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 3bv4_1_A DATA FIRST_RESID 4 DATA SEQUENCE HPALTPEQKK ELSDIAHRIV APGKGILAAD ESTGSIAKRL QSIGTENTEE DATA SEQUENCE NRRFYRQLLL TADDRVNPCI GGVILFHETL YQKADDGRPF PQVIKSKGGV DATA SEQUENCE VGIKVDKGVV PLAGTNGETT TQGLVGLSER CAQYKKDGAD FAKWRCVLKI DATA SEQUENCE GEHTPSALAI MENANVLARY ASICQQNGIV PIVEPEILPD GDHDLKRCQY DATA SEQUENCE VTEKVLAAVY KALSDHHIYL EGTLLKPNMV TPGHACTQKY SHEEIAMATV DATA SEQUENCE TALRRTVPPA VTGVTFLSGG QSEEEASINL NAINKCPLLK PWALTFSYGR DATA SEQUENCE ALQASALKAW GGKKENLKAA QEEYVKRALA NSLACQGKYT S 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.290 175.328 -0.063 0.000 0.993 4 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 4 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 5 P HA 0.183 nan 4.420 nan 0.000 0.264 5 P C -0.414 176.885 177.300 -0.002 0.000 1.179 5 P CA -0.119 63.003 63.100 0.036 0.000 0.763 5 P CB 0.166 31.892 31.700 0.045 0.000 0.806 6 A N 3.317 126.113 122.820 -0.039 0.000 2.466 6 A HA 0.235 4.551 4.320 -0.006 0.000 0.238 6 A C 0.652 178.209 177.584 -0.046 0.000 1.074 6 A CA -0.441 51.569 52.037 -0.046 0.000 0.774 6 A CB -0.270 18.697 19.000 -0.053 0.000 1.015 6 A HN 0.584 nan 8.150 nan 0.000 0.498 7 L N 1.506 122.691 121.223 -0.063 0.000 2.439 7 L HA 0.291 4.627 4.340 -0.006 0.000 0.269 7 L C 1.328 178.134 176.870 -0.107 0.000 1.179 7 L CA -0.313 54.470 54.840 -0.095 0.000 0.828 7 L CB 0.544 42.512 42.059 -0.152 0.000 1.106 7 L HN 0.934 nan 8.230 nan 0.000 0.467 8 T N -1.100 113.397 114.554 -0.094 0.000 2.847 8 T HA 0.272 4.618 4.350 -0.006 0.000 0.279 8 T C -1.921 172.715 174.700 -0.107 0.000 0.984 8 T CA -1.752 60.299 62.100 -0.082 0.000 0.988 8 T CB 1.352 70.186 68.868 -0.057 0.000 1.040 8 T HN 0.329 nan 8.240 nan 0.000 0.528 9 P HA -0.078 nan 4.420 nan 0.000 0.216 9 P C 1.492 178.749 177.300 -0.071 0.000 1.150 9 P CA 0.982 64.033 63.100 -0.082 0.000 0.837 9 P CB 0.092 31.763 31.700 -0.049 0.000 0.786 10 E N -0.108 120.060 120.200 -0.053 0.000 2.051 10 E HA -0.248 4.098 4.350 -0.006 0.000 0.192 10 E C 2.003 178.579 176.600 -0.040 0.000 0.991 10 E CA 1.168 57.546 56.400 -0.036 0.000 0.799 10 E CB -0.252 29.432 29.700 -0.027 0.000 0.748 10 E HN 0.273 nan 8.360 nan 0.000 0.449 11 Q N 0.151 119.915 119.800 -0.060 0.000 2.084 11 Q HA -0.159 4.177 4.340 -0.006 0.000 0.202 11 Q C 2.198 178.150 176.000 -0.080 0.000 0.978 11 Q CA 1.432 57.200 55.803 -0.059 0.000 0.844 11 Q CB 0.010 28.706 28.738 -0.071 0.000 0.898 11 Q HN 0.177 nan 8.270 nan 0.000 0.426 12 K N 0.753 121.043 120.400 -0.183 0.000 2.057 12 K HA -0.148 4.169 4.320 -0.006 0.000 0.206 12 K C 2.067 178.670 176.600 0.004 0.000 1.050 12 K CA 0.983 57.077 56.287 -0.321 0.000 0.935 12 K CB -0.063 32.032 32.500 -0.676 0.000 0.715 12 K HN 0.027 nan 8.250 nan 0.000 0.439 13 K N 1.611 122.011 120.400 0.000 0.000 2.063 13 K HA -0.238 4.078 4.320 -0.006 0.000 0.208 13 K C 2.116 178.759 176.600 0.072 0.000 1.048 13 K CA 1.715 58.033 56.287 0.052 0.000 0.928 13 K CB 0.039 32.548 32.500 0.016 0.000 0.713 13 K HN 0.148 nan 8.250 nan 0.000 0.442 14 E N 0.605 120.835 120.200 0.051 0.000 2.058 14 E HA -0.216 4.130 4.350 -0.006 0.000 0.194 14 E C 2.066 178.723 176.600 0.096 0.000 0.997 14 E CA 1.308 57.743 56.400 0.059 0.000 0.801 14 E CB -0.100 29.623 29.700 0.039 0.000 0.746 14 E HN 0.330 nan 8.360 nan 0.000 0.450 15 L N 0.416 121.716 121.223 0.128 0.000 2.017 15 L HA -0.165 4.172 4.340 -0.006 0.000 0.208 15 L C 2.866 179.853 176.870 0.196 0.000 1.073 15 L CA 1.310 56.253 54.840 0.171 0.000 0.745 15 L CB -0.553 41.651 42.059 0.241 0.000 0.894 15 L HN 0.197 nan 8.230 nan 0.000 0.432 16 S N -0.384 115.483 115.700 0.277 0.000 2.368 16 S HA -0.200 4.267 4.470 -0.006 0.000 0.225 16 S C 1.642 176.410 174.600 0.279 0.000 1.030 16 S CA 1.581 59.949 58.200 0.281 0.000 0.999 16 S CB -0.224 63.152 63.200 0.294 0.000 0.844 16 S HN 0.388 nan 8.310 nan 0.000 0.459 17 D N 1.231 121.726 120.400 0.158 0.000 2.117 17 D HA -0.039 4.598 4.640 -0.006 0.000 0.197 17 D C 1.908 178.274 176.300 0.110 0.000 0.987 17 D CA 1.137 55.202 54.000 0.108 0.000 0.829 17 D CB -0.410 40.425 40.800 0.059 0.000 0.961 17 D HN 0.463 nan 8.370 nan 0.000 0.460 18 I N 1.216 121.842 120.570 0.094 0.000 2.179 18 I HA -0.266 3.901 4.170 -0.006 0.000 0.242 18 I C 2.521 178.646 176.117 0.013 0.000 1.088 18 I CA 1.107 62.445 61.300 0.064 0.000 1.357 18 I CB -0.269 37.781 38.000 0.083 0.000 1.051 18 I HN -0.076 nan 8.210 nan 0.000 0.409 19 A N 0.245 123.070 122.820 0.008 0.000 1.908 19 A HA -0.281 4.035 4.320 -0.006 0.000 0.218 19 A C 2.068 179.555 177.584 -0.162 0.000 1.181 19 A CA 2.014 53.984 52.037 -0.111 0.000 0.627 19 A CB -1.111 17.809 19.000 -0.133 0.000 0.818 19 A HN 0.457 nan 8.150 nan 0.000 0.445 20 H N -0.884 118.150 119.070 -0.060 0.000 2.423 20 H HA 0.015 4.567 4.556 -0.006 0.000 0.297 20 H C 2.322 177.611 175.328 -0.065 0.000 1.075 20 H CA 1.592 57.606 56.048 -0.057 0.000 1.342 20 H CB -0.028 29.715 29.762 -0.032 0.000 1.395 20 H HN 0.430 nan 8.280 nan 0.000 0.530 21 R N -0.017 120.513 120.500 0.049 0.000 2.092 21 R HA -0.062 4.275 4.340 -0.006 0.000 0.231 21 R C 2.094 178.355 176.300 -0.064 0.000 1.119 21 R CA 1.302 57.403 56.100 0.002 0.000 0.970 21 R CB -0.176 30.131 30.300 0.012 0.000 0.864 21 R HN 0.328 nan 8.270 nan 0.000 0.440 22 I N 0.627 121.118 120.570 -0.130 0.000 2.226 22 I HA -0.192 3.974 4.170 -0.006 0.000 0.245 22 I C 1.718 177.692 176.117 -0.239 0.000 1.100 22 I CA 1.170 62.333 61.300 -0.230 0.000 1.374 22 I CB -0.033 37.721 38.000 -0.408 0.000 1.057 22 I HN 0.056 nan 8.210 nan 0.000 0.413 23 V N -1.490 118.296 119.914 -0.214 0.000 3.099 23 V HA 0.545 4.661 4.120 -0.006 0.000 0.356 23 V C 0.833 176.854 176.094 -0.121 0.000 1.364 23 V CA -0.754 61.423 62.300 -0.205 0.000 1.229 23 V CB -1.033 30.656 31.823 -0.223 0.000 1.227 23 V HN 0.158 nan 8.190 nan 0.000 0.493 24 A N 1.505 124.276 122.820 -0.081 0.000 2.507 24 A HA 0.474 4.790 4.320 -0.006 0.000 0.235 24 A C -1.926 175.639 177.584 -0.032 0.000 1.070 24 A CA -0.728 51.292 52.037 -0.030 0.000 0.768 24 A CB -0.693 18.298 19.000 -0.015 0.000 1.011 24 A HN 0.506 nan 8.150 nan 0.000 0.502 25 P HA 0.121 nan 4.420 nan 0.000 0.259 25 P C 1.055 178.358 177.300 0.005 0.000 1.163 25 P CA 2.230 65.332 63.100 0.003 0.000 0.760 25 P CB 0.239 31.946 31.700 0.012 0.000 0.762 26 G N 2.055 110.867 108.800 0.019 0.000 2.205 26 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.261 26 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.261 26 G C 0.036 174.964 174.900 0.046 0.000 0.980 26 G CA -0.023 45.102 45.100 0.042 0.000 0.632 26 G HN 0.546 nan 8.290 nan 0.000 0.533 27 K N 0.202 120.585 120.400 -0.028 0.000 2.156 27 K HA 0.673 4.989 4.320 -0.006 0.000 0.250 27 K C 0.483 176.856 176.600 -0.378 0.000 0.955 27 K CA -0.181 56.042 56.287 -0.108 0.000 0.855 27 K CB 2.049 34.483 32.500 -0.110 0.000 1.101 27 K HN 0.369 nan 8.250 nan 0.000 0.434 28 G N 1.018 109.390 108.800 -0.713 0.000 2.921 28 G HA2 0.635 4.591 3.960 -0.006 0.000 0.291 28 G HA3 0.635 4.591 3.960 -0.006 0.000 0.291 28 G C -1.256 173.100 174.900 -0.907 0.000 1.370 28 G CA -0.802 43.326 45.100 -1.619 0.000 0.847 28 G HN 0.443 nan 8.290 nan 0.000 0.532 29 I N 0.340 120.437 120.570 -0.789 0.000 2.474 29 I HA 0.351 4.518 4.170 -0.006 0.000 0.294 29 I C -0.916 175.247 176.117 0.077 0.000 1.005 29 I CA -0.787 60.385 61.300 -0.214 0.000 1.113 29 I CB 2.137 40.043 38.000 -0.157 0.000 1.289 29 I HN 0.297 nan 8.210 nan 0.000 0.436 30 L N 6.807 128.121 121.223 0.152 0.000 2.260 30 L HA 0.603 4.939 4.340 -0.006 0.000 0.289 30 L C 0.101 177.049 176.870 0.129 0.000 1.057 30 L CA -0.048 54.910 54.840 0.198 0.000 0.811 30 L CB 0.890 43.048 42.059 0.165 0.000 1.184 30 L HN 0.670 nan 8.230 nan 0.000 0.429 31 A N 5.033 127.941 122.820 0.146 0.000 2.506 31 A HA 0.690 5.006 4.320 -0.006 0.000 0.320 31 A C 0.561 178.177 177.584 0.053 0.000 1.424 31 A CA 0.116 52.218 52.037 0.109 0.000 1.044 31 A CB -0.074 19.010 19.000 0.140 0.000 1.140 31 A HN 1.083 nan 8.150 nan 0.000 0.538 32 A N 2.984 125.804 122.820 -0.001 0.000 2.793 32 A HA 0.383 4.699 4.320 -0.006 0.000 0.301 32 A C 0.349 177.915 177.584 -0.029 0.000 1.172 32 A CA 0.028 52.036 52.037 -0.049 0.000 0.973 32 A CB -0.096 18.810 19.000 -0.156 0.000 1.164 32 A HN 0.709 nan 8.150 nan 0.000 0.542 33 D N -0.291 120.113 120.400 0.006 0.000 2.722 33 D HA 0.128 4.765 4.640 -0.006 0.000 0.239 33 D C -0.573 175.729 176.300 0.003 0.000 1.249 33 D CA -0.175 53.851 54.000 0.044 0.000 0.830 33 D CB 0.009 40.844 40.800 0.058 0.000 1.025 33 D HN 0.294 nan 8.370 nan 0.000 0.486 34 E N 0.931 121.087 120.200 -0.073 0.000 2.344 34 E HA 0.181 4.527 4.350 -0.006 0.000 0.270 34 E C 0.666 176.965 176.600 -0.501 0.000 1.021 34 E CA -0.249 56.041 56.400 -0.183 0.000 0.887 34 E CB 0.938 30.570 29.700 -0.115 0.000 0.997 34 E HN 0.295 nan 8.360 nan 0.000 0.429 35 S N 1.644 116.933 115.700 -0.685 0.000 2.626 35 S HA 0.077 4.543 4.470 -0.006 0.000 0.257 35 S C 1.076 175.258 174.600 -0.697 0.000 1.288 35 S CA -0.382 57.031 58.200 -1.313 0.000 0.980 35 S CB 0.849 63.623 63.200 -0.711 0.000 0.975 35 S HN 0.490 nan 8.310 nan 0.000 0.577 36 T N 1.034 115.263 114.554 -0.542 0.000 2.746 36 T HA 0.006 4.352 4.350 -0.006 0.000 0.267 36 T C 2.033 176.640 174.700 -0.155 0.000 1.039 36 T CA 1.647 63.610 62.100 -0.228 0.000 1.142 36 T CB -1.189 67.625 68.868 -0.090 0.000 0.866 36 T HN 0.840 nan 8.240 nan 0.000 0.444 37 G N 0.334 109.048 108.800 -0.144 0.000 2.422 37 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.218 37 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.218 37 G C 1.855 176.695 174.900 -0.100 0.000 1.146 37 G CA 1.195 46.239 45.100 -0.094 0.000 0.769 37 G HN 0.522 nan 8.290 nan 0.000 0.547 38 S N -0.014 115.603 115.700 -0.139 0.000 2.362 38 S HA -0.052 4.415 4.470 -0.006 0.000 0.221 38 S C 2.284 176.824 174.600 -0.100 0.000 1.032 38 S CA 0.973 59.104 58.200 -0.115 0.000 0.973 38 S CB -0.232 62.888 63.200 -0.134 0.000 0.849 38 S HN 0.185 nan 8.310 nan 0.000 0.465 39 I N 2.133 122.629 120.570 -0.125 0.000 2.614 39 I HA 0.065 4.231 4.170 -0.006 0.000 0.258 39 I C 2.190 178.267 176.117 -0.066 0.000 1.189 39 I CA 0.958 62.208 61.300 -0.084 0.000 1.462 39 I CB -0.754 37.197 38.000 -0.082 0.000 1.092 39 I HN 0.322 nan 8.210 nan 0.000 0.442 40 A N 0.429 123.208 122.820 -0.070 0.000 1.883 40 A HA -0.280 4.037 4.320 -0.006 0.000 0.217 40 A C 2.304 179.857 177.584 -0.051 0.000 1.186 40 A CA 2.160 54.166 52.037 -0.052 0.000 0.624 40 A CB -0.617 18.354 19.000 -0.050 0.000 0.822 40 A HN 0.456 nan 8.150 nan 0.000 0.444 41 K N -0.762 119.607 120.400 -0.052 0.000 2.148 41 K HA -0.048 4.268 4.320 -0.006 0.000 0.204 41 K C 2.233 178.803 176.600 -0.051 0.000 1.050 41 K CA 1.062 57.321 56.287 -0.048 0.000 0.942 41 K CB -0.099 32.375 32.500 -0.044 0.000 0.724 41 K HN 0.237 nan 8.250 nan 0.000 0.446 42 R N 0.450 120.917 120.500 -0.056 0.000 2.066 42 R HA -0.051 4.286 4.340 -0.006 0.000 0.232 42 R C 2.140 178.391 176.300 -0.081 0.000 1.131 42 R CA 1.089 57.151 56.100 -0.064 0.000 0.955 42 R CB -0.737 29.520 30.300 -0.070 0.000 0.851 42 R HN 0.138 nan 8.270 nan 0.000 0.432 43 L N 1.114 122.290 121.223 -0.079 0.000 2.141 43 L HA -0.118 4.218 4.340 -0.006 0.000 0.209 43 L C 2.433 179.245 176.870 -0.096 0.000 1.094 43 L CA 1.475 56.262 54.840 -0.089 0.000 0.763 43 L CB -0.761 41.267 42.059 -0.052 0.000 0.908 43 L HN 0.104 nan 8.230 nan 0.000 0.437 44 Q N -0.454 119.302 119.800 -0.073 0.000 2.230 44 Q HA -0.125 4.212 4.340 -0.006 0.000 0.202 44 Q C 2.342 178.299 176.000 -0.071 0.000 0.963 44 Q CA 1.539 57.300 55.803 -0.069 0.000 0.866 44 Q CB -0.267 28.440 28.738 -0.053 0.000 0.931 44 Q HN 0.590 nan 8.270 nan 0.000 0.452 45 S N -0.248 115.412 115.700 -0.067 0.000 2.447 45 S HA -0.110 4.356 4.470 -0.006 0.000 0.233 45 S C 1.446 176.003 174.600 -0.073 0.000 1.006 45 S CA 0.937 59.102 58.200 -0.059 0.000 0.957 45 S CB -0.604 62.568 63.200 -0.047 0.000 0.773 45 S HN 0.594 nan 8.310 nan 0.000 0.507 46 I N -2.868 117.640 120.570 -0.104 0.000 3.856 46 I HA 0.600 4.766 4.170 -0.006 0.000 0.330 46 I C 0.914 176.928 176.117 -0.171 0.000 1.546 46 I CA -0.314 60.904 61.300 -0.137 0.000 1.132 46 I CB -0.364 37.531 38.000 -0.173 0.000 1.157 46 I HN 0.197 nan 8.210 nan 0.000 0.440 47 G N 2.020 110.741 108.800 -0.132 0.000 2.395 47 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.300 47 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.300 47 G C -0.015 174.784 174.900 -0.168 0.000 0.998 47 G CA 0.826 45.849 45.100 -0.128 0.000 1.046 47 G HN 0.533 nan 8.290 nan 0.000 0.513 48 T N 0.633 115.075 114.554 -0.188 0.000 2.841 48 T HA 0.450 4.796 4.350 -0.006 0.000 0.283 48 T C -0.050 174.575 174.700 -0.125 0.000 1.000 48 T CA -0.782 61.185 62.100 -0.221 0.000 0.977 48 T CB 1.783 70.418 68.868 -0.389 0.000 0.979 48 T HN 0.244 nan 8.240 nan 0.000 0.446 49 E N 2.643 122.788 120.200 -0.092 0.000 2.415 49 E HA -0.004 4.343 4.350 -0.006 0.000 0.263 49 E C 0.136 176.731 176.600 -0.008 0.000 0.995 49 E CA -0.108 56.266 56.400 -0.043 0.000 0.915 49 E CB 0.366 30.048 29.700 -0.030 0.000 0.951 49 E HN 0.411 nan 8.360 nan 0.000 0.449 50 N N 2.757 121.455 118.700 -0.003 0.000 2.663 50 N HA 0.008 4.745 4.740 -0.006 0.000 0.250 50 N C -1.140 174.391 175.510 0.035 0.000 1.129 50 N CA -0.089 52.973 53.050 0.019 0.000 0.995 50 N CB 0.078 38.565 38.487 -0.001 0.000 1.324 50 N HN 0.364 nan 8.380 nan 0.000 0.512 51 T N -1.251 113.340 114.554 0.061 0.000 2.930 51 T HA 0.300 4.646 4.350 -0.006 0.000 0.290 51 T C 0.975 175.732 174.700 0.095 0.000 1.052 51 T CA -0.813 61.327 62.100 0.066 0.000 1.017 51 T CB 1.727 70.631 68.868 0.060 0.000 1.137 51 T HN 0.349 nan 8.240 nan 0.000 0.511 52 E N 0.063 120.317 120.200 0.090 0.000 2.118 52 E HA -0.246 4.101 4.350 -0.006 0.000 0.195 52 E C 1.725 178.409 176.600 0.139 0.000 0.992 52 E CA 1.567 58.032 56.400 0.109 0.000 0.804 52 E CB -0.004 29.753 29.700 0.095 0.000 0.741 52 E HN 0.755 nan 8.360 nan 0.000 0.458 53 E N 0.800 121.079 120.200 0.132 0.000 2.072 53 E HA -0.159 4.188 4.350 -0.006 0.000 0.191 53 E C 1.680 178.421 176.600 0.235 0.000 0.985 53 E CA 1.484 57.981 56.400 0.163 0.000 0.801 53 E CB -0.197 29.575 29.700 0.119 0.000 0.750 53 E HN 0.226 nan 8.360 nan 0.000 0.452 54 N N 0.275 119.113 118.700 0.231 0.000 2.244 54 N HA -0.062 4.674 4.740 -0.006 0.000 0.183 54 N C 1.704 177.455 175.510 0.400 0.000 1.016 54 N CA 0.816 54.086 53.050 0.366 0.000 0.866 54 N CB -0.154 38.517 38.487 0.307 0.000 0.980 54 N HN 0.194 nan 8.380 nan 0.000 0.430 55 R N 0.586 121.247 120.500 0.269 0.000 2.075 55 R HA 0.032 4.368 4.340 -0.006 0.000 0.232 55 R C 2.225 178.646 176.300 0.200 0.000 1.126 55 R CA 0.673 56.909 56.100 0.226 0.000 0.963 55 R CB -0.118 30.274 30.300 0.153 0.000 0.858 55 R HN 0.199 nan 8.270 nan 0.000 0.435 56 R N 0.137 120.776 120.500 0.232 0.000 2.075 56 R HA -0.148 4.189 4.340 -0.006 0.000 0.232 56 R C 2.053 178.498 176.300 0.242 0.000 1.126 56 R CA 1.409 57.677 56.100 0.280 0.000 0.963 56 R CB -0.274 30.195 30.300 0.281 0.000 0.858 56 R HN 0.135 nan 8.270 nan 0.000 0.435 57 F N 0.324 120.338 119.950 0.108 0.000 2.134 57 F HA -0.241 4.283 4.527 -0.006 0.000 0.299 57 F C 2.043 177.716 175.800 -0.211 0.000 1.097 57 F CA 1.518 59.531 58.000 0.023 0.000 1.264 57 F CB -0.485 38.583 39.000 0.114 0.000 1.001 57 F HN 0.081 nan 8.300 nan 0.000 0.479 58 Y N 0.960 121.053 120.300 -0.345 0.000 2.200 58 Y HA -0.158 4.388 4.550 -0.006 0.000 0.290 58 Y C 2.394 177.955 175.900 -0.565 0.000 1.137 58 Y CA 1.635 59.286 58.100 -0.749 0.000 1.163 58 Y CB -0.575 37.524 38.460 -0.601 0.000 0.988 58 Y HN -0.133 nan 8.280 nan 0.000 0.518 59 R N 0.489 120.655 120.500 -0.556 0.000 2.092 59 R HA -0.150 4.186 4.340 -0.006 0.000 0.231 59 R C 2.415 178.200 176.300 -0.859 0.000 1.119 59 R CA 1.635 57.280 56.100 -0.759 0.000 0.970 59 R CB -0.854 29.053 30.300 -0.654 0.000 0.864 59 R HN 0.600 nan 8.270 nan 0.000 0.440 60 Q N 0.286 119.699 119.800 -0.645 0.000 2.084 60 Q HA -0.146 4.190 4.340 -0.006 0.000 0.202 60 Q C 1.991 177.691 176.000 -0.499 0.000 0.978 60 Q CA 1.523 57.078 55.803 -0.414 0.000 0.844 60 Q CB -0.194 28.479 28.738 -0.108 0.000 0.898 60 Q HN 0.423 nan 8.270 nan 0.000 0.426 61 L N 0.254 121.063 121.223 -0.690 0.000 2.012 61 L HA -0.227 4.110 4.340 -0.006 0.000 0.210 61 L C 2.157 178.723 176.870 -0.507 0.000 1.073 61 L CA 1.330 55.794 54.840 -0.627 0.000 0.748 61 L CB -0.171 41.431 42.059 -0.763 0.000 0.891 61 L HN 0.348 nan 8.230 nan 0.000 0.431 62 L N -0.715 120.095 121.223 -0.687 0.000 2.044 62 L HA -0.207 4.130 4.340 -0.006 0.000 0.205 62 L C 2.491 179.093 176.870 -0.446 0.000 1.075 62 L CA 1.038 55.449 54.840 -0.715 0.000 0.747 62 L CB -0.482 41.005 42.059 -0.954 0.000 0.903 62 L HN 0.301 nan 8.230 nan 0.000 0.435 63 L N -0.403 120.561 121.223 -0.432 0.000 2.201 63 L HA -0.114 4.223 4.340 -0.006 0.000 0.212 63 L C 2.147 178.944 176.870 -0.122 0.000 1.105 63 L CA 1.503 56.186 54.840 -0.262 0.000 0.775 63 L CB -0.830 41.022 42.059 -0.346 0.000 0.913 63 L HN 0.440 nan 8.230 nan 0.000 0.440 64 T N -2.928 111.545 114.554 -0.135 0.000 3.186 64 T HA 0.465 4.812 4.350 -0.006 0.000 0.257 64 T C 0.747 175.427 174.700 -0.034 0.000 1.029 64 T CA -0.053 62.009 62.100 -0.064 0.000 0.916 64 T CB -0.034 68.794 68.868 -0.067 0.000 1.041 64 T HN 0.168 nan 8.240 nan 0.000 0.562 65 A N 2.466 125.287 122.820 0.002 0.000 2.455 65 A HA 0.418 4.734 4.320 -0.006 0.000 0.244 65 A C 0.594 178.196 177.584 0.030 0.000 1.099 65 A CA -0.214 51.856 52.037 0.055 0.000 0.786 65 A CB -0.235 18.886 19.000 0.203 0.000 1.051 65 A HN 0.753 nan 8.150 nan 0.000 0.508 66 D N -0.758 119.652 120.400 0.017 0.000 2.371 66 D HA 0.177 4.813 4.640 -0.006 0.000 0.242 66 D C 0.483 176.783 176.300 -0.000 0.000 1.218 66 D CA 0.201 54.204 54.000 0.006 0.000 0.945 66 D CB 0.249 41.050 40.800 0.003 0.000 1.137 66 D HN 0.540 nan 8.370 nan 0.000 0.464 67 D N -0.687 119.713 120.400 0.000 0.000 2.411 67 D HA -0.200 4.436 4.640 -0.006 0.000 0.226 67 D C 1.427 177.721 176.300 -0.010 0.000 0.988 67 D CA 0.697 54.696 54.000 -0.001 0.000 0.938 67 D CB -0.247 40.554 40.800 0.002 0.000 0.883 67 D HN 0.384 nan 8.370 nan 0.000 0.525 68 R N -0.045 120.442 120.500 -0.021 0.000 2.193 68 R HA -0.045 4.292 4.340 -0.006 0.000 0.229 68 R C 2.054 178.324 176.300 -0.050 0.000 1.110 68 R CA 1.221 57.301 56.100 -0.033 0.000 0.988 68 R CB -0.156 30.118 30.300 -0.042 0.000 0.871 68 R HN 0.414 nan 8.270 nan 0.000 0.458 69 V N -1.765 118.114 119.914 -0.058 0.000 3.406 69 V HA -0.001 4.115 4.120 -0.006 0.000 0.263 69 V C 1.207 177.291 176.094 -0.016 0.000 1.172 69 V CA 0.927 63.183 62.300 -0.073 0.000 1.140 69 V CB -0.256 31.505 31.823 -0.103 0.000 0.784 69 V HN 0.075 nan 8.190 nan 0.000 0.467 70 N N 2.543 121.241 118.700 -0.004 0.000 2.036 70 N HA -0.087 4.649 4.740 -0.006 0.000 0.195 70 N C -0.386 175.129 175.510 0.008 0.000 1.037 70 N CA 2.438 55.493 53.050 0.008 0.000 0.855 70 N CB -1.705 36.786 38.487 0.007 0.000 1.033 70 N HN 0.519 nan 8.380 nan 0.000 0.423 71 P HA 0.156 nan 4.420 nan 0.000 0.245 71 P C 0.403 177.714 177.300 0.019 0.000 1.212 71 P CA 0.658 63.763 63.100 0.008 0.000 0.774 71 P CB 0.043 31.747 31.700 0.006 0.000 0.999 72 C N -0.738 118.580 119.300 0.029 0.000 2.611 72 C HA 0.260 4.716 4.460 -0.006 0.000 0.282 72 C C 1.130 176.192 174.990 0.120 0.000 1.321 72 C CA -0.117 58.951 59.018 0.084 0.000 1.747 72 C CB -0.262 27.510 27.740 0.053 0.000 2.124 72 C HN 0.083 nan 8.230 nan 0.000 0.531 73 I N 2.203 122.810 120.570 0.063 0.000 2.330 73 I HA 0.275 4.441 4.170 -0.006 0.000 0.286 73 I C 1.299 177.411 176.117 -0.008 0.000 1.025 73 I CA 0.208 61.538 61.300 0.049 0.000 1.197 73 I CB 0.298 38.357 38.000 0.100 0.000 1.358 73 I HN 0.263 nan 8.210 nan 0.000 0.467 74 G N 4.604 113.355 108.800 -0.082 0.000 2.603 74 G HA2 0.319 4.276 3.960 -0.006 0.000 0.214 74 G HA3 0.319 4.276 3.960 -0.006 0.000 0.214 74 G C 0.622 175.484 174.900 -0.064 0.000 1.140 74 G CA 0.321 45.368 45.100 -0.088 0.000 0.800 74 G HN 0.700 nan 8.290 nan 0.000 0.533 75 G N -1.436 107.335 108.800 -0.049 0.000 2.698 75 G HA2 0.487 4.443 3.960 -0.006 0.000 0.293 75 G HA3 0.487 4.443 3.960 -0.006 0.000 0.293 75 G C -2.099 172.907 174.900 0.176 0.000 1.437 75 G CA -0.391 44.765 45.100 0.093 0.000 0.852 75 G HN 0.344 nan 8.290 nan 0.000 0.499 76 V N 1.602 121.680 119.914 0.273 0.000 2.525 76 V HA 0.419 4.535 4.120 -0.006 0.000 0.299 76 V C -0.184 175.956 176.094 0.077 0.000 1.034 76 V CA -0.576 61.808 62.300 0.139 0.000 0.863 76 V CB 1.498 33.334 31.823 0.022 0.000 0.999 76 V HN 0.677 nan 8.190 nan 0.000 0.423 77 I N 5.797 126.412 120.570 0.075 0.000 2.342 77 I HA 0.454 4.620 4.170 -0.006 0.000 0.291 77 I C -0.348 175.713 176.117 -0.093 0.000 1.010 77 I CA -0.173 61.090 61.300 -0.062 0.000 1.308 77 I CB 0.925 38.957 38.000 0.054 0.000 1.400 77 I HN 0.348 nan 8.210 nan 0.000 0.488 78 L N 5.245 126.371 121.223 -0.163 0.000 2.303 78 L HA 0.534 4.870 4.340 -0.006 0.000 0.266 78 L C -0.503 176.332 176.870 -0.057 0.000 1.011 78 L CA -0.804 53.967 54.840 -0.116 0.000 0.818 78 L CB 1.979 43.940 42.059 -0.165 0.000 1.326 78 L HN 0.397 nan 8.230 nan 0.000 0.435 79 F N 0.732 120.590 119.950 -0.154 0.000 2.377 79 F HA 0.229 4.752 4.527 -0.006 0.000 0.328 79 F C 1.816 177.529 175.800 -0.144 0.000 1.094 79 F CA -0.452 57.469 58.000 -0.132 0.000 1.093 79 F CB 0.670 39.591 39.000 -0.131 0.000 1.214 79 F HN 0.601 nan 8.300 nan 0.000 0.518 80 H N 2.111 120.667 119.070 -0.856 0.000 2.390 80 H HA -0.199 4.353 4.556 -0.006 0.000 0.298 80 H C 1.499 176.734 175.328 -0.155 0.000 1.106 80 H CA 1.987 57.739 56.048 -0.494 0.000 1.297 80 H CB -0.652 28.901 29.762 -0.350 0.000 1.375 80 H HN 0.861 nan 8.280 nan 0.000 0.509 81 E N 1.188 121.012 120.200 -0.627 0.000 2.058 81 E HA -0.154 4.192 4.350 -0.006 0.000 0.194 81 E C 1.838 178.495 176.600 0.094 0.000 0.997 81 E CA 2.171 58.514 56.400 -0.095 0.000 0.801 81 E CB 0.042 29.776 29.700 0.057 0.000 0.746 81 E HN 0.554 nan 8.360 nan 0.000 0.450 82 T N 1.464 116.070 114.554 0.086 0.000 2.833 82 T HA -0.145 4.201 4.350 -0.006 0.000 0.269 82 T C 1.750 176.515 174.700 0.107 0.000 1.054 82 T CA 0.923 63.111 62.100 0.147 0.000 1.135 82 T CB -0.221 68.676 68.868 0.049 0.000 0.869 82 T HN 0.126 nan 8.240 nan 0.000 0.466 83 L N 0.236 121.396 121.223 -0.105 0.000 2.191 83 L HA -0.022 4.314 4.340 -0.006 0.000 0.212 83 L C 1.125 177.727 176.870 -0.447 0.000 1.103 83 L CA 1.607 56.248 54.840 -0.331 0.000 0.769 83 L CB -0.471 41.232 42.059 -0.594 0.000 0.908 83 L HN 0.282 nan 8.230 nan 0.000 0.438 84 Y N -1.227 119.106 120.300 0.055 0.000 2.507 84 Y HA 0.325 4.871 4.550 -0.006 0.000 0.254 84 Y C 0.885 176.783 175.900 -0.004 0.000 1.171 84 Y CA -0.601 57.519 58.100 0.033 0.000 1.238 84 Y CB -0.167 38.323 38.460 0.049 0.000 1.148 84 Y HN 0.238 nan 8.280 nan 0.000 0.525 85 Q N 0.498 120.345 119.800 0.078 0.000 2.193 85 Q HA 0.473 4.809 4.340 -0.006 0.000 0.246 85 Q C -0.530 175.174 176.000 -0.494 0.000 0.959 85 Q CA -0.760 54.995 55.803 -0.081 0.000 0.904 85 Q CB 1.685 30.480 28.738 0.096 0.000 1.238 85 Q HN 0.122 nan 8.270 nan 0.000 0.469 86 K N -0.061 119.969 120.400 -0.617 0.000 2.385 86 K HA 0.659 4.975 4.320 -0.006 0.000 0.248 86 K C -1.031 175.070 176.600 -0.831 0.000 0.955 86 K CA -0.706 55.153 56.287 -0.713 0.000 0.816 86 K CB 1.941 34.258 32.500 -0.304 0.000 1.250 86 K HN 0.637 nan 8.250 nan 0.000 0.434 87 A N 0.755 123.191 122.820 -0.641 0.000 2.280 87 A HA 0.102 4.418 4.320 -0.006 0.000 0.268 87 A C 0.380 177.899 177.584 -0.108 0.000 1.111 87 A CA -0.161 51.734 52.037 -0.236 0.000 0.814 87 A CB 0.068 19.053 19.000 -0.025 0.000 1.093 87 A HN 0.827 nan 8.150 nan 0.000 0.498 88 D N 0.202 120.596 120.400 -0.009 0.000 2.221 88 D HA -0.145 4.492 4.640 -0.006 0.000 0.204 88 D C 0.845 177.144 176.300 -0.001 0.000 0.982 88 D CA 1.750 55.761 54.000 0.017 0.000 0.857 88 D CB -0.122 40.716 40.800 0.063 0.000 0.934 88 D HN 0.716 nan 8.370 nan 0.000 0.475 89 D N -0.974 119.419 120.400 -0.011 0.000 2.319 89 D HA 0.099 4.735 4.640 -0.006 0.000 0.230 89 D C 1.513 177.797 176.300 -0.027 0.000 1.094 89 D CA 0.680 54.673 54.000 -0.010 0.000 0.856 89 D CB -0.098 40.701 40.800 -0.002 0.000 0.915 89 D HN 0.211 nan 8.370 nan 0.000 0.517 90 G N 0.467 109.236 108.800 -0.051 0.000 2.199 90 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.254 90 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.254 90 G C 0.300 175.151 174.900 -0.081 0.000 0.982 90 G CA -0.105 44.958 45.100 -0.063 0.000 0.632 90 G HN 0.457 nan 8.290 nan 0.000 0.529 91 R N 1.250 121.700 120.500 -0.083 0.000 2.347 91 R HA 0.373 4.709 4.340 -0.006 0.000 0.304 91 R C -2.435 173.777 176.300 -0.146 0.000 1.072 91 R CA -1.543 54.511 56.100 -0.077 0.000 0.980 91 R CB 0.530 30.810 30.300 -0.035 0.000 0.986 91 R HN 0.143 nan 8.270 nan 0.000 0.448 92 P HA -0.061 nan 4.420 nan 0.000 0.269 92 P C 0.192 177.439 177.300 -0.089 0.000 1.209 92 P CA 0.090 63.099 63.100 -0.151 0.000 0.776 92 P CB 0.357 32.018 31.700 -0.066 0.000 0.876 93 F N 3.365 123.278 119.950 -0.061 0.000 2.161 93 F HA -0.098 4.425 4.527 -0.006 0.000 0.300 93 F C -0.540 175.209 175.800 -0.084 0.000 1.089 93 F CA 1.601 59.553 58.000 -0.080 0.000 1.282 93 F CB -2.586 36.355 39.000 -0.099 0.000 1.010 93 F HN 0.439 nan 8.300 nan 0.000 0.485 94 P HA -0.205 nan 4.420 nan 0.000 0.217 94 P C 1.700 179.014 177.300 0.023 0.000 1.150 94 P CA 1.565 64.674 63.100 0.013 0.000 0.832 94 P CB -0.145 31.532 31.700 -0.039 0.000 0.787 95 Q N -0.198 119.616 119.800 0.024 0.000 2.079 95 Q HA -0.122 4.214 4.340 -0.006 0.000 0.200 95 Q C 1.870 177.890 176.000 0.033 0.000 0.974 95 Q CA 1.473 57.288 55.803 0.020 0.000 0.840 95 Q CB -0.462 28.280 28.738 0.006 0.000 0.898 95 Q HN 0.010 nan 8.270 nan 0.000 0.430 96 V N 1.056 121.007 119.914 0.061 0.000 2.287 96 V HA -0.304 3.813 4.120 -0.006 0.000 0.248 96 V C 2.277 178.397 176.094 0.042 0.000 1.053 96 V CA 1.811 64.152 62.300 0.067 0.000 1.027 96 V CB -0.514 31.393 31.823 0.140 0.000 0.646 96 V HN 0.397 nan 8.190 nan 0.000 0.447 97 I N -0.406 120.187 120.570 0.038 0.000 2.179 97 I HA -0.259 3.908 4.170 -0.006 0.000 0.242 97 I C 2.544 178.677 176.117 0.027 0.000 1.088 97 I CA 1.720 63.032 61.300 0.020 0.000 1.357 97 I CB -0.416 37.589 38.000 0.008 0.000 1.051 97 I HN 0.254 nan 8.210 nan 0.000 0.409 98 K N 0.273 120.689 120.400 0.027 0.000 2.148 98 K HA -0.079 4.237 4.320 -0.006 0.000 0.204 98 K C 2.093 178.707 176.600 0.023 0.000 1.050 98 K CA 1.334 57.637 56.287 0.027 0.000 0.942 98 K CB -0.167 32.347 32.500 0.024 0.000 0.724 98 K HN 0.149 nan 8.250 nan 0.000 0.446 99 S N 0.958 116.671 115.700 0.021 0.000 2.515 99 S HA -0.020 4.446 4.470 -0.006 0.000 0.231 99 S C 1.041 175.652 174.600 0.017 0.000 0.987 99 S CA 0.971 59.181 58.200 0.018 0.000 0.936 99 S CB 0.050 63.260 63.200 0.017 0.000 0.766 99 S HN 0.254 nan 8.310 nan 0.000 0.528 100 K N 0.122 120.534 120.400 0.020 0.000 2.399 100 K HA 0.285 4.602 4.320 -0.006 0.000 0.204 100 K C 1.043 177.654 176.600 0.020 0.000 1.023 100 K CA 0.297 56.595 56.287 0.019 0.000 1.127 100 K CB 0.714 33.228 32.500 0.022 0.000 0.856 100 K HN 0.288 nan 8.250 nan 0.000 0.514 101 G N 0.977 109.789 108.800 0.020 0.000 2.157 101 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.248 101 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.248 101 G C 0.335 175.249 174.900 0.023 0.000 0.979 101 G CA -0.137 44.975 45.100 0.019 0.000 0.650 101 G HN 0.475 nan 8.290 nan 0.000 0.529 102 G N -1.007 107.812 108.800 0.031 0.000 2.451 102 G HA2 0.665 4.622 3.960 -0.006 0.000 0.303 102 G HA3 0.665 4.622 3.960 -0.006 0.000 0.303 102 G C -0.082 174.858 174.900 0.068 0.000 1.166 102 G CA 0.006 45.133 45.100 0.045 0.000 0.884 102 G HN 0.884 nan 8.290 nan 0.000 0.514 103 V N 0.799 120.779 119.914 0.110 0.000 2.481 103 V HA 0.278 4.395 4.120 -0.006 0.000 0.286 103 V C 0.289 176.541 176.094 0.264 0.000 1.042 103 V CA -0.653 61.756 62.300 0.181 0.000 0.928 103 V CB 1.593 33.542 31.823 0.210 0.000 0.986 103 V HN 0.469 nan 8.190 nan 0.000 0.462 104 V N 3.846 123.835 119.914 0.124 0.000 2.461 104 V HA 0.656 4.773 4.120 -0.006 0.000 0.275 104 V C 0.799 176.645 176.094 -0.413 0.000 1.047 104 V CA 0.111 62.375 62.300 -0.061 0.000 0.955 104 V CB 1.163 32.933 31.823 -0.088 0.000 0.988 104 V HN 1.021 nan 8.190 nan 0.000 0.471 105 G N 3.699 111.976 108.800 -0.872 0.000 2.473 105 G HA2 0.738 4.694 3.960 -0.006 0.000 0.321 105 G HA3 0.738 4.694 3.960 -0.006 0.000 0.321 105 G C -1.555 172.884 174.900 -0.768 0.000 1.200 105 G CA -0.555 43.517 45.100 -1.713 0.000 0.963 105 G HN 0.601 nan 8.290 nan 0.000 0.483 106 I N -0.040 120.173 120.570 -0.594 0.000 2.534 106 I HA 0.412 4.578 4.170 -0.006 0.000 0.288 106 I C -0.221 175.757 176.117 -0.232 0.000 1.077 106 I CA -1.144 59.904 61.300 -0.421 0.000 1.051 106 I CB 1.982 39.620 38.000 -0.604 0.000 1.234 106 I HN 0.373 nan 8.210 nan 0.000 0.425 107 K N 6.307 126.616 120.400 -0.152 0.000 2.368 107 K HA 0.296 4.612 4.320 -0.006 0.000 0.282 107 K C 0.325 176.907 176.600 -0.029 0.000 1.035 107 K CA 0.193 56.458 56.287 -0.037 0.000 0.973 107 K CB 0.940 33.461 32.500 0.035 0.000 0.957 107 K HN 0.635 nan 8.250 nan 0.000 0.474 108 V N -0.033 119.910 119.914 0.048 0.000 3.477 108 V HA 0.100 4.216 4.120 -0.006 0.000 0.297 108 V C 0.115 176.196 176.094 -0.021 0.000 1.433 108 V CA -0.092 62.294 62.300 0.143 0.000 1.052 108 V CB -0.422 31.627 31.823 0.376 0.000 0.895 108 V HN 0.791 nan 8.190 nan 0.000 0.438 109 D N 0.450 120.621 120.400 -0.381 0.000 2.354 109 D HA 0.295 4.931 4.640 -0.006 0.000 0.247 109 D C 0.212 176.231 176.300 -0.468 0.000 1.138 109 D CA -0.492 52.900 54.000 -1.014 0.000 0.958 109 D CB 0.976 40.724 40.800 -1.753 0.000 1.144 109 D HN 0.171 nan 8.370 nan 0.000 0.458 110 K N 0.513 120.658 120.400 -0.424 0.000 2.726 110 K HA 0.444 4.760 4.320 -0.006 0.000 0.209 110 K C -0.029 176.485 176.600 -0.143 0.000 1.082 110 K CA -0.348 55.840 56.287 -0.164 0.000 1.081 110 K CB 0.593 33.047 32.500 -0.076 0.000 0.830 110 K HN 0.742 nan 8.250 nan 0.000 0.470 111 G N 0.704 109.373 108.800 -0.218 0.000 2.699 111 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.686 111 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.686 111 G C -0.441 174.379 174.900 -0.133 0.000 1.301 111 G CA -0.601 44.410 45.100 -0.148 0.000 0.816 111 G HN 0.180 nan 8.290 nan 0.000 0.595 112 V N -1.387 118.475 119.914 -0.087 0.000 2.686 112 V HA 0.900 5.017 4.120 -0.006 0.000 0.295 112 V C 0.942 177.022 176.094 -0.023 0.000 1.057 112 V CA 0.162 62.434 62.300 -0.048 0.000 1.012 112 V CB 1.054 32.857 31.823 -0.034 0.000 1.006 112 V HN 2.316 nan 8.190 nan 0.000 0.477 113 V N 0.365 120.277 119.914 -0.002 0.000 3.114 113 V HA 0.768 4.885 4.120 -0.006 0.000 0.308 113 V C -2.986 173.116 176.094 0.014 0.000 1.168 113 V CA -2.684 59.620 62.300 0.006 0.000 1.015 113 V CB 1.676 33.507 31.823 0.013 0.000 1.050 113 V HN 0.763 nan 8.190 nan 0.000 0.433 114 P HA 0.269 nan 4.420 nan 0.000 0.268 114 P C -0.680 176.632 177.300 0.021 0.000 1.205 114 P CA -0.000 63.109 63.100 0.016 0.000 0.771 114 P CB 0.441 32.148 31.700 0.013 0.000 0.858 115 L N 2.845 124.081 121.223 0.022 0.000 2.259 115 L HA 0.463 4.799 4.340 -0.006 0.000 0.288 115 L C 0.241 177.124 176.870 0.021 0.000 1.051 115 L CA -0.872 53.983 54.840 0.025 0.000 0.824 115 L CB 0.353 42.428 42.059 0.027 0.000 1.206 115 L HN 0.422 nan 8.230 nan 0.000 0.429 116 A N 3.399 126.231 122.820 0.020 0.000 2.584 116 A HA 0.349 4.666 4.320 -0.006 0.000 0.239 116 A C 1.349 178.943 177.584 0.017 0.000 1.043 116 A CA 0.932 52.979 52.037 0.018 0.000 0.756 116 A CB -0.098 18.912 19.000 0.017 0.000 0.963 116 A HN 1.331 nan 8.150 nan 0.000 0.511 117 G N 1.457 110.266 108.800 0.015 0.000 2.225 117 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.254 117 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.254 117 G C 0.696 175.605 174.900 0.015 0.000 0.988 117 G CA 1.185 46.293 45.100 0.014 0.000 0.625 117 G HN 2.176 nan 8.290 nan 0.000 0.527 118 T N -2.035 112.530 114.554 0.018 0.000 2.862 118 T HA 0.498 4.844 4.350 -0.006 0.000 0.276 118 T C 0.274 174.989 174.700 0.024 0.000 0.974 118 T CA 0.117 62.230 62.100 0.022 0.000 0.966 118 T CB 1.610 70.492 68.868 0.024 0.000 1.072 118 T HN 0.364 nan 8.240 nan 0.000 0.538 119 N N -0.083 118.636 118.700 0.031 0.000 2.868 119 N HA 0.354 5.091 4.740 -0.006 0.000 0.252 119 N C 1.150 176.677 175.510 0.029 0.000 1.130 119 N CA 0.126 53.197 53.050 0.034 0.000 1.026 119 N CB -0.764 37.753 38.487 0.050 0.000 1.335 119 N HN 1.125 nan 8.380 nan 0.000 0.516 120 G N 1.545 110.358 108.800 0.022 0.000 2.168 120 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.257 120 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.257 120 G C -0.111 174.799 174.900 0.017 0.000 0.997 120 G CA 0.197 45.308 45.100 0.017 0.000 0.708 120 G HN 0.609 nan 8.290 nan 0.000 0.520 121 E N 0.157 120.369 120.200 0.020 0.000 2.314 121 E HA 0.597 4.944 4.350 -0.006 0.000 0.262 121 E C 0.754 177.365 176.600 0.019 0.000 1.093 121 E CA 0.219 56.631 56.400 0.020 0.000 0.908 121 E CB 0.949 30.663 29.700 0.023 0.000 1.091 121 E HN 0.437 nan 8.360 nan 0.000 0.425 122 T N -1.993 112.573 114.554 0.020 0.000 2.888 122 T HA 0.589 4.935 4.350 -0.006 0.000 0.288 122 T C -0.192 174.528 174.700 0.034 0.000 1.063 122 T CA -0.764 61.350 62.100 0.023 0.000 1.010 122 T CB 2.004 70.882 68.868 0.016 0.000 1.214 122 T HN 0.393 nan 8.240 nan 0.000 0.533 123 T N -0.720 113.860 114.554 0.042 0.000 2.804 123 T HA 0.693 5.039 4.350 -0.006 0.000 0.290 123 T C -1.297 173.451 174.700 0.079 0.000 1.099 123 T CA -0.460 61.681 62.100 0.069 0.000 1.011 123 T CB 1.728 70.638 68.868 0.070 0.000 1.291 123 T HN 0.856 nan 8.240 nan 0.000 0.523 124 T N 2.148 116.791 114.554 0.148 0.000 2.861 124 T HA 0.529 4.875 4.350 -0.006 0.000 0.287 124 T C -0.716 174.106 174.700 0.203 0.000 1.003 124 T CA -0.724 61.448 62.100 0.121 0.000 0.977 124 T CB 1.506 70.450 68.868 0.128 0.000 0.996 124 T HN 0.711 nan 8.240 nan 0.000 0.448 125 Q N 1.094 120.924 119.800 0.050 0.000 2.193 125 Q HA 0.710 5.047 4.340 -0.006 0.000 0.246 125 Q C 0.538 176.556 176.000 0.031 0.000 0.959 125 Q CA -0.762 55.100 55.803 0.098 0.000 0.904 125 Q CB 1.400 30.164 28.738 0.043 0.000 1.238 125 Q HN 0.874 nan 8.270 nan 0.000 0.469 126 G N 0.332 109.246 108.800 0.191 0.000 2.425 126 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.177 126 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.177 126 G C 0.519 175.672 174.900 0.422 0.000 0.999 126 G CA 0.047 45.266 45.100 0.199 0.000 0.723 126 G HN 0.529 nan 8.290 nan 0.000 0.491 127 L N 1.003 122.496 121.223 0.451 0.000 2.201 127 L HA 0.083 4.419 4.340 -0.006 0.000 0.212 127 L C 1.421 178.389 176.870 0.162 0.000 1.105 127 L CA 0.662 55.659 54.840 0.262 0.000 0.775 127 L CB -0.226 41.911 42.059 0.130 0.000 0.913 127 L HN 0.133 nan 8.230 nan 0.000 0.440 128 V N 1.179 121.173 119.914 0.135 0.000 2.485 128 V HA 0.168 4.285 4.120 -0.006 0.000 0.287 128 V C 1.298 177.435 176.094 0.071 0.000 1.022 128 V CA 1.019 63.369 62.300 0.083 0.000 1.067 128 V CB 0.169 32.030 31.823 0.063 0.000 0.967 128 V HN 0.636 nan 8.190 nan 0.000 0.479 129 G N 4.174 113.004 108.800 0.050 0.000 2.179 129 G HA2 -0.289 3.668 3.960 -0.006 0.000 0.260 129 G HA3 -0.289 3.668 3.960 -0.006 0.000 0.260 129 G C 0.605 175.524 174.900 0.031 0.000 0.977 129 G CA 0.450 45.564 45.100 0.024 0.000 0.641 129 G HN 0.780 nan 8.290 nan 0.000 0.533 130 L N 1.472 122.746 121.223 0.085 0.000 2.042 130 L HA 0.098 4.435 4.340 -0.006 0.000 0.210 130 L C 2.726 179.636 176.870 0.066 0.000 1.076 130 L CA 3.230 58.144 54.840 0.123 0.000 0.749 130 L CB -0.836 41.346 42.059 0.204 0.000 0.893 130 L HN 0.400 nan 8.230 nan 0.000 0.432 131 S N -0.997 114.727 115.700 0.040 0.000 2.368 131 S HA -0.264 4.202 4.470 -0.006 0.000 0.225 131 S C 2.068 176.651 174.600 -0.029 0.000 1.030 131 S CA 1.580 59.785 58.200 0.007 0.000 0.999 131 S CB -0.359 62.843 63.200 0.004 0.000 0.844 131 S HN 0.663 nan 8.310 nan 0.000 0.459 132 E N 0.283 120.457 120.200 -0.042 0.000 2.072 132 E HA -0.137 4.209 4.350 -0.006 0.000 0.191 132 E C 2.388 178.895 176.600 -0.154 0.000 0.985 132 E CA 0.795 57.146 56.400 -0.081 0.000 0.801 132 E CB -0.061 29.595 29.700 -0.073 0.000 0.750 132 E HN 0.453 nan 8.360 nan 0.000 0.452 133 R N -0.076 120.310 120.500 -0.190 0.000 2.081 133 R HA -0.122 4.215 4.340 -0.006 0.000 0.235 133 R C 2.600 178.622 176.300 -0.463 0.000 1.131 133 R CA 1.390 57.221 56.100 -0.447 0.000 0.960 133 R CB -0.598 29.503 30.300 -0.332 0.000 0.856 133 R HN 0.337 nan 8.270 nan 0.000 0.436 134 C N 0.323 119.561 119.300 -0.104 0.000 2.432 134 C HA -0.097 4.360 4.460 -0.006 0.000 0.277 134 C C 3.000 177.992 174.990 0.003 0.000 1.249 134 C CA 0.875 59.920 59.018 0.044 0.000 1.725 134 C CB -1.004 26.781 27.740 0.074 0.000 2.028 134 C HN 0.600 nan 8.230 nan 0.000 0.477 135 A N -0.244 122.548 122.820 -0.046 0.000 1.908 135 A HA -0.265 4.052 4.320 -0.006 0.000 0.218 135 A C 2.049 179.611 177.584 -0.036 0.000 1.181 135 A CA 2.248 54.264 52.037 -0.035 0.000 0.627 135 A CB -0.707 18.264 19.000 -0.049 0.000 0.818 135 A HN 0.609 nan 8.150 nan 0.000 0.445 136 Q N -1.279 118.456 119.800 -0.108 0.000 2.046 136 Q HA -0.163 4.174 4.340 -0.006 0.000 0.200 136 Q C 1.752 177.773 176.000 0.034 0.000 0.975 136 Q CA 1.972 57.723 55.803 -0.087 0.000 0.836 136 Q CB -0.531 28.086 28.738 -0.201 0.000 0.896 136 Q HN 0.696 nan 8.270 nan 0.000 0.428 137 Y N 0.231 120.562 120.300 0.052 0.000 2.224 137 Y HA -0.106 4.440 4.550 -0.006 0.000 0.289 137 Y C 2.157 178.055 175.900 -0.004 0.000 1.146 137 Y CA 1.368 59.481 58.100 0.021 0.000 1.182 137 Y CB -0.632 37.827 38.460 -0.002 0.000 0.983 137 Y HN 0.121 nan 8.280 nan 0.000 0.524 138 K N 0.999 121.491 120.400 0.153 0.000 2.026 138 K HA -0.153 4.163 4.320 -0.006 0.000 0.208 138 K C 1.866 178.505 176.600 0.066 0.000 1.048 138 K CA 1.642 57.981 56.287 0.087 0.000 0.929 138 K CB -0.192 32.343 32.500 0.059 0.000 0.713 138 K HN 0.143 nan 8.250 nan 0.000 0.439 139 K N 0.153 120.590 120.400 0.063 0.000 2.097 139 K HA -0.101 4.215 4.320 -0.006 0.000 0.206 139 K C 0.666 177.306 176.600 0.067 0.000 1.049 139 K CA 1.471 57.790 56.287 0.053 0.000 0.933 139 K CB -0.022 32.505 32.500 0.045 0.000 0.717 139 K HN 0.219 nan 8.250 nan 0.000 0.442 140 D N -0.850 119.608 120.400 0.097 0.000 2.325 140 D HA 0.078 4.714 4.640 -0.006 0.000 0.234 140 D C 0.862 177.165 176.300 0.005 0.000 1.122 140 D CA 0.557 54.608 54.000 0.084 0.000 0.850 140 D CB 0.846 41.751 40.800 0.174 0.000 0.921 140 D HN 0.427 nan 8.370 nan 0.000 0.513 141 G N 0.104 108.912 108.800 0.013 0.000 2.218 141 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.216 141 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.216 141 G C 0.517 175.400 174.900 -0.029 0.000 0.994 141 G CA -0.055 45.037 45.100 -0.013 0.000 0.637 141 G HN 0.566 nan 8.290 nan 0.000 0.505 142 A N 0.225 123.024 122.820 -0.035 0.000 2.331 142 A HA 0.657 4.973 4.320 -0.006 0.000 0.283 142 A C 0.666 178.247 177.584 -0.005 0.000 1.142 142 A CA 0.479 52.469 52.037 -0.078 0.000 0.812 142 A CB 0.556 19.473 19.000 -0.138 0.000 1.074 142 A HN 0.114 nan 8.150 nan 0.000 0.497 143 D N 0.255 120.666 120.400 0.018 0.000 2.479 143 D HA 0.207 4.844 4.640 -0.006 0.000 0.216 143 D C -0.343 176.086 176.300 0.214 0.000 1.110 143 D CA 0.802 54.871 54.000 0.115 0.000 0.841 143 D CB 0.414 41.300 40.800 0.144 0.000 1.040 143 D HN 0.557 nan 8.370 nan 0.000 0.505 144 F N 0.078 120.044 119.950 0.027 0.000 2.643 144 F HA 0.800 5.323 4.527 -0.007 0.000 0.314 144 F C -1.346 174.491 175.800 0.062 0.000 1.096 144 F CA -1.373 56.650 58.000 0.038 0.000 0.953 144 F CB 1.291 40.302 39.000 0.019 0.000 1.345 144 F HN -0.185 nan 8.300 nan 0.000 0.468 145 A N 1.642 124.628 122.820 0.277 0.000 2.530 145 A HA 0.836 5.153 4.320 -0.006 0.000 0.288 145 A C -1.702 176.115 177.584 0.387 0.000 1.172 145 A CA -0.984 51.176 52.037 0.206 0.000 0.733 145 A CB 2.165 21.351 19.000 0.310 0.000 1.320 145 A HN 0.906 nan 8.150 nan 0.000 0.419 146 K N 0.388 120.967 120.400 0.298 0.000 2.498 146 K HA 0.416 4.732 4.320 -0.006 0.000 0.254 146 K C -2.290 174.362 176.600 0.087 0.000 0.933 146 K CA -0.419 56.018 56.287 0.251 0.000 0.806 146 K CB 1.949 34.550 32.500 0.168 0.000 1.301 146 K HN 0.753 nan 8.250 nan 0.000 0.432 147 W N 5.498 126.605 121.300 -0.321 0.000 2.900 147 W HA 0.392 5.047 4.660 -0.008 0.000 0.336 147 W C -1.596 174.753 176.519 -0.283 0.000 1.064 147 W CA -0.615 56.404 57.345 -0.544 0.000 1.237 147 W CB 1.490 30.085 29.460 -1.442 0.000 1.391 147 W HN 0.666 nan 8.180 nan 0.000 0.468 148 R N 5.125 125.507 120.500 -0.197 0.000 2.387 148 R HA 0.649 4.985 4.340 -0.006 0.000 0.314 148 R C -1.304 174.989 176.300 -0.012 0.000 0.958 148 R CA -0.021 56.051 56.100 -0.047 0.000 0.846 148 R CB 1.018 31.271 30.300 -0.078 0.000 1.147 148 R HN 0.440 nan 8.270 nan 0.000 0.447 149 C N 3.733 123.093 119.300 0.100 0.000 2.493 149 C HA 0.649 5.106 4.460 -0.006 0.000 0.326 149 C C -0.609 174.409 174.990 0.046 0.000 1.200 149 C CA -0.585 58.494 59.018 0.102 0.000 1.739 149 C CB 1.705 29.529 27.740 0.139 0.000 2.300 149 C HN 0.574 nan 8.230 nan 0.000 0.500 150 V N 4.528 124.461 119.914 0.032 0.000 2.540 150 V HA 0.592 4.708 4.120 -0.006 0.000 0.302 150 V C -0.712 175.394 176.094 0.019 0.000 1.035 150 V CA -0.470 61.843 62.300 0.020 0.000 0.873 150 V CB 1.515 33.343 31.823 0.008 0.000 0.992 150 V HN 0.580 nan 8.190 nan 0.000 0.428 151 L N 3.704 124.935 121.223 0.014 0.000 2.354 151 L HA 0.687 5.023 4.340 -0.006 0.000 0.269 151 L C -0.362 176.509 176.870 0.001 0.000 1.005 151 L CA -0.653 54.191 54.840 0.007 0.000 0.819 151 L CB 1.931 43.990 42.059 0.001 0.000 1.311 151 L HN 0.680 nan 8.230 nan 0.000 0.423 152 K N 2.033 122.431 120.400 -0.004 0.000 2.378 152 K HA 0.611 4.927 4.320 -0.006 0.000 0.252 152 K C -1.030 175.549 176.600 -0.035 0.000 0.931 152 K CA -0.580 55.700 56.287 -0.011 0.000 0.794 152 K CB 1.979 34.481 32.500 0.004 0.000 1.181 152 K HN 0.508 nan 8.250 nan 0.000 0.425 153 I N 3.415 123.934 120.570 -0.085 0.000 2.371 153 I HA 0.356 4.523 4.170 -0.006 0.000 0.290 153 I C 0.632 176.707 176.117 -0.070 0.000 1.028 153 I CA -0.004 61.207 61.300 -0.148 0.000 1.345 153 I CB 1.304 39.030 38.000 -0.457 0.000 1.407 153 I HN 0.808 nan 8.210 nan 0.000 0.501 154 G N 4.056 112.830 108.800 -0.044 0.000 2.749 154 G HA2 0.201 4.158 3.960 -0.006 0.000 0.300 154 G HA3 0.201 4.158 3.960 -0.006 0.000 0.300 154 G C 0.209 175.068 174.900 -0.068 0.000 1.352 154 G CA -0.252 44.832 45.100 -0.028 0.000 0.789 154 G HN 0.417 nan 8.290 nan 0.000 0.509 155 E N -0.193 119.929 120.200 -0.130 0.000 2.068 155 E HA -0.168 4.178 4.350 -0.006 0.000 0.207 155 E C 0.748 177.084 176.600 -0.440 0.000 1.032 155 E CA 1.483 57.686 56.400 -0.329 0.000 0.839 155 E CB -0.073 29.358 29.700 -0.450 0.000 0.758 155 E HN 0.480 nan 8.360 nan 0.000 0.457 156 H N -0.968 118.113 119.070 0.018 0.000 2.492 156 H HA 0.243 4.805 4.556 0.010 0.000 0.264 156 H C -0.126 175.213 175.328 0.019 0.000 1.150 156 H CA 0.197 56.257 56.048 0.020 0.000 0.962 156 H CB 0.297 30.069 29.762 0.018 0.000 1.766 156 H HN 0.072 nan 8.280 nan 0.000 0.589 157 T N -1.306 113.293 114.554 0.075 0.000 2.903 157 T HA 0.415 4.762 4.350 -0.006 0.000 0.299 157 T C -3.199 171.513 174.700 0.019 0.000 1.093 157 T CA -2.271 59.859 62.100 0.050 0.000 1.002 157 T CB 3.359 72.247 68.868 0.034 0.000 1.127 157 T HN -0.147 nan 8.240 nan 0.000 0.488 158 P HA 0.228 nan 4.420 nan 0.000 0.275 158 P C 0.190 177.513 177.300 0.039 0.000 1.227 158 P CA -0.200 62.913 63.100 0.022 0.000 0.781 158 P CB 0.819 32.523 31.700 0.006 0.000 0.906 159 S N 1.779 117.503 115.700 0.041 0.000 2.624 159 S HA 0.360 4.826 4.470 -0.006 0.000 0.263 159 S C 1.595 176.213 174.600 0.030 0.000 1.287 159 S CA -0.040 58.186 58.200 0.044 0.000 0.990 159 S CB 0.491 63.714 63.200 0.039 0.000 0.950 159 S HN 0.516 nan 8.310 nan 0.000 0.561 160 A N 0.612 123.449 122.820 0.029 0.000 1.933 160 A HA -0.018 4.298 4.320 -0.006 0.000 0.218 160 A C 2.027 179.620 177.584 0.015 0.000 1.175 160 A CA 1.504 53.553 52.037 0.020 0.000 0.628 160 A CB -1.033 17.979 19.000 0.020 0.000 0.814 160 A HN 0.911 nan 8.150 nan 0.000 0.444 161 L N -0.209 121.024 121.223 0.017 0.000 2.017 161 L HA -0.062 4.274 4.340 -0.006 0.000 0.208 161 L C 2.662 179.541 176.870 0.016 0.000 1.073 161 L CA 2.286 57.135 54.840 0.016 0.000 0.745 161 L CB -0.803 41.265 42.059 0.016 0.000 0.894 161 L HN 0.327 nan 8.230 nan 0.000 0.432 162 A N -0.319 122.512 122.820 0.018 0.000 1.902 162 A HA -0.166 4.150 4.320 -0.006 0.000 0.217 162 A C 2.270 179.861 177.584 0.013 0.000 1.181 162 A CA 2.059 54.108 52.037 0.019 0.000 0.623 162 A CB -0.874 18.138 19.000 0.021 0.000 0.818 162 A HN 0.529 nan 8.150 nan 0.000 0.443 163 I N -1.079 119.496 120.570 0.008 0.000 2.179 163 I HA -0.278 3.888 4.170 -0.006 0.000 0.242 163 I C 2.736 178.850 176.117 -0.006 0.000 1.088 163 I CA 1.833 63.131 61.300 -0.002 0.000 1.357 163 I CB -0.294 37.701 38.000 -0.008 0.000 1.051 163 I HN 0.455 nan 8.210 nan 0.000 0.409 164 M N 0.687 120.287 119.600 0.000 0.000 2.086 164 M HA -0.255 4.221 4.480 -0.006 0.000 0.261 164 M C 2.256 178.557 176.300 0.001 0.000 1.067 164 M CA 1.990 57.290 55.300 0.001 0.000 1.116 164 M CB -0.092 32.512 32.600 0.008 0.000 1.348 164 M HN 0.108 nan 8.290 nan 0.000 0.407 165 E N 0.915 121.120 120.200 0.008 0.000 2.038 165 E HA -0.212 4.134 4.350 -0.006 0.000 0.195 165 E C 1.532 178.135 176.600 0.006 0.000 1.000 165 E CA 2.106 58.513 56.400 0.012 0.000 0.803 165 E CB -0.413 29.301 29.700 0.022 0.000 0.750 165 E HN 0.552 nan 8.360 nan 0.000 0.448 166 N N -0.070 118.635 118.700 0.010 0.000 2.188 166 N HA -0.118 4.618 4.740 -0.006 0.000 0.184 166 N C 1.657 177.148 175.510 -0.032 0.000 1.018 166 N CA 1.295 54.353 53.050 0.013 0.000 0.858 166 N CB -0.240 38.264 38.487 0.027 0.000 0.989 166 N HN 0.312 nan 8.380 nan 0.000 0.426 167 A N 1.332 124.125 122.820 -0.045 0.000 1.930 167 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 167 A C 2.106 179.622 177.584 -0.113 0.000 1.175 167 A CA 1.496 53.484 52.037 -0.082 0.000 0.627 167 A CB -0.657 18.304 19.000 -0.066 0.000 0.815 167 A HN 0.303 nan 8.150 nan 0.000 0.443 168 N N -0.036 118.616 118.700 -0.080 0.000 2.142 168 N HA -0.125 4.611 4.740 -0.006 0.000 0.186 168 N C 1.442 176.832 175.510 -0.199 0.000 1.023 168 N CA 1.777 54.768 53.050 -0.099 0.000 0.852 168 N CB -0.288 38.191 38.487 -0.015 0.000 0.998 168 N HN 0.140 nan 8.380 nan 0.000 0.424 169 V N 0.796 120.614 119.914 -0.160 0.000 2.343 169 V HA -0.182 3.935 4.120 -0.006 0.000 0.247 169 V C 2.311 178.142 176.094 -0.438 0.000 1.051 169 V CA 1.301 63.455 62.300 -0.245 0.000 1.036 169 V CB -0.566 31.190 31.823 -0.113 0.000 0.654 169 V HN 0.351 nan 8.190 nan 0.000 0.451 170 L N -0.034 120.981 121.223 -0.347 0.000 2.083 170 L HA -0.172 4.165 4.340 -0.006 0.000 0.209 170 L C 2.672 179.406 176.870 -0.226 0.000 1.083 170 L CA 1.560 56.218 54.840 -0.303 0.000 0.752 170 L CB -0.695 41.267 42.059 -0.162 0.000 0.899 170 L HN 0.372 nan 8.230 nan 0.000 0.433 171 A N -0.024 122.601 122.820 -0.326 0.000 1.898 171 A HA -0.171 4.145 4.320 -0.006 0.000 0.216 171 A C 2.365 179.634 177.584 -0.526 0.000 1.181 171 A CA 1.232 53.011 52.037 -0.431 0.000 0.620 171 A CB -0.382 18.271 19.000 -0.579 0.000 0.819 171 A HN 0.300 nan 8.150 nan 0.000 0.442 172 R N -1.759 118.411 120.500 -0.550 0.000 2.081 172 R HA -0.153 4.183 4.340 -0.006 0.000 0.235 172 R C 2.208 178.363 176.300 -0.242 0.000 1.131 172 R CA 1.732 57.624 56.100 -0.347 0.000 0.960 172 R CB -0.599 29.558 30.300 -0.239 0.000 0.856 172 R HN 0.768 nan 8.270 nan 0.000 0.436 173 Y N 1.031 121.049 120.300 -0.469 0.000 2.145 173 Y HA -0.155 4.391 4.550 -0.006 0.000 0.286 173 Y C 2.203 177.975 175.900 -0.213 0.000 1.145 173 Y CA 1.136 58.970 58.100 -0.443 0.000 1.148 173 Y CB -0.520 37.414 38.460 -0.876 0.000 0.981 173 Y HN 0.002 nan 8.280 nan 0.000 0.507 174 A N -0.298 122.130 122.820 -0.653 0.000 1.902 174 A HA -0.196 4.120 4.320 -0.006 0.000 0.217 174 A C 2.531 179.924 177.584 -0.319 0.000 1.181 174 A CA 1.976 53.642 52.037 -0.618 0.000 0.623 174 A CB -1.469 17.340 19.000 -0.319 0.000 0.818 174 A HN 0.571 nan 8.150 nan 0.000 0.443 175 S N -0.376 115.210 115.700 -0.190 0.000 2.356 175 S HA -0.122 4.345 4.470 -0.006 0.000 0.223 175 S C 1.916 176.482 174.600 -0.056 0.000 1.032 175 S CA 1.447 59.615 58.200 -0.054 0.000 1.005 175 S CB -0.512 62.711 63.200 0.039 0.000 0.867 175 S HN 0.487 nan 8.310 nan 0.000 0.449 176 I N 0.956 121.479 120.570 -0.078 0.000 2.208 176 I HA -0.230 3.936 4.170 -0.006 0.000 0.245 176 I C 2.568 178.648 176.117 -0.063 0.000 1.097 176 I CA 0.898 62.174 61.300 -0.040 0.000 1.363 176 I CB -0.550 37.443 38.000 -0.010 0.000 1.051 176 I HN 0.429 nan 8.210 nan 0.000 0.413 177 C N 0.390 119.603 119.300 -0.145 0.000 2.436 177 C HA -0.186 4.270 4.460 -0.006 0.000 0.277 177 C C 2.857 177.814 174.990 -0.056 0.000 1.241 177 C CA 0.935 59.885 59.018 -0.112 0.000 1.721 177 C CB -1.092 26.496 27.740 -0.253 0.000 2.043 177 C HN 0.518 nan 8.230 nan 0.000 0.472 178 Q N -0.166 119.596 119.800 -0.063 0.000 2.170 178 Q HA -0.194 4.142 4.340 -0.006 0.000 0.203 178 Q C 2.251 178.245 176.000 -0.010 0.000 0.976 178 Q CA 1.029 56.828 55.803 -0.008 0.000 0.858 178 Q CB -0.280 28.472 28.738 0.023 0.000 0.907 178 Q HN 0.686 nan 8.270 nan 0.000 0.433 179 Q N 0.382 120.167 119.800 -0.024 0.000 2.291 179 Q HA -0.081 4.256 4.340 -0.006 0.000 0.205 179 Q C 0.491 176.461 176.000 -0.050 0.000 0.970 179 Q CA 1.017 56.794 55.803 -0.043 0.000 0.876 179 Q CB -0.025 28.673 28.738 -0.066 0.000 0.935 179 Q HN 0.424 nan 8.270 nan 0.000 0.455 180 N N -1.008 117.674 118.700 -0.030 0.000 2.238 180 N HA 0.200 4.937 4.740 -0.006 0.000 0.222 180 N C 0.364 175.877 175.510 0.005 0.000 1.133 180 N CA 0.511 53.550 53.050 -0.018 0.000 0.854 180 N CB 1.179 39.660 38.487 -0.009 0.000 1.041 180 N HN 0.248 nan 8.380 nan 0.000 0.510 181 G N 0.716 109.521 108.800 0.009 0.000 2.153 181 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.252 181 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.252 181 G C -0.117 174.813 174.900 0.051 0.000 0.994 181 G CA -0.072 45.044 45.100 0.027 0.000 0.698 181 G HN 0.310 nan 8.290 nan 0.000 0.521 182 I N 0.501 121.103 120.570 0.052 0.000 2.404 182 I HA 0.370 4.537 4.170 -0.006 0.000 0.293 182 I C 0.604 176.769 176.117 0.079 0.000 0.992 182 I CA -1.199 60.149 61.300 0.081 0.000 1.149 182 I CB 2.027 40.078 38.000 0.086 0.000 1.315 182 I HN -0.145 nan 8.210 nan 0.000 0.446 183 V N 8.713 128.705 119.914 0.130 0.000 2.439 183 V HA 0.172 4.288 4.120 -0.006 0.000 0.271 183 V C -1.931 174.240 176.094 0.129 0.000 1.040 183 V CA -1.179 61.187 62.300 0.110 0.000 1.002 183 V CB 0.673 32.559 31.823 0.104 0.000 1.000 183 V HN 0.560 nan 8.190 nan 0.000 0.477 184 P HA 0.399 nan 4.420 nan 0.000 0.292 184 P C -0.720 176.667 177.300 0.146 0.000 1.287 184 P CA -0.353 62.765 63.100 0.030 0.000 0.800 184 P CB 1.393 32.868 31.700 -0.375 0.000 0.945 185 I N 3.638 124.393 120.570 0.310 0.000 2.312 185 I HA 0.189 4.355 4.170 -0.006 0.000 0.290 185 I C 0.647 176.936 176.117 0.285 0.000 1.008 185 I CA -0.991 60.434 61.300 0.209 0.000 1.226 185 I CB 1.922 40.038 38.000 0.194 0.000 1.371 185 I HN 0.092 nan 8.210 nan 0.000 0.468 186 V N 7.588 127.605 119.914 0.170 0.000 2.385 186 V HA 0.256 4.372 4.120 -0.006 0.000 0.269 186 V C 0.024 176.157 176.094 0.065 0.000 1.043 186 V CA -0.056 62.332 62.300 0.147 0.000 0.906 186 V CB 1.305 33.136 31.823 0.014 0.000 0.995 186 V HN 0.859 nan 8.190 nan 0.000 0.467 187 E N 9.379 129.629 120.200 0.083 0.000 2.256 187 E HA 0.487 4.833 4.350 -0.006 0.000 0.243 187 E C -2.698 173.933 176.600 0.052 0.000 0.925 187 E CA -2.158 54.276 56.400 0.057 0.000 0.748 187 E CB 1.720 31.460 29.700 0.066 0.000 1.206 187 E HN 0.613 nan 8.360 nan 0.000 0.428 188 P HA 0.183 nan 4.420 nan 0.000 0.227 188 P C -0.839 176.477 177.300 0.025 0.000 1.815 188 P CA -0.336 62.775 63.100 0.017 0.000 1.134 188 P CB 0.332 32.020 31.700 -0.019 0.000 1.795 189 E N 3.617 123.839 120.200 0.036 0.000 2.290 189 E HA 0.230 4.576 4.350 -0.006 0.000 0.277 189 E C -0.669 175.950 176.600 0.032 0.000 1.035 189 E CA -0.511 55.915 56.400 0.042 0.000 0.873 189 E CB 0.480 30.207 29.700 0.045 0.000 1.029 189 E HN 0.364 nan 8.360 nan 0.000 0.419 190 I N 6.410 127.001 120.570 0.035 0.000 2.328 190 I HA 0.159 4.325 4.170 -0.006 0.000 0.287 190 I C 0.068 176.209 176.117 0.039 0.000 1.012 190 I CA -0.679 60.634 61.300 0.022 0.000 1.195 190 I CB 0.846 38.851 38.000 0.009 0.000 1.350 190 I HN 0.498 nan 8.210 nan 0.000 0.464 191 L N 8.471 129.716 121.223 0.036 0.000 2.483 191 L HA 0.094 4.431 4.340 -0.006 0.000 0.276 191 L C -1.005 175.930 176.870 0.108 0.000 1.213 191 L CA -0.913 53.962 54.840 0.058 0.000 0.843 191 L CB 0.239 42.323 42.059 0.042 0.000 1.107 191 L HN 0.457 nan 8.230 nan 0.000 0.487 192 P HA 0.007 nan 4.420 nan 0.000 0.245 192 P C -0.259 177.187 177.300 0.243 0.000 1.206 192 P CA 0.004 63.223 63.100 0.199 0.000 0.781 192 P CB 0.098 31.883 31.700 0.142 0.000 0.994 193 D N 0.976 121.479 120.400 0.172 0.000 2.525 193 D HA 0.348 4.985 4.640 -0.006 0.000 0.235 193 D C 1.269 177.704 176.300 0.225 0.000 1.137 193 D CA 1.885 55.962 54.000 0.128 0.000 0.868 193 D CB -0.115 40.716 40.800 0.052 0.000 1.180 193 D HN 0.267 nan 8.370 nan 0.000 0.465 194 G N 1.718 110.608 108.800 0.150 0.000 2.497 194 G HA2 -0.006 3.951 3.960 -0.006 0.000 0.686 194 G HA3 -0.006 3.951 3.960 -0.006 0.000 0.686 194 G C -0.392 174.541 174.900 0.054 0.000 1.288 194 G CA -0.252 44.955 45.100 0.179 0.000 0.899 194 G HN 0.563 nan 8.290 nan 0.000 0.608 195 D N -0.497 119.939 120.400 0.060 0.000 2.427 195 D HA 0.048 4.685 4.640 -0.006 0.000 0.224 195 D C 0.912 177.192 176.300 -0.034 0.000 1.157 195 D CA 0.111 54.100 54.000 -0.017 0.000 0.828 195 D CB -0.612 40.199 40.800 0.019 0.000 0.974 195 D HN 0.834 nan 8.370 nan 0.000 0.498 196 H N 0.324 119.415 119.070 0.035 0.000 2.771 196 H HA 0.252 4.795 4.556 -0.021 0.000 0.364 196 H C -0.104 175.248 175.328 0.039 0.000 1.133 196 H CA -0.189 55.878 56.048 0.030 0.000 1.423 196 H CB 0.520 30.296 29.762 0.023 0.000 1.425 196 H HN 0.035 nan 8.280 nan 0.000 0.606 197 D N 1.209 121.672 120.400 0.106 0.000 2.478 197 D HA 0.016 4.653 4.640 -0.006 0.000 0.269 197 D C 1.406 177.693 176.300 -0.022 0.000 1.232 197 D CA -0.847 53.197 54.000 0.072 0.000 1.059 197 D CB 0.849 41.749 40.800 0.168 0.000 1.104 197 D HN 0.418 nan 8.370 nan 0.000 0.566 198 L N -0.343 120.696 121.223 -0.306 0.000 2.017 198 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 198 L C 1.851 178.648 176.870 -0.121 0.000 1.073 198 L CA 1.841 56.426 54.840 -0.425 0.000 0.745 198 L CB -0.664 40.793 42.059 -1.002 0.000 0.894 198 L HN 0.275 nan 8.230 nan 0.000 0.432 199 K N -0.261 120.118 120.400 -0.036 0.000 2.147 199 K HA -0.185 4.131 4.320 -0.006 0.000 0.205 199 K C 2.231 178.882 176.600 0.084 0.000 1.049 199 K CA 1.463 57.772 56.287 0.038 0.000 0.936 199 K CB -0.509 32.023 32.500 0.054 0.000 0.722 199 K HN 0.317 nan 8.250 nan 0.000 0.446 200 R N 1.055 121.610 120.500 0.091 0.000 2.081 200 R HA -0.102 4.234 4.340 -0.006 0.000 0.235 200 R C 2.439 178.815 176.300 0.128 0.000 1.131 200 R CA 1.773 57.943 56.100 0.117 0.000 0.960 200 R CB -1.114 29.263 30.300 0.129 0.000 0.856 200 R HN 0.257 nan 8.270 nan 0.000 0.436 201 C N 0.419 119.798 119.300 0.131 0.000 2.429 201 C HA -0.051 4.405 4.460 -0.006 0.000 0.277 201 C C 2.710 177.739 174.990 0.065 0.000 1.262 201 C CA 1.346 60.415 59.018 0.084 0.000 1.733 201 C CB -0.935 26.885 27.740 0.134 0.000 2.010 201 C HN 0.726 nan 8.230 nan 0.000 0.483 202 Q N -1.361 118.481 119.800 0.071 0.000 2.050 202 Q HA -0.249 4.088 4.340 -0.006 0.000 0.202 202 Q C 2.108 178.162 176.000 0.090 0.000 0.980 202 Q CA 2.218 58.061 55.803 0.068 0.000 0.840 202 Q CB -0.526 28.250 28.738 0.064 0.000 0.898 202 Q HN 0.867 nan 8.270 nan 0.000 0.424 203 Y N 0.309 120.616 120.300 0.011 0.000 2.128 203 Y HA -0.242 4.318 4.550 0.017 0.000 0.284 203 Y C 1.987 177.891 175.900 0.007 0.000 1.154 203 Y CA 1.745 59.852 58.100 0.013 0.000 1.149 203 Y CB -0.346 38.121 38.460 0.012 0.000 0.976 203 Y HN -0.049 nan 8.280 nan 0.000 0.505 204 V N -0.497 119.436 119.914 0.030 0.000 2.407 204 V HA -0.308 3.808 4.120 -0.006 0.000 0.248 204 V C 2.261 178.299 176.094 -0.094 0.000 1.055 204 V CA 2.360 64.620 62.300 -0.066 0.000 1.049 204 V CB -1.131 30.689 31.823 -0.006 0.000 0.662 204 V HN 0.483 nan 8.190 nan 0.000 0.455 205 T N -0.380 114.148 114.554 -0.043 0.000 2.746 205 T HA -0.208 4.138 4.350 -0.006 0.000 0.267 205 T C 1.822 176.495 174.700 -0.046 0.000 1.039 205 T CA 1.703 63.789 62.100 -0.023 0.000 1.142 205 T CB -0.225 68.652 68.868 0.016 0.000 0.866 205 T HN 0.590 nan 8.240 nan 0.000 0.444 206 E N 0.656 120.811 120.200 -0.076 0.000 2.077 206 E HA -0.132 4.214 4.350 -0.006 0.000 0.193 206 E C 2.280 178.804 176.600 -0.128 0.000 0.989 206 E CA 0.909 57.259 56.400 -0.083 0.000 0.800 206 E CB -0.068 29.577 29.700 -0.091 0.000 0.746 206 E HN 0.400 nan 8.360 nan 0.000 0.452 207 K N 0.776 121.034 120.400 -0.236 0.000 2.025 207 K HA -0.133 4.184 4.320 -0.006 0.000 0.207 207 K C 2.073 178.609 176.600 -0.107 0.000 1.049 207 K CA 1.076 57.231 56.287 -0.220 0.000 0.933 207 K CB 0.071 32.374 32.500 -0.327 0.000 0.714 207 K HN -0.045 nan 8.250 nan 0.000 0.438 208 V N 1.806 121.669 119.914 -0.085 0.000 2.307 208 V HA -0.241 3.876 4.120 -0.006 0.000 0.245 208 V C 2.314 178.388 176.094 -0.034 0.000 1.045 208 V CA 1.557 63.827 62.300 -0.050 0.000 1.024 208 V CB -0.343 31.457 31.823 -0.039 0.000 0.651 208 V HN 0.333 nan 8.190 nan 0.000 0.449 209 L N 0.030 121.248 121.223 -0.008 0.000 2.093 209 L HA -0.135 4.202 4.340 -0.006 0.000 0.208 209 L C 2.724 179.661 176.870 0.111 0.000 1.085 209 L CA 1.425 56.297 54.840 0.054 0.000 0.755 209 L CB -0.823 41.295 42.059 0.099 0.000 0.904 209 L HN 0.372 nan 8.230 nan 0.000 0.435 210 A N 0.204 123.059 122.820 0.059 0.000 1.902 210 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 210 A C 2.539 180.151 177.584 0.046 0.000 1.181 210 A CA 1.714 53.792 52.037 0.067 0.000 0.623 210 A CB -0.582 18.427 19.000 0.015 0.000 0.818 210 A HN 0.396 nan 8.150 nan 0.000 0.443 211 A N -0.663 122.157 122.820 0.000 0.000 1.930 211 A HA 0.054 4.370 4.320 -0.006 0.000 0.217 211 A C 2.222 179.778 177.584 -0.046 0.000 1.175 211 A CA 1.622 53.649 52.037 -0.017 0.000 0.627 211 A CB -0.848 18.136 19.000 -0.027 0.000 0.815 211 A HN 0.348 nan 8.150 nan 0.000 0.443 212 V N -1.431 118.426 119.914 -0.095 0.000 2.295 212 V HA -0.280 3.836 4.120 -0.006 0.000 0.246 212 V C 2.366 178.271 176.094 -0.316 0.000 1.049 212 V CA 2.043 64.204 62.300 -0.231 0.000 1.024 212 V CB -0.985 30.633 31.823 -0.342 0.000 0.648 212 V HN 0.667 nan 8.190 nan 0.000 0.447 213 Y N 0.183 120.466 120.300 -0.029 0.000 2.373 213 Y HA -0.120 4.425 4.550 -0.007 0.000 0.293 213 Y C 2.384 178.276 175.900 -0.014 0.000 1.129 213 Y CA 1.530 59.616 58.100 -0.023 0.000 1.226 213 Y CB -0.319 38.127 38.460 -0.024 0.000 1.000 213 Y HN 0.170 nan 8.280 nan 0.000 0.549 214 K N 0.826 121.275 120.400 0.082 0.000 2.057 214 K HA -0.062 4.255 4.320 -0.006 0.000 0.206 214 K C 2.133 178.750 176.600 0.029 0.000 1.050 214 K CA 1.365 57.681 56.287 0.049 0.000 0.935 214 K CB -0.590 31.928 32.500 0.031 0.000 0.715 214 K HN 0.142 nan 8.250 nan 0.000 0.439 215 A N 0.806 123.632 122.820 0.010 0.000 1.902 215 A HA -0.073 4.244 4.320 -0.006 0.000 0.217 215 A C 2.220 179.852 177.584 0.079 0.000 1.181 215 A CA 1.552 53.616 52.037 0.045 0.000 0.623 215 A CB -0.693 18.292 19.000 -0.025 0.000 0.818 215 A HN 0.317 nan 8.150 nan 0.000 0.443 216 L N -0.630 120.584 121.223 -0.016 0.000 2.083 216 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 216 L C 2.908 179.809 176.870 0.051 0.000 1.083 216 L CA 1.471 56.310 54.840 -0.001 0.000 0.752 216 L CB -0.501 41.528 42.059 -0.050 0.000 0.899 216 L HN 0.527 nan 8.230 nan 0.000 0.433 217 S N -0.074 115.648 115.700 0.036 0.000 2.356 217 S HA -0.202 4.265 4.470 -0.006 0.000 0.223 217 S C 1.613 176.120 174.600 -0.155 0.000 1.032 217 S CA 1.572 59.760 58.200 -0.021 0.000 1.005 217 S CB -0.203 62.996 63.200 -0.001 0.000 0.867 217 S HN 0.395 nan 8.310 nan 0.000 0.449 218 D N 0.476 120.813 120.400 -0.105 0.000 2.221 218 D HA -0.079 4.557 4.640 -0.006 0.000 0.204 218 D C 1.170 177.240 176.300 -0.383 0.000 0.982 218 D CA 1.067 54.934 54.000 -0.222 0.000 0.857 218 D CB -0.384 40.353 40.800 -0.106 0.000 0.934 218 D HN 0.630 nan 8.370 nan 0.000 0.475 219 H N -0.692 118.291 119.070 -0.145 0.000 2.520 219 H HA 0.077 4.629 4.556 -0.006 0.000 0.284 219 H C -0.152 175.285 175.328 0.183 0.000 1.037 219 H CA -0.065 56.011 56.048 0.046 0.000 1.168 219 H CB 0.096 29.870 29.762 0.021 0.000 1.497 219 H HN 0.258 nan 8.280 nan 0.000 0.547 220 H N -0.467 118.654 119.070 0.085 0.000 2.713 220 H HA -0.144 4.409 4.556 -0.005 0.000 0.311 220 H C -0.000 175.387 175.328 0.099 0.000 1.175 220 H CA 0.224 56.318 56.048 0.076 0.000 1.143 220 H CB -2.009 27.781 29.762 0.047 0.000 1.434 220 H HN 0.279 nan 8.280 nan 0.000 0.418 221 I N 0.733 121.402 120.570 0.166 0.000 2.496 221 I HA -0.033 4.133 4.170 -0.006 0.000 0.285 221 I C 1.057 177.286 176.117 0.188 0.000 1.080 221 I CA -0.458 60.929 61.300 0.145 0.000 1.404 221 I CB -0.285 37.758 38.000 0.072 0.000 1.403 221 I HN 0.262 nan 8.210 nan 0.000 0.539 222 Y N 6.882 127.214 120.300 0.054 0.000 2.640 222 Y HA 0.172 4.719 4.550 -0.006 0.000 0.355 222 Y C 0.891 176.822 175.900 0.052 0.000 1.088 222 Y CA -0.128 58.004 58.100 0.053 0.000 1.443 222 Y CB 0.376 38.861 38.460 0.042 0.000 1.224 222 Y HN 0.510 nan 8.280 nan 0.000 0.516 223 L N 3.354 124.505 121.223 -0.120 0.000 2.127 223 L HA -0.203 4.134 4.340 -0.006 0.000 0.211 223 L C 1.602 178.296 176.870 -0.292 0.000 1.089 223 L CA 1.397 56.158 54.840 -0.132 0.000 0.757 223 L CB -0.179 41.861 42.059 -0.031 0.000 0.899 223 L HN 0.519 nan 8.230 nan 0.000 0.434 224 E N 0.215 120.043 120.200 -0.621 0.000 2.333 224 E HA -0.103 4.243 4.350 -0.006 0.000 0.198 224 E C 1.657 178.014 176.600 -0.405 0.000 1.007 224 E CA 0.956 57.046 56.400 -0.518 0.000 0.845 224 E CB -0.174 29.173 29.700 -0.589 0.000 0.766 224 E HN 0.411 nan 8.360 nan 0.000 0.507 225 G N 0.616 109.140 108.800 -0.459 0.000 3.959 225 G HA2 0.179 4.135 3.960 -0.006 0.000 0.298 225 G HA3 0.179 4.135 3.960 -0.006 0.000 0.298 225 G C -0.124 174.757 174.900 -0.032 0.000 1.211 225 G CA 0.191 45.259 45.100 -0.052 0.000 1.001 225 G HN 0.198 nan 8.290 nan 0.000 0.561 226 T N -2.337 112.163 114.554 -0.090 0.000 2.841 226 T HA 0.767 5.114 4.350 -0.006 0.000 0.296 226 T C -0.932 173.714 174.700 -0.089 0.000 1.166 226 T CA -0.816 61.250 62.100 -0.057 0.000 1.007 226 T CB 2.237 71.089 68.868 -0.026 0.000 1.253 226 T HN -0.023 nan 8.240 nan 0.000 0.511 227 L N 0.674 121.853 121.223 -0.074 0.000 2.376 227 L HA 0.765 5.102 4.340 -0.006 0.000 0.258 227 L C -1.464 175.357 176.870 -0.081 0.000 1.013 227 L CA -1.320 53.448 54.840 -0.119 0.000 0.822 227 L CB 2.284 44.239 42.059 -0.172 0.000 1.388 227 L HN 0.677 nan 8.230 nan 0.000 0.413 228 L N 2.090 123.233 121.223 -0.134 0.000 2.341 228 L HA 0.486 4.822 4.340 -0.006 0.000 0.278 228 L C -0.626 176.141 176.870 -0.171 0.000 1.005 228 L CA -0.134 54.636 54.840 -0.118 0.000 0.818 228 L CB 1.452 43.438 42.059 -0.121 0.000 1.259 228 L HN 0.532 nan 8.230 nan 0.000 0.418 229 K N 7.112 127.456 120.400 -0.094 0.000 2.540 229 K HA 0.546 4.863 4.320 -0.006 0.000 0.218 229 K C -2.784 173.803 176.600 -0.020 0.000 1.017 229 K CA -1.549 54.696 56.287 -0.071 0.000 1.029 229 K CB 1.014 33.516 32.500 0.003 0.000 1.348 229 K HN 0.415 nan 8.250 nan 0.000 0.508 230 P HA 0.202 nan 4.420 nan 0.000 0.288 230 P C -1.261 176.162 177.300 0.206 0.000 1.297 230 P CA -0.760 62.376 63.100 0.060 0.000 0.864 230 P CB 1.041 32.755 31.700 0.023 0.000 1.237 231 N N 0.778 119.586 118.700 0.180 0.000 2.513 231 N HA 0.181 4.918 4.740 -0.006 0.000 0.274 231 N C 0.159 175.806 175.510 0.229 0.000 1.189 231 N CA -0.313 52.851 53.050 0.191 0.000 0.975 231 N CB 0.512 39.067 38.487 0.113 0.000 1.157 231 N HN 0.389 nan 8.380 nan 0.000 0.465 232 M N 0.559 120.241 119.600 0.137 0.000 2.202 232 M HA 0.126 4.602 4.480 -0.006 0.000 0.316 232 M C -0.101 176.208 176.300 0.015 0.000 1.138 232 M CA -0.626 54.657 55.300 -0.028 0.000 1.151 232 M CB 0.961 33.439 32.600 -0.204 0.000 1.422 232 M HN 0.235 nan 8.290 nan 0.000 0.471 233 V N 1.691 121.600 119.914 -0.009 0.000 2.368 233 V HA 0.335 4.451 4.120 -0.006 0.000 0.266 233 V C 0.308 176.374 176.094 -0.046 0.000 1.045 233 V CA -0.233 62.065 62.300 -0.002 0.000 0.899 233 V CB 0.244 32.069 31.823 0.003 0.000 1.006 233 V HN 1.003 nan 8.190 nan 0.000 0.470 234 T N 4.095 118.626 114.554 -0.038 0.000 2.865 234 T HA 0.678 5.024 4.350 -0.006 0.000 0.294 234 T C -3.035 171.593 174.700 -0.121 0.000 1.119 234 T CA -2.135 59.912 62.100 -0.089 0.000 1.007 234 T CB 2.562 71.404 68.868 -0.043 0.000 1.225 234 T HN 0.382 nan 8.240 nan 0.000 0.515 235 P HA 0.332 nan 4.420 nan 0.000 0.274 235 P C 0.555 177.715 177.300 -0.232 0.000 1.246 235 P CA -0.063 62.901 63.100 -0.226 0.000 0.795 235 P CB 0.191 31.836 31.700 -0.091 0.000 1.006 236 G N -0.021 108.459 108.800 -0.534 0.000 2.614 236 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.239 236 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.239 236 G C 1.063 175.850 174.900 -0.189 0.000 1.240 236 G CA -0.069 44.624 45.100 -0.678 0.000 0.842 236 G HN 0.711 nan 8.290 nan 0.000 0.584 237 H N 1.163 120.153 119.070 -0.133 0.000 2.489 237 H HA -0.030 4.520 4.556 -0.009 0.000 0.293 237 H C 1.965 177.261 175.328 -0.053 0.000 1.066 237 H CA 1.529 57.542 56.048 -0.058 0.000 1.305 237 H CB 0.188 29.938 29.762 -0.020 0.000 1.386 237 H HN 0.418 nan 8.280 nan 0.000 0.551 238 A N 0.081 122.956 122.820 0.091 0.000 2.574 238 A HA 0.195 4.512 4.320 -0.006 0.000 0.283 238 A C 0.650 178.229 177.584 -0.009 0.000 1.270 238 A CA -0.242 51.833 52.037 0.063 0.000 0.945 238 A CB -0.809 18.239 19.000 0.081 0.000 1.127 238 A HN 0.389 nan 8.150 nan 0.000 0.522 239 C N 1.239 120.508 119.300 -0.052 0.000 2.662 239 C HA 0.351 4.807 4.460 -0.006 0.000 0.420 239 C C 2.192 177.175 174.990 -0.013 0.000 1.314 239 C CA 0.968 59.966 59.018 -0.034 0.000 1.963 239 C CB 0.022 27.750 27.740 -0.020 0.000 2.686 239 C HN 0.680 nan 8.230 nan 0.000 0.609 240 T N 1.968 116.519 114.554 -0.005 0.000 3.107 240 T HA 0.154 4.500 4.350 -0.006 0.000 0.249 240 T C 0.386 175.058 174.700 -0.046 0.000 1.096 240 T CA 0.433 62.520 62.100 -0.022 0.000 1.012 240 T CB -0.119 68.739 68.868 -0.017 0.000 0.977 240 T HN 0.858 nan 8.240 nan 0.000 0.527 241 Q N 0.885 120.658 119.800 -0.044 0.000 2.309 241 Q HA 0.489 4.826 4.340 -0.006 0.000 0.264 241 Q C -0.781 175.073 176.000 -0.243 0.000 1.008 241 Q CA -0.868 54.832 55.803 -0.171 0.000 0.853 241 Q CB 2.355 30.955 28.738 -0.231 0.000 1.314 241 Q HN 0.184 nan 8.270 nan 0.000 0.448 242 K N 1.927 122.119 120.400 -0.346 0.000 2.130 242 K HA 0.394 4.710 4.320 -0.006 0.000 0.268 242 K C -1.513 174.785 176.600 -0.503 0.000 0.983 242 K CA -0.303 55.821 56.287 -0.271 0.000 0.893 242 K CB 0.737 33.132 32.500 -0.175 0.000 1.066 242 K HN 0.517 nan 8.250 nan 0.000 0.450 243 Y N 0.261 120.506 120.300 -0.093 0.000 2.477 243 Y HA 0.158 4.698 4.550 -0.017 0.000 0.347 243 Y C 0.402 176.217 175.900 -0.143 0.000 0.981 243 Y CA -0.752 57.294 58.100 -0.090 0.000 1.033 243 Y CB 2.075 40.494 38.460 -0.069 0.000 1.245 243 Y HN 0.664 nan 8.280 nan 0.000 0.455 244 S N -0.440 115.273 115.700 0.022 0.000 2.645 244 S HA 0.160 4.626 4.470 -0.006 0.000 0.266 244 S C 0.420 174.969 174.600 -0.086 0.000 1.258 244 S CA -0.320 57.829 58.200 -0.085 0.000 0.990 244 S CB 0.577 63.768 63.200 -0.015 0.000 0.967 244 S HN 0.829 nan 8.310 nan 0.000 0.556 245 H N -0.190 118.905 119.070 0.042 0.000 2.457 245 H HA 0.010 4.563 4.556 -0.004 0.000 0.294 245 H C 2.099 177.445 175.328 0.029 0.000 1.064 245 H CA 1.655 57.720 56.048 0.029 0.000 1.330 245 H CB 0.035 29.812 29.762 0.024 0.000 1.395 245 H HN 0.858 nan 8.280 nan 0.000 0.541 246 E N 1.116 121.397 120.200 0.135 0.000 2.072 246 E HA -0.183 4.163 4.350 -0.006 0.000 0.191 246 E C 1.638 178.283 176.600 0.075 0.000 0.985 246 E CA 1.003 57.459 56.400 0.093 0.000 0.801 246 E CB 0.170 29.915 29.700 0.075 0.000 0.750 246 E HN 0.584 nan 8.360 nan 0.000 0.452 247 E N 0.267 120.513 120.200 0.077 0.000 2.106 247 E HA -0.164 4.182 4.350 -0.006 0.000 0.192 247 E C 2.184 178.810 176.600 0.043 0.000 0.984 247 E CA 1.022 57.471 56.400 0.082 0.000 0.806 247 E CB -0.032 29.761 29.700 0.154 0.000 0.750 247 E HN 0.388 nan 8.360 nan 0.000 0.458 248 I N 1.080 121.670 120.570 0.033 0.000 2.252 248 I HA -0.251 3.916 4.170 -0.006 0.000 0.245 248 I C 2.550 178.666 176.117 -0.002 0.000 1.102 248 I CA 0.879 62.175 61.300 -0.007 0.000 1.385 248 I CB -0.277 37.726 38.000 0.004 0.000 1.064 248 I HN 0.081 nan 8.210 nan 0.000 0.414 249 A N 0.505 123.342 122.820 0.027 0.000 1.877 249 A HA -0.260 4.056 4.320 -0.006 0.000 0.216 249 A C 2.404 180.013 177.584 0.042 0.000 1.186 249 A CA 1.813 53.865 52.037 0.025 0.000 0.620 249 A CB -0.652 18.377 19.000 0.049 0.000 0.822 249 A HN 0.432 nan 8.150 nan 0.000 0.443 250 M N -0.347 119.282 119.600 0.050 0.000 2.117 250 M HA -0.136 4.340 4.480 -0.006 0.000 0.262 250 M C 2.241 178.574 176.300 0.055 0.000 1.065 250 M CA 1.760 57.094 55.300 0.057 0.000 1.114 250 M CB -0.225 32.408 32.600 0.055 0.000 1.361 250 M HN 0.415 nan 8.290 nan 0.000 0.408 251 A N -0.453 122.388 122.820 0.035 0.000 1.902 251 A HA -0.133 4.183 4.320 -0.006 0.000 0.217 251 A C 2.054 179.663 177.584 0.042 0.000 1.181 251 A CA 2.201 54.254 52.037 0.028 0.000 0.623 251 A CB -1.194 17.798 19.000 -0.013 0.000 0.818 251 A HN 0.582 nan 8.150 nan 0.000 0.443 252 T N -0.388 114.186 114.554 0.034 0.000 2.701 252 T HA -0.103 4.243 4.350 -0.006 0.000 0.263 252 T C 1.895 176.668 174.700 0.122 0.000 1.040 252 T CA 1.603 63.738 62.100 0.058 0.000 1.147 252 T CB -0.476 68.379 68.868 -0.021 0.000 0.865 252 T HN 0.134 nan 8.240 nan 0.000 0.426 253 V N 1.684 121.679 119.914 0.134 0.000 2.407 253 V HA -0.187 3.930 4.120 -0.006 0.000 0.248 253 V C 2.782 178.985 176.094 0.183 0.000 1.055 253 V CA 1.962 64.381 62.300 0.198 0.000 1.049 253 V CB -1.146 30.786 31.823 0.181 0.000 0.662 253 V HN 0.546 nan 8.190 nan 0.000 0.455 254 T N 0.342 114.972 114.554 0.126 0.000 2.746 254 T HA -0.137 4.209 4.350 -0.006 0.000 0.267 254 T C 2.093 176.856 174.700 0.106 0.000 1.039 254 T CA 1.568 63.733 62.100 0.109 0.000 1.142 254 T CB -0.412 68.504 68.868 0.082 0.000 0.866 254 T HN 0.573 nan 8.240 nan 0.000 0.444 255 A N 1.282 124.156 122.820 0.091 0.000 1.908 255 A HA -0.022 4.295 4.320 -0.006 0.000 0.218 255 A C 2.299 179.924 177.584 0.068 0.000 1.181 255 A CA 1.290 53.368 52.037 0.070 0.000 0.627 255 A CB -0.854 18.182 19.000 0.059 0.000 0.818 255 A HN 0.481 nan 8.150 nan 0.000 0.445 256 L N -1.414 119.857 121.223 0.079 0.000 2.056 256 L HA -0.147 4.189 4.340 -0.006 0.000 0.207 256 L C 2.807 179.787 176.870 0.183 0.000 1.078 256 L CA 1.402 56.243 54.840 0.002 0.000 0.749 256 L CB -0.475 41.492 42.059 -0.153 0.000 0.901 256 L HN 0.320 nan 8.230 nan 0.000 0.433 257 R N -0.040 120.654 120.500 0.324 0.000 2.152 257 R HA -0.104 4.232 4.340 -0.006 0.000 0.232 257 R C 2.110 178.516 176.300 0.176 0.000 1.117 257 R CA 0.987 57.282 56.100 0.325 0.000 0.981 257 R CB -0.137 30.286 30.300 0.206 0.000 0.870 257 R HN 0.332 nan 8.270 nan 0.000 0.451 258 R N -0.559 120.013 120.500 0.119 0.000 2.310 258 R HA 0.017 4.354 4.340 -0.006 0.000 0.202 258 R C 1.108 177.439 176.300 0.051 0.000 0.933 258 R CA 1.338 57.481 56.100 0.073 0.000 1.054 258 R CB 0.498 30.833 30.300 0.059 0.000 0.985 258 R HN 0.324 nan 8.270 nan 0.000 0.489 259 T N -5.305 109.277 114.554 0.048 0.000 3.100 259 T HA 0.134 4.480 4.350 -0.006 0.000 0.255 259 T C 0.352 174.989 174.700 -0.104 0.000 0.893 259 T CA -0.321 61.786 62.100 0.012 0.000 0.882 259 T CB 0.294 69.186 68.868 0.040 0.000 1.266 259 T HN -0.167 nan 8.240 nan 0.000 0.528 260 V N 4.418 124.245 119.914 -0.145 0.000 2.368 260 V HA 0.420 4.536 4.120 -0.006 0.000 0.266 260 V C -2.514 173.515 176.094 -0.109 0.000 1.045 260 V CA -1.982 60.059 62.300 -0.432 0.000 0.899 260 V CB 0.592 32.058 31.823 -0.594 0.000 1.006 260 V HN 0.230 nan 8.190 nan 0.000 0.470 261 P HA 0.126 nan 4.420 nan 0.000 0.267 261 P C -2.031 175.353 177.300 0.139 0.000 1.200 261 P CA -1.019 62.040 63.100 -0.069 0.000 0.772 261 P CB 0.146 31.758 31.700 -0.146 0.000 0.855 262 P HA -0.192 nan 4.420 nan 0.000 0.219 262 P C 1.113 178.435 177.300 0.036 0.000 1.146 262 P CA 1.588 64.668 63.100 -0.034 0.000 0.808 262 P CB -0.284 31.340 31.700 -0.127 0.000 0.779 263 A N -0.753 122.080 122.820 0.022 0.000 2.070 263 A HA -0.061 4.255 4.320 -0.006 0.000 0.220 263 A C 1.086 178.668 177.584 -0.005 0.000 1.159 263 A CA 0.664 52.697 52.037 -0.005 0.000 0.656 263 A CB -1.273 17.707 19.000 -0.032 0.000 0.800 263 A HN 0.038 nan 8.150 nan 0.000 0.453 264 V N 1.052 120.996 119.914 0.049 0.000 2.599 264 V HA -0.015 4.101 4.120 -0.006 0.000 0.300 264 V C 1.666 177.781 176.094 0.036 0.000 1.034 264 V CA 0.958 63.263 62.300 0.008 0.000 1.115 264 V CB 0.742 32.523 31.823 -0.070 0.000 0.934 264 V HN 0.540 nan 8.190 nan 0.000 0.485 265 T N 3.457 117.948 114.554 -0.105 0.000 2.867 265 T HA 0.155 4.502 4.350 -0.006 0.000 0.268 265 T C 0.695 175.303 174.700 -0.153 0.000 1.057 265 T CA 1.323 63.292 62.100 -0.218 0.000 1.136 265 T CB 0.031 68.616 68.868 -0.472 0.000 0.874 265 T HN 0.988 nan 8.240 nan 0.000 0.466 266 G N -0.391 108.323 108.800 -0.143 0.000 2.632 266 G HA2 0.500 4.457 3.960 -0.006 0.000 0.292 266 G HA3 0.500 4.457 3.960 -0.006 0.000 0.292 266 G C -2.035 172.716 174.900 -0.249 0.000 1.465 266 G CA -0.642 44.370 45.100 -0.147 0.000 0.824 266 G HN 0.055 nan 8.290 nan 0.000 0.509 267 V N 1.209 120.934 119.914 -0.315 0.000 2.409 267 V HA 0.665 4.781 4.120 -0.006 0.000 0.291 267 V C 0.177 175.949 176.094 -0.537 0.000 1.020 267 V CA -0.362 61.630 62.300 -0.514 0.000 0.848 267 V CB 1.577 32.955 31.823 -0.740 0.000 0.990 267 V HN 1.095 nan 8.190 nan 0.000 0.430 268 T N 1.931 116.209 114.554 -0.459 0.000 3.053 268 T HA 0.574 4.921 4.350 -0.006 0.000 0.363 268 T C -0.443 174.125 174.700 -0.221 0.000 1.239 268 T CA -0.414 61.487 62.100 -0.332 0.000 1.071 268 T CB -0.235 68.475 68.868 -0.262 0.000 1.089 268 T HN 0.122 nan 8.240 nan 0.000 0.527 269 F N 3.161 123.121 119.950 0.017 0.000 2.602 269 F HA 0.346 4.869 4.527 -0.007 0.000 0.367 269 F C 0.839 176.795 175.800 0.259 0.000 1.126 269 F CA -1.084 56.992 58.000 0.127 0.000 1.321 269 F CB 0.213 39.326 39.000 0.188 0.000 1.094 269 F HN 0.560 nan 8.300 nan 0.000 0.594 270 L N 0.256 121.738 121.223 0.431 0.000 2.379 270 L HA 0.549 4.885 4.340 -0.006 0.000 0.269 270 L C 0.790 177.844 176.870 0.306 0.000 1.084 270 L CA -0.231 54.817 54.840 0.347 0.000 0.802 270 L CB 1.089 43.268 42.059 0.200 0.000 1.175 270 L HN 0.589 nan 8.230 nan 0.000 0.448 271 S N -0.327 115.441 115.700 0.113 0.000 2.503 271 S HA 0.429 4.896 4.470 -0.006 0.000 0.217 271 S C 1.242 175.808 174.600 -0.057 0.000 0.999 271 S CA 0.099 58.209 58.200 -0.151 0.000 0.914 271 S CB -0.716 62.132 63.200 -0.587 0.000 0.782 271 S HN 1.635 nan 8.310 nan 0.000 0.520 272 G N 1.725 110.530 108.800 0.008 0.000 2.596 272 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.304 272 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.304 272 G C 0.770 175.673 174.900 0.004 0.000 1.189 272 G CA 0.153 45.266 45.100 0.022 0.000 0.986 272 G HN 1.365 nan 8.290 nan 0.000 0.548 273 G N 0.380 109.192 108.800 0.021 0.000 3.277 273 G HA2 0.466 4.422 3.960 -0.006 0.000 0.243 273 G HA3 0.466 4.422 3.960 -0.006 0.000 0.243 273 G C 0.638 175.542 174.900 0.006 0.000 1.107 273 G CA 0.866 45.984 45.100 0.030 0.000 0.771 273 G HN 0.762 nan 8.290 nan 0.000 0.544 274 Q N 1.247 121.028 119.800 -0.032 0.000 2.392 274 Q HA 0.324 4.660 4.340 -0.006 0.000 0.262 274 Q C 0.733 176.692 176.000 -0.069 0.000 1.003 274 Q CA -0.107 55.665 55.803 -0.051 0.000 0.888 274 Q CB 0.966 29.655 28.738 -0.083 0.000 1.260 274 Q HN 0.374 nan 8.270 nan 0.000 0.435 275 S N 0.873 116.546 115.700 -0.045 0.000 2.608 275 S HA 0.026 4.493 4.470 -0.006 0.000 0.261 275 S C 0.726 175.283 174.600 -0.071 0.000 1.314 275 S CA -0.527 57.649 58.200 -0.039 0.000 0.992 275 S CB 0.870 64.063 63.200 -0.012 0.000 0.935 275 S HN 0.677 nan 8.310 nan 0.000 0.564 276 E N 0.561 120.728 120.200 -0.055 0.000 2.049 276 E HA -0.236 4.110 4.350 -0.006 0.000 0.198 276 E C 1.925 178.488 176.600 -0.062 0.000 1.007 276 E CA 1.706 58.064 56.400 -0.069 0.000 0.809 276 E CB -0.208 29.476 29.700 -0.027 0.000 0.749 276 E HN 0.859 nan 8.360 nan 0.000 0.450 277 E N 1.057 121.246 120.200 -0.018 0.000 2.106 277 E HA -0.220 4.126 4.350 -0.006 0.000 0.192 277 E C 1.866 178.470 176.600 0.007 0.000 0.984 277 E CA 1.351 57.762 56.400 0.017 0.000 0.806 277 E CB -0.017 29.712 29.700 0.049 0.000 0.750 277 E HN 0.101 nan 8.360 nan 0.000 0.458 278 E N 0.193 120.392 120.200 -0.001 0.000 2.085 278 E HA -0.147 4.200 4.350 -0.006 0.000 0.194 278 E C 1.835 178.424 176.600 -0.018 0.000 0.994 278 E CA 1.693 58.102 56.400 0.016 0.000 0.801 278 E CB -0.604 29.116 29.700 0.032 0.000 0.743 278 E HN 0.314 nan 8.360 nan 0.000 0.453 279 A N -0.240 122.533 122.820 -0.078 0.000 1.933 279 A HA -0.150 4.167 4.320 -0.006 0.000 0.218 279 A C 2.414 180.012 177.584 0.024 0.000 1.175 279 A CA 1.887 53.854 52.037 -0.117 0.000 0.628 279 A CB -0.606 18.124 19.000 -0.450 0.000 0.814 279 A HN 0.300 nan 8.150 nan 0.000 0.444 280 S N -0.208 115.482 115.700 -0.017 0.000 2.357 280 S HA -0.034 4.432 4.470 -0.006 0.000 0.221 280 S C 1.813 176.422 174.600 0.014 0.000 1.031 280 S CA 1.241 59.399 58.200 -0.070 0.000 0.982 280 S CB -0.441 62.573 63.200 -0.309 0.000 0.853 280 S HN 0.545 nan 8.310 nan 0.000 0.458 281 I N 2.318 122.906 120.570 0.031 0.000 2.163 281 I HA -0.219 3.948 4.170 -0.006 0.000 0.243 281 I C 2.117 178.189 176.117 -0.076 0.000 1.085 281 I CA 0.977 62.251 61.300 -0.044 0.000 1.347 281 I CB -0.469 37.345 38.000 -0.310 0.000 1.044 281 I HN 0.244 nan 8.210 nan 0.000 0.408 282 N N 0.738 119.414 118.700 -0.041 0.000 2.188 282 N HA -0.152 4.584 4.740 -0.006 0.000 0.184 282 N C 1.813 177.315 175.510 -0.013 0.000 1.018 282 N CA 1.082 54.135 53.050 0.004 0.000 0.858 282 N CB -0.399 38.100 38.487 0.020 0.000 0.989 282 N HN 0.214 nan 8.380 nan 0.000 0.426 283 L N 1.571 122.806 121.223 0.021 0.000 2.083 283 L HA -0.078 4.259 4.340 -0.006 0.000 0.209 283 L C 1.801 178.715 176.870 0.074 0.000 1.083 283 L CA 1.612 56.484 54.840 0.053 0.000 0.752 283 L CB -0.965 41.184 42.059 0.151 0.000 0.899 283 L HN 0.090 nan 8.230 nan 0.000 0.433 284 N N -0.288 118.457 118.700 0.076 0.000 2.120 284 N HA -0.161 4.576 4.740 -0.006 0.000 0.188 284 N C 1.835 177.389 175.510 0.074 0.000 1.024 284 N CA 1.606 54.714 53.050 0.097 0.000 0.852 284 N CB -0.245 38.332 38.487 0.150 0.000 1.003 284 N HN 0.464 nan 8.380 nan 0.000 0.424 285 A N 0.449 123.300 122.820 0.051 0.000 1.933 285 A HA -0.069 4.248 4.320 -0.006 0.000 0.218 285 A C 2.291 179.910 177.584 0.059 0.000 1.175 285 A CA 1.092 53.160 52.037 0.053 0.000 0.628 285 A CB -0.780 18.257 19.000 0.061 0.000 0.814 285 A HN 0.419 nan 8.150 nan 0.000 0.444 286 I N 0.028 120.627 120.570 0.048 0.000 2.286 286 I HA -0.249 3.917 4.170 -0.006 0.000 0.248 286 I C 1.954 178.139 176.117 0.113 0.000 1.115 286 I CA 1.138 62.477 61.300 0.066 0.000 1.392 286 I CB -0.337 37.674 38.000 0.017 0.000 1.065 286 I HN 0.368 nan 8.210 nan 0.000 0.418 287 N N 0.698 119.466 118.700 0.113 0.000 2.457 287 N HA -0.082 4.654 4.740 -0.006 0.000 0.180 287 N C 1.412 176.973 175.510 0.085 0.000 1.050 287 N CA 0.771 53.890 53.050 0.114 0.000 0.906 287 N CB 0.145 38.701 38.487 0.116 0.000 0.968 287 N HN 0.434 nan 8.380 nan 0.000 0.445 288 K N 0.094 120.538 120.400 0.073 0.000 2.379 288 K HA 0.096 4.413 4.320 -0.006 0.000 0.194 288 K C 0.538 177.171 176.600 0.054 0.000 1.031 288 K CA -0.201 56.121 56.287 0.057 0.000 1.037 288 K CB 0.349 32.879 32.500 0.050 0.000 0.824 288 K HN 0.017 nan 8.250 nan 0.000 0.516 289 C N 3.830 123.169 119.300 0.065 0.000 2.590 289 C HA 0.039 4.496 4.460 -0.006 0.000 0.411 289 C C -0.624 174.396 174.990 0.051 0.000 1.420 289 C CA -1.630 57.425 59.018 0.062 0.000 1.643 289 C CB 0.403 28.190 27.740 0.079 0.000 2.528 289 C HN 0.379 nan 8.230 nan 0.000 0.606 290 P HA -0.075 nan 4.420 nan 0.000 0.223 290 P C 0.461 177.773 177.300 0.019 0.000 1.151 290 P CA 0.925 64.041 63.100 0.026 0.000 0.787 290 P CB -0.049 31.664 31.700 0.022 0.000 0.788 291 L N 0.161 121.401 121.223 0.029 0.000 2.503 291 L HA -0.007 4.329 4.340 -0.006 0.000 0.287 291 L C 1.308 178.175 176.870 -0.005 0.000 1.252 291 L CA -0.289 54.563 54.840 0.020 0.000 0.835 291 L CB -0.205 41.880 42.059 0.045 0.000 1.099 291 L HN -0.032 nan 8.230 nan 0.000 0.516 292 L N 2.551 123.751 121.223 -0.039 0.000 2.361 292 L HA 0.143 4.479 4.340 -0.006 0.000 0.278 292 L C -0.527 176.231 176.870 -0.186 0.000 1.113 292 L CA -0.115 54.665 54.840 -0.099 0.000 0.849 292 L CB 0.153 42.147 42.059 -0.108 0.000 1.155 292 L HN 0.522 nan 8.230 nan 0.000 0.452 293 K N 6.775 127.033 120.400 -0.237 0.000 2.507 293 K HA 0.355 4.672 4.320 -0.006 0.000 0.253 293 K C -1.890 174.340 176.600 -0.616 0.000 0.969 293 K CA -1.167 54.845 56.287 -0.459 0.000 0.908 293 K CB 1.324 33.794 32.500 -0.050 0.000 1.127 293 K HN 0.379 nan 8.250 nan 0.000 0.437 294 P HA -0.001 nan 4.420 nan 0.000 0.255 294 P C -0.979 175.906 177.300 -0.692 0.000 1.301 294 P CA 0.103 62.688 63.100 -0.859 0.000 0.817 294 P CB 0.171 31.360 31.700 -0.852 0.000 1.259 295 W N -0.754 120.513 121.300 -0.055 0.000 3.083 295 W HA 0.659 5.315 4.660 -0.006 0.000 0.333 295 W C -0.662 175.812 176.519 -0.074 0.000 1.217 295 W CA -1.694 55.600 57.345 -0.084 0.000 1.170 295 W CB 0.956 30.347 29.460 -0.116 0.000 1.437 295 W HN -0.220 nan 8.180 nan 0.000 0.557 296 A N 2.183 125.107 122.820 0.173 0.000 2.498 296 A HA 0.495 4.811 4.320 -0.006 0.000 0.239 296 A C -0.603 177.035 177.584 0.090 0.000 1.068 296 A CA 0.067 52.153 52.037 0.082 0.000 0.766 296 A CB 0.270 19.257 19.000 -0.021 0.000 1.003 296 A HN 0.637 nan 8.150 nan 0.000 0.497 297 L N 2.971 124.262 121.223 0.114 0.000 2.366 297 L HA 0.436 4.773 4.340 -0.006 0.000 0.266 297 L C 0.427 177.384 176.870 0.144 0.000 1.010 297 L CA -0.125 54.803 54.840 0.147 0.000 0.879 297 L CB 1.308 43.559 42.059 0.320 0.000 1.228 297 L HN 0.926 nan 8.230 nan 0.000 0.439 298 T N 1.648 116.215 114.554 0.022 0.000 2.604 298 T HA 0.663 5.009 4.350 -0.006 0.000 0.267 298 T C -1.166 173.545 174.700 0.019 0.000 0.923 298 T CA -0.366 61.743 62.100 0.016 0.000 1.077 298 T CB 1.144 69.889 68.868 -0.204 0.000 1.392 298 T HN 0.198 nan 8.240 nan 0.000 0.531 299 F N 0.174 119.976 119.950 -0.247 0.000 2.507 299 F HA 0.839 5.362 4.527 -0.007 0.000 0.327 299 F C 0.046 175.624 175.800 -0.369 0.000 1.068 299 F CA -1.124 56.550 58.000 -0.543 0.000 0.965 299 F CB 1.690 39.947 39.000 -1.237 0.000 1.192 299 F HN 0.347 nan 8.300 nan 0.000 0.476 300 S N 2.282 117.922 115.700 -0.101 0.000 2.293 300 S HA 0.419 4.885 4.470 -0.006 0.000 0.154 300 S C -1.818 172.992 174.600 0.349 0.000 1.602 300 S CA -0.388 57.847 58.200 0.058 0.000 1.260 300 S CB -0.574 62.648 63.200 0.036 0.000 1.270 300 S HN 0.508 nan 8.310 nan 0.000 0.416 301 Y N 1.045 121.517 120.300 0.288 0.000 2.361 301 Y HA 0.654 5.200 4.550 -0.006 0.000 0.332 301 Y C 1.176 177.165 175.900 0.148 0.000 1.101 301 Y CA -0.844 57.378 58.100 0.204 0.000 1.137 301 Y CB 1.370 39.940 38.460 0.183 0.000 1.207 301 Y HN 0.491 nan 8.280 nan 0.000 0.463 302 G N 2.203 111.154 108.800 0.251 0.000 2.534 302 G HA2 0.026 3.982 3.960 -0.006 0.000 0.224 302 G HA3 0.026 3.982 3.960 -0.006 0.000 0.224 302 G C 1.308 176.275 174.900 0.112 0.000 1.822 302 G CA -0.198 44.989 45.100 0.146 0.000 0.805 302 G HN 0.537 nan 8.290 nan 0.000 0.649 303 R N 0.638 121.175 120.500 0.061 0.000 2.105 303 R HA -0.004 4.333 4.340 -0.006 0.000 0.239 303 R C 2.735 179.045 176.300 0.016 0.000 1.135 303 R CA 1.282 57.403 56.100 0.035 0.000 0.967 303 R CB -0.345 29.958 30.300 0.005 0.000 0.861 303 R HN 0.343 nan 8.270 nan 0.000 0.442 304 A N 0.093 122.885 122.820 -0.048 0.000 2.178 304 A HA -0.077 4.240 4.320 -0.006 0.000 0.218 304 A C 1.818 179.426 177.584 0.040 0.000 1.157 304 A CA 1.087 53.048 52.037 -0.127 0.000 0.689 304 A CB -0.122 18.522 19.000 -0.593 0.000 0.787 304 A HN 0.247 nan 8.150 nan 0.000 0.465 305 L N -2.569 118.743 121.223 0.148 0.000 2.642 305 L HA 0.090 4.427 4.340 -0.006 0.000 0.233 305 L C 2.236 179.242 176.870 0.226 0.000 1.077 305 L CA 0.331 55.302 54.840 0.218 0.000 0.879 305 L CB 0.148 42.404 42.059 0.328 0.000 1.151 305 L HN 0.359 nan 8.230 nan 0.000 0.495 306 Q N -0.587 119.302 119.800 0.149 0.000 2.378 306 Q HA 0.181 4.518 4.340 -0.006 0.000 0.229 306 Q C 2.260 178.346 176.000 0.143 0.000 0.882 306 Q CA 0.610 56.500 55.803 0.144 0.000 0.936 306 Q CB 0.413 29.241 28.738 0.151 0.000 1.092 306 Q HN 0.405 nan 8.270 nan 0.000 0.535 307 A N 1.274 124.152 122.820 0.097 0.000 1.881 307 A HA -0.295 4.022 4.320 -0.006 0.000 0.219 307 A C 2.238 179.873 177.584 0.085 0.000 1.215 307 A CA 2.356 54.436 52.037 0.072 0.000 0.648 307 A CB -0.875 18.149 19.000 0.040 0.000 0.832 307 A HN 0.272 nan 8.150 nan 0.000 0.455 308 S N -0.604 115.149 115.700 0.089 0.000 2.383 308 S HA 0.045 4.511 4.470 -0.006 0.000 0.227 308 S C 2.272 176.950 174.600 0.130 0.000 1.026 308 S CA 1.124 59.380 58.200 0.092 0.000 0.981 308 S CB -0.469 62.779 63.200 0.079 0.000 0.818 308 S HN 0.839 nan 8.310 nan 0.000 0.472 309 A N 1.356 124.275 122.820 0.165 0.000 1.877 309 A HA -0.032 4.285 4.320 -0.006 0.000 0.216 309 A C 2.115 179.869 177.584 0.283 0.000 1.186 309 A CA 1.306 53.469 52.037 0.211 0.000 0.620 309 A CB -0.748 18.372 19.000 0.200 0.000 0.822 309 A HN 0.419 nan 8.150 nan 0.000 0.443 310 L N -0.009 121.374 121.223 0.266 0.000 2.012 310 L HA -0.166 4.170 4.340 -0.006 0.000 0.210 310 L C 2.373 179.357 176.870 0.190 0.000 1.073 310 L CA 2.659 57.635 54.840 0.228 0.000 0.748 310 L CB -0.433 41.660 42.059 0.056 0.000 0.891 310 L HN 0.467 nan 8.230 nan 0.000 0.431 311 K N -0.834 119.639 120.400 0.122 0.000 2.057 311 K HA -0.169 4.147 4.320 -0.006 0.000 0.207 311 K C 1.977 178.634 176.600 0.096 0.000 1.049 311 K CA 1.330 57.662 56.287 0.074 0.000 0.931 311 K CB -0.244 32.289 32.500 0.054 0.000 0.714 311 K HN 0.447 nan 8.250 nan 0.000 0.440 312 A N 0.560 123.467 122.820 0.145 0.000 1.930 312 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 312 A C 1.861 179.578 177.584 0.221 0.000 1.175 312 A CA 1.347 53.476 52.037 0.153 0.000 0.627 312 A CB -0.955 18.138 19.000 0.155 0.000 0.815 312 A HN 0.723 nan 8.150 nan 0.000 0.443 313 W N 0.366 121.715 121.300 0.081 0.000 2.354 313 W HA 0.073 4.729 4.660 -0.007 0.000 0.315 313 W C 1.621 178.180 176.519 0.065 0.000 1.206 313 W CA 2.016 59.425 57.345 0.108 0.000 1.290 313 W CB -0.764 28.794 29.460 0.164 0.000 1.152 313 W HN 0.726 nan 8.180 nan 0.000 0.489 314 G N -0.197 108.500 108.800 -0.171 0.000 2.212 314 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.267 314 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.267 314 G C 1.325 175.773 174.900 -0.753 0.000 1.002 314 G CA 1.276 46.149 45.100 -0.379 0.000 0.729 314 G HN 1.611 nan 8.290 nan 0.000 0.517 315 G N -1.568 106.195 108.800 -1.729 0.000 2.162 315 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.260 315 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.260 315 G C 0.246 174.684 174.900 -0.769 0.000 0.976 315 G CA 1.133 45.239 45.100 -1.657 0.000 0.655 315 G HN 1.050 nan 8.290 nan 0.000 0.533 316 K N 0.462 120.546 120.400 -0.526 0.000 2.240 316 K HA 0.364 4.681 4.320 -0.006 0.000 0.271 316 K C 1.336 178.035 176.600 0.166 0.000 1.018 316 K CA -0.499 55.717 56.287 -0.118 0.000 0.874 316 K CB 1.630 34.084 32.500 -0.076 0.000 1.098 316 K HN 0.062 nan 8.250 nan 0.000 0.458 317 K N 3.937 124.398 120.400 0.102 0.000 2.152 317 K HA -0.217 4.099 4.320 -0.006 0.000 0.206 317 K C 0.506 177.257 176.600 0.251 0.000 1.048 317 K CA 1.841 58.236 56.287 0.179 0.000 0.933 317 K CB 0.243 32.720 32.500 -0.039 0.000 0.721 317 K HN 0.623 nan 8.250 nan 0.000 0.447 318 E N 0.169 120.461 120.200 0.153 0.000 2.409 318 E HA -0.094 4.253 4.350 -0.006 0.000 0.198 318 E C 0.895 177.592 176.600 0.162 0.000 1.024 318 E CA 0.705 57.184 56.400 0.133 0.000 0.861 318 E CB -0.185 29.561 29.700 0.078 0.000 0.788 318 E HN 0.556 nan 8.360 nan 0.000 0.521 319 N N 0.502 119.337 118.700 0.225 0.000 2.322 319 N HA 0.011 4.747 4.740 -0.006 0.000 0.194 319 N C 1.355 177.039 175.510 0.289 0.000 1.126 319 N CA -0.377 52.816 53.050 0.238 0.000 0.845 319 N CB 0.270 38.904 38.487 0.244 0.000 0.976 319 N HN 0.014 nan 8.380 nan 0.000 0.475 320 L N 1.759 123.163 121.223 0.302 0.000 1.963 320 L HA -0.244 4.093 4.340 -0.006 0.000 0.220 320 L C 1.819 178.758 176.870 0.115 0.000 1.076 320 L CA 1.954 56.924 54.840 0.217 0.000 0.772 320 L CB -0.314 41.871 42.059 0.210 0.000 0.892 320 L HN 0.003 nan 8.230 nan 0.000 0.435 321 K N -0.742 119.720 120.400 0.104 0.000 2.097 321 K HA -0.103 4.214 4.320 -0.006 0.000 0.206 321 K C 2.063 178.712 176.600 0.081 0.000 1.049 321 K CA 1.265 57.596 56.287 0.073 0.000 0.933 321 K CB -0.422 32.117 32.500 0.064 0.000 0.717 321 K HN 0.529 nan 8.250 nan 0.000 0.442 322 A N 1.647 124.528 122.820 0.101 0.000 1.902 322 A HA -0.143 4.173 4.320 -0.006 0.000 0.217 322 A C 2.388 180.042 177.584 0.116 0.000 1.181 322 A CA 1.905 54.002 52.037 0.100 0.000 0.623 322 A CB -0.670 18.393 19.000 0.105 0.000 0.818 322 A HN 0.339 nan 8.150 nan 0.000 0.443 323 A N -0.700 122.209 122.820 0.149 0.000 1.902 323 A HA -0.205 4.111 4.320 -0.006 0.000 0.217 323 A C 2.116 179.776 177.584 0.127 0.000 1.181 323 A CA 1.619 53.756 52.037 0.166 0.000 0.623 323 A CB -0.587 18.546 19.000 0.220 0.000 0.818 323 A HN 0.655 nan 8.150 nan 0.000 0.443 324 Q N -1.101 118.751 119.800 0.088 0.000 2.124 324 Q HA -0.219 4.118 4.340 -0.006 0.000 0.202 324 Q C 2.046 178.115 176.000 0.116 0.000 0.977 324 Q CA 1.525 57.390 55.803 0.103 0.000 0.850 324 Q CB -0.143 28.625 28.738 0.051 0.000 0.901 324 Q HN 0.708 nan 8.270 nan 0.000 0.429 325 E N 0.912 121.159 120.200 0.079 0.000 2.110 325 E HA -0.187 4.159 4.350 -0.006 0.000 0.193 325 E C 1.741 178.373 176.600 0.053 0.000 0.988 325 E CA 1.040 57.470 56.400 0.051 0.000 0.804 325 E CB 0.129 29.857 29.700 0.046 0.000 0.745 325 E HN 0.219 nan 8.360 nan 0.000 0.458 326 E N -0.531 119.722 120.200 0.089 0.000 2.077 326 E HA -0.198 4.148 4.350 -0.006 0.000 0.193 326 E C 1.976 178.641 176.600 0.108 0.000 0.989 326 E CA 1.078 57.533 56.400 0.091 0.000 0.800 326 E CB -0.579 29.190 29.700 0.115 0.000 0.746 326 E HN 0.430 nan 8.360 nan 0.000 0.452 327 Y N 1.693 121.998 120.300 0.008 0.000 2.163 327 Y HA -0.184 4.362 4.550 -0.007 0.000 0.288 327 Y C 2.235 178.122 175.900 -0.022 0.000 1.136 327 Y CA 0.966 59.060 58.100 -0.010 0.000 1.147 327 Y CB -0.515 37.926 38.460 -0.032 0.000 0.987 327 Y HN -0.211 nan 8.280 nan 0.000 0.509 328 V N 1.260 121.018 119.914 -0.261 0.000 2.332 328 V HA -0.329 3.787 4.120 -0.006 0.000 0.248 328 V C 2.507 178.462 176.094 -0.233 0.000 1.055 328 V CA 2.377 64.472 62.300 -0.342 0.000 1.038 328 V CB -0.771 30.961 31.823 -0.152 0.000 0.651 328 V HN 0.383 nan 8.190 nan 0.000 0.450 329 K N -0.272 120.056 120.400 -0.121 0.000 2.057 329 K HA -0.208 4.109 4.320 -0.006 0.000 0.207 329 K C 2.380 178.909 176.600 -0.118 0.000 1.049 329 K CA 1.282 57.521 56.287 -0.080 0.000 0.931 329 K CB -0.028 32.458 32.500 -0.022 0.000 0.714 329 K HN 0.227 nan 8.250 nan 0.000 0.440 330 R N 0.085 120.507 120.500 -0.130 0.000 2.115 330 R HA 0.018 4.355 4.340 -0.006 0.000 0.226 330 R C 2.169 178.305 176.300 -0.274 0.000 1.100 330 R CA 1.166 57.170 56.100 -0.161 0.000 0.980 330 R CB -0.941 29.322 30.300 -0.062 0.000 0.875 330 R HN 0.308 nan 8.270 nan 0.000 0.445 331 A N 1.168 123.789 122.820 -0.332 0.000 1.902 331 A HA -0.079 4.237 4.320 -0.006 0.000 0.217 331 A C 2.333 179.758 177.584 -0.265 0.000 1.181 331 A CA 1.069 52.898 52.037 -0.347 0.000 0.623 331 A CB -0.551 18.166 19.000 -0.471 0.000 0.818 331 A HN 0.188 nan 8.150 nan 0.000 0.443 332 L N -0.823 120.273 121.223 -0.212 0.000 2.056 332 L HA -0.178 4.158 4.340 -0.006 0.000 0.207 332 L C 3.106 179.876 176.870 -0.166 0.000 1.078 332 L CA 0.984 55.743 54.840 -0.135 0.000 0.749 332 L CB -0.573 41.436 42.059 -0.083 0.000 0.901 332 L HN 0.442 nan 8.230 nan 0.000 0.433 333 A N 0.330 122.994 122.820 -0.260 0.000 1.877 333 A HA -0.208 4.108 4.320 -0.006 0.000 0.216 333 A C 2.056 179.254 177.584 -0.643 0.000 1.186 333 A CA 1.907 53.625 52.037 -0.531 0.000 0.620 333 A CB -0.554 18.064 19.000 -0.637 0.000 0.822 333 A HN 0.447 nan 8.150 nan 0.000 0.443 334 N N -0.281 118.074 118.700 -0.575 0.000 2.331 334 N HA -0.089 4.648 4.740 -0.006 0.000 0.180 334 N C 1.938 177.255 175.510 -0.322 0.000 1.019 334 N CA 1.243 53.900 53.050 -0.656 0.000 0.881 334 N CB -0.229 37.459 38.487 -1.332 0.000 0.972 334 N HN 0.498 nan 8.380 nan 0.000 0.435 335 S N 0.907 116.508 115.700 -0.165 0.000 2.383 335 S HA 0.054 4.520 4.470 -0.006 0.000 0.227 335 S C 1.980 176.608 174.600 0.047 0.000 1.026 335 S CA 0.536 58.782 58.200 0.077 0.000 0.981 335 S CB -0.054 63.172 63.200 0.044 0.000 0.818 335 S HN 0.203 nan 8.310 nan 0.000 0.472 336 L N 0.869 122.088 121.223 -0.006 0.000 2.109 336 L HA 0.038 4.375 4.340 -0.006 0.000 0.207 336 L C 2.965 179.884 176.870 0.080 0.000 1.086 336 L CA 1.033 55.910 54.840 0.061 0.000 0.760 336 L CB -0.690 41.451 42.059 0.138 0.000 0.910 336 L HN 0.409 nan 8.230 nan 0.000 0.437 337 A N 0.106 122.931 122.820 0.008 0.000 1.933 337 A HA -0.263 4.054 4.320 -0.006 0.000 0.218 337 A C 2.315 179.955 177.584 0.094 0.000 1.175 337 A CA 1.702 53.768 52.037 0.047 0.000 0.628 337 A CB -1.146 17.809 19.000 -0.076 0.000 0.814 337 A HN 0.711 nan 8.150 nan 0.000 0.444 338 C N -1.542 117.830 119.300 0.119 0.000 2.539 338 C HA 0.244 4.701 4.460 -0.006 0.000 0.271 338 C C 1.599 176.653 174.990 0.107 0.000 1.412 338 C CA 0.437 59.544 59.018 0.149 0.000 1.729 338 C CB -1.657 26.199 27.740 0.193 0.000 1.739 338 C HN 0.619 nan 8.230 nan 0.000 0.570 339 Q N 0.243 120.098 119.800 0.093 0.000 2.189 339 Q HA 0.279 4.615 4.340 -0.006 0.000 0.223 339 Q C 1.428 177.472 176.000 0.073 0.000 0.828 339 Q CA 0.421 56.268 55.803 0.073 0.000 0.967 339 Q CB 0.795 29.570 28.738 0.062 0.000 1.139 339 Q HN 0.728 nan 8.270 nan 0.000 0.497 340 G N 2.307 111.160 108.800 0.087 0.000 2.221 340 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.265 340 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.265 340 G C 0.381 175.327 174.900 0.077 0.000 1.041 340 G CA 0.619 45.769 45.100 0.082 0.000 0.807 340 G HN 0.282 nan 8.290 nan 0.000 0.502 341 K N -1.019 119.437 120.400 0.094 0.000 2.506 341 K HA 0.205 4.522 4.320 -0.006 0.000 0.204 341 K C 0.023 176.696 176.600 0.123 0.000 1.045 341 K CA -0.632 55.705 56.287 0.083 0.000 1.074 341 K CB 0.883 33.422 32.500 0.066 0.000 0.842 341 K HN 0.340 nan 8.250 nan 0.000 0.514 342 Y N 1.671 121.968 120.300 -0.005 0.000 2.336 342 Y HA 0.174 4.720 4.550 -0.007 0.000 0.335 342 Y C -0.491 175.396 175.900 -0.023 0.000 1.046 342 Y CA 0.033 58.122 58.100 -0.017 0.000 1.198 342 Y CB 1.092 39.537 38.460 -0.025 0.000 1.182 342 Y HN -0.181 nan 8.280 nan 0.000 0.502 343 T N 5.605 119.836 114.554 -0.539 0.000 2.847 343 T HA 0.295 4.641 4.350 -0.006 0.000 0.291 343 T C -0.458 173.828 174.700 -0.691 0.000 0.998 343 T CA -0.619 61.193 62.100 -0.480 0.000 0.967 343 T CB 1.000 69.735 68.868 -0.222 0.000 0.954 343 T HN 0.659 nan 8.240 nan 0.000 0.441 344 S N 0.000 115.327 115.700 -0.621 0.000 2.498 344 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 344 S CA 0.000 57.941 58.200 -0.432 0.000 1.107 344 S CB 0.000 63.029 63.200 -0.285 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517