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 2b78_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKLMVGSFA EKKLKRGVQL LSSRDYPNLN LDNQVVQLYS DADIFLGTAY DATA SEQUENCE LSKQNKGVGW LISPKKVSLN VTYFIKLFQW SKDKRKNFAH SKLTTAYRLF DATA SEQUENCE NQDGDSFGGV TIDCYGDFVL FSWYNSFVYQ IRDEIVAAFR QVYPNFLGAY DATA SEQUENCE EKIRFXXXXN VSAHLYGQEA PEQFLILENG ISYNVFLNDG LMTGIFLDQR DATA SEQUENCE QVRNELINGS AAGKTVLNLF SYTAAFSVAA AMGGAMATTS VDLAKRSRAL DATA SEQUENCE SLAHFEANHL DMANHQLVVM DVFDYFKYAR RHHLTYDIII IDPPSFXXXX DATA SEQUENCE XEVFSVSKDY HKLIRQGLEI LSENGLIIAS TNAANMTVSQ FKKQIEKGFG DATA SEQUENCE KQKHTYLDLQ QLPSDFAVNV QDESSNYLKV FTIKV 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 I N 2.471 123.075 120.570 0.056 0.000 2.371 2 I HA 0.295 4.470 4.170 0.008 0.000 0.290 2 I C 0.325 176.497 176.117 0.092 0.000 1.028 2 I CA -0.132 61.201 61.300 0.055 0.000 1.345 2 I CB 0.294 38.318 38.000 0.040 0.000 1.407 2 I HN 0.403 nan 8.210 nan 0.000 0.501 3 K N 7.119 127.570 120.400 0.085 0.000 2.268 3 K HA 0.323 4.648 4.320 0.008 0.000 0.276 3 K C -1.160 175.517 176.600 0.128 0.000 1.080 3 K CA -0.646 55.726 56.287 0.142 0.000 0.910 3 K CB 0.800 33.290 32.500 -0.018 0.000 1.163 3 K HN 0.413 nan 8.250 nan 0.000 0.465 4 L N 5.801 127.132 121.223 0.180 0.000 2.257 4 L HA 0.325 4.670 4.340 0.008 0.000 0.290 4 L C -0.466 176.516 176.870 0.186 0.000 1.044 4 L CA -0.117 54.809 54.840 0.144 0.000 0.810 4 L CB 1.086 43.209 42.059 0.107 0.000 1.193 4 L HN 0.781 nan 8.230 nan 0.000 0.425 5 M N 6.512 126.197 119.600 0.141 0.000 2.146 5 M HA 0.445 4.930 4.480 0.008 0.000 0.357 5 M C -0.609 175.762 176.300 0.119 0.000 1.261 5 M CA -0.627 54.755 55.300 0.136 0.000 1.106 5 M CB 0.818 33.468 32.600 0.082 0.000 1.612 5 M HN 0.559 nan 8.290 nan 0.000 0.470 6 V N 3.120 123.100 119.914 0.110 0.000 2.966 6 V HA 0.934 5.059 4.120 0.008 0.000 0.317 6 V C 0.433 176.511 176.094 -0.025 0.000 1.070 6 V CA -0.645 61.684 62.300 0.049 0.000 1.008 6 V CB 1.028 32.900 31.823 0.082 0.000 1.070 6 V HN 0.897 nan 8.190 nan 0.000 0.457 7 G N 0.608 109.341 108.800 -0.112 0.000 2.599 7 G HA2 0.338 4.303 3.960 0.008 0.000 0.264 7 G HA3 0.338 4.303 3.960 0.008 0.000 0.264 7 G C 0.888 175.760 174.900 -0.047 0.000 1.200 7 G CA 0.274 45.328 45.100 -0.077 0.000 0.896 7 G HN 1.195 nan 8.290 nan 0.000 0.536 8 S N -0.289 115.408 115.700 -0.005 0.000 2.359 8 S HA -0.195 4.280 4.470 0.008 0.000 0.224 8 S C 2.032 176.643 174.600 0.019 0.000 1.035 8 S CA 1.801 60.008 58.200 0.011 0.000 1.018 8 S CB -0.461 62.759 63.200 0.034 0.000 0.876 8 S HN 0.498 nan 8.310 nan 0.000 0.448 9 F N 2.107 121.996 119.950 -0.102 0.000 2.102 9 F HA -0.003 4.529 4.527 0.008 0.000 0.298 9 F C 2.455 178.179 175.800 -0.125 0.000 1.105 9 F CA 1.217 59.155 58.000 -0.103 0.000 1.239 9 F CB -0.956 37.978 39.000 -0.109 0.000 0.991 9 F HN 0.280 nan 8.300 nan 0.000 0.474 10 A N -0.487 122.299 122.820 -0.057 0.000 1.940 10 A HA -0.273 4.052 4.320 0.008 0.000 0.219 10 A C 2.218 179.731 177.584 -0.119 0.000 1.176 10 A CA 1.963 53.899 52.037 -0.168 0.000 0.631 10 A CB -0.994 17.735 19.000 -0.452 0.000 0.814 10 A HN 0.548 nan 8.150 nan 0.000 0.446 11 E N 0.407 120.544 120.200 -0.106 0.000 2.017 11 E HA -0.272 4.083 4.350 0.008 0.000 0.193 11 E C 2.093 178.619 176.600 -0.124 0.000 0.997 11 E CA 1.702 58.048 56.400 -0.090 0.000 0.804 11 E CB -0.204 29.459 29.700 -0.063 0.000 0.757 11 E HN 0.768 nan 8.360 nan 0.000 0.448 12 K N 0.625 120.923 120.400 -0.170 0.000 2.103 12 K HA -0.203 4.122 4.320 0.008 0.000 0.207 12 K C 2.019 178.491 176.600 -0.213 0.000 1.048 12 K CA 1.574 57.744 56.287 -0.195 0.000 0.930 12 K CB -0.207 32.143 32.500 -0.249 0.000 0.716 12 K HN -0.000 nan 8.250 nan 0.000 0.444 13 K N 1.004 121.244 120.400 -0.266 0.000 2.025 13 K HA -0.026 4.299 4.320 0.008 0.000 0.207 13 K C 2.291 178.820 176.600 -0.120 0.000 1.049 13 K CA 1.362 57.525 56.287 -0.207 0.000 0.933 13 K CB -0.245 32.130 32.500 -0.207 0.000 0.714 13 K HN 0.101 nan 8.250 nan 0.000 0.438 14 L N 1.335 122.499 121.223 -0.099 0.000 2.012 14 L HA -0.241 4.104 4.340 0.008 0.000 0.210 14 L C 2.258 179.075 176.870 -0.088 0.000 1.073 14 L CA 1.524 56.317 54.840 -0.079 0.000 0.748 14 L CB -0.336 41.676 42.059 -0.079 0.000 0.891 14 L HN 0.159 nan 8.230 nan 0.000 0.431 15 K N -0.534 119.809 120.400 -0.096 0.000 2.209 15 K HA -0.178 4.147 4.320 0.008 0.000 0.204 15 K C 2.128 178.683 176.600 -0.075 0.000 1.048 15 K CA 0.806 57.042 56.287 -0.085 0.000 0.940 15 K CB -0.131 32.320 32.500 -0.082 0.000 0.729 15 K HN 0.209 nan 8.250 nan 0.000 0.451 16 R N 0.009 120.459 120.500 -0.084 0.000 2.275 16 R HA -0.060 4.285 4.340 0.008 0.000 0.199 16 R C 0.584 176.851 176.300 -0.055 0.000 0.989 16 R CA 0.875 56.932 56.100 -0.073 0.000 1.016 16 R CB 0.275 30.521 30.300 -0.091 0.000 0.918 16 R HN 0.367 nan 8.270 nan 0.000 0.473 17 G N 0.167 108.936 108.800 -0.052 0.000 2.148 17 G HA2 -0.194 3.771 3.960 0.008 0.000 0.203 17 G HA3 -0.194 3.771 3.960 0.008 0.000 0.203 17 G C -0.199 174.691 174.900 -0.017 0.000 0.993 17 G CA -0.022 45.057 45.100 -0.035 0.000 0.661 17 G HN 0.136 nan 8.290 nan 0.000 0.518 18 V N 1.187 121.086 119.914 -0.025 0.000 2.455 18 V HA 0.262 4.387 4.120 0.008 0.000 0.273 18 V C 1.401 177.506 176.094 0.018 0.000 1.045 18 V CA 0.651 62.950 62.300 -0.002 0.000 0.976 18 V CB 1.438 33.243 31.823 -0.029 0.000 0.993 18 V HN 0.488 nan 8.190 nan 0.000 0.475 19 Q N 2.943 122.795 119.800 0.086 0.000 2.339 19 Q HA 0.128 4.473 4.340 0.008 0.000 0.205 19 Q C 0.625 176.703 176.000 0.129 0.000 0.925 19 Q CA -0.001 55.892 55.803 0.151 0.000 0.898 19 Q CB 0.330 29.222 28.738 0.257 0.000 1.013 19 Q HN 0.642 nan 8.270 nan 0.000 0.504 20 L N 1.634 122.854 121.223 -0.005 0.000 2.410 20 L HA 0.129 4.473 4.340 0.008 0.000 0.273 20 L C -0.896 175.749 176.870 -0.374 0.000 1.144 20 L CA 0.405 54.915 54.840 -0.551 0.000 0.863 20 L CB 0.405 42.153 42.059 -0.518 0.000 1.140 20 L HN 0.020 nan 8.230 nan 0.000 0.463 21 L N 5.557 126.470 121.223 -0.517 0.000 2.259 21 L HA 0.344 4.689 4.340 0.008 0.000 0.288 21 L C 0.444 177.200 176.870 -0.190 0.000 1.051 21 L CA -0.245 54.426 54.840 -0.282 0.000 0.824 21 L CB 0.599 42.321 42.059 -0.561 0.000 1.206 21 L HN 0.657 nan 8.230 nan 0.000 0.429 22 S N 0.900 116.619 115.700 0.032 0.000 2.548 22 S HA 0.020 4.495 4.470 0.008 0.000 0.277 22 S C 1.213 175.892 174.600 0.131 0.000 1.315 22 S CA -0.281 57.937 58.200 0.029 0.000 1.050 22 S CB 1.720 64.947 63.200 0.045 0.000 0.918 22 S HN 0.726 nan 8.310 nan 0.000 0.497 23 S N 2.505 118.231 115.700 0.043 0.000 2.365 23 S HA -0.189 4.286 4.470 0.008 0.000 0.225 23 S C 2.054 176.696 174.600 0.071 0.000 1.039 23 S CA 1.474 59.711 58.200 0.062 0.000 1.033 23 S CB -0.236 62.975 63.200 0.018 0.000 0.887 23 S HN 0.630 nan 8.310 nan 0.000 0.447 24 R N 1.275 121.793 120.500 0.030 0.000 2.170 24 R HA -0.059 4.286 4.340 0.008 0.000 0.242 24 R C 0.857 177.133 176.300 -0.040 0.000 1.145 24 R CA 1.955 58.048 56.100 -0.012 0.000 0.984 24 R CB -0.416 29.866 30.300 -0.032 0.000 0.869 24 R HN 0.425 nan 8.270 nan 0.000 0.455 25 D N -1.723 118.665 120.400 -0.020 0.000 2.349 25 D HA 0.004 4.649 4.640 0.008 0.000 0.214 25 D C -0.402 175.606 176.300 -0.487 0.000 1.063 25 D CA 0.455 54.346 54.000 -0.182 0.000 0.847 25 D CB 0.365 41.085 40.800 -0.133 0.000 0.933 25 D HN 0.271 nan 8.370 nan 0.000 0.513 26 Y N 0.243 120.532 120.300 -0.019 0.000 2.501 26 Y HA 0.187 4.742 4.550 0.009 0.000 0.331 26 Y C -1.516 174.371 175.900 -0.023 0.000 0.950 26 Y CA -1.577 56.509 58.100 -0.023 0.000 1.120 26 Y CB 1.103 39.538 38.460 -0.041 0.000 1.154 26 Y HN -0.131 nan 8.280 nan 0.000 0.630 27 P HA -0.214 nan 4.420 nan 0.000 0.214 27 P C -0.226 177.095 177.300 0.035 0.000 1.169 27 P CA 1.660 64.774 63.100 0.024 0.000 0.908 27 P CB 0.360 32.053 31.700 -0.011 0.000 0.791 28 N N -0.178 118.544 118.700 0.037 0.000 3.170 28 N HA 0.292 5.036 4.740 0.008 0.000 0.305 28 N C -0.658 174.880 175.510 0.048 0.000 1.499 28 N CA -0.326 52.744 53.050 0.034 0.000 1.110 28 N CB -0.157 38.343 38.487 0.021 0.000 1.390 28 N HN 0.041 nan 8.380 nan 0.000 0.508 29 L N 1.005 122.262 121.223 0.057 0.000 2.275 29 L HA 0.414 4.759 4.340 0.008 0.000 0.288 29 L C 0.315 177.202 176.870 0.029 0.000 1.046 29 L CA 0.024 54.895 54.840 0.052 0.000 0.805 29 L CB 0.848 42.939 42.059 0.054 0.000 1.193 29 L HN 0.320 nan 8.230 nan 0.000 0.426 30 N N 4.850 123.565 118.700 0.025 0.000 2.236 30 N HA 0.179 4.924 4.740 0.008 0.000 0.196 30 N C -0.382 175.138 175.510 0.015 0.000 1.114 30 N CA 0.145 53.207 53.050 0.020 0.000 0.859 30 N CB 0.311 38.810 38.487 0.020 0.000 0.982 30 N HN 0.442 nan 8.380 nan 0.000 0.493 31 L N -0.000 121.228 121.223 0.009 0.000 2.375 31 L HA 0.563 4.908 4.340 0.008 0.000 0.268 31 L C -0.379 176.486 176.870 -0.009 0.000 1.058 31 L CA -0.695 54.146 54.840 0.001 0.000 0.803 31 L CB 1.046 43.102 42.059 -0.006 0.000 1.212 31 L HN -0.181 nan 8.230 nan 0.000 0.451 32 D N -0.475 119.922 120.400 -0.005 0.000 2.728 32 D HA 0.179 4.824 4.640 0.008 0.000 0.249 32 D C -1.174 175.134 176.300 0.013 0.000 1.225 32 D CA -0.592 53.407 54.000 -0.002 0.000 0.748 32 D CB 1.071 41.882 40.800 0.017 0.000 1.326 32 D HN 0.512 nan 8.370 nan 0.000 0.426 33 N N 1.369 120.082 118.700 0.022 0.000 2.650 33 N HA -0.213 4.532 4.740 0.008 0.000 0.272 33 N C -1.317 174.221 175.510 0.045 0.000 1.058 33 N CA 1.901 54.999 53.050 0.080 0.000 0.765 33 N CB -0.753 37.832 38.487 0.163 0.000 0.902 33 N HN 0.551 nan 8.380 nan 0.000 0.551 34 Q N -3.230 116.452 119.800 -0.197 0.000 2.848 34 Q HA 0.472 4.817 4.340 0.008 0.000 0.288 34 Q C -1.536 174.304 176.000 -0.266 0.000 0.907 34 Q CA -1.117 54.608 55.803 -0.130 0.000 0.792 34 Q CB 0.757 29.494 28.738 -0.002 0.000 1.534 34 Q HN -0.043 nan 8.270 nan 0.000 0.419 35 V N 1.498 121.348 119.914 -0.107 0.000 2.649 35 V HA 0.586 4.711 4.120 0.008 0.000 0.292 35 V C 0.381 176.475 176.094 -0.001 0.000 1.055 35 V CA -0.051 62.226 62.300 -0.039 0.000 1.023 35 V CB 0.986 32.854 31.823 0.076 0.000 0.992 35 V HN 0.646 nan 8.190 nan 0.000 0.480 36 V N 2.592 122.510 119.914 0.007 0.000 3.167 36 V HA 0.679 4.804 4.120 0.008 0.000 0.310 36 V C -1.029 175.115 176.094 0.085 0.000 1.207 36 V CA -0.946 61.378 62.300 0.039 0.000 1.059 36 V CB 2.278 34.104 31.823 0.005 0.000 1.079 36 V HN 0.788 nan 8.190 nan 0.000 0.446 37 Q N 1.529 121.425 119.800 0.159 0.000 2.333 37 Q HA 0.649 4.994 4.340 0.008 0.000 0.268 37 Q C -1.346 174.777 176.000 0.206 0.000 1.007 37 Q CA -0.578 55.374 55.803 0.248 0.000 0.810 37 Q CB 2.470 31.484 28.738 0.459 0.000 1.264 37 Q HN 0.694 nan 8.270 nan 0.000 0.452 38 L N 2.986 124.198 121.223 -0.018 0.000 2.305 38 L HA 0.454 4.799 4.340 0.008 0.000 0.281 38 L C -0.833 175.931 176.870 -0.178 0.000 1.085 38 L CA -0.432 54.385 54.840 -0.038 0.000 0.813 38 L CB 0.215 42.206 42.059 -0.113 0.000 1.157 38 L HN 0.571 nan 8.230 nan 0.000 0.436 39 Y N 0.265 120.581 120.300 0.027 0.000 2.512 39 Y HA 0.315 4.870 4.550 0.008 0.000 0.348 39 Y C 0.582 176.495 175.900 0.022 0.000 0.990 39 Y CA -0.632 57.492 58.100 0.041 0.000 1.033 39 Y CB 2.368 40.880 38.460 0.087 0.000 1.259 39 Y HN 0.673 nan 8.280 nan 0.000 0.461 40 S N -0.651 115.146 115.700 0.161 0.000 2.652 40 S HA 0.074 4.549 4.470 0.008 0.000 0.267 40 S C 0.569 175.232 174.600 0.105 0.000 1.201 40 S CA 0.030 58.284 58.200 0.089 0.000 0.996 40 S CB 0.600 63.829 63.200 0.050 0.000 1.054 40 S HN 0.727 nan 8.310 nan 0.000 0.561 41 D N -0.207 120.229 120.400 0.060 0.000 2.348 41 D HA 0.105 4.750 4.640 0.008 0.000 0.216 41 D C 1.230 177.559 176.300 0.049 0.000 0.970 41 D CA 0.850 54.879 54.000 0.048 0.000 0.889 41 D CB -0.360 40.457 40.800 0.027 0.000 0.912 41 D HN 0.594 nan 8.370 nan 0.000 0.524 42 A N 0.210 123.066 122.820 0.061 0.000 2.379 42 A HA 0.137 4.462 4.320 0.008 0.000 0.236 42 A C 0.286 177.922 177.584 0.086 0.000 1.272 42 A CA -0.011 52.060 52.037 0.058 0.000 0.886 42 A CB -0.182 18.847 19.000 0.049 0.000 0.962 42 A HN 0.057 nan 8.150 nan 0.000 0.504 43 D N -0.477 119.995 120.400 0.120 0.000 2.981 43 D HA -0.134 4.511 4.640 0.008 0.000 0.223 43 D C -0.275 176.230 176.300 0.342 0.000 1.151 43 D CA 0.792 54.892 54.000 0.167 0.000 0.827 43 D CB -1.190 39.642 40.800 0.053 0.000 1.101 43 D HN 0.334 nan 8.370 nan 0.000 0.426 44 I N 0.769 121.524 120.570 0.309 0.000 2.385 44 I HA 0.238 4.413 4.170 0.008 0.000 0.294 44 I C 0.841 177.065 176.117 0.178 0.000 0.988 44 I CA -0.781 60.672 61.300 0.254 0.000 1.265 44 I CB 0.450 38.518 38.000 0.113 0.000 1.388 44 I HN -0.134 nan 8.210 nan 0.000 0.480 45 F N 6.536 126.400 119.950 -0.143 0.000 2.541 45 F HA 0.161 4.693 4.527 0.008 0.000 0.378 45 F C 0.569 176.162 175.800 -0.345 0.000 1.068 45 F CA 0.106 57.728 58.000 -0.629 0.000 1.199 45 F CB 0.483 39.237 39.000 -0.411 0.000 1.091 45 F HN 0.361 nan 8.300 nan 0.000 0.555 46 L N 5.173 125.810 121.223 -0.976 0.000 2.638 46 L HA 0.454 4.799 4.340 0.008 0.000 0.232 46 L C 0.921 177.262 176.870 -0.882 0.000 1.099 46 L CA 0.363 54.791 54.840 -0.687 0.000 0.883 46 L CB -0.400 41.441 42.059 -0.364 0.000 1.136 46 L HN 0.888 nan 8.230 nan 0.000 0.492 47 G N -0.638 107.197 108.800 -1.608 0.000 2.369 47 G HA2 0.014 3.979 3.960 0.008 0.000 0.307 47 G HA3 0.014 3.979 3.960 0.008 0.000 0.307 47 G C -1.044 173.584 174.900 -0.454 0.000 1.327 47 G CA -0.886 43.625 45.100 -0.982 0.000 0.963 47 G HN -0.244 nan 8.290 nan 0.000 0.590 48 T N 0.433 114.941 114.554 -0.075 0.000 2.837 48 T HA 0.833 5.188 4.350 0.008 0.000 0.285 48 T C 0.453 175.155 174.700 0.004 0.000 0.984 48 T CA 0.758 62.893 62.100 0.057 0.000 1.049 48 T CB 1.353 70.284 68.868 0.104 0.000 0.947 48 T HN 1.833 nan 8.240 nan 0.000 0.472 49 A N 2.382 125.205 122.820 0.004 0.000 2.583 49 A HA 0.843 5.168 4.320 0.008 0.000 0.289 49 A C -1.959 175.619 177.584 -0.010 0.000 1.151 49 A CA -0.997 51.019 52.037 -0.036 0.000 0.695 49 A CB 1.324 20.245 19.000 -0.132 0.000 1.290 49 A HN 0.884 nan 8.150 nan 0.000 0.419 50 Y N -0.846 119.370 120.300 -0.141 0.000 2.512 50 Y HA 0.806 5.362 4.550 0.010 0.000 0.348 50 Y C -1.502 174.212 175.900 -0.311 0.000 0.990 50 Y CA -1.560 56.339 58.100 -0.336 0.000 1.033 50 Y CB 1.042 39.193 38.460 -0.515 0.000 1.259 50 Y HN 0.557 nan 8.280 nan 0.000 0.461 51 L N 3.847 124.984 121.223 -0.142 0.000 2.317 51 L HA 0.779 5.124 4.340 0.008 0.000 0.281 51 L C -0.161 176.725 176.870 0.026 0.000 1.024 51 L CA -0.809 53.957 54.840 -0.123 0.000 0.810 51 L CB 1.806 43.782 42.059 -0.138 0.000 1.240 51 L HN 0.851 nan 8.230 nan 0.000 0.427 52 S N 1.725 117.464 115.700 0.066 0.000 2.604 52 S HA 0.218 4.693 4.470 0.008 0.000 0.296 52 S C -1.246 173.413 174.600 0.098 0.000 1.097 52 S CA -0.876 57.415 58.200 0.152 0.000 0.883 52 S CB 1.200 64.615 63.200 0.357 0.000 1.081 52 S HN 0.554 nan 8.310 nan 0.000 0.448 53 K N 2.410 122.856 120.400 0.077 0.000 2.368 53 K HA 0.244 4.569 4.320 0.008 0.000 0.282 53 K C -0.143 176.529 176.600 0.120 0.000 1.035 53 K CA 0.014 56.340 56.287 0.065 0.000 0.973 53 K CB 0.665 33.203 32.500 0.063 0.000 0.957 53 K HN 0.530 nan 8.250 nan 0.000 0.474 54 Q N 4.535 124.398 119.800 0.106 0.000 2.878 54 Q HA 0.071 4.416 4.340 0.008 0.000 0.232 54 Q C -0.721 175.355 176.000 0.127 0.000 0.893 54 Q CA -0.270 55.644 55.803 0.185 0.000 0.742 54 Q CB 0.256 29.167 28.738 0.289 0.000 1.354 54 Q HN 0.763 nan 8.270 nan 0.000 0.466 55 N N 1.367 120.144 118.700 0.128 0.000 1.424 55 N HA -0.235 4.510 4.740 0.008 0.000 0.147 55 N C -0.028 175.510 175.510 0.047 0.000 0.709 55 N CA 1.442 54.548 53.050 0.094 0.000 1.052 55 N CB -0.749 37.803 38.487 0.109 0.000 1.281 55 N HN 0.519 nan 8.380 nan 0.000 0.478 56 K N 2.441 122.855 120.400 0.024 0.000 2.417 56 K HA 0.268 4.593 4.320 0.008 0.000 0.196 56 K C 0.768 177.338 176.600 -0.049 0.000 1.023 56 K CA 0.384 56.669 56.287 -0.003 0.000 1.122 56 K CB -0.179 32.322 32.500 0.002 0.000 0.850 56 K HN 0.490 nan 8.250 nan 0.000 0.521 57 G N 0.090 108.836 108.800 -0.089 0.000 2.441 57 G HA2 0.380 4.345 3.960 0.008 0.000 0.334 57 G HA3 0.380 4.345 3.960 0.008 0.000 0.334 57 G C 0.592 175.386 174.900 -0.177 0.000 1.161 57 G CA -0.571 44.403 45.100 -0.210 0.000 0.935 57 G HN -0.029 nan 8.290 nan 0.000 0.488 58 V N -1.472 118.293 119.914 -0.248 0.000 3.477 58 V HA 0.712 4.837 4.120 0.008 0.000 0.297 58 V C 0.851 176.763 176.094 -0.304 0.000 1.433 58 V CA 0.623 62.796 62.300 -0.211 0.000 1.052 58 V CB -0.366 31.343 31.823 -0.191 0.000 0.895 58 V HN 1.537 nan 8.190 nan 0.000 0.438 59 G N -0.935 107.577 108.800 -0.481 0.000 2.327 59 G HA2 0.392 4.357 3.960 0.008 0.000 0.291 59 G HA3 0.392 4.357 3.960 0.008 0.000 0.291 59 G C -2.500 171.856 174.900 -0.906 0.000 1.290 59 G CA -0.516 44.232 45.100 -0.586 0.000 0.857 59 G HN 0.253 nan 8.290 nan 0.000 0.520 60 W N -0.812 120.029 121.300 -0.765 0.000 3.138 60 W HA 0.622 5.287 4.660 0.007 0.000 0.331 60 W C -0.403 175.833 176.519 -0.472 0.000 1.166 60 W CA -0.802 56.188 57.345 -0.592 0.000 1.212 60 W CB 2.029 31.080 29.460 -0.680 0.000 1.399 60 W HN 0.529 nan 8.180 nan 0.000 0.514 61 L N 3.900 125.115 121.223 -0.014 0.000 2.367 61 L HA 0.347 4.692 4.340 0.008 0.000 0.275 61 L C 0.137 177.035 176.870 0.048 0.000 1.129 61 L CA 0.592 55.417 54.840 -0.025 0.000 0.839 61 L CB 0.365 42.413 42.059 -0.018 0.000 1.133 61 L HN 0.686 nan 8.230 nan 0.000 0.453 62 I N 1.934 122.550 120.570 0.076 0.000 2.556 62 I HA 0.126 4.301 4.170 0.008 0.000 0.251 62 I C 0.709 176.951 176.117 0.208 0.000 1.105 62 I CA 0.616 62.041 61.300 0.209 0.000 1.436 62 I CB 0.150 38.297 38.000 0.245 0.000 1.139 62 I HN 0.729 nan 8.210 nan 0.000 0.438 63 S N -0.495 115.271 115.700 0.109 0.000 2.567 63 S HA 0.336 4.811 4.470 0.008 0.000 0.270 63 S C -2.393 172.210 174.600 0.004 0.000 1.152 63 S CA -0.913 57.343 58.200 0.094 0.000 0.835 63 S CB 1.823 65.118 63.200 0.158 0.000 1.115 63 S HN -0.143 nan 8.310 nan 0.000 0.459 64 P HA 0.203 nan 4.420 nan 0.000 0.249 64 P C -0.261 177.030 177.300 -0.015 0.000 1.229 64 P CA 0.208 63.242 63.100 -0.109 0.000 0.788 64 P CB 0.029 31.684 31.700 -0.076 0.000 1.072 65 K N 0.281 120.767 120.400 0.143 0.000 2.280 65 K HA 0.368 4.693 4.320 0.008 0.000 0.234 65 K C 0.098 176.930 176.600 0.386 0.000 1.028 65 K CA -1.008 55.472 56.287 0.321 0.000 0.882 65 K CB 1.643 34.245 32.500 0.171 0.000 1.194 65 K HN -0.250 nan 8.250 nan 0.000 0.458 66 K N 2.067 122.610 120.400 0.239 0.000 2.310 66 K HA 0.190 4.514 4.320 0.008 0.000 0.290 66 K C -0.702 175.924 176.600 0.042 0.000 1.077 66 K CA -0.317 56.015 56.287 0.075 0.000 0.922 66 K CB 0.170 32.564 32.500 -0.175 0.000 1.057 66 K HN 0.477 nan 8.250 nan 0.000 0.479 67 V N 0.223 120.150 119.914 0.021 0.000 3.159 67 V HA 0.654 4.779 4.120 0.008 0.000 0.308 67 V C -0.780 175.239 176.094 -0.125 0.000 1.190 67 V CA -0.956 61.307 62.300 -0.063 0.000 1.037 67 V CB 1.723 33.472 31.823 -0.122 0.000 1.060 67 V HN 0.755 nan 8.190 nan 0.000 0.437 68 S N 1.359 116.963 115.700 -0.161 0.000 2.532 68 S HA 0.725 5.200 4.470 0.008 0.000 0.301 68 S C -0.405 174.040 174.600 -0.258 0.000 1.083 68 S CA -0.814 57.306 58.200 -0.134 0.000 1.025 68 S CB 1.540 64.711 63.200 -0.048 0.000 1.056 68 S HN 0.885 nan 8.310 nan 0.000 0.494 69 L N 3.407 124.528 121.223 -0.171 0.000 2.423 69 L HA 0.273 4.618 4.340 0.008 0.000 0.249 69 L C -0.058 176.812 176.870 0.000 0.000 1.276 69 L CA -0.525 54.204 54.840 -0.185 0.000 1.199 69 L CB -1.332 40.754 42.059 0.046 0.000 1.407 69 L HN 0.712 nan 8.230 nan 0.000 0.410 70 N N -0.641 118.060 118.700 0.002 0.000 2.530 70 N HA 0.104 4.849 4.740 0.008 0.000 0.283 70 N C 0.768 176.384 175.510 0.178 0.000 1.238 70 N CA -0.862 52.243 53.050 0.093 0.000 0.971 70 N CB 0.861 39.383 38.487 0.060 0.000 1.195 70 N HN -0.096 nan 8.380 nan 0.000 0.583 71 V N -0.278 119.747 119.914 0.184 0.000 2.392 71 V HA -0.247 3.878 4.120 0.008 0.000 0.249 71 V C 1.625 177.831 176.094 0.185 0.000 1.059 71 V CA 2.534 64.971 62.300 0.229 0.000 1.051 71 V CB -1.080 30.825 31.823 0.136 0.000 0.658 71 V HN 0.838 nan 8.190 nan 0.000 0.455 72 T N -0.919 113.704 114.554 0.116 0.000 2.833 72 T HA -0.189 4.166 4.350 0.008 0.000 0.269 72 T C 1.573 176.305 174.700 0.054 0.000 1.054 72 T CA 1.935 64.083 62.100 0.080 0.000 1.135 72 T CB -0.378 68.528 68.868 0.064 0.000 0.869 72 T HN 0.734 nan 8.240 nan 0.000 0.466 73 Y N 0.797 121.028 120.300 -0.116 0.000 2.224 73 Y HA -0.103 4.451 4.550 0.007 0.000 0.289 73 Y C 1.650 177.328 175.900 -0.370 0.000 1.146 73 Y CA 1.077 59.023 58.100 -0.257 0.000 1.182 73 Y CB -0.408 37.807 38.460 -0.408 0.000 0.983 73 Y HN 0.190 nan 8.280 nan 0.000 0.524 74 F N -0.630 119.241 119.950 -0.132 0.000 2.293 74 F HA -0.103 4.431 4.527 0.011 0.000 0.297 74 F C 2.220 177.819 175.800 -0.336 0.000 1.089 74 F CA 0.978 58.730 58.000 -0.414 0.000 1.377 74 F CB -0.666 38.157 39.000 -0.295 0.000 1.051 74 F HN 0.001 nan 8.300 nan 0.000 0.511 75 I N -0.104 120.515 120.570 0.082 0.000 2.226 75 I HA -0.302 3.873 4.170 0.008 0.000 0.245 75 I C 2.359 178.496 176.117 0.032 0.000 1.100 75 I CA 1.145 62.517 61.300 0.121 0.000 1.374 75 I CB -0.332 37.719 38.000 0.085 0.000 1.057 75 I HN -0.002 nan 8.210 nan 0.000 0.413 76 K N 0.716 121.086 120.400 -0.051 0.000 2.026 76 K HA -0.116 4.209 4.320 0.008 0.000 0.208 76 K C 2.120 178.776 176.600 0.093 0.000 1.048 76 K CA 1.366 57.642 56.287 -0.018 0.000 0.929 76 K CB -0.672 31.802 32.500 -0.042 0.000 0.713 76 K HN 0.347 nan 8.250 nan 0.000 0.439 77 L N -0.155 120.997 121.223 -0.117 0.000 2.042 77 L HA -0.176 4.169 4.340 0.008 0.000 0.210 77 L C 2.426 179.437 176.870 0.235 0.000 1.076 77 L CA 1.238 56.068 54.840 -0.017 0.000 0.749 77 L CB -0.428 41.441 42.059 -0.317 0.000 0.893 77 L HN 0.018 nan 8.230 nan 0.000 0.432 78 F N -0.078 120.029 119.950 0.260 0.000 2.325 78 F HA -0.141 4.390 4.527 0.007 0.000 0.299 78 F C 2.659 178.568 175.800 0.180 0.000 1.090 78 F CA 0.716 58.891 58.000 0.293 0.000 1.392 78 F CB -0.802 38.338 39.000 0.235 0.000 1.053 78 F HN 0.106 nan 8.300 nan 0.000 0.521 79 Q N -1.427 118.498 119.800 0.209 0.000 2.124 79 Q HA -0.218 4.127 4.340 0.008 0.000 0.202 79 Q C 2.092 178.094 176.000 0.005 0.000 0.977 79 Q CA 1.823 57.617 55.803 -0.016 0.000 0.850 79 Q CB -0.405 28.226 28.738 -0.179 0.000 0.901 79 Q HN 0.505 nan 8.270 nan 0.000 0.429 80 W N 0.337 121.698 121.300 0.102 0.000 2.409 80 W HA -0.159 4.505 4.660 0.007 0.000 0.299 80 W C 2.807 179.415 176.519 0.148 0.000 1.203 80 W CA 1.294 58.696 57.345 0.094 0.000 1.298 80 W CB -0.270 29.229 29.460 0.065 0.000 1.127 80 W HN 0.161 nan 8.180 nan 0.000 0.528 81 S N 0.324 116.319 115.700 0.491 0.000 2.382 81 S HA -0.236 4.238 4.470 0.008 0.000 0.228 81 S C 1.766 176.601 174.600 0.391 0.000 1.027 81 S CA 1.462 59.919 58.200 0.430 0.000 0.991 81 S CB -0.563 63.016 63.200 0.631 0.000 0.823 81 S HN 0.350 nan 8.310 nan 0.000 0.469 82 K N 1.250 121.870 120.400 0.367 0.000 2.057 82 K HA -0.124 4.201 4.320 0.008 0.000 0.206 82 K C 1.625 178.336 176.600 0.184 0.000 1.050 82 K CA 1.619 58.074 56.287 0.279 0.000 0.935 82 K CB -0.327 32.145 32.500 -0.047 0.000 0.715 82 K HN 0.287 nan 8.250 nan 0.000 0.439 83 D N 0.839 121.312 120.400 0.122 0.000 2.218 83 D HA -0.123 4.522 4.640 0.008 0.000 0.204 83 D C 1.339 177.724 176.300 0.143 0.000 0.976 83 D CA 1.098 55.148 54.000 0.083 0.000 0.853 83 D CB 0.177 40.986 40.800 0.014 0.000 0.939 83 D HN 0.336 nan 8.370 nan 0.000 0.481 84 K N 0.242 120.765 120.400 0.204 0.000 2.432 84 K HA 0.058 4.383 4.320 0.008 0.000 0.196 84 K C 1.369 178.106 176.600 0.228 0.000 1.038 84 K CA 0.357 56.763 56.287 0.199 0.000 0.986 84 K CB 0.359 32.980 32.500 0.202 0.000 0.782 84 K HN -0.017 nan 8.250 nan 0.000 0.485 85 R N 0.391 121.056 120.500 0.275 0.000 2.546 85 R HA 0.162 4.507 4.340 0.008 0.000 0.320 85 R C 1.029 177.512 176.300 0.306 0.000 1.021 85 R CA -0.158 56.179 56.100 0.395 0.000 1.088 85 R CB 0.334 30.906 30.300 0.454 0.000 1.278 85 R HN 0.036 nan 8.270 nan 0.000 0.557 86 K N 0.933 121.440 120.400 0.178 0.000 2.127 86 K HA -0.161 4.164 4.320 0.008 0.000 0.208 86 K C 1.297 177.956 176.600 0.097 0.000 1.047 86 K CA 1.438 57.794 56.287 0.114 0.000 0.927 86 K CB -0.005 32.522 32.500 0.045 0.000 0.716 86 K HN 0.155 nan 8.250 nan 0.000 0.450 87 N N 0.129 118.841 118.700 0.020 0.000 2.244 87 N HA -0.105 4.640 4.740 0.008 0.000 0.183 87 N C 1.621 177.032 175.510 -0.164 0.000 1.016 87 N CA 1.118 54.126 53.050 -0.069 0.000 0.866 87 N CB -0.218 38.135 38.487 -0.223 0.000 0.980 87 N HN 0.089 nan 8.380 nan 0.000 0.430 88 F N 1.465 121.331 119.950 -0.140 0.000 2.039 88 F HA 0.005 4.537 4.527 0.009 0.000 0.294 88 F C 2.443 178.076 175.800 -0.278 0.000 1.130 88 F CA 1.041 58.783 58.000 -0.430 0.000 1.189 88 F CB -0.955 37.481 39.000 -0.940 0.000 0.983 88 F HN -0.028 nan 8.300 nan 0.000 0.471 89 A N -1.515 121.414 122.820 0.182 0.000 2.186 89 A HA -0.241 4.084 4.320 0.008 0.000 0.219 89 A C 2.007 179.734 177.584 0.237 0.000 1.159 89 A CA 1.873 54.100 52.037 0.317 0.000 0.680 89 A CB -1.317 17.898 19.000 0.358 0.000 0.787 89 A HN 0.682 nan 8.150 nan 0.000 0.467 90 H N -0.957 118.144 119.070 0.051 0.000 2.306 90 H HA 0.102 4.663 4.556 0.008 0.000 0.307 90 H C 1.168 176.503 175.328 0.012 0.000 1.061 90 H CA 0.691 56.749 56.048 0.018 0.000 1.359 90 H CB -0.039 29.712 29.762 -0.018 0.000 1.407 90 H HN 0.469 nan 8.280 nan 0.000 0.517 91 S N 0.515 116.171 115.700 -0.074 0.000 2.549 91 S HA 0.006 4.481 4.470 0.008 0.000 0.286 91 S C 0.608 175.201 174.600 -0.012 0.000 1.314 91 S CA -0.249 57.862 58.200 -0.148 0.000 1.062 91 S CB 0.585 63.690 63.200 -0.159 0.000 0.865 91 S HN 0.456 nan 8.310 nan 0.000 0.498 92 K N 4.247 124.641 120.400 -0.010 0.000 2.372 92 K HA 0.246 4.571 4.320 0.008 0.000 0.200 92 K C 1.155 177.785 176.600 0.050 0.000 1.022 92 K CA -0.023 56.292 56.287 0.047 0.000 1.125 92 K CB 0.075 32.603 32.500 0.046 0.000 0.855 92 K HN 0.599 nan 8.250 nan 0.000 0.524 93 L N 0.419 121.657 121.223 0.026 0.000 2.313 93 L HA -0.020 4.325 4.340 0.008 0.000 0.214 93 L C 0.373 177.287 176.870 0.073 0.000 1.119 93 L CA 0.949 55.810 54.840 0.035 0.000 0.809 93 L CB 0.226 42.290 42.059 0.010 0.000 0.933 93 L HN -0.029 nan 8.230 nan 0.000 0.449 94 T N -1.149 113.462 114.554 0.095 0.000 2.906 94 T HA 0.193 4.548 4.350 0.008 0.000 0.302 94 T C 0.742 175.573 174.700 0.218 0.000 1.002 94 T CA -0.335 61.853 62.100 0.148 0.000 0.988 94 T CB 1.466 70.425 68.868 0.151 0.000 0.972 94 T HN 0.131 nan 8.240 nan 0.000 0.447 95 T N -0.463 114.223 114.554 0.219 0.000 3.092 95 T HA 0.583 4.938 4.350 0.008 0.000 0.258 95 T C 0.504 175.332 174.700 0.214 0.000 1.031 95 T CA -0.345 61.908 62.100 0.255 0.000 0.925 95 T CB 0.308 69.300 68.868 0.206 0.000 1.036 95 T HN 0.578 nan 8.240 nan 0.000 0.544 96 A N 1.211 124.125 122.820 0.156 0.000 2.353 96 A HA 0.767 5.092 4.320 0.008 0.000 0.299 96 A C -1.016 176.530 177.584 -0.064 0.000 1.089 96 A CA -1.102 50.853 52.037 -0.137 0.000 0.736 96 A CB 0.846 19.678 19.000 -0.279 0.000 1.195 96 A HN 0.677 nan 8.150 nan 0.000 0.447 97 Y N -0.473 119.640 120.300 -0.312 0.000 2.750 97 Y HA 0.738 5.294 4.550 0.010 0.000 0.335 97 Y C -0.616 175.031 175.900 -0.423 0.000 1.252 97 Y CA -1.278 56.631 58.100 -0.318 0.000 1.064 97 Y CB 0.859 39.119 38.460 -0.333 0.000 1.321 97 Y HN 0.692 nan 8.280 nan 0.000 0.451 98 R N 1.466 121.727 120.500 -0.397 0.000 2.308 98 R HA 0.479 4.824 4.340 0.008 0.000 0.305 98 R C -0.444 175.632 176.300 -0.374 0.000 1.053 98 R CA -0.321 55.427 56.100 -0.588 0.000 0.957 98 R CB 0.613 30.257 30.300 -1.093 0.000 1.022 98 R HN 0.986 nan 8.270 nan 0.000 0.461 99 L N 3.790 124.808 121.223 -0.341 0.000 2.354 99 L HA 0.275 4.620 4.340 0.008 0.000 0.212 99 L C 0.068 177.005 176.870 0.112 0.000 1.091 99 L CA 0.320 55.094 54.840 -0.109 0.000 0.828 99 L CB 0.191 42.116 42.059 -0.224 0.000 0.973 99 L HN 0.515 nan 8.230 nan 0.000 0.461 100 F N -0.102 119.756 119.950 -0.153 0.000 2.588 100 F HA 0.354 4.886 4.527 0.010 0.000 0.314 100 F C -0.716 175.019 175.800 -0.107 0.000 1.134 100 F CA -0.972 57.018 58.000 -0.017 0.000 0.961 100 F CB 1.387 40.461 39.000 0.122 0.000 1.239 100 F HN -0.267 nan 8.300 nan 0.000 0.448 101 N N 5.210 123.711 118.700 -0.332 0.000 2.790 101 N HA 0.309 5.054 4.740 0.008 0.000 0.256 101 N C -0.261 175.115 175.510 -0.224 0.000 1.409 101 N CA -0.053 52.873 53.050 -0.206 0.000 0.799 101 N CB 0.424 38.799 38.487 -0.187 0.000 1.170 101 N HN 0.814 nan 8.380 nan 0.000 0.507 102 Q N -0.082 119.647 119.800 -0.118 0.000 2.174 102 Q HA -0.335 4.010 4.340 0.008 0.000 0.427 102 Q C 0.257 176.075 176.000 -0.303 0.000 0.692 102 Q CA 2.366 58.034 55.803 -0.226 0.000 0.909 102 Q CB -0.953 27.546 28.738 -0.399 0.000 3.026 102 Q HN 0.741 nan 8.270 nan 0.000 0.891 103 D N 0.285 120.451 120.400 -0.390 0.000 2.350 103 D HA -0.033 4.611 4.640 0.008 0.000 0.216 103 D C 1.633 177.857 176.300 -0.126 0.000 0.968 103 D CA 1.387 55.258 54.000 -0.214 0.000 0.894 103 D CB -0.786 40.000 40.800 -0.023 0.000 0.909 103 D HN 0.556 nan 8.370 nan 0.000 0.520 104 G N 0.264 108.971 108.800 -0.154 0.000 2.471 104 G HA2 -0.179 3.786 3.960 0.008 0.000 0.219 104 G HA3 -0.179 3.786 3.960 0.008 0.000 0.219 104 G C 0.953 175.728 174.900 -0.210 0.000 1.125 104 G CA 0.451 45.470 45.100 -0.135 0.000 0.775 104 G HN 0.228 nan 8.290 nan 0.000 0.548 105 D N -0.179 119.994 120.400 -0.379 0.000 2.593 105 D HA 0.268 4.913 4.640 0.008 0.000 0.241 105 D C 0.686 176.858 176.300 -0.213 0.000 1.257 105 D CA -0.040 53.671 54.000 -0.482 0.000 0.828 105 D CB 0.568 40.626 40.800 -1.237 0.000 1.049 105 D HN 0.054 nan 8.370 nan 0.000 0.490 106 S N 0.079 115.732 115.700 -0.079 0.000 3.586 106 S HA -0.250 4.225 4.470 0.008 0.000 0.309 106 S C -0.118 174.663 174.600 0.302 0.000 1.195 106 S CA 0.315 58.563 58.200 0.079 0.000 0.895 106 S CB -1.514 61.718 63.200 0.055 0.000 0.983 106 S HN 0.471 nan 8.310 nan 0.000 0.563 107 F N 0.956 120.980 119.950 0.124 0.000 3.358 107 F HA 0.499 5.030 4.527 0.007 0.000 0.396 107 F C 0.403 176.195 175.800 -0.015 0.000 1.225 107 F CA 0.023 58.163 58.000 0.234 0.000 1.280 107 F CB 0.133 39.434 39.000 0.502 0.000 2.012 107 F HN 0.109 nan 8.300 nan 0.000 0.685 108 G N 1.368 109.638 108.800 -0.884 0.000 2.614 108 G HA2 0.412 4.377 3.960 0.008 0.000 0.239 108 G HA3 0.412 4.377 3.960 0.008 0.000 0.239 108 G C 0.926 175.164 174.900 -1.103 0.000 1.240 108 G CA 0.404 44.405 45.100 -1.832 0.000 0.842 108 G HN 1.736 nan 8.290 nan 0.000 0.584 109 G N -1.463 106.977 108.800 -0.600 0.000 2.213 109 G HA2 -0.124 3.841 3.960 0.008 0.000 0.236 109 G HA3 -0.124 3.841 3.960 0.008 0.000 0.236 109 G C 0.086 175.201 174.900 0.358 0.000 0.991 109 G CA 0.386 45.567 45.100 0.135 0.000 0.629 109 G HN 1.522 nan 8.290 nan 0.000 0.517 110 V N 1.417 121.495 119.914 0.274 0.000 2.709 110 V HA 0.821 4.946 4.120 0.008 0.000 0.308 110 V C 0.170 176.436 176.094 0.287 0.000 1.062 110 V CA 0.062 62.593 62.300 0.385 0.000 0.901 110 V CB 1.956 34.088 31.823 0.515 0.000 1.003 110 V HN 1.014 nan 8.190 nan 0.000 0.425 111 T N 2.158 116.818 114.554 0.177 0.000 2.906 111 T HA 0.875 5.230 4.350 0.008 0.000 0.295 111 T C -0.994 173.615 174.700 -0.152 0.000 1.061 111 T CA -0.659 61.495 62.100 0.089 0.000 1.000 111 T CB 1.956 70.879 68.868 0.091 0.000 1.103 111 T HN 0.420 nan 8.240 nan 0.000 0.486 112 I N 1.863 122.282 120.570 -0.252 0.000 2.571 112 I HA 0.413 4.588 4.170 0.008 0.000 0.289 112 I C -1.177 174.631 176.117 -0.515 0.000 1.115 112 I CA -0.855 60.079 61.300 -0.610 0.000 1.045 112 I CB 2.195 39.630 38.000 -0.941 0.000 1.238 112 I HN 0.647 nan 8.210 nan 0.000 0.424 113 D N 4.543 124.636 120.400 -0.510 0.000 2.340 113 D HA 0.477 5.122 4.640 0.008 0.000 0.240 113 D C -0.854 175.136 176.300 -0.518 0.000 1.001 113 D CA -0.187 53.530 54.000 -0.472 0.000 0.888 113 D CB 2.746 43.375 40.800 -0.285 0.000 1.310 113 D HN 0.594 nan 8.370 nan 0.000 0.474 114 C N 0.659 119.580 119.300 -0.632 0.000 2.351 114 C HA 0.686 5.151 4.460 0.008 0.000 0.326 114 C C -0.852 173.898 174.990 -0.399 0.000 1.272 114 C CA -0.801 57.895 59.018 -0.537 0.000 1.650 114 C CB -0.835 26.569 27.740 -0.561 0.000 2.257 114 C HN 0.526 nan 8.230 nan 0.000 0.505 115 Y N 3.993 124.245 120.300 -0.080 0.000 2.749 115 Y HA 0.567 5.122 4.550 0.010 0.000 0.343 115 Y C 1.204 177.279 175.900 0.292 0.000 1.015 115 Y CA 1.226 59.403 58.100 0.129 0.000 1.270 115 Y CB 1.248 39.830 38.460 0.204 0.000 1.097 115 Y HN 1.454 nan 8.280 nan 0.000 0.571 116 G N 1.818 110.813 108.800 0.325 0.000 2.565 116 G HA2 -0.353 3.612 3.960 0.008 0.000 0.295 116 G HA3 -0.353 3.612 3.960 0.008 0.000 0.295 116 G C 0.694 175.744 174.900 0.249 0.000 1.165 116 G CA 0.622 45.898 45.100 0.293 0.000 0.977 116 G HN 0.488 nan 8.290 nan 0.000 0.546 117 D N 0.846 121.319 120.400 0.122 0.000 2.339 117 D HA 0.316 4.961 4.640 0.008 0.000 0.217 117 D C 0.384 176.555 176.300 -0.215 0.000 1.050 117 D CA 0.603 54.565 54.000 -0.063 0.000 0.856 117 D CB 0.144 40.742 40.800 -0.337 0.000 0.922 117 D HN 0.167 nan 8.370 nan 0.000 0.518 118 F N 0.296 120.340 119.950 0.157 0.000 2.579 118 F HA 0.347 4.879 4.527 0.008 0.000 0.324 118 F C 0.378 176.057 175.800 -0.201 0.000 1.058 118 F CA -1.355 56.672 58.000 0.045 0.000 0.944 118 F CB 1.619 40.667 39.000 0.080 0.000 1.245 118 F HN -0.345 nan 8.300 nan 0.000 0.477 119 V N 0.817 120.614 119.914 -0.195 0.000 2.919 119 V HA 0.815 4.940 4.120 0.008 0.000 0.316 119 V C -1.524 174.437 176.094 -0.223 0.000 1.077 119 V CA -0.995 61.011 62.300 -0.490 0.000 0.977 119 V CB 1.958 33.226 31.823 -0.925 0.000 1.039 119 V HN 0.655 nan 8.190 nan 0.000 0.441 120 L N 2.913 123.948 121.223 -0.312 0.000 2.406 120 L HA 0.688 5.033 4.340 0.008 0.000 0.270 120 L C -1.119 175.517 176.870 -0.391 0.000 0.982 120 L CA -0.208 54.520 54.840 -0.187 0.000 0.843 120 L CB 1.204 43.217 42.059 -0.078 0.000 1.225 120 L HN 0.664 nan 8.230 nan 0.000 0.412 121 F N 2.564 122.252 119.950 -0.437 0.000 2.385 121 F HA 0.606 5.140 4.527 0.012 0.000 0.336 121 F C 0.711 176.098 175.800 -0.688 0.000 1.100 121 F CA 0.048 57.646 58.000 -0.671 0.000 1.116 121 F CB 1.845 40.353 39.000 -0.820 0.000 1.166 121 F HN 0.419 nan 8.300 nan 0.000 0.511 122 S N 2.348 117.724 115.700 -0.541 0.000 2.647 122 S HA 0.371 4.846 4.470 0.008 0.000 0.300 122 S C -1.627 172.815 174.600 -0.263 0.000 1.129 122 S CA -0.728 57.254 58.200 -0.363 0.000 1.029 122 S CB 0.615 63.763 63.200 -0.085 0.000 1.007 122 S HN 0.510 nan 8.310 nan 0.000 0.484 123 W N 2.790 124.245 121.300 0.259 0.000 2.314 123 W HA 0.423 5.087 4.660 0.007 0.000 0.310 123 W C -0.060 176.699 176.519 0.400 0.000 1.075 123 W CA -0.737 56.853 57.345 0.409 0.000 1.253 123 W CB 0.305 30.063 29.460 0.497 0.000 1.238 123 W HN 0.743 nan 8.180 nan 0.000 0.440 124 Y N 1.798 122.414 120.300 0.527 0.000 2.482 124 Y HA 0.044 4.600 4.550 0.010 0.000 0.270 124 Y C 0.411 176.554 175.900 0.405 0.000 1.152 124 Y CA -0.258 58.110 58.100 0.447 0.000 1.292 124 Y CB -0.324 38.345 38.460 0.349 0.000 1.070 124 Y HN 0.402 nan 8.280 nan 0.000 0.528 125 N N -3.158 115.759 118.700 0.362 0.000 2.591 125 N HA 0.155 4.900 4.740 0.008 0.000 0.263 125 N C 0.390 175.498 175.510 -0.670 0.000 1.308 125 N CA -0.095 52.909 53.050 -0.077 0.000 0.837 125 N CB 0.765 39.408 38.487 0.261 0.000 1.548 125 N HN -0.167 nan 8.380 nan 0.000 0.493 126 S N -0.295 114.881 115.700 -0.874 0.000 2.399 126 S HA -0.165 4.310 4.470 0.008 0.000 0.231 126 S C 1.366 175.866 174.600 -0.166 0.000 1.022 126 S CA 0.550 58.340 58.200 -0.683 0.000 0.983 126 S CB -0.718 62.297 63.200 -0.308 0.000 0.803 126 S HN 0.515 nan 8.310 nan 0.000 0.480 127 F N 3.876 123.732 119.950 -0.156 0.000 2.075 127 F HA -0.095 4.438 4.527 0.011 0.000 0.297 127 F C 2.425 178.118 175.800 -0.178 0.000 1.113 127 F CA 1.729 59.647 58.000 -0.137 0.000 1.218 127 F CB -0.723 38.190 39.000 -0.145 0.000 0.984 127 F HN 0.149 nan 8.300 nan 0.000 0.472 128 V N -1.280 118.534 119.914 -0.167 0.000 2.490 128 V HA -0.279 3.846 4.120 0.008 0.000 0.250 128 V C 2.221 178.078 176.094 -0.395 0.000 1.061 128 V CA 1.956 64.143 62.300 -0.188 0.000 1.064 128 V CB -1.994 30.009 31.823 0.299 0.000 0.670 128 V HN 0.518 nan 8.190 nan 0.000 0.461 129 Y N 2.890 122.936 120.300 -0.423 0.000 2.181 129 Y HA -0.226 4.324 4.550 -0.001 0.000 0.288 129 Y C 2.859 178.437 175.900 -0.537 0.000 1.146 129 Y CA 2.326 60.076 58.100 -0.584 0.000 1.164 129 Y CB -0.463 37.890 38.460 -0.179 0.000 0.982 129 Y HN 0.582 nan 8.280 nan 0.000 0.515 130 Q N 0.434 119.961 119.800 -0.456 0.000 2.224 130 Q HA -0.120 4.225 4.340 0.008 0.000 0.203 130 Q C 1.376 177.059 176.000 -0.528 0.000 0.970 130 Q CA 1.962 57.490 55.803 -0.458 0.000 0.865 130 Q CB -0.698 27.868 28.738 -0.285 0.000 0.922 130 Q HN 0.735 nan 8.270 nan 0.000 0.445 131 I N -1.364 118.832 120.570 -0.623 0.000 3.889 131 I HA 0.240 4.415 4.170 0.008 0.000 0.332 131 I C 1.698 177.492 176.117 -0.539 0.000 1.493 131 I CA -0.647 60.344 61.300 -0.515 0.000 1.158 131 I CB 0.127 37.831 38.000 -0.493 0.000 1.117 131 I HN 0.031 nan 8.210 nan 0.000 0.411 132 R N -0.172 119.896 120.500 -0.720 0.000 2.189 132 R HA -0.086 4.259 4.340 0.008 0.000 0.223 132 R C 0.655 176.659 176.300 -0.495 0.000 1.092 132 R CA 1.252 56.861 56.100 -0.817 0.000 0.989 132 R CB -0.501 28.946 30.300 -1.421 0.000 0.876 132 R HN 0.281 nan 8.270 nan 0.000 0.457 133 D N 1.964 122.127 120.400 -0.395 0.000 2.117 133 D HA -0.182 4.463 4.640 0.008 0.000 0.197 133 D C 1.933 178.126 176.300 -0.179 0.000 0.987 133 D CA 1.880 55.727 54.000 -0.255 0.000 0.829 133 D CB -0.159 40.514 40.800 -0.211 0.000 0.961 133 D HN 0.650 nan 8.370 nan 0.000 0.460 134 E N 0.576 120.673 120.200 -0.172 0.000 2.107 134 E HA -0.102 4.253 4.350 0.008 0.000 0.191 134 E C 2.327 178.869 176.600 -0.096 0.000 0.982 134 E CA 0.545 56.901 56.400 -0.074 0.000 0.809 134 E CB -0.416 29.287 29.700 0.004 0.000 0.756 134 E HN 0.263 nan 8.360 nan 0.000 0.459 135 I N 1.605 121.976 120.570 -0.330 0.000 2.163 135 I HA -0.258 3.917 4.170 0.008 0.000 0.243 135 I C 2.511 178.689 176.117 0.101 0.000 1.085 135 I CA 1.031 62.099 61.300 -0.386 0.000 1.347 135 I CB -0.244 37.489 38.000 -0.445 0.000 1.044 135 I HN 0.022 nan 8.210 nan 0.000 0.408 136 V N 1.062 120.973 119.914 -0.006 0.000 2.343 136 V HA -0.286 3.839 4.120 0.008 0.000 0.247 136 V C 2.743 178.901 176.094 0.106 0.000 1.051 136 V CA 1.912 64.218 62.300 0.010 0.000 1.036 136 V CB -1.080 30.630 31.823 -0.190 0.000 0.654 136 V HN 0.496 nan 8.190 nan 0.000 0.451 137 A N 0.210 123.046 122.820 0.026 0.000 1.892 137 A HA -0.203 4.122 4.320 0.008 0.000 0.218 137 A C 2.436 180.089 177.584 0.115 0.000 1.188 137 A CA 2.411 54.462 52.037 0.024 0.000 0.631 137 A CB -0.872 18.128 19.000 0.001 0.000 0.822 137 A HN 0.594 nan 8.150 nan 0.000 0.447 138 A N -1.515 121.435 122.820 0.216 0.000 1.902 138 A HA -0.027 4.298 4.320 0.008 0.000 0.217 138 A C 2.070 179.897 177.584 0.405 0.000 1.181 138 A CA 1.579 53.809 52.037 0.323 0.000 0.623 138 A CB -0.684 18.584 19.000 0.446 0.000 0.818 138 A HN 0.684 nan 8.150 nan 0.000 0.443 139 F N 0.672 120.791 119.950 0.281 0.000 2.102 139 F HA -0.141 4.392 4.527 0.009 0.000 0.298 139 F C 2.392 178.280 175.800 0.146 0.000 1.105 139 F CA 1.813 59.836 58.000 0.039 0.000 1.239 139 F CB -0.177 38.762 39.000 -0.102 0.000 0.991 139 F HN 0.100 nan 8.300 nan 0.000 0.474 140 R N -0.124 120.521 120.500 0.240 0.000 2.159 140 R HA -0.219 4.126 4.340 0.008 0.000 0.237 140 R C 2.279 178.568 176.300 -0.019 0.000 1.131 140 R CA 1.594 57.739 56.100 0.075 0.000 0.982 140 R CB -0.558 29.670 30.300 -0.120 0.000 0.868 140 R HN 0.499 nan 8.270 nan 0.000 0.453 141 Q N 0.623 120.418 119.800 -0.009 0.000 2.083 141 Q HA -0.092 4.253 4.340 0.008 0.000 0.198 141 Q C 1.899 177.842 176.000 -0.094 0.000 0.969 141 Q CA 1.169 56.950 55.803 -0.035 0.000 0.838 141 Q CB 0.312 29.049 28.738 -0.001 0.000 0.900 141 Q HN 0.173 nan 8.270 nan 0.000 0.436 142 V N -0.149 119.687 119.914 -0.131 0.000 2.453 142 V HA -0.150 3.975 4.120 0.008 0.000 0.247 142 V C 0.320 176.122 176.094 -0.486 0.000 1.048 142 V CA 1.249 63.384 62.300 -0.275 0.000 1.049 142 V CB -0.239 31.457 31.823 -0.212 0.000 0.672 142 V HN 0.302 nan 8.190 nan 0.000 0.457 143 Y N 0.806 120.860 120.300 -0.411 0.000 2.747 143 Y HA 0.356 4.911 4.550 0.008 0.000 0.362 143 Y C -1.569 174.243 175.900 -0.147 0.000 1.026 143 Y CA -2.263 55.635 58.100 -0.337 0.000 1.135 143 Y CB 0.935 39.088 38.460 -0.512 0.000 1.175 143 Y HN 0.158 nan 8.280 nan 0.000 0.643 144 P HA -0.053 nan 4.420 nan 0.000 0.233 144 P C 0.197 177.502 177.300 0.008 0.000 1.167 144 P CA 1.050 64.149 63.100 -0.001 0.000 0.770 144 P CB 0.609 32.280 31.700 -0.049 0.000 0.837 145 N N -0.578 118.081 118.700 -0.068 0.000 2.322 145 N HA 0.079 4.824 4.740 0.008 0.000 0.194 145 N C 0.184 175.598 175.510 -0.160 0.000 1.126 145 N CA 0.096 53.068 53.050 -0.129 0.000 0.845 145 N CB -0.376 37.997 38.487 -0.190 0.000 0.976 145 N HN 0.151 nan 8.380 nan 0.000 0.475 146 F N 0.625 120.620 119.950 0.076 0.000 2.418 146 F HA 0.177 4.709 4.527 0.009 0.000 0.341 146 F C 1.908 177.696 175.800 -0.020 0.000 1.120 146 F CA -0.457 57.558 58.000 0.024 0.000 1.232 146 F CB 0.931 40.007 39.000 0.126 0.000 1.175 146 F HN -0.165 nan 8.300 nan 0.000 0.569 147 L N 1.522 122.723 121.223 -0.036 0.000 2.240 147 L HA 0.206 4.551 4.340 0.008 0.000 0.211 147 L C 1.120 178.003 176.870 0.020 0.000 1.106 147 L CA 0.695 55.442 54.840 -0.155 0.000 0.793 147 L CB -0.663 41.094 42.059 -0.502 0.000 0.927 147 L HN 0.747 nan 8.230 nan 0.000 0.446 148 G N -1.178 107.652 108.800 0.051 0.000 2.559 148 G HA2 0.684 4.648 3.960 0.008 0.000 0.291 148 G HA3 0.684 4.648 3.960 0.008 0.000 0.291 148 G C -2.177 172.785 174.900 0.102 0.000 1.424 148 G CA 0.123 45.408 45.100 0.309 0.000 0.786 148 G HN 0.065 nan 8.290 nan 0.000 0.485 149 A N -0.862 121.749 122.820 -0.349 0.000 2.572 149 A HA 0.893 5.218 4.320 0.008 0.000 0.295 149 A C -1.931 175.320 177.584 -0.556 0.000 1.072 149 A CA -0.629 51.111 52.037 -0.497 0.000 0.691 149 A CB 1.346 19.654 19.000 -1.152 0.000 1.291 149 A HN 0.871 nan 8.150 nan 0.000 0.404 150 Y N 0.010 120.228 120.300 -0.136 0.000 2.634 150 Y HA 0.617 5.172 4.550 0.007 0.000 0.340 150 Y C 0.262 176.137 175.900 -0.043 0.000 1.058 150 Y CA -0.393 57.663 58.100 -0.073 0.000 1.081 150 Y CB 2.199 40.632 38.460 -0.045 0.000 1.295 150 Y HN 0.821 nan 8.280 nan 0.000 0.487 151 E N 0.727 121.017 120.200 0.150 0.000 2.356 151 E HA 0.559 4.914 4.350 0.008 0.000 0.275 151 E C -1.816 174.832 176.600 0.079 0.000 0.904 151 E CA -1.346 55.115 56.400 0.102 0.000 0.757 151 E CB 2.272 32.128 29.700 0.260 0.000 1.232 151 E HN 0.195 nan 8.360 nan 0.000 0.442 152 K N 2.398 122.785 120.400 -0.020 0.000 2.270 152 K HA 0.436 4.761 4.320 0.008 0.000 0.255 152 K C -0.627 175.967 176.600 -0.011 0.000 0.936 152 K CA -0.953 55.312 56.287 -0.038 0.000 0.809 152 K CB 1.558 33.996 32.500 -0.104 0.000 1.131 152 K HN 0.547 nan 8.250 nan 0.000 0.427 153 I N 3.763 124.292 120.570 -0.069 0.000 2.297 153 I HA 0.228 4.403 4.170 0.008 0.000 0.291 153 I C 0.890 176.832 176.117 -0.291 0.000 1.033 153 I CA -0.360 60.809 61.300 -0.218 0.000 1.253 153 I CB 0.521 38.208 38.000 -0.522 0.000 1.396 153 I HN 0.285 nan 8.210 nan 0.000 0.476 154 R N 6.879 127.276 120.500 -0.172 0.000 2.831 154 R HA 0.314 4.659 4.340 0.008 0.000 0.337 154 R C -0.591 175.739 176.300 0.051 0.000 1.200 154 R CA -0.044 55.954 56.100 -0.170 0.000 1.088 154 R CB -0.099 29.912 30.300 -0.482 0.000 1.397 154 R HN 0.553 nan 8.270 nan 0.000 0.581 161 V N -2.372 117.494 119.914 -0.080 0.000 3.621 161 V HA 0.405 4.530 4.120 0.008 0.000 0.263 161 V C 0.637 176.702 176.094 -0.048 0.000 1.272 161 V CA 0.509 62.747 62.300 -0.103 0.000 1.080 161 V CB 0.903 32.669 31.823 -0.095 0.000 0.816 161 V HN 0.505 nan 8.190 nan 0.000 0.451 162 S N 0.062 115.760 115.700 -0.005 0.000 2.541 162 S HA 0.899 5.374 4.470 0.008 0.000 0.280 162 S C -0.738 173.916 174.600 0.091 0.000 1.112 162 S CA 0.316 58.541 58.200 0.043 0.000 0.925 162 S CB 1.741 64.959 63.200 0.030 0.000 1.067 162 S HN 1.420 nan 8.310 nan 0.000 0.479 163 A N 2.378 125.290 122.820 0.153 0.000 2.605 163 A HA 0.584 4.909 4.320 0.008 0.000 0.294 163 A C -1.341 176.361 177.584 0.197 0.000 1.062 163 A CA -0.716 51.423 52.037 0.170 0.000 0.682 163 A CB 0.708 19.776 19.000 0.113 0.000 1.278 163 A HN 1.022 nan 8.150 nan 0.000 0.410 164 H N 0.835 119.915 119.070 0.017 0.000 2.764 164 H HA 0.446 5.004 4.556 0.003 0.000 0.341 164 H C 0.462 175.633 175.328 -0.261 0.000 1.072 164 H CA 0.403 56.219 56.048 -0.388 0.000 1.444 164 H CB 0.984 30.557 29.762 -0.315 0.000 1.458 164 H HN 0.590 nan 8.280 nan 0.000 0.572 165 L N 5.094 125.788 121.223 -0.882 0.000 2.435 165 L HA 0.257 4.602 4.340 0.008 0.000 0.195 165 L C -0.784 175.780 176.870 -0.511 0.000 1.072 165 L CA 0.874 55.387 54.840 -0.544 0.000 0.833 165 L CB -0.121 41.700 42.059 -0.397 0.000 1.081 165 L HN 0.778 nan 8.230 nan 0.000 0.485 166 Y N -2.587 117.307 120.300 -0.677 0.000 2.656 166 Y HA 0.643 5.196 4.550 0.005 0.000 0.334 166 Y C 0.102 175.912 175.900 -0.151 0.000 1.179 166 Y CA -1.273 56.617 58.100 -0.349 0.000 1.050 166 Y CB 0.039 38.403 38.460 -0.160 0.000 1.308 166 Y HN 0.338 nan 8.280 nan 0.000 0.456 167 G N 1.355 110.384 108.800 0.383 0.000 2.562 167 G HA2 -0.183 3.782 3.960 0.008 0.000 0.250 167 G HA3 -0.183 3.782 3.960 0.008 0.000 0.250 167 G C -0.747 174.377 174.900 0.372 0.000 1.269 167 G CA -0.008 45.316 45.100 0.374 0.000 0.919 167 G HN 0.999 nan 8.290 nan 0.000 0.574 168 Q N 0.354 120.351 119.800 0.329 0.000 2.443 168 Q HA 0.400 4.745 4.340 0.008 0.000 0.232 168 Q C 0.367 176.546 176.000 0.299 0.000 1.026 168 Q CA -0.186 55.787 55.803 0.284 0.000 0.924 168 Q CB 0.578 29.484 28.738 0.280 0.000 1.256 168 Q HN 0.512 nan 8.270 nan 0.000 0.519 169 E N -0.032 120.188 120.200 0.034 0.000 2.283 169 E HA 0.454 4.809 4.350 0.008 0.000 0.271 169 E C -1.066 175.492 176.600 -0.070 0.000 1.031 169 E CA -0.319 55.989 56.400 -0.153 0.000 0.868 169 E CB 1.596 31.160 29.700 -0.226 0.000 1.094 169 E HN 0.611 nan 8.360 nan 0.000 0.401 170 A N 2.937 125.571 122.820 -0.308 0.000 2.294 170 A HA 0.618 4.943 4.320 0.008 0.000 0.330 170 A C -2.312 175.096 177.584 -0.293 0.000 1.133 170 A CA -1.487 50.066 52.037 -0.807 0.000 0.836 170 A CB 0.318 18.401 19.000 -1.528 0.000 1.190 170 A HN 0.316 nan 8.150 nan 0.000 0.492 171 P HA 0.104 nan 4.420 nan 0.000 0.269 171 P C 0.502 177.823 177.300 0.035 0.000 1.209 171 P CA -0.156 62.943 63.100 -0.001 0.000 0.776 171 P CB 0.563 32.316 31.700 0.089 0.000 0.876 172 E N 0.715 120.913 120.200 -0.003 0.000 2.171 172 E HA -0.176 4.179 4.350 0.008 0.000 0.197 172 E C 0.162 176.762 176.600 -0.000 0.000 0.997 172 E CA 1.530 57.909 56.400 -0.036 0.000 0.810 172 E CB 0.084 29.749 29.700 -0.058 0.000 0.738 172 E HN 0.584 nan 8.360 nan 0.000 0.467 173 Q N -0.932 118.898 119.800 0.050 0.000 2.315 173 Q HA 0.478 4.823 4.340 0.008 0.000 0.273 173 Q C -0.978 175.099 176.000 0.128 0.000 1.053 173 Q CA -0.577 55.239 55.803 0.022 0.000 0.817 173 Q CB 2.162 30.895 28.738 -0.010 0.000 1.326 173 Q HN -0.004 nan 8.270 nan 0.000 0.423 174 F N -0.828 119.126 119.950 0.007 0.000 2.711 174 F HA 0.696 5.227 4.527 0.006 0.000 0.313 174 F C -1.896 173.943 175.800 0.065 0.000 1.141 174 F CA -1.370 56.650 58.000 0.033 0.000 0.941 174 F CB 0.998 40.022 39.000 0.040 0.000 1.349 174 F HN 0.294 nan 8.300 nan 0.000 0.464 175 L N 2.362 123.759 121.223 0.290 0.000 2.343 175 L HA 0.731 5.076 4.340 0.008 0.000 0.275 175 L C -0.441 176.616 176.870 0.311 0.000 1.056 175 L CA -1.077 53.877 54.840 0.190 0.000 0.804 175 L CB 1.661 43.802 42.059 0.136 0.000 1.203 175 L HN 0.735 nan 8.230 nan 0.000 0.440 176 I N -0.068 120.639 120.570 0.228 0.000 3.239 176 I HA 0.684 4.859 4.170 0.008 0.000 0.314 176 I C -1.259 174.975 176.117 0.194 0.000 1.126 176 I CA -0.943 60.512 61.300 0.258 0.000 0.973 176 I CB 1.769 39.936 38.000 0.280 0.000 1.252 176 I HN 0.300 nan 8.210 nan 0.000 0.463 177 L N 1.559 122.890 121.223 0.180 0.000 2.346 177 L HA 0.681 5.026 4.340 0.008 0.000 0.274 177 L C -0.827 176.151 176.870 0.179 0.000 1.007 177 L CA 0.014 54.944 54.840 0.150 0.000 0.818 177 L CB 1.542 43.667 42.059 0.109 0.000 1.284 177 L HN 0.857 nan 8.230 nan 0.000 0.424 178 E N 3.342 123.672 120.200 0.216 0.000 2.287 178 E HA 0.295 4.650 4.350 0.008 0.000 0.274 178 E C -0.554 176.154 176.600 0.180 0.000 0.896 178 E CA -0.287 56.232 56.400 0.198 0.000 0.788 178 E CB 0.807 30.612 29.700 0.173 0.000 1.244 178 E HN 0.757 nan 8.360 nan 0.000 0.408 179 N N 2.825 121.593 118.700 0.113 0.000 2.741 179 N HA -0.273 4.472 4.740 0.008 0.000 0.250 179 N C 0.610 176.154 175.510 0.056 0.000 1.115 179 N CA 0.687 53.785 53.050 0.080 0.000 0.724 179 N CB -0.818 37.724 38.487 0.092 0.000 1.090 179 N HN 0.882 nan 8.380 nan 0.000 0.558 180 G N -0.505 108.327 108.800 0.054 0.000 2.179 180 G HA2 -0.302 3.663 3.960 0.008 0.000 0.260 180 G HA3 -0.302 3.663 3.960 0.008 0.000 0.260 180 G C 0.174 175.071 174.900 -0.006 0.000 0.977 180 G CA 0.596 45.711 45.100 0.026 0.000 0.641 180 G HN 0.800 nan 8.290 nan 0.000 0.533 181 I N -2.230 118.322 120.570 -0.030 0.000 2.846 181 I HA 0.876 5.051 4.170 0.008 0.000 0.307 181 I C 0.076 176.041 176.117 -0.253 0.000 1.053 181 I CA -1.180 60.023 61.300 -0.162 0.000 1.050 181 I CB 2.136 39.985 38.000 -0.252 0.000 1.239 181 I HN -0.040 nan 8.210 nan 0.000 0.439 182 S N 2.225 117.717 115.700 -0.347 0.000 2.585 182 S HA 0.611 5.086 4.470 0.008 0.000 0.277 182 S C -1.208 173.044 174.600 -0.581 0.000 1.241 182 S CA -0.192 57.832 58.200 -0.294 0.000 1.041 182 S CB 0.650 63.751 63.200 -0.165 0.000 0.987 182 S HN 0.496 nan 8.310 nan 0.000 0.512 183 Y N 0.978 121.235 120.300 -0.071 0.000 2.470 183 Y HA 0.348 4.903 4.550 0.008 0.000 0.341 183 Y C 0.183 176.124 175.900 0.069 0.000 1.021 183 Y CA -0.928 57.113 58.100 -0.099 0.000 1.025 183 Y CB 1.315 39.607 38.460 -0.280 0.000 1.266 183 Y HN 0.574 nan 8.280 nan 0.000 0.448 184 N N 2.880 121.857 118.700 0.463 0.000 2.422 184 N HA 0.482 5.227 4.740 0.008 0.000 0.264 184 N C -1.121 174.396 175.510 0.012 0.000 1.063 184 N CA -0.012 53.113 53.050 0.124 0.000 0.959 184 N CB 1.124 39.608 38.487 -0.005 0.000 1.087 184 N HN 0.583 nan 8.380 nan 0.000 0.483 185 V N 0.927 120.678 119.914 -0.272 0.000 3.126 185 V HA 0.857 4.982 4.120 0.008 0.000 0.314 185 V C -1.073 174.648 176.094 -0.622 0.000 1.138 185 V CA -0.943 61.018 62.300 -0.566 0.000 1.034 185 V CB 1.566 32.994 31.823 -0.658 0.000 1.075 185 V HN 0.474 nan 8.190 nan 0.000 0.442 186 F N -0.545 119.052 119.950 -0.589 0.000 2.596 186 F HA 0.751 5.282 4.527 0.007 0.000 0.311 186 F C -0.257 175.226 175.800 -0.529 0.000 1.116 186 F CA -1.047 56.653 58.000 -0.501 0.000 0.957 186 F CB 1.544 40.351 39.000 -0.323 0.000 1.250 186 F HN 0.338 nan 8.300 nan 0.000 0.444 187 L N 1.161 122.138 121.223 -0.408 0.000 2.664 187 L HA 0.291 4.636 4.340 0.008 0.000 0.233 187 L C 0.624 177.205 176.870 -0.482 0.000 1.113 187 L CA 0.384 54.887 54.840 -0.562 0.000 0.896 187 L CB 0.034 41.648 42.059 -0.741 0.000 1.163 187 L HN 0.758 nan 8.230 nan 0.000 0.497 188 N N 0.106 118.609 118.700 -0.327 0.000 2.517 188 N HA 0.044 4.789 4.740 0.008 0.000 0.285 188 N C -0.923 174.562 175.510 -0.042 0.000 1.528 188 N CA -0.005 52.950 53.050 -0.158 0.000 0.892 188 N CB 0.413 38.819 38.487 -0.134 0.000 1.356 188 N HN -0.034 nan 8.380 nan 0.000 0.495 189 D N 0.229 120.643 120.400 0.022 0.000 2.378 189 D HA 0.527 5.172 4.640 0.008 0.000 0.265 189 D C 0.603 176.950 176.300 0.078 0.000 1.229 189 D CA 0.379 54.385 54.000 0.010 0.000 0.914 189 D CB 0.085 40.806 40.800 -0.132 0.000 1.140 189 D HN 0.419 nan 8.370 nan 0.000 0.516 190 G N 1.833 110.655 108.800 0.037 0.000 2.681 190 G HA2 -0.253 3.712 3.960 0.008 0.000 0.220 190 G HA3 -0.253 3.712 3.960 0.008 0.000 0.220 190 G C 0.744 175.669 174.900 0.042 0.000 1.353 190 G CA -0.121 45.009 45.100 0.049 0.000 0.872 190 G HN 0.458 nan 8.290 nan 0.000 0.557 191 L N 0.144 121.398 121.223 0.051 0.000 2.240 191 L HA 0.208 4.553 4.340 0.008 0.000 0.211 191 L C 1.925 178.783 176.870 -0.020 0.000 1.106 191 L CA 0.888 55.737 54.840 0.014 0.000 0.793 191 L CB -0.288 41.798 42.059 0.045 0.000 0.927 191 L HN 0.458 nan 8.230 nan 0.000 0.446 192 M N -1.099 118.516 119.600 0.025 0.000 2.471 192 M HA 0.151 4.636 4.480 0.008 0.000 0.309 192 M C 1.045 177.219 176.300 -0.209 0.000 1.186 192 M CA -0.060 55.168 55.300 -0.119 0.000 1.008 192 M CB 1.457 34.002 32.600 -0.091 0.000 1.551 192 M HN -0.080 nan 8.290 nan 0.000 0.477 193 T N -3.671 110.565 114.554 -0.530 0.000 3.084 193 T HA 0.415 4.770 4.350 0.008 0.000 0.270 193 T C 1.016 174.815 174.700 -1.502 0.000 1.008 193 T CA 0.275 61.768 62.100 -1.011 0.000 0.900 193 T CB 0.196 68.562 68.868 -0.836 0.000 1.084 193 T HN 1.052 nan 8.240 nan 0.000 0.538 194 G N 1.059 109.318 108.800 -0.903 0.000 2.213 194 G HA2 -0.147 3.818 3.960 0.008 0.000 0.236 194 G HA3 -0.147 3.818 3.960 0.008 0.000 0.236 194 G C -0.180 174.602 174.900 -0.197 0.000 0.991 194 G CA 0.028 44.778 45.100 -0.583 0.000 0.629 194 G HN 0.829 nan 8.290 nan 0.000 0.517 195 I N -1.068 119.370 120.570 -0.220 0.000 2.908 195 I HA 0.665 4.840 4.170 0.008 0.000 0.300 195 I C -1.482 174.418 176.117 -0.362 0.000 1.385 195 I CA -1.420 59.764 61.300 -0.193 0.000 1.004 195 I CB 1.493 39.329 38.000 -0.275 0.000 1.309 195 I HN -0.079 nan 8.210 nan 0.000 0.449 196 F N 6.742 126.611 119.950 -0.136 0.000 2.347 196 F HA 0.404 4.936 4.527 0.009 0.000 0.366 196 F C 0.923 176.614 175.800 -0.181 0.000 1.107 196 F CA -0.467 57.453 58.000 -0.133 0.000 1.058 196 F CB 1.352 40.247 39.000 -0.176 0.000 1.236 196 F HN 0.335 nan 8.300 nan 0.000 0.456 197 L N 1.584 122.819 121.223 0.020 0.000 2.187 197 L HA -0.221 4.124 4.340 0.008 0.000 0.213 197 L C 1.768 178.575 176.870 -0.104 0.000 1.100 197 L CA 1.211 56.059 54.840 0.013 0.000 0.765 197 L CB -0.424 41.731 42.059 0.159 0.000 0.904 197 L HN 0.564 nan 8.230 nan 0.000 0.437 198 D N -0.722 119.375 120.400 -0.505 0.000 2.309 198 D HA -0.227 4.418 4.640 0.008 0.000 0.212 198 D C 1.536 177.603 176.300 -0.388 0.000 0.968 198 D CA 0.861 54.283 54.000 -0.963 0.000 0.882 198 D CB -0.301 39.687 40.800 -1.354 0.000 0.918 198 D HN 0.398 nan 8.370 nan 0.000 0.503 199 Q N -0.463 119.212 119.800 -0.207 0.000 2.247 199 Q HA 0.177 4.522 4.340 0.008 0.000 0.205 199 Q C 1.583 177.555 176.000 -0.046 0.000 0.896 199 Q CA -0.352 55.402 55.803 -0.082 0.000 0.950 199 Q CB 0.289 29.002 28.738 -0.042 0.000 1.054 199 Q HN 0.294 nan 8.270 nan 0.000 0.482 200 R N 1.286 121.742 120.500 -0.075 0.000 2.103 200 R HA -0.215 4.130 4.340 0.008 0.000 0.242 200 R C 1.600 177.916 176.300 0.026 0.000 1.142 200 R CA 1.767 57.847 56.100 -0.032 0.000 0.960 200 R CB 0.162 30.468 30.300 0.009 0.000 0.858 200 R HN 0.354 nan 8.270 nan 0.000 0.439 201 Q N -0.462 119.356 119.800 0.030 0.000 2.311 201 Q HA -0.044 4.300 4.340 0.008 0.000 0.203 201 Q C 2.045 178.082 176.000 0.063 0.000 0.954 201 Q CA 1.072 56.901 55.803 0.044 0.000 0.885 201 Q CB 0.389 29.144 28.738 0.029 0.000 0.963 201 Q HN 0.240 nan 8.270 nan 0.000 0.471 202 V N 0.747 120.717 119.914 0.094 0.000 2.407 202 V HA -0.185 3.940 4.120 0.008 0.000 0.245 202 V C 2.101 178.310 176.094 0.192 0.000 1.041 202 V CA 1.498 63.882 62.300 0.140 0.000 1.040 202 V CB -0.408 31.551 31.823 0.227 0.000 0.671 202 V HN 0.260 nan 8.190 nan 0.000 0.455 203 R N 0.395 121.031 120.500 0.226 0.000 2.115 203 R HA -0.161 4.184 4.340 0.008 0.000 0.230 203 R C 2.237 178.619 176.300 0.136 0.000 1.111 203 R CA 1.629 57.855 56.100 0.210 0.000 0.976 203 R CB -0.454 29.909 30.300 0.106 0.000 0.870 203 R HN 0.547 nan 8.270 nan 0.000 0.445 204 N N 0.967 119.727 118.700 0.099 0.000 2.120 204 N HA -0.177 4.568 4.740 0.008 0.000 0.188 204 N C 1.495 177.045 175.510 0.068 0.000 1.024 204 N CA 1.316 54.412 53.050 0.076 0.000 0.852 204 N CB 0.085 38.607 38.487 0.059 0.000 1.003 204 N HN 0.124 nan 8.380 nan 0.000 0.424 205 E N 0.214 120.455 120.200 0.069 0.000 2.110 205 E HA -0.135 4.220 4.350 0.008 0.000 0.193 205 E C 2.107 178.743 176.600 0.061 0.000 0.988 205 E CA 0.685 57.119 56.400 0.056 0.000 0.804 205 E CB -0.292 29.437 29.700 0.049 0.000 0.745 205 E HN 0.487 nan 8.360 nan 0.000 0.458 206 L N 0.410 121.680 121.223 0.079 0.000 2.056 206 L HA -0.114 4.231 4.340 0.008 0.000 0.207 206 L C 2.543 179.458 176.870 0.075 0.000 1.078 206 L CA 0.798 55.687 54.840 0.082 0.000 0.749 206 L CB -0.334 41.795 42.059 0.117 0.000 0.901 206 L HN 0.064 nan 8.230 nan 0.000 0.433 207 I N -0.220 120.395 120.570 0.074 0.000 2.361 207 I HA -0.272 3.903 4.170 0.008 0.000 0.251 207 I C 2.156 178.301 176.117 0.046 0.000 1.133 207 I CA 0.891 62.223 61.300 0.054 0.000 1.413 207 I CB -0.404 37.627 38.000 0.051 0.000 1.073 207 I HN 0.346 nan 8.210 nan 0.000 0.424 208 N N 0.813 119.541 118.700 0.047 0.000 2.453 208 N HA -0.086 4.659 4.740 0.008 0.000 0.183 208 N C 1.328 176.862 175.510 0.040 0.000 1.041 208 N CA 1.384 54.458 53.050 0.039 0.000 0.900 208 N CB 0.436 38.946 38.487 0.037 0.000 0.961 208 N HN 0.514 nan 8.380 nan 0.000 0.443 209 G N -0.713 108.114 108.800 0.046 0.000 2.173 209 G HA2 -0.229 3.736 3.960 0.008 0.000 0.142 209 G HA3 -0.229 3.736 3.960 0.008 0.000 0.142 209 G C 0.933 175.862 174.900 0.048 0.000 1.019 209 G CA 0.618 45.746 45.100 0.047 0.000 0.699 209 G HN 0.380 nan 8.290 nan 0.000 0.495 210 S N -0.464 115.266 115.700 0.049 0.000 2.419 210 S HA 0.291 4.766 4.470 0.008 0.000 0.233 210 S C 1.964 176.594 174.600 0.050 0.000 1.016 210 S CA 1.682 59.909 58.200 0.046 0.000 0.974 210 S CB 0.029 63.255 63.200 0.042 0.000 0.786 210 S HN 1.742 nan 8.310 nan 0.000 0.492 211 A N 0.475 123.331 122.820 0.060 0.000 2.535 211 A HA 0.794 5.119 4.320 0.008 0.000 0.273 211 A C 0.763 178.392 177.584 0.074 0.000 1.267 211 A CA 0.008 52.086 52.037 0.070 0.000 0.940 211 A CB -0.450 18.599 19.000 0.082 0.000 1.101 211 A HN 0.770 nan 8.150 nan 0.000 0.521 212 A N -0.167 122.691 122.820 0.064 0.000 2.548 212 A HA 0.424 4.749 4.320 0.008 0.000 0.247 212 A C 1.639 179.258 177.584 0.059 0.000 1.067 212 A CA 0.783 52.857 52.037 0.062 0.000 0.757 212 A CB -0.767 18.264 19.000 0.051 0.000 0.996 212 A HN 2.016 nan 8.150 nan 0.000 0.504 213 G N 1.781 110.618 108.800 0.062 0.000 2.166 213 G HA2 -0.227 3.738 3.960 0.008 0.000 0.260 213 G HA3 -0.227 3.738 3.960 0.008 0.000 0.260 213 G C 0.205 175.138 174.900 0.055 0.000 0.986 213 G CA 0.879 46.010 45.100 0.053 0.000 0.683 213 G HN 0.762 nan 8.290 nan 0.000 0.527 214 K N 0.535 120.977 120.400 0.069 0.000 2.221 214 K HA 0.683 5.008 4.320 0.008 0.000 0.243 214 K C 0.521 177.181 176.600 0.099 0.000 0.968 214 K CA 0.016 56.349 56.287 0.077 0.000 0.846 214 K CB 1.346 33.893 32.500 0.079 0.000 1.141 214 K HN 0.411 nan 8.250 nan 0.000 0.434 215 T N -2.034 112.589 114.554 0.115 0.000 2.845 215 T HA 0.567 4.922 4.350 0.008 0.000 0.288 215 T C 0.064 174.910 174.700 0.243 0.000 0.980 215 T CA -0.699 61.503 62.100 0.170 0.000 1.071 215 T CB 0.806 69.760 68.868 0.143 0.000 0.941 215 T HN 0.132 nan 8.240 nan 0.000 0.487 216 V N 3.548 123.614 119.914 0.253 0.000 2.656 216 V HA 0.615 4.740 4.120 0.008 0.000 0.307 216 V C -0.691 175.409 176.094 0.011 0.000 1.051 216 V CA -1.025 61.370 62.300 0.158 0.000 0.893 216 V CB 1.704 33.599 31.823 0.120 0.000 0.999 216 V HN 0.952 nan 8.190 nan 0.000 0.426 217 L N 4.121 125.209 121.223 -0.224 0.000 2.325 217 L HA 0.660 5.005 4.340 0.008 0.000 0.281 217 L C -0.547 176.166 176.870 -0.263 0.000 1.004 217 L CA -0.038 54.481 54.840 -0.536 0.000 0.823 217 L CB 1.477 42.923 42.059 -1.022 0.000 1.236 217 L HN 0.681 nan 8.230 nan 0.000 0.415 218 N N 5.412 123.990 118.700 -0.204 0.000 2.511 218 N HA 0.407 5.152 4.740 0.008 0.000 0.249 218 N C -1.462 173.952 175.510 -0.159 0.000 0.971 218 N CA -0.303 52.693 53.050 -0.090 0.000 0.938 218 N CB 0.581 39.097 38.487 0.049 0.000 1.131 218 N HN 0.652 nan 8.380 nan 0.000 0.505 219 L N 3.695 124.817 121.223 -0.168 0.000 2.312 219 L HA 0.429 4.774 4.340 0.008 0.000 0.281 219 L C 0.060 176.882 176.870 -0.079 0.000 1.070 219 L CA -0.786 53.867 54.840 -0.311 0.000 0.805 219 L CB 0.195 42.017 42.059 -0.395 0.000 1.174 219 L HN 0.540 nan 8.230 nan 0.000 0.434 220 F N 0.591 120.455 119.950 -0.144 0.000 3.071 220 F HA -0.280 4.251 4.527 0.008 0.000 0.295 220 F C 1.854 177.678 175.800 0.041 0.000 0.919 220 F CA 0.739 58.703 58.000 -0.061 0.000 1.050 220 F CB -2.037 36.902 39.000 -0.102 0.000 1.040 220 F HN 0.681 nan 8.300 nan 0.000 0.692 221 S N -1.014 114.765 115.700 0.132 0.000 2.402 221 S HA -0.287 4.188 4.470 0.008 0.000 0.233 221 S C 1.409 176.164 174.600 0.259 0.000 1.030 221 S CA 1.469 59.774 58.200 0.175 0.000 1.003 221 S CB -0.321 62.927 63.200 0.080 0.000 0.813 221 S HN 1.118 nan 8.310 nan 0.000 0.477 222 Y N 1.969 122.337 120.300 0.114 0.000 2.765 222 Y HA -0.428 4.127 4.550 0.007 0.000 0.475 222 Y C 1.467 177.441 175.900 0.122 0.000 1.123 222 Y CA 2.867 61.046 58.100 0.131 0.000 2.832 222 Y CB -1.774 36.774 38.460 0.146 0.000 1.104 222 Y HN 0.691 nan 8.280 nan 0.000 0.602 223 T N -1.156 113.249 114.554 -0.249 0.000 3.231 223 T HA 0.674 5.029 4.350 0.008 0.000 0.292 223 T C 0.751 175.497 174.700 0.077 0.000 1.001 223 T CA 0.788 62.753 62.100 -0.226 0.000 0.920 223 T CB -0.003 68.652 68.868 -0.356 0.000 1.140 223 T HN 1.932 nan 8.240 nan 0.000 0.525 224 A N 0.394 123.284 122.820 0.116 0.000 2.832 224 A HA -0.083 4.242 4.320 0.008 0.000 0.280 224 A C 1.890 179.564 177.584 0.150 0.000 1.464 224 A CA 1.122 53.268 52.037 0.182 0.000 0.804 224 A CB -2.302 16.855 19.000 0.261 0.000 1.020 224 A HN 1.554 nan 8.150 nan 0.000 0.563 225 A N -1.191 121.651 122.820 0.037 0.000 1.972 225 A HA 0.164 4.489 4.320 0.008 0.000 0.219 225 A C 1.558 179.113 177.584 -0.047 0.000 1.169 225 A CA 2.042 54.008 52.037 -0.117 0.000 0.635 225 A CB -0.532 18.241 19.000 -0.377 0.000 0.810 225 A HN 1.021 nan 8.150 nan 0.000 0.446 226 F N 0.624 120.600 119.950 0.043 0.000 2.234 226 F HA -0.076 4.457 4.527 0.009 0.000 0.299 226 F C 2.743 178.570 175.800 0.045 0.000 1.087 226 F CA 1.209 59.233 58.000 0.041 0.000 1.340 226 F CB -0.642 38.386 39.000 0.047 0.000 1.031 226 F HN 0.142 nan 8.300 nan 0.000 0.500 227 S N -0.430 115.423 115.700 0.255 0.000 2.368 227 S HA -0.148 4.327 4.470 0.008 0.000 0.224 227 S C 2.340 176.986 174.600 0.076 0.000 1.029 227 S CA 1.114 59.453 58.200 0.233 0.000 0.988 227 S CB -0.718 62.687 63.200 0.342 0.000 0.838 227 S HN 0.239 nan 8.310 nan 0.000 0.462 228 V N 1.897 121.668 119.914 -0.238 0.000 2.427 228 V HA -0.139 3.986 4.120 0.008 0.000 0.248 228 V C 2.378 178.311 176.094 -0.268 0.000 1.051 228 V CA 1.752 63.653 62.300 -0.666 0.000 1.048 228 V CB -0.912 30.390 31.823 -0.868 0.000 0.666 228 V HN 0.474 nan 8.190 nan 0.000 0.456 229 A N -0.012 122.773 122.820 -0.059 0.000 1.877 229 A HA -0.089 4.236 4.320 0.008 0.000 0.216 229 A C 2.451 180.067 177.584 0.053 0.000 1.186 229 A CA 2.255 54.316 52.037 0.039 0.000 0.620 229 A CB -1.134 17.964 19.000 0.163 0.000 0.822 229 A HN 0.817 nan 8.150 nan 0.000 0.443 230 A N -0.211 122.667 122.820 0.096 0.000 1.933 230 A HA 0.139 4.463 4.320 0.008 0.000 0.218 230 A C 2.498 180.153 177.584 0.118 0.000 1.175 230 A CA 2.170 54.275 52.037 0.115 0.000 0.628 230 A CB -1.014 18.074 19.000 0.146 0.000 0.814 230 A HN 1.099 nan 8.150 nan 0.000 0.444 231 A N -0.985 121.897 122.820 0.104 0.000 1.902 231 A HA -0.120 4.205 4.320 0.008 0.000 0.217 231 A C 2.062 179.692 177.584 0.077 0.000 1.181 231 A CA 1.935 54.049 52.037 0.130 0.000 0.623 231 A CB -0.443 18.538 19.000 -0.032 0.000 0.818 231 A HN 0.415 nan 8.150 nan 0.000 0.443 232 M N -0.523 119.079 119.600 0.002 0.000 2.557 232 M HA -0.020 4.465 4.480 0.008 0.000 0.259 232 M C 1.752 178.070 176.300 0.030 0.000 1.086 232 M CA 1.018 56.316 55.300 -0.003 0.000 1.096 232 M CB -1.175 31.390 32.600 -0.059 0.000 1.424 232 M HN 0.460 nan 8.290 nan 0.000 0.488 233 G N -1.033 107.798 108.800 0.051 0.000 3.434 233 G HA2 0.380 4.345 3.960 0.008 0.000 0.258 233 G HA3 0.380 4.345 3.960 0.008 0.000 0.258 233 G C 1.001 175.943 174.900 0.070 0.000 1.128 233 G CA 0.238 45.372 45.100 0.057 0.000 0.792 233 G HN 0.584 nan 8.290 nan 0.000 0.539 234 G N -0.763 108.088 108.800 0.085 0.000 2.137 234 G HA2 0.111 4.076 3.960 0.008 0.000 0.237 234 G HA3 0.111 4.076 3.960 0.008 0.000 0.237 234 G C 0.602 175.566 174.900 0.107 0.000 1.002 234 G CA 0.133 45.288 45.100 0.092 0.000 0.702 234 G HN 1.387 nan 8.290 nan 0.000 0.515 235 A N -0.264 122.639 122.820 0.139 0.000 2.498 235 A HA 0.616 4.941 4.320 0.008 0.000 0.239 235 A C 1.498 179.164 177.584 0.137 0.000 1.068 235 A CA 1.122 53.248 52.037 0.147 0.000 0.766 235 A CB 0.254 19.369 19.000 0.192 0.000 1.003 235 A HN 1.108 nan 8.150 nan 0.000 0.497 236 M N 1.427 121.084 119.600 0.095 0.000 2.132 236 M HA 0.129 4.614 4.480 0.008 0.000 0.263 236 M C 0.634 176.940 176.300 0.010 0.000 1.065 236 M CA 2.051 57.383 55.300 0.053 0.000 1.122 236 M CB -0.144 32.481 32.600 0.042 0.000 1.365 236 M HN 0.958 nan 8.290 nan 0.000 0.411 237 A N -0.722 122.122 122.820 0.040 0.000 2.608 237 A HA 0.588 4.913 4.320 0.008 0.000 0.292 237 A C -0.739 176.917 177.584 0.119 0.000 1.066 237 A CA -0.208 51.807 52.037 -0.038 0.000 0.676 237 A CB 0.970 19.951 19.000 -0.031 0.000 1.277 237 A HN 0.354 nan 8.150 nan 0.000 0.413 238 T N -1.409 113.236 114.554 0.152 0.000 2.933 238 T HA 0.772 5.127 4.350 0.008 0.000 0.305 238 T C -0.842 173.962 174.700 0.172 0.000 1.092 238 T CA -0.421 61.825 62.100 0.244 0.000 1.008 238 T CB 1.805 70.900 68.868 0.379 0.000 1.102 238 T HN 0.878 nan 8.240 nan 0.000 0.469 239 T N 2.643 117.251 114.554 0.090 0.000 2.840 239 T HA 0.613 4.968 4.350 0.008 0.000 0.287 239 T C -0.556 174.072 174.700 -0.121 0.000 0.991 239 T CA -0.672 61.425 62.100 -0.005 0.000 0.964 239 T CB 1.358 70.236 68.868 0.017 0.000 0.954 239 T HN 0.718 nan 8.240 nan 0.000 0.438 240 S N 2.473 118.116 115.700 -0.095 0.000 2.456 240 S HA 0.593 5.068 4.470 0.008 0.000 0.316 240 S C -0.193 174.278 174.600 -0.215 0.000 1.089 240 S CA -0.751 57.388 58.200 -0.102 0.000 1.101 240 S CB 1.123 64.343 63.200 0.033 0.000 0.995 240 S HN 0.514 nan 8.310 nan 0.000 0.468 241 V N 3.214 122.937 119.914 -0.318 0.000 2.409 241 V HA 0.554 4.679 4.120 0.008 0.000 0.291 241 V C -0.568 175.345 176.094 -0.302 0.000 1.020 241 V CA -0.621 61.432 62.300 -0.411 0.000 0.848 241 V CB 1.651 33.036 31.823 -0.731 0.000 0.990 241 V HN 0.868 nan 8.190 nan 0.000 0.430 242 D N 2.106 122.387 120.400 -0.199 0.000 2.756 242 D HA 0.436 5.080 4.640 0.008 0.000 0.226 242 D C 0.378 176.637 176.300 -0.068 0.000 1.186 242 D CA -0.681 53.262 54.000 -0.096 0.000 0.845 242 D CB 2.332 43.148 40.800 0.027 0.000 1.610 242 D HN 0.341 nan 8.370 nan 0.000 0.465 243 L N 2.504 123.720 121.223 -0.012 0.000 2.291 243 L HA 0.384 4.729 4.340 0.008 0.000 0.214 243 L C 0.380 177.274 176.870 0.039 0.000 1.120 243 L CA 1.166 56.017 54.840 0.017 0.000 0.799 243 L CB -0.384 41.722 42.059 0.078 0.000 0.925 243 L HN 0.458 nan 8.230 nan 0.000 0.446 244 A N -0.588 122.274 122.820 0.070 0.000 2.289 244 A HA 0.270 4.595 4.320 0.008 0.000 0.298 244 A C 1.160 178.760 177.584 0.027 0.000 1.208 244 A CA -0.478 51.598 52.037 0.066 0.000 0.845 244 A CB 0.323 19.397 19.000 0.123 0.000 1.125 244 A HN 0.351 nan 8.150 nan 0.000 0.517 245 K N 1.476 121.880 120.400 0.007 0.000 2.160 245 K HA -0.183 4.142 4.320 0.008 0.000 0.206 245 K C 1.773 178.359 176.600 -0.023 0.000 1.047 245 K CA 1.721 58.000 56.287 -0.014 0.000 0.930 245 K CB -0.075 32.413 32.500 -0.019 0.000 0.720 245 K HN 0.712 nan 8.250 nan 0.000 0.450 246 R N 0.704 121.195 120.500 -0.015 0.000 2.159 246 R HA -0.123 4.222 4.340 0.008 0.000 0.237 246 R C 2.529 178.798 176.300 -0.052 0.000 1.131 246 R CA 1.587 57.663 56.100 -0.040 0.000 0.982 246 R CB -0.435 29.851 30.300 -0.023 0.000 0.868 246 R HN 0.308 nan 8.270 nan 0.000 0.453 247 S N 0.835 116.522 115.700 -0.021 0.000 2.400 247 S HA -0.183 4.292 4.470 0.008 0.000 0.232 247 S C 1.835 176.400 174.600 -0.058 0.000 1.025 247 S CA 0.809 58.985 58.200 -0.040 0.000 0.993 247 S CB -0.240 62.960 63.200 -0.000 0.000 0.808 247 S HN 0.310 nan 8.310 nan 0.000 0.478 248 R N 1.803 122.271 120.500 -0.053 0.000 2.096 248 R HA -0.031 4.314 4.340 0.008 0.000 0.229 248 R C 2.894 179.154 176.300 -0.065 0.000 1.134 248 R CA 1.561 57.628 56.100 -0.054 0.000 0.917 248 R CB -1.210 29.059 30.300 -0.052 0.000 0.832 248 R HN 0.562 nan 8.270 nan 0.000 0.430 249 A N 1.488 124.260 122.820 -0.079 0.000 1.908 249 A HA -0.129 4.196 4.320 0.008 0.000 0.218 249 A C 2.312 179.821 177.584 -0.125 0.000 1.181 249 A CA 1.320 53.302 52.037 -0.091 0.000 0.627 249 A CB -0.654 18.287 19.000 -0.099 0.000 0.818 249 A HN 0.217 nan 8.150 nan 0.000 0.445 250 L N -0.526 120.604 121.223 -0.156 0.000 2.201 250 L HA -0.122 4.223 4.340 0.008 0.000 0.212 250 L C 2.650 179.328 176.870 -0.321 0.000 1.105 250 L CA 1.284 55.990 54.840 -0.222 0.000 0.775 250 L CB -0.377 41.562 42.059 -0.201 0.000 0.913 250 L HN 0.328 nan 8.230 nan 0.000 0.440 251 S N -0.038 115.561 115.700 -0.168 0.000 2.388 251 S HA 0.009 4.484 4.470 0.008 0.000 0.223 251 S C 1.968 176.614 174.600 0.077 0.000 1.034 251 S CA 0.657 58.831 58.200 -0.043 0.000 0.963 251 S CB -0.102 63.143 63.200 0.075 0.000 0.827 251 S HN 0.272 nan 8.310 nan 0.000 0.481 252 L N 1.512 122.756 121.223 0.034 0.000 2.127 252 L HA -0.149 4.196 4.340 0.008 0.000 0.211 252 L C 2.755 179.656 176.870 0.052 0.000 1.089 252 L CA 1.118 56.004 54.840 0.077 0.000 0.757 252 L CB -0.719 41.338 42.059 -0.003 0.000 0.899 252 L HN 0.319 nan 8.230 nan 0.000 0.434 253 A N -0.406 122.365 122.820 -0.082 0.000 1.940 253 A HA -0.249 4.076 4.320 0.008 0.000 0.219 253 A C 1.956 179.499 177.584 -0.070 0.000 1.176 253 A CA 1.788 53.760 52.037 -0.108 0.000 0.631 253 A CB -0.850 18.039 19.000 -0.184 0.000 0.814 253 A HN 0.522 nan 8.150 nan 0.000 0.446 254 H N -2.565 116.478 119.070 -0.046 0.000 2.333 254 H HA -0.027 4.534 4.556 0.008 0.000 0.302 254 H C 1.846 177.018 175.328 -0.260 0.000 1.075 254 H CA 1.363 57.297 56.048 -0.189 0.000 1.348 254 H CB -0.194 29.419 29.762 -0.250 0.000 1.393 254 H HN 0.520 nan 8.280 nan 0.000 0.509 255 F N 1.068 121.013 119.950 -0.008 0.000 2.134 255 F HA -0.179 4.353 4.527 0.008 0.000 0.299 255 F C 2.589 178.334 175.800 -0.091 0.000 1.097 255 F CA 1.484 59.439 58.000 -0.074 0.000 1.264 255 F CB -0.079 38.880 39.000 -0.069 0.000 1.001 255 F HN 0.162 nan 8.300 nan 0.000 0.479 256 E N 0.665 120.924 120.200 0.097 0.000 2.072 256 E HA -0.153 4.202 4.350 0.008 0.000 0.191 256 E C 2.137 178.650 176.600 -0.145 0.000 0.985 256 E CA 1.351 57.760 56.400 0.015 0.000 0.801 256 E CB -0.473 29.241 29.700 0.023 0.000 0.750 256 E HN 0.213 nan 8.360 nan 0.000 0.452 257 A N 0.157 122.878 122.820 -0.165 0.000 2.019 257 A HA -0.152 4.173 4.320 0.008 0.000 0.219 257 A C 1.560 178.850 177.584 -0.491 0.000 1.164 257 A CA 1.712 53.588 52.037 -0.268 0.000 0.644 257 A CB -0.581 18.330 19.000 -0.148 0.000 0.805 257 A HN 0.392 nan 8.150 nan 0.000 0.449 258 N N -0.796 117.669 118.700 -0.392 0.000 2.235 258 N HA 0.097 4.842 4.740 0.008 0.000 0.209 258 N C -0.634 174.753 175.510 -0.205 0.000 1.122 258 N CA -0.078 52.774 53.050 -0.330 0.000 0.845 258 N CB 0.152 38.487 38.487 -0.253 0.000 1.004 258 N HN 0.438 nan 8.380 nan 0.000 0.499 259 H N -0.452 118.629 119.070 0.018 0.000 2.655 259 H HA -0.174 4.387 4.556 0.008 0.000 0.313 259 H C -0.526 174.838 175.328 0.060 0.000 1.141 259 H CA 0.554 56.625 56.048 0.038 0.000 1.138 259 H CB -2.006 27.771 29.762 0.025 0.000 1.446 259 H HN 0.354 nan 8.280 nan 0.000 0.415 260 L N 1.267 122.578 121.223 0.146 0.000 2.292 260 L HA 0.186 4.531 4.340 0.008 0.000 0.284 260 L C 1.180 178.158 176.870 0.179 0.000 1.065 260 L CA -0.129 54.818 54.840 0.179 0.000 0.806 260 L CB 1.241 43.441 42.059 0.236 0.000 1.175 260 L HN 0.182 nan 8.230 nan 0.000 0.431 261 D N 3.939 124.435 120.400 0.161 0.000 2.351 261 D HA 0.095 4.740 4.640 0.008 0.000 0.251 261 D C 0.223 176.617 176.300 0.158 0.000 1.137 261 D CA -0.198 53.876 54.000 0.122 0.000 0.879 261 D CB 1.286 42.143 40.800 0.094 0.000 1.181 261 D HN 0.517 nan 8.370 nan 0.000 0.448 262 M N 3.308 122.953 119.600 0.075 0.000 2.475 262 M HA 0.109 4.594 4.480 0.008 0.000 0.261 262 M C 1.725 178.014 176.300 -0.018 0.000 1.177 262 M CA -0.419 54.905 55.300 0.042 0.000 0.979 262 M CB 0.578 33.094 32.600 -0.140 0.000 1.482 262 M HN 0.495 nan 8.290 nan 0.000 0.484 263 A N 1.457 124.268 122.820 -0.015 0.000 1.958 263 A HA -0.189 4.136 4.320 0.008 0.000 0.221 263 A C 1.417 178.938 177.584 -0.106 0.000 1.178 263 A CA 1.911 53.919 52.037 -0.048 0.000 0.642 263 A CB -0.648 18.335 19.000 -0.028 0.000 0.816 263 A HN 0.639 nan 8.150 nan 0.000 0.453 264 N N -0.778 117.794 118.700 -0.213 0.000 2.273 264 N HA 0.125 4.870 4.740 0.008 0.000 0.231 264 N C -0.890 174.277 175.510 -0.572 0.000 1.134 264 N CA -0.105 52.746 53.050 -0.332 0.000 0.856 264 N CB 0.374 38.668 38.487 -0.322 0.000 1.068 264 N HN 0.443 nan 8.380 nan 0.000 0.510 265 H N 0.512 119.524 119.070 -0.096 0.000 2.800 265 H HA 0.334 4.895 4.556 0.008 0.000 0.322 265 H C -0.638 174.576 175.328 -0.190 0.000 0.979 265 H CA -0.496 55.447 56.048 -0.174 0.000 1.277 265 H CB 1.180 30.682 29.762 -0.434 0.000 1.484 265 H HN 0.053 nan 8.280 nan 0.000 0.512 266 Q N 2.390 122.174 119.800 -0.025 0.000 2.282 266 Q HA 0.493 4.838 4.340 0.008 0.000 0.260 266 Q C -0.461 175.509 176.000 -0.050 0.000 0.964 266 Q CA -0.470 55.310 55.803 -0.038 0.000 0.880 266 Q CB 2.339 31.081 28.738 0.006 0.000 1.286 266 Q HN 0.491 nan 8.270 nan 0.000 0.445 267 L N 2.281 123.462 121.223 -0.069 0.000 2.305 267 L HA 0.676 5.021 4.340 0.008 0.000 0.284 267 L C -0.823 175.998 176.870 -0.082 0.000 1.013 267 L CA -1.064 53.733 54.840 -0.071 0.000 0.819 267 L CB 1.358 43.380 42.059 -0.063 0.000 1.227 267 L HN 0.281 nan 8.230 nan 0.000 0.417 268 V N 3.880 123.720 119.914 -0.123 0.000 2.628 268 V HA 0.440 4.565 4.120 0.008 0.000 0.306 268 V C -0.104 175.906 176.094 -0.139 0.000 1.045 268 V CA -0.679 61.538 62.300 -0.139 0.000 0.905 268 V CB 2.653 34.348 31.823 -0.213 0.000 0.997 268 V HN 0.416 nan 8.190 nan 0.000 0.436 269 V N 5.838 125.688 119.914 -0.105 0.000 2.326 269 V HA 0.643 4.768 4.120 0.008 0.000 0.281 269 V C -0.207 175.836 176.094 -0.084 0.000 1.015 269 V CA -0.110 62.139 62.300 -0.085 0.000 0.823 269 V CB 0.941 32.731 31.823 -0.055 0.000 1.009 269 V HN 0.902 nan 8.190 nan 0.000 0.436 270 M N 3.072 122.613 119.600 -0.098 0.000 2.694 270 M HA 0.405 4.890 4.480 0.008 0.000 0.276 270 M C -1.661 174.590 176.300 -0.083 0.000 1.167 270 M CA -0.588 54.670 55.300 -0.070 0.000 0.849 270 M CB 2.398 34.969 32.600 -0.048 0.000 1.705 270 M HN 0.684 nan 8.290 nan 0.000 0.504 271 D N 1.080 121.465 120.400 -0.025 0.000 2.455 271 D HA 0.186 4.831 4.640 0.008 0.000 0.241 271 D C 0.774 177.012 176.300 -0.104 0.000 1.138 271 D CA 0.059 54.054 54.000 -0.007 0.000 0.877 271 D CB 1.258 42.117 40.800 0.098 0.000 1.187 271 D HN 0.340 nan 8.370 nan 0.000 0.451 272 V N 3.627 123.357 119.914 -0.306 0.000 2.407 272 V HA -0.228 3.897 4.120 0.008 0.000 0.248 272 V C 1.709 177.522 176.094 -0.467 0.000 1.055 272 V CA 1.437 63.361 62.300 -0.626 0.000 1.049 272 V CB -0.727 30.375 31.823 -1.203 0.000 0.662 272 V HN 0.624 nan 8.190 nan 0.000 0.455 273 F N 0.228 120.199 119.950 0.035 0.000 2.259 273 F HA -0.077 4.455 4.527 0.008 0.000 0.298 273 F C 2.230 178.136 175.800 0.177 0.000 1.088 273 F CA 1.265 59.409 58.000 0.239 0.000 1.358 273 F CB -0.514 38.633 39.000 0.247 0.000 1.040 273 F HN 0.203 nan 8.300 nan 0.000 0.505 274 D N -1.315 119.239 120.400 0.257 0.000 2.178 274 D HA -0.209 4.436 4.640 0.008 0.000 0.202 274 D C 1.963 178.356 176.300 0.155 0.000 0.974 274 D CA 1.012 55.123 54.000 0.185 0.000 0.841 274 D CB -0.471 40.401 40.800 0.121 0.000 0.953 274 D HN 0.296 nan 8.370 nan 0.000 0.478 275 Y N 0.100 120.380 120.300 -0.032 0.000 2.314 275 Y HA -0.151 4.405 4.550 0.009 0.000 0.293 275 Y C 1.864 177.812 175.900 0.080 0.000 1.129 275 Y CA 0.966 59.038 58.100 -0.047 0.000 1.201 275 Y CB -0.239 38.065 38.460 -0.260 0.000 0.999 275 Y HN -0.193 nan 8.280 nan 0.000 0.541 276 F N 0.783 120.793 119.950 0.101 0.000 2.102 276 F HA -0.182 4.351 4.527 0.009 0.000 0.298 276 F C 2.525 178.342 175.800 0.029 0.000 1.105 276 F CA 1.904 59.944 58.000 0.066 0.000 1.239 276 F CB -0.850 38.218 39.000 0.114 0.000 0.991 276 F HN -0.019 nan 8.300 nan 0.000 0.474 277 K N -1.063 119.497 120.400 0.267 0.000 2.097 277 K HA -0.249 4.076 4.320 0.008 0.000 0.206 277 K C 2.234 178.887 176.600 0.089 0.000 1.049 277 K CA 1.314 57.695 56.287 0.157 0.000 0.933 277 K CB -0.530 32.063 32.500 0.156 0.000 0.717 277 K HN 0.257 nan 8.250 nan 0.000 0.442 278 Y N 0.796 121.054 120.300 -0.070 0.000 2.200 278 Y HA -0.149 4.406 4.550 0.009 0.000 0.290 278 Y C 2.029 177.872 175.900 -0.096 0.000 1.137 278 Y CA 1.494 59.542 58.100 -0.086 0.000 1.163 278 Y CB -0.374 37.977 38.460 -0.181 0.000 0.988 278 Y HN 0.173 nan 8.280 nan 0.000 0.518 279 A N 0.424 123.160 122.820 -0.140 0.000 1.902 279 A HA -0.167 4.158 4.320 0.008 0.000 0.217 279 A C 2.320 179.900 177.584 -0.006 0.000 1.181 279 A CA 1.671 53.656 52.037 -0.087 0.000 0.623 279 A CB -0.541 18.460 19.000 0.002 0.000 0.818 279 A HN 0.493 nan 8.150 nan 0.000 0.443 280 R N -0.930 119.580 120.500 0.017 0.000 2.073 280 R HA -0.119 4.226 4.340 0.008 0.000 0.234 280 R C 2.533 178.809 176.300 -0.040 0.000 1.134 280 R CA 1.487 57.607 56.100 0.034 0.000 0.952 280 R CB -0.366 29.956 30.300 0.038 0.000 0.850 280 R HN 0.602 nan 8.270 nan 0.000 0.433 281 R N 0.344 120.730 120.500 -0.190 0.000 2.105 281 R HA -0.142 4.203 4.340 0.008 0.000 0.239 281 R C 1.094 176.984 176.300 -0.683 0.000 1.135 281 R CA 1.488 57.333 56.100 -0.425 0.000 0.967 281 R CB -0.029 29.954 30.300 -0.527 0.000 0.861 281 R HN 0.386 nan 8.270 nan 0.000 0.442 282 H N -0.828 118.014 119.070 -0.379 0.000 2.520 282 H HA 0.094 4.655 4.556 0.008 0.000 0.284 282 H C -0.423 174.784 175.328 -0.202 0.000 1.037 282 H CA 0.295 56.112 56.048 -0.384 0.000 1.168 282 H CB -0.034 29.449 29.762 -0.465 0.000 1.497 282 H HN 0.476 nan 8.280 nan 0.000 0.547 283 H N -0.023 119.005 119.070 -0.069 0.000 2.770 283 H HA -0.137 4.424 4.556 0.008 0.000 0.309 283 H C -0.337 174.963 175.328 -0.047 0.000 1.206 283 H CA -0.264 55.754 56.048 -0.050 0.000 1.147 283 H CB -1.652 28.081 29.762 -0.049 0.000 1.422 283 H HN 0.254 nan 8.280 nan 0.000 0.420 284 L N 1.985 123.251 121.223 0.073 0.000 2.281 284 L HA 0.288 4.633 4.340 0.008 0.000 0.285 284 L C 0.927 177.774 176.870 -0.038 0.000 1.074 284 L CA 0.002 54.832 54.840 -0.018 0.000 0.817 284 L CB 0.988 43.081 42.059 0.056 0.000 1.168 284 L HN 0.230 nan 8.230 nan 0.000 0.434 285 T N -0.742 113.690 114.554 -0.204 0.000 2.893 285 T HA 0.672 5.027 4.350 0.008 0.000 0.291 285 T C -0.831 173.666 174.700 -0.339 0.000 1.028 285 T CA -0.779 61.254 62.100 -0.112 0.000 0.995 285 T CB 1.633 70.480 68.868 -0.035 0.000 1.051 285 T HN 0.238 nan 8.240 nan 0.000 0.470 286 Y N 0.047 120.394 120.300 0.077 0.000 2.512 286 Y HA 0.395 4.950 4.550 0.009 0.000 0.348 286 Y C 0.831 176.765 175.900 0.057 0.000 0.990 286 Y CA -1.142 57.001 58.100 0.072 0.000 1.033 286 Y CB 1.880 40.392 38.460 0.087 0.000 1.259 286 Y HN 0.608 nan 8.280 nan 0.000 0.461 287 D N 1.348 121.867 120.400 0.199 0.000 2.183 287 D HA 0.051 4.696 4.640 0.008 0.000 0.203 287 D C 0.022 176.397 176.300 0.125 0.000 0.969 287 D CA 1.665 55.742 54.000 0.128 0.000 0.842 287 D CB 0.583 41.442 40.800 0.098 0.000 0.957 287 D HN 0.349 nan 8.370 nan 0.000 0.484 288 I N 0.842 121.500 120.570 0.145 0.000 2.569 288 I HA 0.307 4.482 4.170 0.008 0.000 0.290 288 I C -0.786 175.374 176.117 0.072 0.000 1.088 288 I CA -0.559 60.798 61.300 0.095 0.000 1.047 288 I CB 2.822 40.865 38.000 0.072 0.000 1.237 288 I HN -0.332 nan 8.210 nan 0.000 0.421 289 I N 6.694 127.290 120.570 0.045 0.000 2.418 289 I HA 0.461 4.636 4.170 0.008 0.000 0.287 289 I C -0.522 175.585 176.117 -0.016 0.000 1.008 289 I CA -0.502 60.798 61.300 0.001 0.000 1.104 289 I CB 1.919 39.945 38.000 0.043 0.000 1.264 289 I HN 0.355 nan 8.210 nan 0.000 0.438 290 I N 7.127 127.660 120.570 -0.061 0.000 2.359 290 I HA 0.442 4.617 4.170 0.008 0.000 0.294 290 I C -0.403 175.700 176.117 -0.024 0.000 0.987 290 I CA -0.488 60.757 61.300 -0.091 0.000 1.225 290 I CB 1.462 39.337 38.000 -0.208 0.000 1.366 290 I HN 0.365 nan 8.210 nan 0.000 0.466 291 I N 5.405 126.000 120.570 0.041 0.000 2.418 291 I HA 0.296 4.471 4.170 0.008 0.000 0.287 291 I C -0.962 175.248 176.117 0.156 0.000 1.008 291 I CA -0.190 61.174 61.300 0.108 0.000 1.104 291 I CB 1.738 39.797 38.000 0.097 0.000 1.264 291 I HN 0.510 nan 8.210 nan 0.000 0.438 292 D N 8.213 128.707 120.400 0.157 0.000 2.846 292 D HA 0.233 4.878 4.640 0.008 0.000 0.279 292 D C -2.605 173.622 176.300 -0.123 0.000 1.222 292 D CA -1.320 52.732 54.000 0.087 0.000 0.769 292 D CB 1.361 42.294 40.800 0.222 0.000 1.299 292 D HN 0.119 nan 8.370 nan 0.000 0.537 293 P HA 0.203 nan 4.420 nan 0.000 0.268 293 P C -2.472 174.522 177.300 -0.510 0.000 1.204 293 P CA -1.081 61.371 63.100 -1.080 0.000 0.768 293 P CB 0.229 31.065 31.700 -1.439 0.000 0.842 294 P HA 0.057 nan 4.420 nan 0.000 0.265 294 P C 0.534 177.681 177.300 -0.255 0.000 1.193 294 P CA 0.414 63.270 63.100 -0.406 0.000 0.765 294 P CB 0.118 31.611 31.700 -0.345 0.000 0.823 295 S N 1.561 117.063 115.700 -0.329 0.000 2.556 295 S HA 0.155 4.630 4.470 0.008 0.000 0.216 295 S C 0.595 175.180 174.600 -0.024 0.000 0.970 295 S CA -0.333 57.775 58.200 -0.155 0.000 0.912 295 S CB -0.833 62.241 63.200 -0.210 0.000 0.790 295 S HN 0.392 nan 8.310 nan 0.000 0.504 303 V N 3.590 123.564 119.914 0.100 0.000 2.811 303 V HA 0.674 4.799 4.120 0.008 0.000 0.302 303 V C 0.652 176.871 176.094 0.209 0.000 1.063 303 V CA -0.129 62.281 62.300 0.183 0.000 1.088 303 V CB 0.461 32.452 31.823 0.279 0.000 0.982 303 V HN 1.253 nan 8.190 nan 0.000 0.485 304 F N 5.063 125.067 119.950 0.090 0.000 2.259 304 F HA -0.142 4.390 4.527 0.008 0.000 0.429 304 F C 1.014 176.854 175.800 0.067 0.000 0.880 304 F CA 1.585 59.630 58.000 0.076 0.000 1.107 304 F CB 0.335 39.311 39.000 -0.039 0.000 0.851 304 F HN 0.623 nan 8.300 nan 0.000 0.536 305 S N 6.031 121.542 115.700 -0.315 0.000 2.411 305 S HA 0.306 4.781 4.470 0.008 0.000 0.304 305 S C 0.884 175.535 174.600 0.085 0.000 1.098 305 S CA -0.626 57.522 58.200 -0.088 0.000 1.068 305 S CB 0.390 63.514 63.200 -0.128 0.000 1.032 305 S HN 0.587 nan 8.310 nan 0.000 0.511 306 V N 5.363 125.505 119.914 0.380 0.000 2.261 306 V HA -0.159 3.966 4.120 0.008 0.000 0.246 306 V C 2.764 179.108 176.094 0.417 0.000 1.047 306 V CA 2.315 64.953 62.300 0.562 0.000 1.015 306 V CB -1.230 30.815 31.823 0.370 0.000 0.642 306 V HN 1.008 nan 8.190 nan 0.000 0.446 307 S N 0.040 115.888 115.700 0.246 0.000 2.420 307 S HA -0.277 4.198 4.470 0.008 0.000 0.237 307 S C 1.809 176.532 174.600 0.204 0.000 1.023 307 S CA 1.789 60.108 58.200 0.198 0.000 0.991 307 S CB -0.262 63.013 63.200 0.125 0.000 0.792 307 S HN 0.516 nan 8.310 nan 0.000 0.488 308 K N 0.638 121.148 120.400 0.184 0.000 2.329 308 K HA 0.270 4.595 4.320 0.008 0.000 0.198 308 K C 0.857 177.618 176.600 0.268 0.000 1.085 308 K CA 0.934 57.323 56.287 0.171 0.000 0.961 308 K CB 0.164 32.710 32.500 0.076 0.000 0.971 308 K HN 0.288 nan 8.250 nan 0.000 0.502 309 D N -1.031 119.470 120.400 0.169 0.000 2.433 309 D HA 0.036 4.680 4.640 0.008 0.000 0.211 309 D C 0.989 177.535 176.300 0.410 0.000 1.114 309 D CA -0.058 54.010 54.000 0.114 0.000 0.837 309 D CB 0.138 40.756 40.800 -0.303 0.000 0.984 309 D HN 0.055 nan 8.370 nan 0.000 0.505 310 Y N 2.371 122.992 120.300 0.536 0.000 2.207 310 Y HA -0.304 4.251 4.550 0.008 0.000 0.287 310 Y C 2.568 178.660 175.900 0.319 0.000 1.156 310 Y CA 1.789 60.210 58.100 0.535 0.000 1.182 310 Y CB -0.042 38.713 38.460 0.492 0.000 0.979 310 Y HN 0.233 nan 8.280 nan 0.000 0.521 311 H N -0.845 118.469 119.070 0.407 0.000 2.457 311 H HA -0.135 4.426 4.556 0.008 0.000 0.297 311 H C 1.533 176.956 175.328 0.158 0.000 1.092 311 H CA 1.627 57.819 56.048 0.239 0.000 1.309 311 H CB -0.432 29.430 29.762 0.168 0.000 1.382 311 H HN 0.350 nan 8.280 nan 0.000 0.535 312 K N 0.597 120.769 120.400 -0.381 0.000 2.155 312 K HA 0.056 4.381 4.320 0.008 0.000 0.203 312 K C 2.616 179.222 176.600 0.009 0.000 1.052 312 K CA 0.868 57.062 56.287 -0.156 0.000 0.948 312 K CB 0.183 32.687 32.500 0.007 0.000 0.728 312 K HN 0.233 nan 8.250 nan 0.000 0.448 313 L N 0.825 122.073 121.223 0.041 0.000 2.056 313 L HA -0.160 4.185 4.340 0.008 0.000 0.207 313 L C 2.280 179.079 176.870 -0.117 0.000 1.078 313 L CA 0.700 55.523 54.840 -0.029 0.000 0.749 313 L CB -0.432 41.469 42.059 -0.262 0.000 0.901 313 L HN 0.146 nan 8.230 nan 0.000 0.433 314 I N 0.016 120.525 120.570 -0.101 0.000 2.202 314 I HA -0.254 3.921 4.170 0.008 0.000 0.242 314 I C 2.736 178.667 176.117 -0.310 0.000 1.091 314 I CA 1.374 62.571 61.300 -0.171 0.000 1.368 314 I CB -0.966 36.970 38.000 -0.106 0.000 1.058 314 I HN 0.340 nan 8.210 nan 0.000 0.410 315 R N 0.958 121.315 120.500 -0.239 0.000 2.080 315 R HA -0.200 4.145 4.340 0.008 0.000 0.236 315 R C 2.271 178.384 176.300 -0.312 0.000 1.137 315 R CA 1.688 57.644 56.100 -0.240 0.000 0.943 315 R CB -0.113 30.115 30.300 -0.120 0.000 0.846 315 R HN 0.427 nan 8.270 nan 0.000 0.431 316 Q N -1.000 118.523 119.800 -0.461 0.000 2.167 316 Q HA -0.055 4.290 4.340 0.008 0.000 0.202 316 Q C 2.038 177.591 176.000 -0.744 0.000 0.970 316 Q CA 1.178 56.533 55.803 -0.746 0.000 0.855 316 Q CB -0.008 27.965 28.738 -1.276 0.000 0.911 316 Q HN 0.573 nan 8.270 nan 0.000 0.438 317 G N 1.102 109.570 108.800 -0.553 0.000 2.402 317 G HA2 -0.212 3.753 3.960 0.008 0.000 0.216 317 G HA3 -0.212 3.753 3.960 0.008 0.000 0.216 317 G C 1.399 176.255 174.900 -0.074 0.000 1.162 317 G CA 0.345 45.407 45.100 -0.064 0.000 0.777 317 G HN 0.182 nan 8.290 nan 0.000 0.539 318 L N 0.255 121.358 121.223 -0.199 0.000 2.187 318 L HA -0.074 4.271 4.340 0.008 0.000 0.213 318 L C 2.778 179.594 176.870 -0.090 0.000 1.100 318 L CA 1.035 55.769 54.840 -0.177 0.000 0.765 318 L CB -0.309 41.564 42.059 -0.311 0.000 0.904 318 L HN 0.328 nan 8.230 nan 0.000 0.437 319 E N 0.338 120.477 120.200 -0.101 0.000 2.268 319 E HA -0.144 4.211 4.350 0.008 0.000 0.195 319 E C 1.489 178.097 176.600 0.013 0.000 0.995 319 E CA 1.005 57.374 56.400 -0.052 0.000 0.836 319 E CB 0.075 29.731 29.700 -0.074 0.000 0.763 319 E HN 0.674 nan 8.360 nan 0.000 0.491 320 I N -1.542 119.069 120.570 0.069 0.000 3.856 320 I HA 0.290 4.465 4.170 0.008 0.000 0.330 320 I C -0.237 175.984 176.117 0.174 0.000 1.546 320 I CA -0.649 60.740 61.300 0.147 0.000 1.132 320 I CB 0.420 38.581 38.000 0.268 0.000 1.157 320 I HN -0.126 nan 8.210 nan 0.000 0.440 321 L N 1.573 122.859 121.223 0.105 0.000 2.295 321 L HA 0.551 4.896 4.340 0.008 0.000 0.285 321 L C 0.488 177.402 176.870 0.073 0.000 1.035 321 L CA 0.251 55.156 54.840 0.108 0.000 0.806 321 L CB 1.714 43.815 42.059 0.070 0.000 1.214 321 L HN 0.163 nan 8.230 nan 0.000 0.426 322 S N 2.508 118.255 115.700 0.078 0.000 2.580 322 S HA 0.045 4.520 4.470 0.008 0.000 0.266 322 S C -0.027 174.599 174.600 0.042 0.000 1.354 322 S CA -0.406 57.822 58.200 0.046 0.000 1.008 322 S CB 0.264 63.490 63.200 0.044 0.000 0.898 322 S HN 0.708 nan 8.310 nan 0.000 0.555 323 E N 0.930 121.147 120.200 0.028 0.000 2.413 323 E HA -0.032 4.323 4.350 0.008 0.000 0.263 323 E C -0.131 176.490 176.600 0.036 0.000 1.015 323 E CA -0.079 56.339 56.400 0.029 0.000 0.916 323 E CB 0.093 29.803 29.700 0.017 0.000 0.947 323 E HN 0.558 nan 8.360 nan 0.000 0.440 324 N N 1.591 120.316 118.700 0.041 0.000 2.741 324 N HA -0.156 4.589 4.740 0.008 0.000 0.250 324 N C -0.124 175.416 175.510 0.050 0.000 1.115 324 N CA 1.002 54.077 53.050 0.042 0.000 0.724 324 N CB -1.577 36.929 38.487 0.032 0.000 1.090 324 N HN 0.594 nan 8.380 nan 0.000 0.558 325 G N -0.368 108.469 108.800 0.061 0.000 2.588 325 G HA2 0.626 4.591 3.960 0.008 0.000 0.281 325 G HA3 0.626 4.591 3.960 0.008 0.000 0.281 325 G C 0.102 175.047 174.900 0.074 0.000 1.236 325 G CA -0.475 44.667 45.100 0.070 0.000 0.969 325 G HN 0.145 nan 8.290 nan 0.000 0.504 326 L N -0.670 120.597 121.223 0.074 0.000 2.370 326 L HA 0.566 4.911 4.340 0.008 0.000 0.266 326 L C -0.442 176.471 176.870 0.072 0.000 1.002 326 L CA -0.653 54.229 54.840 0.070 0.000 0.818 326 L CB 2.430 44.523 42.059 0.056 0.000 1.325 326 L HN 0.283 nan 8.230 nan 0.000 0.418 327 I N 2.898 123.516 120.570 0.080 0.000 2.465 327 I HA 0.421 4.596 4.170 0.008 0.000 0.291 327 I C -0.770 175.396 176.117 0.082 0.000 1.014 327 I CA -0.436 60.912 61.300 0.079 0.000 1.093 327 I CB 2.368 40.427 38.000 0.098 0.000 1.267 327 I HN 0.428 nan 8.210 nan 0.000 0.431 328 I N 5.846 126.450 120.570 0.056 0.000 2.371 328 I HA 0.376 4.551 4.170 0.008 0.000 0.282 328 I C 0.227 176.409 176.117 0.109 0.000 1.031 328 I CA -0.371 60.957 61.300 0.047 0.000 1.180 328 I CB 1.408 39.360 38.000 -0.080 0.000 1.336 328 I HN 0.576 nan 8.210 nan 0.000 0.467 329 A N 4.948 127.910 122.820 0.238 0.000 2.260 329 A HA 0.600 4.925 4.320 0.008 0.000 0.312 329 A C -0.022 177.855 177.584 0.489 0.000 1.321 329 A CA -0.229 52.054 52.037 0.411 0.000 0.928 329 A CB 0.768 20.010 19.000 0.403 0.000 1.158 329 A HN 0.589 nan 8.150 nan 0.000 0.542 330 S N 1.857 117.794 115.700 0.394 0.000 2.568 330 S HA 0.862 5.337 4.470 0.008 0.000 0.302 330 S C -0.402 174.240 174.600 0.070 0.000 1.082 330 S CA -0.045 58.275 58.200 0.200 0.000 1.009 330 S CB 1.779 65.044 63.200 0.108 0.000 1.069 330 S HN 1.268 nan 8.310 nan 0.000 0.500 331 T N 2.196 116.623 114.554 -0.212 0.000 3.047 331 T HA 0.424 4.779 4.350 0.008 0.000 0.340 331 T C -1.037 173.498 174.700 -0.274 0.000 1.421 331 T CA -0.639 61.264 62.100 -0.329 0.000 1.090 331 T CB 1.020 69.448 68.868 -0.734 0.000 1.292 331 T HN 0.607 nan 8.240 nan 0.000 0.480 332 N N 1.783 120.364 118.700 -0.199 0.000 2.204 332 N HA 0.261 5.005 4.740 0.008 0.000 0.219 332 N C 0.233 175.701 175.510 -0.070 0.000 1.151 332 N CA -0.088 52.923 53.050 -0.065 0.000 0.867 332 N CB 1.068 39.462 38.487 -0.156 0.000 1.043 332 N HN 0.764 nan 8.380 nan 0.000 0.516 333 A N 0.763 123.510 122.820 -0.122 0.000 2.473 333 A HA 0.399 4.724 4.320 0.008 0.000 0.282 333 A C 1.454 179.022 177.584 -0.027 0.000 1.163 333 A CA 0.045 52.036 52.037 -0.077 0.000 0.827 333 A CB 0.103 19.062 19.000 -0.069 0.000 1.098 333 A HN 0.278 nan 8.150 nan 0.000 0.515 334 A N 3.131 125.947 122.820 -0.006 0.000 2.067 334 A HA -0.127 4.198 4.320 0.008 0.000 0.219 334 A C 1.747 179.360 177.584 0.048 0.000 1.158 334 A CA 1.318 53.387 52.037 0.053 0.000 0.661 334 A CB -0.416 18.601 19.000 0.028 0.000 0.801 334 A HN 0.927 nan 8.150 nan 0.000 0.452 335 N N -0.989 117.729 118.700 0.031 0.000 2.467 335 N HA 0.027 4.772 4.740 0.008 0.000 0.184 335 N C 0.374 175.909 175.510 0.041 0.000 1.106 335 N CA 0.252 53.325 53.050 0.038 0.000 0.892 335 N CB -0.057 38.454 38.487 0.039 0.000 0.969 335 N HN 0.406 nan 8.380 nan 0.000 0.454 336 M N 1.900 121.518 119.600 0.029 0.000 2.268 336 M HA 0.156 4.641 4.480 0.008 0.000 0.344 336 M C 0.084 176.410 176.300 0.045 0.000 1.106 336 M CA -0.416 54.908 55.300 0.040 0.000 1.010 336 M CB 1.971 34.582 32.600 0.018 0.000 1.649 336 M HN 0.034 nan 8.290 nan 0.000 0.443 337 T N -0.257 114.343 114.554 0.075 0.000 2.816 337 T HA 0.265 4.619 4.350 0.008 0.000 0.282 337 T C 1.161 175.939 174.700 0.131 0.000 0.993 337 T CA -0.946 61.202 62.100 0.081 0.000 0.994 337 T CB 1.032 69.946 68.868 0.076 0.000 1.025 337 T HN 0.419 nan 8.240 nan 0.000 0.529 338 V N 1.700 121.690 119.914 0.127 0.000 2.343 338 V HA -0.184 3.941 4.120 0.008 0.000 0.247 338 V C 3.117 179.371 176.094 0.266 0.000 1.051 338 V CA 2.493 64.920 62.300 0.212 0.000 1.036 338 V CB -1.231 30.673 31.823 0.135 0.000 0.654 338 V HN 1.106 nan 8.190 nan 0.000 0.451 339 S N -0.688 115.104 115.700 0.154 0.000 2.383 339 S HA -0.266 4.209 4.470 0.008 0.000 0.227 339 S C 1.910 176.577 174.600 0.111 0.000 1.026 339 S CA 1.380 59.642 58.200 0.103 0.000 0.981 339 S CB -0.462 62.773 63.200 0.058 0.000 0.818 339 S HN 0.656 nan 8.310 nan 0.000 0.472 340 Q N -0.390 119.491 119.800 0.136 0.000 2.124 340 Q HA -0.041 4.304 4.340 0.008 0.000 0.202 340 Q C 1.914 178.041 176.000 0.211 0.000 0.977 340 Q CA 1.467 57.355 55.803 0.142 0.000 0.850 340 Q CB -0.289 28.528 28.738 0.132 0.000 0.901 340 Q HN 0.628 nan 8.270 nan 0.000 0.429 341 F N 1.621 121.612 119.950 0.068 0.000 2.113 341 F HA -0.141 4.392 4.527 0.009 0.000 0.297 341 F C 2.162 178.006 175.800 0.073 0.000 1.103 341 F CA 1.471 59.504 58.000 0.055 0.000 1.248 341 F CB -0.225 38.829 39.000 0.089 0.000 0.999 341 F HN -0.157 nan 8.300 nan 0.000 0.475 342 K N 0.366 120.785 120.400 0.030 0.000 2.103 342 K HA -0.203 4.122 4.320 0.008 0.000 0.207 342 K C 2.120 178.649 176.600 -0.119 0.000 1.048 342 K CA 1.521 57.658 56.287 -0.251 0.000 0.930 342 K CB -0.087 32.235 32.500 -0.296 0.000 0.716 342 K HN 0.225 nan 8.250 nan 0.000 0.444 343 K N -0.087 120.305 120.400 -0.013 0.000 2.148 343 K HA -0.115 4.209 4.320 0.008 0.000 0.204 343 K C 2.212 178.847 176.600 0.060 0.000 1.050 343 K CA 0.927 57.230 56.287 0.026 0.000 0.942 343 K CB 0.093 32.619 32.500 0.042 0.000 0.724 343 K HN 0.171 nan 8.250 nan 0.000 0.446 344 Q N 0.565 120.417 119.800 0.086 0.000 2.123 344 Q HA -0.035 4.310 4.340 0.008 0.000 0.199 344 Q C 2.115 178.227 176.000 0.186 0.000 0.966 344 Q CA 1.073 56.987 55.803 0.185 0.000 0.845 344 Q CB 0.016 28.930 28.738 0.293 0.000 0.907 344 Q HN 0.391 nan 8.270 nan 0.000 0.439 345 I N 0.886 121.479 120.570 0.037 0.000 2.202 345 I HA -0.228 3.947 4.170 0.008 0.000 0.242 345 I C 2.124 178.357 176.117 0.194 0.000 1.091 345 I CA 0.888 62.238 61.300 0.083 0.000 1.368 345 I CB -0.225 37.725 38.000 -0.083 0.000 1.058 345 I HN 0.095 nan 8.210 nan 0.000 0.410 346 E N 1.053 121.342 120.200 0.148 0.000 2.118 346 E HA -0.274 4.081 4.350 0.008 0.000 0.195 346 E C 2.038 178.739 176.600 0.168 0.000 0.992 346 E CA 1.193 57.700 56.400 0.179 0.000 0.804 346 E CB -0.300 29.478 29.700 0.130 0.000 0.741 346 E HN 0.435 nan 8.360 nan 0.000 0.458 347 K N 0.175 120.653 120.400 0.131 0.000 2.057 347 K HA -0.109 4.216 4.320 0.008 0.000 0.207 347 K C 2.138 178.824 176.600 0.144 0.000 1.049 347 K CA 1.446 57.793 56.287 0.101 0.000 0.931 347 K CB -0.301 32.218 32.500 0.033 0.000 0.714 347 K HN 0.153 nan 8.250 nan 0.000 0.440 348 G N -0.177 108.729 108.800 0.177 0.000 2.422 348 G HA2 -0.193 3.772 3.960 0.008 0.000 0.218 348 G HA3 -0.193 3.772 3.960 0.008 0.000 0.218 348 G C 1.185 176.050 174.900 -0.060 0.000 1.140 348 G CA 0.290 45.438 45.100 0.079 0.000 0.775 348 G HN 0.239 nan 8.290 nan 0.000 0.545 349 F N 1.398 121.301 119.950 -0.078 0.000 2.325 349 F HA 0.202 4.734 4.527 0.008 0.000 0.299 349 F C 2.297 178.074 175.800 -0.038 0.000 1.090 349 F CA 0.795 58.708 58.000 -0.145 0.000 1.392 349 F CB -0.108 38.639 39.000 -0.420 0.000 1.053 349 F HN 0.384 nan 8.300 nan 0.000 0.521 350 G N 0.942 109.845 108.800 0.173 0.000 2.574 350 G HA2 -0.413 3.552 3.960 0.008 0.000 0.286 350 G HA3 -0.413 3.552 3.960 0.008 0.000 0.286 350 G C 0.918 175.912 174.900 0.156 0.000 1.212 350 G CA 0.547 45.723 45.100 0.126 0.000 0.979 350 G HN 0.453 nan 8.290 nan 0.000 0.557 351 K N 0.707 121.179 120.400 0.121 0.000 2.387 351 K HA 0.300 4.625 4.320 0.008 0.000 0.198 351 K C 1.062 177.745 176.600 0.138 0.000 1.022 351 K CA 0.497 56.852 56.287 0.114 0.000 1.128 351 K CB 0.370 32.911 32.500 0.068 0.000 0.853 351 K HN 0.681 nan 8.250 nan 0.000 0.523 352 Q N 2.825 122.741 119.800 0.194 0.000 2.311 352 Q HA 0.040 4.385 4.340 0.008 0.000 0.272 352 Q C -0.895 175.276 176.000 0.285 0.000 1.012 352 Q CA -0.049 55.885 55.803 0.219 0.000 0.891 352 Q CB 0.739 29.627 28.738 0.250 0.000 1.201 352 Q HN 0.108 nan 8.270 nan 0.000 0.391 353 K N 4.147 124.645 120.400 0.163 0.000 2.382 353 K HA 0.102 4.427 4.320 0.008 0.000 0.275 353 K C -0.372 176.278 176.600 0.084 0.000 1.009 353 K CA 0.019 56.350 56.287 0.072 0.000 0.970 353 K CB 0.401 32.905 32.500 0.007 0.000 0.934 353 K HN 0.695 nan 8.250 nan 0.000 0.479 354 H N -1.096 117.822 119.070 -0.253 0.000 3.003 354 H HA 0.362 4.923 4.556 0.008 0.000 0.327 354 H C -1.395 173.727 175.328 -0.343 0.000 1.353 354 H CA -0.949 54.861 56.048 -0.395 0.000 1.142 354 H CB 1.227 30.387 29.762 -1.005 0.000 1.864 354 H HN 0.444 nan 8.280 nan 0.000 0.529 355 T N 1.728 116.123 114.554 -0.265 0.000 2.881 355 T HA 0.300 4.655 4.350 0.008 0.000 0.290 355 T C -0.901 173.691 174.700 -0.179 0.000 1.000 355 T CA -0.586 61.396 62.100 -0.197 0.000 0.978 355 T CB 0.959 69.775 68.868 -0.088 0.000 0.997 355 T HN 0.384 nan 8.240 nan 0.000 0.443 356 Y N 2.747 122.995 120.300 -0.087 0.000 2.486 356 Y HA 0.258 4.813 4.550 0.008 0.000 0.348 356 Y C 1.358 177.276 175.900 0.030 0.000 1.000 356 Y CA -0.514 57.574 58.100 -0.019 0.000 1.253 356 Y CB 0.391 38.821 38.460 -0.049 0.000 1.140 356 Y HN 0.576 nan 8.280 nan 0.000 0.526 357 L N 1.627 122.945 121.223 0.158 0.000 2.249 357 L HA 0.114 4.459 4.340 0.008 0.000 0.207 357 L C 0.169 177.128 176.870 0.149 0.000 1.090 357 L CA 0.808 55.721 54.840 0.122 0.000 0.802 357 L CB 0.234 42.341 42.059 0.080 0.000 0.947 357 L HN 0.610 nan 8.230 nan 0.000 0.453 358 D N -1.515 119.016 120.400 0.218 0.000 2.694 358 D HA 0.429 5.074 4.640 0.008 0.000 0.260 358 D C -1.892 174.547 176.300 0.232 0.000 1.250 358 D CA -0.540 53.570 54.000 0.183 0.000 0.763 358 D CB 1.699 42.563 40.800 0.106 0.000 1.311 358 D HN -0.211 nan 8.370 nan 0.000 0.420 359 L N 1.585 122.859 121.223 0.085 0.000 2.439 359 L HA 0.571 4.916 4.340 0.008 0.000 0.270 359 L C -1.630 175.166 176.870 -0.122 0.000 0.972 359 L CA -0.002 54.756 54.840 -0.135 0.000 0.836 359 L CB 1.627 43.541 42.059 -0.241 0.000 1.255 359 L HN 0.488 nan 8.230 nan 0.000 0.404 360 Q N 3.761 123.473 119.800 -0.146 0.000 2.342 360 Q HA 0.647 4.992 4.340 0.008 0.000 0.267 360 Q C -1.066 174.845 176.000 -0.148 0.000 1.038 360 Q CA -0.719 55.023 55.803 -0.102 0.000 0.832 360 Q CB 2.839 31.545 28.738 -0.054 0.000 1.323 360 Q HN 0.682 nan 8.270 nan 0.000 0.448 361 Q N 0.536 120.255 119.800 -0.135 0.000 3.323 361 Q HA 0.490 4.835 4.340 0.008 0.000 0.329 361 Q C -0.620 175.271 176.000 -0.183 0.000 0.939 361 Q CA -1.102 54.596 55.803 -0.175 0.000 0.828 361 Q CB 1.049 29.689 28.738 -0.165 0.000 1.564 361 Q HN 0.463 nan 8.270 nan 0.000 0.463 362 L N 3.661 124.741 121.223 -0.238 0.000 2.525 362 L HA 0.102 4.447 4.340 0.008 0.000 0.278 362 L C -1.874 174.939 176.870 -0.095 0.000 1.218 362 L CA -1.065 53.629 54.840 -0.244 0.000 0.878 362 L CB -0.300 41.591 42.059 -0.281 0.000 1.127 362 L HN 0.319 nan 8.230 nan 0.000 0.492 363 P HA 0.083 nan 4.420 nan 0.000 0.276 363 P C 0.486 177.875 177.300 0.148 0.000 1.244 363 P CA -0.563 62.579 63.100 0.070 0.000 0.801 363 P CB 1.132 32.888 31.700 0.094 0.000 1.006 364 S N 0.658 116.471 115.700 0.188 0.000 2.423 364 S HA -0.240 4.235 4.470 0.008 0.000 0.238 364 S C 1.298 176.008 174.600 0.183 0.000 1.028 364 S CA 1.792 60.117 58.200 0.208 0.000 1.000 364 S CB -1.181 62.181 63.200 0.270 0.000 0.797 364 S HN 0.627 nan 8.310 nan 0.000 0.487 365 D N 0.754 121.218 120.400 0.106 0.000 2.224 365 D HA -0.092 4.553 4.640 0.008 0.000 0.205 365 D C 0.398 176.622 176.300 -0.127 0.000 0.965 365 D CA 0.368 54.257 54.000 -0.185 0.000 0.852 365 D CB -0.793 39.641 40.800 -0.610 0.000 0.947 365 D HN 0.555 nan 8.370 nan 0.000 0.494 366 F N 1.847 121.743 119.950 -0.090 0.000 2.640 366 F HA 0.422 4.954 4.527 0.008 0.000 0.354 366 F C 0.954 176.706 175.800 -0.080 0.000 1.213 366 F CA -0.841 57.112 58.000 -0.079 0.000 1.314 366 F CB -0.026 38.917 39.000 -0.094 0.000 1.679 366 F HN -0.071 nan 8.300 nan 0.000 0.622 367 A N 1.551 124.373 122.820 0.003 0.000 2.584 367 A HA 0.312 4.637 4.320 0.008 0.000 0.239 367 A C 0.206 177.782 177.584 -0.014 0.000 1.043 367 A CA -0.148 51.881 52.037 -0.014 0.000 0.756 367 A CB -0.213 18.745 19.000 -0.070 0.000 0.963 367 A HN 0.500 nan 8.150 nan 0.000 0.511 368 V N 1.171 121.083 119.914 -0.005 0.000 2.732 368 V HA 0.570 4.695 4.120 0.008 0.000 0.310 368 V C 0.217 176.308 176.094 -0.006 0.000 1.053 368 V CA -1.267 61.032 62.300 -0.001 0.000 0.957 368 V CB 1.723 33.542 31.823 -0.008 0.000 1.018 368 V HN 0.847 nan 8.190 nan 0.000 0.452 369 N N 2.306 121.013 118.700 0.011 0.000 2.401 369 N HA 0.166 4.911 4.740 0.008 0.000 0.255 369 N C 0.885 176.400 175.510 0.009 0.000 1.110 369 N CA 0.153 53.209 53.050 0.010 0.000 0.949 369 N CB 1.411 39.923 38.487 0.042 0.000 1.110 369 N HN 0.817 nan 8.380 nan 0.000 0.490 370 V N 2.039 121.952 119.914 -0.003 0.000 2.720 370 V HA -0.160 3.965 4.120 0.008 0.000 0.256 370 V C 1.290 177.381 176.094 -0.004 0.000 1.082 370 V CA 1.392 63.689 62.300 -0.004 0.000 1.101 370 V CB -0.703 31.114 31.823 -0.009 0.000 0.693 370 V HN 0.492 nan 8.190 nan 0.000 0.479 371 Q N 0.467 120.265 119.800 -0.004 0.000 2.403 371 Q HA 0.195 4.539 4.340 0.008 0.000 0.203 371 Q C 0.380 176.379 176.000 -0.000 0.000 0.932 371 Q CA 0.827 56.625 55.803 -0.008 0.000 0.945 371 Q CB 0.041 28.770 28.738 -0.015 0.000 1.045 371 Q HN 0.767 nan 8.270 nan 0.000 0.511 372 D N -0.694 119.715 120.400 0.015 0.000 2.429 372 D HA 0.075 4.720 4.640 0.008 0.000 0.255 372 D C 0.017 176.337 176.300 0.034 0.000 1.257 372 D CA -0.090 53.927 54.000 0.028 0.000 0.890 372 D CB 0.647 41.478 40.800 0.052 0.000 1.267 372 D HN -0.176 nan 8.370 nan 0.000 0.521 373 E N 0.582 120.796 120.200 0.022 0.000 2.333 373 E HA -0.142 4.213 4.350 0.008 0.000 0.198 373 E C 1.653 178.272 176.600 0.031 0.000 1.007 373 E CA 1.227 57.638 56.400 0.019 0.000 0.845 373 E CB 0.112 29.819 29.700 0.011 0.000 0.766 373 E HN 0.397 nan 8.360 nan 0.000 0.507 374 S N -0.949 114.779 115.700 0.046 0.000 2.474 374 S HA -0.145 4.329 4.470 0.008 0.000 0.235 374 S C 1.914 176.570 174.600 0.095 0.000 0.997 374 S CA 1.020 59.258 58.200 0.062 0.000 0.949 374 S CB -0.507 62.729 63.200 0.060 0.000 0.766 374 S HN 0.289 nan 8.310 nan 0.000 0.517 375 S N 1.282 117.042 115.700 0.100 0.000 2.481 375 S HA 0.067 4.542 4.470 0.008 0.000 0.231 375 S C 0.943 175.616 174.600 0.122 0.000 0.996 375 S CA 0.204 58.494 58.200 0.150 0.000 0.942 375 S CB -0.749 62.532 63.200 0.134 0.000 0.768 375 S HN 0.477 nan 8.310 nan 0.000 0.520 376 N N 1.823 120.540 118.700 0.028 0.000 2.895 376 N HA 0.115 4.860 4.740 0.008 0.000 0.277 376 N C 0.441 175.894 175.510 -0.095 0.000 1.185 376 N CA -0.505 52.490 53.050 -0.091 0.000 1.106 376 N CB -0.138 38.300 38.487 -0.082 0.000 1.422 376 N HN 0.650 nan 8.380 nan 0.000 0.521 377 Y N 1.279 121.562 120.300 -0.028 0.000 2.373 377 Y HA 0.118 4.673 4.550 0.009 0.000 0.293 377 Y C 0.670 176.493 175.900 -0.128 0.000 1.129 377 Y CA -0.309 57.754 58.100 -0.062 0.000 1.226 377 Y CB -0.237 38.203 38.460 -0.033 0.000 1.000 377 Y HN 0.216 nan 8.280 nan 0.000 0.549 378 L N 2.638 123.640 121.223 -0.368 0.000 2.367 378 L HA 0.342 4.687 4.340 0.008 0.000 0.275 378 L C -0.886 175.845 176.870 -0.231 0.000 1.129 378 L CA -0.540 54.147 54.840 -0.255 0.000 0.839 378 L CB 0.607 42.441 42.059 -0.374 0.000 1.133 378 L HN 0.197 nan 8.230 nan 0.000 0.453 379 K N 4.469 124.728 120.400 -0.234 0.000 2.578 379 K HA 0.616 4.941 4.320 0.008 0.000 0.250 379 K C -1.718 174.790 176.600 -0.155 0.000 0.955 379 K CA -0.619 55.520 56.287 -0.245 0.000 0.825 379 K CB 2.195 34.543 32.500 -0.253 0.000 1.151 379 K HN 0.358 nan 8.250 nan 0.000 0.432 380 V N 4.024 123.837 119.914 -0.169 0.000 2.482 380 V HA 0.451 4.576 4.120 0.008 0.000 0.295 380 V C -1.109 174.948 176.094 -0.063 0.000 1.026 380 V CA -0.823 61.467 62.300 -0.017 0.000 0.856 380 V CB 0.809 32.623 31.823 -0.016 0.000 1.001 380 V HN 0.568 nan 8.190 nan 0.000 0.424 381 F N 1.971 122.052 119.950 0.220 0.000 2.427 381 F HA 0.581 5.113 4.527 0.008 0.000 0.346 381 F C 0.828 176.703 175.800 0.124 0.000 1.120 381 F CA -0.348 57.766 58.000 0.189 0.000 1.033 381 F CB 2.111 41.244 39.000 0.223 0.000 1.126 381 F HN 0.333 nan 8.300 nan 0.000 0.462 382 T N 5.824 120.570 114.554 0.320 0.000 2.756 382 T HA 0.634 4.989 4.350 0.008 0.000 0.290 382 T C -0.213 174.567 174.700 0.132 0.000 0.985 382 T CA -0.298 61.905 62.100 0.171 0.000 0.955 382 T CB 0.203 69.141 68.868 0.115 0.000 0.930 382 T HN 0.271 nan 8.240 nan 0.000 0.451 383 I N 2.960 123.560 120.570 0.050 0.000 2.465 383 I HA 0.476 4.651 4.170 0.008 0.000 0.291 383 I C -0.002 176.111 176.117 -0.007 0.000 1.014 383 I CA -0.973 60.280 61.300 -0.079 0.000 1.093 383 I CB 2.181 40.047 38.000 -0.225 0.000 1.267 383 I HN 0.312 nan 8.210 nan 0.000 0.431 384 K N 5.810 126.193 120.400 -0.029 0.000 2.138 384 K HA 0.724 5.049 4.320 0.008 0.000 0.263 384 K C -0.706 175.912 176.600 0.030 0.000 0.965 384 K CA -0.588 55.709 56.287 0.017 0.000 0.868 384 K CB 1.965 34.473 32.500 0.012 0.000 1.083 384 K HN 0.525 nan 8.250 nan 0.000 0.443 385 V N 0.000 119.961 119.914 0.078 0.000 2.409 385 V HA 0.000 4.125 4.120 0.008 0.000 0.244 385 V CA 0.000 62.366 62.300 0.110 0.000 1.235 385 V CB 0.000 31.930 31.823 0.179 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556