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 2zj0_1_C DATA FIRST_RESID 11 DATA SEQUENCE LTPDVRNGID FKIADLSLAD FGRKELRIAE HEMPGLMSLR REYAEVQPLK DATA SEQUENCE GARISGSLHM TVQTAVLIET LTALGAEVRW ASCNIFSTQD HAAAAVVVGP DATA SEQUENCE HGTPDEPKGV PVFAWKGETL EEYWWAAEQM LTWPDPDKPA NMILDDGGDA DATA SEQUENCE TMLVLRGMQY EKAGVVPPAE EDDPAEWKVF LNLLRTRFET DKDKWTKIAE DATA SEQUENCE SVKGVTEETT TGVLRLYQFA AAGDLAFPAI NVNDSVTKSK FDNKYGTRHS DATA SEQUENCE LIDGINRGTD ALIGGKKVLI CGYGDVGKGC AEAMKGQGAR VSVTEIDPIN DATA SEQUENCE ALQAMMEGFD VVTVEEAIGD ADIVVTATGN KDIIMLEHIK AMKDHAILGN DATA SEQUENCE IGHFDNEIDM AGLERSGATR VNVKPQVDLW TFGDTGRSII VLSEGRLLNL DATA SEQUENCE GNATGHPSFV MSNSFANQTI AQIELWTKND EYDNEVYRLP KHLDEKVARI DATA SEQUENCE HVEALGGHLT KLTKEQAEYL GVDVEGPYKP DHYRY 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.740 176.870 -0.217 0.000 1.165 11 L CA 0.000 54.529 54.840 -0.518 0.000 0.813 11 L CB 0.000 41.327 42.059 -1.220 0.000 0.961 12 T N 0.235 114.768 114.554 -0.034 0.000 2.956 12 T HA 0.707 5.053 4.350 -0.006 0.000 0.312 12 T C -2.997 171.894 174.700 0.318 0.000 1.151 12 T CA -1.722 60.525 62.100 0.244 0.000 1.024 12 T CB 2.258 71.187 68.868 0.103 0.000 1.140 12 T HN 0.183 nan 8.240 nan 0.000 0.473 13 P HA 0.416 nan 4.420 nan 0.000 0.274 13 P C -0.898 176.428 177.300 0.042 0.000 1.246 13 P CA -0.231 63.059 63.100 0.317 0.000 0.795 13 P CB 0.526 32.382 31.700 0.261 0.000 1.006 14 D N -0.420 119.879 120.400 -0.169 0.000 2.294 14 D HA 0.436 5.073 4.640 -0.006 0.000 0.250 14 D C -0.256 175.676 176.300 -0.612 0.000 1.058 14 D CA -0.231 53.503 54.000 -0.443 0.000 0.950 14 D CB 1.211 41.596 40.800 -0.693 0.000 1.158 14 D HN 0.004 nan 8.370 nan 0.000 0.453 15 V N 0.960 120.629 119.914 -0.408 0.000 2.962 15 V HA 0.638 4.755 4.120 -0.006 0.000 0.313 15 V C -0.199 175.861 176.094 -0.057 0.000 1.099 15 V CA -0.830 61.338 62.300 -0.219 0.000 0.971 15 V CB 2.496 34.272 31.823 -0.077 0.000 1.028 15 V HN 0.466 nan 8.190 nan 0.000 0.430 16 R N 3.057 123.635 120.500 0.129 0.000 3.008 16 R HA 0.264 4.600 4.340 -0.006 0.000 0.284 16 R C -0.319 176.073 176.300 0.154 0.000 1.187 16 R CA -0.335 55.873 56.100 0.180 0.000 1.139 16 R CB 0.556 31.041 30.300 0.308 0.000 1.273 16 R HN 0.856 nan 8.270 nan 0.000 0.410 17 N N 2.262 121.014 118.700 0.087 0.000 2.754 17 N HA -0.185 4.551 4.740 -0.006 0.000 0.248 17 N C 0.405 175.952 175.510 0.061 0.000 1.093 17 N CA 2.227 55.315 53.050 0.063 0.000 0.699 17 N CB -1.079 37.440 38.487 0.054 0.000 1.016 17 N HN 1.111 nan 8.380 nan 0.000 0.552 18 G N -1.586 107.250 108.800 0.061 0.000 2.199 18 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.254 18 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.254 18 G C 0.106 175.041 174.900 0.059 0.000 0.982 18 G CA 0.376 45.506 45.100 0.050 0.000 0.632 18 G HN 0.549 nan 8.290 nan 0.000 0.529 19 I N 2.669 123.299 120.570 0.100 0.000 2.354 19 I HA 0.402 4.568 4.170 -0.006 0.000 0.292 19 I C -0.373 175.855 176.117 0.184 0.000 0.989 19 I CA -1.087 60.290 61.300 0.129 0.000 1.188 19 I CB 1.477 39.562 38.000 0.142 0.000 1.342 19 I HN 0.191 nan 8.210 nan 0.000 0.457 20 D N 6.919 127.376 120.400 0.096 0.000 2.255 20 D HA 0.574 5.210 4.640 -0.006 0.000 0.249 20 D C -0.592 175.716 176.300 0.013 0.000 1.078 20 D CA -0.217 53.795 54.000 0.021 0.000 0.896 20 D CB 1.451 42.312 40.800 0.102 0.000 1.194 20 D HN 0.375 nan 8.370 nan 0.000 0.429 21 F N -2.083 117.818 119.950 -0.082 0.000 2.741 21 F HA 0.637 5.160 4.527 -0.006 0.000 0.311 21 F C -1.388 174.432 175.800 0.034 0.000 1.149 21 F CA -1.326 56.414 58.000 -0.433 0.000 0.930 21 F CB 1.642 40.446 39.000 -0.327 0.000 1.312 21 F HN 0.242 nan 8.300 nan 0.000 0.450 22 K N 2.728 123.324 120.400 0.327 0.000 2.690 22 K HA 0.688 5.004 4.320 -0.006 0.000 0.243 22 K C -1.557 175.338 176.600 0.491 0.000 0.982 22 K CA -0.346 56.233 56.287 0.486 0.000 0.955 22 K CB 1.226 34.234 32.500 0.846 0.000 1.185 22 K HN 0.831 nan 8.250 nan 0.000 0.467 23 I N -0.345 120.433 120.570 0.347 0.000 3.294 23 I HA 0.760 4.926 4.170 -0.006 0.000 0.311 23 I C 0.634 176.800 176.117 0.082 0.000 1.111 23 I CA -0.863 60.609 61.300 0.287 0.000 0.976 23 I CB 1.877 39.984 38.000 0.178 0.000 1.260 23 I HN 0.406 nan 8.210 nan 0.000 0.474 24 A N 0.420 123.313 122.820 0.122 0.000 1.832 24 A HA 0.050 4.366 4.320 -0.006 0.000 0.214 24 A C 0.509 178.105 177.584 0.021 0.000 1.204 24 A CA 1.964 54.019 52.037 0.030 0.000 0.606 24 A CB -0.445 18.642 19.000 0.146 0.000 0.849 24 A HN 0.855 nan 8.150 nan 0.000 0.445 25 D N -1.976 118.457 120.400 0.055 0.000 2.613 25 D HA 0.325 4.961 4.640 -0.006 0.000 0.230 25 D C 0.047 176.365 176.300 0.030 0.000 1.365 25 D CA -0.559 53.468 54.000 0.045 0.000 0.976 25 D CB 0.955 41.790 40.800 0.059 0.000 1.415 25 D HN -0.081 nan 8.370 nan 0.000 0.589 26 L N 2.795 124.022 121.223 0.006 0.000 2.191 26 L HA -0.069 4.268 4.340 -0.006 0.000 0.212 26 L C 2.319 179.180 176.870 -0.016 0.000 1.103 26 L CA 1.783 56.595 54.840 -0.047 0.000 0.769 26 L CB -1.006 41.006 42.059 -0.078 0.000 0.908 26 L HN 0.586 nan 8.230 nan 0.000 0.438 27 S N -1.750 113.960 115.700 0.016 0.000 2.547 27 S HA -0.078 4.388 4.470 -0.006 0.000 0.235 27 S C 1.718 176.351 174.600 0.056 0.000 0.980 27 S CA 0.426 58.643 58.200 0.028 0.000 0.941 27 S CB -0.564 62.654 63.200 0.030 0.000 0.763 27 S HN 0.471 nan 8.310 nan 0.000 0.532 28 L N 0.775 122.045 121.223 0.079 0.000 2.610 28 L HA 0.226 4.562 4.340 -0.006 0.000 0.232 28 L C 2.768 179.713 176.870 0.125 0.000 1.149 28 L CA 0.437 55.365 54.840 0.148 0.000 0.872 28 L CB -0.689 41.483 42.059 0.189 0.000 0.992 28 L HN 0.422 nan 8.230 nan 0.000 0.447 29 A N 0.334 123.185 122.820 0.051 0.000 1.978 29 A HA -0.251 4.066 4.320 -0.006 0.000 0.220 29 A C 1.862 179.470 177.584 0.041 0.000 1.170 29 A CA 2.102 54.146 52.037 0.012 0.000 0.636 29 A CB -0.340 18.642 19.000 -0.029 0.000 0.810 29 A HN 0.327 nan 8.150 nan 0.000 0.448 30 D N -1.486 118.959 120.400 0.076 0.000 2.103 30 D HA -0.069 4.568 4.640 -0.006 0.000 0.199 30 D C 1.572 177.964 176.300 0.152 0.000 0.978 30 D CA 1.127 55.179 54.000 0.087 0.000 0.829 30 D CB -0.328 40.516 40.800 0.074 0.000 0.981 30 D HN 0.409 nan 8.370 nan 0.000 0.464 31 F N 1.508 121.458 119.950 0.000 0.000 2.113 31 F HA 0.024 4.548 4.527 -0.006 0.000 0.297 31 F C 2.183 178.028 175.800 0.074 0.000 1.103 31 F CA 1.700 59.683 58.000 -0.028 0.000 1.248 31 F CB -0.893 38.040 39.000 -0.111 0.000 0.999 31 F HN -0.024 nan 8.300 nan 0.000 0.475 32 G N 0.480 109.290 108.800 0.017 0.000 2.681 32 G HA2 -0.447 3.509 3.960 -0.006 0.000 0.220 32 G HA3 -0.447 3.509 3.960 -0.006 0.000 0.220 32 G C 1.825 176.717 174.900 -0.012 0.000 1.210 32 G CA 1.470 46.576 45.100 0.011 0.000 0.783 32 G HN 0.379 nan 8.290 nan 0.000 0.609 33 R N 0.817 121.320 120.500 0.005 0.000 2.090 33 R HA 0.102 4.438 4.340 -0.006 0.000 0.228 33 R C 2.516 178.830 176.300 0.023 0.000 1.110 33 R CA 1.578 57.673 56.100 -0.008 0.000 0.973 33 R CB -0.413 29.878 30.300 -0.016 0.000 0.869 33 R HN 0.425 nan 8.270 nan 0.000 0.440 34 K N 0.302 120.741 120.400 0.064 0.000 2.032 34 K HA -0.142 4.174 4.320 -0.006 0.000 0.209 34 K C 1.910 178.558 176.600 0.080 0.000 1.048 34 K CA 1.877 58.215 56.287 0.084 0.000 0.927 34 K CB -0.097 32.479 32.500 0.127 0.000 0.712 34 K HN 0.332 nan 8.250 nan 0.000 0.441 35 E N 0.605 120.846 120.200 0.070 0.000 2.152 35 E HA -0.153 4.193 4.350 -0.006 0.000 0.192 35 E C 2.006 178.627 176.600 0.036 0.000 0.983 35 E CA 0.642 57.078 56.400 0.061 0.000 0.818 35 E CB -0.043 29.686 29.700 0.048 0.000 0.758 35 E HN 0.110 nan 8.360 nan 0.000 0.467 36 L N 0.957 122.182 121.223 0.003 0.000 2.042 36 L HA -0.206 4.130 4.340 -0.006 0.000 0.210 36 L C 2.359 179.243 176.870 0.022 0.000 1.076 36 L CA 1.733 56.565 54.840 -0.013 0.000 0.749 36 L CB -0.370 41.657 42.059 -0.053 0.000 0.893 36 L HN -0.017 nan 8.230 nan 0.000 0.432 37 R N -0.988 119.542 120.500 0.049 0.000 2.115 37 R HA -0.037 4.300 4.340 -0.006 0.000 0.226 37 R C 2.271 178.698 176.300 0.212 0.000 1.100 37 R CA 1.054 57.214 56.100 0.100 0.000 0.980 37 R CB -0.308 30.053 30.300 0.101 0.000 0.875 37 R HN 0.316 nan 8.270 nan 0.000 0.445 38 I N 0.397 121.060 120.570 0.155 0.000 2.252 38 I HA -0.222 3.944 4.170 -0.006 0.000 0.245 38 I C 2.524 178.743 176.117 0.170 0.000 1.102 38 I CA 1.093 62.491 61.300 0.163 0.000 1.385 38 I CB -0.338 37.719 38.000 0.094 0.000 1.064 38 I HN 0.174 nan 8.210 nan 0.000 0.414 39 A N 0.546 123.431 122.820 0.109 0.000 1.908 39 A HA -0.251 4.066 4.320 -0.006 0.000 0.218 39 A C 2.191 179.818 177.584 0.071 0.000 1.181 39 A CA 1.814 53.899 52.037 0.081 0.000 0.627 39 A CB -0.636 18.390 19.000 0.043 0.000 0.818 39 A HN 0.453 nan 8.150 nan 0.000 0.445 40 E N -1.171 119.053 120.200 0.041 0.000 2.160 40 E HA -0.223 4.124 4.350 -0.006 0.000 0.195 40 E C 1.718 178.256 176.600 -0.105 0.000 0.991 40 E CA 1.415 57.785 56.400 -0.051 0.000 0.810 40 E CB -0.254 29.380 29.700 -0.110 0.000 0.742 40 E HN 0.848 nan 8.360 nan 0.000 0.466 41 H N 0.052 119.144 119.070 0.037 0.000 2.495 41 H HA 0.033 4.585 4.556 -0.006 0.000 0.287 41 H C 1.227 176.611 175.328 0.094 0.000 1.033 41 H CA 0.722 56.801 56.048 0.053 0.000 1.307 41 H CB 0.340 30.130 29.762 0.047 0.000 1.401 41 H HN -0.009 nan 8.280 nan 0.000 0.555 42 E N -0.086 120.232 120.200 0.197 0.000 2.444 42 E HA 0.140 4.486 4.350 -0.006 0.000 0.191 42 E C -0.087 176.603 176.600 0.151 0.000 1.041 42 E CA 0.166 56.714 56.400 0.246 0.000 0.883 42 E CB 0.438 30.264 29.700 0.210 0.000 1.024 42 E HN 0.508 nan 8.360 nan 0.000 0.470 43 M N 1.196 120.816 119.600 0.034 0.000 3.124 43 M HA 0.157 4.633 4.480 -0.006 0.000 0.298 43 M C -1.908 174.326 176.300 -0.111 0.000 1.403 43 M CA -1.315 53.952 55.300 -0.056 0.000 0.651 43 M CB 1.560 34.149 32.600 -0.017 0.000 1.412 43 M HN -0.214 nan 8.290 nan 0.000 0.477 44 P HA -0.117 nan 4.420 nan 0.000 0.221 44 P C 1.324 178.449 177.300 -0.290 0.000 1.145 44 P CA 1.463 64.427 63.100 -0.227 0.000 0.795 44 P CB 0.135 31.683 31.700 -0.255 0.000 0.775 45 G N 0.756 109.344 108.800 -0.352 0.000 2.414 45 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.215 45 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.215 45 G C 1.698 176.560 174.900 -0.064 0.000 1.188 45 G CA 0.413 45.383 45.100 -0.216 0.000 0.783 45 G HN 0.206 nan 8.290 nan 0.000 0.537 46 L N 0.029 121.238 121.223 -0.023 0.000 1.989 46 L HA -0.147 4.190 4.340 -0.006 0.000 0.211 46 L C 3.153 180.008 176.870 -0.024 0.000 1.071 46 L CA 1.087 55.925 54.840 -0.002 0.000 0.749 46 L CB -0.392 41.674 42.059 0.012 0.000 0.890 46 L HN 0.167 nan 8.230 nan 0.000 0.431 47 M N -0.691 118.877 119.600 -0.055 0.000 2.108 47 M HA -0.199 4.277 4.480 -0.006 0.000 0.261 47 M C 2.621 178.895 176.300 -0.044 0.000 1.066 47 M CA 1.926 57.190 55.300 -0.060 0.000 1.107 47 M CB -1.497 31.048 32.600 -0.091 0.000 1.356 47 M HN 0.296 nan 8.290 nan 0.000 0.406 48 S N 0.269 115.936 115.700 -0.056 0.000 2.419 48 S HA -0.069 4.397 4.470 -0.006 0.000 0.233 48 S C 1.951 176.562 174.600 0.019 0.000 1.016 48 S CA 0.828 59.006 58.200 -0.036 0.000 0.974 48 S CB -0.127 63.036 63.200 -0.063 0.000 0.786 48 S HN 0.489 nan 8.310 nan 0.000 0.492 49 L N 0.329 121.586 121.223 0.056 0.000 2.179 49 L HA 0.117 4.453 4.340 -0.006 0.000 0.208 49 L C 2.943 179.921 176.870 0.180 0.000 1.096 49 L CA 0.804 55.747 54.840 0.172 0.000 0.779 49 L CB -0.355 41.786 42.059 0.137 0.000 0.922 49 L HN 0.232 nan 8.230 nan 0.000 0.443 50 R N -0.153 120.393 120.500 0.076 0.000 2.096 50 R HA -0.108 4.228 4.340 -0.006 0.000 0.235 50 R C 2.414 178.748 176.300 0.056 0.000 1.127 50 R CA 1.232 57.366 56.100 0.058 0.000 0.968 50 R CB -0.110 30.196 30.300 0.010 0.000 0.861 50 R HN 0.351 nan 8.270 nan 0.000 0.440 51 R N -0.054 120.463 120.500 0.029 0.000 2.066 51 R HA -0.066 4.270 4.340 -0.006 0.000 0.224 51 R C 2.154 178.443 176.300 -0.019 0.000 1.122 51 R CA 0.944 57.046 56.100 0.002 0.000 0.974 51 R CB -0.161 30.130 30.300 -0.016 0.000 0.871 51 R HN 0.258 nan 8.270 nan 0.000 0.435 52 E N -0.002 120.173 120.200 -0.043 0.000 2.118 52 E HA -0.204 4.142 4.350 -0.006 0.000 0.195 52 E C 0.426 176.854 176.600 -0.287 0.000 0.992 52 E CA 1.342 57.621 56.400 -0.201 0.000 0.804 52 E CB 0.160 29.681 29.700 -0.299 0.000 0.741 52 E HN 0.359 nan 8.360 nan 0.000 0.458 53 Y N -1.528 118.775 120.300 0.004 0.000 2.557 53 Y HA 0.404 4.950 4.550 -0.006 0.000 0.247 53 Y C 1.406 177.311 175.900 0.009 0.000 1.164 53 Y CA 0.077 58.183 58.100 0.011 0.000 1.218 53 Y CB 0.458 38.926 38.460 0.014 0.000 1.210 53 Y HN 0.105 nan 8.280 nan 0.000 0.529 54 A N 1.090 123.978 122.820 0.113 0.000 1.859 54 A HA -0.296 4.021 4.320 -0.006 0.000 0.217 54 A C 2.099 179.721 177.584 0.064 0.000 1.198 54 A CA 2.518 54.598 52.037 0.072 0.000 0.629 54 A CB -0.534 18.488 19.000 0.037 0.000 0.830 54 A HN 0.618 nan 8.150 nan 0.000 0.446 55 E N -0.830 119.398 120.200 0.046 0.000 2.216 55 E HA -0.003 4.343 4.350 -0.006 0.000 0.192 55 E C 1.468 178.101 176.600 0.056 0.000 0.988 55 E CA 1.032 57.456 56.400 0.039 0.000 0.834 55 E CB -0.357 29.354 29.700 0.019 0.000 0.772 55 E HN 0.245 nan 8.360 nan 0.000 0.479 56 V N 1.123 121.086 119.914 0.081 0.000 2.970 56 V HA -0.158 3.958 4.120 -0.006 0.000 0.260 56 V C 0.535 176.710 176.094 0.134 0.000 1.100 56 V CA 0.762 63.131 62.300 0.114 0.000 1.122 56 V CB -0.675 31.245 31.823 0.161 0.000 0.721 56 V HN 0.344 nan 8.190 nan 0.000 0.483 57 Q N -0.549 119.327 119.800 0.127 0.000 2.413 57 Q HA -0.215 4.121 4.340 -0.006 0.000 0.364 57 Q C -1.277 174.788 176.000 0.108 0.000 1.359 57 Q CA 0.979 56.842 55.803 0.101 0.000 1.097 57 Q CB -1.084 27.697 28.738 0.071 0.000 1.286 57 Q HN 0.489 nan 8.270 nan 0.000 0.358 58 P HA -0.121 nan 4.420 nan 0.000 0.221 58 P C 1.101 178.497 177.300 0.158 0.000 1.150 58 P CA 0.926 64.097 63.100 0.118 0.000 0.800 58 P CB 0.173 31.874 31.700 0.001 0.000 0.787 59 L N -1.531 119.719 121.223 0.045 0.000 2.628 59 L HA 0.174 4.510 4.340 -0.006 0.000 0.229 59 L C 1.211 178.036 176.870 -0.075 0.000 1.137 59 L CA -0.275 54.510 54.840 -0.092 0.000 0.909 59 L CB -0.259 41.656 42.059 -0.239 0.000 1.137 59 L HN -0.128 nan 8.230 nan 0.000 0.470 60 K N 1.023 121.477 120.400 0.090 0.000 2.484 60 K HA 0.088 4.404 4.320 -0.006 0.000 0.280 60 K C 1.145 177.859 176.600 0.190 0.000 1.013 60 K CA 1.083 57.423 56.287 0.088 0.000 1.029 60 K CB 0.514 33.070 32.500 0.094 0.000 0.902 60 K HN 0.300 nan 8.250 nan 0.000 0.481 61 G N 1.660 110.511 108.800 0.085 0.000 2.199 61 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.254 61 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.254 61 G C 0.086 174.952 174.900 -0.057 0.000 0.982 61 G CA 0.177 45.370 45.100 0.156 0.000 0.632 61 G HN 0.843 nan 8.290 nan 0.000 0.529 62 A N 0.483 122.945 122.820 -0.598 0.000 2.362 62 A HA 0.731 5.047 4.320 -0.006 0.000 0.276 62 A C 0.630 177.799 177.584 -0.691 0.000 1.153 62 A CA -0.077 51.173 52.037 -1.311 0.000 0.813 62 A CB 0.280 18.241 19.000 -1.732 0.000 1.081 62 A HN 0.436 nan 8.150 nan 0.000 0.507 63 R N 2.942 123.004 120.500 -0.731 0.000 2.287 63 R HA 0.367 4.704 4.340 -0.006 0.000 0.316 63 R C -1.159 174.828 176.300 -0.521 0.000 1.050 63 R CA -0.103 55.493 56.100 -0.841 0.000 0.983 63 R CB 0.879 30.247 30.300 -1.554 0.000 1.140 63 R HN 0.699 nan 8.270 nan 0.000 0.528 64 I N 1.493 122.018 120.570 -0.075 0.000 2.304 64 I HA 0.149 4.315 4.170 -0.006 0.000 0.291 64 I C 0.303 176.553 176.117 0.221 0.000 1.018 64 I CA -0.291 61.009 61.300 0.000 0.000 1.260 64 I CB 1.735 39.715 38.000 -0.033 0.000 1.390 64 I HN 0.333 nan 8.210 nan 0.000 0.475 65 S N 4.715 120.479 115.700 0.108 0.000 2.416 65 S HA 0.384 4.851 4.470 -0.006 0.000 0.287 65 S C 0.419 174.819 174.600 -0.333 0.000 1.139 65 S CA -0.558 57.661 58.200 0.030 0.000 1.058 65 S CB 0.752 64.012 63.200 0.100 0.000 0.967 65 S HN 0.800 nan 8.310 nan 0.000 0.495 66 G N 1.945 110.297 108.800 -0.747 0.000 2.319 66 G HA2 0.427 4.384 3.960 -0.006 0.000 0.308 66 G HA3 0.427 4.384 3.960 -0.006 0.000 0.308 66 G C -0.377 173.682 174.900 -1.402 0.000 1.117 66 G CA -0.414 43.649 45.100 -1.728 0.000 0.903 66 G HN 0.564 nan 8.290 nan 0.000 0.436 67 S N 2.200 117.394 115.700 -0.845 0.000 2.426 67 S HA 0.573 5.040 4.470 -0.006 0.000 0.236 67 S C -0.798 173.602 174.600 -0.333 0.000 1.368 67 S CA -0.630 57.256 58.200 -0.523 0.000 1.154 67 S CB -0.167 62.850 63.200 -0.304 0.000 1.037 67 S HN 0.871 nan 8.310 nan 0.000 0.481 68 L N 3.855 124.963 121.223 -0.191 0.000 2.591 68 L HA 0.504 4.840 4.340 -0.006 0.000 0.257 68 L C -0.924 176.099 176.870 0.254 0.000 0.935 68 L CA -0.390 54.480 54.840 0.050 0.000 0.873 68 L CB 1.255 43.422 42.059 0.181 0.000 1.397 68 L HN 0.506 nan 8.230 nan 0.000 0.414 69 H N 4.265 123.480 119.070 0.242 0.000 3.237 69 H HA -0.063 4.490 4.556 -0.006 0.000 0.263 69 H C 0.285 175.719 175.328 0.176 0.000 0.854 69 H CA 0.659 56.822 56.048 0.191 0.000 1.416 69 H CB 0.341 30.195 29.762 0.154 0.000 1.432 69 H HN 0.650 nan 8.280 nan 0.000 0.529 70 M N 4.600 124.351 119.600 0.251 0.000 3.445 70 M HA 0.006 4.483 4.480 -0.006 0.000 0.224 70 M C 0.069 176.389 176.300 0.034 0.000 1.551 70 M CA -0.198 55.174 55.300 0.121 0.000 1.671 70 M CB -0.945 31.726 32.600 0.119 0.000 1.159 70 M HN 0.578 nan 8.290 nan 0.000 0.547 71 T N -2.042 112.532 114.554 0.034 0.000 2.937 71 T HA 0.449 4.795 4.350 -0.006 0.000 0.283 71 T C 1.166 175.815 174.700 -0.085 0.000 1.012 71 T CA -0.965 61.125 62.100 -0.016 0.000 0.997 71 T CB 0.996 69.897 68.868 0.055 0.000 1.136 71 T HN 0.085 nan 8.240 nan 0.000 0.551 72 V N 1.405 121.249 119.914 -0.116 0.000 2.324 72 V HA -0.216 3.900 4.120 -0.006 0.000 0.250 72 V C 2.874 178.942 176.094 -0.043 0.000 1.060 72 V CA 2.151 64.379 62.300 -0.119 0.000 1.042 72 V CB -1.023 30.746 31.823 -0.090 0.000 0.650 72 V HN 0.833 nan 8.190 nan 0.000 0.450 73 Q N -0.712 119.113 119.800 0.041 0.000 2.119 73 Q HA -0.129 4.207 4.340 -0.006 0.000 0.201 73 Q C 2.295 178.459 176.000 0.273 0.000 0.972 73 Q CA 2.031 57.928 55.803 0.156 0.000 0.847 73 Q CB -0.735 28.107 28.738 0.173 0.000 0.903 73 Q HN 0.590 nan 8.270 nan 0.000 0.433 74 T N 0.275 114.930 114.554 0.169 0.000 2.951 74 T HA -0.035 4.311 4.350 -0.006 0.000 0.268 74 T C 1.754 176.215 174.700 -0.398 0.000 1.073 74 T CA 0.963 62.956 62.100 -0.177 0.000 1.134 74 T CB -0.241 68.545 68.868 -0.137 0.000 0.884 74 T HN 0.394 nan 8.240 nan 0.000 0.479 75 A N 0.991 123.644 122.820 -0.278 0.000 1.930 75 A HA -0.019 4.297 4.320 -0.006 0.000 0.217 75 A C 2.443 179.876 177.584 -0.252 0.000 1.175 75 A CA 1.138 52.985 52.037 -0.316 0.000 0.627 75 A CB -0.775 18.081 19.000 -0.241 0.000 0.815 75 A HN 0.382 nan 8.150 nan 0.000 0.443 76 V N -0.048 119.777 119.914 -0.149 0.000 2.759 76 V HA -0.168 3.948 4.120 -0.006 0.000 0.256 76 V C 2.358 178.380 176.094 -0.121 0.000 1.080 76 V CA 1.598 63.836 62.300 -0.103 0.000 1.101 76 V CB -0.810 30.994 31.823 -0.032 0.000 0.698 76 V HN 0.603 nan 8.190 nan 0.000 0.477 77 L N 0.548 121.658 121.223 -0.188 0.000 1.993 77 L HA -0.027 4.310 4.340 -0.006 0.000 0.206 77 L C 2.218 178.901 176.870 -0.312 0.000 1.074 77 L CA 1.759 56.440 54.840 -0.266 0.000 0.746 77 L CB -0.684 41.013 42.059 -0.603 0.000 0.896 77 L HN 0.171 nan 8.230 nan 0.000 0.435 78 I N 0.346 120.616 120.570 -0.501 0.000 2.121 78 I HA -0.413 3.754 4.170 -0.006 0.000 0.243 78 I C 2.353 178.314 176.117 -0.259 0.000 1.047 78 I CA 2.226 63.239 61.300 -0.478 0.000 1.308 78 I CB -0.573 37.022 38.000 -0.675 0.000 1.015 78 I HN 0.451 nan 8.210 nan 0.000 0.410 79 E N -0.432 119.631 120.200 -0.227 0.000 2.427 79 E HA -0.103 4.243 4.350 -0.006 0.000 0.196 79 E C 1.990 178.523 176.600 -0.112 0.000 1.028 79 E CA 1.194 57.501 56.400 -0.155 0.000 0.864 79 E CB -0.079 29.531 29.700 -0.151 0.000 0.813 79 E HN 0.562 nan 8.360 nan 0.000 0.514 80 T N 1.395 115.881 114.554 -0.114 0.000 2.809 80 T HA -0.012 4.334 4.350 -0.006 0.000 0.260 80 T C 1.996 176.649 174.700 -0.078 0.000 1.039 80 T CA 0.464 62.518 62.100 -0.077 0.000 1.141 80 T CB -0.053 68.776 68.868 -0.064 0.000 0.869 80 T HN 0.084 nan 8.240 nan 0.000 0.437 81 L N 1.517 122.681 121.223 -0.099 0.000 2.042 81 L HA -0.119 4.218 4.340 -0.006 0.000 0.210 81 L C 3.010 179.833 176.870 -0.077 0.000 1.076 81 L CA 1.676 56.462 54.840 -0.091 0.000 0.749 81 L CB -1.130 40.884 42.059 -0.074 0.000 0.893 81 L HN 0.452 nan 8.230 nan 0.000 0.432 82 T N -3.397 111.115 114.554 -0.070 0.000 3.043 82 T HA 0.066 4.412 4.350 -0.006 0.000 0.263 82 T C 1.812 176.491 174.700 -0.035 0.000 1.094 82 T CA 0.632 62.704 62.100 -0.048 0.000 1.127 82 T CB -0.075 68.764 68.868 -0.049 0.000 0.905 82 T HN 0.272 nan 8.240 nan 0.000 0.490 83 A N 1.260 124.058 122.820 -0.038 0.000 2.119 83 A HA 0.396 4.712 4.320 -0.006 0.000 0.217 83 A C 2.066 179.649 177.584 -0.001 0.000 1.153 83 A CA 0.502 52.530 52.037 -0.015 0.000 0.692 83 A CB -0.572 18.418 19.000 -0.016 0.000 0.799 83 A HN 0.573 nan 8.150 nan 0.000 0.458 84 L N -1.678 119.533 121.223 -0.021 0.000 2.628 84 L HA 0.304 4.641 4.340 -0.006 0.000 0.229 84 L C 1.537 178.392 176.870 -0.025 0.000 1.137 84 L CA 0.531 55.361 54.840 -0.016 0.000 0.909 84 L CB 0.105 42.127 42.059 -0.063 0.000 1.137 84 L HN 0.523 nan 8.230 nan 0.000 0.470 85 G N -0.128 108.656 108.800 -0.028 0.000 2.238 85 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.217 85 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.217 85 G C 0.475 175.339 174.900 -0.060 0.000 0.996 85 G CA -0.152 44.935 45.100 -0.022 0.000 0.632 85 G HN 0.426 nan 8.290 nan 0.000 0.503 86 A N 0.285 123.041 122.820 -0.106 0.000 2.425 86 A HA 0.595 4.911 4.320 -0.006 0.000 0.242 86 A C 0.334 177.894 177.584 -0.041 0.000 1.077 86 A CA 0.584 52.534 52.037 -0.145 0.000 0.781 86 A CB 0.264 19.152 19.000 -0.187 0.000 1.020 86 A HN 0.471 nan 8.150 nan 0.000 0.494 87 E N -0.627 119.575 120.200 0.004 0.000 2.191 87 E HA 0.518 4.864 4.350 -0.006 0.000 0.274 87 E C -0.704 176.106 176.600 0.349 0.000 0.948 87 E CA -0.648 55.862 56.400 0.183 0.000 0.802 87 E CB 1.937 31.815 29.700 0.296 0.000 1.137 87 E HN 0.683 nan 8.360 nan 0.000 0.397 88 V N -0.018 120.089 119.914 0.322 0.000 3.049 88 V HA 0.690 4.807 4.120 -0.006 0.000 0.309 88 V C -1.164 174.972 176.094 0.071 0.000 1.148 88 V CA -0.961 61.534 62.300 0.325 0.000 0.990 88 V CB 2.112 34.126 31.823 0.318 0.000 1.039 88 V HN 0.632 nan 8.190 nan 0.000 0.430 89 R N 2.924 123.442 120.500 0.030 0.000 2.686 89 R HA 0.596 4.932 4.340 -0.006 0.000 0.286 89 R C -1.668 174.711 176.300 0.131 0.000 0.969 89 R CA -0.508 55.547 56.100 -0.074 0.000 0.898 89 R CB 2.531 32.585 30.300 -0.410 0.000 1.183 89 R HN 0.858 nan 8.270 nan 0.000 0.456 90 W N 1.086 122.366 121.300 -0.033 0.000 2.915 90 W HA 0.688 5.345 4.660 -0.006 0.000 0.337 90 W C -1.509 175.030 176.519 0.034 0.000 1.102 90 W CA -0.435 56.892 57.345 -0.031 0.000 1.224 90 W CB 2.404 31.812 29.460 -0.087 0.000 1.416 90 W HN 0.680 nan 8.180 nan 0.000 0.503 91 A N 2.479 125.230 122.820 -0.114 0.000 2.549 91 A HA 0.523 4.839 4.320 -0.006 0.000 0.297 91 A C -0.783 176.746 177.584 -0.091 0.000 1.061 91 A CA -0.442 51.575 52.037 -0.034 0.000 0.690 91 A CB 1.868 20.758 19.000 -0.185 0.000 1.287 91 A HN 0.402 nan 8.150 nan 0.000 0.402 92 S N -0.581 115.117 115.700 -0.003 0.000 2.589 92 S HA 0.243 4.710 4.470 -0.006 0.000 0.265 92 S C 1.018 175.568 174.600 -0.084 0.000 1.342 92 S CA 0.195 58.411 58.200 0.026 0.000 1.005 92 S CB 0.229 63.482 63.200 0.089 0.000 0.909 92 S HN 1.811 nan 8.310 nan 0.000 0.555 93 C N 3.228 122.484 119.300 -0.073 0.000 2.668 93 C HA 0.563 5.019 4.460 -0.006 0.000 0.301 93 C C 0.168 175.240 174.990 0.138 0.000 1.351 93 C CA -0.930 58.101 59.018 0.021 0.000 1.757 93 C CB -2.045 25.621 27.740 -0.123 0.000 2.179 93 C HN 0.728 nan 8.230 nan 0.000 0.586 94 N N 0.793 119.615 118.700 0.204 0.000 2.367 94 N HA 0.281 5.017 4.740 -0.006 0.000 0.278 94 N C 0.567 176.063 175.510 -0.023 0.000 1.117 94 N CA -0.337 52.743 53.050 0.051 0.000 0.867 94 N CB 1.606 40.241 38.487 0.247 0.000 1.649 94 N HN 0.371 nan 8.380 nan 0.000 0.479 95 I N -0.623 119.757 120.570 -0.317 0.000 2.614 95 I HA 0.013 4.180 4.170 -0.006 0.000 0.258 95 I C 0.298 176.163 176.117 -0.420 0.000 1.189 95 I CA 1.208 62.242 61.300 -0.442 0.000 1.462 95 I CB -0.233 37.369 38.000 -0.665 0.000 1.092 95 I HN 0.232 nan 8.210 nan 0.000 0.442 96 F N 0.983 120.948 119.950 0.026 0.000 2.706 96 F HA 0.216 4.740 4.527 -0.006 0.000 0.308 96 F C 2.513 178.344 175.800 0.052 0.000 1.095 96 F CA 0.184 58.208 58.000 0.039 0.000 1.244 96 F CB -0.461 38.561 39.000 0.036 0.000 1.063 96 F HN 0.108 nan 8.300 nan 0.000 0.582 97 S N -1.388 114.439 115.700 0.211 0.000 2.489 97 S HA -0.016 4.450 4.470 -0.006 0.000 0.228 97 S C 0.991 175.678 174.600 0.145 0.000 0.995 97 S CA 0.194 58.486 58.200 0.154 0.000 0.934 97 S CB -1.064 62.248 63.200 0.187 0.000 0.771 97 S HN 0.128 nan 8.310 nan 0.000 0.522 98 T N 3.117 117.761 114.554 0.150 0.000 2.934 98 T HA 0.098 4.445 4.350 -0.006 0.000 0.306 98 T C -0.236 174.517 174.700 0.088 0.000 1.042 98 T CA 0.367 62.536 62.100 0.115 0.000 1.145 98 T CB 0.426 69.363 68.868 0.115 0.000 0.982 98 T HN 0.431 nan 8.240 nan 0.000 0.544 99 Q N 2.360 122.166 119.800 0.009 0.000 2.465 99 Q HA 0.148 4.485 4.340 -0.006 0.000 0.237 99 Q C 0.498 176.425 176.000 -0.122 0.000 1.051 99 Q CA -0.592 55.164 55.803 -0.078 0.000 0.874 99 Q CB 0.928 29.527 28.738 -0.232 0.000 1.207 99 Q HN 0.526 nan 8.270 nan 0.000 0.508 100 D N 1.279 121.707 120.400 0.047 0.000 2.191 100 D HA -0.257 4.380 4.640 -0.006 0.000 0.195 100 D C 1.642 177.968 176.300 0.044 0.000 1.003 100 D CA 1.611 55.673 54.000 0.103 0.000 0.867 100 D CB 0.137 41.050 40.800 0.189 0.000 0.926 100 D HN 0.701 nan 8.370 nan 0.000 0.450 101 H N -0.707 118.340 119.070 -0.038 0.000 2.470 101 H HA 0.294 4.846 4.556 -0.006 0.000 0.289 101 H C 1.804 177.027 175.328 -0.175 0.000 1.033 101 H CA 1.109 57.080 56.048 -0.127 0.000 1.331 101 H CB -0.176 29.404 29.762 -0.304 0.000 1.414 101 H HN 0.068 nan 8.280 nan 0.000 0.545 102 A N 1.779 124.248 122.820 -0.585 0.000 1.968 102 A HA 0.146 4.462 4.320 -0.006 0.000 0.217 102 A C 2.716 180.164 177.584 -0.228 0.000 1.169 102 A CA 1.333 53.141 52.037 -0.381 0.000 0.638 102 A CB -0.807 17.957 19.000 -0.393 0.000 0.812 102 A HN 0.564 nan 8.150 nan 0.000 0.446 103 A N 0.143 122.864 122.820 -0.165 0.000 1.902 103 A HA 0.137 4.453 4.320 -0.006 0.000 0.217 103 A C 2.500 180.005 177.584 -0.132 0.000 1.181 103 A CA 2.132 54.106 52.037 -0.105 0.000 0.623 103 A CB -1.021 17.979 19.000 0.000 0.000 0.818 103 A HN 0.973 nan 8.150 nan 0.000 0.443 104 A N -0.077 122.679 122.820 -0.108 0.000 1.845 104 A HA 0.158 4.474 4.320 -0.006 0.000 0.215 104 A C 2.531 180.029 177.584 -0.144 0.000 1.195 104 A CA 2.238 54.204 52.037 -0.119 0.000 0.616 104 A CB -1.220 17.755 19.000 -0.042 0.000 0.832 104 A HN 1.176 nan 8.150 nan 0.000 0.443 105 A N -0.932 121.815 122.820 -0.121 0.000 2.076 105 A HA 0.037 4.354 4.320 -0.006 0.000 0.220 105 A C 2.191 179.680 177.584 -0.159 0.000 1.160 105 A CA 1.753 53.717 52.037 -0.123 0.000 0.653 105 A CB -0.702 18.235 19.000 -0.105 0.000 0.801 105 A HN 0.373 nan 8.150 nan 0.000 0.455 106 V N -0.781 119.021 119.914 -0.187 0.000 2.346 106 V HA -0.164 3.953 4.120 -0.006 0.000 0.244 106 V C 2.554 178.523 176.094 -0.209 0.000 1.037 106 V CA 1.816 63.990 62.300 -0.210 0.000 1.029 106 V CB -0.283 31.390 31.823 -0.250 0.000 0.663 106 V HN 0.377 nan 8.190 nan 0.000 0.454 107 V N -0.339 119.429 119.914 -0.242 0.000 2.427 107 V HA -0.181 3.935 4.120 -0.006 0.000 0.248 107 V C 2.361 178.295 176.094 -0.267 0.000 1.051 107 V CA 1.728 63.843 62.300 -0.309 0.000 1.048 107 V CB -0.321 31.182 31.823 -0.534 0.000 0.666 107 V HN 0.409 nan 8.190 nan 0.000 0.456 108 V N -0.247 119.531 119.914 -0.226 0.000 2.548 108 V HA 0.205 4.321 4.120 -0.006 0.000 0.249 108 V C 1.342 177.366 176.094 -0.118 0.000 1.055 108 V CA 1.141 63.346 62.300 -0.158 0.000 1.065 108 V CB -1.264 30.483 31.823 -0.126 0.000 0.681 108 V HN 0.793 nan 8.190 nan 0.000 0.462 109 G N 0.094 108.813 108.800 -0.136 0.000 2.828 109 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.463 109 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.463 109 G C -1.790 173.005 174.900 -0.174 0.000 1.394 109 G CA -0.171 44.845 45.100 -0.141 0.000 0.862 109 G HN 0.257 nan 8.290 nan 0.000 0.540 110 P HA 0.080 nan 4.420 nan 0.000 0.229 110 P C 0.906 177.983 177.300 -0.372 0.000 1.160 110 P CA 1.475 64.333 63.100 -0.404 0.000 0.777 110 P CB 0.069 31.385 31.700 -0.640 0.000 0.814 111 H N -2.572 116.481 119.070 -0.029 0.000 3.170 111 H HA 0.359 4.911 4.556 -0.006 0.000 0.264 111 H C 1.279 176.595 175.328 -0.021 0.000 1.113 111 H CA 0.039 56.074 56.048 -0.020 0.000 1.194 111 H CB 0.054 29.806 29.762 -0.017 0.000 1.553 111 H HN 0.024 nan 8.280 nan 0.000 0.538 112 G N 0.834 109.666 108.800 0.054 0.000 2.535 112 G HA2 0.391 4.348 3.960 -0.006 0.000 0.282 112 G HA3 0.391 4.348 3.960 -0.006 0.000 0.282 112 G C 0.110 175.013 174.900 0.005 0.000 1.350 112 G CA 0.095 45.207 45.100 0.020 0.000 1.039 112 G HN 0.267 nan 8.290 nan 0.000 0.509 113 T N -3.187 111.363 114.554 -0.006 0.000 2.907 113 T HA 0.559 4.905 4.350 -0.006 0.000 0.290 113 T C -2.131 172.552 174.700 -0.029 0.000 1.066 113 T CA -1.518 60.576 62.100 -0.010 0.000 1.012 113 T CB 2.252 71.122 68.868 0.004 0.000 1.184 113 T HN 0.131 nan 8.240 nan 0.000 0.522 114 P HA -0.069 nan 4.420 nan 0.000 0.216 114 P C 0.757 178.047 177.300 -0.016 0.000 1.150 114 P CA 1.115 64.192 63.100 -0.038 0.000 0.843 114 P CB -0.008 31.682 31.700 -0.016 0.000 0.787 115 D N -0.490 119.911 120.400 0.003 0.000 2.078 115 D HA -0.138 4.498 4.640 -0.006 0.000 0.193 115 D C 0.945 177.259 176.300 0.023 0.000 0.990 115 D CA 1.177 55.189 54.000 0.019 0.000 0.827 115 D CB -0.322 40.488 40.800 0.017 0.000 0.975 115 D HN 0.348 nan 8.370 nan 0.000 0.451 116 E N 0.316 120.524 120.200 0.013 0.000 2.376 116 E HA 0.328 4.674 4.350 -0.006 0.000 0.236 116 E C -2.702 173.898 176.600 -0.000 0.000 0.962 116 E CA -2.072 54.338 56.400 0.016 0.000 0.768 116 E CB 1.627 31.339 29.700 0.019 0.000 1.236 116 E HN -0.060 nan 8.360 nan 0.000 0.431 117 P HA 0.101 nan 4.420 nan 0.000 0.276 117 P C -0.688 176.594 177.300 -0.030 0.000 1.235 117 P CA -0.397 62.668 63.100 -0.059 0.000 0.772 117 P CB 0.858 32.473 31.700 -0.143 0.000 0.871 118 K N 1.987 122.369 120.400 -0.031 0.000 2.861 118 K HA 0.350 4.666 4.320 -0.006 0.000 0.210 118 K C 0.751 177.331 176.600 -0.034 0.000 1.112 118 K CA -0.290 55.991 56.287 -0.009 0.000 1.076 118 K CB 0.924 33.441 32.500 0.028 0.000 0.853 118 K HN 0.564 nan 8.250 nan 0.000 0.463 119 G N 0.532 109.290 108.800 -0.070 0.000 3.099 119 G HA2 0.476 4.432 3.960 -0.006 0.000 0.151 119 G HA3 0.476 4.432 3.960 -0.006 0.000 0.151 119 G C -0.459 174.391 174.900 -0.083 0.000 1.265 119 G CA -0.277 44.766 45.100 -0.095 0.000 0.981 119 G HN 0.065 nan 8.290 nan 0.000 0.601 120 V N -2.037 117.810 119.914 -0.111 0.000 3.019 120 V HA 0.779 4.895 4.120 -0.006 0.000 0.317 120 V C -2.827 173.194 176.094 -0.122 0.000 1.094 120 V CA -2.534 59.711 62.300 -0.092 0.000 1.000 120 V CB 1.976 33.753 31.823 -0.078 0.000 1.060 120 V HN 0.433 nan 8.190 nan 0.000 0.443 121 P HA 0.393 nan 4.420 nan 0.000 0.271 121 P C -0.947 176.158 177.300 -0.325 0.000 1.220 121 P CA 0.100 63.055 63.100 -0.242 0.000 0.768 121 P CB 0.960 32.552 31.700 -0.180 0.000 0.848 122 V N 4.617 124.217 119.914 -0.523 0.000 2.709 122 V HA 0.448 4.564 4.120 -0.006 0.000 0.308 122 V C -0.664 175.081 176.094 -0.582 0.000 1.062 122 V CA -0.338 61.760 62.300 -0.337 0.000 0.901 122 V CB 1.716 33.465 31.823 -0.122 0.000 1.003 122 V HN 0.294 nan 8.190 nan 0.000 0.425 123 F N 3.124 123.176 119.950 0.171 0.000 2.550 123 F HA 0.825 5.348 4.527 -0.006 0.000 0.348 123 F C 0.299 176.223 175.800 0.206 0.000 1.219 123 F CA -0.363 57.776 58.000 0.231 0.000 1.203 123 F CB 1.485 40.505 39.000 0.034 0.000 1.436 123 F HN 0.576 nan 8.300 nan 0.000 0.541 124 A N 2.192 125.260 122.820 0.414 0.000 2.540 124 A HA 0.806 5.122 4.320 -0.006 0.000 0.297 124 A C -1.867 175.983 177.584 0.443 0.000 1.056 124 A CA -0.772 51.402 52.037 0.228 0.000 0.700 124 A CB 0.955 20.047 19.000 0.154 0.000 1.280 124 A HN 0.709 nan 8.150 nan 0.000 0.398 125 W N 1.062 122.452 121.300 0.149 0.000 3.074 125 W HA 0.719 5.376 4.660 -0.006 0.000 0.332 125 W C -0.877 175.732 176.519 0.150 0.000 1.253 125 W CA -0.870 56.556 57.345 0.135 0.000 1.180 125 W CB 1.157 30.697 29.460 0.135 0.000 1.445 125 W HN 0.652 nan 8.180 nan 0.000 0.573 126 K N 1.572 122.173 120.400 0.334 0.000 2.316 126 K HA 0.463 4.780 4.320 -0.006 0.000 0.289 126 K C 0.640 177.447 176.600 0.345 0.000 1.070 126 K CA 0.720 57.166 56.287 0.265 0.000 0.928 126 K CB 0.286 32.940 32.500 0.257 0.000 1.039 126 K HN 1.229 nan 8.250 nan 0.000 0.480 127 G N 3.257 112.229 108.800 0.287 0.000 2.173 127 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.174 127 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.174 127 G C -0.484 174.542 174.900 0.210 0.000 1.025 127 G CA -0.518 44.801 45.100 0.365 0.000 0.706 127 G HN 0.676 nan 8.290 nan 0.000 0.499 128 E N 1.322 121.443 120.200 -0.132 0.000 2.415 128 E HA 0.401 4.748 4.350 -0.006 0.000 0.262 128 E C 1.386 177.967 176.600 -0.032 0.000 1.038 128 E CA 0.589 56.875 56.400 -0.190 0.000 0.921 128 E CB 0.640 30.028 29.700 -0.520 0.000 0.950 128 E HN 0.483 nan 8.360 nan 0.000 0.438 129 T N -0.347 114.258 114.554 0.085 0.000 2.788 129 T HA 0.132 4.479 4.350 -0.006 0.000 0.287 129 T C 1.338 176.083 174.700 0.075 0.000 1.007 129 T CA -0.620 61.528 62.100 0.080 0.000 1.005 129 T CB 0.521 69.464 68.868 0.125 0.000 1.012 129 T HN 0.410 nan 8.240 nan 0.000 0.530 130 L N 0.415 121.693 121.223 0.091 0.000 2.012 130 L HA -0.109 4.227 4.340 -0.006 0.000 0.210 130 L C 2.963 180.030 176.870 0.328 0.000 1.073 130 L CA 1.669 56.612 54.840 0.171 0.000 0.748 130 L CB -0.782 41.379 42.059 0.170 0.000 0.891 130 L HN 0.734 nan 8.230 nan 0.000 0.431 131 E N 0.315 120.667 120.200 0.255 0.000 2.065 131 E HA -0.272 4.074 4.350 -0.006 0.000 0.201 131 E C 2.069 178.856 176.600 0.311 0.000 1.016 131 E CA 1.754 58.311 56.400 0.261 0.000 0.818 131 E CB -0.236 29.559 29.700 0.157 0.000 0.749 131 E HN 0.489 nan 8.360 nan 0.000 0.453 132 E N -0.599 119.749 120.200 0.246 0.000 2.072 132 E HA -0.191 4.155 4.350 -0.006 0.000 0.191 132 E C 1.951 178.693 176.600 0.238 0.000 0.985 132 E CA 0.883 57.448 56.400 0.275 0.000 0.801 132 E CB -0.245 29.617 29.700 0.270 0.000 0.750 132 E HN 0.333 nan 8.360 nan 0.000 0.452 133 Y N -0.173 120.107 120.300 -0.033 0.000 2.114 133 Y HA -0.288 4.258 4.550 -0.006 0.000 0.282 133 Y C 1.650 177.428 175.900 -0.203 0.000 1.165 133 Y CA 1.799 59.762 58.100 -0.228 0.000 1.148 133 Y CB -0.276 37.955 38.460 -0.382 0.000 0.972 133 Y HN 0.080 nan 8.280 nan 0.000 0.504 134 W N -1.403 120.033 121.300 0.225 0.000 2.453 134 W HA -0.098 4.558 4.660 -0.007 0.000 0.289 134 W C 2.280 178.852 176.519 0.088 0.000 1.215 134 W CA 0.806 58.239 57.345 0.147 0.000 1.297 134 W CB -0.991 28.606 29.460 0.227 0.000 1.113 134 W HN 0.295 nan 8.180 nan 0.000 0.551 135 W N 1.343 122.758 121.300 0.192 0.000 2.338 135 W HA -0.284 4.372 4.660 -0.006 0.000 0.304 135 W C 2.245 178.751 176.519 -0.022 0.000 1.212 135 W CA 3.099 60.501 57.345 0.094 0.000 1.264 135 W CB -0.600 28.926 29.460 0.110 0.000 1.142 135 W HN -0.140 nan 8.180 nan 0.000 0.512 136 A N 0.650 123.463 122.820 -0.012 0.000 1.898 136 A HA 0.013 4.329 4.320 -0.006 0.000 0.216 136 A C 2.107 179.448 177.584 -0.405 0.000 1.181 136 A CA 2.296 54.156 52.037 -0.295 0.000 0.620 136 A CB -1.510 17.462 19.000 -0.046 0.000 0.819 136 A HN 0.445 nan 8.150 nan 0.000 0.442 137 A N -0.054 122.536 122.820 -0.382 0.000 1.877 137 A HA -0.213 4.103 4.320 -0.006 0.000 0.216 137 A C 2.041 179.533 177.584 -0.153 0.000 1.186 137 A CA 1.915 53.759 52.037 -0.322 0.000 0.620 137 A CB -0.626 18.161 19.000 -0.355 0.000 0.822 137 A HN 0.683 nan 8.150 nan 0.000 0.443 138 E N -0.812 119.347 120.200 -0.070 0.000 2.085 138 E HA -0.264 4.082 4.350 -0.006 0.000 0.194 138 E C 2.106 178.537 176.600 -0.283 0.000 0.994 138 E CA 1.346 57.748 56.400 0.003 0.000 0.801 138 E CB -0.151 29.605 29.700 0.094 0.000 0.743 138 E HN 0.539 nan 8.360 nan 0.000 0.453 139 Q N 0.211 119.613 119.800 -0.664 0.000 2.077 139 Q HA -0.221 4.116 4.340 -0.006 0.000 0.206 139 Q C 2.127 177.645 176.000 -0.805 0.000 0.989 139 Q CA 1.577 56.752 55.803 -1.046 0.000 0.853 139 Q CB -0.529 27.037 28.738 -1.952 0.000 0.907 139 Q HN 0.455 nan 8.270 nan 0.000 0.418 140 M N -0.171 119.114 119.600 -0.526 0.000 2.229 140 M HA -0.113 4.364 4.480 -0.006 0.000 0.264 140 M C 1.700 177.903 176.300 -0.161 0.000 1.063 140 M CA 1.323 56.490 55.300 -0.222 0.000 1.114 140 M CB -0.195 32.309 32.600 -0.161 0.000 1.387 140 M HN 0.189 nan 8.290 nan 0.000 0.420 141 L N -0.322 120.854 121.223 -0.077 0.000 2.375 141 L HA 0.021 4.357 4.340 -0.006 0.000 0.215 141 L C 0.354 177.298 176.870 0.124 0.000 1.108 141 L CA 0.296 55.204 54.840 0.113 0.000 0.830 141 L CB -0.012 42.209 42.059 0.270 0.000 0.959 141 L HN 0.088 nan 8.230 nan 0.000 0.457 142 T N 0.267 114.779 114.554 -0.071 0.000 2.875 142 T HA 0.122 4.468 4.350 -0.006 0.000 0.307 142 T C -0.643 174.002 174.700 -0.092 0.000 1.013 142 T CA -0.391 61.651 62.100 -0.096 0.000 0.970 142 T CB -0.223 68.525 68.868 -0.201 0.000 0.986 142 T HN 0.028 nan 8.240 nan 0.000 0.536 143 W N 4.586 125.822 121.300 -0.106 0.000 2.190 143 W HA 0.252 4.909 4.660 -0.006 0.000 0.330 143 W C -0.931 175.549 176.519 -0.065 0.000 1.299 143 W CA -1.852 55.452 57.345 -0.067 0.000 1.215 143 W CB 0.294 29.719 29.460 -0.058 0.000 1.147 143 W HN 0.424 nan 8.180 nan 0.000 0.563 144 P HA -0.181 nan 4.420 nan 0.000 0.217 144 P C 0.126 177.462 177.300 0.059 0.000 1.150 144 P CA 1.464 64.593 63.100 0.049 0.000 0.832 144 P CB 0.206 31.928 31.700 0.037 0.000 0.787 145 D N -0.191 120.267 120.400 0.097 0.000 2.249 145 D HA 0.136 4.772 4.640 -0.006 0.000 0.246 145 D C -1.746 174.580 176.300 0.042 0.000 1.114 145 D CA -2.625 51.410 54.000 0.058 0.000 0.854 145 D CB 1.161 41.995 40.800 0.058 0.000 1.132 145 D HN -0.129 nan 8.370 nan 0.000 0.461 146 P HA -0.065 nan 4.420 nan 0.000 0.218 146 P C 0.273 177.563 177.300 -0.018 0.000 1.148 146 P CA 0.826 63.918 63.100 -0.015 0.000 0.822 146 P CB 0.343 32.027 31.700 -0.026 0.000 0.784 147 D N -0.977 119.416 120.400 -0.010 0.000 2.323 147 D HA -0.006 4.630 4.640 -0.006 0.000 0.209 147 D C 0.575 176.860 176.300 -0.025 0.000 0.973 147 D CA 0.874 54.864 54.000 -0.016 0.000 0.874 147 D CB -0.115 40.679 40.800 -0.010 0.000 0.930 147 D HN 0.227 nan 8.370 nan 0.000 0.521 148 K N 1.026 121.415 120.400 -0.020 0.000 2.800 148 K HA 0.243 4.560 4.320 -0.006 0.000 0.185 148 K C -2.527 174.024 176.600 -0.082 0.000 1.082 148 K CA -1.456 54.798 56.287 -0.055 0.000 0.978 148 K CB 1.999 34.483 32.500 -0.026 0.000 1.364 148 K HN 0.021 nan 8.250 nan 0.000 0.592 149 P HA 0.053 nan 4.420 nan 0.000 0.297 149 P C -0.453 176.589 177.300 -0.430 0.000 1.303 149 P CA -0.590 62.440 63.100 -0.115 0.000 0.753 149 P CB 0.438 32.094 31.700 -0.074 0.000 1.281 150 A N 0.998 123.564 122.820 -0.423 0.000 2.540 150 A HA 0.067 4.383 4.320 -0.006 0.000 0.239 150 A C 0.832 178.174 177.584 -0.403 0.000 1.061 150 A CA 0.278 51.959 52.037 -0.593 0.000 0.758 150 A CB -0.974 17.959 19.000 -0.112 0.000 0.991 150 A HN 0.709 nan 8.150 nan 0.000 0.502 151 N N 0.902 119.336 118.700 -0.442 0.000 2.171 151 N HA 0.185 4.921 4.740 -0.006 0.000 0.212 151 N C -0.430 174.962 175.510 -0.195 0.000 1.184 151 N CA 0.090 53.002 53.050 -0.230 0.000 0.888 151 N CB 0.502 38.943 38.487 -0.076 0.000 1.038 151 N HN 0.433 nan 8.380 nan 0.000 0.517 152 M N 0.965 120.396 119.600 -0.281 0.000 2.371 152 M HA 0.446 4.923 4.480 -0.006 0.000 0.287 152 M C -1.577 174.594 176.300 -0.215 0.000 1.149 152 M CA -0.375 54.778 55.300 -0.245 0.000 0.929 152 M CB 2.683 35.113 32.600 -0.282 0.000 1.683 152 M HN -0.061 nan 8.290 nan 0.000 0.470 153 I N 3.097 123.538 120.570 -0.216 0.000 2.509 153 I HA 0.555 4.722 4.170 -0.006 0.000 0.293 153 I C -0.937 175.092 176.117 -0.146 0.000 1.020 153 I CA -0.902 60.295 61.300 -0.173 0.000 1.088 153 I CB 2.582 40.493 38.000 -0.148 0.000 1.267 153 I HN 0.564 nan 8.210 nan 0.000 0.430 154 L N 5.310 126.424 121.223 -0.180 0.000 2.342 154 L HA 0.556 4.893 4.340 -0.006 0.000 0.276 154 L C -1.503 175.256 176.870 -0.186 0.000 0.997 154 L CA -0.133 54.617 54.840 -0.151 0.000 0.838 154 L CB 1.195 43.171 42.059 -0.138 0.000 1.224 154 L HN 0.531 nan 8.230 nan 0.000 0.416 155 D N 2.509 122.848 120.400 -0.101 0.000 2.575 155 D HA 0.403 5.039 4.640 -0.006 0.000 0.236 155 D C -1.642 174.620 176.300 -0.063 0.000 1.075 155 D CA -0.072 53.873 54.000 -0.091 0.000 0.860 155 D CB 2.361 43.136 40.800 -0.042 0.000 1.475 155 D HN 0.443 nan 8.370 nan 0.000 0.474 156 D N 1.095 121.449 120.400 -0.078 0.000 2.402 156 D HA 0.487 5.123 4.640 -0.006 0.000 0.252 156 D C 0.730 176.931 176.300 -0.165 0.000 1.294 156 D CA -0.014 53.920 54.000 -0.109 0.000 0.948 156 D CB 0.489 41.255 40.800 -0.057 0.000 1.202 156 D HN 0.526 nan 8.370 nan 0.000 0.561 157 G N 2.258 110.868 108.800 -0.318 0.000 2.232 157 G HA2 -0.046 3.910 3.960 -0.006 0.000 0.226 157 G HA3 -0.046 3.910 3.960 -0.006 0.000 0.226 157 G C 1.100 176.058 174.900 0.097 0.000 0.996 157 G CA 0.467 45.390 45.100 -0.295 0.000 0.626 157 G HN 1.665 nan 8.290 nan 0.000 0.509 158 G N -0.325 108.529 108.800 0.089 0.000 2.136 158 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.242 158 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.242 158 G C 0.618 175.651 174.900 0.222 0.000 0.989 158 G CA 1.143 46.336 45.100 0.154 0.000 0.682 158 G HN 0.648 nan 8.290 nan 0.000 0.522 159 D N 0.161 120.701 120.400 0.233 0.000 2.162 159 D HA 0.214 4.850 4.640 -0.006 0.000 0.203 159 D C 2.665 179.116 176.300 0.251 0.000 0.967 159 D CA 1.500 55.675 54.000 0.293 0.000 0.840 159 D CB -0.436 40.502 40.800 0.230 0.000 0.972 159 D HN 0.621 nan 8.370 nan 0.000 0.482 160 A N 0.329 123.216 122.820 0.112 0.000 1.858 160 A HA -0.168 4.148 4.320 -0.006 0.000 0.216 160 A C 2.324 179.970 177.584 0.103 0.000 1.190 160 A CA 2.277 54.358 52.037 0.074 0.000 0.617 160 A CB -1.051 17.932 19.000 -0.029 0.000 0.827 160 A HN 0.229 nan 8.150 nan 0.000 0.443 161 T N -0.131 114.485 114.554 0.103 0.000 2.665 161 T HA -0.248 4.098 4.350 -0.006 0.000 0.268 161 T C 1.953 176.680 174.700 0.046 0.000 1.035 161 T CA 1.798 63.956 62.100 0.096 0.000 1.151 161 T CB -0.356 68.563 68.868 0.086 0.000 0.862 161 T HN 0.471 nan 8.240 nan 0.000 0.438 162 M N 0.386 120.082 119.600 0.160 0.000 2.080 162 M HA -0.089 4.387 4.480 -0.006 0.000 0.260 162 M C 2.242 178.649 176.300 0.178 0.000 1.068 162 M CA 1.562 56.995 55.300 0.221 0.000 1.109 162 M CB -0.313 32.411 32.600 0.208 0.000 1.342 162 M HN 0.219 nan 8.290 nan 0.000 0.405 163 L N 0.096 121.442 121.223 0.205 0.000 2.043 163 L HA -0.170 4.166 4.340 -0.006 0.000 0.212 163 L C 2.068 178.707 176.870 -0.385 0.000 1.075 163 L CA 1.625 56.486 54.840 0.035 0.000 0.752 163 L CB -0.665 41.434 42.059 0.065 0.000 0.891 163 L HN 0.177 nan 8.230 nan 0.000 0.432 164 V N -0.807 119.019 119.914 -0.147 0.000 2.379 164 V HA -0.231 3.886 4.120 -0.006 0.000 0.245 164 V C 2.334 178.416 176.094 -0.020 0.000 1.044 164 V CA 1.857 64.156 62.300 -0.002 0.000 1.036 164 V CB -0.353 31.599 31.823 0.215 0.000 0.664 164 V HN 0.420 nan 8.190 nan 0.000 0.453 165 L N -1.312 119.851 121.223 -0.100 0.000 2.202 165 L HA 0.054 4.390 4.340 -0.006 0.000 0.205 165 L C 2.771 179.555 176.870 -0.145 0.000 1.083 165 L CA 0.629 55.367 54.840 -0.170 0.000 0.790 165 L CB -0.585 41.185 42.059 -0.483 0.000 0.942 165 L HN 0.134 nan 8.230 nan 0.000 0.452 166 R N 0.813 121.249 120.500 -0.107 0.000 2.073 166 R HA -0.074 4.262 4.340 -0.006 0.000 0.234 166 R C 2.297 178.249 176.300 -0.579 0.000 1.134 166 R CA 1.474 57.379 56.100 -0.325 0.000 0.952 166 R CB -1.265 29.051 30.300 0.027 0.000 0.850 166 R HN 0.395 nan 8.270 nan 0.000 0.433 167 G N 1.606 110.142 108.800 -0.439 0.000 2.553 167 G HA2 -0.363 3.593 3.960 -0.006 0.000 0.218 167 G HA3 -0.363 3.593 3.960 -0.006 0.000 0.218 167 G C 1.517 176.374 174.900 -0.072 0.000 1.195 167 G CA 1.236 46.054 45.100 -0.471 0.000 0.779 167 G HN 0.335 nan 8.290 nan 0.000 0.577 168 M N 0.268 119.889 119.600 0.036 0.000 2.080 168 M HA -0.161 4.315 4.480 -0.006 0.000 0.260 168 M C 2.720 179.010 176.300 -0.015 0.000 1.068 168 M CA 2.524 57.883 55.300 0.098 0.000 1.109 168 M CB -0.328 32.332 32.600 0.100 0.000 1.342 168 M HN 0.471 nan 8.290 nan 0.000 0.405 169 Q N -0.547 119.165 119.800 -0.147 0.000 2.112 169 Q HA -0.243 4.094 4.340 -0.006 0.000 0.206 169 Q C 1.574 177.496 176.000 -0.129 0.000 0.987 169 Q CA 2.175 57.873 55.803 -0.174 0.000 0.858 169 Q CB -0.401 28.168 28.738 -0.283 0.000 0.905 169 Q HN 0.680 nan 8.270 nan 0.000 0.420 170 Y N 1.074 121.316 120.300 -0.095 0.000 2.314 170 Y HA -0.059 4.488 4.550 -0.006 0.000 0.293 170 Y C 2.012 177.704 175.900 -0.347 0.000 1.129 170 Y CA 1.095 59.057 58.100 -0.230 0.000 1.201 170 Y CB -0.295 37.971 38.460 -0.324 0.000 0.999 170 Y HN 0.274 nan 8.280 nan 0.000 0.541 171 E N 0.353 120.515 120.200 -0.063 0.000 2.047 171 E HA -0.176 4.170 4.350 -0.006 0.000 0.191 171 E C 1.835 178.514 176.600 0.131 0.000 0.987 171 E CA 1.065 57.510 56.400 0.076 0.000 0.799 171 E CB -0.196 29.655 29.700 0.252 0.000 0.752 171 E HN 0.409 nan 8.360 nan 0.000 0.449 172 K N 0.063 120.513 120.400 0.083 0.000 2.442 172 K HA -0.015 4.301 4.320 -0.006 0.000 0.198 172 K C 1.453 178.095 176.600 0.070 0.000 1.042 172 K CA 0.703 57.037 56.287 0.078 0.000 0.958 172 K CB 0.218 32.750 32.500 0.052 0.000 0.766 172 K HN 0.031 nan 8.250 nan 0.000 0.474 173 A N -0.190 122.664 122.820 0.057 0.000 2.431 173 A HA 0.301 4.617 4.320 -0.006 0.000 0.239 173 A C 1.338 178.956 177.584 0.058 0.000 1.230 173 A CA 0.495 52.565 52.037 0.056 0.000 0.928 173 A CB 0.180 19.220 19.000 0.067 0.000 1.006 173 A HN 0.300 nan 8.150 nan 0.000 0.520 174 G N -1.243 107.614 108.800 0.095 0.000 2.196 174 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.268 174 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.268 174 G C 0.325 175.307 174.900 0.137 0.000 0.975 174 G CA 0.820 46.056 45.100 0.228 0.000 0.648 174 G HN 1.710 nan 8.290 nan 0.000 0.538 175 V N 0.095 119.931 119.914 -0.129 0.000 2.711 175 V HA 0.613 4.729 4.120 -0.006 0.000 0.304 175 V C -0.240 175.633 176.094 -0.368 0.000 1.097 175 V CA -0.624 61.564 62.300 -0.186 0.000 0.906 175 V CB 2.187 33.974 31.823 -0.059 0.000 1.015 175 V HN 0.565 nan 8.190 nan 0.000 0.427 176 V N 9.381 129.001 119.914 -0.490 0.000 2.408 176 V HA 0.393 4.509 4.120 -0.006 0.000 0.267 176 V C -2.095 173.703 176.094 -0.493 0.000 1.047 176 V CA -1.383 60.534 62.300 -0.638 0.000 0.937 176 V CB 1.223 32.756 31.823 -0.483 0.000 0.999 176 V HN 0.848 nan 8.190 nan 0.000 0.472 177 P HA 0.305 nan 4.420 nan 0.000 0.282 177 P C -2.567 174.601 177.300 -0.219 0.000 1.262 177 P CA -1.770 61.152 63.100 -0.297 0.000 0.773 177 P CB -0.062 31.503 31.700 -0.224 0.000 0.879 178 P HA -0.032 nan 4.420 nan 0.000 0.261 178 P C -0.105 177.162 177.300 -0.055 0.000 1.165 178 P CA 0.682 63.730 63.100 -0.087 0.000 0.759 178 P CB 0.157 31.828 31.700 -0.048 0.000 0.772 179 A N 3.519 126.306 122.820 -0.055 0.000 2.351 179 A HA 0.191 4.507 4.320 -0.006 0.000 0.257 179 A C 0.208 177.815 177.584 0.038 0.000 1.087 179 A CA -0.368 51.673 52.037 0.008 0.000 0.798 179 A CB 0.098 19.084 19.000 -0.025 0.000 1.033 179 A HN 0.549 nan 8.150 nan 0.000 0.488 180 E N 0.968 121.217 120.200 0.081 0.000 2.259 180 E HA 0.094 4.440 4.350 -0.006 0.000 0.281 180 E C 0.909 177.539 176.600 0.049 0.000 1.027 180 E CA -0.250 56.182 56.400 0.054 0.000 0.838 180 E CB 0.902 30.633 29.700 0.051 0.000 1.066 180 E HN 0.773 nan 8.360 nan 0.000 0.401 181 E N 3.055 123.274 120.200 0.030 0.000 2.279 181 E HA -0.276 4.070 4.350 -0.006 0.000 0.205 181 E C -0.117 176.502 176.600 0.031 0.000 1.028 181 E CA 1.664 58.080 56.400 0.026 0.000 0.830 181 E CB -0.183 29.527 29.700 0.018 0.000 0.736 181 E HN 0.538 nan 8.360 nan 0.000 0.478 182 D N 0.407 120.827 120.400 0.034 0.000 2.945 182 D HA 0.230 4.867 4.640 -0.006 0.000 0.366 182 D C -0.701 175.623 176.300 0.040 0.000 1.352 182 D CA -0.688 53.332 54.000 0.033 0.000 0.810 182 D CB -0.096 40.716 40.800 0.020 0.000 1.170 182 D HN -0.182 nan 8.370 nan 0.000 0.461 183 D N 1.430 121.873 120.400 0.073 0.000 2.357 183 D HA 0.203 4.839 4.640 -0.006 0.000 0.242 183 D C -1.984 174.376 176.300 0.100 0.000 1.153 183 D CA -1.310 52.755 54.000 0.109 0.000 0.918 183 D CB 0.640 41.598 40.800 0.263 0.000 1.181 183 D HN 0.050 nan 8.370 nan 0.000 0.435 184 P HA -0.019 nan 4.420 nan 0.000 0.263 184 P C 0.102 177.474 177.300 0.120 0.000 1.175 184 P CA 0.045 63.191 63.100 0.076 0.000 0.761 184 P CB 0.480 32.211 31.700 0.052 0.000 0.794 185 A N 3.559 126.430 122.820 0.084 0.000 1.927 185 A HA -0.280 4.036 4.320 -0.006 0.000 0.220 185 A C 2.144 179.789 177.584 0.102 0.000 1.185 185 A CA 2.073 54.161 52.037 0.084 0.000 0.639 185 A CB -1.145 17.897 19.000 0.071 0.000 0.820 185 A HN 0.676 nan 8.150 nan 0.000 0.451 186 E N -1.317 118.950 120.200 0.113 0.000 2.110 186 E HA -0.214 4.133 4.350 -0.006 0.000 0.193 186 E C 1.896 178.581 176.600 0.141 0.000 0.988 186 E CA 1.020 57.508 56.400 0.147 0.000 0.804 186 E CB -0.275 29.499 29.700 0.122 0.000 0.745 186 E HN 0.838 nan 8.360 nan 0.000 0.458 187 W N 1.619 122.893 121.300 -0.044 0.000 2.355 187 W HA -0.229 4.428 4.660 -0.006 0.000 0.309 187 W C 1.746 178.261 176.519 -0.008 0.000 1.206 187 W CA 1.453 58.775 57.345 -0.039 0.000 1.284 187 W CB -0.013 29.420 29.460 -0.046 0.000 1.145 187 W HN 0.023 nan 8.180 nan 0.000 0.502 188 K N -0.069 120.330 120.400 -0.002 0.000 2.032 188 K HA -0.215 4.102 4.320 -0.006 0.000 0.209 188 K C 1.747 178.248 176.600 -0.164 0.000 1.048 188 K CA 2.029 58.253 56.287 -0.105 0.000 0.927 188 K CB -0.804 31.694 32.500 -0.004 0.000 0.712 188 K HN 0.028 nan 8.250 nan 0.000 0.441 189 V N 1.104 120.963 119.914 -0.092 0.000 2.407 189 V HA -0.230 3.886 4.120 -0.006 0.000 0.248 189 V C 1.952 177.865 176.094 -0.303 0.000 1.055 189 V CA 1.538 63.785 62.300 -0.090 0.000 1.049 189 V CB -0.531 31.348 31.823 0.094 0.000 0.662 189 V HN 0.222 nan 8.190 nan 0.000 0.455 190 F N 0.781 120.298 119.950 -0.722 0.000 2.043 190 F HA -0.226 4.298 4.527 -0.006 0.000 0.297 190 F C 2.050 177.416 175.800 -0.724 0.000 1.121 190 F CA 1.887 59.257 58.000 -1.050 0.000 1.199 190 F CB -0.400 37.937 39.000 -1.105 0.000 0.968 190 F HN 0.033 nan 8.300 nan 0.000 0.478 191 L N -0.128 120.623 121.223 -0.787 0.000 2.056 191 L HA -0.220 4.116 4.340 -0.006 0.000 0.207 191 L C 2.195 178.785 176.870 -0.467 0.000 1.078 191 L CA 1.196 55.590 54.840 -0.745 0.000 0.749 191 L CB -1.024 40.613 42.059 -0.703 0.000 0.901 191 L HN 0.151 nan 8.230 nan 0.000 0.433 192 N N 0.638 119.142 118.700 -0.327 0.000 2.137 192 N HA -0.220 4.516 4.740 -0.006 0.000 0.190 192 N C 1.841 177.265 175.510 -0.142 0.000 1.017 192 N CA 1.270 54.211 53.050 -0.182 0.000 0.859 192 N CB -0.341 38.082 38.487 -0.107 0.000 1.002 192 N HN 0.342 nan 8.380 nan 0.000 0.428 193 L N -0.083 121.023 121.223 -0.195 0.000 2.109 193 L HA 0.007 4.343 4.340 -0.006 0.000 0.207 193 L C 1.811 178.619 176.870 -0.105 0.000 1.086 193 L CA 0.814 55.593 54.840 -0.101 0.000 0.760 193 L CB -0.068 41.942 42.059 -0.081 0.000 0.910 193 L HN 0.067 nan 8.230 nan 0.000 0.437 194 L N -0.366 120.688 121.223 -0.282 0.000 1.993 194 L HA -0.147 4.189 4.340 -0.006 0.000 0.206 194 L C 2.817 179.672 176.870 -0.025 0.000 1.074 194 L CA 1.294 56.019 54.840 -0.191 0.000 0.746 194 L CB -0.605 41.192 42.059 -0.435 0.000 0.896 194 L HN 0.209 nan 8.230 nan 0.000 0.435 195 R N -0.443 119.988 120.500 -0.116 0.000 2.153 195 R HA -0.213 4.123 4.340 -0.006 0.000 0.252 195 R C 2.115 178.466 176.300 0.085 0.000 1.158 195 R CA 2.243 58.336 56.100 -0.011 0.000 0.975 195 R CB -0.277 29.966 30.300 -0.094 0.000 0.871 195 R HN 0.361 nan 8.270 nan 0.000 0.450 196 T N -0.408 114.172 114.554 0.042 0.000 2.896 196 T HA -0.058 4.288 4.350 -0.006 0.000 0.263 196 T C 1.637 176.384 174.700 0.079 0.000 1.050 196 T CA 1.062 63.193 62.100 0.052 0.000 1.140 196 T CB -0.151 68.737 68.868 0.035 0.000 0.877 196 T HN 0.157 nan 8.240 nan 0.000 0.457 197 R N 0.859 121.431 120.500 0.119 0.000 2.115 197 R HA 0.093 4.429 4.340 -0.006 0.000 0.230 197 R C 1.774 178.165 176.300 0.152 0.000 1.111 197 R CA 0.935 57.114 56.100 0.133 0.000 0.976 197 R CB -1.006 29.424 30.300 0.216 0.000 0.870 197 R HN 0.399 nan 8.270 nan 0.000 0.445 198 F N 1.141 121.118 119.950 0.046 0.000 2.325 198 F HA 0.047 4.570 4.527 -0.006 0.000 0.299 198 F C 1.380 177.188 175.800 0.012 0.000 1.090 198 F CA 1.158 59.183 58.000 0.042 0.000 1.392 198 F CB 0.063 39.091 39.000 0.046 0.000 1.053 198 F HN 0.114 nan 8.300 nan 0.000 0.521 199 E N -0.792 119.385 120.200 -0.038 0.000 2.338 199 E HA -0.139 4.207 4.350 -0.006 0.000 0.197 199 E C 1.710 178.220 176.600 -0.151 0.000 1.007 199 E CA 1.567 57.893 56.400 -0.123 0.000 0.849 199 E CB -0.059 29.624 29.700 -0.029 0.000 0.774 199 E HN 0.539 nan 8.360 nan 0.000 0.506 200 T N -3.701 110.782 114.554 -0.119 0.000 2.966 200 T HA 0.103 4.449 4.350 -0.006 0.000 0.254 200 T C 0.345 174.977 174.700 -0.113 0.000 0.961 200 T CA -0.411 61.629 62.100 -0.100 0.000 0.915 200 T CB 0.613 69.447 68.868 -0.056 0.000 1.186 200 T HN -0.208 nan 8.240 nan 0.000 0.505 201 D N 0.996 121.328 120.400 -0.114 0.000 2.473 201 D HA 0.358 4.994 4.640 -0.006 0.000 0.253 201 D C 0.165 176.420 176.300 -0.075 0.000 1.233 201 D CA -0.285 53.657 54.000 -0.096 0.000 0.908 201 D CB 2.029 42.770 40.800 -0.097 0.000 1.170 201 D HN 0.168 nan 8.370 nan 0.000 0.558 202 K N 0.632 120.970 120.400 -0.104 0.000 2.356 202 K HA 0.021 4.337 4.320 -0.006 0.000 0.195 202 K C -0.028 176.667 176.600 0.159 0.000 1.037 202 K CA 0.479 56.727 56.287 -0.065 0.000 1.014 202 K CB 0.597 32.983 32.500 -0.189 0.000 0.815 202 K HN 0.269 nan 8.250 nan 0.000 0.507 203 D N -0.138 120.302 120.400 0.066 0.000 2.908 203 D HA 0.037 4.673 4.640 -0.006 0.000 0.361 203 D C 0.694 176.982 176.300 -0.020 0.000 1.416 203 D CA -0.402 53.643 54.000 0.075 0.000 0.796 203 D CB 0.419 41.256 40.800 0.062 0.000 1.185 203 D HN -0.189 nan 8.370 nan 0.000 0.451 204 K N 0.062 120.385 120.400 -0.129 0.000 2.032 204 K HA -0.145 4.171 4.320 -0.006 0.000 0.209 204 K C 0.572 176.928 176.600 -0.408 0.000 1.048 204 K CA 1.464 57.514 56.287 -0.395 0.000 0.927 204 K CB -0.010 32.050 32.500 -0.734 0.000 0.712 204 K HN 0.312 nan 8.250 nan 0.000 0.441 205 W N 0.384 121.713 121.300 0.050 0.000 2.523 205 W HA 0.013 4.670 4.660 -0.006 0.000 0.278 205 W C 2.296 178.839 176.519 0.040 0.000 1.236 205 W CA 0.553 57.922 57.345 0.039 0.000 1.306 205 W CB -0.502 28.975 29.460 0.028 0.000 1.101 205 W HN 0.025 nan 8.180 nan 0.000 0.577 206 T N 1.069 115.753 114.554 0.216 0.000 2.665 206 T HA -0.241 4.106 4.350 -0.006 0.000 0.268 206 T C 1.575 176.331 174.700 0.095 0.000 1.035 206 T CA 1.800 63.983 62.100 0.138 0.000 1.151 206 T CB -0.316 68.617 68.868 0.108 0.000 0.862 206 T HN 0.156 nan 8.240 nan 0.000 0.438 207 K N 0.390 120.818 120.400 0.048 0.000 2.148 207 K HA 0.097 4.414 4.320 -0.006 0.000 0.204 207 K C 2.266 178.876 176.600 0.016 0.000 1.050 207 K CA 0.860 57.156 56.287 0.015 0.000 0.942 207 K CB -0.263 32.222 32.500 -0.024 0.000 0.724 207 K HN 0.352 nan 8.250 nan 0.000 0.446 208 I N 1.123 121.711 120.570 0.031 0.000 2.202 208 I HA -0.254 3.912 4.170 -0.006 0.000 0.242 208 I C 2.523 178.695 176.117 0.091 0.000 1.091 208 I CA 1.004 62.335 61.300 0.053 0.000 1.368 208 I CB -0.367 37.698 38.000 0.108 0.000 1.058 208 I HN 0.121 nan 8.210 nan 0.000 0.410 209 A N 0.218 123.142 122.820 0.173 0.000 1.933 209 A HA -0.245 4.072 4.320 -0.006 0.000 0.218 209 A C 2.157 179.857 177.584 0.192 0.000 1.175 209 A CA 1.774 53.959 52.037 0.248 0.000 0.628 209 A CB -0.557 18.593 19.000 0.250 0.000 0.814 209 A HN 0.425 nan 8.150 nan 0.000 0.444 210 E N -0.966 119.301 120.200 0.112 0.000 2.347 210 E HA -0.052 4.295 4.350 -0.006 0.000 0.196 210 E C 1.999 178.621 176.600 0.037 0.000 1.008 210 E CA 0.790 57.236 56.400 0.077 0.000 0.852 210 E CB 0.024 29.756 29.700 0.053 0.000 0.783 210 E HN 0.564 nan 8.360 nan 0.000 0.505 211 S N -0.574 115.130 115.700 0.006 0.000 2.470 211 S HA 0.047 4.514 4.470 -0.006 0.000 0.222 211 S C 0.616 175.168 174.600 -0.079 0.000 1.024 211 S CA -0.132 58.044 58.200 -0.040 0.000 0.931 211 S CB 0.444 63.604 63.200 -0.067 0.000 0.791 211 S HN -0.067 nan 8.310 nan 0.000 0.513 212 V N 3.967 123.799 119.914 -0.138 0.000 2.470 212 V HA 0.182 4.298 4.120 -0.006 0.000 0.276 212 V C 0.951 176.890 176.094 -0.257 0.000 1.040 212 V CA -0.010 62.106 62.300 -0.307 0.000 1.008 212 V CB 1.283 32.723 31.823 -0.638 0.000 0.990 212 V HN 0.355 nan 8.190 nan 0.000 0.477 213 K N 3.668 123.984 120.400 -0.140 0.000 2.228 213 K HA 0.210 4.526 4.320 -0.006 0.000 0.202 213 K C 0.810 177.378 176.600 -0.053 0.000 1.051 213 K CA 0.886 57.146 56.287 -0.045 0.000 0.960 213 K CB 0.397 32.908 32.500 0.019 0.000 0.743 213 K HN 0.816 nan 8.250 nan 0.000 0.458 214 G N 0.211 108.903 108.800 -0.181 0.000 2.489 214 G HA2 0.309 4.265 3.960 -0.006 0.000 0.291 214 G HA3 0.309 4.265 3.960 -0.006 0.000 0.291 214 G C -2.002 172.788 174.900 -0.183 0.000 1.487 214 G CA -0.634 44.405 45.100 -0.102 0.000 0.795 214 G HN -0.073 nan 8.290 nan 0.000 0.513 215 V N 0.475 120.402 119.914 0.021 0.000 2.581 215 V HA 0.854 4.970 4.120 -0.006 0.000 0.303 215 V C 0.146 176.261 176.094 0.036 0.000 1.041 215 V CA 0.049 62.362 62.300 0.021 0.000 0.907 215 V CB 2.053 33.992 31.823 0.194 0.000 0.994 215 V HN 1.383 nan 8.190 nan 0.000 0.442 216 T N 2.403 116.955 114.554 -0.004 0.000 2.788 216 T HA 0.620 4.967 4.350 -0.006 0.000 0.296 216 T C -0.590 174.117 174.700 0.011 0.000 1.009 216 T CA -0.551 61.555 62.100 0.009 0.000 0.949 216 T CB 1.238 70.103 68.868 -0.006 0.000 0.946 216 T HN 0.742 nan 8.240 nan 0.000 0.453 217 E N 1.884 122.096 120.200 0.020 0.000 2.175 217 E HA 0.287 4.634 4.350 -0.006 0.000 0.278 217 E C 0.600 177.196 176.600 -0.006 0.000 0.969 217 E CA -0.638 55.760 56.400 -0.004 0.000 0.796 217 E CB 1.461 31.151 29.700 -0.018 0.000 1.104 217 E HN 0.677 nan 8.360 nan 0.000 0.395 218 E N 2.499 122.691 120.200 -0.013 0.000 2.364 218 E HA 0.061 4.407 4.350 -0.006 0.000 0.196 218 E C -0.307 176.280 176.600 -0.022 0.000 0.990 218 E CA 0.345 56.757 56.400 0.020 0.000 0.886 218 E CB 0.686 30.435 29.700 0.081 0.000 0.866 218 E HN 0.504 nan 8.360 nan 0.000 0.493 219 T N -0.934 113.558 114.554 -0.104 0.000 2.908 219 T HA 0.193 4.539 4.350 -0.006 0.000 0.290 219 T C 0.895 175.501 174.700 -0.157 0.000 1.034 219 T CA -0.349 61.660 62.100 -0.151 0.000 1.010 219 T CB 1.748 70.444 68.868 -0.287 0.000 1.068 219 T HN -0.071 nan 8.240 nan 0.000 0.481 220 T N 2.033 116.514 114.554 -0.122 0.000 2.685 220 T HA -0.155 4.192 4.350 -0.006 0.000 0.268 220 T C 1.965 176.586 174.700 -0.131 0.000 1.034 220 T CA 2.194 64.233 62.100 -0.102 0.000 1.149 220 T CB -0.487 68.343 68.868 -0.065 0.000 0.860 220 T HN 0.671 nan 8.240 nan 0.000 0.449 221 T N 1.036 115.484 114.554 -0.178 0.000 2.812 221 T HA 0.058 4.404 4.350 -0.006 0.000 0.264 221 T C 2.358 176.964 174.700 -0.156 0.000 1.042 221 T CA 1.131 63.123 62.100 -0.181 0.000 1.140 221 T CB -0.856 67.842 68.868 -0.283 0.000 0.870 221 T HN 0.548 nan 8.240 nan 0.000 0.445 222 G N 1.237 109.910 108.800 -0.212 0.000 2.446 222 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.217 222 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.217 222 G C 1.705 176.546 174.900 -0.098 0.000 1.168 222 G CA 0.908 45.943 45.100 -0.109 0.000 0.771 222 G HN 0.415 nan 8.290 nan 0.000 0.551 223 V N 0.757 120.562 119.914 -0.180 0.000 2.332 223 V HA -0.190 3.926 4.120 -0.006 0.000 0.248 223 V C 2.724 178.555 176.094 -0.439 0.000 1.055 223 V CA 1.805 63.903 62.300 -0.336 0.000 1.038 223 V CB -0.538 31.075 31.823 -0.349 0.000 0.651 223 V HN 0.370 nan 8.190 nan 0.000 0.450 224 L N 0.368 121.458 121.223 -0.223 0.000 1.971 224 L HA -0.227 4.109 4.340 -0.006 0.000 0.215 224 L C 2.639 179.490 176.870 -0.032 0.000 1.072 224 L CA 2.085 56.880 54.840 -0.075 0.000 0.758 224 L CB -0.664 41.392 42.059 -0.005 0.000 0.889 224 L HN 0.206 nan 8.230 nan 0.000 0.433 225 R N -0.811 119.675 120.500 -0.023 0.000 2.103 225 R HA -0.193 4.143 4.340 -0.006 0.000 0.242 225 R C 2.341 178.688 176.300 0.080 0.000 1.142 225 R CA 1.832 57.927 56.100 -0.010 0.000 0.960 225 R CB -0.667 29.685 30.300 0.086 0.000 0.858 225 R HN 0.412 nan 8.270 nan 0.000 0.439 226 L N -0.522 120.757 121.223 0.094 0.000 2.046 226 L HA -0.223 4.113 4.340 -0.006 0.000 0.208 226 L C 2.199 179.191 176.870 0.204 0.000 1.077 226 L CA 1.261 56.205 54.840 0.173 0.000 0.747 226 L CB -0.457 41.604 42.059 0.003 0.000 0.896 226 L HN 0.210 nan 8.230 nan 0.000 0.432 227 Y N 0.467 120.805 120.300 0.063 0.000 2.256 227 Y HA -0.255 4.293 4.550 -0.004 0.000 0.288 227 Y C 2.333 178.226 175.900 -0.012 0.000 1.155 227 Y CA 0.821 58.932 58.100 0.019 0.000 1.203 227 Y CB -0.779 37.682 38.460 0.001 0.000 0.980 227 Y HN 0.383 nan 8.280 nan 0.000 0.530 228 Q N -1.653 118.200 119.800 0.089 0.000 2.247 228 Q HA 0.064 4.400 4.340 -0.006 0.000 0.205 228 Q C 0.709 176.579 176.000 -0.216 0.000 0.896 228 Q CA 0.061 55.813 55.803 -0.085 0.000 0.950 228 Q CB -0.011 28.624 28.738 -0.171 0.000 1.054 228 Q HN 0.342 nan 8.270 nan 0.000 0.482 229 F N -0.108 119.851 119.950 0.014 0.000 2.536 229 F HA 0.230 4.753 4.527 -0.006 0.000 0.278 229 F C 2.221 178.005 175.800 -0.026 0.000 0.945 229 F CA 0.488 58.473 58.000 -0.026 0.000 1.244 229 F CB -0.712 38.253 39.000 -0.059 0.000 1.118 229 F HN 0.050 nan 8.300 nan 0.000 0.725 230 A N 0.636 123.576 122.820 0.200 0.000 1.896 230 A HA -0.270 4.046 4.320 -0.006 0.000 0.220 230 A C 2.371 179.990 177.584 0.059 0.000 1.206 230 A CA 2.697 54.795 52.037 0.101 0.000 0.647 230 A CB -1.491 17.572 19.000 0.105 0.000 0.828 230 A HN 0.359 nan 8.150 nan 0.000 0.455 231 A N -0.452 122.398 122.820 0.050 0.000 1.883 231 A HA 0.102 4.418 4.320 -0.006 0.000 0.217 231 A C 2.432 180.020 177.584 0.007 0.000 1.186 231 A CA 2.421 54.464 52.037 0.011 0.000 0.624 231 A CB -1.079 17.918 19.000 -0.004 0.000 0.822 231 A HN 1.339 nan 8.150 nan 0.000 0.444 232 A N -1.984 120.844 122.820 0.013 0.000 2.239 232 A HA 0.376 4.693 4.320 -0.006 0.000 0.209 232 A C 1.908 179.512 177.584 0.032 0.000 1.171 232 A CA 1.308 53.354 52.037 0.014 0.000 0.768 232 A CB -1.108 17.894 19.000 0.003 0.000 0.790 232 A HN 2.033 nan 8.150 nan 0.000 0.478 233 G N -0.818 108.005 108.800 0.039 0.000 2.162 233 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.260 233 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.260 233 G C 0.391 175.311 174.900 0.033 0.000 0.976 233 G CA 0.576 45.694 45.100 0.030 0.000 0.655 233 G HN 0.485 nan 8.290 nan 0.000 0.533 234 D N -0.628 119.819 120.400 0.078 0.000 2.350 234 D HA 0.110 4.746 4.640 -0.006 0.000 0.213 234 D C 1.323 177.586 176.300 -0.060 0.000 1.031 234 D CA -0.118 53.929 54.000 0.078 0.000 0.861 234 D CB 0.324 41.264 40.800 0.234 0.000 0.926 234 D HN 0.453 nan 8.370 nan 0.000 0.520 235 L N 1.452 122.631 121.223 -0.073 0.000 2.515 235 L HA 0.230 4.567 4.340 -0.006 0.000 0.281 235 L C 0.729 177.386 176.870 -0.356 0.000 1.131 235 L CA -0.164 54.493 54.840 -0.305 0.000 0.905 235 L CB 0.422 42.401 42.059 -0.134 0.000 1.246 235 L HN -0.159 nan 8.230 nan 0.000 0.463 236 A N 6.020 128.490 122.820 -0.584 0.000 2.411 236 A HA 0.461 4.777 4.320 -0.006 0.000 0.251 236 A C -0.352 177.115 177.584 -0.195 0.000 1.317 236 A CA -0.163 51.680 52.037 -0.322 0.000 0.904 236 A CB -1.018 17.873 19.000 -0.182 0.000 0.993 236 A HN 0.706 nan 8.150 nan 0.000 0.504 237 F N -4.345 115.609 119.950 0.007 0.000 2.770 237 F HA 0.593 5.117 4.527 -0.006 0.000 0.313 237 F C -3.268 172.574 175.800 0.070 0.000 1.154 237 F CA -3.196 54.823 58.000 0.032 0.000 0.923 237 F CB 0.550 39.555 39.000 0.008 0.000 1.301 237 F HN -0.232 nan 8.300 nan 0.000 0.449 238 P HA 0.319 nan 4.420 nan 0.000 0.268 238 P C -0.940 176.562 177.300 0.337 0.000 1.204 238 P CA 0.266 63.582 63.100 0.360 0.000 0.768 238 P CB 1.079 32.963 31.700 0.308 0.000 0.842 239 A N 4.267 127.277 122.820 0.317 0.000 2.350 239 A HA 0.658 4.974 4.320 -0.006 0.000 0.324 239 A C -0.269 177.471 177.584 0.260 0.000 1.118 239 A CA -0.928 51.253 52.037 0.240 0.000 0.783 239 A CB 0.779 19.882 19.000 0.172 0.000 1.236 239 A HN 0.484 nan 8.150 nan 0.000 0.457 240 I N 2.278 122.946 120.570 0.164 0.000 2.336 240 I HA 0.164 4.331 4.170 -0.006 0.000 0.292 240 I C -0.056 176.125 176.117 0.107 0.000 0.991 240 I CA -0.672 60.726 61.300 0.163 0.000 1.227 240 I CB 1.478 39.544 38.000 0.110 0.000 1.366 240 I HN 0.661 nan 8.210 nan 0.000 0.466 241 N N 6.240 125.009 118.700 0.115 0.000 2.402 241 N HA 0.075 4.812 4.740 -0.006 0.000 0.259 241 N C 0.427 175.979 175.510 0.070 0.000 1.167 241 N CA 0.186 53.271 53.050 0.059 0.000 0.949 241 N CB 1.256 39.790 38.487 0.079 0.000 1.212 241 N HN 0.406 nan 8.380 nan 0.000 0.493 242 V N 3.725 123.669 119.914 0.050 0.000 2.599 242 V HA -0.101 4.015 4.120 -0.006 0.000 0.245 242 V C 2.328 178.453 176.094 0.053 0.000 1.046 242 V CA 0.782 63.118 62.300 0.060 0.000 1.065 242 V CB -0.659 31.203 31.823 0.066 0.000 0.703 242 V HN 0.747 nan 8.190 nan 0.000 0.464 243 N N 0.608 119.326 118.700 0.031 0.000 2.133 243 N HA -0.254 4.482 4.740 -0.006 0.000 0.193 243 N C 1.040 176.570 175.510 0.033 0.000 1.012 243 N CA 1.885 54.947 53.050 0.020 0.000 0.871 243 N CB -0.086 38.391 38.487 -0.017 0.000 1.011 243 N HN 0.469 nan 8.380 nan 0.000 0.435 244 D N 0.530 120.959 120.400 0.047 0.000 2.358 244 D HA 0.084 4.720 4.640 -0.006 0.000 0.224 244 D C -0.184 176.161 176.300 0.075 0.000 1.123 244 D CA -0.003 54.036 54.000 0.064 0.000 0.833 244 D CB 0.381 41.232 40.800 0.086 0.000 0.946 244 D HN 0.167 nan 8.370 nan 0.000 0.505 245 S N 0.055 115.796 115.700 0.069 0.000 2.568 245 S HA 0.020 4.487 4.470 -0.006 0.000 0.282 245 S C 2.039 176.672 174.600 0.055 0.000 1.338 245 S CA -0.627 57.611 58.200 0.063 0.000 1.045 245 S CB 2.116 65.349 63.200 0.055 0.000 0.873 245 S HN -0.046 nan 8.310 nan 0.000 0.516 246 V N 2.248 122.176 119.914 0.024 0.000 2.343 246 V HA -0.197 3.919 4.120 -0.006 0.000 0.247 246 V C 2.652 178.839 176.094 0.156 0.000 1.051 246 V CA 2.172 64.457 62.300 -0.025 0.000 1.036 246 V CB -1.784 29.841 31.823 -0.330 0.000 0.654 246 V HN 1.090 nan 8.190 nan 0.000 0.451 247 T N -2.683 111.959 114.554 0.146 0.000 3.098 247 T HA -0.113 4.233 4.350 -0.006 0.000 0.266 247 T C 1.659 176.472 174.700 0.189 0.000 1.145 247 T CA 1.061 63.256 62.100 0.159 0.000 1.092 247 T CB 0.066 68.883 68.868 -0.086 0.000 0.908 247 T HN 0.354 nan 8.240 nan 0.000 0.526 248 K N 1.556 122.040 120.400 0.141 0.000 2.230 248 K HA 0.080 4.396 4.320 -0.006 0.000 0.219 248 K C 2.762 179.414 176.600 0.086 0.000 1.033 248 K CA 1.264 57.610 56.287 0.098 0.000 0.937 248 K CB -0.533 32.004 32.500 0.062 0.000 1.018 248 K HN 0.429 nan 8.250 nan 0.000 0.463 249 S N 2.130 117.854 115.700 0.039 0.000 2.368 249 S HA -0.150 4.316 4.470 -0.006 0.000 0.226 249 S C 1.621 176.153 174.600 -0.115 0.000 1.044 249 S CA 1.272 59.458 58.200 -0.025 0.000 1.062 249 S CB -0.399 62.785 63.200 -0.026 0.000 0.931 249 S HN 0.213 nan 8.310 nan 0.000 0.440 250 K N 0.390 120.695 120.400 -0.159 0.000 2.486 250 K HA 0.229 4.545 4.320 -0.006 0.000 0.194 250 K C 0.974 177.086 176.600 -0.814 0.000 1.033 250 K CA 0.494 56.498 56.287 -0.473 0.000 1.004 250 K CB -0.361 31.835 32.500 -0.506 0.000 0.798 250 K HN 0.579 nan 8.250 nan 0.000 0.495 251 F N 0.060 119.960 119.950 -0.084 0.000 2.549 251 F HA 0.070 4.594 4.527 -0.006 0.000 0.275 251 F C 2.104 177.896 175.800 -0.014 0.000 0.990 251 F CA -0.005 58.041 58.000 0.077 0.000 1.274 251 F CB -0.127 38.939 39.000 0.111 0.000 1.064 251 F HN -0.069 nan 8.300 nan 0.000 0.715 252 D N 0.834 121.303 120.400 0.116 0.000 2.121 252 D HA -0.137 4.500 4.640 -0.006 0.000 0.209 252 D C 1.476 177.742 176.300 -0.056 0.000 0.981 252 D CA 1.665 55.685 54.000 0.034 0.000 0.875 252 D CB -0.411 40.449 40.800 0.099 0.000 1.016 252 D HN 0.022 nan 8.370 nan 0.000 0.452 253 N N 0.676 119.370 118.700 -0.010 0.000 2.096 253 N HA -0.202 4.535 4.740 -0.006 0.000 0.195 253 N C 1.680 177.097 175.510 -0.155 0.000 1.017 253 N CA 1.470 54.495 53.050 -0.041 0.000 0.870 253 N CB -0.213 38.237 38.487 -0.062 0.000 1.024 253 N HN 0.321 nan 8.380 nan 0.000 0.434 254 K N -0.828 119.406 120.400 -0.276 0.000 2.056 254 K HA 0.013 4.329 4.320 -0.006 0.000 0.205 254 K C 1.440 177.833 176.600 -0.345 0.000 1.035 254 K CA 0.681 56.726 56.287 -0.403 0.000 0.955 254 K CB -0.125 31.984 32.500 -0.652 0.000 0.769 254 K HN 0.099 nan 8.250 nan 0.000 0.447 255 Y N 0.374 120.590 120.300 -0.140 0.000 2.395 255 Y HA 0.100 4.647 4.550 -0.006 0.000 0.293 255 Y C 2.245 178.041 175.900 -0.173 0.000 1.123 255 Y CA 0.791 58.833 58.100 -0.096 0.000 1.227 255 Y CB -0.860 37.597 38.460 -0.006 0.000 1.012 255 Y HN 0.257 nan 8.280 nan 0.000 0.552 256 G N -0.304 108.342 108.800 -0.256 0.000 2.459 256 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.217 256 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.217 256 G C 1.723 176.231 174.900 -0.653 0.000 1.183 256 G CA 1.783 46.354 45.100 -0.881 0.000 0.776 256 G HN 0.337 nan 8.290 nan 0.000 0.552 257 T N 0.181 114.496 114.554 -0.398 0.000 2.867 257 T HA -0.067 4.279 4.350 -0.006 0.000 0.268 257 T C 2.258 176.956 174.700 -0.004 0.000 1.057 257 T CA 1.167 63.234 62.100 -0.055 0.000 1.136 257 T CB -0.097 68.765 68.868 -0.010 0.000 0.874 257 T HN 0.339 nan 8.240 nan 0.000 0.466 258 R N 0.221 120.715 120.500 -0.010 0.000 2.091 258 R HA -0.178 4.158 4.340 -0.006 0.000 0.238 258 R C 2.433 178.772 176.300 0.065 0.000 1.136 258 R CA 1.412 57.535 56.100 0.038 0.000 0.959 258 R CB -0.348 30.002 30.300 0.084 0.000 0.856 258 R HN 0.497 nan 8.270 nan 0.000 0.437 259 H N -0.067 119.005 119.070 0.002 0.000 2.333 259 H HA -0.042 4.510 4.556 -0.006 0.000 0.302 259 H C 1.976 177.330 175.328 0.045 0.000 1.075 259 H CA 2.048 58.110 56.048 0.023 0.000 1.348 259 H CB 0.076 29.851 29.762 0.023 0.000 1.393 259 H HN 0.393 nan 8.280 nan 0.000 0.509 260 S N 0.624 116.457 115.700 0.222 0.000 2.458 260 S HA -0.072 4.395 4.470 -0.006 0.000 0.223 260 S C 2.256 176.918 174.600 0.103 0.000 1.019 260 S CA 0.575 58.910 58.200 0.225 0.000 0.937 260 S CB -0.526 62.892 63.200 0.365 0.000 0.788 260 S HN 0.276 nan 8.310 nan 0.000 0.511 261 L N 3.132 124.400 121.223 0.075 0.000 1.963 261 L HA -0.086 4.250 4.340 -0.006 0.000 0.220 261 L C 2.265 179.143 176.870 0.013 0.000 1.076 261 L CA 2.358 57.221 54.840 0.038 0.000 0.772 261 L CB -0.930 41.141 42.059 0.019 0.000 0.892 261 L HN 0.590 nan 8.230 nan 0.000 0.435 262 I N -2.353 118.209 120.570 -0.013 0.000 2.614 262 I HA -0.157 4.010 4.170 -0.006 0.000 0.258 262 I C 2.005 178.102 176.117 -0.033 0.000 1.189 262 I CA 1.766 63.050 61.300 -0.028 0.000 1.462 262 I CB -0.564 37.409 38.000 -0.045 0.000 1.092 262 I HN 0.339 nan 8.210 nan 0.000 0.442 263 D N 1.422 121.798 120.400 -0.040 0.000 2.097 263 D HA -0.101 4.535 4.640 -0.006 0.000 0.197 263 D C 2.261 178.569 176.300 0.014 0.000 0.984 263 D CA 1.785 55.774 54.000 -0.019 0.000 0.826 263 D CB -0.369 40.433 40.800 0.004 0.000 0.973 263 D HN 0.440 nan 8.370 nan 0.000 0.460 264 G N 0.243 109.058 108.800 0.024 0.000 2.408 264 G HA2 -0.170 3.787 3.960 -0.006 0.000 0.217 264 G HA3 -0.170 3.787 3.960 -0.006 0.000 0.217 264 G C 1.893 176.803 174.900 0.017 0.000 1.150 264 G CA 0.513 45.628 45.100 0.026 0.000 0.776 264 G HN 0.341 nan 8.290 nan 0.000 0.542 265 I N 0.938 121.516 120.570 0.013 0.000 2.202 265 I HA -0.149 4.017 4.170 -0.006 0.000 0.242 265 I C 2.467 178.591 176.117 0.012 0.000 1.091 265 I CA 0.812 62.119 61.300 0.013 0.000 1.368 265 I CB -0.188 37.818 38.000 0.010 0.000 1.058 265 I HN 0.045 nan 8.210 nan 0.000 0.410 266 N N 0.859 119.563 118.700 0.007 0.000 2.166 266 N HA -0.140 4.597 4.740 -0.006 0.000 0.186 266 N C 1.877 177.395 175.510 0.012 0.000 1.019 266 N CA 1.175 54.230 53.050 0.007 0.000 0.856 266 N CB -0.253 38.233 38.487 -0.001 0.000 0.993 266 N HN 0.356 nan 8.380 nan 0.000 0.426 267 R N -0.168 120.341 120.500 0.015 0.000 2.062 267 R HA 0.054 4.391 4.340 -0.006 0.000 0.226 267 R C 2.314 178.622 176.300 0.014 0.000 1.125 267 R CA 1.183 57.294 56.100 0.019 0.000 0.966 267 R CB -0.735 29.581 30.300 0.026 0.000 0.861 267 R HN 0.211 nan 8.270 nan 0.000 0.433 268 G N 0.164 108.971 108.800 0.011 0.000 2.442 268 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.219 268 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.219 268 G C 1.469 176.378 174.900 0.015 0.000 1.141 268 G CA 1.755 46.859 45.100 0.007 0.000 0.763 268 G HN 0.508 nan 8.290 nan 0.000 0.554 269 T N -4.499 110.067 114.554 0.020 0.000 3.105 269 T HA 0.110 4.456 4.350 -0.006 0.000 0.257 269 T C 0.688 175.404 174.700 0.026 0.000 0.949 269 T CA 0.933 63.050 62.100 0.028 0.000 0.959 269 T CB 0.222 69.111 68.868 0.034 0.000 1.205 269 T HN 0.173 nan 8.240 nan 0.000 0.496 270 D N 2.255 122.667 120.400 0.020 0.000 2.708 270 D HA -0.120 4.516 4.640 -0.006 0.000 0.236 270 D C 0.165 176.476 176.300 0.020 0.000 1.146 270 D CA 0.847 54.857 54.000 0.017 0.000 0.662 270 D CB -1.413 39.395 40.800 0.015 0.000 1.059 270 D HN 0.865 nan 8.370 nan 0.000 0.428 271 A N 0.475 123.309 122.820 0.024 0.000 2.309 271 A HA 0.500 4.816 4.320 -0.006 0.000 0.298 271 A C 0.367 177.962 177.584 0.019 0.000 1.165 271 A CA -0.634 51.418 52.037 0.025 0.000 0.821 271 A CB 1.046 20.067 19.000 0.035 0.000 1.102 271 A HN 0.280 nan 8.150 nan 0.000 0.500 272 L N 2.777 124.010 121.223 0.016 0.000 2.540 272 L HA 0.124 4.460 4.340 -0.006 0.000 0.276 272 L C 0.678 177.557 176.870 0.015 0.000 1.212 272 L CA 0.704 55.552 54.840 0.013 0.000 0.893 272 L CB 0.032 42.099 42.059 0.012 0.000 1.138 272 L HN 0.733 nan 8.230 nan 0.000 0.491 273 I N 3.355 123.933 120.570 0.013 0.000 2.556 273 I HA 0.156 4.322 4.170 -0.006 0.000 0.251 273 I C 1.495 177.622 176.117 0.017 0.000 1.105 273 I CA 0.599 61.907 61.300 0.014 0.000 1.436 273 I CB -0.636 37.370 38.000 0.010 0.000 1.139 273 I HN 0.851 nan 8.210 nan 0.000 0.438 274 G N 0.252 109.062 108.800 0.017 0.000 2.287 274 G HA2 0.234 4.190 3.960 -0.006 0.000 0.235 274 G HA3 0.234 4.190 3.960 -0.006 0.000 0.235 274 G C 1.175 176.087 174.900 0.019 0.000 1.258 274 G CA 0.364 45.475 45.100 0.019 0.000 0.884 274 G HN 0.708 nan 8.290 nan 0.000 0.518 275 G N 1.170 109.982 108.800 0.021 0.000 2.245 275 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.264 275 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.264 275 G C 0.719 175.631 174.900 0.020 0.000 0.985 275 G CA 0.978 46.090 45.100 0.019 0.000 0.625 275 G HN 0.806 nan 8.290 nan 0.000 0.536 276 K N 0.590 121.003 120.400 0.020 0.000 2.098 276 K HA 0.425 4.741 4.320 -0.006 0.000 0.257 276 K C 0.312 176.924 176.600 0.019 0.000 0.999 276 K CA -0.529 55.770 56.287 0.020 0.000 0.924 276 K CB 0.822 33.333 32.500 0.019 0.000 1.028 276 K HN 0.198 nan 8.250 nan 0.000 0.466 277 K N 1.697 122.106 120.400 0.017 0.000 2.250 277 K HA 0.196 4.512 4.320 -0.006 0.000 0.285 277 K C -0.492 176.111 176.600 0.005 0.000 1.097 277 K CA -0.330 55.965 56.287 0.012 0.000 0.913 277 K CB 0.637 33.143 32.500 0.010 0.000 1.179 277 K HN 0.212 nan 8.250 nan 0.000 0.462 278 V N 4.714 124.627 119.914 -0.002 0.000 2.465 278 V HA 0.217 4.333 4.120 -0.006 0.000 0.279 278 V C -0.244 175.827 176.094 -0.038 0.000 1.045 278 V CA -0.895 61.394 62.300 -0.019 0.000 0.938 278 V CB 1.270 33.077 31.823 -0.027 0.000 0.986 278 V HN 0.516 nan 8.190 nan 0.000 0.467 279 L N 6.726 127.926 121.223 -0.039 0.000 2.276 279 L HA 0.555 4.892 4.340 -0.006 0.000 0.286 279 L C -0.546 176.288 176.870 -0.059 0.000 1.024 279 L CA 0.025 54.833 54.840 -0.053 0.000 0.826 279 L CB 0.906 42.937 42.059 -0.046 0.000 1.211 279 L HN 0.404 nan 8.230 nan 0.000 0.422 280 I N 4.639 125.161 120.570 -0.079 0.000 2.312 280 I HA 0.225 4.391 4.170 -0.006 0.000 0.290 280 I C -0.273 175.820 176.117 -0.040 0.000 1.008 280 I CA -0.423 60.840 61.300 -0.062 0.000 1.226 280 I CB 0.793 38.747 38.000 -0.077 0.000 1.371 280 I HN 0.541 nan 8.210 nan 0.000 0.468 281 C N 5.210 124.493 119.300 -0.027 0.000 2.303 281 C HA 0.738 5.194 4.460 -0.006 0.000 0.341 281 C C 0.908 175.900 174.990 0.004 0.000 1.244 281 C CA -0.251 58.755 59.018 -0.019 0.000 1.765 281 C CB -0.381 27.344 27.740 -0.026 0.000 2.379 281 C HN 1.089 nan 8.230 nan 0.000 0.530 282 G N 2.515 111.330 108.800 0.026 0.000 3.055 282 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.686 282 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.686 282 G C -1.130 173.840 174.900 0.115 0.000 1.087 282 G CA -0.651 44.479 45.100 0.051 0.000 0.779 282 G HN 0.788 nan 8.290 nan 0.000 0.599 283 Y N 2.659 122.935 120.300 -0.039 0.000 2.634 283 Y HA 0.519 5.065 4.550 -0.007 0.000 0.292 283 Y C 1.289 177.170 175.900 -0.031 0.000 0.996 283 Y CA 0.327 58.404 58.100 -0.039 0.000 1.165 283 Y CB 0.098 38.546 38.460 -0.020 0.000 1.194 283 Y HN 0.943 nan 8.280 nan 0.000 0.585 284 G N -0.032 108.705 108.800 -0.105 0.000 2.504 284 G HA2 -0.004 3.952 3.960 -0.006 0.000 0.257 284 G HA3 -0.004 3.952 3.960 -0.006 0.000 0.257 284 G C 0.598 175.345 174.900 -0.256 0.000 1.451 284 G CA 0.054 45.069 45.100 -0.142 0.000 1.059 284 G HN 0.231 nan 8.290 nan 0.000 0.550 285 D N -1.061 119.219 120.400 -0.199 0.000 2.117 285 D HA -0.120 4.516 4.640 -0.006 0.000 0.197 285 D C 2.740 178.906 176.300 -0.223 0.000 0.987 285 D CA 0.823 54.682 54.000 -0.236 0.000 0.829 285 D CB -0.269 40.419 40.800 -0.187 0.000 0.961 285 D HN 0.051 nan 8.370 nan 0.000 0.460 286 V N 1.021 120.847 119.914 -0.148 0.000 2.307 286 V HA -0.148 3.968 4.120 -0.006 0.000 0.245 286 V C 2.580 178.600 176.094 -0.123 0.000 1.045 286 V CA 2.050 64.290 62.300 -0.100 0.000 1.024 286 V CB -0.981 30.819 31.823 -0.040 0.000 0.651 286 V HN 0.232 nan 8.190 nan 0.000 0.449 287 G N -0.443 108.270 108.800 -0.144 0.000 2.408 287 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.217 287 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.217 287 G C 1.661 176.416 174.900 -0.241 0.000 1.150 287 G CA 0.672 45.694 45.100 -0.129 0.000 0.776 287 G HN 0.474 nan 8.290 nan 0.000 0.542 288 K N 0.202 120.296 120.400 -0.511 0.000 2.057 288 K HA -0.021 4.295 4.320 -0.006 0.000 0.206 288 K C 2.781 179.241 176.600 -0.233 0.000 1.050 288 K CA 0.850 56.795 56.287 -0.570 0.000 0.935 288 K CB -0.417 31.692 32.500 -0.651 0.000 0.715 288 K HN 0.253 nan 8.250 nan 0.000 0.439 289 G N 1.351 110.022 108.800 -0.216 0.000 2.476 289 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.218 289 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.218 289 G C 1.661 176.520 174.900 -0.068 0.000 1.164 289 G CA 1.202 46.222 45.100 -0.132 0.000 0.768 289 G HN 0.324 nan 8.290 nan 0.000 0.560 290 C N 0.797 120.052 119.300 -0.075 0.000 2.446 290 C HA 0.254 4.710 4.460 -0.006 0.000 0.277 290 C C 3.545 178.495 174.990 -0.066 0.000 1.275 290 C CA 0.762 59.748 59.018 -0.053 0.000 1.727 290 C CB -0.997 26.710 27.740 -0.055 0.000 2.010 290 C HN 0.571 nan 8.230 nan 0.000 0.486 291 A N 0.379 123.136 122.820 -0.104 0.000 1.873 291 A HA -0.210 4.107 4.320 -0.006 0.000 0.215 291 A C 2.117 179.687 177.584 -0.023 0.000 1.186 291 A CA 1.810 53.709 52.037 -0.229 0.000 0.616 291 A CB -0.748 18.011 19.000 -0.401 0.000 0.823 291 A HN 0.678 nan 8.150 nan 0.000 0.442 292 E N -0.199 120.052 120.200 0.085 0.000 2.070 292 E HA -0.222 4.124 4.350 -0.006 0.000 0.197 292 E C 2.172 178.836 176.600 0.108 0.000 1.004 292 E CA 1.320 57.812 56.400 0.155 0.000 0.805 292 E CB -0.254 29.514 29.700 0.112 0.000 0.744 292 E HN 0.563 nan 8.360 nan 0.000 0.451 293 A N 0.760 123.611 122.820 0.052 0.000 1.855 293 A HA -0.197 4.120 4.320 -0.006 0.000 0.215 293 A C 2.155 179.759 177.584 0.033 0.000 1.191 293 A CA 1.810 53.868 52.037 0.035 0.000 0.613 293 A CB -0.432 18.575 19.000 0.011 0.000 0.829 293 A HN 0.249 nan 8.150 nan 0.000 0.442 294 M N -0.160 119.451 119.600 0.018 0.000 2.108 294 M HA -0.159 4.317 4.480 -0.006 0.000 0.261 294 M C 2.023 178.359 176.300 0.061 0.000 1.066 294 M CA 1.956 57.268 55.300 0.019 0.000 1.107 294 M CB -1.378 31.213 32.600 -0.015 0.000 1.356 294 M HN 0.536 nan 8.290 nan 0.000 0.406 295 K N 0.156 120.626 120.400 0.117 0.000 2.015 295 K HA -0.186 4.130 4.320 -0.006 0.000 0.216 295 K C 2.047 178.709 176.600 0.103 0.000 1.052 295 K CA 2.024 58.414 56.287 0.173 0.000 0.937 295 K CB -0.618 32.055 32.500 0.288 0.000 0.719 295 K HN 0.432 nan 8.250 nan 0.000 0.446 296 G N 0.287 109.138 108.800 0.085 0.000 2.450 296 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.220 296 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.220 296 G C 1.332 176.256 174.900 0.039 0.000 1.130 296 G CA 0.443 45.576 45.100 0.056 0.000 0.760 296 G HN 0.337 nan 8.290 nan 0.000 0.557 297 Q N -0.267 119.554 119.800 0.036 0.000 2.451 297 Q HA 0.143 4.479 4.340 -0.006 0.000 0.206 297 Q C 1.819 177.835 176.000 0.027 0.000 0.947 297 Q CA 0.773 56.591 55.803 0.024 0.000 0.937 297 Q CB 0.342 29.089 28.738 0.015 0.000 1.025 297 Q HN 0.606 nan 8.270 nan 0.000 0.511 298 G N -0.225 108.598 108.800 0.038 0.000 2.163 298 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.213 298 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.213 298 G C 0.294 175.219 174.900 0.042 0.000 0.991 298 G CA 0.032 45.155 45.100 0.037 0.000 0.653 298 G HN 0.550 nan 8.290 nan 0.000 0.518 299 A N -0.067 122.783 122.820 0.049 0.000 2.313 299 A HA 0.754 5.071 4.320 -0.006 0.000 0.261 299 A C 0.798 178.421 177.584 0.065 0.000 1.090 299 A CA -0.070 51.995 52.037 0.046 0.000 0.807 299 A CB 0.331 19.351 19.000 0.033 0.000 1.055 299 A HN 0.449 nan 8.150 nan 0.000 0.492 300 R N 1.065 121.596 120.500 0.053 0.000 3.436 300 R HA 0.323 4.659 4.340 -0.006 0.000 0.247 300 R C -1.078 175.260 176.300 0.064 0.000 1.434 300 R CA -0.313 55.826 56.100 0.064 0.000 1.543 300 R CB 0.335 30.660 30.300 0.042 0.000 1.289 300 R HN 0.453 nan 8.270 nan 0.000 0.664 301 V N 1.297 121.268 119.914 0.095 0.000 2.572 301 V HA 0.104 4.220 4.120 -0.006 0.000 0.291 301 V C 0.587 176.706 176.094 0.042 0.000 1.039 301 V CA 0.124 62.437 62.300 0.021 0.000 1.055 301 V CB 1.286 33.051 31.823 -0.097 0.000 0.969 301 V HN 0.483 nan 8.190 nan 0.000 0.482 302 S N 3.078 118.756 115.700 -0.036 0.000 2.600 302 S HA 0.788 5.255 4.470 -0.006 0.000 0.300 302 S C -0.589 173.947 174.600 -0.107 0.000 1.087 302 S CA -0.552 57.628 58.200 -0.033 0.000 0.965 302 S CB 2.167 65.358 63.200 -0.015 0.000 1.089 302 S HN 0.475 nan 8.310 nan 0.000 0.496 303 V N 2.015 121.868 119.914 -0.101 0.000 2.735 303 V HA 0.684 4.800 4.120 -0.006 0.000 0.310 303 V C 0.130 176.179 176.094 -0.075 0.000 1.061 303 V CA -0.675 61.552 62.300 -0.121 0.000 0.913 303 V CB 2.220 33.911 31.823 -0.220 0.000 1.005 303 V HN 1.033 nan 8.190 nan 0.000 0.428 304 T N 1.187 115.710 114.554 -0.051 0.000 2.925 304 T HA 0.845 5.191 4.350 -0.006 0.000 0.285 304 T C -0.831 173.862 174.700 -0.011 0.000 1.021 304 T CA -0.508 61.569 62.100 -0.038 0.000 1.042 304 T CB 2.225 71.066 68.868 -0.046 0.000 1.037 304 T HN 0.607 nan 8.240 nan 0.000 0.481 305 E N 0.682 120.877 120.200 -0.009 0.000 2.388 305 E HA 0.291 4.637 4.350 -0.006 0.000 0.280 305 E C 0.155 176.759 176.600 0.005 0.000 1.019 305 E CA -0.511 55.896 56.400 0.013 0.000 0.806 305 E CB 1.837 31.552 29.700 0.025 0.000 1.246 305 E HN 0.786 nan 8.360 nan 0.000 0.443 306 I N -2.071 118.507 120.570 0.013 0.000 3.708 306 I HA 0.340 4.506 4.170 -0.006 0.000 0.302 306 I C 0.642 176.767 176.117 0.012 0.000 1.255 306 I CA 0.150 61.455 61.300 0.009 0.000 1.362 306 I CB 0.429 38.434 38.000 0.008 0.000 1.100 306 I HN 0.096 nan 8.210 nan 0.000 0.434 307 D N 3.089 123.502 120.400 0.022 0.000 2.317 307 D HA 0.242 4.878 4.640 -0.006 0.000 0.234 307 D C -1.657 174.658 176.300 0.025 0.000 1.112 307 D CA -2.374 51.640 54.000 0.024 0.000 0.840 307 D CB 1.987 42.806 40.800 0.032 0.000 1.078 307 D HN -0.007 nan 8.370 nan 0.000 0.486 308 P HA -0.076 nan 4.420 nan 0.000 0.220 308 P C 1.793 179.104 177.300 0.018 0.000 1.148 308 P CA 0.660 63.767 63.100 0.011 0.000 0.803 308 P CB 0.581 32.285 31.700 0.005 0.000 0.782 309 I N 0.177 120.762 120.570 0.025 0.000 2.142 309 I HA -0.222 3.944 4.170 -0.006 0.000 0.240 309 I C 2.439 178.590 176.117 0.057 0.000 1.078 309 I CA 1.354 62.673 61.300 0.032 0.000 1.343 309 I CB -0.895 37.121 38.000 0.026 0.000 1.046 309 I HN -0.052 nan 8.210 nan 0.000 0.405 310 N N 1.176 119.922 118.700 0.076 0.000 2.120 310 N HA -0.169 4.568 4.740 -0.006 0.000 0.188 310 N C 1.996 177.590 175.510 0.141 0.000 1.024 310 N CA 1.599 54.740 53.050 0.151 0.000 0.852 310 N CB -0.194 38.384 38.487 0.152 0.000 1.003 310 N HN 0.362 nan 8.380 nan 0.000 0.424 311 A N 1.508 124.359 122.820 0.052 0.000 1.908 311 A HA -0.140 4.176 4.320 -0.006 0.000 0.218 311 A C 2.207 179.771 177.584 -0.035 0.000 1.181 311 A CA 1.085 53.112 52.037 -0.017 0.000 0.627 311 A CB -0.672 18.321 19.000 -0.013 0.000 0.818 311 A HN 0.202 nan 8.150 nan 0.000 0.445 312 L N -0.117 121.105 121.223 -0.001 0.000 2.141 312 L HA -0.151 4.185 4.340 -0.006 0.000 0.209 312 L C 2.505 179.376 176.870 0.002 0.000 1.094 312 L CA 1.982 56.819 54.840 -0.005 0.000 0.763 312 L CB -0.646 41.416 42.059 0.005 0.000 0.908 312 L HN 0.515 nan 8.230 nan 0.000 0.437 313 Q N -0.871 118.959 119.800 0.050 0.000 2.050 313 Q HA -0.178 4.158 4.340 -0.006 0.000 0.202 313 Q C 2.278 178.310 176.000 0.054 0.000 0.980 313 Q CA 1.642 57.517 55.803 0.120 0.000 0.840 313 Q CB -0.426 28.481 28.738 0.282 0.000 0.898 313 Q HN 0.637 nan 8.270 nan 0.000 0.424 314 A N 1.158 123.841 122.820 -0.227 0.000 1.902 314 A HA -0.183 4.134 4.320 -0.006 0.000 0.217 314 A C 2.132 179.623 177.584 -0.155 0.000 1.181 314 A CA 1.459 53.179 52.037 -0.529 0.000 0.623 314 A CB -0.508 17.929 19.000 -0.938 0.000 0.818 314 A HN 0.274 nan 8.150 nan 0.000 0.443 315 M N -1.278 118.249 119.600 -0.122 0.000 2.117 315 M HA -0.110 4.367 4.480 -0.006 0.000 0.262 315 M C 1.859 178.094 176.300 -0.109 0.000 1.065 315 M CA 1.179 56.424 55.300 -0.092 0.000 1.114 315 M CB -0.593 31.970 32.600 -0.063 0.000 1.361 315 M HN 0.270 nan 8.290 nan 0.000 0.408 316 M N -0.156 119.396 119.600 -0.080 0.000 2.629 316 M HA -0.110 4.367 4.480 -0.006 0.000 0.257 316 M C 0.986 177.218 176.300 -0.114 0.000 1.071 316 M CA 1.272 56.529 55.300 -0.071 0.000 1.077 316 M CB -1.227 31.356 32.600 -0.028 0.000 1.423 316 M HN 0.152 nan 8.290 nan 0.000 0.508 317 E N -0.754 119.330 120.200 -0.193 0.000 2.583 317 E HA 0.333 4.680 4.350 -0.006 0.000 0.213 317 E C 0.947 177.072 176.600 -0.792 0.000 0.989 317 E CA 0.529 56.733 56.400 -0.325 0.000 0.991 317 E CB 0.231 29.871 29.700 -0.100 0.000 1.040 317 E HN 0.479 nan 8.360 nan 0.000 0.481 318 G N 0.196 108.639 108.800 -0.595 0.000 2.144 318 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.218 318 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.218 318 G C -0.346 174.238 174.900 -0.526 0.000 0.988 318 G CA -0.038 44.728 45.100 -0.557 0.000 0.659 318 G HN 0.107 nan 8.290 nan 0.000 0.522 319 F N 1.626 121.525 119.950 -0.085 0.000 2.467 319 F HA 0.515 5.038 4.527 -0.007 0.000 0.336 319 F C 0.178 175.909 175.800 -0.114 0.000 1.123 319 F CA -2.113 55.824 58.000 -0.106 0.000 0.964 319 F CB 1.212 40.111 39.000 -0.168 0.000 1.136 319 F HN -0.144 nan 8.300 nan 0.000 0.447 320 D N 2.077 122.539 120.400 0.102 0.000 2.493 320 D HA 0.138 4.775 4.640 -0.006 0.000 0.240 320 D C -0.219 176.085 176.300 0.007 0.000 1.142 320 D CA 0.347 54.365 54.000 0.030 0.000 0.872 320 D CB 1.047 41.859 40.800 0.021 0.000 1.173 320 D HN 0.122 nan 8.370 nan 0.000 0.467 321 V N 3.417 123.317 119.914 -0.024 0.000 2.383 321 V HA 0.424 4.541 4.120 -0.006 0.000 0.275 321 V C 0.477 176.552 176.094 -0.033 0.000 1.036 321 V CA -0.434 61.840 62.300 -0.043 0.000 0.889 321 V CB 1.151 32.942 31.823 -0.053 0.000 0.985 321 V HN 0.424 nan 8.190 nan 0.000 0.459 322 V N 1.817 121.709 119.914 -0.037 0.000 3.181 322 V HA 0.846 4.963 4.120 -0.006 0.000 0.308 322 V C -0.138 175.929 176.094 -0.044 0.000 1.214 322 V CA -0.603 61.676 62.300 -0.035 0.000 1.053 322 V CB 2.065 33.868 31.823 -0.033 0.000 1.069 322 V HN 0.804 nan 8.190 nan 0.000 0.441 323 T N -1.058 113.468 114.554 -0.046 0.000 2.922 323 T HA 0.520 4.866 4.350 -0.006 0.000 0.285 323 T C 1.066 175.708 174.700 -0.096 0.000 1.005 323 T CA 0.160 62.222 62.100 -0.063 0.000 1.061 323 T CB 1.505 70.343 68.868 -0.050 0.000 1.007 323 T HN 0.835 nan 8.240 nan 0.000 0.502 324 V N 2.129 121.951 119.914 -0.154 0.000 2.231 324 V HA -0.213 3.903 4.120 -0.006 0.000 0.250 324 V C 2.746 178.710 176.094 -0.216 0.000 1.058 324 V CA 2.448 64.595 62.300 -0.254 0.000 1.022 324 V CB -1.135 30.389 31.823 -0.498 0.000 0.640 324 V HN 0.955 nan 8.190 nan 0.000 0.445 325 E N 0.117 120.214 120.200 -0.171 0.000 2.086 325 E HA -0.303 4.044 4.350 -0.006 0.000 0.205 325 E C 2.217 178.800 176.600 -0.029 0.000 1.027 325 E CA 2.111 58.485 56.400 -0.043 0.000 0.830 325 E CB -0.437 29.267 29.700 0.006 0.000 0.751 325 E HN 0.846 nan 8.360 nan 0.000 0.456 326 E N -0.095 120.084 120.200 -0.036 0.000 2.077 326 E HA -0.152 4.194 4.350 -0.006 0.000 0.193 326 E C 1.692 178.275 176.600 -0.028 0.000 0.989 326 E CA 1.350 57.735 56.400 -0.026 0.000 0.800 326 E CB -0.112 29.573 29.700 -0.025 0.000 0.746 326 E HN 0.231 nan 8.360 nan 0.000 0.452 327 A N 0.133 122.927 122.820 -0.043 0.000 2.252 327 A HA 0.157 4.473 4.320 -0.006 0.000 0.213 327 A C 1.897 179.459 177.584 -0.036 0.000 1.188 327 A CA -0.022 51.993 52.037 -0.037 0.000 0.863 327 A CB -0.113 18.862 19.000 -0.041 0.000 0.893 327 A HN 0.346 nan 8.150 nan 0.000 0.495 328 I N 0.510 121.051 120.570 -0.048 0.000 2.286 328 I HA -0.101 4.065 4.170 -0.006 0.000 0.248 328 I C 2.182 178.293 176.117 -0.011 0.000 1.115 328 I CA 1.607 62.886 61.300 -0.036 0.000 1.392 328 I CB -0.332 37.641 38.000 -0.046 0.000 1.065 328 I HN 0.229 nan 8.210 nan 0.000 0.418 329 G N -1.069 107.727 108.800 -0.007 0.000 2.559 329 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.216 329 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.216 329 G C 1.171 176.072 174.900 0.002 0.000 1.126 329 G CA 0.958 46.056 45.100 -0.002 0.000 0.778 329 G HN 0.432 nan 8.290 nan 0.000 0.543 330 D N -0.878 119.522 120.400 -0.000 0.000 2.474 330 D HA 0.396 5.033 4.640 -0.006 0.000 0.213 330 D C 1.256 177.560 176.300 0.006 0.000 1.120 330 D CA -0.073 53.929 54.000 0.004 0.000 0.836 330 D CB 0.436 41.236 40.800 0.001 0.000 1.019 330 D HN 0.234 nan 8.370 nan 0.000 0.507 331 A N 0.349 123.171 122.820 0.003 0.000 2.354 331 A HA 0.227 4.543 4.320 -0.006 0.000 0.269 331 A C 0.775 178.369 177.584 0.016 0.000 1.109 331 A CA -0.195 51.844 52.037 0.004 0.000 0.800 331 A CB 0.575 19.571 19.000 -0.007 0.000 1.045 331 A HN 0.077 nan 8.150 nan 0.000 0.489 332 D N 0.809 121.219 120.400 0.017 0.000 2.201 332 D HA 0.131 4.768 4.640 -0.006 0.000 0.209 332 D C -0.080 176.237 176.300 0.029 0.000 0.961 332 D CA 1.454 55.471 54.000 0.028 0.000 0.861 332 D CB 0.244 41.060 40.800 0.026 0.000 0.997 332 D HN 0.528 nan 8.370 nan 0.000 0.486 333 I N 1.010 121.590 120.570 0.017 0.000 2.499 333 I HA 0.162 4.329 4.170 -0.006 0.000 0.288 333 I C -0.912 175.206 176.117 0.002 0.000 1.048 333 I CA -0.658 60.651 61.300 0.014 0.000 1.062 333 I CB 2.885 40.892 38.000 0.010 0.000 1.238 333 I HN -0.386 nan 8.210 nan 0.000 0.426 334 V N 6.827 126.743 119.914 0.003 0.000 2.384 334 V HA 0.540 4.657 4.120 -0.006 0.000 0.287 334 V C -0.342 175.749 176.094 -0.005 0.000 1.020 334 V CA -0.714 61.581 62.300 -0.008 0.000 0.850 334 V CB 1.811 33.629 31.823 -0.008 0.000 0.987 334 V HN 0.407 nan 8.190 nan 0.000 0.436 335 V N 3.726 123.631 119.914 -0.014 0.000 2.483 335 V HA 0.472 4.588 4.120 -0.006 0.000 0.297 335 V C 0.252 176.340 176.094 -0.011 0.000 1.027 335 V CA -0.544 61.750 62.300 -0.009 0.000 0.855 335 V CB 2.201 34.018 31.823 -0.011 0.000 0.995 335 V HN 0.986 nan 8.190 nan 0.000 0.424 336 T N 1.457 116.009 114.554 -0.003 0.000 2.771 336 T HA 0.690 5.036 4.350 -0.006 0.000 0.291 336 T C 0.286 174.987 174.700 0.002 0.000 0.954 336 T CA 0.025 62.124 62.100 -0.002 0.000 1.045 336 T CB 1.612 70.483 68.868 0.006 0.000 0.917 336 T HN 0.981 nan 8.240 nan 0.000 0.484 337 A N 2.862 125.681 122.820 -0.002 0.000 2.812 337 A HA 0.461 4.777 4.320 -0.006 0.000 0.294 337 A C 1.485 179.066 177.584 -0.004 0.000 1.014 337 A CA -0.052 51.983 52.037 -0.004 0.000 1.024 337 A CB -0.284 18.706 19.000 -0.015 0.000 1.162 337 A HN 0.994 nan 8.150 nan 0.000 0.511 338 T N -4.771 109.785 114.554 0.003 0.000 3.023 338 T HA 0.360 4.706 4.350 -0.006 0.000 0.249 338 T C 1.616 176.318 174.700 0.005 0.000 1.050 338 T CA 1.182 63.286 62.100 0.006 0.000 1.088 338 T CB -0.116 68.758 68.868 0.010 0.000 0.946 338 T HN 1.711 nan 8.240 nan 0.000 0.480 339 G N 1.755 110.558 108.800 0.005 0.000 2.166 339 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.260 339 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.260 339 G C 0.051 174.964 174.900 0.022 0.000 0.986 339 G CA 0.412 45.514 45.100 0.002 0.000 0.683 339 G HN 0.806 nan 8.290 nan 0.000 0.527 340 N N 0.295 119.011 118.700 0.027 0.000 2.671 340 N HA 0.664 5.401 4.740 -0.006 0.000 0.303 340 N C 0.212 175.747 175.510 0.041 0.000 1.277 340 N CA -0.310 52.759 53.050 0.032 0.000 0.933 340 N CB 0.936 39.436 38.487 0.021 0.000 1.190 340 N HN 0.570 nan 8.380 nan 0.000 0.600 341 K N -0.530 119.891 120.400 0.035 0.000 2.221 341 K HA 0.472 4.788 4.320 -0.006 0.000 0.243 341 K C -1.188 175.428 176.600 0.027 0.000 0.968 341 K CA -0.505 55.803 56.287 0.035 0.000 0.846 341 K CB 0.990 33.506 32.500 0.026 0.000 1.141 341 K HN 0.373 nan 8.250 nan 0.000 0.434 342 D N 1.077 121.493 120.400 0.028 0.000 2.718 342 D HA -0.128 4.508 4.640 -0.006 0.000 0.242 342 D C 0.492 176.824 176.300 0.053 0.000 1.123 342 D CA 0.487 54.507 54.000 0.032 0.000 0.690 342 D CB -0.864 39.947 40.800 0.019 0.000 1.059 342 D HN 0.523 nan 8.370 nan 0.000 0.429 343 I N -0.688 119.912 120.570 0.050 0.000 2.494 343 I HA 0.003 4.169 4.170 -0.006 0.000 0.250 343 I C 1.281 177.446 176.117 0.080 0.000 1.112 343 I CA 0.857 62.182 61.300 0.042 0.000 1.438 343 I CB -0.075 37.934 38.000 0.014 0.000 1.111 343 I HN 0.144 nan 8.210 nan 0.000 0.431 344 I N 2.694 123.329 120.570 0.109 0.000 2.382 344 I HA 0.325 4.491 4.170 -0.006 0.000 0.285 344 I C -0.110 176.111 176.117 0.174 0.000 1.007 344 I CA -0.463 60.960 61.300 0.206 0.000 1.142 344 I CB 1.370 39.419 38.000 0.082 0.000 1.289 344 I HN -0.043 nan 8.210 nan 0.000 0.453 345 M N 4.614 124.332 119.600 0.198 0.000 2.471 345 M HA 0.260 4.736 4.480 -0.006 0.000 0.309 345 M C 1.182 177.411 176.300 -0.118 0.000 1.186 345 M CA -0.900 54.350 55.300 -0.082 0.000 1.008 345 M CB 1.048 33.494 32.600 -0.258 0.000 1.551 345 M HN 0.460 nan 8.290 nan 0.000 0.477 346 L N 1.736 122.896 121.223 -0.104 0.000 2.034 346 L HA -0.232 4.105 4.340 -0.006 0.000 0.217 346 L C 2.083 178.871 176.870 -0.136 0.000 1.077 346 L CA 2.210 57.005 54.840 -0.075 0.000 0.769 346 L CB -0.862 41.173 42.059 -0.039 0.000 0.890 346 L HN 0.875 nan 8.230 nan 0.000 0.435 347 E N -1.352 118.718 120.200 -0.217 0.000 2.114 347 E HA -0.318 4.028 4.350 -0.006 0.000 0.199 347 E C 2.012 178.474 176.600 -0.230 0.000 1.008 347 E CA 2.110 58.351 56.400 -0.265 0.000 0.810 347 E CB -0.177 29.312 29.700 -0.351 0.000 0.739 347 E HN 0.800 nan 8.360 nan 0.000 0.456 348 H N -0.285 118.742 119.070 -0.071 0.000 2.343 348 H HA 0.010 4.563 4.556 -0.006 0.000 0.303 348 H C 2.328 177.609 175.328 -0.078 0.000 1.068 348 H CA 1.200 57.209 56.048 -0.065 0.000 1.359 348 H CB -0.028 29.708 29.762 -0.044 0.000 1.402 348 H HN 0.152 nan 8.280 nan 0.000 0.515 349 I N 1.377 121.969 120.570 0.037 0.000 2.185 349 I HA -0.342 3.824 4.170 -0.006 0.000 0.246 349 I C 1.946 177.979 176.117 -0.139 0.000 1.088 349 I CA 1.568 62.867 61.300 -0.003 0.000 1.347 349 I CB -0.380 37.643 38.000 0.038 0.000 1.041 349 I HN 0.260 nan 8.210 nan 0.000 0.415 350 K N 0.961 121.162 120.400 -0.331 0.000 2.211 350 K HA -0.043 4.273 4.320 -0.006 0.000 0.203 350 K C 2.163 178.556 176.600 -0.345 0.000 1.050 350 K CA 1.336 57.222 56.287 -0.668 0.000 0.945 350 K CB -0.164 31.955 32.500 -0.636 0.000 0.732 350 K HN 0.375 nan 8.250 nan 0.000 0.451 351 A N 1.202 123.919 122.820 -0.172 0.000 2.119 351 A HA 0.047 4.363 4.320 -0.006 0.000 0.216 351 A C 1.094 178.652 177.584 -0.043 0.000 1.152 351 A CA 0.190 52.177 52.037 -0.083 0.000 0.708 351 A CB -0.262 18.722 19.000 -0.027 0.000 0.805 351 A HN 0.146 nan 8.150 nan 0.000 0.460 352 M N 1.019 120.600 119.600 -0.032 0.000 2.252 352 M HA 0.099 4.575 4.480 -0.006 0.000 0.329 352 M C 0.453 176.763 176.300 0.017 0.000 1.101 352 M CA 0.249 55.552 55.300 0.005 0.000 1.117 352 M CB 0.337 32.954 32.600 0.027 0.000 1.563 352 M HN 0.397 nan 8.290 nan 0.000 0.445 353 K N 0.889 121.308 120.400 0.033 0.000 2.154 353 K HA 0.165 4.482 4.320 -0.006 0.000 0.264 353 K C -0.469 176.181 176.600 0.082 0.000 1.008 353 K CA -0.826 55.491 56.287 0.049 0.000 0.937 353 K CB 0.610 33.137 32.500 0.044 0.000 1.002 353 K HN 0.402 nan 8.250 nan 0.000 0.469 354 D N 2.042 122.506 120.400 0.107 0.000 2.520 354 D HA -0.122 4.514 4.640 -0.006 0.000 0.243 354 D C -0.090 176.362 176.300 0.253 0.000 1.160 354 D CA 1.181 55.288 54.000 0.178 0.000 0.877 354 D CB -0.191 40.726 40.800 0.196 0.000 1.150 354 D HN 0.820 nan 8.370 nan 0.000 0.494 355 H N -0.170 118.943 119.070 0.072 0.000 3.237 355 H HA -0.197 4.355 4.556 -0.006 0.000 0.231 355 H C 0.224 175.586 175.328 0.056 0.000 1.148 355 H CA 0.600 56.686 56.048 0.063 0.000 1.155 355 H CB -1.572 28.218 29.762 0.048 0.000 1.210 355 H HN 0.510 nan 8.280 nan 0.000 0.317 356 A N 1.061 123.945 122.820 0.106 0.000 2.520 356 A HA 0.371 4.687 4.320 -0.006 0.000 0.235 356 A C 0.756 178.376 177.584 0.059 0.000 1.065 356 A CA 0.275 52.355 52.037 0.072 0.000 0.764 356 A CB 0.254 19.287 19.000 0.055 0.000 1.002 356 A HN 0.309 nan 8.150 nan 0.000 0.502 357 I N 1.261 121.861 120.570 0.051 0.000 2.392 357 I HA 0.429 4.596 4.170 -0.006 0.000 0.295 357 I C -0.391 175.747 176.117 0.035 0.000 0.985 357 I CA -0.377 60.950 61.300 0.045 0.000 1.221 357 I CB 1.598 39.624 38.000 0.042 0.000 1.366 357 I HN 0.591 nan 8.210 nan 0.000 0.467 358 L N 6.028 127.273 121.223 0.036 0.000 2.438 358 L HA 0.919 5.255 4.340 -0.006 0.000 0.270 358 L C -0.486 176.400 176.870 0.027 0.000 0.972 358 L CA 0.218 55.074 54.840 0.026 0.000 0.831 358 L CB 1.669 43.740 42.059 0.020 0.000 1.273 358 L HN 0.644 nan 8.230 nan 0.000 0.405 359 G N 2.572 111.385 108.800 0.022 0.000 2.682 359 G HA2 0.431 4.388 3.960 -0.006 0.000 0.290 359 G HA3 0.431 4.388 3.960 -0.006 0.000 0.290 359 G C -2.098 172.815 174.900 0.022 0.000 1.425 359 G CA -0.774 44.342 45.100 0.026 0.000 0.807 359 G HN 0.711 nan 8.290 nan 0.000 0.482 360 N N -0.968 117.749 118.700 0.029 0.000 2.258 360 N HA 0.555 5.291 4.740 -0.006 0.000 0.299 360 N C -0.199 175.327 175.510 0.027 0.000 1.047 360 N CA -0.784 52.283 53.050 0.027 0.000 0.814 360 N CB 2.089 40.596 38.487 0.034 0.000 1.413 360 N HN 0.362 nan 8.380 nan 0.000 0.478 361 I N 1.094 121.677 120.570 0.022 0.000 4.240 361 I HA 0.442 4.609 4.170 -0.006 0.000 0.331 361 I C 0.901 177.034 176.117 0.025 0.000 1.381 361 I CA -0.336 60.979 61.300 0.025 0.000 1.136 361 I CB 0.036 38.054 38.000 0.030 0.000 1.137 361 I HN 0.660 nan 8.210 nan 0.000 0.411 362 G N -0.588 108.223 108.800 0.018 0.000 2.712 362 G HA2 -0.147 3.810 3.960 -0.006 0.000 0.258 362 G HA3 -0.147 3.810 3.960 -0.006 0.000 0.258 362 G C 0.385 175.290 174.900 0.007 0.000 1.241 362 G CA 0.150 45.258 45.100 0.013 0.000 0.923 362 G HN 0.411 nan 8.290 nan 0.000 0.548 363 H N -1.263 117.711 119.070 -0.160 0.000 2.436 363 H HA 0.219 4.771 4.556 -0.006 0.000 0.294 363 H C 0.027 175.162 175.328 -0.321 0.000 1.048 363 H CA 0.665 56.537 56.048 -0.293 0.000 1.353 363 H CB 0.056 29.533 29.762 -0.474 0.000 1.414 363 H HN 0.207 nan 8.280 nan 0.000 0.536 364 F N 0.165 120.079 119.950 -0.060 0.000 2.575 364 F HA 0.175 4.698 4.527 -0.006 0.000 0.330 364 F C 1.414 177.179 175.800 -0.058 0.000 1.056 364 F CA -1.258 56.676 58.000 -0.111 0.000 0.964 364 F CB 1.052 40.023 39.000 -0.048 0.000 1.258 364 F HN 0.096 nan 8.300 nan 0.000 0.484 365 D N 0.270 120.768 120.400 0.164 0.000 2.149 365 D HA -0.232 4.404 4.640 -0.006 0.000 0.198 365 D C 1.028 177.370 176.300 0.070 0.000 0.990 365 D CA 1.617 55.669 54.000 0.087 0.000 0.839 365 D CB -0.702 40.132 40.800 0.057 0.000 0.948 365 D HN 0.581 nan 8.370 nan 0.000 0.460 366 N N 1.227 119.974 118.700 0.078 0.000 2.680 366 N HA -0.161 4.575 4.740 -0.006 0.000 0.197 366 N C 0.945 176.484 175.510 0.049 0.000 1.288 366 N CA 0.353 53.433 53.050 0.049 0.000 0.924 366 N CB -0.367 38.143 38.487 0.040 0.000 1.025 366 N HN 0.426 nan 8.380 nan 0.000 0.447 367 E N -0.112 120.122 120.200 0.056 0.000 2.208 367 E HA 0.078 4.424 4.350 -0.006 0.000 0.193 367 E C 0.266 176.885 176.600 0.031 0.000 0.988 367 E CA 0.533 56.959 56.400 0.042 0.000 0.828 367 E CB 0.333 30.056 29.700 0.039 0.000 0.763 367 E HN 0.501 nan 8.360 nan 0.000 0.478 368 I N 1.475 122.059 120.570 0.024 0.000 2.460 368 I HA 0.074 4.240 4.170 -0.006 0.000 0.298 368 I C 0.077 176.189 176.117 -0.008 0.000 0.989 368 I CA -0.719 60.585 61.300 0.008 0.000 1.173 368 I CB 1.386 39.382 38.000 -0.006 0.000 1.338 368 I HN -0.238 nan 8.210 nan 0.000 0.456 369 D N 6.180 126.568 120.400 -0.021 0.000 2.597 369 D HA 0.052 4.688 4.640 -0.006 0.000 0.228 369 D C 1.039 177.292 176.300 -0.077 0.000 1.120 369 D CA 0.133 54.109 54.000 -0.039 0.000 1.083 369 D CB 0.488 41.262 40.800 -0.043 0.000 1.116 369 D HN 0.333 nan 8.370 nan 0.000 0.487 370 M N 0.984 120.544 119.600 -0.065 0.000 2.132 370 M HA -0.070 4.406 4.480 -0.006 0.000 0.263 370 M C 2.101 178.354 176.300 -0.079 0.000 1.065 370 M CA 0.775 56.018 55.300 -0.094 0.000 1.122 370 M CB -1.228 31.356 32.600 -0.027 0.000 1.365 370 M HN 0.369 nan 8.290 nan 0.000 0.411 371 A N 0.239 123.038 122.820 -0.034 0.000 1.892 371 A HA -0.091 4.226 4.320 -0.006 0.000 0.218 371 A C 2.410 179.980 177.584 -0.023 0.000 1.188 371 A CA 2.226 54.256 52.037 -0.012 0.000 0.631 371 A CB -1.476 17.522 19.000 -0.003 0.000 0.822 371 A HN 0.529 nan 8.150 nan 0.000 0.447 372 G N -0.799 107.977 108.800 -0.040 0.000 2.430 372 G HA2 0.008 3.964 3.960 -0.006 0.000 0.216 372 G HA3 0.008 3.964 3.960 -0.006 0.000 0.216 372 G C 1.425 176.294 174.900 -0.052 0.000 1.146 372 G CA 0.969 46.048 45.100 -0.034 0.000 0.793 372 G HN 0.448 nan 8.290 nan 0.000 0.537 373 L N 1.027 122.171 121.223 -0.131 0.000 2.012 373 L HA -0.027 4.310 4.340 -0.006 0.000 0.210 373 L C 2.486 179.211 176.870 -0.242 0.000 1.073 373 L CA 2.166 56.845 54.840 -0.267 0.000 0.748 373 L CB -0.822 40.896 42.059 -0.569 0.000 0.891 373 L HN 0.311 nan 8.230 nan 0.000 0.431 374 E N -0.896 119.218 120.200 -0.144 0.000 2.265 374 E HA -0.143 4.203 4.350 -0.006 0.000 0.196 374 E C 1.992 178.653 176.600 0.102 0.000 0.996 374 E CA 0.779 57.237 56.400 0.097 0.000 0.832 374 E CB -0.060 29.735 29.700 0.159 0.000 0.756 374 E HN 0.417 nan 8.360 nan 0.000 0.491 375 R N -0.102 120.425 120.500 0.046 0.000 2.334 375 R HA 0.073 4.409 4.340 -0.006 0.000 0.216 375 R C 1.926 178.258 176.300 0.054 0.000 0.905 375 R CA 0.606 56.735 56.100 0.048 0.000 1.064 375 R CB 0.332 30.651 30.300 0.031 0.000 1.046 375 R HN 0.138 nan 8.270 nan 0.000 0.508 376 S N -1.048 114.688 115.700 0.061 0.000 2.446 376 S HA 0.039 4.505 4.470 -0.006 0.000 0.225 376 S C 1.480 176.142 174.600 0.103 0.000 1.016 376 S CA 0.813 59.072 58.200 0.097 0.000 0.943 376 S CB 0.434 63.729 63.200 0.158 0.000 0.786 376 S HN 0.388 nan 8.310 nan 0.000 0.508 377 G N 0.784 109.626 108.800 0.069 0.000 2.144 377 G HA2 -0.003 3.953 3.960 -0.006 0.000 0.218 377 G HA3 -0.003 3.953 3.960 -0.006 0.000 0.218 377 G C 0.153 175.045 174.900 -0.013 0.000 0.988 377 G CA -0.074 45.056 45.100 0.051 0.000 0.659 377 G HN 1.246 nan 8.290 nan 0.000 0.522 378 A N 0.650 123.399 122.820 -0.118 0.000 2.401 378 A HA 0.744 5.060 4.320 -0.006 0.000 0.259 378 A C 0.870 178.446 177.584 -0.013 0.000 1.103 378 A CA 0.956 52.802 52.037 -0.319 0.000 0.789 378 A CB 0.338 18.914 19.000 -0.707 0.000 1.035 378 A HN 1.715 nan 8.150 nan 0.000 0.491 379 T N 0.449 114.949 114.554 -0.090 0.000 2.837 379 T HA 0.544 4.890 4.350 -0.006 0.000 0.285 379 T C -0.063 174.421 174.700 -0.360 0.000 0.984 379 T CA -0.717 61.291 62.100 -0.153 0.000 1.049 379 T CB 0.936 69.729 68.868 -0.125 0.000 0.947 379 T HN 0.692 nan 8.240 nan 0.000 0.472 380 R N 2.373 122.479 120.500 -0.657 0.000 2.229 380 R HA 0.566 4.902 4.340 -0.006 0.000 0.328 380 R C -1.458 174.505 176.300 -0.562 0.000 1.009 380 R CA -0.621 54.822 56.100 -1.095 0.000 0.864 380 R CB 0.910 30.314 30.300 -1.493 0.000 1.085 380 R HN 0.607 nan 8.270 nan 0.000 0.453 381 V N 5.439 125.082 119.914 -0.452 0.000 2.384 381 V HA 0.186 4.302 4.120 -0.006 0.000 0.287 381 V C 0.066 176.017 176.094 -0.238 0.000 1.020 381 V CA -0.938 61.205 62.300 -0.262 0.000 0.850 381 V CB 1.487 33.210 31.823 -0.166 0.000 0.987 381 V HN 0.759 nan 8.190 nan 0.000 0.436 382 N N 3.775 122.368 118.700 -0.178 0.000 2.458 382 N HA 0.173 4.910 4.740 -0.006 0.000 0.270 382 N C 0.573 176.032 175.510 -0.084 0.000 1.102 382 N CA -0.175 52.798 53.050 -0.128 0.000 0.967 382 N CB 2.044 40.474 38.487 -0.097 0.000 1.078 382 N HN 0.387 nan 8.380 nan 0.000 0.471 383 V N 4.037 123.912 119.914 -0.065 0.000 2.500 383 V HA -0.003 4.114 4.120 -0.006 0.000 0.243 383 V C 0.786 176.864 176.094 -0.027 0.000 1.039 383 V CA 1.288 63.566 62.300 -0.037 0.000 1.053 383 V CB -0.410 31.401 31.823 -0.021 0.000 0.695 383 V HN 0.835 nan 8.190 nan 0.000 0.463 384 K N -1.124 119.256 120.400 -0.032 0.000 2.770 384 K HA 0.310 4.626 4.320 -0.006 0.000 0.289 384 K C -3.371 173.203 176.600 -0.043 0.000 1.051 384 K CA -1.601 54.670 56.287 -0.026 0.000 0.814 384 K CB 0.677 33.169 32.500 -0.014 0.000 1.512 384 K HN -0.186 nan 8.250 nan 0.000 0.368 385 P HA 0.043 nan 4.420 nan 0.000 0.260 385 P C -0.912 176.305 177.300 -0.139 0.000 1.185 385 P CA 0.861 63.914 63.100 -0.078 0.000 0.763 385 P CB 0.402 32.081 31.700 -0.034 0.000 0.776 386 Q N -0.521 119.135 119.800 -0.240 0.000 2.324 386 Q HA -0.141 4.196 4.340 -0.006 0.000 0.200 386 Q C -0.538 175.377 176.000 -0.143 0.000 0.645 386 Q CA 1.033 56.647 55.803 -0.315 0.000 1.377 386 Q CB -2.048 26.474 28.738 -0.360 0.000 1.486 386 Q HN 0.281 nan 8.270 nan 0.000 0.796 387 V N 1.254 121.117 119.914 -0.085 0.000 2.407 387 V HA 0.522 4.639 4.120 -0.006 0.000 0.291 387 V C -0.303 175.774 176.094 -0.030 0.000 1.018 387 V CA -0.692 61.589 62.300 -0.032 0.000 0.842 387 V CB 1.940 33.752 31.823 -0.018 0.000 0.996 387 V HN 0.061 nan 8.190 nan 0.000 0.426 388 D N 3.646 124.050 120.400 0.006 0.000 2.619 388 D HA 0.534 5.170 4.640 -0.006 0.000 0.241 388 D C -1.022 175.270 176.300 -0.013 0.000 1.087 388 D CA -0.422 53.552 54.000 -0.042 0.000 0.851 388 D CB 3.218 44.013 40.800 -0.008 0.000 1.474 388 D HN 0.357 nan 8.370 nan 0.000 0.478 389 L N 2.511 123.651 121.223 -0.139 0.000 2.298 389 L HA 0.461 4.797 4.340 -0.006 0.000 0.284 389 L C -1.642 175.112 176.870 -0.193 0.000 1.013 389 L CA -0.402 54.382 54.840 -0.093 0.000 0.824 389 L CB 0.822 42.828 42.059 -0.087 0.000 1.221 389 L HN 0.283 nan 8.230 nan 0.000 0.418 390 W N 3.937 125.167 121.300 -0.117 0.000 2.529 390 W HA 0.682 5.339 4.660 -0.006 0.000 0.321 390 W C -0.268 176.137 176.519 -0.191 0.000 1.047 390 W CA -0.393 56.854 57.345 -0.163 0.000 1.216 390 W CB 2.186 31.545 29.460 -0.168 0.000 1.357 390 W HN 0.372 nan 8.180 nan 0.000 0.489 391 T N 3.435 117.970 114.554 -0.031 0.000 2.861 391 T HA 0.519 4.865 4.350 -0.006 0.000 0.287 391 T C -1.238 173.360 174.700 -0.169 0.000 1.003 391 T CA -0.641 61.434 62.100 -0.041 0.000 0.977 391 T CB 0.889 69.753 68.868 -0.007 0.000 0.996 391 T HN -0.029 nan 8.240 nan 0.000 0.448 392 F N 1.405 121.403 119.950 0.080 0.000 2.411 392 F HA 0.483 5.006 4.527 -0.006 0.000 0.352 392 F C 1.473 177.303 175.800 0.050 0.000 1.123 392 F CA -0.672 57.367 58.000 0.065 0.000 1.044 392 F CB 1.406 40.435 39.000 0.049 0.000 1.135 392 F HN 0.793 nan 8.300 nan 0.000 0.461 393 G N 1.678 110.579 108.800 0.169 0.000 2.408 393 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.217 393 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.217 393 G C 1.152 176.122 174.900 0.117 0.000 1.150 393 G CA 1.020 46.187 45.100 0.112 0.000 0.776 393 G HN 0.735 nan 8.290 nan 0.000 0.542 394 D N 0.089 120.574 120.400 0.143 0.000 2.224 394 D HA -0.077 4.560 4.640 -0.006 0.000 0.205 394 D C 2.224 178.574 176.300 0.084 0.000 0.965 394 D CA 1.752 55.812 54.000 0.100 0.000 0.852 394 D CB -0.500 40.352 40.800 0.087 0.000 0.947 394 D HN 0.410 nan 8.370 nan 0.000 0.494 395 T N -4.920 109.702 114.554 0.115 0.000 3.000 395 T HA 0.372 4.718 4.350 -0.006 0.000 0.248 395 T C 1.936 176.696 174.700 0.099 0.000 1.034 395 T CA 0.345 62.495 62.100 0.083 0.000 1.060 395 T CB 0.074 68.969 68.868 0.045 0.000 0.983 395 T HN 0.390 nan 8.240 nan 0.000 0.482 396 G N 2.124 111.002 108.800 0.130 0.000 2.184 396 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.264 396 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.264 396 G C 0.160 175.142 174.900 0.137 0.000 0.975 396 G CA 0.119 45.289 45.100 0.117 0.000 0.642 396 G HN 0.709 nan 8.290 nan 0.000 0.536 397 R N 0.346 120.945 120.500 0.166 0.000 2.459 397 R HA 0.612 4.949 4.340 -0.006 0.000 0.281 397 R C -0.221 176.196 176.300 0.194 0.000 1.050 397 R CA -0.076 56.127 56.100 0.171 0.000 1.055 397 R CB 1.244 31.629 30.300 0.141 0.000 1.045 397 R HN 0.193 nan 8.270 nan 0.000 0.495 398 S N 1.985 117.743 115.700 0.097 0.000 2.607 398 S HA 0.587 5.053 4.470 -0.006 0.000 0.303 398 S C -0.593 173.973 174.600 -0.057 0.000 1.086 398 S CA -0.745 57.439 58.200 -0.027 0.000 0.995 398 S CB 1.355 64.389 63.200 -0.277 0.000 1.084 398 S HN 0.297 nan 8.310 nan 0.000 0.507 399 I N 1.955 122.538 120.570 0.023 0.000 2.498 399 I HA 0.418 4.584 4.170 -0.006 0.000 0.290 399 I C -0.610 175.546 176.117 0.064 0.000 1.032 399 I CA -1.057 60.274 61.300 0.052 0.000 1.073 399 I CB 1.330 39.406 38.000 0.127 0.000 1.251 399 I HN 0.571 nan 8.210 nan 0.000 0.426 400 I N 6.063 126.653 120.570 0.033 0.000 2.363 400 I HA 0.171 4.337 4.170 -0.006 0.000 0.292 400 I C 0.035 176.214 176.117 0.102 0.000 1.075 400 I CA -0.196 61.145 61.300 0.068 0.000 1.333 400 I CB 0.610 38.640 38.000 0.050 0.000 1.415 400 I HN 0.165 nan 8.210 nan 0.000 0.502 401 V N 7.772 127.792 119.914 0.176 0.000 2.439 401 V HA 0.353 4.470 4.120 -0.006 0.000 0.282 401 V C 0.240 176.402 176.094 0.113 0.000 1.039 401 V CA -0.654 61.731 62.300 0.143 0.000 0.913 401 V CB 1.511 33.429 31.823 0.158 0.000 0.983 401 V HN 0.455 nan 8.190 nan 0.000 0.460 402 L N 3.598 124.861 121.223 0.068 0.000 2.289 402 L HA 0.384 4.721 4.340 -0.006 0.000 0.285 402 L C 0.967 177.857 176.870 0.034 0.000 1.049 402 L CA -0.318 54.543 54.840 0.036 0.000 0.804 402 L CB 1.530 43.605 42.059 0.027 0.000 1.195 402 L HN 0.870 nan 8.230 nan 0.000 0.428 403 S N 1.728 117.411 115.700 -0.028 0.000 3.533 403 S HA -0.210 4.256 4.470 -0.006 0.000 0.347 403 S C 0.749 175.421 174.600 0.121 0.000 1.101 403 S CA 1.206 59.367 58.200 -0.066 0.000 1.009 403 S CB -1.224 62.006 63.200 0.050 0.000 0.916 403 S HN 0.936 nan 8.310 nan 0.000 0.496 404 E N -1.666 118.611 120.200 0.128 0.000 2.604 404 E HA -0.284 4.062 4.350 -0.006 0.000 0.255 404 E C 0.895 177.599 176.600 0.173 0.000 1.164 404 E CA 0.779 57.310 56.400 0.218 0.000 0.737 404 E CB -1.948 27.948 29.700 0.327 0.000 1.317 404 E HN 1.536 nan 8.360 nan 0.000 0.417 405 G N -0.265 108.611 108.800 0.125 0.000 2.143 405 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.248 405 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.248 405 G C 0.255 175.212 174.900 0.095 0.000 0.991 405 G CA 0.495 45.646 45.100 0.084 0.000 0.689 405 G HN 0.178 nan 8.290 nan 0.000 0.522 406 R N -0.553 120.033 120.500 0.143 0.000 2.549 406 R HA 0.591 4.927 4.340 -0.006 0.000 0.259 406 R C 0.912 177.272 176.300 0.100 0.000 1.095 406 R CA -0.786 55.389 56.100 0.126 0.000 1.148 406 R CB 0.247 30.668 30.300 0.202 0.000 1.181 406 R HN 0.386 nan 8.270 nan 0.000 0.571 407 L N 1.209 122.464 121.223 0.054 0.000 2.513 407 L HA 0.044 4.381 4.340 -0.006 0.000 0.272 407 L C 1.346 178.243 176.870 0.044 0.000 1.187 407 L CA 0.045 54.903 54.840 0.029 0.000 0.895 407 L CB -0.393 41.663 42.059 -0.006 0.000 1.147 407 L HN 0.574 nan 8.230 nan 0.000 0.483 408 L N 1.039 122.284 121.223 0.037 0.000 2.249 408 L HA 0.107 4.444 4.340 -0.006 0.000 0.207 408 L C 2.117 179.003 176.870 0.026 0.000 1.090 408 L CA 1.090 55.951 54.840 0.036 0.000 0.802 408 L CB -1.170 40.908 42.059 0.031 0.000 0.947 408 L HN 0.760 nan 8.230 nan 0.000 0.453 409 N N 1.456 120.169 118.700 0.022 0.000 2.120 409 N HA -0.218 4.518 4.740 -0.006 0.000 0.188 409 N C 1.681 177.194 175.510 0.004 0.000 1.024 409 N CA 2.210 55.277 53.050 0.029 0.000 0.852 409 N CB -0.910 37.613 38.487 0.060 0.000 1.003 409 N HN 0.513 nan 8.380 nan 0.000 0.424 410 L N -0.522 120.673 121.223 -0.047 0.000 2.375 410 L HA 0.248 4.585 4.340 -0.006 0.000 0.215 410 L C 2.438 179.319 176.870 0.019 0.000 1.108 410 L CA 0.723 55.517 54.840 -0.076 0.000 0.830 410 L CB -0.177 41.713 42.059 -0.282 0.000 0.959 410 L HN 0.339 nan 8.230 nan 0.000 0.457 411 G N -0.944 107.894 108.800 0.063 0.000 2.459 411 G HA2 -0.122 3.834 3.960 -0.006 0.000 0.213 411 G HA3 -0.122 3.834 3.960 -0.006 0.000 0.213 411 G C 1.298 176.208 174.900 0.017 0.000 1.155 411 G CA 0.061 45.228 45.100 0.111 0.000 0.811 411 G HN 0.260 nan 8.290 nan 0.000 0.534 412 N N 0.222 118.928 118.700 0.009 0.000 2.254 412 N HA 0.332 5.068 4.740 -0.006 0.000 0.190 412 N C 0.825 176.351 175.510 0.025 0.000 1.107 412 N CA 0.610 53.659 53.050 -0.002 0.000 0.869 412 N CB 1.117 39.602 38.487 -0.003 0.000 0.983 412 N HN 0.384 nan 8.380 nan 0.000 0.487 413 A N 0.246 123.089 122.820 0.040 0.000 4.367 413 A HA 0.432 4.749 4.320 -0.006 0.000 0.174 413 A C 0.315 177.937 177.584 0.064 0.000 0.690 413 A CA 0.056 52.128 52.037 0.058 0.000 0.856 413 A CB 0.056 19.093 19.000 0.062 0.000 1.848 413 A HN 0.092 nan 8.150 nan 0.000 0.887 414 T N -2.556 112.041 114.554 0.073 0.000 3.231 414 T HA 0.527 4.873 4.350 -0.006 0.000 0.292 414 T C 1.141 175.864 174.700 0.039 0.000 1.001 414 T CA 1.233 63.372 62.100 0.065 0.000 0.920 414 T CB -0.324 68.600 68.868 0.093 0.000 1.140 414 T HN 2.546 nan 8.240 nan 0.000 0.525 415 G N 2.046 110.857 108.800 0.018 0.000 2.575 415 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.267 415 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.267 415 G C -0.388 174.579 174.900 0.111 0.000 1.264 415 G CA -0.166 44.912 45.100 -0.035 0.000 0.935 415 G HN 0.859 nan 8.290 nan 0.000 0.568 416 H N 1.987 121.064 119.070 0.011 0.000 2.607 416 H HA 0.411 4.964 4.556 -0.006 0.000 0.367 416 H C -1.711 173.579 175.328 -0.064 0.000 1.181 416 H CA -0.811 55.235 56.048 -0.003 0.000 1.402 416 H CB 0.763 30.503 29.762 -0.037 0.000 1.474 416 H HN 0.479 nan 8.280 nan 0.000 0.596 417 P HA 0.043 nan 4.420 nan 0.000 0.276 417 P C 0.276 177.556 177.300 -0.033 0.000 1.252 417 P CA -0.371 62.655 63.100 -0.123 0.000 0.802 417 P CB 1.021 32.471 31.700 -0.417 0.000 1.035 418 S N 0.167 115.869 115.700 0.003 0.000 2.381 418 S HA -0.239 4.227 4.470 -0.006 0.000 0.230 418 S C 1.560 176.176 174.600 0.027 0.000 1.052 418 S CA 1.600 59.814 58.200 0.024 0.000 1.068 418 S CB -1.209 62.029 63.200 0.063 0.000 0.918 418 S HN 0.529 nan 8.310 nan 0.000 0.448 419 F N 1.618 121.530 119.950 -0.062 0.000 2.234 419 F HA -0.085 4.438 4.527 -0.006 0.000 0.299 419 F C 2.161 177.887 175.800 -0.124 0.000 1.087 419 F CA 0.763 58.733 58.000 -0.049 0.000 1.340 419 F CB -0.155 38.821 39.000 -0.040 0.000 1.031 419 F HN -0.033 nan 8.300 nan 0.000 0.500 420 V N -0.068 119.868 119.914 0.037 0.000 2.307 420 V HA -0.302 3.814 4.120 -0.006 0.000 0.245 420 V C 2.264 178.256 176.094 -0.169 0.000 1.045 420 V CA 1.547 63.821 62.300 -0.043 0.000 1.024 420 V CB -0.460 31.361 31.823 -0.004 0.000 0.651 420 V HN 0.262 nan 8.190 nan 0.000 0.449 421 M N -0.510 118.964 119.600 -0.209 0.000 2.476 421 M HA -0.017 4.460 4.480 -0.006 0.000 0.262 421 M C 2.376 178.425 176.300 -0.417 0.000 1.079 421 M CA 1.095 56.118 55.300 -0.462 0.000 1.104 421 M CB -1.467 30.787 32.600 -0.577 0.000 1.409 421 M HN 0.426 nan 8.290 nan 0.000 0.467 422 S N 1.053 116.601 115.700 -0.253 0.000 2.382 422 S HA -0.155 4.312 4.470 -0.006 0.000 0.228 422 S C 1.669 176.196 174.600 -0.120 0.000 1.027 422 S CA 1.720 59.844 58.200 -0.127 0.000 0.991 422 S CB -0.062 63.071 63.200 -0.111 0.000 0.823 422 S HN 0.485 nan 8.310 nan 0.000 0.469 423 N N 1.166 119.627 118.700 -0.398 0.000 2.013 423 N HA -0.037 4.699 4.740 -0.006 0.000 0.195 423 N C 2.017 177.460 175.510 -0.112 0.000 1.051 423 N CA 1.880 54.736 53.050 -0.323 0.000 0.851 423 N CB -0.617 37.609 38.487 -0.435 0.000 1.044 423 N HN 0.294 nan 8.380 nan 0.000 0.422 424 S N 0.067 115.686 115.700 -0.136 0.000 2.365 424 S HA -0.117 4.350 4.470 -0.006 0.000 0.225 424 S C 1.568 176.256 174.600 0.147 0.000 1.039 424 S CA 1.117 59.287 58.200 -0.050 0.000 1.033 424 S CB -0.438 62.644 63.200 -0.196 0.000 0.887 424 S HN 0.253 nan 8.310 nan 0.000 0.447 425 F N 1.430 121.383 119.950 0.005 0.000 2.367 425 F HA 0.305 4.828 4.527 -0.006 0.000 0.298 425 F C 2.478 178.278 175.800 -0.000 0.000 1.094 425 F CA -0.398 57.606 58.000 0.007 0.000 1.409 425 F CB -1.483 37.515 39.000 -0.004 0.000 1.064 425 F HN 0.166 nan 8.300 nan 0.000 0.528 426 A N 0.911 123.831 122.820 0.167 0.000 1.877 426 A HA -0.246 4.070 4.320 -0.006 0.000 0.216 426 A C 2.058 179.691 177.584 0.082 0.000 1.186 426 A CA 2.077 54.175 52.037 0.102 0.000 0.620 426 A CB -1.256 17.803 19.000 0.098 0.000 0.822 426 A HN 0.441 nan 8.150 nan 0.000 0.443 427 N N -0.862 117.885 118.700 0.080 0.000 2.094 427 N HA -0.239 4.497 4.740 -0.006 0.000 0.191 427 N C 1.994 177.548 175.510 0.074 0.000 1.023 427 N CA 1.613 54.703 53.050 0.067 0.000 0.857 427 N CB -0.181 38.343 38.487 0.062 0.000 1.013 427 N HN 0.626 nan 8.380 nan 0.000 0.426 428 Q N 0.391 120.260 119.800 0.115 0.000 2.020 428 Q HA -0.069 4.267 4.340 -0.006 0.000 0.202 428 Q C 1.845 177.865 176.000 0.033 0.000 0.982 428 Q CA 1.717 57.577 55.803 0.094 0.000 0.838 428 Q CB -0.273 28.555 28.738 0.149 0.000 0.899 428 Q HN 0.261 nan 8.270 nan 0.000 0.423 429 T N 0.663 115.233 114.554 0.027 0.000 2.720 429 T HA -0.145 4.201 4.350 -0.006 0.000 0.268 429 T C 1.709 176.375 174.700 -0.057 0.000 1.037 429 T CA 1.510 63.593 62.100 -0.029 0.000 1.144 429 T CB -0.262 68.591 68.868 -0.025 0.000 0.864 429 T HN 0.254 nan 8.240 nan 0.000 0.444 430 I N 1.235 121.793 120.570 -0.020 0.000 2.202 430 I HA -0.151 4.016 4.170 -0.006 0.000 0.242 430 I C 2.949 179.057 176.117 -0.016 0.000 1.091 430 I CA 1.052 62.339 61.300 -0.022 0.000 1.368 430 I CB -0.509 37.503 38.000 0.020 0.000 1.058 430 I HN 0.188 nan 8.210 nan 0.000 0.410 431 A N 0.104 122.925 122.820 0.001 0.000 1.940 431 A HA -0.238 4.078 4.320 -0.006 0.000 0.219 431 A C 2.293 179.855 177.584 -0.036 0.000 1.176 431 A CA 1.459 53.493 52.037 -0.004 0.000 0.631 431 A CB -0.447 18.562 19.000 0.015 0.000 0.814 431 A HN 0.415 nan 8.150 nan 0.000 0.446 432 Q N -0.297 119.479 119.800 -0.041 0.000 2.046 432 Q HA -0.103 4.233 4.340 -0.006 0.000 0.200 432 Q C 2.221 178.210 176.000 -0.020 0.000 0.975 432 Q CA 1.457 57.228 55.803 -0.053 0.000 0.836 432 Q CB -0.426 28.263 28.738 -0.082 0.000 0.896 432 Q HN 0.793 nan 8.270 nan 0.000 0.428 433 I N 1.295 121.829 120.570 -0.060 0.000 2.118 433 I HA -0.296 3.871 4.170 -0.006 0.000 0.241 433 I C 2.239 178.379 176.117 0.037 0.000 1.070 433 I CA 1.294 62.569 61.300 -0.042 0.000 1.327 433 I CB -0.423 37.449 38.000 -0.213 0.000 1.034 433 I HN 0.170 nan 8.210 nan 0.000 0.405 434 E N 0.852 121.060 120.200 0.013 0.000 2.047 434 E HA -0.149 4.198 4.350 -0.006 0.000 0.191 434 E C 2.375 178.935 176.600 -0.068 0.000 0.987 434 E CA 1.081 57.504 56.400 0.039 0.000 0.799 434 E CB -0.425 29.324 29.700 0.082 0.000 0.752 434 E HN 0.507 nan 8.360 nan 0.000 0.449 435 L N 0.040 121.134 121.223 -0.215 0.000 2.191 435 L HA -0.126 4.210 4.340 -0.006 0.000 0.212 435 L C 2.349 179.150 176.870 -0.114 0.000 1.103 435 L CA 0.963 55.567 54.840 -0.394 0.000 0.769 435 L CB -0.206 41.674 42.059 -0.298 0.000 0.908 435 L HN 0.335 nan 8.230 nan 0.000 0.438 436 W N 0.402 121.597 121.300 -0.176 0.000 2.526 436 W HA -0.153 4.504 4.660 -0.006 0.000 0.294 436 W C 2.425 178.899 176.519 -0.075 0.000 1.181 436 W CA 1.648 58.919 57.345 -0.125 0.000 1.373 436 W CB 0.007 29.396 29.460 -0.119 0.000 1.112 436 W HN 0.220 nan 8.180 nan 0.000 0.545 437 T N -1.300 113.227 114.554 -0.046 0.000 3.009 437 T HA 0.051 4.397 4.350 -0.006 0.000 0.258 437 T C 1.120 175.769 174.700 -0.085 0.000 1.063 437 T CA 0.618 62.650 62.100 -0.114 0.000 1.139 437 T CB -0.270 68.619 68.868 0.036 0.000 0.890 437 T HN -0.047 nan 8.240 nan 0.000 0.471 438 K N 1.634 122.036 120.400 0.004 0.000 2.965 438 K HA 0.306 4.622 4.320 -0.006 0.000 0.216 438 K C 1.278 177.965 176.600 0.144 0.000 1.164 438 K CA -0.281 56.052 56.287 0.076 0.000 1.153 438 K CB 0.065 32.657 32.500 0.153 0.000 1.045 438 K HN 0.302 nan 8.250 nan 0.000 0.460 439 N N 1.556 120.258 118.700 0.003 0.000 2.244 439 N HA -0.149 4.588 4.740 -0.006 0.000 0.183 439 N C 0.558 176.131 175.510 0.106 0.000 1.016 439 N CA 1.143 54.201 53.050 0.014 0.000 0.866 439 N CB 0.346 38.744 38.487 -0.149 0.000 0.980 439 N HN 0.283 nan 8.380 nan 0.000 0.430 440 D N 0.949 121.372 120.400 0.040 0.000 2.264 440 D HA -0.108 4.528 4.640 -0.006 0.000 0.208 440 D C 0.778 177.103 176.300 0.042 0.000 0.966 440 D CA 0.725 54.744 54.000 0.032 0.000 0.864 440 D CB -0.109 40.685 40.800 -0.009 0.000 0.933 440 D HN 0.548 nan 8.370 nan 0.000 0.499 441 E N -0.382 119.834 120.200 0.028 0.000 2.516 441 E HA -0.051 4.296 4.350 -0.006 0.000 0.199 441 E C -0.279 176.132 176.600 -0.314 0.000 1.069 441 E CA 0.252 56.569 56.400 -0.139 0.000 0.876 441 E CB 0.048 29.613 29.700 -0.226 0.000 0.843 441 E HN 0.381 nan 8.360 nan 0.000 0.530 442 Y N 0.605 120.844 120.300 -0.101 0.000 2.376 442 Y HA 0.237 4.784 4.550 -0.006 0.000 0.340 442 Y C 0.341 176.287 175.900 0.077 0.000 0.965 442 Y CA -1.164 56.854 58.100 -0.137 0.000 1.078 442 Y CB 1.441 39.773 38.460 -0.215 0.000 1.193 442 Y HN -0.163 nan 8.280 nan 0.000 0.452 443 D N 0.823 121.462 120.400 0.399 0.000 2.440 443 D HA 0.138 4.774 4.640 -0.006 0.000 0.258 443 D C -0.425 176.095 176.300 0.366 0.000 1.092 443 D CA -0.524 53.668 54.000 0.321 0.000 1.016 443 D CB 0.878 41.823 40.800 0.242 0.000 1.141 443 D HN 0.494 nan 8.370 nan 0.000 0.552 444 N N 1.343 120.169 118.700 0.209 0.000 3.167 444 N HA 0.040 4.776 4.740 -0.006 0.000 0.318 444 N C -0.353 175.214 175.510 0.095 0.000 1.268 444 N CA 0.395 53.533 53.050 0.148 0.000 1.197 444 N CB 0.032 38.557 38.487 0.064 0.000 1.464 444 N HN 0.339 nan 8.380 nan 0.000 0.555 445 E N -1.212 119.061 120.200 0.120 0.000 2.423 445 E HA 0.458 4.804 4.350 -0.006 0.000 0.269 445 E C -0.696 175.841 176.600 -0.105 0.000 0.948 445 E CA -0.992 55.360 56.400 -0.080 0.000 0.802 445 E CB 1.784 31.318 29.700 -0.278 0.000 1.339 445 E HN -0.148 nan 8.360 nan 0.000 0.445 446 V N 2.293 122.133 119.914 -0.123 0.000 2.368 446 V HA 0.241 4.358 4.120 -0.006 0.000 0.266 446 V C -0.953 175.093 176.094 -0.079 0.000 1.045 446 V CA -0.221 62.101 62.300 0.037 0.000 0.899 446 V CB -0.690 31.278 31.823 0.241 0.000 1.006 446 V HN 0.491 nan 8.190 nan 0.000 0.470 447 Y N 3.877 124.297 120.300 0.199 0.000 2.596 447 Y HA 0.744 5.291 4.550 -0.006 0.000 0.326 447 Y C 0.662 176.665 175.900 0.172 0.000 1.167 447 Y CA -1.052 57.167 58.100 0.198 0.000 1.246 447 Y CB 1.372 39.997 38.460 0.275 0.000 1.347 447 Y HN 0.411 nan 8.280 nan 0.000 0.515 448 R N 0.658 121.362 120.500 0.340 0.000 2.673 448 R HA 0.489 4.826 4.340 -0.006 0.000 0.281 448 R C -1.469 174.957 176.300 0.210 0.000 0.991 448 R CA -0.990 55.247 56.100 0.227 0.000 0.896 448 R CB 2.007 32.418 30.300 0.185 0.000 1.201 448 R HN 0.530 nan 8.270 nan 0.000 0.457 449 L N 2.874 124.188 121.223 0.152 0.000 2.483 449 L HA 0.209 4.546 4.340 -0.006 0.000 0.275 449 L C -1.826 175.093 176.870 0.083 0.000 1.220 449 L CA -1.535 53.369 54.840 0.107 0.000 0.833 449 L CB 0.067 42.163 42.059 0.061 0.000 1.102 449 L HN 0.281 nan 8.230 nan 0.000 0.490 450 P HA 0.127 nan 4.420 nan 0.000 0.277 450 P C 0.068 177.385 177.300 0.028 0.000 1.240 450 P CA -0.666 62.474 63.100 0.065 0.000 0.798 450 P CB 0.827 32.589 31.700 0.104 0.000 0.979 451 K N 1.915 122.383 120.400 0.113 0.000 2.059 451 K HA -0.289 4.028 4.320 -0.006 0.000 0.212 451 K C 1.965 178.625 176.600 0.099 0.000 1.050 451 K CA 1.874 58.240 56.287 0.131 0.000 0.927 451 K CB -0.472 32.137 32.500 0.181 0.000 0.714 451 K HN 0.672 nan 8.250 nan 0.000 0.447 452 H N 0.303 119.415 119.070 0.070 0.000 2.422 452 H HA -0.150 4.402 4.556 -0.007 0.000 0.298 452 H C 1.974 177.342 175.328 0.067 0.000 1.098 452 H CA 1.556 57.634 56.048 0.051 0.000 1.315 452 H CB -0.430 29.345 29.762 0.021 0.000 1.382 452 H HN 0.285 nan 8.280 nan 0.000 0.523 453 L N 0.612 121.560 121.223 -0.458 0.000 2.093 453 L HA -0.136 4.201 4.340 -0.006 0.000 0.208 453 L C 2.336 179.170 176.870 -0.061 0.000 1.085 453 L CA 1.180 55.863 54.840 -0.262 0.000 0.755 453 L CB -0.301 41.592 42.059 -0.278 0.000 0.904 453 L HN 0.173 nan 8.230 nan 0.000 0.435 454 D N 0.273 120.658 120.400 -0.025 0.000 2.092 454 D HA -0.201 4.435 4.640 -0.006 0.000 0.193 454 D C 2.087 178.404 176.300 0.028 0.000 0.994 454 D CA 1.270 55.276 54.000 0.009 0.000 0.828 454 D CB -0.101 40.711 40.800 0.020 0.000 0.963 454 D HN 0.314 nan 8.370 nan 0.000 0.450 455 E N 0.470 120.717 120.200 0.077 0.000 2.118 455 E HA -0.203 4.143 4.350 -0.006 0.000 0.195 455 E C 1.986 178.648 176.600 0.104 0.000 0.992 455 E CA 0.855 57.331 56.400 0.128 0.000 0.804 455 E CB 0.009 29.840 29.700 0.218 0.000 0.741 455 E HN 0.208 nan 8.360 nan 0.000 0.458 456 K N 0.922 121.373 120.400 0.085 0.000 2.009 456 K HA -0.174 4.142 4.320 -0.006 0.000 0.210 456 K C 2.093 178.720 176.600 0.046 0.000 1.049 456 K CA 1.489 57.819 56.287 0.072 0.000 0.929 456 K CB -0.073 32.468 32.500 0.069 0.000 0.714 456 K HN -0.013 nan 8.250 nan 0.000 0.440 457 V N 1.535 121.472 119.914 0.038 0.000 2.287 457 V HA -0.268 3.849 4.120 -0.006 0.000 0.248 457 V C 2.557 178.702 176.094 0.086 0.000 1.053 457 V CA 2.002 64.333 62.300 0.052 0.000 1.027 457 V CB -0.884 30.962 31.823 0.039 0.000 0.646 457 V HN 0.532 nan 8.190 nan 0.000 0.447 458 A N 0.276 123.104 122.820 0.013 0.000 1.883 458 A HA -0.317 3.999 4.320 -0.006 0.000 0.217 458 A C 2.375 179.979 177.584 0.033 0.000 1.186 458 A CA 2.400 54.420 52.037 -0.029 0.000 0.624 458 A CB -0.635 18.337 19.000 -0.048 0.000 0.822 458 A HN 0.517 nan 8.150 nan 0.000 0.444 459 R N -0.153 120.373 120.500 0.044 0.000 2.105 459 R HA -0.110 4.226 4.340 -0.006 0.000 0.239 459 R C 1.856 178.159 176.300 0.006 0.000 1.135 459 R CA 1.819 57.944 56.100 0.040 0.000 0.967 459 R CB -0.518 29.818 30.300 0.060 0.000 0.861 459 R HN 0.586 nan 8.270 nan 0.000 0.442 460 I N -0.553 119.988 120.570 -0.049 0.000 2.226 460 I HA -0.279 3.887 4.170 -0.006 0.000 0.245 460 I C 1.791 177.777 176.117 -0.220 0.000 1.100 460 I CA 1.707 62.902 61.300 -0.175 0.000 1.374 460 I CB -0.338 37.473 38.000 -0.316 0.000 1.057 460 I HN 0.329 nan 8.210 nan 0.000 0.413 461 H N -0.587 118.448 119.070 -0.058 0.000 2.436 461 H HA -0.035 4.518 4.556 -0.006 0.000 0.294 461 H C 2.254 177.662 175.328 0.135 0.000 1.048 461 H CA 0.969 57.021 56.048 0.006 0.000 1.353 461 H CB 0.003 29.683 29.762 -0.138 0.000 1.414 461 H HN 0.040 nan 8.280 nan 0.000 0.536 462 V N 0.718 120.719 119.914 0.146 0.000 2.295 462 V HA -0.233 3.883 4.120 -0.006 0.000 0.246 462 V C 2.358 178.488 176.094 0.061 0.000 1.049 462 V CA 2.138 64.489 62.300 0.086 0.000 1.024 462 V CB -0.292 31.560 31.823 0.048 0.000 0.648 462 V HN 0.379 nan 8.190 nan 0.000 0.447 463 E N 0.706 120.937 120.200 0.051 0.000 2.106 463 E HA -0.150 4.196 4.350 -0.006 0.000 0.192 463 E C 2.090 178.724 176.600 0.057 0.000 0.984 463 E CA 1.459 57.888 56.400 0.047 0.000 0.806 463 E CB -0.465 29.258 29.700 0.039 0.000 0.750 463 E HN 0.504 nan 8.360 nan 0.000 0.458 464 A N 0.535 123.404 122.820 0.081 0.000 1.908 464 A HA -0.154 4.162 4.320 -0.006 0.000 0.218 464 A C 2.160 179.817 177.584 0.122 0.000 1.181 464 A CA 1.499 53.617 52.037 0.134 0.000 0.627 464 A CB -0.688 18.454 19.000 0.237 0.000 0.818 464 A HN 0.368 nan 8.150 nan 0.000 0.445 465 L N -1.365 119.920 121.223 0.103 0.000 2.552 465 L HA 0.142 4.478 4.340 -0.006 0.000 0.227 465 L C 1.599 178.436 176.870 -0.054 0.000 1.146 465 L CA 0.527 55.353 54.840 -0.024 0.000 0.858 465 L CB -0.375 41.641 42.059 -0.071 0.000 0.969 465 L HN 0.631 nan 8.230 nan 0.000 0.451 466 G N 0.221 109.001 108.800 -0.034 0.000 2.137 466 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.237 466 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.237 466 G C 0.453 175.178 174.900 -0.291 0.000 1.002 466 G CA -0.152 44.900 45.100 -0.081 0.000 0.702 466 G HN 0.499 nan 8.290 nan 0.000 0.515 467 G N -0.486 108.198 108.800 -0.194 0.000 2.390 467 G HA2 0.552 4.508 3.960 -0.006 0.000 0.270 467 G HA3 0.552 4.508 3.960 -0.006 0.000 0.270 467 G C -0.380 174.424 174.900 -0.160 0.000 1.211 467 G CA -0.472 44.484 45.100 -0.239 0.000 0.842 467 G HN 0.617 nan 8.290 nan 0.000 0.519 468 H N 1.885 120.960 119.070 0.008 0.000 2.661 468 H HA 0.289 4.841 4.556 -0.006 0.000 0.290 468 H C 0.175 175.504 175.328 0.001 0.000 1.082 468 H CA -0.861 55.191 56.048 0.006 0.000 1.234 468 H CB 1.245 31.009 29.762 0.004 0.000 1.387 468 H HN 0.222 nan 8.280 nan 0.000 0.476 469 L N 2.661 123.945 121.223 0.102 0.000 2.426 469 L HA 0.106 4.442 4.340 -0.006 0.000 0.271 469 L C 0.603 177.495 176.870 0.037 0.000 1.169 469 L CA -0.006 54.861 54.840 0.044 0.000 0.836 469 L CB 0.676 42.748 42.059 0.021 0.000 1.112 469 L HN 0.625 nan 8.230 nan 0.000 0.465 470 T N 3.082 117.641 114.554 0.008 0.000 2.869 470 T HA 0.134 4.480 4.350 -0.006 0.000 0.295 470 T C 0.063 174.761 174.700 -0.004 0.000 0.987 470 T CA -0.373 61.729 62.100 0.003 0.000 1.109 470 T CB 0.867 69.731 68.868 -0.006 0.000 0.932 470 T HN 0.399 nan 8.240 nan 0.000 0.518 471 K N 4.001 124.408 120.400 0.013 0.000 2.211 471 K HA 0.385 4.701 4.320 -0.006 0.000 0.275 471 K C -0.305 176.313 176.600 0.030 0.000 1.024 471 K CA -0.624 55.681 56.287 0.030 0.000 0.887 471 K CB 0.535 33.056 32.500 0.034 0.000 1.084 471 K HN 0.519 nan 8.250 nan 0.000 0.463 472 L N 3.456 124.711 121.223 0.053 0.000 2.461 472 L HA 0.090 4.427 4.340 -0.006 0.000 0.272 472 L C 0.985 177.885 176.870 0.050 0.000 1.197 472 L CA -0.116 54.759 54.840 0.058 0.000 0.836 472 L CB 0.971 43.094 42.059 0.108 0.000 1.105 472 L HN 0.849 nan 8.230 nan 0.000 0.477 473 T N -1.314 113.262 114.554 0.036 0.000 2.824 473 T HA 0.140 4.487 4.350 -0.006 0.000 0.277 473 T C 0.928 175.652 174.700 0.040 0.000 0.975 473 T CA -0.697 61.420 62.100 0.029 0.000 0.966 473 T CB 1.229 70.105 68.868 0.014 0.000 1.054 473 T HN 0.622 nan 8.240 nan 0.000 0.533 474 K N 0.003 120.423 120.400 0.034 0.000 2.057 474 K HA -0.156 4.160 4.320 -0.006 0.000 0.207 474 K C 2.231 178.858 176.600 0.047 0.000 1.049 474 K CA 1.602 57.911 56.287 0.037 0.000 0.931 474 K CB -0.134 32.383 32.500 0.028 0.000 0.714 474 K HN 0.807 nan 8.250 nan 0.000 0.440 475 E N 0.118 120.342 120.200 0.041 0.000 2.152 475 E HA -0.182 4.164 4.350 -0.006 0.000 0.192 475 E C 1.985 178.630 176.600 0.075 0.000 0.983 475 E CA 0.912 57.343 56.400 0.051 0.000 0.818 475 E CB 0.205 29.922 29.700 0.027 0.000 0.758 475 E HN 0.382 nan 8.360 nan 0.000 0.467 476 Q N -0.162 119.670 119.800 0.053 0.000 2.046 476 Q HA -0.113 4.223 4.340 -0.006 0.000 0.200 476 Q C 2.184 178.263 176.000 0.132 0.000 0.975 476 Q CA 1.290 57.135 55.803 0.069 0.000 0.836 476 Q CB -0.107 28.649 28.738 0.029 0.000 0.896 476 Q HN 0.250 nan 8.270 nan 0.000 0.428 477 A N 1.097 123.981 122.820 0.106 0.000 1.940 477 A HA -0.272 4.045 4.320 -0.006 0.000 0.219 477 A C 1.885 179.529 177.584 0.099 0.000 1.176 477 A CA 1.767 53.868 52.037 0.107 0.000 0.631 477 A CB -0.509 18.541 19.000 0.083 0.000 0.814 477 A HN 0.428 nan 8.150 nan 0.000 0.446 478 E N -1.818 118.440 120.200 0.098 0.000 2.106 478 E HA -0.212 4.134 4.350 -0.006 0.000 0.192 478 E C 1.784 178.447 176.600 0.105 0.000 0.984 478 E CA 1.164 57.613 56.400 0.082 0.000 0.806 478 E CB -0.312 29.433 29.700 0.076 0.000 0.750 478 E HN 0.699 nan 8.360 nan 0.000 0.458 479 Y N 0.694 121.005 120.300 0.017 0.000 2.181 479 Y HA -0.155 4.392 4.550 -0.004 0.000 0.288 479 Y C 1.657 177.567 175.900 0.017 0.000 1.146 479 Y CA 1.674 59.784 58.100 0.016 0.000 1.164 479 Y CB 0.098 38.568 38.460 0.016 0.000 0.982 479 Y HN 0.048 nan 8.280 nan 0.000 0.515 480 L N -0.971 120.335 121.223 0.138 0.000 2.529 480 L HA 0.237 4.573 4.340 -0.006 0.000 0.223 480 L C 1.519 178.395 176.870 0.010 0.000 1.113 480 L CA 0.514 55.387 54.840 0.055 0.000 0.861 480 L CB -0.504 41.629 42.059 0.123 0.000 1.012 480 L HN 0.373 nan 8.230 nan 0.000 0.461 481 G N 1.590 110.398 108.800 0.015 0.000 2.272 481 G HA2 -0.207 3.750 3.960 -0.006 0.000 0.280 481 G HA3 -0.207 3.750 3.960 -0.006 0.000 0.280 481 G C -0.014 174.889 174.900 0.004 0.000 1.067 481 G CA 0.365 45.466 45.100 0.001 0.000 0.902 481 G HN 0.318 nan 8.290 nan 0.000 0.500 482 V N -3.854 116.071 119.914 0.018 0.000 3.040 482 V HA 0.861 4.978 4.120 -0.006 0.000 0.312 482 V C -0.336 175.751 176.094 -0.011 0.000 1.115 482 V CA -1.579 60.716 62.300 -0.007 0.000 0.998 482 V CB 2.220 34.053 31.823 0.015 0.000 1.042 482 V HN 0.023 nan 8.190 nan 0.000 0.433 483 D N 1.434 121.793 120.400 -0.068 0.000 2.302 483 D HA 0.392 5.028 4.640 -0.006 0.000 0.248 483 D C 1.296 177.576 176.300 -0.034 0.000 1.094 483 D CA -0.202 53.765 54.000 -0.056 0.000 0.897 483 D CB 1.935 42.685 40.800 -0.083 0.000 1.200 483 D HN 0.409 nan 8.370 nan 0.000 0.429 484 V N 1.920 121.854 119.914 0.034 0.000 2.527 484 V HA -0.234 3.882 4.120 -0.006 0.000 0.255 484 V C 1.944 178.122 176.094 0.141 0.000 1.081 484 V CA 1.924 64.287 62.300 0.107 0.000 1.092 484 V CB -0.609 31.262 31.823 0.079 0.000 0.673 484 V HN 0.655 nan 8.190 nan 0.000 0.470 485 E N 0.403 120.614 120.200 0.019 0.000 2.476 485 E HA 0.323 4.669 4.350 -0.006 0.000 0.196 485 E C 0.893 177.376 176.600 -0.195 0.000 1.029 485 E CA 0.696 57.104 56.400 0.014 0.000 0.896 485 E CB 0.206 29.914 29.700 0.013 0.000 1.012 485 E HN 0.591 nan 8.360 nan 0.000 0.475 486 G N 2.580 111.031 108.800 -0.582 0.000 2.795 486 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.664 486 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.664 486 G C -2.640 172.037 174.900 -0.370 0.000 1.381 486 G CA -0.478 44.060 45.100 -0.937 0.000 0.853 486 G HN 0.191 nan 8.290 nan 0.000 0.545 487 P HA 0.297 nan 4.420 nan 0.000 0.269 487 P C -0.189 176.889 177.300 -0.371 0.000 1.209 487 P CA 0.154 63.107 63.100 -0.244 0.000 0.776 487 P CB 0.191 31.882 31.700 -0.015 0.000 0.876 488 Y N -0.164 120.161 120.300 0.041 0.000 2.462 488 Y HA 0.196 4.742 4.550 -0.007 0.000 0.261 488 Y C 1.004 176.842 175.900 -0.102 0.000 1.146 488 Y CA 0.348 58.441 58.100 -0.013 0.000 1.283 488 Y CB 0.309 38.768 38.460 -0.002 0.000 1.090 488 Y HN 0.086 nan 8.280 nan 0.000 0.526 489 K N 0.349 120.752 120.400 0.004 0.000 2.477 489 K HA 0.440 4.756 4.320 -0.006 0.000 0.255 489 K C -2.941 173.614 176.600 -0.074 0.000 0.952 489 K CA -2.104 54.073 56.287 -0.182 0.000 0.826 489 K CB 1.520 33.779 32.500 -0.401 0.000 1.331 489 K HN -0.193 nan 8.250 nan 0.000 0.437 490 P HA 0.166 nan 4.420 nan 0.000 0.275 490 P C 0.157 177.458 177.300 0.002 0.000 1.266 490 P CA -0.187 62.900 63.100 -0.022 0.000 0.793 490 P CB 0.671 32.369 31.700 -0.004 0.000 1.074 491 D N -1.695 118.789 120.400 0.139 0.000 2.234 491 D HA -0.158 4.478 4.640 -0.006 0.000 0.205 491 D C 1.462 177.880 176.300 0.196 0.000 0.962 491 D CA 0.878 54.985 54.000 0.179 0.000 0.855 491 D CB -0.252 40.662 40.800 0.190 0.000 0.951 491 D HN 0.593 nan 8.370 nan 0.000 0.500 492 H N -2.779 116.361 119.070 0.117 0.000 2.539 492 H HA 0.102 4.656 4.556 -0.002 0.000 0.267 492 H C -0.031 175.356 175.328 0.098 0.000 0.982 492 H CA -0.504 55.601 56.048 0.094 0.000 1.146 492 H CB -0.740 29.059 29.762 0.062 0.000 1.382 492 H HN 0.132 nan 8.280 nan 0.000 0.577 493 Y N 2.587 122.653 120.300 -0.389 0.000 2.717 493 Y HA -0.040 4.506 4.550 -0.007 0.000 0.330 493 Y C 0.974 176.762 175.900 -0.187 0.000 1.217 493 Y CA 0.029 57.888 58.100 -0.402 0.000 1.506 493 Y CB 0.529 38.655 38.460 -0.557 0.000 1.268 493 Y HN 0.185 nan 8.280 nan 0.000 0.561 494 R N 3.802 123.901 120.500 -0.668 0.000 2.334 494 R HA 0.076 4.412 4.340 -0.006 0.000 0.212 494 R C -0.653 175.540 176.300 -0.179 0.000 0.897 494 R CA -0.101 55.829 56.100 -0.283 0.000 1.056 494 R CB 0.022 30.191 30.300 -0.218 0.000 1.046 494 R HN 0.793 nan 8.270 nan 0.000 0.513 495 Y N 0.000 119.924 120.300 -0.626 0.000 2.660 495 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 495 Y CA 0.000 57.981 58.100 -0.199 0.000 1.940 495 Y CB 0.000 38.503 38.460 0.071 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758