514 57.918 56.400 0.007 0.000 0.800 140 E CB -0.089 29.615 29.700 0.006 0.000 0.752 140 E HN 0.395 nan 8.360 nan 0.000 0.447 141 E N -0.109 120.094 120.200 0.005 0.000 2.110 141 E HA -0.167 4.184 4.350 0.001 0.000 0.193 141 E C 1.918 178.519 176.600 0.002 0.000 0.988 141 E CA 0.917 57.319 56.400 0.003 0.000 0.804 141 E CB -0.078 29.623 29.700 0.001 0.000 0.745 141 E HN 0.245 nan 8.360 nan 0.000 0.458 142 A N 0.841 123.663 122.820 0.005 0.000 1.933 142 A HA -0.126 4.195 4.320 0.001 0.000 0.218 142 A C 2.124 179.712 177.584 0.006 0.000 1.175 142 A CA 0.873 52.913 52.037 0.005 0.000 0.628 142 A CB -0.513 18.493 19.000 0.010 0.000 0.814 142 A HN 0.307 nan 8.150 nan 0.000 0.444 143 L N -0.627 120.601 121.223 0.009 0.000 2.291 143 L HA -0.130 4.210 4.340 0.001 0.000 0.214 143 L C 2.287 179.162 176.870 0.008 0.000 1.120 143 L CA 0.965 55.811 54.840 0.011 0.000 0.799 143 L CB -0.316 41.751 42.059 0.014 0.000 0.925 143 L HN 0.494 nan 8.230 nan 0.000 0.446 144 E N -0.229 119.974 120.200 0.005 0.000 2.274 144 E HA -0.151 4.199 4.350 0.001 0.000 0.194 144 E C 2.055 178.653 176.600 -0.002 0.000 0.996 144 E CA 0.832 57.233 56.400 0.002 0.000 0.840 144 E CB 0.132 29.832 29.700 0.001 0.000 0.772 144 E HN 0.506 nan 8.360 nan 0.000 0.491 145 L N -0.264 120.956 121.223 -0.004 0.000 2.357 145 L HA 0.145 4.485 4.340 0.001 0.000 0.211 145 L C 0.336 177.196 176.870 -0.017 0.000 1.075 145 L CA 0.142 54.975 54.840 -0.012 0.000 0.830 145 L CB 0.746 42.797 42.059 -0.015 0.000 0.996 145 L HN -0.123 nan 8.230 nan 0.000 0.467 146 V N -0.237 119.671 119.914 -0.010 0.000 3.012 146 V HA 0.353 4.473 4.120 0.001 0.000 0.307 146 V C -0.998 175.100 176.094 0.006 0.000 1.166 146 V CA -0.972 61.321 62.300 -0.012 0.000 0.974 146 V CB 2.571 34.382 31.823 -0.020 0.000 1.040 146 V HN 0.070 nan 8.190 nan 0.000 0.428 147 K N 2.925 123.334 120.400 0.014 0.000 2.328 147 K HA 0.622 4.942 4.320 0.001 0.000 0.246 147 K C -2.928 173.699 176.600 0.045 0.000 0.955 147 K CA -2.040 54.265 56.287 0.031 0.000 0.817 147 K CB 2.096 34.618 32.500 0.037 0.000 1.208 147 K HN 0.316 nan 8.250 nan 0.000 0.432 148 P HA -0.039 nan 4.420 nan 0.000 0.265 148 P C 0.195 177.548 177.300 0.089 0.000 1.187 148 P CA 0.462 63.604 63.100 0.070 0.000 0.766 148 P CB 0.293 32.033 31.700 0.066 0.000 0.820 149 L N -1.893 119.394 121.223 0.108 0.000 4.892 149 L HA -0.214 4.127 4.340 0.001 0.000 0.403 149 L C 0.329 177.313 176.870 0.190 0.000 0.913 149 L CA 0.563 55.504 54.840 0.168 0.000 1.653 149 L CB -1.504 40.666 42.059 0.186 0.000 1.780 149 L HN 0.401 nan 8.230 nan 0.000 0.597 150 D N 0.493 120.954 120.400 0.102 0.000 2.371 150 D HA 0.561 5.201 4.640 0.001 0.000 0.242 150 D C 0.016 176.299 176.300 -0.029 0.000 1.218 150 D CA 0.466 54.490 54.000 0.039 0.000 0.945 150 D CB 0.631 41.413 40.800 -0.030 0.000 1.137 150 D HN 0.181 nan 8.370 nan 0.000 0.464 151 F N -1.685 118.100 119.950 -0.275 0.000 2.675 151 F HA 0.807 5.334 4.527 0.001 0.000 0.324 151 F C -1.395 174.261 175.800 -0.240 0.000 1.106 151 F CA -1.210 56.589 58.000 -0.335 0.000 0.970 151 F CB 1.292 39.936 39.000 -0.593 0.000 1.385 151 F HN 0.309 nan 8.300 nan 0.000 0.489 152 A N 1.109 123.844 122.820 -0.141 0.000 2.515 152 A HA 0.803 5.123 4.320 0.001 0.000 0.298 152 A C -1.335 176.152 177.584 -0.161 0.000 1.059 152 A CA -0.285 51.599 52.037 -0.256 0.000 0.698 152 A CB 1.468 20.302 19.000 -0.278 0.000 1.289 152 A HN 1.878 nan 8.150 nan 0.000 0.404 153 V N -1.188 118.620 119.914 -0.176 0.000 3.001 153 V HA 0.816 4.936 4.120 0.001 0.000 0.314 153 V C -0.304 175.670 176.094 -0.199 0.000 1.099 153 V CA -1.262 60.908 62.300 -0.218 0.000 0.989 153 V CB 1.245 33.050 31.823 -0.030 0.000 1.040 153 V HN 0.765 nan 8.190 nan 0.000 0.434 154 F N 1.211 121.143 119.950 -0.031 0.000 2.602 154 F HA 0.254 4.781 4.527 0.001 0.000 0.367 154 F C 1.344 177.121 175.800 -0.037 0.000 1.126 154 F CA -0.082 57.898 58.000 -0.032 0.000 1.321 154 F CB 0.410 39.401 39.000 -0.015 0.000 1.094 154 F HN 0.457 nan 8.300 nan 0.000 0.594 155 K N 2.896 123.389 120.400 0.155 0.000 2.414 155 K HA 0.096 4.416 4.320 0.001 0.000 0.272 155 K C -0.615 175.963 176.600 -0.035 0.000 0.993 155 K CA 0.112 56.408 56.287 0.016 0.000 0.964 155 K CB 0.486 32.954 32.500 -0.054 0.000 0.925 155 K HN 0.527 nan 8.250 nan 0.000 0.487 156 K N 2.767 123.129 120.400 -0.064 0.000 2.507 156 K HA 0.200 4.521 4.320 0.001 0.000 0.253 156 K C -0.906 175.674 176.600 -0.035 0.000 0.969 156 K CA -0.416 55.862 56.287 -0.015 0.000 0.908 156 K CB 1.104 33.661 32.500 0.095 0.000 1.127 156 K HN 0.509 nan 8.250 nan 0.000 0.437 157 H N 0.974 120.089 119.070 0.076 0.000 2.771 157 H HA 0.147 4.703 4.556 0.001 0.000 0.364 157 H C -0.998 174.429 175.328 0.166 0.000 1.133 157 H CA 0.118 56.217 56.048 0.086 0.000 1.423 157 H CB 0.608 30.387 29.762 0.027 0.000 1.425 157 H HN 0.427 nan 8.280 nan 0.000 0.606 158 F N 1.231 121.274 119.950 0.155 0.000 2.536 158 F HA 0.380 4.907 4.527 0.001 0.000 0.322 158 F C -0.955 174.890 175.800 0.074 0.000 1.144 158 F CA -0.333 57.725 58.000 0.097 0.000 0.924 158 F CB 1.286 40.329 39.000 0.072 0.000 1.181 158 F HN 0.374 nan 8.300 nan 0.000 0.438 159 S N 4.091 119.577 115.700 -0.356 0.000 2.513 159 S HA 0.732 5.203 4.470 0.001 0.000 0.299 159 S C -1.197 173.212 174.600 -0.319 0.000 1.087 159 S CA -0.734 57.337 58.200 -0.214 0.000 1.012 159 S CB 2.086 65.212 63.200 -0.123 0.000 1.044 159 S HN 0.394 nan 8.310 nan 0.000 0.485 160 V N 3.753 123.591 119.914 -0.127 0.000 2.384 160 V HA 0.448 4.569 4.120 0.001 0.000 0.287 160 V C -0.635 175.446 176.094 -0.020 0.000 1.020 160 V CA -0.632 61.624 62.300 -0.073 0.000 0.850 160 V CB 1.021 32.848 31.823 0.007 0.000 0.987 160 V HN 0.699 nan 8.190 nan 0.000 0.436 161 L N 4.480 125.718 121.223 0.025 0.000 2.262 161 L HA 0.509 4.849 4.340 0.001 0.000 0.288 161 L C 0.823 177.764 176.870 0.118 0.000 1.035 161 L CA -0.526 54.355 54.840 0.069 0.000 0.820 161 L CB 0.628 42.731 42.059 0.074 0.000 1.204 161 L HN 0.795 nan 8.230 nan 0.000 0.424 162 N N 2.870 121.607 118.700 0.062 0.000 2.721 162 N HA -0.230 4.511 4.740 0.001 0.000 0.249 162 N C 1.025 176.538 175.510 0.005 0.000 1.072 162 N CA 1.272 54.351 53.050 0.049 0.000 0.710 162 N CB -0.635 37.907 38.487 0.092 0.000 0.993 162 N HN 1.067 nan 8.380 nan 0.000 0.547 163 G N -0.616 108.176 108.800 -0.013 0.000 2.328 163 G HA2 -0.414 3.546 3.960 0.001 0.000 0.256 163 G HA3 -0.414 3.546 3.960 0.001 0.000 0.256 163 G C 0.816 175.641 174.900 -0.124 0.000 1.014 163 G CA 1.160 46.231 45.100 -0.048 0.000 0.620 163 G HN 0.784 nan 8.290 nan 0.000 0.530 164 K N -1.021 119.241 120.400 -0.229 0.000 2.373 164 K HA 0.421 4.741 4.320 0.001 0.000 0.200 164 K C -0.042 176.104 176.600 -0.756 0.000 1.054 164 K CA -0.239 55.724 56.287 -0.539 0.000 1.065 164 K CB 0.704 32.749 32.500 -0.758 0.000 0.886 164 K HN 0.340 nan 8.250 nan 0.000 0.546 165 Y N 1.059 121.213 120.300 -0.244 0.000 2.393 165 Y HA 0.422 4.973 4.550 0.001 0.000 0.341 165 Y C -0.220 175.585 175.900 -0.158 0.000 0.988 165 Y CA -1.201 56.782 58.100 -0.194 0.000 1.078 165 Y CB 2.185 40.570 38.460 -0.126 0.000 1.203 165 Y HN -0.318 nan 8.280 nan 0.000 0.453 166 V N 2.406 122.321 119.914 0.002 0.000 2.513 166 V HA 0.608 4.729 4.120 0.001 0.000 0.299 166 V C -0.674 175.336 176.094 -0.140 0.000 1.035 166 V CA -0.667 61.541 62.300 -0.153 0.000 0.889 166 V CB 1.906 33.663 31.823 -0.110 0.000 0.988 166 V HN 0.832 nan 8.190 nan 0.000 0.440 167 S N 2.486 118.014 115.700 -0.286 0.000 2.594 167 S HA 0.818 5.288 4.470 0.001 0.000 0.296 167 S C -0.493 173.996 174.600 -0.185 0.000 1.124 167 S CA -0.593 57.521 58.200 -0.143 0.000 1.011 167 S CB 1.866 65.023 63.200 -0.070 0.000 1.016 167 S HN 0.931 nan 8.310 nan 0.000 0.485 168 T N 1.480 116.029 114.554 -0.010 0.000 2.927 168 T HA 0.309 4.659 4.350 0.001 0.000 0.350 168 T C -1.744 173.048 174.700 0.154 0.000 1.746 168 T CA -0.738 61.421 62.100 0.098 0.000 1.081 168 T CB 0.798 69.809 68.868 0.238 0.000 1.551 168 T HN 0.393 nan 8.240 nan 0.000 0.489 169 R N 1.264 121.865 120.500 0.168 0.000 2.522 169 R HA 0.468 4.809 4.340 0.001 0.000 0.284 169 R C 1.490 177.908 176.300 0.196 0.000 1.032 169 R CA 1.369 57.582 56.100 0.188 0.000 1.049 169 R CB -0.075 30.355 30.300 0.218 0.000 0.956 169 R HN 1.354 nan 8.270 nan 0.000 0.422 170 G N 2.740 111.657 108.800 0.195 0.000 2.179 170 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 170 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 170 G C 0.936 175.959 174.900 0.204 0.000 0.990 170 G CA 0.188 45.399 45.100 0.184 0.000 0.646 170 G HN 0.547 nan 8.290 nan 0.000 0.517 171 L N 0.524 121.889 121.223 0.236 0.000 2.079 171 L HA 0.028 4.369 4.340 0.001 0.000 0.210 171 L C 1.398 178.486 176.870 0.363 0.000 1.081 171 L CA 1.620 56.636 54.840 0.293 0.000 0.752 171 L CB -0.185 42.023 42.059 0.248 0.000 0.896 171 L HN 0.366 nan 8.230 nan 0.000 0.433 172 D N -0.042 120.539 120.400 0.301 0.000 2.380 172 D HA 0.043 4.683 4.640 0.001 0.000 0.230 172 D C -0.362 176.015 176.300 0.129 0.000 1.154 172 D CA -0.084 54.074 54.000 0.264 0.000 0.859 172 D CB 0.798 41.807 40.800 0.349 0.000 1.045 172 D HN -0.063 nan 8.370 nan 0.000 0.495 173 D N 2.940 123.246 120.400 -0.157 0.000 2.788 173 D HA 0.112 4.753 4.640 0.001 0.000 0.289 173 D C 0.856 176.962 176.300 -0.324 0.000 1.340 173 D CA -0.264 53.509 54.000 -0.378 0.000 0.831 173 D CB 0.239 40.423 40.800 -1.028 0.000 1.103 173 D HN 0.224 nan 8.370 nan 0.000 0.476 174 R N -0.022 120.432 120.500 -0.077 0.000 2.189 174 R HA -0.060 4.280 4.340 0.001 0.000 0.223 174 R C 1.835 178.109 176.300 -0.043 0.000 1.092 174 R CA 0.464 56.548 56.100 -0.027 0.000 0.989 174 R CB -0.858 29.518 30.300 0.128 0.000 0.876 174 R HN 0.436 nan 8.270 nan 0.000 0.457 175 F N -0.274 119.675 119.950 -0.002 0.000 2.234 175 F HA 0.128 4.655 4.527 0.001 0.000 0.299 175 F C 1.938 177.704 175.800 -0.056 0.000 1.087 175 F CA 1.044 59.038 58.000 -0.011 0.000 1.340 175 F CB -0.968 38.045 39.000 0.022 0.000 1.031 175 F HN -0.086 nan 8.300 nan 0.000 0.500 176 G N 0.875 108.926 108.800 -1.248 0.000 2.403 176 G HA2 -0.115 3.845 3.960 0.001 0.000 0.216 176 G HA3 -0.115 3.845 3.960 0.001 0.000 0.216 176 G C 1.667 176.319 174.900 -0.413 0.000 1.154 176 G CA 1.014 45.528 45.100 -0.976 0.000 0.784 176 G HN 0.348 nan 8.290 nan 0.000 0.538 177 V N 0.687 120.416 119.914 -0.307 0.000 2.287 177 V HA -0.189 3.931 4.120 0.001 0.000 0.248 177 V C 3.022 178.972 176.094 -0.241 0.000 1.053 177 V CA 1.607 63.834 62.300 -0.121 0.000 1.027 177 V CB -0.466 31.236 31.823 -0.201 0.000 0.646 177 V HN 0.240 nan 8.190 nan 0.000 0.447 178 V N 0.149 119.847 119.914 -0.361 0.000 2.343 178 V HA -0.249 3.872 4.120 0.001 0.000 0.247 178 V C 2.693 178.663 176.094 -0.207 0.000 1.051 178 V CA 1.956 64.051 62.300 -0.341 0.000 1.036 178 V CB -1.106 30.598 31.823 -0.199 0.000 0.654 178 V HN 0.566 nan 8.190 nan 0.000 0.451 179 A N -0.272 122.456 122.820 -0.153 0.000 1.908 179 A HA -0.168 4.153 4.320 0.001 0.000 0.218 179 A C 2.211 179.662 177.584 -0.221 0.000 1.181 179 A CA 1.835 53.790 52.037 -0.136 0.000 0.627 179 A CB -0.503 18.453 19.000 -0.073 0.000 0.818 179 A HN 0.501 nan 8.150 nan 0.000 0.445 180 L N -0.775 120.309 121.223 -0.231 0.000 2.109 180 L HA -0.121 4.220 4.340 0.001 0.000 0.207 180 L C 2.500 179.163 176.870 -0.345 0.000 1.086 180 L CA 0.964 55.622 54.840 -0.305 0.000 0.760 180 L CB -0.557 41.324 42.059 -0.296 0.000 0.910 180 L HN 0.381 nan 8.230 nan 0.000 0.437 181 I N 0.062 120.529 120.570 -0.172 0.000 2.127 181 I HA -0.319 3.851 4.170 0.001 0.000 0.241 181 I C 2.576 178.501 176.117 -0.321 0.000 1.075 181 I CA 1.331 62.496 61.300 -0.224 0.000 1.334 181 I CB -0.189 37.650 38.000 -0.269 0.000 1.040 181 I HN 0.249 nan 8.210 nan 0.000 0.405 182 E N 1.016 121.049 120.200 -0.278 0.000 2.097 182 E HA -0.243 4.108 4.350 0.001 0.000 0.196 182 E C 2.104 178.532 176.600 -0.287 0.000 1.000 182 E CA 1.828 58.078 56.400 -0.249 0.000 0.804 182 E CB -0.194 29.397 29.700 -0.182 0.000 0.740 182 E HN 0.477 nan 8.360 nan 0.000 0.454 183 A N 0.091 122.695 122.820 -0.360 0.000 1.930 183 A HA -0.099 4.221 4.320 0.001 0.000 0.217 183 A C 2.283 179.580 177.584 -0.479 0.000 1.175 183 A CA 1.197 52.995 52.037 -0.398 0.000 0.627 183 A CB -0.549 18.191 19.000 -0.435 0.000 0.815 183 A HN 0.315 nan 8.150 nan 0.000 0.443 184 I N -0.500 119.666 120.570 -0.672 0.000 2.286 184 I HA -0.269 3.901 4.170 0.001 0.000 0.248 184 I C 2.392 178.336 176.117 -0.289 0.000 1.115 184 I CA 1.493 62.446 61.300 -0.578 0.000 1.392 184 I CB -0.259 37.415 38.000 -0.543 0.000 1.065 184 I HN 0.316 nan 8.210 nan 0.000 0.418 185 K N 0.401 120.602 120.400 -0.332 0.000 2.097 185 K HA -0.152 4.168 4.320 0.001 0.000 0.205 185 K C 1.179 177.731 176.600 -0.081 0.000 1.050 185 K CA 1.214 57.331 56.287 -0.282 0.000 0.938 185 K CB -0.099 32.127 32.500 -0.457 0.000 0.718 185 K HN 0.224 nan 8.250 nan 0.000 0.442 186 D N 0.188 120.522 120.400 -0.109 0.000 2.349 186 D HA 0.030 4.670 4.640 0.001 0.000 0.224 186 D C 1.133 177.436 176.300 0.004 0.000 1.029 186 D CA 0.669 54.650 54.000 -0.030 0.000 0.879 186 D CB 0.360 41.109 40.800 -0.084 0.000 0.906 186 D HN 0.153 nan 8.370 nan 0.000 0.528 187 L N -0.780 120.449 121.223 0.010 0.000 2.993 187 L HA 0.130 4.471 4.340 0.001 0.000 0.264 187 L C 1.890 178.882 176.870 0.202 0.000 1.154 187 L CA 0.078 54.945 54.840 0.044 0.000 0.972 187 L CB 0.771 42.785 42.059 -0.074 0.000 1.373 187 L HN -0.149 nan 8.230 nan 0.000 0.564 188 V N 0.114 120.132 119.914 0.174 0.000 2.515 188 V HA -0.164 3.956 4.120 0.001 0.000 0.250 188 V C 0.899 177.105 176.094 0.186 0.000 1.058 188 V CA 1.816 64.222 62.300 0.177 0.000 1.064 188 V CB -0.077 31.852 31.823 0.177 0.000 0.675 188 V HN 0.352 nan 8.190 nan 0.000 0.461 189 D N 0.100 120.627 120.400 0.211 0.000 2.690 189 D HA 0.226 4.867 4.640 0.001 0.000 0.236 189 D C 0.036 176.269 176.300 -0.112 0.000 1.218 189 D CA 0.215 54.252 54.000 0.061 0.000 0.829 189 D CB -0.322 40.478 40.800 0.001 0.000 1.009 189 D HN 0.616 nan 8.370 nan 0.000 0.482 190 H N -0.219 118.933 119.070 0.135 0.000 2.980 190 H HA 0.235 4.792 4.556 0.001 0.000 0.367 190 H C -0.238 175.186 175.328 0.159 0.000 1.206 190 H CA -0.601 55.550 56.048 0.173 0.000 1.126 190 H CB 2.004 31.953 29.762 0.311 0.000 1.838 190 H HN -0.068 nan 8.280 nan 0.000 0.552 191 E N 2.304 122.665 120.200 0.268 0.000 2.115 191 E HA 0.192 4.543 4.350 0.001 0.000 0.282 191 E C -0.295 176.438 176.600 0.222 0.000 0.987 191 E CA -0.681 55.834 56.400 0.192 0.000 0.797 191 E CB 1.700 31.476 29.700 0.127 0.000 1.086 191 E HN 0.169 nan 8.360 nan 0.000 0.397 192 L N 1.713 123.046 121.223 0.184 0.000 2.387 192 L HA 0.304 4.644 4.340 0.001 0.000 0.266 192 L C 0.608 177.552 176.870 0.123 0.000 1.059 192 L CA -0.481 54.458 54.840 0.165 0.000 0.801 192 L CB 0.827 42.957 42.059 0.117 0.000 1.223 192 L HN 0.568 nan 8.230 nan 0.000 0.456 193 E N 0.244 120.512 120.200 0.113 0.000 2.289 193 E HA 0.443 4.793 4.350 0.001 0.000 0.278 193 E C 0.557 177.199 176.600 0.071 0.000 1.032 193 E CA 0.325 56.777 56.400 0.087 0.000 0.854 193 E CB 0.708 30.459 29.700 0.085 0.000 1.046 193 E HN 0.736 nan 8.360 nan 0.000 0.409 194 G N 4.044 112.881 108.800 0.062 0.000 2.578 194 G HA2 -0.329 3.631 3.960 0.001 0.000 0.275 194 G HA3 -0.329 3.631 3.960 0.001 0.000 0.275 194 G C -0.637 174.295 174.900 0.054 0.000 1.271 194 G CA 0.189 45.320 45.100 0.052 0.000 0.941 194 G HN 0.636 nan 8.290 nan 0.000 0.564 195 K N -0.765 119.660 120.400 0.042 0.000 2.123 195 K HA 0.622 4.942 4.320 0.001 0.000 0.259 195 K C -0.538 176.058 176.600 -0.007 0.000 0.960 195 K CA -0.721 55.590 56.287 0.039 0.000 0.872 195 K CB 2.305 34.839 32.500 0.057 0.000 1.079 195 K HN 0.389 nan 8.250 nan 0.000 0.440 196 V N 4.569 124.469 119.914 -0.023 0.000 2.409 196 V HA 0.387 4.507 4.120 0.001 0.000 0.291 196 V C -0.435 175.525 176.094 -0.223 0.000 1.020 196 V CA -0.801 61.412 62.300 -0.146 0.000 0.848 196 V CB 1.188 32.942 31.823 -0.115 0.000 0.990 196 V HN 0.605 nan 8.190 nan 0.000 0.430 197 I N 5.174 125.537 120.570 -0.346 0.000 2.354 197 I HA 0.477 4.647 4.170 0.001 0.000 0.292 197 I C -0.823 175.017 176.117 -0.463 0.000 0.989 197 I CA -0.121 60.997 61.300 -0.303 0.000 1.188 197 I CB 1.260 39.077 38.000 -0.306 0.000 1.342 197 I HN 0.398 nan 8.210 nan 0.000 0.457 198 F N 5.137 125.031 119.950 -0.093 0.000 2.426 198 F HA 0.707 5.234 4.527 0.001 0.000 0.348 198 F C 0.358 175.978 175.800 -0.301 0.000 1.124 198 F CA -0.528 57.361 58.000 -0.186 0.000 1.008 198 F CB 1.654 40.540 39.000 -0.191 0.000 1.139 198 F HN 0.434 nan 8.300 nan 0.000 0.452 199 A N 3.999 126.667 122.820 -0.253 0.000 2.356 199 A HA 0.781 5.101 4.320 0.001 0.000 0.310 199 A C -1.515 175.856 177.584 -0.356 0.000 1.075 199 A CA -0.530 51.379 52.037 -0.214 0.000 0.746 199 A CB 0.483 19.411 19.000 -0.119 0.000 1.221 199 A HN 0.577 nan 8.150 nan 0.000 0.443 200 F N 2.339 122.316 119.950 0.044 0.000 2.334 200 F HA 0.394 4.921 4.527 0.001 0.000 0.367 200 F C 1.278 177.106 175.800 0.047 0.000 1.115 200 F CA -0.225 57.789 58.000 0.023 0.000 1.116 200 F CB 1.445 40.437 39.000 -0.013 0.000 1.230 200 F HN 0.588 nan 8.300 nan 0.000 0.484 201 T N 0.110 114.778 114.554 0.190 0.000 2.874 201 T HA 0.691 5.041 4.350 0.001 0.000 0.281 201 T C 0.058 174.848 174.700 0.150 0.000 0.994 201 T CA -0.830 61.368 62.100 0.163 0.000 1.015 201 T CB 1.631 70.597 68.868 0.163 0.000 1.028 201 T HN 0.399 nan 8.240 nan 0.000 0.523 202 V N -0.666 119.306 119.914 0.096 0.000 2.975 202 V HA 0.531 4.651 4.120 0.001 0.000 0.318 202 V C 0.335 176.453 176.094 0.040 0.000 1.077 202 V CA -1.209 61.124 62.300 0.056 0.000 1.000 202 V CB 0.806 32.627 31.823 -0.004 0.000 1.066 202 V HN 1.030 nan 8.190 nan 0.000 0.452 203 Q N -0.784 119.024 119.800 0.013 0.000 2.494 203 Q HA -0.243 4.097 4.340 0.001 0.000 0.266 203 Q C 1.292 177.272 176.000 -0.034 0.000 1.053 203 Q CA 1.114 56.910 55.803 -0.011 0.000 1.029 203 Q CB -0.954 27.780 28.738 -0.006 0.000 1.423 203 Q HN 0.972 nan 8.270 nan 0.000 0.516 204 E N 1.214 121.361 120.200 -0.088 0.000 2.118 204 E HA -0.210 4.140 4.350 0.001 0.000 0.195 204 E C 1.131 177.612 176.600 -0.199 0.000 0.992 204 E CA 1.288 57.570 56.400 -0.196 0.000 0.804 204 E CB 0.233 29.627 29.700 -0.509 0.000 0.741 204 E HN 0.448 nan 8.360 nan 0.000 0.458 205 E N 0.106 120.189 120.200 -0.194 0.000 2.482 205 E HA -0.048 4.303 4.350 0.001 0.000 0.196 205 E C 1.238 177.819 176.600 -0.032 0.000 1.047 205 E CA 0.537 56.881 56.400 -0.094 0.000 0.869 205 E CB 0.534 30.196 29.700 -0.063 0.000 0.836 205 E HN 0.211 nan 8.360 nan 0.000 0.520 206 V N -3.208 116.686 119.914 -0.033 0.000 2.843 206 V HA 0.649 4.770 4.120 0.001 0.000 0.366 206 V C 0.685 176.778 176.094 -0.002 0.000 1.283 206 V CA -0.053 62.239 62.300 -0.012 0.000 1.303 206 V CB 0.110 31.926 31.823 -0.012 0.000 1.418 206 V HN 0.119 nan 8.190 nan 0.000 0.598 207 G N 1.303 110.103 108.800 0.001 0.000 2.141 207 G HA2 -0.172 3.789 3.960 0.001 0.000 0.195 207 G HA3 -0.172 3.789 3.960 0.001 0.000 0.195 207 G C 0.243 175.157 174.900 0.022 0.000 1.012 207 G CA -0.221 44.886 45.100 0.013 0.000 0.696 207 G HN 1.369 nan 8.290 nan 0.000 0.508 208 L N -2.466 118.768 121.223 0.017 0.000 3.865 208 L HA -0.264 4.077 4.340 0.001 0.000 0.408 208 L C 2.107 179.016 176.870 0.065 0.000 1.209 208 L CA 1.171 56.037 54.840 0.044 0.000 0.940 208 L CB -1.530 40.569 42.059 0.066 0.000 1.971 208 L HN 0.263 nan 8.230 nan 0.000 0.899 209 K N 1.074 121.505 120.400 0.053 0.000 2.057 209 K HA -0.031 4.289 4.320 0.001 0.000 0.207 209 K C 2.070 178.740 176.600 0.118 0.000 1.049 209 K CA 1.635 57.966 56.287 0.074 0.000 0.931 209 K CB -0.617 31.912 32.500 0.048 0.000 0.714 209 K HN 0.544 nan 8.250 nan 0.000 0.440 210 G N 0.825 109.683 108.800 0.097 0.000 2.446 210 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 210 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 210 G C 1.692 176.722 174.900 0.218 0.000 1.168 210 G CA 1.356 46.532 45.100 0.128 0.000 0.771 210 G HN 0.396 nan 8.290 nan 0.000 0.551 211 A N 0.676 123.615 122.820 0.199 0.000 1.930 211 A HA 0.040 4.361 4.320 0.001 0.000 0.217 211 A C 2.292 179.984 177.584 0.180 0.000 1.175 211 A CA 1.944 54.141 52.037 0.267 0.000 0.627 211 A CB -0.340 18.829 19.000 0.283 0.000 0.815 211 A HN 0.378 nan 8.150 nan 0.000 0.443 212 K N -1.535 118.933 120.400 0.113 0.000 2.103 212 K HA -0.135 4.185 4.320 0.001 0.000 0.207 212 K C 1.686 178.336 176.600 0.083 0.000 1.048 212 K CA 1.629 57.935 56.287 0.033 0.000 0.930 212 K CB -0.320 32.206 32.500 0.043 0.000 0.716 212 K HN 0.539 nan 8.250 nan 0.000 0.444 213 F N 0.894 120.880 119.950 0.060 0.000 2.146 213 F HA -0.159 4.368 4.527 0.001 0.000 0.298 213 F C 1.882 177.811 175.800 0.214 0.000 1.096 213 F CA 0.800 58.869 58.000 0.115 0.000 1.275 213 F CB -0.040 39.017 39.000 0.096 0.000 1.008 213 F HN -0.098 nan 8.300 nan 0.000 0.480 214 L N 0.638 122.135 121.223 0.457 0.000 2.083 214 L HA -0.062 4.279 4.340 0.001 0.000 0.209 214 L C 2.443 179.567 176.870 0.422 0.000 1.083 214 L CA 1.869 57.019 54.840 0.515 0.000 0.752 214 L CB -1.214 41.151 42.059 0.511 0.000 0.899 214 L HN 0.169 nan 8.230 nan 0.000 0.433 215 A N -1.103 121.730 122.820 0.023 0.000 2.121 215 A HA -0.135 4.185 4.320 0.001 0.000 0.218 215 A C 1.802 179.303 177.584 -0.139 0.000 1.154 215 A CA 1.375 53.175 52.037 -0.395 0.000 0.679 215 A CB -0.593 17.856 19.000 -0.918 0.000 0.795 215 A HN 0.566 nan 8.150 nan 0.000 0.458 216 N N -1.167 117.472 118.700 -0.102 0.000 2.336 216 N HA 0.030 4.770 4.740 0.001 0.000 0.189 216 N C 0.281 175.561 175.510 -0.383 0.000 1.113 216 N CA 0.597 53.498 53.050 -0.248 0.000 0.858 216 N CB 0.035 38.302 38.487 -0.366 0.000 0.970 216 N HN 0.700 nan 8.380 nan 0.000 0.471 217 H N -2.071 116.946 119.070 -0.089 0.000 3.170 217 H HA 0.277 4.833 4.556 0.001 0.000 0.264 217 H C -0.754 174.310 175.328 -0.440 0.000 1.113 217 H CA 0.064 55.977 56.048 -0.225 0.000 1.194 217 H CB 0.560 30.211 29.762 -0.186 0.000 1.553 217 H HN 0.022 nan 8.280 nan 0.000 0.538 218 Y N -0.524 119.922 120.300 0.244 0.000 2.504 218 Y HA 0.281 4.831 4.550 0.001 0.000 0.344 218 Y C -1.345 174.770 175.900 0.359 0.000 1.023 218 Y CA -1.386 56.877 58.100 0.271 0.000 1.020 218 Y CB 1.652 40.275 38.460 0.271 0.000 1.282 218 Y HN -0.003 nan 8.280 nan 0.000 0.454 219 Y N 5.304 125.761 120.300 0.260 0.000 2.584 219 Y HA 0.475 5.025 4.550 0.001 0.000 0.358 219 Y C -2.918 173.048 175.900 0.109 0.000 1.028 219 Y CA -3.052 55.151 58.100 0.172 0.000 1.148 219 Y CB 0.737 39.235 38.460 0.064 0.000 1.126 219 Y HN 0.304 nan 8.280 nan 0.000 0.658 220 P HA 0.081 nan 4.420 nan 0.000 0.274 220 P C 0.361 177.405 177.300 -0.427 0.000 1.231 220 P CA -0.018 62.944 63.100 -0.229 0.000 0.790 220 P CB 1.783 33.341 31.700 -0.236 0.000 0.951 221 Q N 1.548 121.083 119.800 -0.442 0.000 2.079 221 Q HA -0.123 4.217 4.340 0.001 0.000 0.200 221 Q C -0.354 175.223 176.000 -0.704 0.000 0.974 221 Q CA 1.458 56.879 55.803 -0.637 0.000 0.840 221 Q CB -0.094 28.200 28.738 -0.741 0.000 0.898 221 Q HN 0.497 nan 8.270 nan 0.000 0.430 222 Y N -0.866 119.273 120.300 -0.268 0.000 2.409 222 Y HA 0.650 5.200 4.550 0.001 0.000 0.343 222 Y C -0.570 175.035 175.900 -0.492 0.000 0.973 222 Y CA -1.030 56.851 58.100 -0.365 0.000 1.064 222 Y CB 2.000 40.291 38.460 -0.281 0.000 1.207 222 Y HN 0.032 nan 8.280 nan 0.000 0.452 223 A N 3.944 126.485 122.820 -0.465 0.000 2.311 223 A HA 0.793 5.114 4.320 0.001 0.000 0.306 223 A C -1.640 175.562 177.584 -0.636 0.000 1.189 223 A CA -0.535 51.161 52.037 -0.569 0.000 0.791 223 A CB 0.138 18.779 19.000 -0.598 0.000 1.172 223 A HN 0.628 nan 8.150 nan 0.000 0.481 224 F N 1.764 121.483 119.950 -0.384 0.000 2.458 224 F HA 0.614 5.142 4.527 0.001 0.000 0.336 224 F C 0.718 176.445 175.800 -0.120 0.000 1.114 224 F CA -0.283 57.575 58.000 -0.237 0.000 0.987 224 F CB 2.279 41.115 39.000 -0.273 0.000 1.130 224 F HN 0.681 nan 8.300 nan 0.000 0.458 225 A N 4.804 127.692 122.820 0.112 0.000 2.290 225 A HA 0.714 5.035 4.320 0.001 0.000 0.310 225 A C -0.749 176.923 177.584 0.147 0.000 1.202 225 A CA -0.552 51.552 52.037 0.112 0.000 0.837 225 A CB 0.297 19.352 19.000 0.093 0.000 1.139 225 A HN 0.560 nan 8.150 nan 0.000 0.509 226 I N 3.086 123.718 120.570 0.103 0.000 2.328 226 I HA 0.455 4.625 4.170 0.001 0.000 0.287 226 I C -0.418 175.680 176.117 -0.031 0.000 1.012 226 I CA 0.119 61.446 61.300 0.046 0.000 1.195 226 I CB 0.483 38.450 38.000 -0.055 0.000 1.350 226 I HN 0.678 nan 8.210 nan 0.000 0.464 227 D N 3.124 123.599 120.400 0.125 0.000 2.639 227 D HA 0.347 4.987 4.640 0.001 0.000 0.271 227 D C -0.567 176.003 176.300 0.451 0.000 1.254 227 D CA -0.170 53.941 54.000 0.184 0.000 0.810 227 D CB 1.884 42.815 40.800 0.218 0.000 1.351 227 D HN 0.410 nan 8.370 nan 0.000 0.427 228 S N -0.028 115.962 115.700 0.482 0.000 2.576 228 S HA 0.365 4.836 4.470 0.001 0.000 0.272 228 S C 0.000 174.797 174.600 0.328 0.000 1.352 228 S CA -0.498 57.957 58.200 0.426 0.000 1.021 228 S CB 0.409 63.812 63.200 0.338 0.000 0.887 228 S HN 0.396 nan 8.310 nan 0.000 0.542 229 F N 0.974 120.982 119.950 0.096 0.000 2.577 229 F HA 0.579 5.106 4.527 0.000 0.000 0.344 229 F C 0.072 175.887 175.800 0.024 0.000 1.145 229 F CA -0.914 57.122 58.000 0.061 0.000 0.996 229 F CB 0.478 39.506 39.000 0.048 0.000 1.248 229 F HN 0.886 nan 8.300 nan 0.000 0.447 230 A N 5.056 127.705 122.820 -0.286 0.000 2.520 230 A HA 0.433 4.754 4.320 0.001 0.000 0.245 230 A C -0.473 176.984 177.584 -0.212 0.000 1.072 230 A CA 0.123 52.036 52.037 -0.205 0.000 0.761 230 A CB -0.099 18.769 19.000 -0.220 0.000 1.004 230 A HN 0.958 nan 8.150 nan 0.000 0.499 231 C N 2.151 121.427 119.300 -0.041 0.000 3.170 231 C HA 0.707 5.168 4.460 0.001 0.000 0.319 231 C C -0.737 174.217 174.990 -0.061 0.000 1.260 231 C CA -0.527 58.515 59.018 0.040 0.000 1.374 231 C CB 0.494 28.341 27.740 0.179 0.000 1.739 231 C HN 1.026 nan 8.230 nan 0.000 0.479 232 C N 2.921 122.193 119.300 -0.047 0.000 2.712 232 C HA 0.985 5.446 4.460 0.001 0.000 0.308 232 C C 0.062 175.056 174.990 0.007 0.000 1.201 232 C CA -0.240 58.787 59.018 0.014 0.000 1.554 232 C CB 1.052 28.803 27.740 0.019 0.000 2.117 232 C HN 1.149 nan 8.230 nan 0.000 0.480 233 S N 1.068 116.781 115.700 0.022 0.000 2.752 233 S HA 0.609 5.080 4.470 0.001 0.000 0.284 233 S C -2.781 171.835 174.600 0.027 0.000 1.189 233 S CA -0.783 57.427 58.200 0.017 0.000 0.835 233 S CB 0.798 64.000 63.200 0.003 0.000 1.192 233 S HN 0.313 nan 8.310 nan 0.000 0.506 234 P HA 0.012 nan 4.420 nan 0.000 0.219 234 P C 1.573 178.890 177.300 0.029 0.000 1.146 234 P CA 0.550 63.664 63.100 0.024 0.000 0.808 234 P CB -0.049 31.662 31.700 0.018 0.000 0.779 235 L N -0.091 121.146 121.223 0.023 0.000 2.141 235 L HA -0.075 4.265 4.340 0.001 0.000 0.209 235 L C 1.696 178.600 176.870 0.055 0.000 1.094 235 L CA 2.138 56.993 54.840 0.025 0.000 0.763 235 L CB -1.391 40.668 42.059 -0.000 0.000 0.908 235 L HN 0.033 nan 8.230 nan 0.000 0.437 236 T N -3.482 111.118 114.554 0.076 0.000 3.144 236 T HA 0.478 4.828 4.350 0.001 0.000 0.249 236 T C 1.238 176.030 174.700 0.153 0.000 1.089 236 T CA 0.179 62.381 62.100 0.170 0.000 0.989 236 T CB -0.574 68.433 68.868 0.232 0.000 0.992 236 T HN 0.623 nan 8.240 nan 0.000 0.540 237 G N 2.417 111.272 108.800 0.092 0.000 2.591 237 G HA2 -0.309 3.652 3.960 0.001 0.000 0.298 237 G HA3 -0.309 3.652 3.960 0.001 0.000 0.298 237 G C 0.111 175.047 174.900 0.060 0.000 1.195 237 G CA 0.407 45.548 45.100 0.068 0.000 0.989 237 G HN 0.473 nan 8.290 nan 0.000 0.551 238 D N 0.618 121.048 120.400 0.050 0.000 2.368 238 D HA 0.325 4.965 4.640 0.001 0.000 0.218 238 D C 0.996 177.312 176.300 0.027 0.000 1.112 238 D CA 0.086 54.108 54.000 0.036 0.000 0.834 238 D CB 0.452 41.269 40.800 0.028 0.000 0.953 238 D HN 0.358 nan 8.370 nan 0.000 0.505 239 V N 1.873 121.808 119.914 0.036 0.000 2.599 239 V HA 0.023 4.144 4.120 0.001 0.000 0.300 239 V C 0.551 176.655 176.094 0.016 0.000 1.034 239 V CA 0.415 62.711 62.300 -0.007 0.000 1.115 239 V CB 0.556 32.361 31.823 -0.030 0.000 0.934 239 V HN -0.035 nan 8.190 nan 0.000 0.485 240 K N 4.211 124.600 120.400 -0.019 0.000 2.527 240 K HA 0.511 4.831 4.320 0.001 0.000 0.260 240 K C -0.989 175.599 176.600 -0.019 0.000 0.937 240 K CA -0.791 55.495 56.287 -0.001 0.000 0.826 240 K CB 2.314 34.816 32.500 0.003 0.000 1.359 240 K HN 0.394 nan 8.250 nan 0.000 0.434 241 L N 1.153 122.392 121.223 0.027 0.000 2.453 241 L HA 0.153 4.494 4.340 0.001 0.000 0.272 241 L C 1.405 178.258 176.870 -0.029 0.000 1.182 241 L CA 1.113 55.988 54.840 0.059 0.000 0.858 241 L CB -0.186 42.019 42.059 0.243 0.000 1.120 241 L HN 1.080 nan 8.230 nan 0.000 0.474 242 G N 2.562 111.173 108.800 -0.315 0.000 2.258 242 G HA2 -0.257 3.703 3.960 0.001 0.000 0.233 242 G HA3 -0.257 3.703 3.960 0.001 0.000 0.233 242 G C 0.910 175.559 174.900 -0.418 0.000 1.006 242 G CA -0.096 44.535 45.100 -0.781 0.000 0.620 242 G HN 0.625 nan 8.290 nan 0.000 0.511 243 K N 1.243 121.503 120.400 -0.233 0.000 2.437 243 K HA 0.456 4.777 4.320 0.001 0.000 0.198 243 K C 1.125 177.623 176.600 -0.169 0.000 1.024 243 K CA 0.630 56.816 56.287 -0.168 0.000 1.148 243 K CB 0.399 32.836 32.500 -0.106 0.000 0.860 243 K HN 1.445 nan 8.250 nan 0.000 0.515 244 G N 1.937 110.619 108.800 -0.196 0.000 2.541 244 G HA2 -0.145 3.815 3.960 0.001 0.000 0.686 244 G HA3 -0.145 3.815 3.960 0.001 0.000 0.686 244 G C -3.129 171.675 174.900 -0.160 0.000 1.286 244 G CA -1.336 43.660 45.100 -0.175 0.000 0.894 244 G HN -0.161 nan 8.290 nan 0.000 0.575 245 P HA 0.384 nan 4.420 nan 0.000 0.267 245 P C -0.017 177.202 177.300 -0.135 0.000 1.200 245 P CA -0.233 62.794 63.100 -0.121 0.000 0.772 245 P CB 0.825 32.466 31.700 -0.097 0.000 0.855 246 V N 3.933 123.757 119.914 -0.150 0.000 2.555 246 V HA 0.337 4.458 4.120 0.001 0.000 0.302 246 V C 0.462 176.492 176.094 -0.106 0.000 1.038 246 V CA -0.677 61.489 62.300 -0.224 0.000 0.887 246 V CB 1.581 33.052 31.823 -0.586 0.000 0.991 246 V HN 0.380 nan 8.190 nan 0.000 0.434 247 I N 4.572 125.127 120.570 -0.026 0.000 2.363 247 I HA 0.284 4.454 4.170 0.001 0.000 0.292 247 I C 0.885 177.035 176.117 0.056 0.000 1.075 247 I CA 0.018 61.352 61.300 0.058 0.000 1.333 247 I CB 0.364 38.453 38.000 0.149 0.000 1.415 247 I HN 0.547 nan 8.210 nan 0.000 0.502 248 R N 6.266 126.830 120.500 0.107 0.000 2.429 248 R HA 0.298 4.638 4.340 0.001 0.000 0.302 248 R C 0.689 177.112 176.300 0.204 0.000 1.268 248 R CA -0.025 56.231 56.100 0.260 0.000 1.090 248 R CB 0.654 31.140 30.300 0.310 0.000 1.102 248 R HN 0.838 nan 8.270 nan 0.000 0.522 249 A N 4.094 127.068 122.820 0.256 0.000 1.984 249 A HA 0.138 4.459 4.320 0.001 0.000 0.214 249 A C 0.281 178.096 177.584 0.385 0.000 1.173 249 A CA 0.528 52.723 52.037 0.263 0.000 0.673 249 A CB 0.717 19.807 19.000 0.150 0.000 0.830 249 A HN 0.398 nan 8.150 nan 0.000 0.453 250 V N 1.297 121.404 119.914 0.322 0.000 2.733 250 V HA 0.474 4.594 4.120 0.001 0.000 0.306 250 V C -1.310 174.909 176.094 0.208 0.000 1.084 250 V CA -0.498 61.930 62.300 0.213 0.000 0.905 250 V CB 2.043 33.928 31.823 0.103 0.000 1.010 250 V HN 0.647 nan 8.190 nan 0.000 0.424 251 D N 2.013 122.502 120.400 0.148 0.000 2.898 251 D HA 0.299 4.939 4.640 0.001 0.000 0.266 251 D C 0.352 176.661 176.300 0.015 0.000 1.173 251 D CA -0.600 53.456 54.000 0.094 0.000 1.078 251 D CB 0.679 41.574 40.800 0.158 0.000 1.326 251 D HN 0.232 nan 8.370 nan 0.000 0.622 252 N N -1.189 117.515 118.700 0.007 0.000 2.416 252 N HA -0.007 4.734 4.740 0.001 0.000 0.177 252 N C 1.293 176.788 175.510 -0.026 0.000 1.036 252 N CA 0.880 53.922 53.050 -0.012 0.000 0.901 252 N CB 0.168 38.651 38.487 -0.008 0.000 0.976 252 N HN 0.402 nan 8.380 nan 0.000 0.444 253 S N -0.611 115.074 115.700 -0.024 0.000 2.501 253 S HA 0.444 4.915 4.470 0.001 0.000 0.220 253 S C 0.495 175.004 174.600 -0.152 0.000 0.997 253 S CA -0.035 58.138 58.200 -0.046 0.000 0.919 253 S CB 0.425 63.636 63.200 0.018 0.000 0.778 253 S HN 0.197 nan 8.310 nan 0.000 0.523 254 A N 0.212 122.862 122.820 -0.284 0.000 2.590 254 A HA 0.614 4.935 4.320 0.001 0.000 0.294 254 A C -1.413 175.883 177.584 -0.481 0.000 1.046 254 A CA -0.886 50.873 52.037 -0.463 0.000 0.684 254 A CB 0.376 18.932 19.000 -0.741 0.000 1.279 254 A HN 0.320 nan 8.150 nan 0.000 0.415 255 I N 2.804 123.192 120.570 -0.304 0.000 2.281 255 I HA 0.253 4.423 4.170 0.001 0.000 0.293 255 I C -0.389 175.619 176.117 -0.182 0.000 1.085 255 I CA -0.136 61.059 61.300 -0.175 0.000 1.257 255 I CB -0.038 37.919 38.000 -0.072 0.000 1.430 255 I HN 0.637 nan 8.210 nan 0.000 0.489 256 Y N 3.411 123.726 120.300 0.025 0.000 2.279 256 Y HA 0.022 4.572 4.550 0.001 0.000 0.350 256 Y C 1.404 177.308 175.900 0.007 0.000 1.288 256 Y CA 0.098 58.209 58.100 0.017 0.000 1.547 256 Y CB 0.404 38.881 38.460 0.028 0.000 1.381 256 Y HN 0.414 nan 8.280 nan 0.000 0.630 257 S N 0.763 116.575 115.700 0.187 0.000 2.481 257 S HA 0.073 4.544 4.470 0.001 0.000 0.282 257 S C 1.078 175.727 174.600 0.082 0.000 1.243 257 S CA -0.408 57.848 58.200 0.093 0.000 1.078 257 S CB 0.093 63.331 63.200 0.063 0.000 0.916 257 S HN 0.624 nan 8.310 nan 0.000 0.495 258 R N 2.565 123.099 120.500 0.057 0.000 2.075 258 R HA -0.078 4.263 4.340 0.001 0.000 0.232 258 R C 1.764 178.083 176.300 0.032 0.000 1.126 258 R CA 1.790 57.913 56.100 0.037 0.000 0.963 258 R CB -0.224 30.085 30.300 0.015 0.000 0.858 258 R HN 0.754 nan 8.270 nan 0.000 0.435 259 D N 0.858 121.281 120.400 0.039 0.000 2.144 259 D HA -0.172 4.468 4.640 0.001 0.000 0.200 259 D C 1.836 178.173 176.300 0.062 0.000 0.978 259 D CA 0.693 54.721 54.000 0.046 0.000 0.833 259 D CB -0.437 40.394 40.800 0.052 0.000 0.961 259 D HN 0.106 nan 8.370 nan 0.000 0.470 260 L N 0.961 122.225 121.223 0.069 0.000 2.083 260 L HA 0.024 4.365 4.340 0.001 0.000 0.209 260 L C 2.358 179.274 176.870 0.077 0.000 1.083 260 L CA 1.774 56.647 54.840 0.054 0.000 0.752 260 L CB -1.050 41.021 42.059 0.019 0.000 0.899 260 L HN 0.110 nan 8.230 nan 0.000 0.433 261 A N -0.691 122.178 122.820 0.082 0.000 1.877 261 A HA -0.194 4.126 4.320 0.001 0.000 0.216 261 A C 2.379 180.039 177.584 0.128 0.000 1.186 261 A CA 1.414 53.516 52.037 0.108 0.000 0.620 261 A CB -0.538 18.505 19.000 0.072 0.000 0.822 261 A HN 0.382 nan 8.150 nan 0.000 0.443 262 R N 0.184 120.726 120.500 0.071 0.000 2.096 262 R HA -0.144 4.196 4.340 0.001 0.000 0.240 262 R C 2.083 178.470 176.300 0.144 0.000 1.139 262 R CA 1.911 58.060 56.100 0.081 0.000 0.952 262 R CB -0.619 29.700 30.300 0.031 0.000 0.854 262 R HN 0.645 nan 8.270 nan 0.000 0.436 263 K N -0.102 120.355 120.400 0.095 0.000 2.032 263 K HA -0.098 4.223 4.320 0.001 0.000 0.209 263 K C 2.147 178.795 176.600 0.080 0.000 1.048 263 K CA 1.515 57.842 56.287 0.067 0.000 0.927 263 K CB -0.258 32.243 32.500 0.001 0.000 0.712 263 K HN -0.019 nan 8.250 nan 0.000 0.441 264 V N 0.972 120.950 119.914 0.107 0.000 2.295 264 V HA -0.253 3.867 4.120 0.001 0.000 0.246 264 V C 2.019 178.186 176.094 0.121 0.000 1.049 264 V CA 1.517 63.872 62.300 0.092 0.000 1.024 264 V CB -0.592 31.312 31.823 0.134 0.000 0.648 264 V HN 0.535 nan 8.190 nan 0.000 0.447 265 W N 0.610 121.904 121.300 -0.010 0.000 2.318 265 W HA -0.297 4.364 4.660 0.001 0.000 0.313 265 W C 2.864 179.371 176.519 -0.019 0.000 1.221 265 W CA 2.496 59.832 57.345 -0.016 0.000 1.266 265 W CB -0.383 29.072 29.460 -0.008 0.000 1.150 265 W HN 0.387 nan 8.180 nan 0.000 0.496 266 S N 0.330 116.155 115.700 0.208 0.000 2.368 266 S HA -0.176 4.294 4.470 0.001 0.000 0.224 266 S C 1.826 176.428 174.600 0.004 0.000 1.029 266 S CA 1.560 59.820 58.200 0.101 0.000 0.988 266 S CB -0.501 62.769 63.200 0.118 0.000 0.838 266 S HN 0.266 nan 8.310 nan 0.000 0.462 267 I N 1.488 122.058 120.570 -0.001 0.000 2.493 267 I HA -0.091 4.079 4.170 0.001 0.000 0.254 267 I C 2.638 178.713 176.117 -0.070 0.000 1.160 267 I CA 0.861 62.145 61.300 -0.028 0.000 1.445 267 I CB -0.380 37.606 38.000 -0.024 0.000 1.086 267 I HN 0.380 nan 8.210 nan 0.000 0.433 268 A N 0.586 123.336 122.820 -0.117 0.000 1.854 268 A HA -0.176 4.144 4.320 0.001 0.000 0.214 268 A C 2.234 179.696 177.584 -0.205 0.000 1.192 268 A CA 1.347 53.274 52.037 -0.182 0.000 0.611 268 A CB -0.500 18.338 19.000 -0.269 0.000 0.832 268 A HN 0.361 nan 8.150 nan 0.000 0.442 269 E N -0.342 119.707 120.200 -0.251 0.000 2.058 269 E HA -0.235 4.116 4.350 0.001 0.000 0.194 269 E C 2.054 178.585 176.600 -0.116 0.000 0.997 269 E CA 1.382 57.657 56.400 -0.208 0.000 0.801 269 E CB -0.188 29.394 29.700 -0.198 0.000 0.746 269 E HN 0.591 nan 8.360 nan 0.000 0.450 270 K N 0.657 121.008 120.400 -0.081 0.000 2.173 270 K HA -0.163 4.158 4.320 0.001 0.000 0.207 270 K C 1.267 177.835 176.600 -0.055 0.000 1.046 270 K CA 1.218 57.475 56.287 -0.050 0.000 0.929 270 K CB 0.038 32.520 32.500 -0.030 0.000 0.720 270 K HN 0.072 nan 8.250 nan 0.000 0.453 271 N N -0.733 117.924 118.700 -0.071 0.000 2.235 271 N HA 0.032 4.772 4.740 0.001 0.000 0.209 271 N C 0.165 175.628 175.510 -0.077 0.000 1.122 271 N CA 0.692 53.703 53.050 -0.064 0.000 0.845 271 N CB 1.215 39.669 38.487 -0.056 0.000 1.004 271 N HN 0.361 nan 8.380 nan 0.000 0.499 272 G N 1.804 110.549 108.800 -0.092 0.000 2.225 272 G HA2 -0.271 3.689 3.960 0.001 0.000 0.267 272 G HA3 -0.271 3.689 3.960 0.001 0.000 0.267 272 G C 0.035 174.866 174.900 -0.114 0.000 1.024 272 G CA -0.017 45.025 45.100 -0.096 0.000 0.784 272 G HN 0.351 nan 8.290 nan 0.000 0.507 273 I N 0.708 121.194 120.570 -0.140 0.000 2.312 273 I HA 0.222 4.393 4.170 0.001 0.000 0.291 273 I C 0.900 176.894 176.117 -0.204 0.000 1.031 273 I CA -0.572 60.636 61.300 -0.152 0.000 1.293 273 I CB 1.110 39.023 38.000 -0.145 0.000 1.403 273 I HN 0.205 nan 8.210 nan 0.000 0.484 274 E N 6.595 126.686 120.200 -0.182 0.000 2.442 274 E HA 0.295 4.646 4.350 0.001 0.000 0.262 274 E C -0.860 175.598 176.600 -0.236 0.000 1.004 274 E CA 0.345 56.623 56.400 -0.204 0.000 0.928 274 E CB 1.075 30.680 29.700 -0.159 0.000 0.937 274 E HN 0.484 nan 8.360 nan 0.000 0.446 275 I N 2.007 122.402 120.570 -0.292 0.000 2.908 275 I HA 0.182 4.352 4.170 0.001 0.000 0.300 275 I C -1.519 174.472 176.117 -0.210 0.000 1.385 275 I CA -0.469 60.654 61.300 -0.294 0.000 1.004 275 I CB 1.799 39.540 38.000 -0.431 0.000 1.309 275 I HN 0.617 nan 8.210 nan 0.000 0.449 276 Q N 5.147 124.907 119.800 -0.067 0.000 2.528 276 Q HA 0.698 5.038 4.340 0.001 0.000 0.289 276 Q C -1.455 174.636 176.000 0.152 0.000 1.091 276 Q CA -0.823 55.015 55.803 0.059 0.000 0.797 276 Q CB 3.578 32.268 28.738 -0.079 0.000 1.466 276 Q HN 0.599 nan 8.270 nan 0.000 0.436 277 I N -0.613 120.039 120.570 0.137 0.000 2.802 277 I HA 0.814 4.984 4.170 0.001 0.000 0.298 277 I C -1.164 174.953 176.117 -0.001 0.000 1.176 277 I CA -0.295 61.046 61.300 0.067 0.000 1.025 277 I CB 2.117 40.163 38.000 0.077 0.000 1.243 277 I HN 0.755 nan 8.210 nan 0.000 0.424 278 G N 4.784 113.606 108.800 0.037 0.000 2.489 278 G HA2 0.512 4.472 3.960 0.001 0.000 0.305 278 G HA3 0.512 4.472 3.960 0.001 0.000 0.305 278 G C -2.127 172.979 174.900 0.343 0.000 1.311 278 G CA -0.509 44.691 45.100 0.167 0.000 0.813 278 G HN 0.481 nan 8.290 nan 0.000 0.480 279 V N -0.122 119.995 119.914 0.338 0.000 2.581 279 V HA 0.861 4.981 4.120 0.001 0.000 0.303 279 V C 0.375 176.540 176.094 0.118 0.000 1.041 279 V CA -0.097 62.340 62.300 0.230 0.000 0.907 279 V CB 1.515 33.409 31.823 0.119 0.000 0.994 279 V HN 1.098 nan 8.190 nan 0.000 0.442 280 T N 2.062 116.578 114.554 -0.064 0.000 2.681 280 T HA 0.705 5.055 4.350 0.001 0.000 0.296 280 T C -0.129 174.468 174.700 -0.172 0.000 1.157 280 T CA 0.214 62.107 62.100 -0.345 0.000 1.025 280 T CB 1.768 70.001 68.868 -1.059 0.000 1.441 280 T HN 0.986 nan 8.240 nan 0.000 0.504 281 G N -0.989 107.697 108.800 -0.190 0.000 2.511 281 G HA2 0.642 4.602 3.960 0.001 0.000 0.316 281 G HA3 0.642 4.602 3.960 0.001 0.000 0.316 281 G C 0.453 175.306 174.900 -0.079 0.000 1.210 281 G CA 0.170 45.209 45.100 -0.101 0.000 0.969 281 G HN 1.571 nan 8.290 nan 0.000 0.492 282 G N -1.770 107.007 108.800 -0.037 0.000 2.685 282 G HA2 0.462 4.422 3.960 0.001 0.000 0.387 282 G HA3 0.462 4.422 3.960 0.001 0.000 0.387 282 G C 0.116 175.039 174.900 0.038 0.000 1.324 282 G CA -0.007 45.086 45.100 -0.011 0.000 0.878 282 G HN 1.887 nan 8.290 nan 0.000 0.527 283 G N -1.466 107.372 108.800 0.063 0.000 2.630 283 G HA2 1.103 5.063 3.960 0.001 0.000 0.296 283 G HA3 1.103 5.063 3.960 0.001 0.000 0.296 283 G C -0.125 174.863 174.900 0.148 0.000 1.285 283 G CA 0.939 46.105 45.100 0.109 0.000 0.958 283 G HN 2.116 nan 8.290 nan 0.000 0.479 284 T N -2.593 112.088 114.554 0.211 0.000 2.883 284 T HA 0.397 4.748 4.350 0.001 0.000 0.296 284 T C 0.113 174.932 174.700 0.199 0.000 1.117 284 T CA -0.522 61.699 62.100 0.202 0.000 1.006 284 T CB 2.126 71.119 68.868 0.209 0.000 1.191 284 T HN 0.198 nan 8.240 nan 0.000 0.508 285 D N 0.779 121.287 120.400 0.179 0.000 2.203 285 D HA -0.120 4.520 4.640 0.001 0.000 0.199 285 D C 2.282 178.736 176.300 0.257 0.000 0.997 285 D CA 1.795 55.913 54.000 0.197 0.000 0.863 285 D CB -0.587 40.323 40.800 0.185 0.000 0.928 285 D HN 0.776 nan 8.370 nan 0.000 0.458 286 A N 0.341 123.297 122.820 0.227 0.000 1.978 286 A HA -0.205 4.115 4.320 0.001 0.000 0.220 286 A C 2.309 180.102 177.584 0.349 0.000 1.170 286 A CA 1.970 54.151 52.037 0.239 0.000 0.636 286 A CB -0.680 18.396 19.000 0.127 0.000 0.810 286 A HN 0.227 nan 8.150 nan 0.000 0.448 287 S N -0.530 115.374 115.700 0.339 0.000 2.442 287 S HA -0.011 4.459 4.470 0.001 0.000 0.236 287 S C 1.889 176.576 174.600 0.144 0.000 1.007 287 S CA 1.261 59.585 58.200 0.206 0.000 0.965 287 S CB -0.397 62.882 63.200 0.131 0.000 0.773 287 S HN 0.814 nan 8.310 nan 0.000 0.504 288 A N -0.793 122.136 122.820 0.181 0.000 2.167 288 A HA 0.259 4.580 4.320 0.001 0.000 0.214 288 A C 1.248 178.789 177.584 -0.072 0.000 1.151 288 A CA 0.533 52.603 52.037 0.056 0.000 0.735 288 A CB -0.452 18.579 19.000 0.051 0.000 0.802 288 A HN 0.602 nan 8.150 nan 0.000 0.467 289 F N -1.277 118.702 119.950 0.049 0.000 2.682 289 F HA 0.190 4.717 4.527 0.000 0.000 0.308 289 F C 1.924 177.735 175.800 0.018 0.000 1.093 289 F CA 0.086 58.105 58.000 0.033 0.000 1.244 289 F CB 0.197 39.202 39.000 0.008 0.000 1.052 289 F HN 0.281 nan 8.300 nan 0.000 0.573 290 Q N 0.423 120.311 119.800 0.146 0.000 2.439 290 Q HA -0.196 4.144 4.340 0.001 0.000 0.211 290 Q C 1.330 177.357 176.000 0.046 0.000 0.978 290 Q CA 1.189 57.040 55.803 0.080 0.000 0.897 290 Q CB -0.035 28.723 28.738 0.032 0.000 0.956 290 Q HN 0.205 nan 8.270 nan 0.000 0.483 291 D N 0.105 120.526 120.400 0.035 0.000 2.269 291 D HA -0.114 4.526 4.640 0.001 0.000 0.208 291 D C 1.097 177.428 176.300 0.052 0.000 0.963 291 D CA 1.031 55.039 54.000 0.014 0.000 0.864 291 D CB 0.316 41.096 40.800 -0.033 0.000 0.936 291 D HN 0.534 nan 8.370 nan 0.000 0.505 292 R N -2.890 117.671 120.500 0.101 0.000 2.467 292 R HA 0.258 4.598 4.340 0.001 0.000 0.253 292 R C 0.033 176.404 176.300 0.118 0.000 0.910 292 R CA -0.363 55.856 56.100 0.198 0.000 1.167 292 R CB 0.530 31.015 30.300 0.308 0.000 1.748 292 R HN -0.158 nan 8.270 nan 0.000 0.465 293 S N 0.722 116.459 115.700 0.062 0.000 2.627 293 S HA 0.458 4.928 4.470 0.001 0.000 0.283 293 S C -1.184 173.385 174.600 -0.051 0.000 1.127 293 S CA -1.119 57.042 58.200 -0.064 0.000 0.863 293 S CB 2.101 65.269 63.200 -0.055 0.000 1.121 293 S HN 0.021 nan 8.310 nan 0.000 0.479 294 K N 2.860 123.190 120.400 -0.116 0.000 2.451 294 K HA 0.244 4.564 4.320 0.001 0.000 0.280 294 K C 0.230 176.778 176.600 -0.087 0.000 1.020 294 K CA 0.179 56.436 56.287 -0.050 0.000 1.008 294 K CB 0.154 32.671 32.500 0.028 0.000 0.917 294 K HN 0.835 nan 8.250 nan 0.000 0.478 295 T N 0.368 114.901 114.554 -0.035 0.000 2.863 295 T HA 0.688 5.038 4.350 0.001 0.000 0.285 295 T C -0.662 173.997 174.700 -0.068 0.000 1.009 295 T CA -0.970 61.098 62.100 -0.052 0.000 0.989 295 T CB 1.363 70.331 68.868 0.167 0.000 1.004 295 T HN 0.309 nan 8.240 nan 0.000 0.455 296 L N 1.209 122.234 121.223 -0.331 0.000 2.540 296 L HA 0.881 5.222 4.340 0.001 0.000 0.256 296 L C -1.422 175.220 176.870 -0.380 0.000 1.001 296 L CA -0.762 53.868 54.840 -0.350 0.000 0.843 296 L CB 2.035 43.976 42.059 -0.197 0.000 1.436 296 L HN 1.165 nan 8.230 nan 0.000 0.410 297 A N 3.630 126.153 122.820 -0.496 0.000 2.343 297 A HA 0.839 5.160 4.320 0.001 0.000 0.316 297 A C -1.639 175.949 177.584 0.006 0.000 1.104 297 A CA -0.475 51.428 52.037 -0.224 0.000 0.768 297 A CB 0.938 19.717 19.000 -0.370 0.000 1.213 297 A HN 0.618 nan 8.150 nan 0.000 0.456 298 L N 1.919 123.217 121.223 0.125 0.000 2.346 298 L HA 0.687 5.027 4.340 0.001 0.000 0.276 298 L C -0.148 176.818 176.870 0.159 0.000 1.006 298 L CA -0.386 54.529 54.840 0.125 0.000 0.817 298 L CB 2.223 44.346 42.059 0.108 0.000 1.272 298 L HN 0.782 nan 8.230 nan 0.000 0.421 299 S N 0.843 116.626 115.700 0.138 0.000 2.697 299 S HA 0.682 5.153 4.470 0.001 0.000 0.289 299 S C -0.690 173.946 174.600 0.061 0.000 1.149 299 S CA -0.759 57.567 58.200 0.211 0.000 0.850 299 S CB 2.518 65.869 63.200 0.251 0.000 1.151 299 S HN 0.439 nan 8.310 nan 0.000 0.491 300 V N -1.018 118.852 119.914 -0.072 0.000 2.630 300 V HA 0.735 4.855 4.120 0.001 0.000 0.305 300 V C -3.107 172.924 176.094 -0.105 0.000 1.046 300 V CA -2.908 59.262 62.300 -0.216 0.000 0.934 300 V CB 0.841 32.397 31.823 -0.445 0.000 1.003 300 V HN 0.603 nan 8.190 nan 0.000 0.451 301 P HA 0.432 nan 4.420 nan 0.000 0.271 301 P C -0.706 176.611 177.300 0.029 0.000 1.216 301 P CA 0.203 63.353 63.100 0.084 0.000 0.771 301 P CB 0.385 32.109 31.700 0.040 0.000 0.864 302 I N 2.693 123.302 120.570 0.066 0.000 2.466 302 I HA 0.319 4.490 4.170 0.001 0.000 0.289 302 I C 0.482 176.559 176.117 -0.068 0.000 1.026 302 I CA -0.945 60.355 61.300 0.000 0.000 1.078 302 I CB 1.987 40.012 38.000 0.040 0.000 1.249 302 I HN 0.126 nan 8.210 nan 0.000 0.429 303 K N 5.057 125.337 120.400 -0.200 0.000 2.144 303 K HA 0.372 4.692 4.320 0.001 0.000 0.270 303 K C -0.895 175.468 176.600 -0.396 0.000 1.005 303 K CA -0.520 55.450 56.287 -0.528 0.000 0.932 303 K CB 0.667 32.529 32.500 -1.064 0.000 1.021 303 K HN 0.458 nan 8.250 nan 0.000 0.462 304 Y N -1.168 119.145 120.300 0.021 0.000 3.689 304 Y HA -0.267 4.283 4.550 0.001 0.000 0.221 304 Y C 0.178 176.117 175.900 0.065 0.000 1.247 304 Y CA -0.191 57.927 58.100 0.030 0.000 1.671 304 Y CB -2.297 36.171 38.460 0.014 0.000 1.521 304 Y HN 0.544 nan 8.280 nan 0.000 0.632 305 L N 1.979 123.284 121.223 0.137 0.000 2.543 305 L HA -0.053 4.287 4.340 0.001 0.000 0.285 305 L C 1.551 178.577 176.870 0.261 0.000 1.236 305 L CA 0.928 55.860 54.840 0.154 0.000 0.871 305 L CB 0.156 42.235 42.059 0.033 0.000 1.121 305 L HN 0.717 nan 8.230 nan 0.000 0.501 306 H N 0.921 120.078 119.070 0.144 0.000 2.880 306 H HA -0.157 4.399 4.556 0.001 0.000 0.304 306 H C -0.071 175.352 175.328 0.158 0.000 1.259 306 H CA 0.370 56.510 56.048 0.153 0.000 1.153 306 H CB -0.959 28.881 29.762 0.130 0.000 1.395 306 H HN 0.715 nan 8.280 nan 0.000 0.420 307 S N -1.549 114.294 115.700 0.239 0.000 2.720 307 S HA 0.347 4.818 4.470 0.001 0.000 0.287 307 S C 0.766 175.426 174.600 0.100 0.000 1.168 307 S CA -0.900 57.381 58.200 0.136 0.000 0.832 307 S CB 2.176 65.439 63.200 0.105 0.000 1.166 307 S HN 0.263 nan 8.310 nan 0.000 0.493 308 E N -0.065 120.127 120.200 -0.013 0.000 2.347 308 E HA -0.017 4.333 4.350 0.001 0.000 0.196 308 E C 1.184 177.810 176.600 0.043 0.000 1.008 308 E CA 1.215 57.614 56.400 -0.002 0.000 0.852 308 E CB -0.128 29.511 29.700 -0.102 0.000 0.783 308 E HN 0.581 nan 8.360 nan 0.000 0.505 309 V N -0.546 119.393 119.914 0.041 0.000 3.121 309 V HA 0.112 4.232 4.120 0.001 0.000 0.344 309 V C 0.280 176.482 176.094 0.180 0.000 1.390 309 V CA -0.593 61.736 62.300 0.047 0.000 1.177 309 V CB -0.698 31.078 31.823 -0.079 0.000 1.163 309 V HN 0.078 nan 8.190 nan 0.000 0.484 310 E N 0.728 121.043 120.200 0.191 0.000 2.452 310 E HA 0.263 4.613 4.350 0.001 0.000 0.261 310 E C -0.503 176.187 176.600 0.150 0.000 0.987 310 E CA 0.169 56.696 56.400 0.212 0.000 0.926 310 E CB 0.534 30.352 29.700 0.196 0.000 0.934 310 E HN 0.360 nan 8.360 nan 0.000 0.452 311 T N 3.803 118.424 114.554 0.110 0.000 2.881 311 T HA 0.460 4.811 4.350 0.001 0.000 0.290 311 T C -0.760 173.964 174.700 0.041 0.000 1.000 311 T CA -0.826 61.316 62.100 0.070 0.000 0.978 311 T CB 0.832 69.743 68.868 0.071 0.000 0.997 311 T HN 0.519 nan 8.240 nan 0.000 0.443 312 L N 0.205 121.467 121.223 0.065 0.000 2.309 312 L HA 0.716 5.057 4.340 0.001 0.000 0.261 312 L C -0.581 176.382 176.870 0.154 0.000 1.021 312 L CA -0.935 53.939 54.840 0.056 0.000 0.823 312 L CB 1.258 43.263 42.059 -0.090 0.000 1.366 312 L HN 0.580 nan 8.230 nan 0.000 0.423 313 H N 1.750 120.832 119.070 0.020 0.000 2.552 313 H HA 0.406 4.963 4.556 0.001 0.000 0.311 313 H C 0.646 175.886 175.328 -0.147 0.000 1.071 313 H CA -0.153 55.823 56.048 -0.120 0.000 1.307 313 H CB 1.651 31.329 29.762 -0.139 0.000 1.416 313 H HN 0.864 nan 8.280 nan 0.000 0.464 314 L N 3.743 124.887 121.223 -0.132 0.000 2.127 314 L HA -0.265 4.076 4.340 0.001 0.000 0.211 314 L C 1.781 178.686 176.870 0.058 0.000 1.089 314 L CA 0.985 55.802 54.840 -0.037 0.000 0.757 314 L CB -0.230 41.769 42.059 -0.099 0.000 0.899 314 L HN 0.553 nan 8.230 nan 0.000 0.434 315 N N -0.145 118.696 118.700 0.235 0.000 2.142 315 N HA -0.165 4.576 4.740 0.001 0.000 0.186 315 N C 1.443 176.944 175.510 -0.015 0.000 1.023 315 N CA 1.195 54.299 53.050 0.091 0.000 0.852 315 N CB -0.352 38.173 38.487 0.064 0.000 0.998 315 N HN 0.257 nan 8.380 nan 0.000 0.424 316 D N 0.374 120.753 120.400 -0.035 0.000 2.133 316 D HA -0.138 4.502 4.640 0.001 0.000 0.195 316 D C 1.949 178.199 176.300 -0.084 0.000 0.997 316 D CA 0.556 54.494 54.000 -0.104 0.000 0.840 316 D CB -0.311 40.416 40.800 -0.121 0.000 0.947 316 D HN 0.160 nan 8.370 nan 0.000 0.452 317 L N 1.092 122.278 121.223 -0.061 0.000 2.109 317 L HA -0.064 4.277 4.340 0.001 0.000 0.207 317 L C 2.010 178.867 176.870 -0.022 0.000 1.086 317 L CA 1.676 56.492 54.840 -0.041 0.000 0.760 317 L CB -0.603 41.445 42.059 -0.018 0.000 0.910 317 L HN -0.072 nan 8.230 nan 0.000 0.437 318 E N -0.378 119.807 120.200 -0.026 0.000 2.058 318 E HA -0.272 4.078 4.350 0.001 0.000 0.194 318 E C 2.132 178.701 176.600 -0.052 0.000 0.997 318 E CA 1.726 58.106 56.400 -0.033 0.000 0.801 318 E CB 0.001 29.684 29.700 -0.028 0.000 0.746 318 E HN 0.495 nan 8.360 nan 0.000 0.450 319 K N -0.004 120.358 120.400 -0.064 0.000 2.097 319 K HA -0.134 4.187 4.320 0.001 0.000 0.205 319 K C 2.164 178.712 176.600 -0.087 0.000 1.050 319 K CA 0.785 57.022 56.287 -0.082 0.000 0.938 319 K CB -0.152 32.287 32.500 -0.101 0.000 0.718 319 K HN 0.099 nan 8.250 nan 0.000 0.442 320 L N 1.091 122.270 121.223 -0.074 0.000 2.042 320 L HA -0.187 4.154 4.340 0.001 0.000 0.210 320 L C 1.920 178.731 176.870 -0.098 0.000 1.076 320 L CA 1.562 56.361 54.840 -0.068 0.000 0.749 320 L CB -0.302 41.754 42.059 -0.004 0.000 0.893 320 L HN -0.092 nan 8.230 nan 0.000 0.432 321 V N -0.363 119.498 119.914 -0.088 0.000 2.343 321 V HA -0.246 3.874 4.120 0.001 0.000 0.247 321 V C 2.698 178.710 176.094 -0.136 0.000 1.051 321 V CA 1.676 63.901 62.300 -0.125 0.000 1.036 321 V CB -0.822 30.939 31.823 -0.103 0.000 0.654 321 V HN 0.391 nan 8.190 nan 0.000 0.451 322 K N -0.107 120.231 120.400 -0.103 0.000 2.097 322 K HA -0.116 4.204 4.320 0.001 0.000 0.206 322 K C 2.068 178.605 176.600 -0.104 0.000 1.049 322 K CA 1.201 57.435 56.287 -0.089 0.000 0.933 322 K CB -0.805 31.653 32.500 -0.070 0.000 0.717 322 K HN 0.380 nan 8.250 nan 0.000 0.442 323 L N 1.369 122.519 121.223 -0.122 0.000 2.017 323 L HA -0.082 4.259 4.340 0.001 0.000 0.208 323 L C 2.095 178.860 176.870 -0.176 0.000 1.073 323 L CA 1.375 56.135 54.840 -0.133 0.000 0.745 323 L CB -0.486 41.493 42.059 -0.132 0.000 0.894 323 L HN 0.048 nan 8.230 nan 0.000 0.432 324 I N -0.260 120.164 120.570 -0.244 0.000 2.163 324 I HA -0.337 3.834 4.170 0.001 0.000 0.243 324 I C 2.429 178.356 176.117 -0.316 0.000 1.085 324 I CA 1.785 62.848 61.300 -0.395 0.000 1.347 324 I CB -0.422 37.226 38.000 -0.587 0.000 1.044 324 I HN 0.372 nan 8.210 nan 0.000 0.408 325 E N 0.756 120.797 120.200 -0.265 0.000 2.077 325 E HA -0.218 4.132 4.350 0.001 0.000 0.193 325 E C 2.332 178.772 176.600 -0.267 0.000 0.989 325 E CA 1.282 57.504 56.400 -0.296 0.000 0.800 325 E CB -0.244 29.331 29.700 -0.208 0.000 0.746 325 E HN 0.545 nan 8.360 nan 0.000 0.452 326 A N 1.111 123.885 122.820 -0.077 0.000 1.972 326 A HA -0.136 4.184 4.320 0.001 0.000 0.219 326 A C 2.166 179.748 177.584 -0.004 0.000 1.169 326 A CA 0.942 53.012 52.037 0.054 0.000 0.635 326 A CB -0.527 18.487 19.000 0.024 0.000 0.810 326 A HN 0.131 nan 8.150 nan 0.000 0.446 327 L N -0.938 120.235 121.223 -0.083 0.000 2.141 327 L HA -0.169 4.171 4.340 0.001 0.000 0.209 327 L C 3.055 179.893 176.870 -0.053 0.000 1.094 327 L CA 0.918 55.711 54.840 -0.079 0.000 0.763 327 L CB -0.498 41.485 42.059 -0.127 0.000 0.908 327 L HN 0.442 nan 8.230 nan 0.000 0.437 328 A N -0.065 122.693 122.820 -0.104 0.000 1.898 328 A HA -0.167 4.153 4.320 0.001 0.000 0.216 328 A C 2.068 179.564 177.584 -0.147 0.000 1.181 328 A CA 1.320 53.270 52.037 -0.145 0.000 0.620 328 A CB -0.720 18.120 19.000 -0.267 0.000 0.819 328 A HN 0.313 nan 8.150 nan 0.000 0.442 329 F N -0.167 119.784 119.950 0.000 0.000 2.098 329 F HA -0.105 4.423 4.527 0.001 0.000 0.294 329 F C 2.508 178.309 175.800 0.001 0.000 1.107 329 F CA 1.559 59.557 58.000 -0.004 0.000 1.234 329 F CB -0.036 38.946 39.000 -0.030 0.000 1.002 329 F HN 0.259 nan 8.300 nan 0.000 0.472 330 E N -0.305 120.000 120.200 0.174 0.000 2.413 330 E HA 0.113 4.464 4.350 0.001 0.000 0.203 330 E C 0.968 177.593 176.600 0.042 0.000 0.957 330 E CA -0.196 56.263 56.400 0.098 0.000 0.950 330 E CB 0.509 30.253 29.700 0.074 0.000 0.957 330 E HN 0.236 nan 8.360 nan 0.000 0.497 331 L N 0.000 121.225 121.223 0.003 0.000 2.949 331 L HA 0.000 4.340 4.340 0.001 0.000 0.249 331 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 331 L CB 0.000 41.960 42.059 -0.166 0.000 0.961 331 L HN 0.000 nan 8.230 nan 0.000 0.502