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 1koj_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLQQWHREHG SELNLRHLFD TDKERFNHFS LTLNTNHGHI DATA SEQUENCE LLDYSKNLVT EEVMHMLLDL AKSRGVEAAR ESMFNGEKIN STEDRAVLHV DATA SEQUENCE ALRNRSNTPI VVDGKDVMPE VNKVLDKMKA FCQRVRSGDW KGYTGKTITD DATA SEQUENCE VINIGIGGSD LGPLMVTEAL KPYSSGGPRV WFVSNIDGTH IAKTLACLNP DATA SEQUENCE ESSLFIIASK TFTTQETITN AKTAKDWFLL SAKDPSTVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMFEFWDWVG GRYSLWSAIG LSIALHVGFD NFEQLLSGAH DATA SEQUENCE WMDQHFRTTP LEKNAPVLLA MLGIWYINCF GCETQAVLPY DQYLHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKS TEEARKELQA DATA SEQUENCE AGKSPEDLMK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GVVWDINSFD QWGVELGKQL AKKIEPELDG SSPVTSHDSS TNGLINFIKQ DATA SEQUENCE QREAKI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.081 0.000 1.274 1 A CA 0.000 52.091 52.037 0.089 0.000 0.836 1 A CB 0.000 19.093 19.000 0.155 0.000 0.831 2 A N 0.927 123.786 122.820 0.065 0.000 1.892 2 A HA 0.025 4.351 4.320 0.010 0.000 0.218 2 A C 2.002 179.571 177.584 -0.025 0.000 1.188 2 A CA 2.332 54.384 52.037 0.026 0.000 0.631 2 A CB -0.693 18.320 19.000 0.022 0.000 0.822 2 A HN 1.934 nan 8.150 nan 0.000 0.447 3 L N -0.118 121.042 121.223 -0.105 0.000 1.971 3 L HA -0.181 4.165 4.340 0.010 0.000 0.215 3 L C 2.481 179.147 176.870 -0.339 0.000 1.072 3 L CA 2.984 57.615 54.840 -0.349 0.000 0.758 3 L CB -1.298 40.318 42.059 -0.738 0.000 0.889 3 L HN 0.398 nan 8.230 nan 0.000 0.433 4 T N -0.178 114.252 114.554 -0.206 0.000 2.803 4 T HA -0.218 4.138 4.350 0.010 0.000 0.269 4 T C 1.967 176.781 174.700 0.190 0.000 1.052 4 T CA 1.497 63.654 62.100 0.095 0.000 1.136 4 T CB -0.329 68.640 68.868 0.169 0.000 0.864 4 T HN 0.320 nan 8.240 nan 0.000 0.467 5 R N 1.591 122.152 120.500 0.102 0.000 2.297 5 R HA 0.116 4.462 4.340 0.010 0.000 0.197 5 R C 0.356 176.713 176.300 0.096 0.000 0.943 5 R CA -0.002 56.156 56.100 0.096 0.000 1.038 5 R CB -0.308 30.031 30.300 0.064 0.000 0.957 5 R HN 0.334 nan 8.270 nan 0.000 0.484 6 N N 1.488 120.253 118.700 0.108 0.000 2.470 6 N HA 0.055 4.801 4.740 0.010 0.000 0.268 6 N C -1.571 174.026 175.510 0.145 0.000 1.136 6 N CA -1.346 51.766 53.050 0.103 0.000 0.961 6 N CB 1.377 39.911 38.487 0.079 0.000 1.067 6 N HN -0.078 nan 8.380 nan 0.000 0.468 7 P HA -0.154 nan 4.420 nan 0.000 0.218 7 P C 0.560 177.904 177.300 0.073 0.000 1.149 7 P CA 1.227 64.372 63.100 0.076 0.000 0.817 7 P CB 0.384 32.112 31.700 0.047 0.000 0.785 8 Q N -1.044 118.799 119.800 0.072 0.000 2.119 8 Q HA -0.082 4.265 4.340 0.010 0.000 0.201 8 Q C 1.976 178.037 176.000 0.102 0.000 0.972 8 Q CA 1.160 56.994 55.803 0.051 0.000 0.847 8 Q CB -1.312 27.436 28.738 0.017 0.000 0.903 8 Q HN 0.238 nan 8.270 nan 0.000 0.433 9 F N 0.856 120.809 119.950 0.006 0.000 2.146 9 F HA -0.176 4.357 4.527 0.010 0.000 0.298 9 F C 1.882 177.717 175.800 0.058 0.000 1.096 9 F CA 1.276 59.292 58.000 0.027 0.000 1.275 9 F CB -0.017 38.990 39.000 0.011 0.000 1.008 9 F HN 0.017 nan 8.300 nan 0.000 0.480 10 Q N 0.823 120.620 119.800 -0.005 0.000 2.084 10 Q HA -0.227 4.119 4.340 0.010 0.000 0.202 10 Q C 2.330 178.293 176.000 -0.062 0.000 0.978 10 Q CA 1.686 57.438 55.803 -0.084 0.000 0.844 10 Q CB -0.639 28.121 28.738 0.038 0.000 0.898 10 Q HN 0.495 nan 8.270 nan 0.000 0.426 11 K N 0.348 120.747 120.400 -0.001 0.000 2.057 11 K HA -0.144 4.183 4.320 0.010 0.000 0.207 11 K C 2.116 178.763 176.600 0.079 0.000 1.049 11 K CA 0.755 57.067 56.287 0.043 0.000 0.931 11 K CB -0.101 32.421 32.500 0.036 0.000 0.714 11 K HN 0.088 nan 8.250 nan 0.000 0.440 12 L N 1.637 122.877 121.223 0.028 0.000 2.056 12 L HA -0.174 4.172 4.340 0.010 0.000 0.207 12 L C 2.603 179.567 176.870 0.158 0.000 1.078 12 L CA 1.685 56.590 54.840 0.109 0.000 0.749 12 L CB -0.497 41.611 42.059 0.082 0.000 0.901 12 L HN 0.303 nan 8.230 nan 0.000 0.433 13 Q N -1.044 118.682 119.800 -0.123 0.000 2.061 13 Q HA -0.317 4.029 4.340 0.010 0.000 0.204 13 Q C 2.284 178.302 176.000 0.029 0.000 0.984 13 Q CA 2.102 57.804 55.803 -0.169 0.000 0.846 13 Q CB -0.223 28.230 28.738 -0.474 0.000 0.902 13 Q HN 0.564 nan 8.270 nan 0.000 0.421 14 Q N -0.248 119.576 119.800 0.041 0.000 2.084 14 Q HA -0.188 4.158 4.340 0.010 0.000 0.202 14 Q C 1.482 177.573 176.000 0.153 0.000 0.978 14 Q CA 2.098 57.946 55.803 0.075 0.000 0.844 14 Q CB -0.724 28.055 28.738 0.069 0.000 0.898 14 Q HN 0.615 nan 8.270 nan 0.000 0.426 15 W N -0.159 121.185 121.300 0.073 0.000 2.358 15 W HA -0.203 4.463 4.660 0.010 0.000 0.303 15 W C 2.307 178.946 176.519 0.199 0.000 1.208 15 W CA 2.143 59.559 57.345 0.120 0.000 1.274 15 W CB -0.528 28.974 29.460 0.069 0.000 1.138 15 W HN 0.498 nan 8.180 nan 0.000 0.515 16 H N 0.157 119.465 119.070 0.397 0.000 2.353 16 H HA -0.010 4.552 4.556 0.010 0.000 0.300 16 H C 1.757 177.041 175.328 -0.074 0.000 1.090 16 H CA 1.990 58.147 56.048 0.182 0.000 1.327 16 H CB -0.189 29.556 29.762 -0.028 0.000 1.383 16 H HN -0.005 nan 8.280 nan 0.000 0.508 17 R N 0.145 120.586 120.500 -0.099 0.000 2.340 17 R HA 0.020 4.366 4.340 0.010 0.000 0.215 17 R C 0.912 177.099 176.300 -0.188 0.000 1.017 17 R CA 0.641 56.636 56.100 -0.176 0.000 1.111 17 R CB 0.167 30.427 30.300 -0.066 0.000 1.049 17 R HN 0.549 nan 8.270 nan 0.000 0.490 18 E N -1.524 118.540 120.200 -0.226 0.000 2.603 18 E HA 0.047 4.404 4.350 0.010 0.000 0.218 18 E C 0.198 176.443 176.600 -0.591 0.000 0.878 18 E CA 0.160 56.387 56.400 -0.288 0.000 1.348 18 E CB 0.608 30.239 29.700 -0.115 0.000 1.318 18 E HN 0.331 nan 8.360 nan 0.000 0.673 19 H N -2.497 116.196 119.070 -0.627 0.000 3.838 19 H HA 0.249 4.811 4.556 0.010 0.000 0.255 19 H C 1.488 176.566 175.328 -0.415 0.000 1.074 19 H CA 0.307 55.970 56.048 -0.642 0.000 1.143 19 H CB 0.092 29.133 29.762 -1.202 0.000 1.479 19 H HN 0.141 nan 8.280 nan 0.000 0.644 20 G N 0.515 109.126 108.800 -0.316 0.000 2.649 20 G HA2 -0.401 3.565 3.960 0.010 0.000 0.220 20 G HA3 -0.401 3.565 3.960 0.010 0.000 0.220 20 G C 1.965 176.829 174.900 -0.061 0.000 1.189 20 G CA 1.775 46.734 45.100 -0.235 0.000 0.777 20 G HN 0.415 nan 8.290 nan 0.000 0.602 21 S N -0.168 115.410 115.700 -0.204 0.000 2.413 21 S HA -0.153 4.323 4.470 0.010 0.000 0.237 21 S C 1.196 175.816 174.600 0.033 0.000 1.044 21 S CA 1.327 59.496 58.200 -0.052 0.000 1.024 21 S CB -0.176 62.959 63.200 -0.108 0.000 0.829 21 S HN 0.456 nan 8.310 nan 0.000 0.475 22 E N 1.004 121.211 120.200 0.011 0.000 2.103 22 E HA 0.377 4.733 4.350 0.010 0.000 0.254 22 E C -1.432 175.267 176.600 0.165 0.000 0.940 22 E CA -0.123 56.308 56.400 0.052 0.000 0.771 22 E CB 0.167 29.858 29.700 -0.016 0.000 1.153 22 E HN 0.383 nan 8.360 nan 0.000 0.428 23 L N 4.517 125.872 121.223 0.220 0.000 2.752 23 L HA 0.253 4.599 4.340 0.010 0.000 0.257 23 L C -0.715 176.301 176.870 0.242 0.000 0.968 23 L CA -0.363 54.651 54.840 0.290 0.000 0.953 23 L CB 1.596 43.928 42.059 0.455 0.000 1.286 23 L HN 0.277 nan 8.230 nan 0.000 0.443 24 N N 3.817 122.643 118.700 0.210 0.000 2.446 24 N HA 0.356 5.102 4.740 0.010 0.000 0.265 24 N C 0.842 176.495 175.510 0.239 0.000 0.975 24 N CA -0.444 52.725 53.050 0.199 0.000 0.928 24 N CB 1.952 40.539 38.487 0.168 0.000 1.160 24 N HN 0.596 nan 8.380 nan 0.000 0.495 25 L N 2.963 124.320 121.223 0.224 0.000 1.989 25 L HA -0.170 4.176 4.340 0.010 0.000 0.211 25 L C 2.579 179.669 176.870 0.366 0.000 1.071 25 L CA 1.338 56.352 54.840 0.290 0.000 0.749 25 L CB -0.307 41.902 42.059 0.251 0.000 0.890 25 L HN 0.593 nan 8.230 nan 0.000 0.431 26 R N -0.830 119.814 120.500 0.240 0.000 2.117 26 R HA -0.258 4.088 4.340 0.010 0.000 0.243 26 R C 2.411 178.849 176.300 0.229 0.000 1.143 26 R CA 1.947 58.164 56.100 0.196 0.000 0.968 26 R CB -0.275 30.097 30.300 0.120 0.000 0.863 26 R HN 0.410 nan 8.270 nan 0.000 0.444 27 H N 0.021 119.178 119.070 0.144 0.000 2.326 27 H HA -0.024 4.538 4.556 0.010 0.000 0.301 27 H C 1.916 177.312 175.328 0.113 0.000 1.081 27 H CA 1.887 58.003 56.048 0.115 0.000 1.334 27 H CB -0.164 29.655 29.762 0.095 0.000 1.385 27 H HN 0.139 nan 8.280 nan 0.000 0.504 28 L N -0.827 120.457 121.223 0.103 0.000 2.042 28 L HA -0.197 4.149 4.340 0.010 0.000 0.210 28 L C 2.081 178.868 176.870 -0.138 0.000 1.076 28 L CA 1.405 56.215 54.840 -0.049 0.000 0.749 28 L CB -0.518 41.491 42.059 -0.083 0.000 0.893 28 L HN 0.272 nan 8.230 nan 0.000 0.432 29 F N 0.100 120.030 119.950 -0.033 0.000 2.234 29 F HA -0.174 4.359 4.527 0.010 0.000 0.299 29 F C 2.137 177.913 175.800 -0.040 0.000 1.087 29 F CA 1.117 59.105 58.000 -0.020 0.000 1.340 29 F CB -0.344 38.650 39.000 -0.010 0.000 1.031 29 F HN 0.106 nan 8.300 nan 0.000 0.500 30 D N -1.052 119.404 120.400 0.093 0.000 2.348 30 D HA -0.068 4.578 4.640 0.010 0.000 0.216 30 D C 2.042 178.300 176.300 -0.070 0.000 0.970 30 D CA 1.495 55.501 54.000 0.009 0.000 0.889 30 D CB -0.432 40.364 40.800 -0.007 0.000 0.912 30 D HN 0.332 nan 8.370 nan 0.000 0.524 31 T N -3.477 110.995 114.554 -0.136 0.000 3.040 31 T HA 0.110 4.466 4.350 0.010 0.000 0.266 31 T C 0.047 174.716 174.700 -0.053 0.000 1.005 31 T CA -0.442 61.580 62.100 -0.129 0.000 0.906 31 T CB 0.733 69.456 68.868 -0.242 0.000 1.082 31 T HN -0.179 nan 8.240 nan 0.000 0.531 32 D N 0.771 121.149 120.400 -0.036 0.000 2.375 32 D HA 0.283 4.929 4.640 0.010 0.000 0.241 32 D C 0.177 176.495 176.300 0.030 0.000 1.361 32 D CA -0.521 53.481 54.000 0.003 0.000 0.995 32 D CB 1.347 42.144 40.800 -0.005 0.000 1.312 32 D HN -0.191 nan 8.370 nan 0.000 0.576 33 K N 2.226 122.661 120.400 0.058 0.000 2.437 33 K HA 0.163 4.489 4.320 0.010 0.000 0.198 33 K C 0.492 177.150 176.600 0.096 0.000 1.024 33 K CA 0.070 56.408 56.287 0.085 0.000 1.148 33 K CB 0.695 33.235 32.500 0.067 0.000 0.860 33 K HN 0.449 nan 8.250 nan 0.000 0.515 34 E N 0.389 120.649 120.200 0.101 0.000 2.526 34 E HA 0.069 4.426 4.350 0.010 0.000 0.208 34 E C 1.520 178.201 176.600 0.136 0.000 0.997 34 E CA -0.103 56.339 56.400 0.071 0.000 0.961 34 E CB 0.492 30.220 29.700 0.046 0.000 1.030 34 E HN 0.213 nan 8.360 nan 0.000 0.483 35 R N 0.247 120.845 120.500 0.164 0.000 2.094 35 R HA -0.192 4.154 4.340 0.010 0.000 0.239 35 R C 2.130 178.587 176.300 0.262 0.000 1.137 35 R CA 1.627 57.841 56.100 0.189 0.000 0.943 35 R CB -0.357 29.780 30.300 -0.270 0.000 0.850 35 R HN 0.118 nan 8.270 nan 0.000 0.433 36 F N 2.014 122.028 119.950 0.107 0.000 2.091 36 F HA -0.266 4.268 4.527 0.010 0.000 0.299 36 F C 1.919 177.735 175.800 0.027 0.000 1.103 36 F CA 1.869 59.933 58.000 0.105 0.000 1.228 36 F CB -0.505 38.561 39.000 0.109 0.000 0.984 36 F HN 0.109 nan 8.300 nan 0.000 0.477 37 N N -0.230 118.420 118.700 -0.084 0.000 2.149 37 N HA -0.210 4.536 4.740 0.010 0.000 0.188 37 N C 1.694 176.979 175.510 -0.374 0.000 1.019 37 N CA 1.905 54.781 53.050 -0.290 0.000 0.857 37 N CB -0.692 37.657 38.487 -0.230 0.000 0.997 37 N HN 0.551 nan 8.380 nan 0.000 0.426 38 H N -1.845 117.088 119.070 -0.228 0.000 2.512 38 H HA 0.103 4.666 4.556 0.010 0.000 0.279 38 H C 0.163 175.027 175.328 -0.774 0.000 0.999 38 H CA 0.555 56.328 56.048 -0.459 0.000 1.283 38 H CB 0.207 29.657 29.762 -0.519 0.000 1.421 38 H HN 0.101 nan 8.280 nan 0.000 0.554 39 F N 0.720 120.466 119.950 -0.340 0.000 2.879 39 F HA 0.272 4.805 4.527 0.010 0.000 0.354 39 F C -0.023 175.061 175.800 -1.194 0.000 1.291 39 F CA -0.576 56.931 58.000 -0.822 0.000 1.238 39 F CB 0.671 39.290 39.000 -0.635 0.000 1.005 39 F HN -0.077 nan 8.300 nan 0.000 0.508 40 S N 0.607 115.914 115.700 -0.655 0.000 2.546 40 S HA 0.827 5.304 4.470 0.010 0.000 0.274 40 S C -1.543 172.956 174.600 -0.168 0.000 1.121 40 S CA -0.771 57.140 58.200 -0.482 0.000 0.887 40 S CB 2.518 65.139 63.200 -0.963 0.000 1.094 40 S HN 0.165 nan 8.310 nan 0.000 0.474 41 L N 1.703 122.954 121.223 0.047 0.000 2.409 41 L HA 0.753 5.099 4.340 0.010 0.000 0.272 41 L C -0.918 176.023 176.870 0.118 0.000 0.980 41 L CA 0.168 55.078 54.840 0.117 0.000 0.826 41 L CB 2.126 44.322 42.059 0.230 0.000 1.268 41 L HN 0.919 nan 8.230 nan 0.000 0.407 42 T N 6.162 120.781 114.554 0.108 0.000 2.779 42 T HA 0.630 4.986 4.350 0.010 0.000 0.280 42 T C -0.495 174.292 174.700 0.145 0.000 0.987 42 T CA -0.283 61.902 62.100 0.142 0.000 0.966 42 T CB 0.909 69.870 68.868 0.155 0.000 0.933 42 T HN 0.440 nan 8.240 nan 0.000 0.442 43 L N 3.805 125.104 121.223 0.126 0.000 2.325 43 L HA 0.504 4.850 4.340 0.010 0.000 0.281 43 L C 0.332 177.151 176.870 -0.085 0.000 1.004 43 L CA -0.721 54.178 54.840 0.098 0.000 0.823 43 L CB 1.461 43.586 42.059 0.109 0.000 1.236 43 L HN 0.619 nan 8.230 nan 0.000 0.415 44 N N 1.130 119.744 118.700 -0.144 0.000 2.501 44 N HA 0.129 4.876 4.740 0.010 0.000 0.245 44 N C 0.742 176.039 175.510 -0.354 0.000 0.974 44 N CA -0.280 52.454 53.050 -0.526 0.000 0.941 44 N CB 1.159 39.371 38.487 -0.459 0.000 1.122 44 N HN 0.720 nan 8.380 nan 0.000 0.507 45 T N 0.567 114.743 114.554 -0.629 0.000 3.129 45 T HA 0.130 4.486 4.350 0.010 0.000 0.251 45 T C 0.528 174.933 174.700 -0.493 0.000 1.117 45 T CA 0.151 61.708 62.100 -0.904 0.000 1.034 45 T CB -0.549 67.629 68.868 -1.149 0.000 0.968 45 T HN 0.831 nan 8.240 nan 0.000 0.526 46 N N 0.414 118.853 118.700 -0.435 0.000 2.936 46 N HA -0.178 4.568 4.740 0.010 0.000 0.236 46 N C -0.393 174.605 175.510 -0.854 0.000 0.930 46 N CA 1.123 53.872 53.050 -0.501 0.000 0.966 46 N CB -0.982 37.251 38.487 -0.424 0.000 1.090 46 N HN 0.584 nan 8.380 nan 0.000 0.592 47 H N -0.911 117.894 119.070 -0.443 0.000 2.904 47 H HA 0.440 5.002 4.556 0.010 0.000 0.242 47 H C 0.846 176.007 175.328 -0.279 0.000 1.193 47 H CA 0.667 56.417 56.048 -0.497 0.000 0.946 47 H CB 0.799 29.868 29.762 -1.155 0.000 2.135 47 H HN 0.398 nan 8.280 nan 0.000 0.652 48 G N 0.537 109.268 108.800 -0.116 0.000 2.375 48 G HA2 -0.060 3.906 3.960 0.010 0.000 0.663 48 G HA3 -0.060 3.906 3.960 0.010 0.000 0.663 48 G C -1.436 173.454 174.900 -0.017 0.000 1.391 48 G CA -1.016 44.104 45.100 0.033 0.000 0.949 48 G HN 0.308 nan 8.290 nan 0.000 0.646 49 H N -0.370 118.697 119.070 -0.005 0.000 2.533 49 H HA 0.655 5.217 4.556 0.010 0.000 0.343 49 H C -0.170 175.197 175.328 0.065 0.000 1.160 49 H CA -0.343 55.707 56.048 0.004 0.000 1.218 49 H CB 2.126 31.902 29.762 0.023 0.000 1.566 49 H HN 0.362 nan 8.280 nan 0.000 0.522 50 I N 3.608 124.269 120.570 0.151 0.000 2.439 50 I HA 0.047 4.224 4.170 0.010 0.000 0.285 50 I C -0.903 175.326 176.117 0.186 0.000 1.021 50 I CA -0.745 60.664 61.300 0.182 0.000 1.091 50 I CB 1.937 39.995 38.000 0.096 0.000 1.242 50 I HN 0.135 nan 8.210 nan 0.000 0.439 51 L N 8.320 129.672 121.223 0.215 0.000 2.272 51 L HA 0.527 4.873 4.340 0.010 0.000 0.289 51 L C -1.114 175.897 176.870 0.235 0.000 1.032 51 L CA -0.406 54.562 54.840 0.213 0.000 0.810 51 L CB 1.376 43.568 42.059 0.222 0.000 1.205 51 L HN 0.520 nan 8.230 nan 0.000 0.422 52 L N 5.417 126.776 121.223 0.226 0.000 2.301 52 L HA 0.499 4.845 4.340 0.010 0.000 0.278 52 L C -1.016 176.032 176.870 0.296 0.000 1.022 52 L CA -0.049 54.953 54.840 0.269 0.000 0.854 52 L CB 0.801 43.012 42.059 0.253 0.000 1.226 52 L HN 0.688 nan 8.230 nan 0.000 0.429 53 D N 3.690 124.272 120.400 0.303 0.000 2.443 53 D HA 0.167 4.813 4.640 0.010 0.000 0.221 53 D C -0.245 176.236 176.300 0.301 0.000 1.097 53 D CA -0.199 53.960 54.000 0.264 0.000 0.865 53 D CB 0.483 41.516 40.800 0.389 0.000 1.034 53 D HN 0.547 nan 8.370 nan 0.000 0.511 54 Y N 1.488 121.914 120.300 0.210 0.000 2.681 54 Y HA 0.239 4.795 4.550 0.010 0.000 0.267 54 Y C 1.522 177.556 175.900 0.222 0.000 1.166 54 Y CA -0.259 57.971 58.100 0.217 0.000 1.209 54 Y CB -0.359 38.223 38.460 0.204 0.000 1.161 54 Y HN 0.206 nan 8.280 nan 0.000 0.534 55 S N 0.280 116.027 115.700 0.079 0.000 2.428 55 S HA -0.080 4.396 4.470 0.010 0.000 0.230 55 S C 1.087 175.824 174.600 0.228 0.000 1.014 55 S CA 0.431 58.669 58.200 0.064 0.000 0.957 55 S CB -0.309 63.035 63.200 0.239 0.000 0.784 55 S HN 0.510 nan 8.310 nan 0.000 0.499 56 K N 2.022 122.612 120.400 0.317 0.000 2.911 56 K HA 0.257 4.584 4.320 0.010 0.000 0.239 56 K C -0.458 176.279 176.600 0.228 0.000 1.090 56 K CA -0.117 56.347 56.287 0.296 0.000 1.225 56 K CB -0.230 32.335 32.500 0.107 0.000 1.087 56 K HN 0.360 nan 8.250 nan 0.000 0.464 57 N N 0.882 119.716 118.700 0.224 0.000 2.384 57 N HA 0.241 4.988 4.740 0.010 0.000 0.301 57 N C -0.164 175.497 175.510 0.252 0.000 1.133 57 N CA -0.555 52.678 53.050 0.305 0.000 0.853 57 N CB 1.562 40.276 38.487 0.378 0.000 1.241 57 N HN 0.042 nan 8.380 nan 0.000 0.502 58 L N 2.103 123.566 121.223 0.401 0.000 2.416 58 L HA 0.131 4.477 4.340 0.010 0.000 0.243 58 L C 0.062 177.207 176.870 0.459 0.000 1.373 58 L CA -0.282 54.810 54.840 0.419 0.000 1.227 58 L CB -0.825 41.514 42.059 0.468 0.000 1.428 58 L HN 0.221 nan 8.230 nan 0.000 0.425 59 V N -1.815 118.182 119.914 0.139 0.000 3.159 59 V HA 0.883 5.009 4.120 0.010 0.000 0.308 59 V C -0.177 175.830 176.094 -0.144 0.000 1.190 59 V CA -0.473 61.800 62.300 -0.045 0.000 1.037 59 V CB 2.146 33.873 31.823 -0.161 0.000 1.060 59 V HN 0.315 nan 8.190 nan 0.000 0.437 60 T N -1.436 113.069 114.554 -0.081 0.000 2.864 60 T HA 0.607 4.963 4.350 0.010 0.000 0.289 60 T C 0.511 175.298 174.700 0.144 0.000 1.082 60 T CA 0.022 62.139 62.100 0.029 0.000 1.009 60 T CB 2.001 70.896 68.868 0.046 0.000 1.234 60 T HN 0.701 nan 8.240 nan 0.000 0.526 61 E N 0.545 120.866 120.200 0.201 0.000 2.118 61 E HA -0.129 4.227 4.350 0.010 0.000 0.195 61 E C 1.839 178.383 176.600 -0.093 0.000 0.992 61 E CA 1.908 58.318 56.400 0.017 0.000 0.804 61 E CB -0.360 29.272 29.700 -0.113 0.000 0.741 61 E HN 0.847 nan 8.360 nan 0.000 0.458 62 E N 0.169 120.276 120.200 -0.154 0.000 2.077 62 E HA -0.155 4.201 4.350 0.010 0.000 0.193 62 E C 2.079 178.409 176.600 -0.450 0.000 0.989 62 E CA 1.332 57.568 56.400 -0.273 0.000 0.800 62 E CB -0.222 29.284 29.700 -0.323 0.000 0.746 62 E HN 0.067 nan 8.360 nan 0.000 0.452 63 V N 1.017 120.583 119.914 -0.580 0.000 2.358 63 V HA -0.251 3.875 4.120 0.010 0.000 0.246 63 V C 2.204 177.990 176.094 -0.514 0.000 1.047 63 V CA 1.465 63.312 62.300 -0.757 0.000 1.035 63 V CB -0.393 30.914 31.823 -0.860 0.000 0.658 63 V HN 0.312 nan 8.190 nan 0.000 0.452 64 M N -0.368 119.065 119.600 -0.279 0.000 2.117 64 M HA -0.155 4.331 4.480 0.010 0.000 0.262 64 M C 2.238 178.452 176.300 -0.145 0.000 1.065 64 M CA 1.954 57.154 55.300 -0.167 0.000 1.114 64 M CB -1.554 31.048 32.600 0.003 0.000 1.361 64 M HN 0.516 nan 8.290 nan 0.000 0.408 65 H N 0.296 119.240 119.070 -0.209 0.000 2.353 65 H HA -0.017 4.545 4.556 0.010 0.000 0.300 65 H C 1.943 177.163 175.328 -0.180 0.000 1.090 65 H CA 1.972 57.914 56.048 -0.177 0.000 1.327 65 H CB -0.031 29.630 29.762 -0.169 0.000 1.383 65 H HN 0.265 nan 8.280 nan 0.000 0.508 66 M N -0.589 118.837 119.600 -0.290 0.000 2.175 66 M HA -0.122 4.364 4.480 0.010 0.000 0.264 66 M C 2.210 178.359 176.300 -0.252 0.000 1.063 66 M CA 1.232 56.352 55.300 -0.301 0.000 1.119 66 M CB -0.102 32.326 32.600 -0.287 0.000 1.377 66 M HN 0.290 nan 8.290 nan 0.000 0.415 67 L N -0.131 120.938 121.223 -0.256 0.000 2.056 67 L HA -0.189 4.157 4.340 0.010 0.000 0.207 67 L C 2.269 179.042 176.870 -0.162 0.000 1.078 67 L CA 1.031 55.760 54.840 -0.185 0.000 0.749 67 L CB -0.475 41.450 42.059 -0.223 0.000 0.901 67 L HN 0.322 nan 8.230 nan 0.000 0.433 68 L N -0.785 120.323 121.223 -0.192 0.000 2.156 68 L HA -0.165 4.181 4.340 0.010 0.000 0.208 68 L C 2.063 178.820 176.870 -0.188 0.000 1.095 68 L CA 0.691 55.432 54.840 -0.165 0.000 0.770 68 L CB -0.496 41.479 42.059 -0.141 0.000 0.914 68 L HN 0.257 nan 8.230 nan 0.000 0.439 69 D N 0.065 120.299 120.400 -0.276 0.000 2.178 69 D HA -0.158 4.488 4.640 0.010 0.000 0.202 69 D C 2.069 178.285 176.300 -0.141 0.000 0.974 69 D CA 0.972 54.823 54.000 -0.248 0.000 0.841 69 D CB 0.076 40.675 40.800 -0.334 0.000 0.953 69 D HN 0.162 nan 8.370 nan 0.000 0.478 70 L N 1.010 122.164 121.223 -0.116 0.000 2.056 70 L HA -0.008 4.339 4.340 0.010 0.000 0.207 70 L C 2.128 178.955 176.870 -0.071 0.000 1.078 70 L CA 1.596 56.402 54.840 -0.057 0.000 0.749 70 L CB -0.753 41.300 42.059 -0.010 0.000 0.901 70 L HN -0.058 nan 8.230 nan 0.000 0.433 71 A N -0.569 122.198 122.820 -0.089 0.000 1.940 71 A HA -0.261 4.065 4.320 0.010 0.000 0.219 71 A C 2.467 180.004 177.584 -0.078 0.000 1.176 71 A CA 2.044 54.029 52.037 -0.086 0.000 0.631 71 A CB -0.599 18.353 19.000 -0.080 0.000 0.814 71 A HN 0.509 nan 8.150 nan 0.000 0.446 72 K N 0.146 120.496 120.400 -0.083 0.000 1.984 72 K HA -0.138 4.188 4.320 0.010 0.000 0.209 72 K C 2.347 178.910 176.600 -0.062 0.000 1.046 72 K CA 1.731 57.973 56.287 -0.075 0.000 0.934 72 K CB -0.237 32.213 32.500 -0.084 0.000 0.717 72 K HN 0.605 nan 8.250 nan 0.000 0.438 73 S N 0.449 116.115 115.700 -0.058 0.000 2.442 73 S HA -0.046 4.430 4.470 0.010 0.000 0.236 73 S C 1.606 176.184 174.600 -0.036 0.000 1.007 73 S CA 0.573 58.749 58.200 -0.040 0.000 0.965 73 S CB -0.125 63.058 63.200 -0.029 0.000 0.773 73 S HN 0.215 nan 8.310 nan 0.000 0.504 74 R N 1.073 121.544 120.500 -0.049 0.000 2.310 74 R HA 0.237 4.583 4.340 0.010 0.000 0.202 74 R C 1.461 177.730 176.300 -0.052 0.000 0.933 74 R CA 0.498 56.566 56.100 -0.054 0.000 1.054 74 R CB -0.939 29.312 30.300 -0.082 0.000 0.985 74 R HN 0.651 nan 8.270 nan 0.000 0.489 75 G N 0.906 109.678 108.800 -0.046 0.000 2.221 75 G HA2 -0.266 3.700 3.960 0.010 0.000 0.265 75 G HA3 -0.266 3.700 3.960 0.010 0.000 0.265 75 G C 0.946 175.824 174.900 -0.036 0.000 1.041 75 G CA 0.411 45.488 45.100 -0.038 0.000 0.807 75 G HN 0.194 nan 8.290 nan 0.000 0.502 76 V N -0.074 119.812 119.914 -0.047 0.000 2.282 76 V HA -0.255 3.871 4.120 0.010 0.000 0.249 76 V C 2.686 178.784 176.094 0.007 0.000 1.057 76 V CA 2.966 65.253 62.300 -0.023 0.000 1.032 76 V CB -0.522 31.294 31.823 -0.012 0.000 0.645 76 V HN 0.715 nan 8.190 nan 0.000 0.447 77 E N 0.485 120.651 120.200 -0.056 0.000 2.058 77 E HA -0.229 4.127 4.350 0.010 0.000 0.194 77 E C 2.347 178.902 176.600 -0.076 0.000 0.997 77 E CA 1.403 57.735 56.400 -0.114 0.000 0.801 77 E CB -0.434 29.182 29.700 -0.140 0.000 0.746 77 E HN 0.602 nan 8.360 nan 0.000 0.450 78 A N 1.627 124.422 122.820 -0.042 0.000 1.908 78 A HA -0.147 4.179 4.320 0.010 0.000 0.218 78 A C 2.426 180.033 177.584 0.037 0.000 1.181 78 A CA 1.837 53.862 52.037 -0.020 0.000 0.627 78 A CB -0.704 18.287 19.000 -0.015 0.000 0.818 78 A HN 0.300 nan 8.150 nan 0.000 0.445 79 A N -0.440 122.432 122.820 0.086 0.000 1.930 79 A HA -0.150 4.176 4.320 0.010 0.000 0.217 79 A C 2.246 180.061 177.584 0.386 0.000 1.175 79 A CA 1.661 53.822 52.037 0.207 0.000 0.627 79 A CB -0.508 18.581 19.000 0.149 0.000 0.815 79 A HN 0.571 nan 8.150 nan 0.000 0.443 80 R N -0.367 120.336 120.500 0.338 0.000 2.083 80 R HA -0.167 4.179 4.340 0.010 0.000 0.237 80 R C 1.839 178.198 176.300 0.097 0.000 1.137 80 R CA 1.742 58.001 56.100 0.264 0.000 0.951 80 R CB -0.232 29.986 30.300 -0.137 0.000 0.851 80 R HN 0.442 nan 8.270 nan 0.000 0.434 81 E N 0.334 120.519 120.200 -0.024 0.000 2.110 81 E HA -0.112 4.244 4.350 0.010 0.000 0.193 81 E C 2.065 178.677 176.600 0.020 0.000 0.988 81 E CA 1.256 57.623 56.400 -0.055 0.000 0.804 81 E CB -0.262 29.378 29.700 -0.100 0.000 0.745 81 E HN 0.279 nan 8.360 nan 0.000 0.458 82 S N 0.967 116.696 115.700 0.048 0.000 2.383 82 S HA -0.146 4.330 4.470 0.010 0.000 0.229 82 S C 1.892 176.501 174.600 0.014 0.000 1.030 82 S CA 1.358 59.581 58.200 0.038 0.000 1.002 82 S CB -0.177 63.066 63.200 0.072 0.000 0.829 82 S HN 0.297 nan 8.310 nan 0.000 0.467 83 M N 0.100 119.722 119.600 0.037 0.000 2.077 83 M HA -0.060 4.426 4.480 0.010 0.000 0.261 83 M C 1.476 177.650 176.300 -0.211 0.000 1.070 83 M CA 1.686 56.906 55.300 -0.133 0.000 1.125 83 M CB -0.237 32.187 32.600 -0.293 0.000 1.339 83 M HN 0.248 nan 8.290 nan 0.000 0.409 84 F N 1.098 120.892 119.950 -0.260 0.000 2.269 84 F HA -0.145 4.388 4.527 0.010 0.000 0.301 84 F C 1.890 177.553 175.800 -0.229 0.000 1.082 84 F CA 1.121 58.966 58.000 -0.258 0.000 1.360 84 F CB -0.636 38.221 39.000 -0.239 0.000 1.041 84 F HN 0.311 nan 8.300 nan 0.000 0.512 85 N N -0.183 118.507 118.700 -0.017 0.000 2.461 85 N HA 0.070 4.816 4.740 0.010 0.000 0.188 85 N C 1.656 177.084 175.510 -0.137 0.000 1.134 85 N CA 1.000 54.006 53.050 -0.074 0.000 0.878 85 N CB 0.081 38.536 38.487 -0.054 0.000 0.972 85 N HN 0.316 nan 8.380 nan 0.000 0.456 86 G N 0.856 109.537 108.800 -0.198 0.000 2.143 86 G HA2 -0.278 3.688 3.960 0.010 0.000 0.249 86 G HA3 -0.278 3.688 3.960 0.010 0.000 0.249 86 G C -0.117 174.684 174.900 -0.166 0.000 0.981 86 G CA -0.101 44.847 45.100 -0.254 0.000 0.665 86 G HN 0.405 nan 8.290 nan 0.000 0.528 87 E N 0.155 120.292 120.200 -0.106 0.000 2.398 87 E HA 0.278 4.634 4.350 0.010 0.000 0.263 87 E C 0.440 177.018 176.600 -0.037 0.000 1.046 87 E CA -0.139 56.230 56.400 -0.052 0.000 0.908 87 E CB 0.478 30.166 29.700 -0.020 0.000 0.963 87 E HN 0.284 nan 8.360 nan 0.000 0.431 88 K N 3.150 123.551 120.400 0.001 0.000 2.480 88 K HA 0.065 4.391 4.320 0.010 0.000 0.241 88 K C 1.092 177.731 176.600 0.065 0.000 1.261 88 K CA -0.023 56.284 56.287 0.033 0.000 1.193 88 K CB -0.543 31.990 32.500 0.055 0.000 1.598 88 K HN 0.509 nan 8.250 nan 0.000 0.278 89 I N -2.159 118.449 120.570 0.063 0.000 2.916 89 I HA -0.141 4.035 4.170 0.010 0.000 0.267 89 I C 0.625 176.859 176.117 0.195 0.000 1.263 89 I CA 0.798 62.176 61.300 0.131 0.000 1.471 89 I CB -0.202 37.899 38.000 0.169 0.000 1.089 89 I HN 0.282 nan 8.210 nan 0.000 0.468 90 N N 2.019 120.821 118.700 0.171 0.000 3.124 90 N HA 0.030 4.776 4.740 0.010 0.000 0.284 90 N C 1.440 177.067 175.510 0.194 0.000 1.209 90 N CA 0.346 53.535 53.050 0.231 0.000 1.149 90 N CB 0.411 39.021 38.487 0.205 0.000 1.434 90 N HN 0.430 nan 8.380 nan 0.000 0.529 91 S N 0.543 116.357 115.700 0.191 0.000 2.387 91 S HA -0.249 4.227 4.470 0.010 0.000 0.230 91 S C 2.025 176.737 174.600 0.185 0.000 1.035 91 S CA 1.904 60.202 58.200 0.163 0.000 1.014 91 S CB -0.828 62.458 63.200 0.142 0.000 0.836 91 S HN 0.668 nan 8.310 nan 0.000 0.466 92 T N -0.121 114.581 114.554 0.246 0.000 2.904 92 T HA 0.067 4.424 4.350 0.010 0.000 0.267 92 T C 1.445 176.374 174.700 0.383 0.000 1.059 92 T CA 1.133 63.437 62.100 0.339 0.000 1.137 92 T CB -0.401 68.810 68.868 0.572 0.000 0.879 92 T HN 0.623 nan 8.240 nan 0.000 0.467 93 E N 0.603 120.982 120.200 0.298 0.000 2.498 93 E HA 0.145 4.501 4.350 0.010 0.000 0.203 93 E C -0.206 176.503 176.600 0.182 0.000 1.013 93 E CA -0.037 56.513 56.400 0.250 0.000 0.927 93 E CB 0.204 29.995 29.700 0.152 0.000 1.012 93 E HN 0.434 nan 8.360 nan 0.000 0.482 94 D N 1.652 122.153 120.400 0.168 0.000 2.803 94 D HA -0.194 4.452 4.640 0.010 0.000 0.233 94 D C -0.909 175.468 176.300 0.129 0.000 1.182 94 D CA 0.852 54.932 54.000 0.133 0.000 0.726 94 D CB -0.562 40.307 40.800 0.115 0.000 0.987 94 D HN 0.132 nan 8.370 nan 0.000 0.412 95 R N -0.185 120.397 120.500 0.136 0.000 2.808 95 R HA 0.864 5.210 4.340 0.010 0.000 0.272 95 R C -0.137 176.235 176.300 0.121 0.000 0.995 95 R CA -0.561 55.630 56.100 0.151 0.000 0.917 95 R CB 1.489 31.894 30.300 0.174 0.000 1.217 95 R HN 0.131 nan 8.270 nan 0.000 0.471 96 A N 0.883 123.780 122.820 0.128 0.000 2.259 96 A HA 0.560 4.887 4.320 0.010 0.000 0.278 96 A C -0.486 177.106 177.584 0.013 0.000 1.107 96 A CA -0.414 51.628 52.037 0.008 0.000 0.828 96 A CB 0.792 19.720 19.000 -0.120 0.000 1.111 96 A HN 0.335 nan 8.150 nan 0.000 0.498 97 V N 1.231 121.037 119.914 -0.179 0.000 2.385 97 V HA 0.265 4.391 4.120 0.010 0.000 0.277 97 V C -0.913 174.940 176.094 -0.402 0.000 1.012 97 V CA 0.007 62.123 62.300 -0.307 0.000 0.832 97 V CB 0.890 32.231 31.823 -0.803 0.000 1.028 97 V HN 0.628 nan 8.190 nan 0.000 0.436 98 L N 5.437 126.552 121.223 -0.181 0.000 3.168 98 L HA 0.347 4.693 4.340 0.010 0.000 0.277 98 L C 1.801 178.594 176.870 -0.128 0.000 1.308 98 L CA 0.158 54.778 54.840 -0.365 0.000 0.976 98 L CB -0.326 41.266 42.059 -0.778 0.000 1.383 98 L HN 0.737 nan 8.230 nan 0.000 0.572 99 H N -1.336 117.708 119.070 -0.044 0.000 2.491 99 H HA -0.035 4.527 4.556 0.011 0.000 0.290 99 H C 1.760 177.001 175.328 -0.146 0.000 1.050 99 H CA 1.538 57.621 56.048 0.057 0.000 1.309 99 H CB -0.612 29.213 29.762 0.105 0.000 1.392 99 H HN 0.315 nan 8.280 nan 0.000 0.554 100 V N -0.641 118.913 119.914 -0.600 0.000 2.759 100 V HA 0.027 4.154 4.120 0.010 0.000 0.256 100 V C 2.744 178.664 176.094 -0.290 0.000 1.080 100 V CA 1.143 63.141 62.300 -0.504 0.000 1.101 100 V CB -1.065 30.236 31.823 -0.871 0.000 0.698 100 V HN 0.470 nan 8.190 nan 0.000 0.477 101 A N 0.890 123.548 122.820 -0.271 0.000 1.929 101 A HA 0.080 4.406 4.320 0.010 0.000 0.216 101 A C 2.179 179.757 177.584 -0.009 0.000 1.176 101 A CA 1.678 53.604 52.037 -0.186 0.000 0.628 101 A CB -0.580 18.203 19.000 -0.362 0.000 0.816 101 A HN 0.565 nan 8.150 nan 0.000 0.444 102 L N -0.163 121.137 121.223 0.128 0.000 2.127 102 L HA -0.170 4.176 4.340 0.010 0.000 0.211 102 L C 2.332 179.282 176.870 0.134 0.000 1.089 102 L CA 1.625 56.617 54.840 0.254 0.000 0.757 102 L CB -0.414 41.885 42.059 0.399 0.000 0.899 102 L HN 0.550 nan 8.230 nan 0.000 0.434 103 R N -0.475 120.023 120.500 -0.003 0.000 2.586 103 R HA 0.087 4.434 4.340 0.010 0.000 0.336 103 R C 0.171 176.396 176.300 -0.124 0.000 1.060 103 R CA -0.185 55.874 56.100 -0.069 0.000 1.079 103 R CB -0.717 29.470 30.300 -0.189 0.000 1.317 103 R HN 0.052 nan 8.270 nan 0.000 0.568 104 N N 2.274 120.902 118.700 -0.120 0.000 2.819 104 N HA 0.010 4.756 4.740 0.010 0.000 0.284 104 N C 0.606 175.883 175.510 -0.388 0.000 1.196 104 N CA -0.204 52.711 53.050 -0.225 0.000 1.114 104 N CB 0.459 38.897 38.487 -0.083 0.000 1.437 104 N HN 0.063 nan 8.380 nan 0.000 0.518 105 R N 0.542 120.614 120.500 -0.714 0.000 2.159 105 R HA -0.042 4.304 4.340 0.010 0.000 0.237 105 R C 1.159 177.297 176.300 -0.270 0.000 1.131 105 R CA 0.731 56.587 56.100 -0.408 0.000 0.982 105 R CB -0.834 29.271 30.300 -0.325 0.000 0.868 105 R HN 0.375 nan 8.270 nan 0.000 0.453 106 S N 0.671 116.174 115.700 -0.328 0.000 2.515 106 S HA -0.019 4.457 4.470 0.010 0.000 0.231 106 S C 0.455 175.037 174.600 -0.031 0.000 0.987 106 S CA 0.343 58.518 58.200 -0.042 0.000 0.936 106 S CB -0.288 62.993 63.200 0.134 0.000 0.766 106 S HN 0.470 nan 8.310 nan 0.000 0.528 107 N N 0.382 119.042 118.700 -0.066 0.000 2.713 107 N HA -0.140 4.606 4.740 0.010 0.000 0.251 107 N C -0.871 174.624 175.510 -0.025 0.000 1.117 107 N CA 0.534 53.562 53.050 -0.037 0.000 0.770 107 N CB -1.353 37.124 38.487 -0.017 0.000 1.137 107 N HN 0.272 nan 8.380 nan 0.000 0.566 108 T N 2.261 116.806 114.554 -0.014 0.000 2.908 108 T HA 0.118 4.475 4.350 0.010 0.000 0.301 108 T C -1.933 172.744 174.700 -0.038 0.000 1.019 108 T CA -0.483 61.609 62.100 -0.014 0.000 1.152 108 T CB 0.676 69.546 68.868 0.003 0.000 0.966 108 T HN 0.072 nan 8.240 nan 0.000 0.540 109 P HA 0.194 nan 4.420 nan 0.000 0.265 109 P C -0.741 176.506 177.300 -0.088 0.000 1.193 109 P CA 0.108 63.169 63.100 -0.065 0.000 0.765 109 P CB 0.468 32.137 31.700 -0.053 0.000 0.823 110 I N 2.952 123.445 120.570 -0.129 0.000 2.468 110 I HA 0.177 4.353 4.170 0.010 0.000 0.284 110 I C -0.157 175.842 176.117 -0.196 0.000 1.038 110 I CA -1.064 60.129 61.300 -0.178 0.000 1.083 110 I CB 2.135 39.980 38.000 -0.257 0.000 1.223 110 I HN -0.003 nan 8.210 nan 0.000 0.443 111 V N 7.264 127.084 119.914 -0.158 0.000 2.465 111 V HA 0.441 4.567 4.120 0.010 0.000 0.279 111 V C -0.014 175.987 176.094 -0.154 0.000 1.045 111 V CA -0.453 61.766 62.300 -0.136 0.000 0.938 111 V CB 1.746 33.515 31.823 -0.089 0.000 0.986 111 V HN 0.403 nan 8.190 nan 0.000 0.467 112 V N 3.579 123.409 119.914 -0.140 0.000 2.623 112 V HA 0.441 4.567 4.120 0.010 0.000 0.304 112 V C -0.194 175.877 176.094 -0.039 0.000 1.054 112 V CA -0.703 61.528 62.300 -0.115 0.000 0.882 112 V CB 1.751 33.465 31.823 -0.181 0.000 1.002 112 V HN 0.928 nan 8.190 nan 0.000 0.424 113 D N 3.765 124.158 120.400 -0.012 0.000 2.708 113 D HA -0.188 4.458 4.640 0.010 0.000 0.236 113 D C 1.270 177.571 176.300 0.001 0.000 1.146 113 D CA 1.788 55.795 54.000 0.011 0.000 0.662 113 D CB -0.913 39.911 40.800 0.041 0.000 1.059 113 D HN 1.578 nan 8.370 nan 0.000 0.428 114 G N -0.252 108.539 108.800 -0.015 0.000 2.198 114 G HA2 -0.346 3.620 3.960 0.010 0.000 0.260 114 G HA3 -0.346 3.620 3.960 0.010 0.000 0.260 114 G C 0.110 174.998 174.900 -0.020 0.000 1.025 114 G CA 0.888 45.978 45.100 -0.017 0.000 0.769 114 G HN 0.504 nan 8.290 nan 0.000 0.507 115 K N -0.204 120.177 120.400 -0.031 0.000 2.525 115 K HA 0.276 4.602 4.320 0.010 0.000 0.254 115 K C -1.343 175.218 176.600 -0.065 0.000 0.934 115 K CA -1.093 55.174 56.287 -0.034 0.000 0.802 115 K CB 1.811 34.303 32.500 -0.013 0.000 1.295 115 K HN 0.067 nan 8.250 nan 0.000 0.433 116 D N 2.225 122.586 120.400 -0.064 0.000 2.425 116 D HA 0.002 4.648 4.640 0.010 0.000 0.247 116 D C 0.969 177.206 176.300 -0.105 0.000 1.147 116 D CA -0.046 53.900 54.000 -0.090 0.000 0.879 116 D CB 1.497 42.258 40.800 -0.065 0.000 1.179 116 D HN 0.348 nan 8.370 nan 0.000 0.456 117 V N 2.095 121.907 119.914 -0.169 0.000 3.235 117 V HA -0.068 4.058 4.120 0.010 0.000 0.259 117 V C 2.076 178.074 176.094 -0.160 0.000 1.133 117 V CA 0.139 62.322 62.300 -0.195 0.000 1.128 117 V CB -0.312 31.309 31.823 -0.338 0.000 0.757 117 V HN 0.401 nan 8.190 nan 0.000 0.469 118 M N 0.900 120.427 119.600 -0.120 0.000 2.108 118 M HA -0.006 4.480 4.480 0.010 0.000 0.261 118 M C 0.196 176.489 176.300 -0.010 0.000 1.066 118 M CA 1.607 56.871 55.300 -0.061 0.000 1.107 118 M CB -2.603 29.965 32.600 -0.052 0.000 1.356 118 M HN 0.330 nan 8.290 nan 0.000 0.406 119 P HA -0.147 nan 4.420 nan 0.000 0.215 119 P C 1.440 178.780 177.300 0.067 0.000 1.153 119 P CA 1.179 64.297 63.100 0.030 0.000 0.853 119 P CB -0.084 31.629 31.700 0.020 0.000 0.788 120 E N -0.659 119.568 120.200 0.044 0.000 2.106 120 E HA -0.083 4.273 4.350 0.010 0.000 0.192 120 E C 2.132 178.873 176.600 0.235 0.000 0.984 120 E CA 0.848 57.328 56.400 0.133 0.000 0.806 120 E CB -1.033 28.694 29.700 0.046 0.000 0.750 120 E HN 0.095 nan 8.360 nan 0.000 0.458 121 V N 2.723 122.692 119.914 0.091 0.000 2.295 121 V HA -0.250 3.876 4.120 0.010 0.000 0.246 121 V C 1.926 178.206 176.094 0.311 0.000 1.049 121 V CA 1.741 64.203 62.300 0.271 0.000 1.024 121 V CB -0.507 31.419 31.823 0.171 0.000 0.648 121 V HN 0.235 nan 8.190 nan 0.000 0.447 122 N N -0.002 118.819 118.700 0.203 0.000 2.309 122 N HA -0.151 4.595 4.740 0.010 0.000 0.182 122 N C 1.843 177.472 175.510 0.200 0.000 1.018 122 N CA 1.072 54.237 53.050 0.193 0.000 0.876 122 N CB -0.247 38.316 38.487 0.128 0.000 0.972 122 N HN 0.524 nan 8.380 nan 0.000 0.434 123 K N 1.324 121.843 120.400 0.198 0.000 2.026 123 K HA -0.050 4.276 4.320 0.010 0.000 0.208 123 K C 1.788 178.512 176.600 0.207 0.000 1.048 123 K CA 0.909 57.302 56.287 0.176 0.000 0.929 123 K CB 0.083 32.684 32.500 0.169 0.000 0.713 123 K HN -0.117 nan 8.250 nan 0.000 0.439 124 V N 1.945 122.035 119.914 0.293 0.000 2.358 124 V HA -0.242 3.884 4.120 0.010 0.000 0.246 124 V C 2.395 178.684 176.094 0.324 0.000 1.047 124 V CA 1.460 63.943 62.300 0.305 0.000 1.035 124 V CB -0.364 31.683 31.823 0.372 0.000 0.658 124 V HN 0.310 nan 8.190 nan 0.000 0.452 125 L N -0.152 121.286 121.223 0.358 0.000 2.042 125 L HA -0.214 4.132 4.340 0.010 0.000 0.210 125 L C 2.430 179.439 176.870 0.232 0.000 1.076 125 L CA 1.719 56.818 54.840 0.432 0.000 0.749 125 L CB -0.740 41.605 42.059 0.476 0.000 0.893 125 L HN 0.353 nan 8.230 nan 0.000 0.432 126 D N -0.167 120.322 120.400 0.148 0.000 2.144 126 D HA -0.207 4.439 4.640 0.010 0.000 0.199 126 D C 2.090 178.402 176.300 0.019 0.000 0.984 126 D CA 1.139 55.154 54.000 0.026 0.000 0.834 126 D CB -0.049 40.787 40.800 0.060 0.000 0.955 126 D HN 0.268 nan 8.370 nan 0.000 0.465 127 K N 0.210 120.679 120.400 0.114 0.000 2.097 127 K HA -0.073 4.254 4.320 0.010 0.000 0.205 127 K C 2.177 178.955 176.600 0.297 0.000 1.050 127 K CA 0.712 57.094 56.287 0.158 0.000 0.938 127 K CB 0.000 32.565 32.500 0.108 0.000 0.718 127 K HN 0.045 nan 8.250 nan 0.000 0.442 128 M N 0.759 120.538 119.600 0.297 0.000 2.086 128 M HA -0.169 4.317 4.480 0.010 0.000 0.261 128 M C 2.362 178.671 176.300 0.016 0.000 1.067 128 M CA 1.647 57.097 55.300 0.250 0.000 1.116 128 M CB -0.234 32.530 32.600 0.273 0.000 1.348 128 M HN 0.079 nan 8.290 nan 0.000 0.407 129 K N 0.593 120.710 120.400 -0.472 0.000 2.063 129 K HA -0.163 4.163 4.320 0.010 0.000 0.208 129 K C 1.926 178.375 176.600 -0.251 0.000 1.048 129 K CA 1.593 57.361 56.287 -0.865 0.000 0.928 129 K CB -0.091 31.648 32.500 -1.268 0.000 0.713 129 K HN 0.303 nan 8.250 nan 0.000 0.442 130 A N 0.526 123.300 122.820 -0.076 0.000 1.930 130 A HA -0.134 4.192 4.320 0.010 0.000 0.217 130 A C 1.942 179.609 177.584 0.138 0.000 1.175 130 A CA 1.111 53.173 52.037 0.042 0.000 0.627 130 A CB -0.667 18.384 19.000 0.084 0.000 0.815 130 A HN 0.504 nan 8.150 nan 0.000 0.443 131 F N 0.421 120.414 119.950 0.072 0.000 2.113 131 F HA -0.183 4.350 4.527 0.010 0.000 0.297 131 F C 2.444 178.233 175.800 -0.019 0.000 1.103 131 F CA 1.527 59.581 58.000 0.090 0.000 1.248 131 F CB -0.728 38.390 39.000 0.198 0.000 0.999 131 F HN 0.288 nan 8.300 nan 0.000 0.475 132 C N 0.303 119.567 119.300 -0.060 0.000 2.413 132 C HA -0.211 4.255 4.460 0.010 0.000 0.276 132 C C 2.714 177.612 174.990 -0.154 0.000 1.248 132 C CA 1.379 60.299 59.018 -0.164 0.000 1.742 132 C CB -1.277 26.473 27.740 0.017 0.000 2.017 132 C HN 0.598 nan 8.230 nan 0.000 0.481 133 Q N 1.110 120.864 119.800 -0.076 0.000 2.014 133 Q HA -0.174 4.172 4.340 0.010 0.000 0.207 133 Q C 2.357 178.325 176.000 -0.053 0.000 0.993 133 Q CA 1.859 57.637 55.803 -0.041 0.000 0.850 133 Q CB -0.338 28.391 28.738 -0.015 0.000 0.916 133 Q HN 0.577 nan 8.270 nan 0.000 0.417 134 R N -0.848 119.623 120.500 -0.049 0.000 2.094 134 R HA -0.141 4.206 4.340 0.010 0.000 0.239 134 R C 2.324 178.598 176.300 -0.044 0.000 1.137 134 R CA 1.746 57.851 56.100 0.008 0.000 0.943 134 R CB -0.758 29.631 30.300 0.149 0.000 0.850 134 R HN 0.193 nan 8.270 nan 0.000 0.433 135 V N 1.341 121.091 119.914 -0.272 0.000 2.261 135 V HA -0.255 3.871 4.120 0.010 0.000 0.246 135 V C 2.465 178.473 176.094 -0.143 0.000 1.047 135 V CA 1.737 63.859 62.300 -0.296 0.000 1.015 135 V CB -0.565 30.882 31.823 -0.627 0.000 0.642 135 V HN 0.307 nan 8.190 nan 0.000 0.446 136 R N 1.155 121.576 120.500 -0.131 0.000 2.073 136 R HA -0.131 4.215 4.340 0.010 0.000 0.234 136 R C 2.554 178.837 176.300 -0.028 0.000 1.134 136 R CA 1.858 57.920 56.100 -0.064 0.000 0.952 136 R CB -1.131 29.143 30.300 -0.043 0.000 0.850 136 R HN 0.706 nan 8.270 nan 0.000 0.433 137 S N -0.572 115.116 115.700 -0.020 0.000 2.507 137 S HA 0.006 4.482 4.470 0.010 0.000 0.235 137 S C 1.481 176.086 174.600 0.007 0.000 0.988 137 S CA 0.926 59.126 58.200 -0.001 0.000 0.944 137 S CB 0.049 63.252 63.200 0.005 0.000 0.762 137 S HN 0.583 nan 8.310 nan 0.000 0.526 138 G N 1.246 110.052 108.800 0.011 0.000 2.176 138 G HA2 -0.303 3.664 3.960 0.010 0.000 0.253 138 G HA3 -0.303 3.664 3.960 0.010 0.000 0.253 138 G C 0.519 175.443 174.900 0.041 0.000 0.979 138 G CA 0.450 45.566 45.100 0.027 0.000 0.641 138 G HN 0.565 nan 8.290 nan 0.000 0.530 139 D N -0.806 119.622 120.400 0.047 0.000 2.144 139 D HA -0.068 4.578 4.640 0.010 0.000 0.200 139 D C 0.704 177.037 176.300 0.054 0.000 0.978 139 D CA 0.276 54.300 54.000 0.040 0.000 0.833 139 D CB -0.025 40.799 40.800 0.041 0.000 0.961 139 D HN 0.419 nan 8.370 nan 0.000 0.470 140 W N 2.759 124.012 121.300 -0.078 0.000 2.446 140 W HA 0.148 4.814 4.660 0.010 0.000 0.316 140 W C -0.422 176.058 176.519 -0.065 0.000 1.376 140 W CA -0.198 57.100 57.345 -0.077 0.000 1.300 140 W CB 0.528 29.895 29.460 -0.154 0.000 1.351 140 W HN -0.183 nan 8.180 nan 0.000 0.530 141 K N 4.378 124.704 120.400 -0.124 0.000 2.156 141 K HA 0.480 4.806 4.320 0.010 0.000 0.254 141 K C 0.527 177.123 176.600 -0.007 0.000 0.950 141 K CA -0.607 55.668 56.287 -0.021 0.000 0.849 141 K CB 1.543 34.011 32.500 -0.053 0.000 1.100 141 K HN 0.591 nan 8.250 nan 0.000 0.434 142 G N 0.479 109.328 108.800 0.082 0.000 2.653 142 G HA2 -0.000 3.966 3.960 0.010 0.000 0.265 142 G HA3 -0.000 3.966 3.960 0.010 0.000 0.265 142 G C 0.605 175.688 174.900 0.305 0.000 1.237 142 G CA -0.200 45.001 45.100 0.169 0.000 0.946 142 G HN 0.748 nan 8.290 nan 0.000 0.522 143 Y N -1.953 118.701 120.300 0.589 0.000 2.716 143 Y HA 0.069 4.625 4.550 0.010 0.000 0.302 143 Y C 1.767 177.776 175.900 0.181 0.000 1.160 143 Y CA 1.108 59.417 58.100 0.348 0.000 1.362 143 Y CB -0.233 38.465 38.460 0.396 0.000 0.988 143 Y HN 0.322 nan 8.280 nan 0.000 0.546 144 T N -4.144 110.218 114.554 -0.321 0.000 3.200 144 T HA 0.507 4.863 4.350 0.010 0.000 0.284 144 T C 1.295 175.919 174.700 -0.127 0.000 1.009 144 T CA -0.012 61.894 62.100 -0.324 0.000 0.907 144 T CB 0.118 68.680 68.868 -0.509 0.000 1.120 144 T HN 0.747 nan 8.240 nan 0.000 0.534 145 G N 1.717 110.485 108.800 -0.054 0.000 2.159 145 G HA2 -0.242 3.724 3.960 0.010 0.000 0.256 145 G HA3 -0.242 3.724 3.960 0.010 0.000 0.256 145 G C -0.077 174.815 174.900 -0.013 0.000 0.977 145 G CA 0.061 45.144 45.100 -0.029 0.000 0.652 145 G HN 0.665 nan 8.290 nan 0.000 0.531 146 K N 1.170 121.569 120.400 -0.001 0.000 2.098 146 K HA 0.540 4.866 4.320 0.010 0.000 0.261 146 K C 1.066 177.697 176.600 0.052 0.000 0.987 146 K CA 0.087 56.387 56.287 0.022 0.000 0.916 146 K CB 0.964 33.478 32.500 0.024 0.000 1.039 146 K HN 0.324 nan 8.250 nan 0.000 0.455 147 T N -1.138 113.444 114.554 0.047 0.000 2.860 147 T HA 0.227 4.583 4.350 0.010 0.000 0.299 147 T C 0.571 175.310 174.700 0.066 0.000 1.045 147 T CA -0.786 61.348 62.100 0.057 0.000 1.071 147 T CB 0.401 69.292 68.868 0.037 0.000 0.985 147 T HN 0.205 nan 8.240 nan 0.000 0.537 148 I N 3.265 123.869 120.570 0.057 0.000 2.396 148 I HA 0.160 4.336 4.170 0.010 0.000 0.289 148 I C 1.757 177.880 176.117 0.011 0.000 1.056 148 I CA -0.137 61.180 61.300 0.029 0.000 1.365 148 I CB 0.502 38.482 38.000 -0.034 0.000 1.407 148 I HN 1.083 nan 8.210 nan 0.000 0.509 149 T N 0.997 115.568 114.554 0.028 0.000 3.015 149 T HA 0.208 4.564 4.350 0.010 0.000 0.250 149 T C 0.263 174.989 174.700 0.043 0.000 1.057 149 T CA -0.060 62.063 62.100 0.038 0.000 1.066 149 T CB 0.101 69.006 68.868 0.061 0.000 0.959 149 T HN 0.451 nan 8.240 nan 0.000 0.488 150 D N 0.444 120.848 120.400 0.008 0.000 2.787 150 D HA 0.603 5.249 4.640 0.010 0.000 0.246 150 D C -1.485 174.734 176.300 -0.135 0.000 1.150 150 D CA -0.515 53.487 54.000 0.004 0.000 0.864 150 D CB 2.697 43.491 40.800 -0.010 0.000 1.481 150 D HN 0.025 nan 8.370 nan 0.000 0.509 151 V N 2.748 122.597 119.914 -0.108 0.000 2.409 151 V HA 0.486 4.612 4.120 0.010 0.000 0.291 151 V C -0.558 175.373 176.094 -0.270 0.000 1.020 151 V CA -0.684 61.476 62.300 -0.234 0.000 0.848 151 V CB 1.201 32.900 31.823 -0.206 0.000 0.990 151 V HN 0.434 nan 8.190 nan 0.000 0.430 152 I N 4.641 124.952 120.570 -0.432 0.000 2.382 152 I HA 0.364 4.540 4.170 0.010 0.000 0.286 152 I C 0.202 176.138 176.117 -0.301 0.000 1.002 152 I CA -0.075 60.988 61.300 -0.394 0.000 1.135 152 I CB 1.406 39.072 38.000 -0.558 0.000 1.288 152 I HN 0.533 nan 8.210 nan 0.000 0.448 153 N N 7.756 126.237 118.700 -0.366 0.000 2.414 153 N HA 0.392 5.138 4.740 0.010 0.000 0.256 153 N C -1.066 174.387 175.510 -0.096 0.000 1.029 153 N CA -0.260 52.646 53.050 -0.241 0.000 0.948 153 N CB 0.955 39.246 38.487 -0.328 0.000 1.102 153 N HN 0.508 nan 8.380 nan 0.000 0.496 154 I N 2.986 123.533 120.570 -0.038 0.000 2.354 154 I HA 0.467 4.643 4.170 0.010 0.000 0.286 154 I C 0.661 176.755 176.117 -0.038 0.000 1.007 154 I CA -0.510 60.772 61.300 -0.031 0.000 1.167 154 I CB 1.446 39.437 38.000 -0.015 0.000 1.320 154 I HN 0.534 nan 8.210 nan 0.000 0.458 155 G N 6.168 114.956 108.800 -0.020 0.000 2.506 155 G HA2 0.616 4.582 3.960 0.010 0.000 0.292 155 G HA3 0.616 4.582 3.960 0.010 0.000 0.292 155 G C -2.051 172.847 174.900 -0.003 0.000 1.425 155 G CA -0.450 44.636 45.100 -0.024 0.000 0.788 155 G HN 0.459 nan 8.290 nan 0.000 0.490 156 I N -0.389 120.173 120.570 -0.013 0.000 2.969 156 I HA 0.644 4.821 4.170 0.010 0.000 0.307 156 I C 1.010 177.114 176.117 -0.022 0.000 1.149 156 I CA 0.746 62.041 61.300 -0.007 0.000 1.008 156 I CB 2.016 40.011 38.000 -0.008 0.000 1.232 156 I HN 1.887 nan 8.210 nan 0.000 0.435 157 G N 3.723 112.503 108.800 -0.034 0.000 2.591 157 G HA2 -0.330 3.636 3.960 0.010 0.000 0.298 157 G HA3 -0.330 3.636 3.960 0.010 0.000 0.298 157 G C 0.882 175.732 174.900 -0.082 0.000 1.195 157 G CA 0.429 45.490 45.100 -0.064 0.000 0.989 157 G HN 1.308 nan 8.290 nan 0.000 0.551 158 G N -0.569 108.181 108.800 -0.083 0.000 2.470 158 G HA2 0.160 4.126 3.960 0.010 0.000 0.220 158 G HA3 0.160 4.126 3.960 0.010 0.000 0.220 158 G C 1.682 176.543 174.900 -0.065 0.000 1.121 158 G CA 1.887 46.932 45.100 -0.091 0.000 0.766 158 G HN 1.208 nan 8.290 nan 0.000 0.553 159 S N -0.511 115.167 115.700 -0.037 0.000 2.634 159 S HA 0.176 4.652 4.470 0.010 0.000 0.221 159 S C 1.062 175.654 174.600 -0.013 0.000 0.952 159 S CA 0.640 58.822 58.200 -0.029 0.000 0.930 159 S CB 0.254 63.459 63.200 0.008 0.000 0.780 159 S HN 0.653 nan 8.310 nan 0.000 0.498 160 D N -0.004 120.379 120.400 -0.028 0.000 2.954 160 D HA 0.103 4.749 4.640 0.010 0.000 0.266 160 D C 1.522 177.750 176.300 -0.120 0.000 1.277 160 D CA -0.178 53.816 54.000 -0.010 0.000 1.130 160 D CB -0.598 40.210 40.800 0.013 0.000 1.440 160 D HN 0.065 nan 8.370 nan 0.000 0.427 161 L N 1.215 122.371 121.223 -0.112 0.000 2.042 161 L HA 0.188 4.534 4.340 0.010 0.000 0.210 161 L C 2.156 178.959 176.870 -0.113 0.000 1.076 161 L CA 2.536 57.304 54.840 -0.121 0.000 0.749 161 L CB -1.073 40.938 42.059 -0.081 0.000 0.893 161 L HN 0.308 nan 8.230 nan 0.000 0.432 162 G N 0.142 108.913 108.800 -0.047 0.000 2.511 162 G HA2 -0.216 3.750 3.960 0.010 0.000 0.216 162 G HA3 -0.216 3.750 3.960 0.010 0.000 0.216 162 G C -0.630 174.059 174.900 -0.352 0.000 1.218 162 G CA 0.947 45.930 45.100 -0.195 0.000 0.788 162 G HN 0.428 nan 8.290 nan 0.000 0.560 163 P HA -0.062 nan 4.420 nan 0.000 0.218 163 P C 2.101 179.097 177.300 -0.507 0.000 1.149 163 P CA 0.738 63.704 63.100 -0.224 0.000 0.817 163 P CB -0.057 31.662 31.700 0.032 0.000 0.785 164 L N -0.658 120.013 121.223 -0.920 0.000 1.994 164 L HA -0.092 4.254 4.340 0.010 0.000 0.208 164 L C 2.492 179.005 176.870 -0.594 0.000 1.071 164 L CA 1.979 56.053 54.840 -1.276 0.000 0.745 164 L CB -1.460 39.998 42.059 -1.000 0.000 0.892 164 L HN -0.143 nan 8.230 nan 0.000 0.431 165 M N -1.197 118.142 119.600 -0.436 0.000 2.117 165 M HA -0.139 4.347 4.480 0.010 0.000 0.262 165 M C 2.109 178.254 176.300 -0.258 0.000 1.065 165 M CA 1.980 57.086 55.300 -0.324 0.000 1.114 165 M CB -0.450 31.953 32.600 -0.329 0.000 1.361 165 M HN 0.206 nan 8.290 nan 0.000 0.408 166 V N 0.696 120.433 119.914 -0.296 0.000 2.379 166 V HA -0.217 3.909 4.120 0.010 0.000 0.245 166 V C 2.595 178.637 176.094 -0.088 0.000 1.044 166 V CA 2.142 64.318 62.300 -0.206 0.000 1.036 166 V CB -1.382 30.289 31.823 -0.254 0.000 0.664 166 V HN 0.672 nan 8.190 nan 0.000 0.453 167 T N -2.347 112.173 114.554 -0.057 0.000 2.867 167 T HA -0.165 4.191 4.350 0.010 0.000 0.268 167 T C 1.720 176.486 174.700 0.110 0.000 1.057 167 T CA 1.200 63.367 62.100 0.111 0.000 1.136 167 T CB -0.243 68.699 68.868 0.124 0.000 0.874 167 T HN 0.393 nan 8.240 nan 0.000 0.466 168 E N 1.749 121.959 120.200 0.016 0.000 2.072 168 E HA 0.056 4.412 4.350 0.010 0.000 0.191 168 E C 2.634 179.313 176.600 0.133 0.000 0.985 168 E CA 1.295 57.760 56.400 0.107 0.000 0.801 168 E CB -0.654 29.066 29.700 0.033 0.000 0.750 168 E HN 0.683 nan 8.360 nan 0.000 0.452 169 A N 0.779 123.626 122.820 0.045 0.000 1.969 169 A HA -0.068 4.258 4.320 0.010 0.000 0.218 169 A C 2.001 179.530 177.584 -0.092 0.000 1.169 169 A CA 0.826 52.889 52.037 0.044 0.000 0.635 169 A CB -0.286 18.722 19.000 0.012 0.000 0.810 169 A HN 0.169 nan 8.150 nan 0.000 0.445 170 L N -0.825 120.359 121.223 -0.065 0.000 2.791 170 L HA 0.107 4.453 4.340 0.010 0.000 0.239 170 L C 1.403 178.260 176.870 -0.022 0.000 1.203 170 L CA -0.360 54.471 54.840 -0.014 0.000 1.002 170 L CB 0.013 42.062 42.059 -0.015 0.000 1.295 170 L HN 0.112 nan 8.230 nan 0.000 0.504 171 K N 1.005 121.303 120.400 -0.170 0.000 2.089 171 K HA -0.176 4.150 4.320 0.010 0.000 0.210 171 K C -0.406 176.089 176.600 -0.175 0.000 1.048 171 K CA 1.662 57.888 56.287 -0.102 0.000 0.926 171 K CB -1.387 31.115 32.500 0.004 0.000 0.714 171 K HN 0.265 nan 8.250 nan 0.000 0.448 172 P HA -0.132 nan 4.420 nan 0.000 0.222 172 P C 0.485 177.487 177.300 -0.496 0.000 1.142 172 P CA 1.184 64.055 63.100 -0.382 0.000 0.788 172 P CB -0.107 31.264 31.700 -0.549 0.000 0.767 173 Y N -1.650 118.540 120.300 -0.183 0.000 2.524 173 Y HA 0.157 4.713 4.550 0.010 0.000 0.266 173 Y C 1.431 177.214 175.900 -0.194 0.000 1.180 173 Y CA -0.007 58.003 58.100 -0.151 0.000 1.244 173 Y CB -0.451 37.936 38.460 -0.121 0.000 1.125 173 Y HN -0.016 nan 8.280 nan 0.000 0.524 174 S N -1.949 113.636 115.700 -0.193 0.000 2.573 174 S HA 0.171 4.647 4.470 0.010 0.000 0.244 174 S C 0.386 174.862 174.600 -0.206 0.000 0.984 174 S CA -0.567 57.417 58.200 -0.361 0.000 1.001 174 S CB -0.022 62.568 63.200 -1.017 0.000 0.788 174 S HN 0.125 nan 8.310 nan 0.000 0.456 175 S N 1.287 116.917 115.700 -0.117 0.000 2.549 175 S HA 0.496 4.972 4.470 0.010 0.000 0.279 175 S C 1.316 175.888 174.600 -0.046 0.000 1.321 175 S CA 0.689 58.847 58.200 -0.070 0.000 1.054 175 S CB -0.065 63.099 63.200 -0.059 0.000 0.899 175 S HN 1.594 nan 8.310 nan 0.000 0.497 176 G N 2.982 111.765 108.800 -0.028 0.000 2.149 176 G HA2 -0.089 3.878 3.960 0.010 0.000 0.235 176 G HA3 -0.089 3.878 3.960 0.010 0.000 0.235 176 G C 0.241 175.133 174.900 -0.013 0.000 1.018 176 G CA -0.087 45.005 45.100 -0.014 0.000 0.728 176 G HN 1.215 nan 8.290 nan 0.000 0.508 177 G N -0.171 108.620 108.800 -0.015 0.000 2.524 177 G HA2 0.842 4.808 3.960 0.010 0.000 0.310 177 G HA3 0.842 4.808 3.960 0.010 0.000 0.310 177 G C -1.869 173.060 174.900 0.048 0.000 1.279 177 G CA -0.697 44.408 45.100 0.008 0.000 0.974 177 G HN 0.265 nan 8.290 nan 0.000 0.484 178 P HA 0.223 nan 4.420 nan 0.000 0.272 178 P C -0.276 177.072 177.300 0.081 0.000 1.240 178 P CA -0.411 62.715 63.100 0.043 0.000 0.791 178 P CB 1.221 32.919 31.700 -0.004 0.000 0.978 179 R N -0.027 120.514 120.500 0.068 0.000 2.590 179 R HA 0.345 4.691 4.340 0.010 0.000 0.274 179 R C -0.373 175.899 176.300 -0.046 0.000 1.061 179 R CA -0.427 55.684 56.100 0.019 0.000 1.081 179 R CB 0.303 30.648 30.300 0.074 0.000 0.984 179 R HN 0.271 nan 8.270 nan 0.000 0.448 180 V N 3.265 123.013 119.914 -0.277 0.000 2.495 180 V HA 0.372 4.498 4.120 0.010 0.000 0.298 180 V C -0.845 174.959 176.094 -0.483 0.000 1.031 180 V CA -0.759 61.318 62.300 -0.372 0.000 0.871 180 V CB 1.272 32.761 31.823 -0.557 0.000 0.988 180 V HN 0.672 nan 8.190 nan 0.000 0.432 181 W N 3.467 124.431 121.300 -0.559 0.000 2.761 181 W HA 0.776 5.442 4.660 0.010 0.000 0.340 181 W C -1.007 175.086 176.519 -0.710 0.000 1.072 181 W CA -0.818 56.272 57.345 -0.425 0.000 1.215 181 W CB 1.466 30.750 29.460 -0.292 0.000 1.420 181 W HN 0.333 nan 8.180 nan 0.000 0.519 182 F N 2.012 122.011 119.950 0.081 0.000 2.499 182 F HA 0.574 5.107 4.527 0.010 0.000 0.333 182 F C -0.305 175.406 175.800 -0.149 0.000 1.138 182 F CA -1.191 56.795 58.000 -0.023 0.000 0.945 182 F CB 1.223 40.207 39.000 -0.026 0.000 1.181 182 F HN -0.181 nan 8.300 nan 0.000 0.435 183 V N 2.830 122.661 119.914 -0.138 0.000 2.417 183 V HA 0.471 4.597 4.120 0.010 0.000 0.291 183 V C 0.101 176.045 176.094 -0.249 0.000 1.024 183 V CA -0.027 61.965 62.300 -0.513 0.000 0.861 183 V CB 1.541 33.181 31.823 -0.306 0.000 0.985 183 V HN 0.947 nan 8.190 nan 0.000 0.436 184 S N 2.821 118.417 115.700 -0.174 0.000 3.265 184 S HA 0.152 4.629 4.470 0.010 0.000 0.259 184 S C 0.653 175.343 174.600 0.150 0.000 1.089 184 S CA -0.201 58.047 58.200 0.081 0.000 0.811 184 S CB -0.138 63.148 63.200 0.144 0.000 0.858 184 S HN 0.543 nan 8.310 nan 0.000 0.452 185 N N 1.639 120.549 118.700 0.349 0.000 2.454 185 N HA 0.165 4.911 4.740 0.010 0.000 0.254 185 N C 0.711 176.296 175.510 0.125 0.000 1.228 185 N CA -0.035 53.126 53.050 0.185 0.000 0.900 185 N CB 0.897 39.461 38.487 0.127 0.000 1.089 185 N HN 0.353 nan 8.380 nan 0.000 0.449 186 I N 1.688 122.294 120.570 0.060 0.000 2.546 186 I HA -0.075 4.101 4.170 0.010 0.000 0.255 186 I C 0.299 176.441 176.117 0.042 0.000 1.163 186 I CA 0.502 61.823 61.300 0.035 0.000 1.457 186 I CB -0.524 37.484 38.000 0.015 0.000 1.092 186 I HN 0.553 nan 8.210 nan 0.000 0.434 187 D N 0.708 121.135 120.400 0.045 0.000 2.581 187 D HA -0.050 4.596 4.640 0.010 0.000 0.238 187 D C 1.599 177.932 176.300 0.056 0.000 1.145 187 D CA 0.923 54.945 54.000 0.037 0.000 0.866 187 D CB 0.902 41.713 40.800 0.020 0.000 1.151 187 D HN 0.342 nan 8.370 nan 0.000 0.500 188 G N 3.283 112.106 108.800 0.039 0.000 2.485 188 G HA2 -0.300 3.666 3.960 0.010 0.000 0.221 188 G HA3 -0.300 3.666 3.960 0.010 0.000 0.221 188 G C 1.476 176.406 174.900 0.051 0.000 1.115 188 G CA 1.182 46.306 45.100 0.039 0.000 0.751 188 G HN 0.600 nan 8.290 nan 0.000 0.567 189 T N -0.496 114.090 114.554 0.052 0.000 2.699 189 T HA -0.160 4.196 4.350 0.010 0.000 0.268 189 T C 1.878 176.646 174.700 0.113 0.000 1.036 189 T CA 1.477 63.611 62.100 0.057 0.000 1.147 189 T CB -0.374 68.512 68.868 0.031 0.000 0.862 189 T HN 0.605 nan 8.240 nan 0.000 0.446 190 H N -0.300 118.779 119.070 0.015 0.000 2.267 190 H HA -0.030 4.533 4.556 0.011 0.000 0.297 190 H C 2.404 177.737 175.328 0.008 0.000 1.080 190 H CA 1.427 57.491 56.048 0.026 0.000 1.278 190 H CB -0.116 29.664 29.762 0.030 0.000 1.365 190 H HN 0.253 nan 8.280 nan 0.000 0.489 191 I N 0.289 120.900 120.570 0.068 0.000 2.353 191 I HA -0.162 4.015 4.170 0.010 0.000 0.248 191 I C 2.461 178.518 176.117 -0.100 0.000 1.119 191 I CA 1.107 62.369 61.300 -0.063 0.000 1.417 191 I CB -0.167 37.791 38.000 -0.069 0.000 1.078 191 I HN 0.331 nan 8.210 nan 0.000 0.421 192 A N 0.539 123.334 122.820 -0.043 0.000 1.877 192 A HA -0.195 4.131 4.320 0.010 0.000 0.216 192 A C 2.273 179.823 177.584 -0.057 0.000 1.186 192 A CA 1.481 53.484 52.037 -0.057 0.000 0.620 192 A CB -0.490 18.506 19.000 -0.007 0.000 0.822 192 A HN 0.286 nan 8.150 nan 0.000 0.443 193 K N -0.527 119.875 120.400 0.004 0.000 2.148 193 K HA -0.067 4.259 4.320 0.010 0.000 0.204 193 K C 2.015 178.613 176.600 -0.004 0.000 1.050 193 K CA 1.642 57.949 56.287 0.033 0.000 0.942 193 K CB -0.675 31.884 32.500 0.099 0.000 0.724 193 K HN 0.530 nan 8.250 nan 0.000 0.446 194 T N 1.832 116.344 114.554 -0.070 0.000 2.770 194 T HA -0.061 4.296 4.350 0.010 0.000 0.263 194 T C 1.831 176.209 174.700 -0.537 0.000 1.039 194 T CA 0.625 62.559 62.100 -0.275 0.000 1.142 194 T CB -0.092 68.639 68.868 -0.228 0.000 0.868 194 T HN -0.045 nan 8.240 nan 0.000 0.435 195 L N 1.537 122.460 121.223 -0.499 0.000 2.079 195 L HA 0.047 4.393 4.340 0.010 0.000 0.210 195 L C 2.773 179.419 176.870 -0.373 0.000 1.081 195 L CA 1.305 55.702 54.840 -0.738 0.000 0.752 195 L CB -1.312 40.141 42.059 -1.011 0.000 0.896 195 L HN 0.248 nan 8.230 nan 0.000 0.433 196 A N -1.919 120.784 122.820 -0.194 0.000 2.076 196 A HA -0.219 4.107 4.320 0.010 0.000 0.220 196 A C 2.169 179.744 177.584 -0.015 0.000 1.160 196 A CA 1.813 53.829 52.037 -0.035 0.000 0.653 196 A CB -0.952 18.046 19.000 -0.002 0.000 0.801 196 A HN 0.566 nan 8.150 nan 0.000 0.455 197 C N -0.943 118.287 119.300 -0.118 0.000 2.906 197 C HA 0.497 4.963 4.460 0.010 0.000 0.274 197 C C 0.735 175.663 174.990 -0.102 0.000 1.257 197 C CA -0.724 58.258 59.018 -0.060 0.000 1.695 197 C CB -1.662 26.091 27.740 0.021 0.000 1.958 197 C HN 0.444 nan 8.230 nan 0.000 0.619 198 L N 1.418 122.553 121.223 -0.146 0.000 2.334 198 L HA 0.469 4.815 4.340 0.010 0.000 0.270 198 L C -0.155 176.871 176.870 0.260 0.000 1.018 198 L CA -0.229 54.587 54.840 -0.040 0.000 0.811 198 L CB 0.614 42.536 42.059 -0.228 0.000 1.271 198 L HN 0.077 nan 8.230 nan 0.000 0.443 199 N N 2.093 120.940 118.700 0.244 0.000 2.446 199 N HA 0.263 5.009 4.740 0.010 0.000 0.265 199 N C -1.944 173.766 175.510 0.335 0.000 0.975 199 N CA -2.114 51.087 53.050 0.251 0.000 0.928 199 N CB 2.096 40.676 38.487 0.155 0.000 1.160 199 N HN 0.268 nan 8.380 nan 0.000 0.495 200 P HA -0.156 nan 4.420 nan 0.000 0.217 200 P C 0.466 178.042 177.300 0.460 0.000 1.148 200 P CA 1.320 64.619 63.100 0.331 0.000 0.828 200 P CB 0.565 32.163 31.700 -0.171 0.000 0.783 201 E N 0.246 120.660 120.200 0.357 0.000 2.204 201 E HA -0.084 4.273 4.350 0.010 0.000 0.195 201 E C 1.426 178.276 176.600 0.417 0.000 0.990 201 E CA 1.526 58.132 56.400 0.344 0.000 0.821 201 E CB -0.186 29.553 29.700 0.065 0.000 0.750 201 E HN 0.391 nan 8.360 nan 0.000 0.477 202 S N -0.619 115.267 115.700 0.311 0.000 2.754 202 S HA 0.267 4.743 4.470 0.010 0.000 0.247 202 S C 0.052 174.750 174.600 0.164 0.000 1.031 202 S CA -0.689 57.644 58.200 0.222 0.000 1.014 202 S CB 0.884 64.161 63.200 0.129 0.000 0.918 202 S HN -0.150 nan 8.310 nan 0.000 0.519 203 S N 2.561 118.400 115.700 0.232 0.000 2.454 203 S HA 0.608 5.085 4.470 0.010 0.000 0.306 203 S C -0.984 173.571 174.600 -0.075 0.000 1.100 203 S CA -0.692 57.493 58.200 -0.024 0.000 1.087 203 S CB 1.511 64.644 63.200 -0.110 0.000 1.019 203 S HN 0.518 nan 8.310 nan 0.000 0.480 204 L N 4.337 125.366 121.223 -0.323 0.000 2.325 204 L HA 0.606 4.952 4.340 0.010 0.000 0.281 204 L C -1.830 174.716 176.870 -0.540 0.000 1.004 204 L CA -0.487 54.168 54.840 -0.308 0.000 0.823 204 L CB 0.448 42.367 42.059 -0.234 0.000 1.236 204 L HN 0.557 nan 8.230 nan 0.000 0.415 205 F N 5.437 125.106 119.950 -0.467 0.000 2.404 205 F HA 0.485 5.018 4.527 0.010 0.000 0.339 205 F C 0.586 176.228 175.800 -0.264 0.000 1.105 205 F CA -0.449 57.265 58.000 -0.476 0.000 1.087 205 F CB 1.385 39.858 39.000 -0.879 0.000 1.143 205 F HN 0.258 nan 8.300 nan 0.000 0.491 206 I N 5.161 125.716 120.570 -0.025 0.000 2.382 206 I HA 0.269 4.445 4.170 0.010 0.000 0.285 206 I C -0.840 175.306 176.117 0.049 0.000 1.007 206 I CA -0.638 60.657 61.300 -0.010 0.000 1.142 206 I CB 1.196 39.129 38.000 -0.113 0.000 1.289 206 I HN 0.306 nan 8.210 nan 0.000 0.453 207 I N 5.946 126.597 120.570 0.135 0.000 2.291 207 I HA 0.321 4.497 4.170 0.010 0.000 0.292 207 I C 0.700 176.890 176.117 0.122 0.000 1.064 207 I CA -0.318 61.037 61.300 0.091 0.000 1.269 207 I CB 0.754 38.811 38.000 0.095 0.000 1.418 207 I HN 0.511 nan 8.210 nan 0.000 0.485 208 A N 4.948 127.790 122.820 0.038 0.000 2.252 208 A HA 0.632 4.958 4.320 0.010 0.000 0.309 208 A C 0.211 177.832 177.584 0.061 0.000 1.285 208 A CA -0.299 51.781 52.037 0.072 0.000 0.900 208 A CB 0.633 19.643 19.000 0.017 0.000 1.157 208 A HN 0.644 nan 8.150 nan 0.000 0.536 209 S N 1.994 117.806 115.700 0.188 0.000 2.584 209 S HA 0.220 4.696 4.470 0.010 0.000 0.282 209 S C 0.564 175.329 174.600 0.275 0.000 1.138 209 S CA -0.461 57.827 58.200 0.148 0.000 0.987 209 S CB 0.899 64.044 63.200 -0.092 0.000 1.137 209 S HN 0.825 nan 8.310 nan 0.000 0.457 210 K N 2.234 122.803 120.400 0.283 0.000 2.032 210 K HA -0.129 4.197 4.320 0.010 0.000 0.209 210 K C 1.773 178.326 176.600 -0.078 0.000 1.048 210 K CA 2.536 58.865 56.287 0.070 0.000 0.927 210 K CB -0.345 32.243 32.500 0.147 0.000 0.712 210 K HN 0.755 nan 8.250 nan 0.000 0.441 211 T N -3.173 111.395 114.554 0.023 0.000 3.044 211 T HA -0.012 4.344 4.350 0.010 0.000 0.255 211 T C 0.823 175.605 174.700 0.138 0.000 1.073 211 T CA 0.341 62.459 62.100 0.030 0.000 1.125 211 T CB -0.195 68.687 68.868 0.023 0.000 0.908 211 T HN 0.315 nan 8.240 nan 0.000 0.480 212 F N 2.178 122.094 119.950 -0.058 0.000 3.074 212 F HA -0.277 4.257 4.527 0.011 0.000 0.289 212 F C 1.047 176.811 175.800 -0.060 0.000 0.863 212 F CA 1.009 58.968 58.000 -0.068 0.000 1.121 212 F CB -1.692 37.264 39.000 -0.072 0.000 1.169 212 F HN 0.534 nan 8.300 nan 0.000 0.570 213 T N -5.431 109.109 114.554 -0.023 0.000 3.009 213 T HA 0.181 4.538 4.350 0.010 0.000 0.267 213 T C 0.660 175.324 174.700 -0.060 0.000 0.942 213 T CA 0.577 62.662 62.100 -0.024 0.000 0.883 213 T CB 0.078 68.960 68.868 0.024 0.000 1.192 213 T HN 0.126 nan 8.240 nan 0.000 0.524 214 T N 3.299 117.805 114.554 -0.080 0.000 2.866 214 T HA 0.018 4.375 4.350 0.010 0.000 0.293 214 T C 1.227 175.875 174.700 -0.087 0.000 1.005 214 T CA 0.253 62.312 62.100 -0.069 0.000 1.162 214 T CB 1.163 69.987 68.868 -0.072 0.000 0.968 214 T HN 0.429 nan 8.240 nan 0.000 0.530 215 Q N 2.513 122.283 119.800 -0.051 0.000 2.061 215 Q HA -0.217 4.129 4.340 0.010 0.000 0.204 215 Q C 1.853 177.820 176.000 -0.056 0.000 0.984 215 Q CA 1.961 57.737 55.803 -0.046 0.000 0.846 215 Q CB 0.036 28.762 28.738 -0.020 0.000 0.902 215 Q HN 0.749 nan 8.270 nan 0.000 0.421 216 E N -0.499 119.673 120.200 -0.047 0.000 2.058 216 E HA -0.170 4.187 4.350 0.010 0.000 0.194 216 E C 2.023 178.580 176.600 -0.072 0.000 0.997 216 E CA 2.030 58.405 56.400 -0.041 0.000 0.801 216 E CB -0.236 29.450 29.700 -0.022 0.000 0.746 216 E HN 0.353 nan 8.360 nan 0.000 0.450 217 T N 1.020 115.507 114.554 -0.112 0.000 2.737 217 T HA -0.083 4.273 4.350 0.010 0.000 0.265 217 T C 1.754 176.303 174.700 -0.252 0.000 1.038 217 T CA 0.857 62.852 62.100 -0.174 0.000 1.144 217 T CB -0.096 68.643 68.868 -0.216 0.000 0.866 217 T HN 0.033 nan 8.240 nan 0.000 0.434 218 I N 1.869 122.271 120.570 -0.280 0.000 2.315 218 I HA -0.108 4.068 4.170 0.010 0.000 0.248 218 I C 2.580 178.603 176.117 -0.156 0.000 1.117 218 I CA 1.421 62.531 61.300 -0.316 0.000 1.404 218 I CB -1.808 36.046 38.000 -0.244 0.000 1.071 218 I HN 0.270 nan 8.210 nan 0.000 0.419 219 T N 1.241 115.741 114.554 -0.091 0.000 2.777 219 T HA -0.106 4.250 4.350 0.010 0.000 0.266 219 T C 1.778 176.463 174.700 -0.026 0.000 1.040 219 T CA 1.148 63.228 62.100 -0.034 0.000 1.141 219 T CB -0.199 68.656 68.868 -0.021 0.000 0.868 219 T HN 0.268 nan 8.240 nan 0.000 0.444 220 N N 1.344 120.013 118.700 -0.051 0.000 2.120 220 N HA 0.005 4.752 4.740 0.010 0.000 0.188 220 N C 2.165 177.658 175.510 -0.028 0.000 1.024 220 N CA 1.277 54.303 53.050 -0.040 0.000 0.852 220 N CB -0.473 37.982 38.487 -0.055 0.000 1.003 220 N HN 0.416 nan 8.380 nan 0.000 0.424 221 A N 1.707 124.488 122.820 -0.064 0.000 1.902 221 A HA -0.123 4.203 4.320 0.010 0.000 0.217 221 A C 2.189 179.882 177.584 0.183 0.000 1.181 221 A CA 1.253 53.287 52.037 -0.006 0.000 0.623 221 A CB -0.229 18.561 19.000 -0.349 0.000 0.818 221 A HN 0.064 nan 8.150 nan 0.000 0.443 222 K N -0.531 119.968 120.400 0.166 0.000 2.097 222 K HA -0.076 4.251 4.320 0.010 0.000 0.205 222 K C 2.088 178.750 176.600 0.103 0.000 1.050 222 K CA 1.760 58.166 56.287 0.198 0.000 0.938 222 K CB -0.963 31.627 32.500 0.149 0.000 0.718 222 K HN 0.518 nan 8.250 nan 0.000 0.442 223 T N 1.277 115.873 114.554 0.070 0.000 2.821 223 T HA -0.101 4.255 4.350 0.010 0.000 0.267 223 T C 1.915 176.671 174.700 0.094 0.000 1.046 223 T CA 1.379 63.518 62.100 0.065 0.000 1.139 223 T CB -0.151 68.734 68.868 0.029 0.000 0.871 223 T HN 0.307 nan 8.240 nan 0.000 0.454 224 A N 1.606 124.451 122.820 0.042 0.000 1.877 224 A HA -0.105 4.221 4.320 0.010 0.000 0.216 224 A C 2.222 179.921 177.584 0.191 0.000 1.186 224 A CA 1.946 53.956 52.037 -0.046 0.000 0.620 224 A CB -0.530 18.248 19.000 -0.370 0.000 0.822 224 A HN 0.467 nan 8.150 nan 0.000 0.443 225 K N -0.502 119.990 120.400 0.154 0.000 2.057 225 K HA -0.207 4.119 4.320 0.010 0.000 0.207 225 K C 1.473 178.131 176.600 0.097 0.000 1.049 225 K CA 1.806 58.091 56.287 -0.004 0.000 0.931 225 K CB -0.244 32.025 32.500 -0.385 0.000 0.714 225 K HN 0.396 nan 8.250 nan 0.000 0.440 226 D N -0.380 120.070 120.400 0.084 0.000 2.117 226 D HA -0.184 4.462 4.640 0.010 0.000 0.197 226 D C 1.302 177.672 176.300 0.117 0.000 0.987 226 D CA 1.226 55.264 54.000 0.063 0.000 0.829 226 D CB -0.206 40.632 40.800 0.063 0.000 0.961 226 D HN 0.409 nan 8.370 nan 0.000 0.460 227 W N 0.531 121.842 121.300 0.017 0.000 2.335 227 W HA -0.255 4.411 4.660 0.011 0.000 0.311 227 W C 1.960 178.520 176.519 0.069 0.000 1.213 227 W CA 1.211 58.578 57.345 0.037 0.000 1.274 227 W CB -0.745 28.745 29.460 0.051 0.000 1.148 227 W HN -0.003 nan 8.180 nan 0.000 0.498 228 F N 1.081 121.032 119.950 0.002 0.000 2.046 228 F HA -0.226 4.307 4.527 0.010 0.000 0.297 228 F C 2.158 177.759 175.800 -0.331 0.000 1.123 228 F CA 2.389 60.239 58.000 -0.251 0.000 1.199 228 F CB -1.050 38.036 39.000 0.143 0.000 0.972 228 F HN -0.158 nan 8.300 nan 0.000 0.474 229 L N -0.115 120.908 121.223 -0.332 0.000 2.349 229 L HA -0.225 4.121 4.340 0.010 0.000 0.220 229 L C 2.222 178.849 176.870 -0.405 0.000 1.130 229 L CA 0.354 54.928 54.840 -0.443 0.000 0.791 229 L CB -0.730 41.202 42.059 -0.211 0.000 0.918 229 L HN 0.241 nan 8.230 nan 0.000 0.444 230 L N -1.223 119.789 121.223 -0.351 0.000 2.353 230 L HA -0.156 4.190 4.340 0.010 0.000 0.220 230 L C 2.196 178.862 176.870 -0.340 0.000 1.133 230 L CA 1.435 56.105 54.840 -0.283 0.000 0.798 230 L CB -0.278 41.637 42.059 -0.240 0.000 0.922 230 L HN 0.132 nan 8.230 nan 0.000 0.445 231 S N -2.228 113.169 115.700 -0.504 0.000 2.979 231 S HA 0.228 4.705 4.470 0.010 0.000 0.243 231 S C 1.955 176.216 174.600 -0.565 0.000 1.036 231 S CA 0.283 58.212 58.200 -0.452 0.000 0.846 231 S CB -0.214 62.715 63.200 -0.452 0.000 0.806 231 S HN 0.367 nan 8.310 nan 0.000 0.568 232 A N 1.462 123.614 122.820 -1.112 0.000 1.870 232 A HA -0.186 4.141 4.320 0.010 0.000 0.219 232 A C 1.255 178.444 177.584 -0.657 0.000 1.224 232 A CA 2.569 53.756 52.037 -1.417 0.000 0.650 232 A CB -0.619 17.276 19.000 -1.842 0.000 0.836 232 A HN 0.502 nan 8.150 nan 0.000 0.454 233 K N -2.468 117.639 120.400 -0.488 0.000 3.467 233 K HA -0.186 4.140 4.320 0.010 0.000 0.309 233 K C -0.906 175.580 176.600 -0.190 0.000 1.350 233 K CA 1.051 57.177 56.287 -0.270 0.000 0.934 233 K CB -1.229 31.155 32.500 -0.193 0.000 1.312 233 K HN 0.683 nan 8.250 nan 0.000 0.461 234 D N -1.293 118.987 120.400 -0.200 0.000 2.470 234 D HA 0.177 4.823 4.640 0.010 0.000 0.233 234 D C -1.972 174.284 176.300 -0.073 0.000 1.372 234 D CA -1.657 52.280 54.000 -0.105 0.000 0.994 234 D CB 1.353 42.117 40.800 -0.060 0.000 1.377 234 D HN -0.225 nan 8.370 nan 0.000 0.586 235 P HA -0.208 nan 4.420 nan 0.000 0.221 235 P C 1.124 178.424 177.300 -0.000 0.000 1.141 235 P CA 0.809 63.878 63.100 -0.051 0.000 0.794 235 P CB 0.176 31.828 31.700 -0.081 0.000 0.764 236 S N -0.715 114.993 115.700 0.014 0.000 2.555 236 S HA -0.059 4.418 4.470 0.010 0.000 0.230 236 S C 1.722 176.391 174.600 0.113 0.000 0.978 236 S CA 1.340 59.568 58.200 0.047 0.000 0.934 236 S CB -1.345 61.874 63.200 0.032 0.000 0.766 236 S HN 0.354 nan 8.310 nan 0.000 0.533 237 T N -0.511 114.133 114.554 0.150 0.000 3.044 237 T HA 0.077 4.433 4.350 0.010 0.000 0.255 237 T C 1.893 176.877 174.700 0.473 0.000 1.073 237 T CA 0.692 62.974 62.100 0.304 0.000 1.125 237 T CB -0.713 68.272 68.868 0.196 0.000 0.908 237 T HN 0.540 nan 8.240 nan 0.000 0.480 238 V N 0.807 120.940 119.914 0.365 0.000 2.568 238 V HA 0.062 4.189 4.120 0.010 0.000 0.253 238 V C 2.804 179.119 176.094 0.368 0.000 1.072 238 V CA 1.425 63.917 62.300 0.320 0.000 1.084 238 V CB -1.777 30.031 31.823 -0.025 0.000 0.676 238 V HN 0.543 nan 8.190 nan 0.000 0.469 239 A N 0.144 123.133 122.820 0.283 0.000 2.125 239 A HA -0.095 4.231 4.320 0.010 0.000 0.219 239 A C 2.226 180.048 177.584 0.397 0.000 1.156 239 A CA 1.798 54.005 52.037 0.284 0.000 0.671 239 A CB -0.475 18.634 19.000 0.182 0.000 0.794 239 A HN 0.675 nan 8.150 nan 0.000 0.459 240 K N -1.562 119.090 120.400 0.420 0.000 2.374 240 K HA 0.130 4.456 4.320 0.010 0.000 0.196 240 K C 0.452 177.229 176.600 0.295 0.000 1.023 240 K CA 0.324 56.858 56.287 0.413 0.000 1.103 240 K CB 0.181 32.837 32.500 0.262 0.000 0.848 240 K HN 0.617 nan 8.250 nan 0.000 0.528 241 H N -1.407 117.886 119.070 0.373 0.000 3.398 241 H HA 0.180 4.742 4.556 0.010 0.000 0.260 241 H C -0.753 174.581 175.328 0.009 0.000 1.189 241 H CA -0.014 56.110 56.048 0.127 0.000 1.145 241 H CB 0.762 30.351 29.762 -0.289 0.000 1.599 241 H HN -0.063 nan 8.280 nan 0.000 0.615 242 F N 1.879 121.977 119.950 0.247 0.000 2.539 242 F HA 0.371 4.904 4.527 0.010 0.000 0.318 242 F C 0.137 176.066 175.800 0.214 0.000 1.135 242 F CA -1.159 56.990 58.000 0.248 0.000 0.915 242 F CB 1.935 41.084 39.000 0.250 0.000 1.176 242 F HN -0.222 nan 8.300 nan 0.000 0.440 243 V N 0.024 120.118 119.914 0.299 0.000 3.141 243 V HA 1.044 5.170 4.120 0.010 0.000 0.312 243 V C -1.006 175.229 176.094 0.235 0.000 1.157 243 V CA -1.172 61.251 62.300 0.205 0.000 1.041 243 V CB 1.583 33.422 31.823 0.028 0.000 1.071 243 V HN 0.997 nan 8.190 nan 0.000 0.441 244 A N 2.273 125.225 122.820 0.221 0.000 2.414 244 A HA 0.907 5.233 4.320 0.010 0.000 0.306 244 A C -1.034 176.689 177.584 0.233 0.000 1.054 244 A CA -0.777 51.402 52.037 0.237 0.000 0.724 244 A CB 1.623 20.687 19.000 0.107 0.000 1.267 244 A HN 1.112 nan 8.150 nan 0.000 0.418 245 L N 1.977 123.348 121.223 0.247 0.000 2.324 245 L HA 0.709 5.055 4.340 0.010 0.000 0.274 245 L C 0.098 177.215 176.870 0.411 0.000 1.012 245 L CA -0.231 54.770 54.840 0.268 0.000 0.859 245 L CB 1.046 43.182 42.059 0.128 0.000 1.224 245 L HN 0.696 nan 8.230 nan 0.000 0.429 246 S N 0.468 116.319 115.700 0.251 0.000 2.727 246 S HA 0.544 5.020 4.470 0.010 0.000 0.278 246 S C 0.324 174.611 174.600 -0.521 0.000 1.186 246 S CA 0.322 58.502 58.200 -0.035 0.000 0.836 246 S CB 1.913 65.105 63.200 -0.013 0.000 1.186 246 S HN 0.661 nan 8.310 nan 0.000 0.499 247 T N -0.813 113.360 114.554 -0.634 0.000 3.043 247 T HA 0.366 4.722 4.350 0.010 0.000 0.272 247 T C -0.029 174.462 174.700 -0.348 0.000 0.990 247 T CA -0.193 61.527 62.100 -0.633 0.000 0.897 247 T CB -0.255 68.165 68.868 -0.747 0.000 1.111 247 T HN 0.346 nan 8.240 nan 0.000 0.529 248 N N 1.591 120.133 118.700 -0.264 0.000 2.816 248 N HA 0.256 5.002 4.740 0.010 0.000 0.236 248 N C 0.680 176.067 175.510 -0.205 0.000 1.076 248 N CA -0.050 52.895 53.050 -0.174 0.000 0.902 248 N CB 1.284 39.720 38.487 -0.085 0.000 1.149 248 N HN 0.124 nan 8.380 nan 0.000 0.506 249 T N 0.820 115.264 114.554 -0.183 0.000 2.759 249 T HA -0.138 4.218 4.350 0.010 0.000 0.269 249 T C 1.838 176.452 174.700 -0.143 0.000 1.042 249 T CA 1.647 63.643 62.100 -0.175 0.000 1.140 249 T CB 0.087 68.880 68.868 -0.125 0.000 0.864 249 T HN 0.589 nan 8.240 nan 0.000 0.455 250 A N 2.267 125.029 122.820 -0.097 0.000 1.841 250 A HA -0.176 4.150 4.320 0.010 0.000 0.216 250 A C 2.332 179.887 177.584 -0.049 0.000 1.199 250 A CA 1.439 53.443 52.037 -0.057 0.000 0.621 250 A CB -0.417 18.566 19.000 -0.029 0.000 0.835 250 A HN 0.231 nan 8.150 nan 0.000 0.445 251 K N -0.302 120.074 120.400 -0.040 0.000 2.063 251 K HA -0.090 4.236 4.320 0.010 0.000 0.208 251 K C 2.015 178.589 176.600 -0.043 0.000 1.048 251 K CA 1.378 57.688 56.287 0.039 0.000 0.928 251 K CB -1.095 31.500 32.500 0.159 0.000 0.713 251 K HN 0.348 nan 8.250 nan 0.000 0.442 252 V N 2.145 121.807 119.914 -0.418 0.000 2.392 252 V HA -0.227 3.899 4.120 0.010 0.000 0.249 252 V C 2.565 178.576 176.094 -0.138 0.000 1.059 252 V CA 1.535 63.454 62.300 -0.636 0.000 1.051 252 V CB -0.384 31.015 31.823 -0.707 0.000 0.658 252 V HN 0.256 nan 8.190 nan 0.000 0.455 253 K N 0.332 120.675 120.400 -0.095 0.000 2.001 253 K HA -0.197 4.129 4.320 0.010 0.000 0.208 253 K C 2.191 178.803 176.600 0.020 0.000 1.048 253 K CA 1.792 58.060 56.287 -0.032 0.000 0.932 253 K CB -0.294 32.182 32.500 -0.040 0.000 0.715 253 K HN 0.467 nan 8.250 nan 0.000 0.437 254 E N -0.127 120.104 120.200 0.050 0.000 2.160 254 E HA -0.162 4.194 4.350 0.010 0.000 0.195 254 E C 1.767 178.446 176.600 0.132 0.000 0.991 254 E CA 0.899 57.346 56.400 0.078 0.000 0.810 254 E CB -0.372 29.383 29.700 0.092 0.000 0.742 254 E HN 0.264 nan 8.360 nan 0.000 0.466 255 F N -0.503 119.484 119.950 0.061 0.000 2.259 255 F HA 0.108 4.641 4.527 0.010 0.000 0.298 255 F C 1.403 177.215 175.800 0.020 0.000 1.088 255 F CA 1.717 59.773 58.000 0.093 0.000 1.358 255 F CB 0.286 39.454 39.000 0.280 0.000 1.040 255 F HN 0.092 nan 8.300 nan 0.000 0.505 256 G N 0.989 109.731 108.800 -0.097 0.000 2.157 256 G HA2 -0.086 3.880 3.960 0.010 0.000 0.118 256 G HA3 -0.086 3.880 3.960 0.010 0.000 0.118 256 G C -0.296 174.548 174.900 -0.092 0.000 1.032 256 G CA -0.101 44.875 45.100 -0.207 0.000 0.697 256 G HN 0.290 nan 8.290 nan 0.000 0.495 257 I N 2.501 123.095 120.570 0.040 0.000 2.411 257 I HA 0.272 4.449 4.170 0.010 0.000 0.284 257 I C -0.288 175.842 176.117 0.021 0.000 1.012 257 I CA -1.081 60.269 61.300 0.083 0.000 1.119 257 I CB 1.424 39.540 38.000 0.193 0.000 1.261 257 I HN 0.258 nan 8.210 nan 0.000 0.448 258 D N 7.911 128.324 120.400 0.021 0.000 2.357 258 D HA 0.283 4.929 4.640 0.010 0.000 0.242 258 D C -2.357 173.927 176.300 -0.028 0.000 1.153 258 D CA -1.580 52.417 54.000 -0.006 0.000 0.918 258 D CB 0.113 40.918 40.800 0.007 0.000 1.181 258 D HN 0.143 nan 8.370 nan 0.000 0.435 259 P HA -0.077 nan 4.420 nan 0.000 0.281 259 P C 0.499 177.745 177.300 -0.091 0.000 1.274 259 P CA 0.182 63.229 63.100 -0.088 0.000 0.794 259 P CB 0.241 31.894 31.700 -0.078 0.000 1.201 260 Q N -1.354 118.359 119.800 -0.145 0.000 2.414 260 Q HA -0.247 4.099 4.340 0.010 0.000 0.150 260 Q C 0.253 176.103 176.000 -0.250 0.000 1.083 260 Q CA 2.369 58.078 55.803 -0.156 0.000 1.241 260 Q CB -2.645 26.067 28.738 -0.044 0.000 1.177 260 Q HN 0.473 nan 8.270 nan 0.000 0.985 261 N N -0.449 118.141 118.700 -0.183 0.000 2.203 261 N HA 0.317 5.064 4.740 0.010 0.000 0.207 261 N C -0.473 174.909 175.510 -0.212 0.000 1.130 261 N CA 0.504 53.460 53.050 -0.157 0.000 0.861 261 N CB 0.495 39.021 38.487 0.066 0.000 1.005 261 N HN 0.507 nan 8.380 nan 0.000 0.507 262 M N 0.775 120.177 119.600 -0.330 0.000 2.167 262 M HA 0.384 4.870 4.480 0.010 0.000 0.333 262 M C -1.503 174.576 176.300 -0.367 0.000 1.030 262 M CA -0.632 54.535 55.300 -0.220 0.000 0.963 262 M CB 0.643 33.130 32.600 -0.188 0.000 1.589 262 M HN -0.187 nan 8.290 nan 0.000 0.431 263 F N 4.001 123.878 119.950 -0.122 0.000 2.388 263 F HA 0.368 4.901 4.527 0.010 0.000 0.358 263 F C 0.335 176.093 175.800 -0.070 0.000 1.122 263 F CA -0.605 57.337 58.000 -0.095 0.000 1.056 263 F CB 0.932 39.869 39.000 -0.106 0.000 1.155 263 F HN 0.511 nan 8.300 nan 0.000 0.461 264 E N 3.590 123.776 120.200 -0.024 0.000 2.222 264 E HA 0.756 5.112 4.350 0.010 0.000 0.267 264 E C -1.072 175.239 176.600 -0.482 0.000 0.963 264 E CA -0.724 55.542 56.400 -0.224 0.000 0.837 264 E CB 2.176 31.639 29.700 -0.395 0.000 1.183 264 E HN 0.494 nan 8.360 nan 0.000 0.403 265 F N -1.950 117.405 119.950 -0.992 0.000 2.953 265 F HA 0.723 5.256 4.527 0.010 0.000 0.360 265 F C -0.638 174.192 175.800 -1.616 0.000 1.249 265 F CA -1.257 55.837 58.000 -1.509 0.000 1.063 265 F CB 1.175 39.853 39.000 -0.537 0.000 1.500 265 F HN 0.357 nan 8.300 nan 0.000 0.517 266 W N 0.537 121.569 121.300 -0.447 0.000 2.992 266 W HA 0.190 4.856 4.660 0.011 0.000 0.342 266 W C -0.007 176.146 176.519 -0.609 0.000 1.176 266 W CA -0.328 56.575 57.345 -0.737 0.000 1.118 266 W CB 1.066 29.755 29.460 -1.285 0.000 1.457 266 W HN 0.668 nan 8.180 nan 0.000 0.573 267 D N -0.886 119.363 120.400 -0.252 0.000 2.309 267 D HA -0.189 4.458 4.640 0.010 0.000 0.212 267 D C 1.369 177.712 176.300 0.073 0.000 0.968 267 D CA 1.118 55.072 54.000 -0.077 0.000 0.882 267 D CB -0.531 40.272 40.800 0.004 0.000 0.918 267 D HN 0.490 nan 8.370 nan 0.000 0.503 268 W N 0.402 121.826 121.300 0.206 0.000 3.405 268 W HA 0.392 5.058 4.660 0.010 0.000 0.300 268 W C -0.643 175.995 176.519 0.197 0.000 1.286 268 W CA -0.677 56.753 57.345 0.140 0.000 1.762 268 W CB -0.360 29.136 29.460 0.060 0.000 1.087 268 W HN -0.242 nan 8.180 nan 0.000 0.703 269 V N 2.538 122.668 119.914 0.359 0.000 2.294 269 V HA 0.419 4.545 4.120 0.010 0.000 0.272 269 V C 0.970 177.299 176.094 0.392 0.000 1.027 269 V CA -0.648 61.919 62.300 0.446 0.000 0.823 269 V CB 0.339 32.440 31.823 0.464 0.000 1.030 269 V HN 0.149 nan 8.190 nan 0.000 0.457 270 G N 3.216 112.265 108.800 0.416 0.000 2.441 270 G HA2 0.368 4.335 3.960 0.010 0.000 0.243 270 G HA3 0.368 4.335 3.960 0.010 0.000 0.243 270 G C 1.144 176.232 174.900 0.313 0.000 1.281 270 G CA 0.236 45.572 45.100 0.395 0.000 0.854 270 G HN 0.853 nan 8.290 nan 0.000 0.560 271 G N 2.038 110.958 108.800 0.201 0.000 2.476 271 G HA2 -0.287 3.679 3.960 0.010 0.000 0.218 271 G HA3 -0.287 3.679 3.960 0.010 0.000 0.218 271 G C 1.693 176.592 174.900 -0.001 0.000 1.164 271 G CA 0.948 46.109 45.100 0.103 0.000 0.768 271 G HN 0.798 nan 8.290 nan 0.000 0.560 272 R N -0.878 119.564 120.500 -0.096 0.000 2.339 272 R HA 0.124 4.470 4.340 0.010 0.000 0.199 272 R C 0.448 176.466 176.300 -0.471 0.000 1.018 272 R CA 0.663 56.545 56.100 -0.362 0.000 1.036 272 R CB -0.305 29.680 30.300 -0.525 0.000 0.899 272 R HN 0.483 nan 8.270 nan 0.000 0.473 273 Y N 0.383 120.705 120.300 0.036 0.000 2.719 273 Y HA 0.191 4.747 4.550 0.011 0.000 0.251 273 Y C 1.214 177.260 175.900 0.244 0.000 1.159 273 Y CA -0.386 57.779 58.100 0.107 0.000 1.166 273 Y CB 1.260 39.642 38.460 -0.129 0.000 1.219 273 Y HN 0.184 nan 8.280 nan 0.000 0.551 274 S N -0.580 115.234 115.700 0.189 0.000 2.556 274 S HA -0.020 4.456 4.470 0.010 0.000 0.216 274 S C 1.600 176.151 174.600 -0.082 0.000 0.970 274 S CA 0.025 58.273 58.200 0.080 0.000 0.912 274 S CB -0.555 62.592 63.200 -0.088 0.000 0.790 274 S HN 0.476 nan 8.310 nan 0.000 0.504 275 L N -1.676 119.402 121.223 -0.242 0.000 2.265 275 L HA 0.295 4.642 4.340 0.010 0.000 0.215 275 L C 1.743 178.443 176.870 -0.282 0.000 1.117 275 L CA 0.902 55.516 54.840 -0.376 0.000 0.782 275 L CB -1.467 40.233 42.059 -0.599 0.000 0.914 275 L HN 0.355 nan 8.230 nan 0.000 0.441 276 W N 0.838 122.198 121.300 0.099 0.000 2.937 276 W HA 0.215 4.881 4.660 0.011 0.000 0.245 276 W C 1.732 178.377 176.519 0.210 0.000 1.306 276 W CA 0.304 57.717 57.345 0.113 0.000 1.470 276 W CB -0.631 28.889 29.460 0.098 0.000 1.132 276 W HN 0.372 nan 8.180 nan 0.000 0.675 277 S N 0.063 115.943 115.700 0.301 0.000 2.623 277 S HA 0.678 5.154 4.470 0.010 0.000 0.287 277 S C 1.563 176.222 174.600 0.097 0.000 1.123 277 S CA -0.119 58.217 58.200 0.226 0.000 1.016 277 S CB 0.575 63.813 63.200 0.062 0.000 1.233 277 S HN -0.004 nan 8.310 nan 0.000 0.512 278 A N 0.197 123.015 122.820 -0.002 0.000 2.084 278 A HA -0.003 4.323 4.320 0.010 0.000 0.221 278 A C 2.003 179.467 177.584 -0.200 0.000 1.161 278 A CA 1.160 53.169 52.037 -0.047 0.000 0.653 278 A CB -1.130 17.903 19.000 0.054 0.000 0.802 278 A HN 0.708 nan 8.150 nan 0.000 0.457 279 I N -0.100 120.263 120.570 -0.345 0.000 2.423 279 I HA -0.190 3.987 4.170 0.010 0.000 0.254 279 I C 2.275 178.274 176.117 -0.197 0.000 1.151 279 I CA 1.466 62.575 61.300 -0.318 0.000 1.421 279 I CB -1.535 36.221 38.000 -0.407 0.000 1.079 279 I HN 0.382 nan 8.210 nan 0.000 0.431 280 G N 0.203 108.911 108.800 -0.153 0.000 3.124 280 G HA2 -0.029 3.937 3.960 0.010 0.000 0.212 280 G HA3 -0.029 3.937 3.960 0.010 0.000 0.212 280 G C 1.526 176.197 174.900 -0.382 0.000 1.181 280 G CA -0.193 44.813 45.100 -0.155 0.000 0.803 280 G HN 0.233 nan 8.290 nan 0.000 0.529 281 L N 2.176 123.193 121.223 -0.343 0.000 2.043 281 L HA -0.172 4.174 4.340 0.010 0.000 0.212 281 L C 3.019 179.714 176.870 -0.291 0.000 1.075 281 L CA 2.656 57.266 54.840 -0.384 0.000 0.752 281 L CB -0.734 41.058 42.059 -0.445 0.000 0.891 281 L HN 0.326 nan 8.230 nan 0.000 0.432 282 S N -1.250 114.326 115.700 -0.206 0.000 2.419 282 S HA -0.165 4.311 4.470 0.010 0.000 0.233 282 S C 2.050 176.608 174.600 -0.071 0.000 1.016 282 S CA 1.419 59.532 58.200 -0.144 0.000 0.974 282 S CB -0.916 62.208 63.200 -0.127 0.000 0.786 282 S HN 0.537 nan 8.310 nan 0.000 0.492 283 I N 2.220 122.735 120.570 -0.092 0.000 2.163 283 I HA -0.109 4.067 4.170 0.010 0.000 0.240 283 I C 3.134 179.212 176.117 -0.065 0.000 1.081 283 I CA 1.142 62.431 61.300 -0.020 0.000 1.353 283 I CB -0.814 37.195 38.000 0.015 0.000 1.054 283 I HN 0.411 nan 8.210 nan 0.000 0.407 284 A N 1.076 123.692 122.820 -0.340 0.000 1.908 284 A HA -0.175 4.152 4.320 0.010 0.000 0.218 284 A C 2.301 179.851 177.584 -0.057 0.000 1.181 284 A CA 1.513 53.380 52.037 -0.285 0.000 0.627 284 A CB -0.920 17.772 19.000 -0.513 0.000 0.818 284 A HN 0.397 nan 8.150 nan 0.000 0.445 285 L N -1.825 119.355 121.223 -0.071 0.000 2.141 285 L HA -0.186 4.161 4.340 0.010 0.000 0.209 285 L C 2.633 179.528 176.870 0.041 0.000 1.094 285 L CA 1.579 56.398 54.840 -0.035 0.000 0.763 285 L CB -0.592 41.416 42.059 -0.085 0.000 0.908 285 L HN 0.617 nan 8.230 nan 0.000 0.437 286 H N -0.343 118.693 119.070 -0.058 0.000 2.343 286 H HA -0.075 4.487 4.556 0.011 0.000 0.303 286 H C 1.876 177.207 175.328 0.004 0.000 1.068 286 H CA 1.836 57.869 56.048 -0.026 0.000 1.359 286 H CB 0.564 30.321 29.762 -0.008 0.000 1.402 286 H HN 0.258 nan 8.280 nan 0.000 0.515 287 V N -2.053 117.857 119.914 -0.006 0.000 3.578 287 V HA 0.459 4.585 4.120 0.010 0.000 0.290 287 V C 0.674 176.783 176.094 0.026 0.000 1.376 287 V CA 0.412 62.689 62.300 -0.038 0.000 1.083 287 V CB 0.107 31.932 31.823 0.003 0.000 0.911 287 V HN 0.642 nan 8.190 nan 0.000 0.433 288 G N -0.134 108.694 108.800 0.047 0.000 2.699 288 G HA2 -0.212 3.754 3.960 0.010 0.000 0.686 288 G HA3 -0.212 3.754 3.960 0.010 0.000 0.686 288 G C -0.434 174.559 174.900 0.155 0.000 1.301 288 G CA -0.012 45.146 45.100 0.097 0.000 0.816 288 G HN 0.277 nan 8.290 nan 0.000 0.595 289 F N 0.374 120.370 119.950 0.077 0.000 2.367 289 F HA 0.091 4.624 4.527 0.010 0.000 0.298 289 F C 2.362 178.265 175.800 0.172 0.000 1.094 289 F CA 1.914 60.002 58.000 0.146 0.000 1.409 289 F CB 0.201 39.272 39.000 0.119 0.000 1.064 289 F HN 0.507 nan 8.300 nan 0.000 0.528 290 D N -0.147 120.385 120.400 0.219 0.000 2.117 290 D HA -0.183 4.463 4.640 0.010 0.000 0.198 290 D C 1.748 178.074 176.300 0.043 0.000 0.982 290 D CA 1.357 55.437 54.000 0.133 0.000 0.828 290 D CB -0.578 40.291 40.800 0.115 0.000 0.967 290 D HN 0.410 nan 8.370 nan 0.000 0.464 291 N N -0.444 118.277 118.700 0.036 0.000 2.244 291 N HA -0.127 4.619 4.740 0.010 0.000 0.183 291 N C 1.572 177.052 175.510 -0.049 0.000 1.016 291 N CA 0.232 53.266 53.050 -0.027 0.000 0.866 291 N CB -0.076 38.399 38.487 -0.021 0.000 0.980 291 N HN 0.024 nan 8.380 nan 0.000 0.430 292 F N 2.208 122.027 119.950 -0.218 0.000 2.186 292 F HA -0.024 4.509 4.527 0.010 0.000 0.299 292 F C 1.930 177.562 175.800 -0.280 0.000 1.090 292 F CA 1.219 59.034 58.000 -0.308 0.000 1.307 292 F CB -0.003 38.673 39.000 -0.539 0.000 1.019 292 F HN 0.009 nan 8.300 nan 0.000 0.489 293 E N -0.611 119.411 120.200 -0.297 0.000 2.208 293 E HA -0.181 4.176 4.350 0.010 0.000 0.193 293 E C 2.090 178.603 176.600 -0.145 0.000 0.988 293 E CA 0.634 56.895 56.400 -0.232 0.000 0.828 293 E CB -0.144 29.534 29.700 -0.037 0.000 0.763 293 E HN 0.453 nan 8.360 nan 0.000 0.478 294 Q N 0.579 120.317 119.800 -0.103 0.000 2.079 294 Q HA -0.133 4.214 4.340 0.010 0.000 0.200 294 Q C 2.378 178.341 176.000 -0.062 0.000 0.974 294 Q CA 0.737 56.525 55.803 -0.024 0.000 0.840 294 Q CB -0.378 28.339 28.738 -0.036 0.000 0.898 294 Q HN 0.253 nan 8.270 nan 0.000 0.430 295 L N 0.754 121.881 121.223 -0.160 0.000 1.990 295 L HA -0.195 4.151 4.340 0.010 0.000 0.213 295 L C 2.182 179.005 176.870 -0.079 0.000 1.072 295 L CA 1.629 56.382 54.840 -0.145 0.000 0.755 295 L CB -0.744 41.187 42.059 -0.212 0.000 0.889 295 L HN 0.154 nan 8.230 nan 0.000 0.432 296 L N -1.197 119.916 121.223 -0.183 0.000 2.042 296 L HA -0.218 4.128 4.340 0.010 0.000 0.210 296 L C 2.478 179.288 176.870 -0.101 0.000 1.076 296 L CA 1.483 56.252 54.840 -0.119 0.000 0.749 296 L CB -0.831 41.100 42.059 -0.213 0.000 0.893 296 L HN 0.257 nan 8.230 nan 0.000 0.432 297 S N 0.155 115.818 115.700 -0.062 0.000 2.382 297 S HA -0.132 4.344 4.470 0.010 0.000 0.228 297 S C 2.059 176.571 174.600 -0.146 0.000 1.027 297 S CA 1.204 59.441 58.200 0.061 0.000 0.991 297 S CB -0.662 62.669 63.200 0.219 0.000 0.823 297 S HN 0.619 nan 8.310 nan 0.000 0.469 298 G N 1.324 109.717 108.800 -0.679 0.000 2.422 298 G HA2 -0.058 3.908 3.960 0.010 0.000 0.218 298 G HA3 -0.058 3.908 3.960 0.010 0.000 0.218 298 G C 1.528 176.137 174.900 -0.485 0.000 1.146 298 G CA 0.891 45.148 45.100 -1.405 0.000 0.769 298 G HN 0.583 nan 8.290 nan 0.000 0.547 299 A N 0.265 122.915 122.820 -0.283 0.000 1.898 299 A HA -0.039 4.287 4.320 0.010 0.000 0.216 299 A C 2.103 179.624 177.584 -0.105 0.000 1.181 299 A CA 1.974 53.848 52.037 -0.273 0.000 0.620 299 A CB -0.728 17.834 19.000 -0.730 0.000 0.819 299 A HN 0.489 nan 8.150 nan 0.000 0.442 300 H N -2.190 116.798 119.070 -0.137 0.000 2.387 300 H HA -0.196 4.366 4.556 0.010 0.000 0.299 300 H C 1.732 177.098 175.328 0.063 0.000 1.090 300 H CA 2.065 58.096 56.048 -0.029 0.000 1.332 300 H CB -0.418 29.342 29.762 -0.003 0.000 1.386 300 H HN 0.679 nan 8.280 nan 0.000 0.516 301 W N 0.158 121.418 121.300 -0.068 0.000 2.355 301 W HA -0.250 4.416 4.660 0.010 0.000 0.309 301 W C 2.341 178.851 176.519 -0.015 0.000 1.206 301 W CA 1.936 59.268 57.345 -0.023 0.000 1.284 301 W CB -0.330 29.196 29.460 0.111 0.000 1.145 301 W HN 0.291 nan 8.180 nan 0.000 0.502 302 M N 0.922 120.689 119.600 0.279 0.000 2.229 302 M HA -0.163 4.323 4.480 0.010 0.000 0.264 302 M C 1.375 177.772 176.300 0.161 0.000 1.063 302 M CA 2.016 57.459 55.300 0.239 0.000 1.114 302 M CB -0.835 31.916 32.600 0.250 0.000 1.387 302 M HN -0.123 nan 8.290 nan 0.000 0.420 303 D N -0.188 120.294 120.400 0.136 0.000 2.117 303 D HA -0.185 4.461 4.640 0.010 0.000 0.197 303 D C 1.995 178.299 176.300 0.006 0.000 0.987 303 D CA 1.411 55.566 54.000 0.258 0.000 0.829 303 D CB -0.365 40.594 40.800 0.265 0.000 0.961 303 D HN 0.564 nan 8.370 nan 0.000 0.460 304 Q N -0.513 119.134 119.800 -0.254 0.000 2.119 304 Q HA -0.153 4.193 4.340 0.010 0.000 0.201 304 Q C 2.192 177.949 176.000 -0.406 0.000 0.972 304 Q CA 0.858 56.421 55.803 -0.400 0.000 0.847 304 Q CB -0.217 28.215 28.738 -0.510 0.000 0.903 304 Q HN 0.529 nan 8.270 nan 0.000 0.433 305 H N 0.288 119.038 119.070 -0.533 0.000 2.321 305 H HA -0.177 4.385 4.556 0.010 0.000 0.300 305 H C 1.916 177.127 175.328 -0.195 0.000 1.087 305 H CA 1.523 57.295 56.048 -0.460 0.000 1.319 305 H CB -0.183 29.255 29.762 -0.541 0.000 1.379 305 H HN 0.247 nan 8.280 nan 0.000 0.501 306 F N 1.994 121.772 119.950 -0.286 0.000 2.161 306 F HA -0.116 4.417 4.527 0.011 0.000 0.300 306 F C 2.883 178.427 175.800 -0.428 0.000 1.089 306 F CA 1.704 59.520 58.000 -0.307 0.000 1.282 306 F CB -0.526 38.311 39.000 -0.271 0.000 1.010 306 F HN 0.055 nan 8.300 nan 0.000 0.485 307 R N -0.603 119.505 120.500 -0.653 0.000 2.153 307 R HA -0.057 4.289 4.340 0.010 0.000 0.218 307 R C 1.825 177.764 176.300 -0.602 0.000 1.072 307 R CA 1.639 57.224 56.100 -0.858 0.000 0.990 307 R CB -0.244 29.435 30.300 -1.034 0.000 0.889 307 R HN 0.460 nan 8.270 nan 0.000 0.452 308 T N -3.519 110.745 114.554 -0.484 0.000 3.001 308 T HA 0.158 4.515 4.350 0.010 0.000 0.251 308 T C 0.429 174.931 174.700 -0.330 0.000 1.040 308 T CA -0.227 61.650 62.100 -0.372 0.000 0.985 308 T CB 0.509 69.190 68.868 -0.312 0.000 1.011 308 T HN -0.112 nan 8.240 nan 0.000 0.509 309 T N 4.518 118.834 114.554 -0.398 0.000 2.806 309 T HA 0.464 4.820 4.350 0.010 0.000 0.290 309 T C -2.688 171.861 174.700 -0.252 0.000 0.966 309 T CA -1.103 60.796 62.100 -0.335 0.000 1.060 309 T CB 1.204 69.773 68.868 -0.499 0.000 0.927 309 T HN 0.086 nan 8.240 nan 0.000 0.485 310 P HA 0.089 nan 4.420 nan 0.000 0.264 310 P C 1.196 178.429 177.300 -0.112 0.000 1.183 310 P CA -0.058 62.963 63.100 -0.131 0.000 0.763 310 P CB 0.392 32.036 31.700 -0.093 0.000 0.807 311 L N 2.888 124.048 121.223 -0.104 0.000 2.054 311 L HA -0.299 4.048 4.340 0.010 0.000 0.220 311 L C 2.284 179.124 176.870 -0.050 0.000 1.081 311 L CA 1.970 56.766 54.840 -0.073 0.000 0.780 311 L CB -1.027 40.988 42.059 -0.073 0.000 0.893 311 L HN 0.560 nan 8.230 nan 0.000 0.438 312 E N 0.114 120.286 120.200 -0.046 0.000 2.396 312 E HA -0.222 4.134 4.350 0.010 0.000 0.200 312 E C 1.036 177.637 176.600 0.001 0.000 1.023 312 E CA 1.152 57.536 56.400 -0.027 0.000 0.857 312 E CB -0.138 29.549 29.700 -0.022 0.000 0.775 312 E HN 0.460 nan 8.360 nan 0.000 0.525 313 K N 0.660 121.062 120.400 0.002 0.000 2.501 313 K HA 0.158 4.485 4.320 0.010 0.000 0.204 313 K C -0.039 176.616 176.600 0.091 0.000 1.067 313 K CA -0.290 56.029 56.287 0.053 0.000 1.060 313 K CB 0.396 32.919 32.500 0.038 0.000 0.873 313 K HN -0.009 nan 8.250 nan 0.000 0.540 314 N N 1.470 120.193 118.700 0.038 0.000 2.420 314 N HA 0.150 4.896 4.740 0.010 0.000 0.249 314 N C 0.795 176.439 175.510 0.223 0.000 1.033 314 N CA 0.161 53.250 53.050 0.064 0.000 0.944 314 N CB 1.518 40.003 38.487 -0.004 0.000 1.113 314 N HN 0.057 nan 8.380 nan 0.000 0.502 315 A N 7.282 130.385 122.820 0.472 0.000 1.859 315 A HA -0.108 4.218 4.320 0.010 0.000 0.218 315 A C -0.526 177.140 177.584 0.136 0.000 1.209 315 A CA 1.445 53.626 52.037 0.240 0.000 0.639 315 A CB -1.420 17.677 19.000 0.161 0.000 0.835 315 A HN 0.650 nan 8.150 nan 0.000 0.450 316 P HA -0.088 nan 4.420 nan 0.000 0.219 316 P C 1.556 178.893 177.300 0.061 0.000 1.146 316 P CA 1.469 64.603 63.100 0.057 0.000 0.808 316 P CB -0.209 31.458 31.700 -0.055 0.000 0.779 317 V N 0.094 120.078 119.914 0.116 0.000 2.379 317 V HA -0.181 3.945 4.120 0.010 0.000 0.245 317 V C 2.801 178.891 176.094 -0.007 0.000 1.044 317 V CA 1.398 63.749 62.300 0.086 0.000 1.036 317 V CB -1.112 30.776 31.823 0.107 0.000 0.664 317 V HN -0.003 nan 8.190 nan 0.000 0.453 318 L N -0.723 120.472 121.223 -0.046 0.000 2.017 318 L HA -0.184 4.162 4.340 0.010 0.000 0.208 318 L C 2.421 179.212 176.870 -0.131 0.000 1.073 318 L CA 1.520 56.255 54.840 -0.174 0.000 0.745 318 L CB -0.587 41.271 42.059 -0.335 0.000 0.894 318 L HN 0.278 nan 8.230 nan 0.000 0.432 319 L N -0.375 120.822 121.223 -0.044 0.000 2.042 319 L HA -0.231 4.115 4.340 0.010 0.000 0.210 319 L C 2.882 179.786 176.870 0.057 0.000 1.076 319 L CA 1.281 56.147 54.840 0.042 0.000 0.749 319 L CB -0.736 41.383 42.059 0.099 0.000 0.893 319 L HN 0.274 nan 8.230 nan 0.000 0.432 320 A N -0.551 122.283 122.820 0.023 0.000 1.898 320 A HA -0.196 4.131 4.320 0.010 0.000 0.216 320 A C 2.243 179.800 177.584 -0.044 0.000 1.181 320 A CA 1.487 53.514 52.037 -0.016 0.000 0.620 320 A CB -0.315 18.657 19.000 -0.048 0.000 0.819 320 A HN 0.276 nan 8.150 nan 0.000 0.442 321 M N -0.464 119.106 119.600 -0.051 0.000 2.254 321 M HA 0.066 4.552 4.480 0.010 0.000 0.265 321 M C 2.024 178.323 176.300 -0.002 0.000 1.066 321 M CA 0.973 56.240 55.300 -0.054 0.000 1.123 321 M CB -1.419 31.128 32.600 -0.089 0.000 1.388 321 M HN 0.357 nan 8.290 nan 0.000 0.425 322 L N -0.678 120.546 121.223 0.002 0.000 2.141 322 L HA -0.088 4.258 4.340 0.010 0.000 0.209 322 L C 2.561 179.516 176.870 0.143 0.000 1.094 322 L CA 1.135 55.999 54.840 0.040 0.000 0.763 322 L CB -1.129 40.995 42.059 0.108 0.000 0.908 322 L HN 0.370 nan 8.230 nan 0.000 0.437 323 G N 0.113 109.027 108.800 0.191 0.000 2.402 323 G HA2 -0.187 3.779 3.960 0.010 0.000 0.216 323 G HA3 -0.187 3.779 3.960 0.010 0.000 0.216 323 G C 1.521 176.582 174.900 0.268 0.000 1.162 323 G CA 0.267 45.532 45.100 0.275 0.000 0.777 323 G HN 0.132 nan 8.290 nan 0.000 0.539 324 I N 0.019 120.686 120.570 0.162 0.000 2.286 324 I HA -0.126 4.050 4.170 0.010 0.000 0.248 324 I C 2.366 178.659 176.117 0.293 0.000 1.115 324 I CA 0.627 62.042 61.300 0.193 0.000 1.392 324 I CB -1.041 36.978 38.000 0.032 0.000 1.065 324 I HN 0.473 nan 8.210 nan 0.000 0.418 325 W N 1.232 122.528 121.300 -0.006 0.000 2.333 325 W HA -0.314 4.353 4.660 0.011 0.000 0.316 325 W C 2.502 179.044 176.519 0.037 0.000 1.215 325 W CA 1.446 58.748 57.345 -0.072 0.000 1.278 325 W CB -0.438 28.869 29.460 -0.255 0.000 1.154 325 W HN 0.088 nan 8.180 nan 0.000 0.486 326 Y N 0.423 120.898 120.300 0.292 0.000 2.263 326 Y HA -0.139 4.417 4.550 0.011 0.000 0.292 326 Y C 2.502 178.507 175.900 0.174 0.000 1.130 326 Y CA 1.434 59.641 58.100 0.180 0.000 1.179 326 Y CB -1.147 37.404 38.460 0.152 0.000 0.998 326 Y HN -0.094 nan 8.280 nan 0.000 0.532 327 I N -0.090 120.695 120.570 0.358 0.000 2.193 327 I HA -0.287 3.889 4.170 0.010 0.000 0.240 327 I C 1.297 177.563 176.117 0.248 0.000 1.084 327 I CA 1.752 63.238 61.300 0.311 0.000 1.365 327 I CB -0.319 37.934 38.000 0.421 0.000 1.064 327 I HN 0.196 nan 8.210 nan 0.000 0.410 328 N N -1.188 117.677 118.700 0.275 0.000 2.392 328 N HA 0.008 4.754 4.740 0.010 0.000 0.177 328 N C 1.465 177.039 175.510 0.107 0.000 1.066 328 N CA 0.343 53.554 53.050 0.268 0.000 0.895 328 N CB 0.291 39.037 38.487 0.431 0.000 0.988 328 N HN 0.279 nan 8.380 nan 0.000 0.457 329 C N -1.132 118.092 119.300 -0.127 0.000 2.406 329 C HA 0.279 4.745 4.460 0.010 0.000 0.343 329 C C 1.623 176.163 174.990 -0.750 0.000 1.397 329 C CA -0.133 58.509 59.018 -0.627 0.000 2.069 329 C CB -0.685 26.327 27.740 -1.213 0.000 2.374 329 C HN 0.364 nan 8.230 nan 0.000 0.545 330 F N 1.019 120.713 119.950 -0.427 0.000 2.743 330 F HA 0.261 4.795 4.527 0.010 0.000 0.297 330 F C 1.978 177.774 175.800 -0.006 0.000 1.131 330 F CA 1.134 59.042 58.000 -0.153 0.000 1.426 330 F CB -0.244 38.732 39.000 -0.039 0.000 1.116 330 F HN 0.376 nan 8.300 nan 0.000 0.583 331 G N 0.246 109.138 108.800 0.154 0.000 2.160 331 G HA2 -0.309 3.657 3.960 0.010 0.000 0.251 331 G HA3 -0.309 3.657 3.960 0.010 0.000 0.251 331 G C -0.014 174.972 174.900 0.144 0.000 1.008 331 G CA -0.069 45.111 45.100 0.133 0.000 0.724 331 G HN 0.297 nan 8.290 nan 0.000 0.514 332 C N 0.684 120.096 119.300 0.186 0.000 2.627 332 C HA 0.304 4.770 4.460 0.010 0.000 0.404 332 C C 1.864 176.933 174.990 0.131 0.000 1.340 332 C CA -0.057 59.050 59.018 0.148 0.000 1.758 332 C CB 0.279 28.108 27.740 0.148 0.000 2.501 332 C HN 0.629 nan 8.230 nan 0.000 0.588 333 E N 0.741 120.998 120.200 0.095 0.000 2.152 333 E HA -0.080 4.276 4.350 0.010 0.000 0.192 333 E C 1.209 177.869 176.600 0.100 0.000 0.983 333 E CA 1.032 57.476 56.400 0.074 0.000 0.818 333 E CB 0.273 29.993 29.700 0.034 0.000 0.758 333 E HN 0.898 nan 8.360 nan 0.000 0.467 334 T N -1.910 112.727 114.554 0.138 0.000 2.927 334 T HA 0.464 4.820 4.350 0.010 0.000 0.286 334 T C -0.713 174.107 174.700 0.200 0.000 1.040 334 T CA -0.989 61.241 62.100 0.216 0.000 1.010 334 T CB 2.214 71.303 68.868 0.368 0.000 1.177 334 T HN -0.150 nan 8.240 nan 0.000 0.546 335 Q N 0.412 120.323 119.800 0.186 0.000 2.269 335 Q HA 0.655 5.001 4.340 0.010 0.000 0.263 335 Q C -1.240 174.653 176.000 -0.178 0.000 0.983 335 Q CA -0.464 55.361 55.803 0.037 0.000 0.777 335 Q CB 1.517 30.284 28.738 0.049 0.000 1.273 335 Q HN 1.138 nan 8.270 nan 0.000 0.440 336 A N 3.031 125.634 122.820 -0.361 0.000 2.310 336 A HA 0.751 5.077 4.320 0.010 0.000 0.299 336 A C -0.867 176.461 177.584 -0.427 0.000 1.147 336 A CA -0.513 51.057 52.037 -0.779 0.000 0.818 336 A CB 1.084 19.513 19.000 -0.952 0.000 1.096 336 A HN 0.562 nan 8.150 nan 0.000 0.495 337 V N 3.733 123.412 119.914 -0.392 0.000 2.376 337 V HA 0.325 4.451 4.120 0.010 0.000 0.287 337 V C -0.524 175.531 176.094 -0.065 0.000 1.015 337 V CA -0.031 62.191 62.300 -0.131 0.000 0.834 337 V CB 0.892 32.680 31.823 -0.057 0.000 1.001 337 V HN 0.717 nan 8.190 nan 0.000 0.428 338 L N 7.405 128.604 121.223 -0.040 0.000 2.445 338 L HA 0.415 4.761 4.340 0.010 0.000 0.252 338 L C -2.533 174.492 176.870 0.258 0.000 1.105 338 L CA -1.552 53.297 54.840 0.015 0.000 0.943 338 L CB 1.574 43.459 42.059 -0.289 0.000 1.277 338 L HN 0.399 nan 8.230 nan 0.000 0.465 339 P HA 0.032 nan 4.420 nan 0.000 0.276 339 P C -0.844 176.686 177.300 0.383 0.000 1.243 339 P CA -0.037 63.279 63.100 0.360 0.000 0.768 339 P CB 0.388 32.238 31.700 0.251 0.000 0.856 340 Y N 2.577 123.009 120.300 0.219 0.000 2.767 340 Y HA 0.278 4.834 4.550 0.011 0.000 0.354 340 Y C 0.550 176.532 175.900 0.136 0.000 1.292 340 Y CA 0.161 58.374 58.100 0.188 0.000 1.749 340 Y CB -0.186 38.414 38.460 0.233 0.000 1.841 340 Y HN 0.314 nan 8.280 nan 0.000 0.454 341 D N 0.736 121.260 120.400 0.207 0.000 2.804 341 D HA 0.014 4.660 4.640 0.010 0.000 0.209 341 D C 0.336 176.726 176.300 0.150 0.000 1.314 341 D CA -0.171 53.942 54.000 0.189 0.000 0.894 341 D CB 1.611 42.554 40.800 0.238 0.000 1.615 341 D HN 0.214 nan 8.370 nan 0.000 0.571 342 Q N 2.562 122.399 119.800 0.063 0.000 2.170 342 Q HA -0.106 4.240 4.340 0.010 0.000 0.203 342 Q C 1.143 177.230 176.000 0.143 0.000 0.976 342 Q CA 1.662 57.472 55.803 0.013 0.000 0.858 342 Q CB -0.162 28.481 28.738 -0.158 0.000 0.907 342 Q HN 0.675 nan 8.270 nan 0.000 0.433 343 Y N -0.730 119.685 120.300 0.190 0.000 2.333 343 Y HA -0.087 4.469 4.550 0.010 0.000 0.290 343 Y C 1.015 177.041 175.900 0.210 0.000 1.144 343 Y CA 0.308 58.540 58.100 0.220 0.000 1.228 343 Y CB 0.274 38.834 38.460 0.167 0.000 0.985 343 Y HN 0.045 nan 8.280 nan 0.000 0.542 344 L N 0.744 122.159 121.223 0.321 0.000 2.737 344 L HA 0.012 4.358 4.340 0.010 0.000 0.236 344 L C 1.414 178.421 176.870 0.228 0.000 1.219 344 L CA -0.025 54.944 54.840 0.216 0.000 1.021 344 L CB -0.656 41.479 42.059 0.126 0.000 1.291 344 L HN 0.454 nan 8.230 nan 0.000 0.470 345 H N -1.902 117.263 119.070 0.158 0.000 2.543 345 H HA -0.025 4.537 4.556 0.010 0.000 0.286 345 H C 1.611 177.015 175.328 0.128 0.000 1.037 345 H CA 0.593 56.716 56.048 0.126 0.000 1.250 345 H CB 0.047 29.856 29.762 0.078 0.000 1.373 345 H HN 0.060 nan 8.280 nan 0.000 0.580 346 R N -0.533 119.824 120.500 -0.238 0.000 2.509 346 R HA 0.110 4.456 4.340 0.010 0.000 0.300 346 R C 0.727 177.046 176.300 0.031 0.000 0.985 346 R CA -0.252 55.759 56.100 -0.148 0.000 1.092 346 R CB -0.764 29.350 30.300 -0.310 0.000 1.237 346 R HN 0.346 nan 8.270 nan 0.000 0.546 347 F N 1.822 121.769 119.950 -0.005 0.000 2.113 347 F HA -0.109 4.424 4.527 0.010 0.000 0.297 347 F C 2.109 178.022 175.800 0.188 0.000 1.103 347 F CA 1.644 59.706 58.000 0.104 0.000 1.248 347 F CB -0.106 38.996 39.000 0.170 0.000 0.999 347 F HN 0.091 nan 8.300 nan 0.000 0.475 348 A N 0.253 123.196 122.820 0.205 0.000 1.902 348 A HA -0.073 4.253 4.320 0.010 0.000 0.217 348 A C 2.394 179.980 177.584 0.003 0.000 1.181 348 A CA 1.818 53.899 52.037 0.073 0.000 0.623 348 A CB -1.570 17.480 19.000 0.085 0.000 0.818 348 A HN 0.481 nan 8.150 nan 0.000 0.443 349 A N -1.567 121.261 122.820 0.013 0.000 1.933 349 A HA -0.126 4.200 4.320 0.010 0.000 0.218 349 A C 2.129 179.653 177.584 -0.101 0.000 1.175 349 A CA 1.680 53.700 52.037 -0.029 0.000 0.628 349 A CB -0.797 18.192 19.000 -0.020 0.000 0.814 349 A HN 0.750 nan 8.150 nan 0.000 0.444 350 Y N -0.932 119.201 120.300 -0.278 0.000 2.181 350 Y HA -0.177 4.379 4.550 0.010 0.000 0.288 350 Y C 1.800 177.358 175.900 -0.570 0.000 1.146 350 Y CA 1.919 59.742 58.100 -0.462 0.000 1.164 350 Y CB -0.345 37.744 38.460 -0.619 0.000 0.982 350 Y HN 0.285 nan 8.280 nan 0.000 0.515 351 F N -0.029 119.723 119.950 -0.330 0.000 2.615 351 F HA -0.055 4.478 4.527 0.010 0.000 0.297 351 F C 2.547 178.162 175.800 -0.309 0.000 1.124 351 F CA 0.885 58.646 58.000 -0.399 0.000 1.451 351 F CB -0.231 38.495 39.000 -0.457 0.000 1.103 351 F HN 0.114 nan 8.300 nan 0.000 0.569 352 Q N 0.727 120.465 119.800 -0.103 0.000 2.096 352 Q HA -0.299 4.048 4.340 0.010 0.000 0.204 352 Q C 2.241 178.161 176.000 -0.134 0.000 0.982 352 Q CA 2.044 57.803 55.803 -0.074 0.000 0.850 352 Q CB -0.129 28.581 28.738 -0.046 0.000 0.901 352 Q HN 0.542 nan 8.270 nan 0.000 0.422 353 Q N -0.856 118.795 119.800 -0.248 0.000 1.994 353 Q HA -0.098 4.249 4.340 0.010 0.000 0.198 353 Q C 2.037 177.836 176.000 -0.334 0.000 0.976 353 Q CA 1.479 57.109 55.803 -0.289 0.000 0.828 353 Q CB -0.497 28.017 28.738 -0.373 0.000 0.894 353 Q HN 0.469 nan 8.270 nan 0.000 0.432 354 G N 1.084 109.565 108.800 -0.532 0.000 2.513 354 G HA2 -0.353 3.613 3.960 0.010 0.000 0.219 354 G HA3 -0.353 3.613 3.960 0.010 0.000 0.219 354 G C 1.268 176.070 174.900 -0.163 0.000 1.160 354 G CA 1.256 46.070 45.100 -0.477 0.000 0.767 354 G HN 0.482 nan 8.290 nan 0.000 0.571 355 D N 0.043 120.418 120.400 -0.041 0.000 2.110 355 D HA 0.012 4.659 4.640 0.010 0.000 0.202 355 D C 2.785 179.096 176.300 0.020 0.000 0.975 355 D CA 0.690 54.711 54.000 0.035 0.000 0.839 355 D CB -0.175 40.653 40.800 0.046 0.000 0.996 355 D HN 0.314 nan 8.370 nan 0.000 0.464 356 M N 0.342 119.933 119.600 -0.015 0.000 2.132 356 M HA -0.096 4.391 4.480 0.010 0.000 0.263 356 M C 2.222 178.508 176.300 -0.024 0.000 1.065 356 M CA 1.131 56.424 55.300 -0.011 0.000 1.122 356 M CB -0.218 32.369 32.600 -0.023 0.000 1.365 356 M HN 0.009 nan 8.290 nan 0.000 0.411 357 E N -0.141 120.023 120.200 -0.061 0.000 2.204 357 E HA -0.118 4.238 4.350 0.010 0.000 0.194 357 E C 1.822 178.403 176.600 -0.033 0.000 0.989 357 E CA 1.045 57.410 56.400 -0.058 0.000 0.824 357 E CB 0.263 29.902 29.700 -0.103 0.000 0.756 357 E HN 0.382 nan 8.360 nan 0.000 0.477 358 S N 0.407 116.092 115.700 -0.025 0.000 2.348 358 S HA -0.008 4.468 4.470 0.010 0.000 0.219 358 S C 1.295 175.903 174.600 0.013 0.000 1.033 358 S CA 0.900 59.096 58.200 -0.007 0.000 0.974 358 S CB -0.084 63.131 63.200 0.025 0.000 0.868 358 S HN 0.335 nan 8.310 nan 0.000 0.459 359 N N 0.521 119.260 118.700 0.066 0.000 2.214 359 N HA 0.170 4.917 4.740 0.010 0.000 0.214 359 N C 0.374 175.910 175.510 0.043 0.000 1.132 359 N CA -0.248 52.877 53.050 0.124 0.000 0.856 359 N CB 0.636 39.314 38.487 0.318 0.000 1.020 359 N HN 0.239 nan 8.380 nan 0.000 0.509 360 G N 1.347 110.160 108.800 0.023 0.000 3.209 360 G HA2 0.135 4.101 3.960 0.010 0.000 0.274 360 G HA3 0.135 4.101 3.960 0.010 0.000 0.274 360 G C -0.068 174.854 174.900 0.036 0.000 0.850 360 G CA -0.029 45.071 45.100 0.000 0.000 1.907 360 G HN -0.003 nan 8.290 nan 0.000 0.591 361 K N 0.565 120.986 120.400 0.035 0.000 2.480 361 K HA 0.337 4.663 4.320 0.010 0.000 0.258 361 K C -0.591 176.083 176.600 0.124 0.000 0.990 361 K CA -0.986 55.366 56.287 0.107 0.000 0.857 361 K CB 1.960 34.506 32.500 0.077 0.000 1.384 361 K HN 0.445 nan 8.250 nan 0.000 0.446 362 Y N -1.463 118.803 120.300 -0.056 0.000 2.728 362 Y HA 0.439 4.996 4.550 0.011 0.000 0.256 362 Y C -0.342 175.514 175.900 -0.073 0.000 1.112 362 Y CA -0.606 57.432 58.100 -0.103 0.000 1.240 362 Y CB 0.847 39.248 38.460 -0.098 0.000 1.337 362 Y HN 0.153 nan 8.280 nan 0.000 0.559 363 I N 3.088 123.427 120.570 -0.385 0.000 2.406 363 I HA 0.270 4.447 4.170 0.010 0.000 0.290 363 I C 0.471 176.516 176.117 -0.120 0.000 0.999 363 I CA -0.739 60.351 61.300 -0.349 0.000 1.124 363 I CB 1.714 39.455 38.000 -0.431 0.000 1.289 363 I HN 0.332 nan 8.210 nan 0.000 0.441 364 T N 2.441 116.955 114.554 -0.067 0.000 2.816 364 T HA 0.284 4.640 4.350 0.010 0.000 0.282 364 T C 1.013 175.724 174.700 0.019 0.000 0.993 364 T CA -0.516 61.590 62.100 0.009 0.000 0.994 364 T CB 1.187 70.075 68.868 0.034 0.000 1.025 364 T HN 0.540 nan 8.240 nan 0.000 0.529 365 K N 0.364 120.794 120.400 0.050 0.000 2.442 365 K HA -0.041 4.285 4.320 0.010 0.000 0.198 365 K C 2.124 178.750 176.600 0.042 0.000 1.042 365 K CA 1.093 57.416 56.287 0.060 0.000 0.958 365 K CB -0.139 32.408 32.500 0.078 0.000 0.766 365 K HN 0.741 nan 8.250 nan 0.000 0.474 366 S N -1.205 114.512 115.700 0.028 0.000 2.556 366 S HA 0.164 4.640 4.470 0.010 0.000 0.216 366 S C 1.369 175.971 174.600 0.003 0.000 0.970 366 S CA 0.244 58.456 58.200 0.019 0.000 0.912 366 S CB 0.562 63.774 63.200 0.021 0.000 0.790 366 S HN 0.394 nan 8.310 nan 0.000 0.504 367 G N 0.851 109.644 108.800 -0.011 0.000 2.217 367 G HA2 -0.147 3.819 3.960 0.010 0.000 0.246 367 G HA3 -0.147 3.819 3.960 0.010 0.000 0.246 367 G C 0.322 175.189 174.900 -0.055 0.000 0.990 367 G CA -0.114 44.963 45.100 -0.038 0.000 0.627 367 G HN 1.311 nan 8.290 nan 0.000 0.522 368 A N 0.342 123.141 122.820 -0.036 0.000 2.425 368 A HA 0.668 4.994 4.320 0.010 0.000 0.249 368 A C 0.758 178.301 177.584 -0.069 0.000 1.084 368 A CA 0.500 52.516 52.037 -0.035 0.000 0.781 368 A CB 0.303 19.300 19.000 -0.005 0.000 1.019 368 A HN 0.701 nan 8.150 nan 0.000 0.490 369 R N 1.589 122.050 120.500 -0.064 0.000 2.390 369 R HA 0.387 4.733 4.340 0.010 0.000 0.291 369 R C 0.062 176.320 176.300 -0.070 0.000 1.070 369 R CA -0.319 55.736 56.100 -0.076 0.000 1.014 369 R CB 0.490 30.793 30.300 0.004 0.000 1.007 369 R HN 0.757 nan 8.270 nan 0.000 0.466 370 V N 1.416 121.253 119.914 -0.129 0.000 2.843 370 V HA 0.121 4.247 4.120 0.010 0.000 0.305 370 V C 0.045 175.988 176.094 -0.252 0.000 1.065 370 V CA -0.251 61.868 62.300 -0.302 0.000 1.116 370 V CB 1.276 32.726 31.823 -0.621 0.000 0.968 370 V HN 0.961 nan 8.190 nan 0.000 0.487 371 D N 1.172 121.433 120.400 -0.233 0.000 2.696 371 D HA 0.269 4.915 4.640 0.010 0.000 0.269 371 D C -0.075 176.224 176.300 -0.003 0.000 1.319 371 D CA 0.026 53.987 54.000 -0.064 0.000 0.826 371 D CB -0.536 40.288 40.800 0.041 0.000 1.086 371 D HN 1.054 nan 8.370 nan 0.000 0.481 372 H N -3.752 115.302 119.070 -0.026 0.000 2.981 372 H HA 0.512 5.075 4.556 0.010 0.000 0.327 372 H C -0.737 174.516 175.328 -0.125 0.000 1.342 372 H CA -1.057 54.971 56.048 -0.034 0.000 1.123 372 H CB 0.407 30.146 29.762 -0.039 0.000 1.851 372 H HN -0.285 nan 8.280 nan 0.000 0.531 373 Q N 0.668 120.486 119.800 0.030 0.000 2.394 373 Q HA 0.333 4.679 4.340 0.010 0.000 0.248 373 Q C 0.257 175.978 176.000 -0.465 0.000 0.992 373 Q CA 0.660 56.377 55.803 -0.144 0.000 0.888 373 Q CB 1.550 30.265 28.738 -0.039 0.000 1.257 373 Q HN 0.983 nan 8.270 nan 0.000 0.462 374 T N -2.966 111.165 114.554 -0.705 0.000 2.586 374 T HA 0.556 4.912 4.350 0.010 0.000 0.224 374 T C 0.516 174.569 174.700 -1.079 0.000 0.878 374 T CA -0.303 60.905 62.100 -1.486 0.000 1.153 374 T CB -0.322 68.035 68.868 -0.851 0.000 1.777 374 T HN 0.603 nan 8.240 nan 0.000 0.522 375 G N 3.282 111.696 108.800 -0.644 0.000 2.257 375 G HA2 0.414 4.381 3.960 0.010 0.000 0.235 375 G HA3 0.414 4.381 3.960 0.010 0.000 0.235 375 G C -2.160 172.733 174.900 -0.012 0.000 1.225 375 G CA -0.523 44.527 45.100 -0.082 0.000 0.878 375 G HN 0.704 nan 8.290 nan 0.000 0.505 376 P HA 0.401 nan 4.420 nan 0.000 0.281 376 P C -0.206 177.144 177.300 0.084 0.000 1.281 376 P CA -0.798 62.364 63.100 0.103 0.000 0.811 376 P CB 1.525 33.324 31.700 0.165 0.000 1.154 377 I N 0.554 121.179 120.570 0.091 0.000 2.352 377 I HA 0.155 4.331 4.170 0.010 0.000 0.290 377 I C 0.162 176.396 176.117 0.194 0.000 1.036 377 I CA -0.644 60.713 61.300 0.095 0.000 1.336 377 I CB 1.031 39.060 38.000 0.049 0.000 1.407 377 I HN -0.036 nan 8.210 nan 0.000 0.497 378 V N 7.433 127.439 119.914 0.153 0.000 2.427 378 V HA 0.489 4.615 4.120 0.010 0.000 0.286 378 V C -0.323 175.902 176.094 0.220 0.000 1.034 378 V CA -0.309 62.073 62.300 0.136 0.000 0.893 378 V CB 1.230 33.065 31.823 0.021 0.000 0.982 378 V HN 0.816 nan 8.190 nan 0.000 0.452 379 W N 2.761 124.016 121.300 -0.076 0.000 2.940 379 W HA 0.867 5.534 4.660 0.012 0.000 0.394 379 W C -0.183 176.274 176.519 -0.103 0.000 1.155 379 W CA -0.674 56.610 57.345 -0.101 0.000 1.165 379 W CB 1.177 30.550 29.460 -0.145 0.000 1.492 379 W HN 1.081 nan 8.180 nan 0.000 0.593 380 G N 0.548 109.281 108.800 -0.111 0.000 2.347 380 G HA2 0.335 4.301 3.960 0.010 0.000 0.321 380 G HA3 0.335 4.301 3.960 0.010 0.000 0.321 380 G C -1.964 172.951 174.900 0.026 0.000 1.412 380 G CA -0.905 44.018 45.100 -0.294 0.000 0.990 380 G HN 0.557 nan 8.290 nan 0.000 0.637 381 E N -0.252 120.054 120.200 0.175 0.000 2.383 381 E HA 0.522 4.879 4.350 0.010 0.000 0.275 381 E C -2.709 174.028 176.600 0.228 0.000 0.918 381 E CA -1.531 55.025 56.400 0.261 0.000 0.764 381 E CB 2.698 32.639 29.700 0.401 0.000 1.252 381 E HN 0.311 nan 8.360 nan 0.000 0.449 382 P HA 0.111 nan 4.420 nan 0.000 0.266 382 P C 0.124 177.379 177.300 -0.075 0.000 1.215 382 P CA 0.030 63.176 63.100 0.077 0.000 0.763 382 P CB 0.236 31.997 31.700 0.102 0.000 0.806 383 G N 2.135 110.748 108.800 -0.312 0.000 2.606 383 G HA2 0.256 4.222 3.960 0.010 0.000 0.252 383 G HA3 0.256 4.222 3.960 0.010 0.000 0.252 383 G C 1.105 175.655 174.900 -0.584 0.000 1.206 383 G CA -0.200 44.463 45.100 -0.728 0.000 0.861 383 G HN 0.494 nan 8.290 nan 0.000 0.561 384 T N -1.599 112.689 114.554 -0.443 0.000 3.067 384 T HA -0.076 4.280 4.350 0.010 0.000 0.261 384 T C 1.780 176.299 174.700 -0.301 0.000 1.110 384 T CA 0.757 62.623 62.100 -0.389 0.000 1.113 384 T CB -0.203 68.611 68.868 -0.090 0.000 0.917 384 T HN 0.528 nan 8.240 nan 0.000 0.499 385 N N 2.083 120.643 118.700 -0.234 0.000 2.111 385 N HA -0.182 4.564 4.740 0.010 0.000 0.197 385 N C 2.114 177.463 175.510 -0.269 0.000 1.011 385 N CA 1.825 54.767 53.050 -0.179 0.000 0.880 385 N CB -0.726 37.699 38.487 -0.103 0.000 1.031 385 N HN 0.656 nan 8.380 nan 0.000 0.444 386 G N 1.093 109.587 108.800 -0.509 0.000 2.422 386 G HA2 -0.262 3.705 3.960 0.010 0.000 0.218 386 G HA3 -0.262 3.705 3.960 0.010 0.000 0.218 386 G C 1.430 175.564 174.900 -1.278 0.000 1.146 386 G CA 0.517 44.966 45.100 -1.086 0.000 0.769 386 G HN 0.427 nan 8.290 nan 0.000 0.547 387 Q N -0.371 118.593 119.800 -1.394 0.000 2.248 387 Q HA -0.114 4.232 4.340 0.010 0.000 0.208 387 Q C 1.518 177.236 176.000 -0.471 0.000 0.984 387 Q CA 1.139 56.359 55.803 -0.971 0.000 0.875 387 Q CB -0.147 28.238 28.738 -0.587 0.000 0.910 387 Q HN 0.678 nan 8.270 nan 0.000 0.433 388 H N -1.951 116.924 119.070 -0.325 0.000 2.519 388 H HA 0.424 4.986 4.556 0.010 0.000 0.289 388 H C 0.477 175.737 175.328 -0.114 0.000 1.040 388 H CA 0.215 56.168 56.048 -0.158 0.000 1.165 388 H CB 0.662 30.348 29.762 -0.127 0.000 1.462 388 H HN 0.238 nan 8.280 nan 0.000 0.555 389 A N 0.763 123.538 122.820 -0.074 0.000 2.043 389 A HA 0.158 4.484 4.320 0.010 0.000 0.183 389 A C 0.825 178.468 177.584 0.098 0.000 1.568 389 A CA -0.258 51.787 52.037 0.013 0.000 1.796 389 A CB -0.817 18.208 19.000 0.040 0.000 1.908 389 A HN 0.143 nan 8.150 nan 0.000 0.851 390 F N -0.974 119.141 119.950 0.276 0.000 2.699 390 F HA 0.157 4.690 4.527 0.010 0.000 0.298 390 F C 1.614 177.674 175.800 0.435 0.000 1.154 390 F CA 0.467 58.663 58.000 0.326 0.000 1.457 390 F CB -0.691 38.540 39.000 0.385 0.000 1.106 390 F HN 0.281 nan 8.300 nan 0.000 0.585 391 Y N 1.530 121.814 120.300 -0.028 0.000 2.333 391 Y HA -0.212 4.344 4.550 0.010 0.000 0.290 391 Y C 2.659 178.746 175.900 0.311 0.000 1.144 391 Y CA 1.313 59.513 58.100 0.167 0.000 1.228 391 Y CB -1.087 37.439 38.460 0.110 0.000 0.985 391 Y HN 0.276 nan 8.280 nan 0.000 0.542 392 Q N 0.627 120.651 119.800 0.373 0.000 2.077 392 Q HA -0.226 4.120 4.340 0.010 0.000 0.206 392 Q C 2.200 178.352 176.000 0.253 0.000 0.989 392 Q CA 2.062 58.031 55.803 0.277 0.000 0.853 392 Q CB -0.822 28.023 28.738 0.178 0.000 0.907 392 Q HN 0.620 nan 8.270 nan 0.000 0.418 393 L N -0.720 120.652 121.223 0.248 0.000 2.156 393 L HA -0.000 4.346 4.340 0.010 0.000 0.208 393 L C 2.101 179.079 176.870 0.179 0.000 1.095 393 L CA 0.852 55.804 54.840 0.187 0.000 0.770 393 L CB -0.108 42.055 42.059 0.174 0.000 0.914 393 L HN 0.341 nan 8.230 nan 0.000 0.439 394 I N -0.939 119.759 120.570 0.214 0.000 2.315 394 I HA -0.302 3.874 4.170 0.010 0.000 0.248 394 I C 2.097 178.226 176.117 0.021 0.000 1.117 394 I CA 1.268 62.623 61.300 0.092 0.000 1.404 394 I CB -0.439 37.552 38.000 -0.014 0.000 1.071 394 I HN 0.341 nan 8.210 nan 0.000 0.419 395 H N 0.225 119.385 119.070 0.149 0.000 2.343 395 H HA 0.021 4.583 4.556 0.010 0.000 0.303 395 H C 1.215 176.592 175.328 0.083 0.000 1.068 395 H CA 1.024 57.186 56.048 0.191 0.000 1.359 395 H CB 0.286 30.262 29.762 0.357 0.000 1.402 395 H HN 0.281 nan 8.280 nan 0.000 0.515 396 Q N 0.090 119.972 119.800 0.137 0.000 2.141 396 Q HA 0.230 4.576 4.340 0.010 0.000 0.248 396 Q C 0.380 176.382 176.000 0.003 0.000 0.834 396 Q CA -0.276 55.510 55.803 -0.028 0.000 1.096 396 Q CB 1.980 30.605 28.738 -0.188 0.000 1.189 396 Q HN 0.322 nan 8.270 nan 0.000 0.471 397 G N 0.476 109.302 108.800 0.044 0.000 2.509 397 G HA2 0.185 4.152 3.960 0.010 0.000 0.269 397 G HA3 0.185 4.152 3.960 0.010 0.000 0.269 397 G C 0.699 175.613 174.900 0.023 0.000 1.416 397 G CA 0.080 45.203 45.100 0.038 0.000 1.052 397 G HN 0.198 nan 8.290 nan 0.000 0.542 398 T N -2.727 111.840 114.554 0.023 0.000 3.132 398 T HA 0.390 4.747 4.350 0.010 0.000 0.274 398 T C 0.280 174.996 174.700 0.026 0.000 1.011 398 T CA -0.201 61.911 62.100 0.019 0.000 0.899 398 T CB 0.243 69.119 68.868 0.013 0.000 1.089 398 T HN 0.180 nan 8.240 nan 0.000 0.543 399 K N 1.516 121.934 120.400 0.031 0.000 2.207 399 K HA 0.585 4.911 4.320 0.010 0.000 0.255 399 K C -0.759 175.860 176.600 0.031 0.000 0.941 399 K CA -0.645 55.663 56.287 0.035 0.000 0.825 399 K CB 1.986 34.507 32.500 0.035 0.000 1.119 399 K HN 0.211 nan 8.250 nan 0.000 0.430 400 M N 4.631 124.245 119.600 0.024 0.000 2.108 400 M HA 0.390 4.877 4.480 0.010 0.000 0.354 400 M C -1.244 175.041 176.300 -0.025 0.000 1.229 400 M CA -0.207 55.079 55.300 -0.023 0.000 1.081 400 M CB 0.257 32.830 32.600 -0.044 0.000 1.606 400 M HN 0.561 nan 8.290 nan 0.000 0.467 401 I N 7.956 128.500 120.570 -0.043 0.000 2.495 401 I HA 0.365 4.541 4.170 0.010 0.000 0.277 401 I C -2.282 173.774 176.117 -0.102 0.000 1.045 401 I CA -1.941 59.357 61.300 -0.003 0.000 1.135 401 I CB 1.485 39.560 38.000 0.124 0.000 1.241 401 I HN 0.478 nan 8.210 nan 0.000 0.469 402 P HA 0.087 nan 4.420 nan 0.000 0.267 402 P C -0.934 176.311 177.300 -0.091 0.000 1.205 402 P CA -0.068 62.881 63.100 -0.252 0.000 0.765 402 P CB 0.441 31.957 31.700 -0.306 0.000 0.828 403 C N 2.836 122.123 119.300 -0.023 0.000 2.455 403 C HA 0.402 4.868 4.460 0.010 0.000 0.320 403 C C -0.252 174.837 174.990 0.164 0.000 1.226 403 C CA -0.327 58.698 59.018 0.012 0.000 1.569 403 C CB 1.326 29.105 27.740 0.065 0.000 2.200 403 C HN 0.485 nan 8.230 nan 0.000 0.491 404 D N 1.672 122.136 120.400 0.106 0.000 2.392 404 D HA 0.496 5.143 4.640 0.010 0.000 0.228 404 D C -0.815 175.634 176.300 0.248 0.000 1.074 404 D CA 0.033 54.183 54.000 0.250 0.000 0.838 404 D CB 0.525 41.484 40.800 0.265 0.000 1.067 404 D HN 0.260 nan 8.370 nan 0.000 0.511 405 F N 2.508 122.567 119.950 0.181 0.000 2.410 405 F HA 0.439 4.972 4.527 0.011 0.000 0.349 405 F C -0.086 176.021 175.800 0.512 0.000 1.117 405 F CA -0.682 57.468 58.000 0.251 0.000 1.104 405 F CB 0.748 39.634 39.000 -0.190 0.000 1.122 405 F HN 0.068 nan 8.300 nan 0.000 0.483 406 L N 5.196 126.834 121.223 0.691 0.000 2.354 406 L HA 0.731 5.078 4.340 0.010 0.000 0.269 406 L C -0.746 176.273 176.870 0.248 0.000 1.005 406 L CA -0.517 54.642 54.840 0.531 0.000 0.819 406 L CB 2.347 44.709 42.059 0.504 0.000 1.311 406 L HN 0.573 nan 8.230 nan 0.000 0.423 407 I N 2.322 122.697 120.570 -0.324 0.000 2.800 407 I HA 0.457 4.633 4.170 0.010 0.000 0.294 407 I C -2.879 172.538 176.117 -1.168 0.000 1.538 407 I CA -1.434 59.488 61.300 -0.631 0.000 1.010 407 I CB 3.461 40.875 38.000 -0.977 0.000 1.381 407 I HN 0.413 nan 8.210 nan 0.000 0.462 408 P HA 0.222 nan 4.420 nan 0.000 0.292 408 P C 0.251 177.449 177.300 -0.169 0.000 1.283 408 P CA -0.306 62.468 63.100 -0.543 0.000 0.835 408 P CB 2.446 34.138 31.700 -0.014 0.000 1.017 409 V N 2.439 122.273 119.914 -0.133 0.000 2.307 409 V HA -0.167 3.960 4.120 0.010 0.000 0.245 409 V C 1.276 177.444 176.094 0.124 0.000 1.045 409 V CA 1.809 64.106 62.300 -0.006 0.000 1.024 409 V CB -0.829 30.973 31.823 -0.035 0.000 0.651 409 V HN 0.590 nan 8.190 nan 0.000 0.449 410 Q N -0.112 119.700 119.800 0.021 0.000 2.271 410 Q HA 0.403 4.750 4.340 0.010 0.000 0.258 410 Q C -0.118 175.756 176.000 -0.211 0.000 0.936 410 Q CA -0.110 55.651 55.803 -0.069 0.000 0.909 410 Q CB 1.852 30.574 28.738 -0.027 0.000 1.253 410 Q HN 0.352 nan 8.270 nan 0.000 0.440 411 T N 0.631 114.911 114.554 -0.456 0.000 2.918 411 T HA 0.076 4.432 4.350 0.010 0.000 0.283 411 T C 0.852 175.424 174.700 -0.212 0.000 1.001 411 T CA -0.410 61.421 62.100 -0.447 0.000 1.041 411 T CB 0.926 69.393 68.868 -0.669 0.000 1.028 411 T HN 0.504 nan 8.240 nan 0.000 0.511 412 Q N 1.056 120.768 119.800 -0.147 0.000 2.451 412 Q HA 0.044 4.390 4.340 0.010 0.000 0.206 412 Q C -0.154 175.474 176.000 -0.621 0.000 0.947 412 Q CA 0.833 56.459 55.803 -0.294 0.000 0.937 412 Q CB 0.156 28.780 28.738 -0.189 0.000 1.025 412 Q HN 0.622 nan 8.270 nan 0.000 0.511 413 H N 0.527 119.572 119.070 -0.042 0.000 2.488 413 H HA 0.185 4.747 4.556 0.010 0.000 0.237 413 H C -2.133 173.148 175.328 -0.078 0.000 1.395 413 H CA -1.609 54.405 56.048 -0.058 0.000 1.491 413 H CB 1.135 30.858 29.762 -0.065 0.000 1.567 413 H HN 0.017 nan 8.280 nan 0.000 0.508 414 P HA 0.051 nan 4.420 nan 0.000 0.228 414 P C 0.745 178.056 177.300 0.017 0.000 1.748 414 P CA -0.128 62.970 63.100 -0.004 0.000 0.909 414 P CB -0.757 30.928 31.700 -0.026 0.000 1.882 415 I N -3.218 117.357 120.570 0.008 0.000 2.938 415 I HA 0.208 4.384 4.170 0.010 0.000 0.285 415 I C 0.780 176.916 176.117 0.032 0.000 1.182 415 I CA -0.596 60.694 61.300 -0.017 0.000 1.388 415 I CB 0.089 38.020 38.000 -0.115 0.000 1.390 415 I HN -0.055 nan 8.210 nan 0.000 0.600 416 R N 2.308 122.831 120.500 0.039 0.000 3.525 416 R HA -0.202 4.145 4.340 0.010 0.000 0.276 416 R C 0.064 176.409 176.300 0.074 0.000 1.116 416 R CA 1.042 57.190 56.100 0.080 0.000 0.745 416 R CB -1.956 28.449 30.300 0.174 0.000 1.185 416 R HN 0.942 nan 8.270 nan 0.000 0.454 417 K N -1.601 118.828 120.400 0.049 0.000 3.069 417 K HA -0.286 4.040 4.320 0.010 0.000 0.267 417 K C 0.810 177.442 176.600 0.055 0.000 1.082 417 K CA 1.083 57.394 56.287 0.040 0.000 0.782 417 K CB -1.623 30.896 32.500 0.032 0.000 1.230 417 K HN 0.870 nan 8.250 nan 0.000 0.488 418 G N -0.260 108.586 108.800 0.076 0.000 2.157 418 G HA2 -0.348 3.618 3.960 0.010 0.000 0.248 418 G HA3 -0.348 3.618 3.960 0.010 0.000 0.248 418 G C 0.625 175.605 174.900 0.133 0.000 0.979 418 G CA 0.351 45.513 45.100 0.104 0.000 0.650 418 G HN 0.250 nan 8.290 nan 0.000 0.529 419 L N 0.512 121.814 121.223 0.132 0.000 1.989 419 L HA 0.051 4.397 4.340 0.010 0.000 0.211 419 L C 2.460 179.390 176.870 0.101 0.000 1.071 419 L CA 3.235 58.134 54.840 0.098 0.000 0.749 419 L CB -0.744 41.361 42.059 0.076 0.000 0.890 419 L HN 0.414 nan 8.230 nan 0.000 0.431 420 H N -2.066 117.039 119.070 0.058 0.000 2.352 420 H HA -0.185 4.377 4.556 0.010 0.000 0.299 420 H C 2.181 177.574 175.328 0.108 0.000 1.097 420 H CA 2.054 58.142 56.048 0.068 0.000 1.311 420 H CB -0.295 29.504 29.762 0.061 0.000 1.377 420 H HN 0.520 nan 8.280 nan 0.000 0.504 421 H N 0.444 119.601 119.070 0.145 0.000 2.428 421 H HA -0.015 4.547 4.556 0.010 0.000 0.296 421 H C 2.227 177.586 175.328 0.051 0.000 1.062 421 H CA 1.397 57.496 56.048 0.084 0.000 1.350 421 H CB 0.185 29.981 29.762 0.057 0.000 1.403 421 H HN 0.265 nan 8.280 nan 0.000 0.533 422 K N 0.269 120.704 120.400 0.059 0.000 2.026 422 K HA -0.113 4.213 4.320 0.010 0.000 0.208 422 K C 1.971 178.549 176.600 -0.037 0.000 1.048 422 K CA 1.835 58.116 56.287 -0.011 0.000 0.929 422 K CB -0.173 32.337 32.500 0.016 0.000 0.713 422 K HN 0.313 nan 8.250 nan 0.000 0.439 423 I N 1.098 121.659 120.570 -0.014 0.000 2.226 423 I HA -0.262 3.914 4.170 0.010 0.000 0.245 423 I C 2.380 178.508 176.117 0.017 0.000 1.100 423 I CA 0.533 61.827 61.300 -0.011 0.000 1.374 423 I CB -0.235 37.745 38.000 -0.033 0.000 1.057 423 I HN 0.226 nan 8.210 nan 0.000 0.413 424 L N 0.762 121.994 121.223 0.014 0.000 2.017 424 L HA -0.197 4.149 4.340 0.010 0.000 0.208 424 L C 2.325 179.219 176.870 0.040 0.000 1.073 424 L CA 1.872 56.755 54.840 0.072 0.000 0.745 424 L CB -0.452 41.636 42.059 0.049 0.000 0.894 424 L HN 0.120 nan 8.230 nan 0.000 0.432 425 L N -0.856 120.271 121.223 -0.159 0.000 2.046 425 L HA -0.188 4.158 4.340 0.010 0.000 0.208 425 L C 2.660 179.530 176.870 0.001 0.000 1.077 425 L CA 1.215 55.962 54.840 -0.154 0.000 0.747 425 L CB -0.875 41.036 42.059 -0.246 0.000 0.896 425 L HN 0.375 nan 8.230 nan 0.000 0.432 426 A N -0.065 122.750 122.820 -0.009 0.000 1.933 426 A HA -0.219 4.107 4.320 0.010 0.000 0.218 426 A C 2.095 179.697 177.584 0.030 0.000 1.175 426 A CA 1.854 53.892 52.037 0.002 0.000 0.628 426 A CB -0.586 18.407 19.000 -0.012 0.000 0.814 426 A HN 0.465 nan 8.150 nan 0.000 0.444 427 N N -1.294 117.458 118.700 0.087 0.000 2.188 427 N HA -0.124 4.622 4.740 0.010 0.000 0.184 427 N C 1.566 177.150 175.510 0.123 0.000 1.018 427 N CA 1.474 54.612 53.050 0.147 0.000 0.858 427 N CB -0.378 38.269 38.487 0.265 0.000 0.989 427 N HN 0.565 nan 8.380 nan 0.000 0.426 428 F N 2.187 122.042 119.950 -0.158 0.000 2.069 428 F HA -0.125 4.408 4.527 0.010 0.000 0.298 428 F C 2.141 177.747 175.800 -0.325 0.000 1.113 428 F CA 1.237 58.942 58.000 -0.491 0.000 1.214 428 F CB -0.372 38.332 39.000 -0.492 0.000 0.978 428 F HN -0.096 nan 8.300 nan 0.000 0.474 429 L N 0.044 121.219 121.223 -0.080 0.000 2.027 429 L HA -0.146 4.200 4.340 0.010 0.000 0.206 429 L C 2.841 179.563 176.870 -0.246 0.000 1.074 429 L CA 1.200 55.929 54.840 -0.185 0.000 0.745 429 L CB -1.311 40.722 42.059 -0.044 0.000 0.898 429 L HN 0.236 nan 8.230 nan 0.000 0.433 430 A N -0.897 121.833 122.820 -0.150 0.000 1.972 430 A HA -0.200 4.127 4.320 0.010 0.000 0.219 430 A C 2.290 179.791 177.584 -0.139 0.000 1.169 430 A CA 1.235 53.195 52.037 -0.129 0.000 0.635 430 A CB -0.338 18.619 19.000 -0.072 0.000 0.810 430 A HN 0.386 nan 8.150 nan 0.000 0.446 431 Q N -0.395 119.322 119.800 -0.139 0.000 2.079 431 Q HA -0.136 4.210 4.340 0.010 0.000 0.200 431 Q C 2.439 178.255 176.000 -0.307 0.000 0.974 431 Q CA 2.256 58.019 55.803 -0.068 0.000 0.840 431 Q CB -0.926 27.907 28.738 0.158 0.000 0.898 431 Q HN 0.870 nan 8.270 nan 0.000 0.430 432 T N -2.037 112.132 114.554 -0.642 0.000 2.951 432 T HA -0.072 4.284 4.350 0.010 0.000 0.268 432 T C 1.677 176.149 174.700 -0.380 0.000 1.073 432 T CA 1.186 62.887 62.100 -0.665 0.000 1.134 432 T CB 0.027 68.383 68.868 -0.854 0.000 0.884 432 T HN 0.290 nan 8.240 nan 0.000 0.479 433 E N 1.243 121.251 120.200 -0.319 0.000 2.072 433 E HA -0.022 4.334 4.350 0.010 0.000 0.191 433 E C 2.437 178.928 176.600 -0.180 0.000 0.985 433 E CA 0.924 57.171 56.400 -0.254 0.000 0.801 433 E CB -0.364 29.203 29.700 -0.222 0.000 0.750 433 E HN 0.653 nan 8.360 nan 0.000 0.452 434 A N 0.932 123.676 122.820 -0.126 0.000 1.930 434 A HA -0.099 4.227 4.320 0.010 0.000 0.217 434 A C 2.164 179.759 177.584 0.019 0.000 1.175 434 A CA 0.785 52.791 52.037 -0.052 0.000 0.627 434 A CB -0.544 18.450 19.000 -0.009 0.000 0.815 434 A HN 0.273 nan 8.150 nan 0.000 0.443 435 L N -1.074 120.132 121.223 -0.028 0.000 2.131 435 L HA -0.182 4.164 4.340 0.010 0.000 0.210 435 L C 2.840 179.679 176.870 -0.052 0.000 1.092 435 L CA 1.337 56.131 54.840 -0.076 0.000 0.759 435 L CB -0.371 41.565 42.059 -0.205 0.000 0.903 435 L HN 0.482 nan 8.230 nan 0.000 0.435 436 M N 0.025 119.569 119.600 -0.094 0.000 2.115 436 M HA -0.150 4.336 4.480 0.010 0.000 0.261 436 M C 2.209 178.485 176.300 -0.039 0.000 1.079 436 M CA 1.851 57.104 55.300 -0.077 0.000 1.143 436 M CB -0.255 32.239 32.600 -0.176 0.000 1.332 436 M HN 0.082 nan 8.290 nan 0.000 0.421 437 K N -0.090 120.268 120.400 -0.070 0.000 2.025 437 K HA 0.063 4.389 4.320 0.010 0.000 0.207 437 K C 1.190 177.798 176.600 0.014 0.000 1.049 437 K CA 0.756 57.020 56.287 -0.039 0.000 0.933 437 K CB -0.473 31.980 32.500 -0.078 0.000 0.714 437 K HN 0.625 nan 8.250 nan 0.000 0.438 438 G N 1.734 110.552 108.800 0.029 0.000 2.645 438 G HA2 -0.322 3.644 3.960 0.010 0.000 0.246 438 G HA3 -0.322 3.644 3.960 0.010 0.000 0.246 438 G C -0.672 174.258 174.900 0.050 0.000 1.322 438 G CA 0.052 45.216 45.100 0.106 0.000 0.898 438 G HN 0.276 nan 8.290 nan 0.000 0.573 439 K N -0.206 120.274 120.400 0.133 0.000 2.652 439 K HA 0.542 4.868 4.320 0.010 0.000 0.249 439 K C 0.641 177.316 176.600 0.124 0.000 0.986 439 K CA 0.124 56.463 56.287 0.088 0.000 0.867 439 K CB 0.931 33.459 32.500 0.047 0.000 1.201 439 K HN 1.295 nan 8.250 nan 0.000 0.450 440 S N 2.126 117.872 115.700 0.077 0.000 2.587 440 S HA 0.014 4.490 4.470 0.010 0.000 0.260 440 S C 1.083 175.720 174.600 0.061 0.000 1.353 440 S CA 0.149 58.388 58.200 0.066 0.000 0.995 440 S CB 0.908 64.137 63.200 0.048 0.000 0.912 440 S HN 0.587 nan 8.310 nan 0.000 0.568 441 T N 1.164 115.745 114.554 0.046 0.000 2.788 441 T HA -0.068 4.288 4.350 0.010 0.000 0.268 441 T C 1.668 176.387 174.700 0.032 0.000 1.044 441 T CA 1.429 63.550 62.100 0.035 0.000 1.139 441 T CB -0.382 68.499 68.868 0.021 0.000 0.867 441 T HN 0.617 nan 8.240 nan 0.000 0.454 442 E N 1.356 121.572 120.200 0.028 0.000 2.072 442 E HA -0.095 4.261 4.350 0.010 0.000 0.191 442 E C 2.252 178.866 176.600 0.023 0.000 0.985 442 E CA 0.972 57.386 56.400 0.023 0.000 0.801 442 E CB -0.165 29.548 29.700 0.021 0.000 0.750 442 E HN 0.652 nan 8.360 nan 0.000 0.452 443 E N 0.870 121.086 120.200 0.026 0.000 2.072 443 E HA -0.102 4.255 4.350 0.010 0.000 0.191 443 E C 2.069 178.684 176.600 0.025 0.000 0.985 443 E CA 0.943 57.356 56.400 0.020 0.000 0.801 443 E CB -0.089 29.622 29.700 0.018 0.000 0.750 443 E HN 0.174 nan 8.360 nan 0.000 0.452 444 A N 1.705 124.551 122.820 0.043 0.000 1.873 444 A HA -0.190 4.136 4.320 0.010 0.000 0.215 444 A C 2.141 179.748 177.584 0.039 0.000 1.186 444 A CA 1.520 53.589 52.037 0.054 0.000 0.616 444 A CB -0.462 18.586 19.000 0.080 0.000 0.823 444 A HN 0.076 nan 8.150 nan 0.000 0.442 445 R N -0.440 120.080 120.500 0.033 0.000 2.120 445 R HA -0.160 4.186 4.340 0.010 0.000 0.234 445 R C 2.277 178.589 176.300 0.020 0.000 1.123 445 R CA 1.649 57.765 56.100 0.026 0.000 0.975 445 R CB -0.142 30.171 30.300 0.021 0.000 0.866 445 R HN 0.365 nan 8.270 nan 0.000 0.446 446 K N 1.449 121.859 120.400 0.017 0.000 2.002 446 K HA -0.190 4.136 4.320 0.010 0.000 0.209 446 K C 1.553 178.159 176.600 0.010 0.000 1.048 446 K CA 2.079 58.373 56.287 0.011 0.000 0.930 446 K CB -0.198 32.307 32.500 0.008 0.000 0.714 446 K HN 0.356 nan 8.250 nan 0.000 0.438 447 E N 0.654 120.860 120.200 0.011 0.000 2.085 447 E HA -0.164 4.192 4.350 0.010 0.000 0.194 447 E C 2.218 178.825 176.600 0.012 0.000 0.994 447 E CA 1.241 57.646 56.400 0.008 0.000 0.801 447 E CB -0.141 29.563 29.700 0.008 0.000 0.743 447 E HN 0.270 nan 8.360 nan 0.000 0.453 448 L N 0.585 121.819 121.223 0.019 0.000 2.093 448 L HA -0.209 4.138 4.340 0.010 0.000 0.208 448 L C 2.732 179.611 176.870 0.015 0.000 1.085 448 L CA 1.145 55.997 54.840 0.020 0.000 0.755 448 L CB -0.304 41.772 42.059 0.027 0.000 0.904 448 L HN 0.179 nan 8.230 nan 0.000 0.435 449 Q N -0.097 119.710 119.800 0.013 0.000 2.123 449 Q HA -0.134 4.212 4.340 0.010 0.000 0.199 449 Q C 2.295 178.299 176.000 0.007 0.000 0.966 449 Q CA 1.347 57.156 55.803 0.010 0.000 0.845 449 Q CB 0.008 28.751 28.738 0.009 0.000 0.907 449 Q HN 0.495 nan 8.270 nan 0.000 0.439 450 A N 0.323 123.147 122.820 0.006 0.000 2.015 450 A HA -0.010 4.316 4.320 0.010 0.000 0.219 450 A C 2.069 179.654 177.584 0.002 0.000 1.163 450 A CA 1.309 53.348 52.037 0.003 0.000 0.646 450 A CB -0.558 18.442 19.000 0.001 0.000 0.806 450 A HN 0.468 nan 8.150 nan 0.000 0.448 451 A N -1.508 121.314 122.820 0.004 0.000 2.235 451 A HA 0.390 4.716 4.320 0.010 0.000 0.208 451 A C 1.755 179.341 177.584 0.004 0.000 1.172 451 A CA 1.178 53.217 52.037 0.004 0.000 0.786 451 A CB -0.996 18.008 19.000 0.007 0.000 0.804 451 A HN 1.866 nan 8.150 nan 0.000 0.479 452 G N -0.401 108.402 108.800 0.005 0.000 2.160 452 G HA2 -0.253 3.713 3.960 0.010 0.000 0.244 452 G HA3 -0.253 3.713 3.960 0.010 0.000 0.244 452 G C 0.056 174.959 174.900 0.006 0.000 1.022 452 G CA 0.384 45.487 45.100 0.005 0.000 0.741 452 G HN 0.563 nan 8.290 nan 0.000 0.508 453 K N 1.135 121.540 120.400 0.008 0.000 2.350 453 K HA 0.408 4.734 4.320 0.010 0.000 0.279 453 K C 1.320 177.925 176.600 0.010 0.000 1.027 453 K CA 0.369 56.662 56.287 0.010 0.000 0.969 453 K CB 0.778 33.287 32.500 0.014 0.000 0.954 453 K HN 0.538 nan 8.250 nan 0.000 0.474 454 S N 2.505 118.210 115.700 0.009 0.000 2.576 454 S HA 0.059 4.535 4.470 0.010 0.000 0.272 454 S C -1.865 172.741 174.600 0.011 0.000 1.352 454 S CA -1.126 57.079 58.200 0.009 0.000 1.021 454 S CB 0.711 63.916 63.200 0.007 0.000 0.887 454 S HN 0.362 nan 8.310 nan 0.000 0.542 455 P HA -0.112 nan 4.420 nan 0.000 0.217 455 P C 1.492 178.800 177.300 0.013 0.000 1.148 455 P CA 0.997 64.103 63.100 0.011 0.000 0.828 455 P CB 0.097 31.802 31.700 0.009 0.000 0.783 456 E N -0.404 119.803 120.200 0.012 0.000 2.047 456 E HA -0.154 4.203 4.350 0.010 0.000 0.191 456 E C 1.547 178.157 176.600 0.017 0.000 0.987 456 E CA 1.222 57.630 56.400 0.013 0.000 0.799 456 E CB -0.602 29.104 29.700 0.010 0.000 0.752 456 E HN 0.245 nan 8.360 nan 0.000 0.449 457 D N 0.704 121.114 120.400 0.016 0.000 2.123 457 D HA -0.113 4.533 4.640 0.010 0.000 0.200 457 D C 2.129 178.445 176.300 0.027 0.000 0.976 457 D CA 0.373 54.384 54.000 0.019 0.000 0.831 457 D CB -0.318 40.490 40.800 0.014 0.000 0.974 457 D HN 0.125 nan 8.370 nan 0.000 0.469 458 L N 0.344 121.582 121.223 0.025 0.000 2.046 458 L HA -0.128 4.218 4.340 0.010 0.000 0.208 458 L C 2.217 179.108 176.870 0.035 0.000 1.077 458 L CA 1.093 55.950 54.840 0.029 0.000 0.747 458 L CB -0.159 41.913 42.059 0.023 0.000 0.896 458 L HN 0.003 nan 8.230 nan 0.000 0.432 459 M N 0.976 120.593 119.600 0.029 0.000 2.108 459 M HA -0.244 4.242 4.480 0.010 0.000 0.261 459 M C 2.108 178.433 176.300 0.041 0.000 1.066 459 M CA 2.599 57.915 55.300 0.028 0.000 1.107 459 M CB -0.488 32.124 32.600 0.020 0.000 1.356 459 M HN 0.399 nan 8.290 nan 0.000 0.406 460 K N -0.284 120.148 120.400 0.054 0.000 2.365 460 K HA 0.000 4.327 4.320 0.010 0.000 0.197 460 K C 1.824 178.521 176.600 0.161 0.000 1.042 460 K CA 1.002 57.341 56.287 0.086 0.000 0.987 460 K CB -0.512 32.025 32.500 0.061 0.000 0.779 460 K HN 0.482 nan 8.250 nan 0.000 0.484 461 L N 0.056 121.356 121.223 0.128 0.000 2.515 461 L HA 0.200 4.546 4.340 0.010 0.000 0.223 461 L C 1.759 178.725 176.870 0.160 0.000 1.079 461 L CA 0.045 54.983 54.840 0.164 0.000 0.857 461 L CB 0.015 42.118 42.059 0.074 0.000 1.050 461 L HN 0.250 nan 8.230 nan 0.000 0.476 462 L N 1.613 122.892 121.223 0.093 0.000 1.990 462 L HA -0.127 4.219 4.340 0.010 0.000 0.213 462 L C -0.412 176.474 176.870 0.028 0.000 1.072 462 L CA 2.389 57.263 54.840 0.057 0.000 0.755 462 L CB -2.086 39.993 42.059 0.034 0.000 0.889 462 L HN 0.195 nan 8.230 nan 0.000 0.432 463 P HA -0.157 nan 4.420 nan 0.000 0.216 463 P C 1.396 178.583 177.300 -0.189 0.000 1.150 463 P CA 1.441 64.452 63.100 -0.149 0.000 0.837 463 P CB -0.264 31.279 31.700 -0.261 0.000 0.786 464 H N -0.678 118.376 119.070 -0.027 0.000 2.521 464 H HA 0.046 4.608 4.556 0.010 0.000 0.286 464 H C 1.102 176.391 175.328 -0.064 0.000 1.034 464 H CA 1.008 57.026 56.048 -0.052 0.000 1.278 464 H CB -0.036 29.709 29.762 -0.029 0.000 1.386 464 H HN 0.279 nan 8.280 nan 0.000 0.567 465 K N 0.881 121.339 120.400 0.098 0.000 2.397 465 K HA 0.199 4.525 4.320 0.010 0.000 0.202 465 K C -0.008 176.729 176.600 0.227 0.000 1.022 465 K CA -0.070 56.315 56.287 0.163 0.000 1.141 465 K CB 1.350 33.951 32.500 0.168 0.000 0.857 465 K HN -0.100 nan 8.250 nan 0.000 0.514 466 V N 1.657 121.614 119.914 0.072 0.000 2.567 466 V HA 0.277 4.403 4.120 0.010 0.000 0.289 466 V C -0.538 175.581 176.094 0.041 0.000 1.049 466 V CA -0.406 61.972 62.300 0.130 0.000 0.969 466 V CB 0.710 32.554 31.823 0.036 0.000 0.995 466 V HN 0.016 nan 8.190 nan 0.000 0.471 467 F N 2.212 122.179 119.950 0.027 0.000 2.460 467 F HA 0.433 4.966 4.527 0.011 0.000 0.341 467 F C 1.181 177.006 175.800 0.043 0.000 1.130 467 F CA -0.808 57.220 58.000 0.047 0.000 0.962 467 F CB 1.601 40.637 39.000 0.061 0.000 1.171 467 F HN 0.557 nan 8.300 nan 0.000 0.436 468 E N 2.140 122.429 120.200 0.148 0.000 2.338 468 E HA 0.091 4.447 4.350 0.010 0.000 0.197 468 E C 1.623 178.293 176.600 0.117 0.000 1.007 468 E CA 0.510 56.973 56.400 0.105 0.000 0.849 468 E CB 0.042 29.776 29.700 0.058 0.000 0.774 468 E HN 0.943 nan 8.360 nan 0.000 0.506 469 G N 2.134 111.028 108.800 0.157 0.000 2.581 469 G HA2 -0.455 3.511 3.960 0.010 0.000 0.291 469 G HA3 -0.455 3.511 3.960 0.010 0.000 0.291 469 G C 0.275 175.218 174.900 0.072 0.000 1.277 469 G CA 0.232 45.401 45.100 0.115 0.000 0.959 469 G HN 0.380 nan 8.290 nan 0.000 0.554 470 N N -1.351 117.385 118.700 0.059 0.000 2.741 470 N HA -0.183 4.563 4.740 0.010 0.000 0.250 470 N C 0.180 175.702 175.510 0.020 0.000 1.115 470 N CA 1.899 54.985 53.050 0.060 0.000 0.724 470 N CB -0.717 37.818 38.487 0.079 0.000 1.090 470 N HN 0.863 nan 8.380 nan 0.000 0.558 471 R N 0.807 121.301 120.500 -0.010 0.000 2.215 471 R HA 0.365 4.711 4.340 0.010 0.000 0.336 471 R C -2.137 174.120 176.300 -0.072 0.000 0.996 471 R CA -1.556 54.507 56.100 -0.062 0.000 0.847 471 R CB 1.109 31.364 30.300 -0.074 0.000 1.127 471 R HN 0.198 nan 8.270 nan 0.000 0.465 472 P HA 0.011 nan 4.420 nan 0.000 0.268 472 P C -0.694 176.579 177.300 -0.045 0.000 1.205 472 P CA -0.014 63.060 63.100 -0.043 0.000 0.771 472 P CB 1.370 33.027 31.700 -0.070 0.000 0.858 473 T N -0.740 113.836 114.554 0.036 0.000 2.868 473 T HA 0.455 4.811 4.350 0.010 0.000 0.306 473 T C -0.724 174.069 174.700 0.154 0.000 1.224 473 T CA -0.930 61.216 62.100 0.076 0.000 1.012 473 T CB 1.383 70.214 68.868 -0.062 0.000 1.221 473 T HN 0.273 nan 8.240 nan 0.000 0.499 474 N N 0.441 119.275 118.700 0.224 0.000 2.314 474 N HA 0.647 5.393 4.740 0.010 0.000 0.304 474 N C -1.289 174.377 175.510 0.261 0.000 1.073 474 N CA -0.619 52.593 53.050 0.270 0.000 0.822 474 N CB 2.280 40.955 38.487 0.312 0.000 1.280 474 N HN 0.643 nan 8.380 nan 0.000 0.489 475 S N 1.379 117.230 115.700 0.252 0.000 2.596 475 S HA 0.558 5.034 4.470 0.010 0.000 0.318 475 S C -0.161 174.670 174.600 0.386 0.000 1.097 475 S CA -0.545 57.829 58.200 0.290 0.000 1.080 475 S CB 0.543 63.831 63.200 0.146 0.000 0.991 475 S HN 0.333 nan 8.310 nan 0.000 0.471 476 I N 3.824 124.670 120.570 0.460 0.000 2.390 476 I HA 0.404 4.580 4.170 0.010 0.000 0.283 476 I C -0.859 175.449 176.117 0.319 0.000 1.016 476 I CA -0.671 60.864 61.300 0.392 0.000 1.151 476 I CB 1.424 39.664 38.000 0.399 0.000 1.293 476 I HN 0.226 nan 8.210 nan 0.000 0.458 477 V N 7.179 127.212 119.914 0.199 0.000 2.448 477 V HA 0.522 4.648 4.120 0.010 0.000 0.295 477 V C -0.409 175.694 176.094 0.014 0.000 1.025 477 V CA -0.616 61.620 62.300 -0.106 0.000 0.859 477 V CB 1.376 33.155 31.823 -0.073 0.000 0.988 477 V HN 0.496 nan 8.190 nan 0.000 0.431 478 F N 0.500 120.467 119.950 0.028 0.000 2.577 478 F HA 0.618 5.151 4.527 0.010 0.000 0.318 478 F C 1.306 177.128 175.800 0.036 0.000 1.065 478 F CA -0.859 57.165 58.000 0.040 0.000 0.929 478 F CB 0.971 39.989 39.000 0.029 0.000 1.237 478 F HN 0.313 nan 8.300 nan 0.000 0.468 479 T N -0.594 114.090 114.554 0.216 0.000 2.635 479 T HA -0.167 4.189 4.350 0.010 0.000 0.267 479 T C 0.327 175.104 174.700 0.128 0.000 1.040 479 T CA 1.805 63.981 62.100 0.127 0.000 1.156 479 T CB -0.201 68.748 68.868 0.134 0.000 0.863 479 T HN 0.627 nan 8.240 nan 0.000 0.430 480 K N -0.364 120.174 120.400 0.230 0.000 2.568 480 K HA 0.421 4.747 4.320 0.010 0.000 0.273 480 K C -2.117 174.669 176.600 0.311 0.000 0.951 480 K CA -0.809 55.607 56.287 0.215 0.000 0.854 480 K CB 1.483 34.060 32.500 0.129 0.000 1.424 480 K HN -0.049 nan 8.250 nan 0.000 0.427 481 L N 3.866 125.267 121.223 0.297 0.000 2.375 481 L HA 0.274 4.620 4.340 0.010 0.000 0.276 481 L C -0.397 176.549 176.870 0.128 0.000 1.162 481 L CA 0.433 55.405 54.840 0.220 0.000 0.991 481 L CB -0.072 42.143 42.059 0.259 0.000 1.315 481 L HN 0.696 nan 8.230 nan 0.000 0.431 482 T N 1.083 115.667 114.554 0.051 0.000 2.937 482 T HA 0.540 4.896 4.350 0.010 0.000 0.283 482 T C -1.870 172.694 174.700 -0.226 0.000 1.012 482 T CA -1.884 60.166 62.100 -0.084 0.000 0.997 482 T CB 1.315 70.181 68.868 -0.003 0.000 1.136 482 T HN 0.184 nan 8.240 nan 0.000 0.551 483 P HA -0.027 nan 4.420 nan 0.000 0.216 483 P C 1.121 178.341 177.300 -0.134 0.000 1.150 483 P CA 0.798 63.707 63.100 -0.318 0.000 0.843 483 P CB -0.101 31.369 31.700 -0.384 0.000 0.787 484 F N -0.192 119.628 119.950 -0.217 0.000 2.113 484 F HA -0.156 4.378 4.527 0.010 0.000 0.297 484 F C 1.983 177.705 175.800 -0.131 0.000 1.103 484 F CA 1.330 59.231 58.000 -0.165 0.000 1.248 484 F CB -0.463 38.413 39.000 -0.207 0.000 0.999 484 F HN -0.262 nan 8.300 nan 0.000 0.475 485 I N 0.237 120.864 120.570 0.095 0.000 2.226 485 I HA -0.239 3.937 4.170 0.010 0.000 0.245 485 I C 2.438 178.431 176.117 -0.208 0.000 1.100 485 I CA 1.083 62.349 61.300 -0.057 0.000 1.374 485 I CB -1.507 36.469 38.000 -0.040 0.000 1.057 485 I HN 0.285 nan 8.210 nan 0.000 0.413 486 L N 1.655 122.772 121.223 -0.177 0.000 2.012 486 L HA -0.112 4.234 4.340 0.010 0.000 0.210 486 L C 2.446 179.290 176.870 -0.043 0.000 1.073 486 L CA 2.400 57.151 54.840 -0.149 0.000 0.748 486 L CB -1.387 40.599 42.059 -0.121 0.000 0.891 486 L HN 0.223 nan 8.230 nan 0.000 0.431 487 G N -1.126 107.646 108.800 -0.047 0.000 2.440 487 G HA2 -0.295 3.671 3.960 0.010 0.000 0.218 487 G HA3 -0.295 3.671 3.960 0.010 0.000 0.218 487 G C 1.588 176.509 174.900 0.036 0.000 1.154 487 G CA 1.001 46.167 45.100 0.110 0.000 0.767 487 G HN 0.693 nan 8.290 nan 0.000 0.552 488 A N 0.355 123.076 122.820 -0.164 0.000 1.930 488 A HA 0.157 4.484 4.320 0.010 0.000 0.217 488 A C 2.445 180.017 177.584 -0.019 0.000 1.175 488 A CA 1.183 53.155 52.037 -0.108 0.000 0.627 488 A CB -0.338 18.552 19.000 -0.182 0.000 0.815 488 A HN 0.359 nan 8.150 nan 0.000 0.443 489 L N -0.561 120.630 121.223 -0.054 0.000 2.056 489 L HA -0.160 4.186 4.340 0.010 0.000 0.207 489 L C 2.453 179.441 176.870 0.196 0.000 1.078 489 L CA 1.228 56.045 54.840 -0.037 0.000 0.749 489 L CB -0.503 41.467 42.059 -0.149 0.000 0.901 489 L HN 0.376 nan 8.230 nan 0.000 0.433 490 I N -0.140 120.663 120.570 0.389 0.000 2.226 490 I HA -0.263 3.914 4.170 0.010 0.000 0.245 490 I C 2.790 179.233 176.117 0.544 0.000 1.100 490 I CA 1.139 62.850 61.300 0.686 0.000 1.374 490 I CB -0.508 37.850 38.000 0.597 0.000 1.057 490 I HN 0.186 nan 8.210 nan 0.000 0.413 491 A N 0.529 123.521 122.820 0.286 0.000 1.933 491 A HA -0.241 4.085 4.320 0.010 0.000 0.218 491 A C 2.413 179.988 177.584 -0.016 0.000 1.175 491 A CA 1.626 53.688 52.037 0.041 0.000 0.628 491 A CB -0.608 18.347 19.000 -0.074 0.000 0.814 491 A HN 0.440 nan 8.150 nan 0.000 0.444 492 M N -1.665 117.954 119.600 0.032 0.000 2.080 492 M HA -0.201 4.285 4.480 0.010 0.000 0.260 492 M C 2.028 178.293 176.300 -0.059 0.000 1.068 492 M CA 1.937 57.216 55.300 -0.035 0.000 1.109 492 M CB -0.289 32.214 32.600 -0.162 0.000 1.342 492 M HN 0.569 nan 8.290 nan 0.000 0.405 493 Y N 0.312 120.595 120.300 -0.029 0.000 2.293 493 Y HA -0.196 4.361 4.550 0.011 0.000 0.291 493 Y C 2.279 178.181 175.900 0.002 0.000 1.137 493 Y CA 1.101 59.083 58.100 -0.197 0.000 1.202 493 Y CB -0.111 37.799 38.460 -0.918 0.000 0.990 493 Y HN 0.370 nan 8.280 nan 0.000 0.537 494 E N -0.580 119.805 120.200 0.309 0.000 2.085 494 E HA -0.229 4.127 4.350 0.010 0.000 0.194 494 E C 1.718 178.428 176.600 0.182 0.000 0.994 494 E CA 1.279 57.882 56.400 0.338 0.000 0.801 494 E CB -0.189 29.671 29.700 0.266 0.000 0.743 494 E HN 0.592 nan 8.360 nan 0.000 0.453 495 H N 0.490 119.616 119.070 0.094 0.000 2.462 495 H HA -0.003 4.559 4.556 0.010 0.000 0.292 495 H C 1.996 177.276 175.328 -0.081 0.000 1.049 495 H CA 0.903 56.848 56.048 -0.171 0.000 1.334 495 H CB -0.016 29.256 29.762 -0.817 0.000 1.404 495 H HN 0.113 nan 8.280 nan 0.000 0.544 496 K N 1.236 121.696 120.400 0.101 0.000 2.026 496 K HA -0.097 4.229 4.320 0.010 0.000 0.208 496 K C 2.070 178.736 176.600 0.111 0.000 1.048 496 K CA 1.087 57.431 56.287 0.097 0.000 0.929 496 K CB -0.126 32.468 32.500 0.157 0.000 0.713 496 K HN 0.146 nan 8.250 nan 0.000 0.439 497 I N 0.726 121.401 120.570 0.176 0.000 2.286 497 I HA -0.257 3.919 4.170 0.010 0.000 0.248 497 I C 2.308 178.533 176.117 0.180 0.000 1.115 497 I CA 1.043 62.450 61.300 0.177 0.000 1.392 497 I CB -0.296 37.852 38.000 0.248 0.000 1.065 497 I HN 0.180 nan 8.210 nan 0.000 0.418 498 F N 1.313 121.345 119.950 0.137 0.000 2.102 498 F HA -0.189 4.344 4.527 0.010 0.000 0.298 498 F C 2.338 178.211 175.800 0.122 0.000 1.105 498 F CA 1.599 59.713 58.000 0.190 0.000 1.239 498 F CB -0.511 38.704 39.000 0.358 0.000 0.991 498 F HN -0.231 nan 8.300 nan 0.000 0.474 499 V N 0.734 120.662 119.914 0.024 0.000 2.287 499 V HA -0.348 3.778 4.120 0.010 0.000 0.248 499 V C 2.366 178.289 176.094 -0.285 0.000 1.053 499 V CA 2.363 64.593 62.300 -0.117 0.000 1.027 499 V CB -0.971 30.871 31.823 0.033 0.000 0.646 499 V HN 0.418 nan 8.190 nan 0.000 0.447 500 Q N 0.064 119.674 119.800 -0.317 0.000 2.084 500 Q HA -0.145 4.202 4.340 0.010 0.000 0.202 500 Q C 2.426 178.043 176.000 -0.640 0.000 0.978 500 Q CA 1.679 57.069 55.803 -0.688 0.000 0.844 500 Q CB -0.598 27.679 28.738 -0.769 0.000 0.898 500 Q HN 0.726 nan 8.270 nan 0.000 0.426 501 G N 0.337 108.987 108.800 -0.250 0.000 2.442 501 G HA2 -0.227 3.740 3.960 0.010 0.000 0.219 501 G HA3 -0.227 3.740 3.960 0.010 0.000 0.219 501 G C 1.510 176.344 174.900 -0.111 0.000 1.141 501 G CA 0.915 45.993 45.100 -0.038 0.000 0.763 501 G HN 0.210 nan 8.290 nan 0.000 0.554 502 V N 0.408 120.145 119.914 -0.295 0.000 2.358 502 V HA -0.149 3.977 4.120 0.010 0.000 0.246 502 V C 3.011 179.000 176.094 -0.175 0.000 1.047 502 V CA 1.377 63.525 62.300 -0.253 0.000 1.035 502 V CB -0.331 31.266 31.823 -0.377 0.000 0.658 502 V HN 0.243 nan 8.190 nan 0.000 0.452 503 V N -1.327 118.426 119.914 -0.269 0.000 2.407 503 V HA -0.235 3.892 4.120 0.010 0.000 0.248 503 V C 2.099 178.085 176.094 -0.180 0.000 1.055 503 V CA 1.714 63.847 62.300 -0.278 0.000 1.049 503 V CB -0.585 30.981 31.823 -0.429 0.000 0.662 503 V HN 0.664 nan 8.190 nan 0.000 0.455 504 W N -0.751 120.495 121.300 -0.090 0.000 3.047 504 W HA 0.204 4.871 4.660 0.011 0.000 0.250 504 W C 1.302 177.830 176.519 0.014 0.000 1.314 504 W CA 0.471 57.795 57.345 -0.034 0.000 1.540 504 W CB -0.756 28.747 29.460 0.072 0.000 1.127 504 W HN 0.482 nan 8.180 nan 0.000 0.679 505 D N 0.458 120.953 120.400 0.157 0.000 2.800 505 D HA -0.206 4.440 4.640 0.010 0.000 0.232 505 D C 0.009 176.381 176.300 0.121 0.000 1.137 505 D CA 0.874 54.934 54.000 0.101 0.000 0.718 505 D CB -1.335 39.514 40.800 0.082 0.000 1.084 505 D HN 0.280 nan 8.370 nan 0.000 0.432 506 I N -4.073 116.586 120.570 0.148 0.000 3.076 506 I HA 0.566 4.742 4.170 0.010 0.000 0.313 506 I C 0.371 176.548 176.117 0.100 0.000 1.053 506 I CA -1.147 60.227 61.300 0.123 0.000 1.048 506 I CB 1.373 39.460 38.000 0.144 0.000 1.264 506 I HN -0.107 nan 8.210 nan 0.000 0.498 507 N N 1.546 120.306 118.700 0.100 0.000 2.500 507 N HA 0.251 4.997 4.740 0.010 0.000 0.236 507 N C -0.170 175.346 175.510 0.009 0.000 1.022 507 N CA -0.292 52.828 53.050 0.116 0.000 0.935 507 N CB 0.924 39.516 38.487 0.174 0.000 1.147 507 N HN 0.617 nan 8.380 nan 0.000 0.512 508 S N 2.591 118.168 115.700 -0.205 0.000 2.660 508 S HA 0.130 4.606 4.470 0.010 0.000 0.223 508 S C 0.345 174.547 174.600 -0.664 0.000 0.963 508 S CA 0.118 58.038 58.200 -0.466 0.000 0.932 508 S CB -0.343 62.443 63.200 -0.691 0.000 0.775 508 S HN 0.612 nan 8.310 nan 0.000 0.531 509 F N 1.082 121.144 119.950 0.186 0.000 2.746 509 F HA 0.258 4.791 4.527 0.011 0.000 0.320 509 F C 0.573 176.418 175.800 0.074 0.000 1.097 509 F CA -0.924 57.182 58.000 0.178 0.000 1.195 509 F CB 0.423 39.528 39.000 0.176 0.000 1.056 509 F HN 0.102 nan 8.300 nan 0.000 0.562 510 D N -0.069 120.387 120.400 0.094 0.000 2.494 510 D HA 0.338 4.985 4.640 0.010 0.000 0.259 510 D C -0.167 176.010 176.300 -0.206 0.000 1.109 510 D CA -0.575 53.332 54.000 -0.154 0.000 1.040 510 D CB 0.709 41.353 40.800 -0.259 0.000 1.175 510 D HN 0.048 nan 8.370 nan 0.000 0.584 511 Q N -0.585 118.960 119.800 -0.425 0.000 3.693 511 Q HA 0.097 4.443 4.340 0.010 0.000 0.226 511 Q C -0.612 175.252 176.000 -0.227 0.000 0.757 511 Q CA -0.573 55.095 55.803 -0.224 0.000 0.891 511 Q CB -1.365 27.299 28.738 -0.124 0.000 1.561 511 Q HN 0.764 nan 8.270 nan 0.000 0.390 512 W N 1.289 122.628 121.300 0.064 0.000 2.350 512 W HA -0.076 4.590 4.660 0.010 0.000 0.289 512 W C 2.051 178.599 176.519 0.049 0.000 1.215 512 W CA 1.558 58.937 57.345 0.057 0.000 1.236 512 W CB -0.037 29.458 29.460 0.058 0.000 1.130 512 W HN 0.621 nan 8.180 nan 0.000 0.541 513 G N -0.206 108.727 108.800 0.222 0.000 2.408 513 G HA2 -0.200 3.767 3.960 0.010 0.000 0.217 513 G HA3 -0.200 3.767 3.960 0.010 0.000 0.217 513 G C 1.424 176.377 174.900 0.087 0.000 1.150 513 G CA 1.244 46.429 45.100 0.141 0.000 0.776 513 G HN 0.150 nan 8.290 nan 0.000 0.542 514 V N 0.722 120.665 119.914 0.048 0.000 2.379 514 V HA -0.092 4.034 4.120 0.010 0.000 0.245 514 V C 2.793 178.908 176.094 0.035 0.000 1.044 514 V CA 1.777 64.087 62.300 0.017 0.000 1.036 514 V CB -0.191 31.619 31.823 -0.021 0.000 0.664 514 V HN 0.280 nan 8.190 nan 0.000 0.453 515 E N -0.013 120.220 120.200 0.054 0.000 2.077 515 E HA -0.177 4.179 4.350 0.010 0.000 0.193 515 E C 2.195 178.872 176.600 0.129 0.000 0.989 515 E CA 0.922 57.379 56.400 0.094 0.000 0.800 515 E CB -0.531 29.265 29.700 0.160 0.000 0.746 515 E HN 0.384 nan 8.360 nan 0.000 0.452 516 L N 0.898 122.214 121.223 0.155 0.000 2.017 516 L HA -0.085 4.262 4.340 0.010 0.000 0.208 516 L C 2.175 179.091 176.870 0.076 0.000 1.073 516 L CA 2.263 57.177 54.840 0.123 0.000 0.745 516 L CB -1.411 40.724 42.059 0.126 0.000 0.894 516 L HN 0.151 nan 8.230 nan 0.000 0.432 517 G N 0.054 108.890 108.800 0.060 0.000 2.475 517 G HA2 -0.296 3.670 3.960 0.010 0.000 0.220 517 G HA3 -0.296 3.670 3.960 0.010 0.000 0.220 517 G C 1.563 176.481 174.900 0.030 0.000 1.125 517 G CA 0.654 45.775 45.100 0.036 0.000 0.755 517 G HN 0.445 nan 8.290 nan 0.000 0.565 518 K N -0.052 120.369 120.400 0.035 0.000 2.555 518 K HA 0.047 4.374 4.320 0.010 0.000 0.193 518 K C 1.177 177.797 176.600 0.033 0.000 1.032 518 K CA 0.492 56.795 56.287 0.027 0.000 1.004 518 K CB 0.233 32.749 32.500 0.026 0.000 0.804 518 K HN 0.245 nan 8.250 nan 0.000 0.496 519 Q N -0.406 119.419 119.800 0.041 0.000 2.086 519 Q HA 0.192 4.539 4.340 0.010 0.000 0.220 519 Q C 1.206 177.230 176.000 0.039 0.000 0.792 519 Q CA 0.059 55.887 55.803 0.042 0.000 1.062 519 Q CB 0.775 29.545 28.738 0.054 0.000 1.198 519 Q HN 0.264 nan 8.270 nan 0.000 0.466 520 L N -0.381 120.862 121.223 0.033 0.000 2.168 520 L HA 0.149 4.496 4.340 0.010 0.000 0.203 520 L C 2.201 179.085 176.870 0.023 0.000 1.078 520 L CA 1.018 55.875 54.840 0.029 0.000 0.780 520 L CB -0.337 41.735 42.059 0.022 0.000 0.939 520 L HN 0.113 nan 8.230 nan 0.000 0.451 521 A N -0.170 122.660 122.820 0.016 0.000 2.024 521 A HA -0.217 4.109 4.320 0.010 0.000 0.220 521 A C 2.282 179.879 177.584 0.021 0.000 1.164 521 A CA 1.334 53.377 52.037 0.011 0.000 0.643 521 A CB -0.395 18.609 19.000 0.007 0.000 0.806 521 A HN 0.166 nan 8.150 nan 0.000 0.451 522 K N 0.127 120.542 120.400 0.026 0.000 2.071 522 K HA -0.238 4.088 4.320 0.010 0.000 0.217 522 K C 1.891 178.514 176.600 0.039 0.000 1.054 522 K CA 1.985 58.290 56.287 0.031 0.000 0.937 522 K CB -0.243 32.277 32.500 0.033 0.000 0.719 522 K HN 0.366 nan 8.250 nan 0.000 0.454 523 K N 0.301 120.734 120.400 0.054 0.000 2.062 523 K HA -0.003 4.323 4.320 0.010 0.000 0.205 523 K C 2.282 178.939 176.600 0.095 0.000 1.051 523 K CA 0.898 57.231 56.287 0.077 0.000 0.941 523 K CB -0.157 32.408 32.500 0.109 0.000 0.719 523 K HN 0.259 nan 8.250 nan 0.000 0.440 524 I N 0.539 121.155 120.570 0.078 0.000 2.500 524 I HA -0.177 3.999 4.170 0.010 0.000 0.252 524 I C 2.387 178.529 176.117 0.041 0.000 1.142 524 I CA 0.616 61.952 61.300 0.060 0.000 1.451 524 I CB -0.176 37.807 38.000 -0.028 0.000 1.093 524 I HN 0.255 nan 8.210 nan 0.000 0.430 525 E N 1.911 122.129 120.200 0.030 0.000 2.048 525 E HA -0.242 4.114 4.350 0.010 0.000 0.202 525 E C -0.566 176.049 176.600 0.026 0.000 1.021 525 E CA 2.059 58.472 56.400 0.022 0.000 0.825 525 E CB -0.741 28.970 29.700 0.019 0.000 0.756 525 E HN 0.317 nan 8.360 nan 0.000 0.454 526 P HA -0.132 nan 4.420 nan 0.000 0.223 526 P C 0.385 177.704 177.300 0.032 0.000 1.151 526 P CA 1.285 64.401 63.100 0.028 0.000 0.787 526 P CB -0.051 31.665 31.700 0.027 0.000 0.788 527 E N -0.239 119.988 120.200 0.046 0.000 2.427 527 E HA 0.009 4.366 4.350 0.010 0.000 0.196 527 E C 2.008 178.633 176.600 0.042 0.000 1.028 527 E CA 0.324 56.757 56.400 0.054 0.000 0.864 527 E CB -0.335 29.424 29.700 0.098 0.000 0.813 527 E HN 0.333 nan 8.360 nan 0.000 0.514 528 L N 0.956 122.197 121.223 0.031 0.000 2.240 528 L HA -0.110 4.236 4.340 0.010 0.000 0.211 528 L C 1.655 178.533 176.870 0.014 0.000 1.106 528 L CA 0.424 55.276 54.840 0.020 0.000 0.793 528 L CB -0.186 41.881 42.059 0.014 0.000 0.927 528 L HN 0.018 nan 8.230 nan 0.000 0.446 529 D N 0.813 121.221 120.400 0.014 0.000 2.108 529 D HA -0.109 4.537 4.640 0.010 0.000 0.190 529 D C 1.345 177.650 176.300 0.007 0.000 0.995 529 D CA 1.293 55.299 54.000 0.009 0.000 0.834 529 D CB -0.673 40.133 40.800 0.011 0.000 0.967 529 D HN 0.255 nan 8.370 nan 0.000 0.446 530 G N -0.509 108.297 108.800 0.010 0.000 2.720 530 G HA2 0.084 4.051 3.960 0.010 0.000 0.237 530 G HA3 0.084 4.051 3.960 0.010 0.000 0.237 530 G C 0.690 175.593 174.900 0.005 0.000 1.239 530 G CA 0.261 45.366 45.100 0.008 0.000 0.847 530 G HN 0.221 nan 8.290 nan 0.000 0.593 531 S N -1.127 114.574 115.700 0.003 0.000 2.540 531 S HA 0.174 4.651 4.470 0.010 0.000 0.218 531 S C 1.335 175.937 174.600 0.003 0.000 0.977 531 S CA 0.391 58.590 58.200 -0.001 0.000 0.918 531 S CB -0.439 62.758 63.200 -0.005 0.000 0.806 531 S HN 0.982 nan 8.310 nan 0.000 0.496 532 S N 3.210 118.915 115.700 0.007 0.000 2.565 532 S HA 0.495 4.972 4.470 0.010 0.000 0.274 532 S C -2.493 172.117 174.600 0.017 0.000 1.309 532 S CA -1.216 56.990 58.200 0.010 0.000 1.043 532 S CB 0.607 63.813 63.200 0.010 0.000 0.939 532 S HN 0.286 nan 8.310 nan 0.000 0.504 533 P HA 0.143 nan 4.420 nan 0.000 0.268 533 P C -0.738 176.583 177.300 0.035 0.000 1.208 533 P CA -0.388 62.729 63.100 0.028 0.000 0.777 533 P CB 0.404 32.120 31.700 0.027 0.000 0.875 534 V N 1.935 121.880 119.914 0.051 0.000 2.547 534 V HA 0.403 4.529 4.120 0.010 0.000 0.299 534 V C 1.186 177.321 176.094 0.067 0.000 1.040 534 V CA 0.154 62.495 62.300 0.068 0.000 0.913 534 V CB 1.385 33.278 31.823 0.116 0.000 0.992 534 V HN 0.853 nan 8.190 nan 0.000 0.449 535 T N -2.501 112.079 114.554 0.043 0.000 3.328 535 T HA 0.020 4.376 4.350 0.010 0.000 0.305 535 T C 1.094 175.788 174.700 -0.010 0.000 0.939 535 T CA 0.417 62.534 62.100 0.028 0.000 0.950 535 T CB 0.044 68.920 68.868 0.014 0.000 1.182 535 T HN 0.635 nan 8.240 nan 0.000 0.545 536 S N 0.398 116.056 115.700 -0.069 0.000 2.562 536 S HA 0.164 4.641 4.470 0.010 0.000 0.221 536 S C 0.665 175.067 174.600 -0.331 0.000 0.975 536 S CA -0.275 57.797 58.200 -0.213 0.000 0.918 536 S CB -0.467 62.549 63.200 -0.306 0.000 0.772 536 S HN 0.675 nan 8.310 nan 0.000 0.531 537 H N 1.642 120.716 119.070 0.007 0.000 2.915 537 H HA 0.398 4.960 4.556 0.010 0.000 0.298 537 H C -0.584 174.746 175.328 0.004 0.000 1.516 537 H CA -0.485 55.566 56.048 0.006 0.000 1.480 537 H CB 0.198 29.964 29.762 0.008 0.000 1.847 537 H HN 0.386 nan 8.280 nan 0.000 0.806 538 D N -0.873 119.620 120.400 0.155 0.000 2.361 538 D HA -0.044 4.602 4.640 0.010 0.000 0.239 538 D C 1.217 177.558 176.300 0.069 0.000 1.200 538 D CA 0.129 54.175 54.000 0.076 0.000 0.915 538 D CB 0.655 41.486 40.800 0.052 0.000 1.170 538 D HN 0.443 nan 8.370 nan 0.000 0.444 539 S N 0.122 115.846 115.700 0.040 0.000 2.419 539 S HA -0.277 4.199 4.470 0.010 0.000 0.235 539 S C 1.915 176.529 174.600 0.024 0.000 1.019 539 S CA 1.062 59.281 58.200 0.032 0.000 0.982 539 S CB -0.692 62.519 63.200 0.018 0.000 0.789 539 S HN 0.518 nan 8.310 nan 0.000 0.490 540 S N 1.567 117.275 115.700 0.014 0.000 2.338 540 S HA -0.110 4.367 4.470 0.010 0.000 0.218 540 S C 2.008 176.607 174.600 -0.003 0.000 1.032 540 S CA 1.817 60.016 58.200 -0.003 0.000 0.999 540 S CB -1.298 61.894 63.200 -0.013 0.000 0.905 540 S HN 0.680 nan 8.310 nan 0.000 0.439 541 T N 2.496 117.047 114.554 -0.006 0.000 2.720 541 T HA -0.110 4.246 4.350 0.010 0.000 0.268 541 T C 1.643 176.338 174.700 -0.009 0.000 1.037 541 T CA 1.816 63.888 62.100 -0.047 0.000 1.144 541 T CB -0.769 68.027 68.868 -0.120 0.000 0.864 541 T HN 0.565 nan 8.240 nan 0.000 0.444 542 N N 0.483 119.217 118.700 0.057 0.000 2.058 542 N HA -0.079 4.668 4.740 0.010 0.000 0.191 542 N C 2.315 177.863 175.510 0.062 0.000 1.037 542 N CA 0.930 54.031 53.050 0.084 0.000 0.848 542 N CB -0.345 38.194 38.487 0.086 0.000 1.021 542 N HN 0.417 nan 8.380 nan 0.000 0.422 543 G N 1.434 110.262 108.800 0.047 0.000 2.440 543 G HA2 -0.200 3.767 3.960 0.010 0.000 0.218 543 G HA3 -0.200 3.767 3.960 0.010 0.000 0.218 543 G C 1.520 176.466 174.900 0.078 0.000 1.154 543 G CA 0.505 45.636 45.100 0.052 0.000 0.767 543 G HN 0.132 nan 8.290 nan 0.000 0.552 544 L N -0.041 121.213 121.223 0.050 0.000 2.056 544 L HA 0.023 4.369 4.340 0.010 0.000 0.207 544 L C 2.844 179.786 176.870 0.120 0.000 1.078 544 L CA 0.629 55.515 54.840 0.077 0.000 0.749 544 L CB -0.318 41.754 42.059 0.021 0.000 0.901 544 L HN 0.188 nan 8.230 nan 0.000 0.433 545 I N 0.015 120.625 120.570 0.067 0.000 2.226 545 I HA -0.277 3.899 4.170 0.010 0.000 0.245 545 I C 2.114 178.273 176.117 0.071 0.000 1.100 545 I CA 1.083 62.416 61.300 0.055 0.000 1.374 545 I CB -0.360 37.663 38.000 0.039 0.000 1.057 545 I HN 0.362 nan 8.210 nan 0.000 0.413 546 N N 0.571 119.324 118.700 0.088 0.000 2.270 546 N HA -0.175 4.571 4.740 0.010 0.000 0.181 546 N C 1.731 177.301 175.510 0.099 0.000 1.016 546 N CA 1.139 54.236 53.050 0.079 0.000 0.870 546 N CB -0.390 38.142 38.487 0.076 0.000 0.979 546 N HN 0.291 nan 8.380 nan 0.000 0.431 547 F N 1.667 121.617 119.950 0.001 0.000 2.259 547 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 547 F C 1.914 177.713 175.800 -0.002 0.000 1.088 547 F CA 0.606 58.605 58.000 -0.001 0.000 1.358 547 F CB 0.005 39.002 39.000 -0.004 0.000 1.040 547 F HN -0.151 nan 8.300 nan 0.000 0.505 548 I N 0.920 121.504 120.570 0.024 0.000 2.163 548 I HA -0.264 3.912 4.170 0.010 0.000 0.240 548 I C 2.246 178.294 176.117 -0.114 0.000 1.081 548 I CA 1.488 62.753 61.300 -0.059 0.000 1.353 548 I CB -1.250 36.765 38.000 0.025 0.000 1.054 548 I HN 0.171 nan 8.210 nan 0.000 0.407 549 K N 0.141 120.504 120.400 -0.061 0.000 2.097 549 K HA -0.230 4.096 4.320 0.010 0.000 0.206 549 K C 2.018 178.562 176.600 -0.093 0.000 1.049 549 K CA 1.235 57.487 56.287 -0.057 0.000 0.933 549 K CB -0.223 32.265 32.500 -0.021 0.000 0.717 549 K HN 0.418 nan 8.250 nan 0.000 0.442 550 Q N 0.892 120.616 119.800 -0.127 0.000 2.050 550 Q HA -0.180 4.166 4.340 0.010 0.000 0.202 550 Q C 1.841 177.715 176.000 -0.211 0.000 0.980 550 Q CA 1.302 57.017 55.803 -0.146 0.000 0.840 550 Q CB 0.201 28.857 28.738 -0.137 0.000 0.898 550 Q HN 0.213 nan 8.270 nan 0.000 0.424 551 Q N 0.104 119.685 119.800 -0.365 0.000 2.472 551 Q HA -0.052 4.294 4.340 0.010 0.000 0.208 551 Q C 1.728 177.608 176.000 -0.198 0.000 0.958 551 Q CA 0.453 56.049 55.803 -0.345 0.000 0.932 551 Q CB -0.022 28.358 28.738 -0.596 0.000 1.007 551 Q HN 0.390 nan 8.270 nan 0.000 0.508 552 R N 1.178 121.585 120.500 -0.155 0.000 2.127 552 R HA -0.156 4.190 4.340 0.010 0.000 0.238 552 R C 1.342 177.599 176.300 -0.071 0.000 1.134 552 R CA 1.397 57.442 56.100 -0.092 0.000 0.975 552 R CB 0.269 30.528 30.300 -0.068 0.000 0.865 552 R HN 0.301 nan 8.270 nan 0.000 0.447 553 E N 0.383 120.538 120.200 -0.075 0.000 2.051 553 E HA 0.029 4.385 4.350 0.010 0.000 0.189 553 E C 0.508 177.077 176.600 -0.052 0.000 0.979 553 E CA 0.350 56.718 56.400 -0.054 0.000 0.803 553 E CB -0.143 29.528 29.700 -0.049 0.000 0.761 553 E HN 0.366 nan 8.360 nan 0.000 0.451 554 A N 1.481 124.260 122.820 -0.068 0.000 2.602 554 A HA 0.028 4.354 4.320 0.010 0.000 0.256 554 A C 0.408 177.970 177.584 -0.037 0.000 0.956 554 A CA 1.496 53.499 52.037 -0.056 0.000 0.878 554 A CB -0.442 18.513 19.000 -0.075 0.000 0.834 554 A HN 0.246 nan 8.150 nan 0.000 0.473 555 K N 1.728 122.113 120.400 -0.025 0.000 2.432 555 K HA 0.622 4.948 4.320 0.010 0.000 0.226 555 K C -0.097 176.497 176.600 -0.010 0.000 1.057 555 K CA 0.318 56.596 56.287 -0.016 0.000 1.034 555 K CB -0.255 32.237 32.500 -0.012 0.000 1.561 555 K HN 2.069 nan 8.250 nan 0.000 0.492 556 I N 0.000 120.564 120.570 -0.009 0.000 2.984 556 I HA 0.000 4.176 4.170 0.010 0.000 0.288 556 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 556 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494