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 1uyq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIFQFPQDFM WGTATAAYQI EGAYQEDGRG LSIWDTFAHT PGKVFNGDNG DATA SEQUENCE NVACDSYHRY EEDIRLMKEL GIRTYRFSVS WPRIFPNGDG EVNQEGLDYY DATA SEQUENCE HRVVDLLNDN GIEPFCTLYH WDLPQALQDA GGWGNRRTIQ AFVQFAETMF DATA SEQUENCE REFHGKIQHW LTFNEPWCIA FLSNMLGVHA PGLTNLQTAI DVGHHLLVAH DATA SEQUENCE GLSVRRFREL GTSGQIGIAP NVSWAVPYST SEEDKAACAR TISLHSDWFL DATA SEQUENCE QPIYQGSYPQ FLVDWFAEQG ATVPIQDGDM DIIGEPIDMI GINYYSMSVN DATA SEQUENCE RFNPEAGFLQ SEEINMGLPV TDIGWPVESR GLYEVLHYLQ KYGNIDIYIT DATA SEQUENCE ENGACINDEV VNGKVQDDRR ISYMQQHLVQ VHRAIHDGLH VKGYMAWSLL DATA SEQUENCE DNFEWAEGYN MRFGMIHVDF RTQVRTPKQS YYWYRNVVGN NWLETRR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.493 174.700 -0.345 0.000 1.109 2 T CA 0.000 61.952 62.100 -0.246 0.000 1.349 2 T CB 0.000 68.636 68.868 -0.387 0.000 0.612 3 I N 2.598 122.891 120.570 -0.462 0.000 2.331 3 I HA 0.470 4.639 4.170 -0.001 0.000 0.292 3 I C -0.755 174.979 176.117 -0.638 0.000 0.998 3 I CA -0.760 60.355 61.300 -0.309 0.000 1.267 3 I CB 0.450 38.326 38.000 -0.208 0.000 1.386 3 I HN 0.611 nan 8.210 nan 0.000 0.476 4 F N 4.485 124.379 119.950 -0.093 0.000 2.366 4 F HA 0.345 4.871 4.527 -0.001 0.000 0.366 4 F C 0.489 176.250 175.800 -0.064 0.000 1.096 4 F CA -0.908 56.834 58.000 -0.429 0.000 1.060 4 F CB 1.165 39.856 39.000 -0.515 0.000 1.282 4 F HN 0.392 nan 8.300 nan 0.000 0.450 5 Q N 3.281 123.127 119.800 0.078 0.000 2.296 5 Q HA 0.455 4.794 4.340 -0.001 0.000 0.257 5 Q C -1.361 174.781 176.000 0.236 0.000 0.942 5 Q CA -0.089 55.874 55.803 0.266 0.000 0.939 5 Q CB 0.597 29.387 28.738 0.086 0.000 1.198 5 Q HN 0.437 nan 8.270 nan 0.000 0.429 6 F N 4.634 124.766 119.950 0.302 0.000 2.380 6 F HA 0.487 5.013 4.527 -0.001 0.000 0.321 6 F C -1.615 174.262 175.800 0.129 0.000 1.103 6 F CA -2.251 55.829 58.000 0.134 0.000 1.067 6 F CB 0.496 39.504 39.000 0.013 0.000 1.265 6 F HN 0.572 nan 8.300 nan 0.000 0.517 7 P HA -0.022 nan 4.420 nan 0.000 0.267 7 P C 0.206 177.669 177.300 0.272 0.000 1.200 7 P CA 0.064 63.292 63.100 0.214 0.000 0.772 7 P CB 0.616 32.435 31.700 0.200 0.000 0.855 8 Q N 2.094 122.016 119.800 0.204 0.000 2.133 8 Q HA -0.225 4.114 4.340 -0.001 0.000 0.208 8 Q C 0.540 176.662 176.000 0.204 0.000 0.991 8 Q CA 2.032 57.951 55.803 0.194 0.000 0.867 8 Q CB -0.515 28.305 28.738 0.138 0.000 0.911 8 Q HN 0.399 nan 8.270 nan 0.000 0.417 9 D N -0.580 119.930 120.400 0.184 0.000 2.525 9 D HA 0.051 4.690 4.640 -0.001 0.000 0.229 9 D C -0.759 175.630 176.300 0.148 0.000 1.202 9 D CA -0.236 53.857 54.000 0.156 0.000 0.828 9 D CB -0.361 40.506 40.800 0.112 0.000 1.008 9 D HN 0.151 nan 8.370 nan 0.000 0.493 10 F N 1.876 121.842 119.950 0.028 0.000 2.572 10 F HA 0.083 4.609 4.527 -0.001 0.000 0.370 10 F C 0.482 176.164 175.800 -0.197 0.000 1.103 10 F CA -0.135 57.795 58.000 -0.117 0.000 1.286 10 F CB 0.641 39.539 39.000 -0.170 0.000 1.105 10 F HN -0.155 nan 8.300 nan 0.000 0.583 11 M N 7.571 126.691 119.600 -0.799 0.000 2.063 11 M HA 0.235 4.714 4.480 -0.001 0.000 0.348 11 M C -1.703 174.259 176.300 -0.564 0.000 1.180 11 M CA -0.299 54.730 55.300 -0.452 0.000 1.059 11 M CB 0.376 32.864 32.600 -0.188 0.000 1.544 11 M HN 0.647 nan 8.290 nan 0.000 0.447 12 W N 3.983 125.247 121.300 -0.061 0.000 2.365 12 W HA 0.696 5.356 4.660 -0.001 0.000 0.316 12 W C 0.425 176.992 176.519 0.079 0.000 1.164 12 W CA -0.067 57.304 57.345 0.044 0.000 1.204 12 W CB 1.585 31.026 29.460 -0.032 0.000 1.213 12 W HN 0.791 nan 8.180 nan 0.000 0.539 13 G N 0.574 109.636 108.800 0.437 0.000 2.682 13 G HA2 0.691 4.651 3.960 -0.001 0.000 0.303 13 G HA3 0.691 4.651 3.960 -0.001 0.000 0.303 13 G C -1.433 173.682 174.900 0.359 0.000 1.341 13 G CA -0.725 44.565 45.100 0.316 0.000 0.784 13 G HN 0.238 nan 8.290 nan 0.000 0.497 14 T N -0.758 113.960 114.554 0.273 0.000 2.883 14 T HA 0.815 5.164 4.350 -0.001 0.000 0.296 14 T C -0.643 174.144 174.700 0.144 0.000 1.117 14 T CA 0.188 62.417 62.100 0.215 0.000 1.006 14 T CB 1.826 70.844 68.868 0.249 0.000 1.191 14 T HN 1.537 nan 8.240 nan 0.000 0.508 15 A N 1.207 124.041 122.820 0.023 0.000 2.498 15 A HA 0.970 5.289 4.320 -0.001 0.000 0.298 15 A C -0.209 177.195 177.584 -0.300 0.000 1.075 15 A CA -0.687 51.321 52.037 -0.047 0.000 0.714 15 A CB 1.665 20.760 19.000 0.158 0.000 1.299 15 A HN 1.056 nan 8.150 nan 0.000 0.407 16 T N -2.109 112.348 114.554 -0.161 0.000 2.681 16 T HA 0.903 5.253 4.350 -0.001 0.000 0.296 16 T C -0.516 174.238 174.700 0.090 0.000 1.157 16 T CA -0.167 61.821 62.100 -0.188 0.000 1.025 16 T CB 1.387 70.252 68.868 -0.006 0.000 1.441 16 T HN 2.316 nan 8.240 nan 0.000 0.504 17 A N -0.381 122.463 122.820 0.041 0.000 2.486 17 A HA 0.894 5.214 4.320 -0.001 0.000 0.300 17 A C 1.170 178.748 177.584 -0.011 0.000 1.048 17 A CA -0.342 51.592 52.037 -0.171 0.000 0.696 17 A CB 1.108 19.668 19.000 -0.734 0.000 1.278 17 A HN 1.642 nan 8.150 nan 0.000 0.405 18 A N 0.987 123.869 122.820 0.103 0.000 1.859 18 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 18 A C 1.832 179.514 177.584 0.163 0.000 1.209 18 A CA 2.487 54.663 52.037 0.232 0.000 0.639 18 A CB -1.225 17.979 19.000 0.340 0.000 0.835 18 A HN 1.545 nan 8.150 nan 0.000 0.450 19 Y N 0.884 121.206 120.300 0.037 0.000 2.403 19 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 19 Y C 2.442 178.230 175.900 -0.186 0.000 1.143 19 Y CA 2.015 60.095 58.100 -0.034 0.000 1.257 19 Y CB -0.233 38.252 38.460 0.042 0.000 0.984 19 Y HN 0.513 nan 8.280 nan 0.000 0.550 20 Q N -0.668 118.961 119.800 -0.284 0.000 2.389 20 Q HA 0.030 4.369 4.340 -0.001 0.000 0.204 20 Q C 1.759 177.682 176.000 -0.128 0.000 0.944 20 Q CA 1.514 57.118 55.803 -0.331 0.000 0.908 20 Q CB 0.214 28.721 28.738 -0.385 0.000 1.002 20 Q HN 0.752 nan 8.270 nan 0.000 0.493 21 I N -4.436 116.100 120.570 -0.056 0.000 4.530 21 I HA 0.149 4.318 4.170 -0.001 0.000 0.318 21 I C 1.547 177.700 176.117 0.061 0.000 1.257 21 I CA -0.108 61.218 61.300 0.043 0.000 1.301 21 I CB 0.137 38.191 38.000 0.090 0.000 1.297 21 I HN -0.150 nan 8.210 nan 0.000 0.451 22 E N 2.626 122.861 120.200 0.058 0.000 2.023 22 E HA 0.075 4.424 4.350 -0.001 0.000 0.196 22 E C 1.536 178.150 176.600 0.024 0.000 1.003 22 E CA 1.439 57.885 56.400 0.077 0.000 0.809 22 E CB -0.407 29.352 29.700 0.099 0.000 0.755 22 E HN 0.686 nan 8.360 nan 0.000 0.449 23 G N 0.410 109.179 108.800 -0.051 0.000 2.553 23 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.242 23 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.242 23 G C 0.293 175.171 174.900 -0.037 0.000 1.277 23 G CA 0.214 45.297 45.100 -0.029 0.000 0.910 23 G HN 1.056 nan 8.290 nan 0.000 0.576 24 A N -2.028 120.798 122.820 0.010 0.000 2.462 24 A HA -0.024 4.295 4.320 -0.001 0.000 0.294 24 A C 1.157 178.650 177.584 -0.152 0.000 1.461 24 A CA 2.268 54.236 52.037 -0.116 0.000 0.765 24 A CB -1.946 16.763 19.000 -0.485 0.000 1.071 24 A HN 2.565 nan 8.150 nan 0.000 0.401 25 Y N -1.622 118.613 120.300 -0.109 0.000 2.483 25 Y HA 0.052 4.601 4.550 -0.001 0.000 0.291 25 Y C 1.550 177.432 175.900 -0.030 0.000 1.143 25 Y CA 1.930 60.009 58.100 -0.036 0.000 1.289 25 Y CB -0.161 38.342 38.460 0.072 0.000 0.983 25 Y HN 0.578 nan 8.280 nan 0.000 0.556 26 Q N 0.320 119.738 119.800 -0.637 0.000 2.189 26 Q HA 0.140 4.480 4.340 -0.001 0.000 0.223 26 Q C -0.217 175.602 176.000 -0.303 0.000 0.828 26 Q CA -0.161 55.313 55.803 -0.547 0.000 0.967 26 Q CB 0.791 29.115 28.738 -0.690 0.000 1.139 26 Q HN 0.529 nan 8.270 nan 0.000 0.497 27 E N 1.391 121.414 120.200 -0.294 0.000 2.366 27 E HA -0.024 4.326 4.350 -0.001 0.000 0.266 27 E C -0.575 175.891 176.600 -0.223 0.000 1.051 27 E CA -0.171 56.084 56.400 -0.242 0.000 0.884 27 E CB 0.501 30.027 29.700 -0.290 0.000 1.006 27 E HN 0.072 nan 8.360 nan 0.000 0.417 28 D N 2.728 123.070 120.400 -0.096 0.000 2.701 28 D HA -0.215 4.424 4.640 -0.001 0.000 0.235 28 D C 0.621 176.905 176.300 -0.026 0.000 1.155 28 D CA 1.382 55.367 54.000 -0.024 0.000 0.649 28 D CB -1.514 39.313 40.800 0.046 0.000 1.050 28 D HN 0.875 nan 8.370 nan 0.000 0.425 29 G N 0.046 108.819 108.800 -0.044 0.000 2.168 29 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.263 29 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.263 29 G C 0.427 175.311 174.900 -0.028 0.000 0.977 29 G CA 0.553 45.638 45.100 -0.026 0.000 0.659 29 G HN 0.696 nan 8.290 nan 0.000 0.533 30 R N 0.816 121.279 120.500 -0.062 0.000 2.538 30 R HA 0.413 4.752 4.340 -0.001 0.000 0.282 30 R C 1.162 177.449 176.300 -0.022 0.000 1.009 30 R CA 0.650 56.729 56.100 -0.035 0.000 1.063 30 R CB -0.058 30.195 30.300 -0.078 0.000 0.945 30 R HN 0.366 nan 8.270 nan 0.000 0.414 31 G N 3.524 112.332 108.800 0.013 0.000 2.547 31 G HA2 0.363 4.322 3.960 -0.001 0.000 0.291 31 G HA3 0.363 4.322 3.960 -0.001 0.000 0.291 31 G C -0.422 174.497 174.900 0.031 0.000 1.211 31 G CA -0.918 44.187 45.100 0.009 0.000 0.950 31 G HN 0.513 nan 8.290 nan 0.000 0.504 32 L N 0.617 121.860 121.223 0.033 0.000 2.395 32 L HA 0.421 4.760 4.340 -0.001 0.000 0.269 32 L C 0.985 177.866 176.870 0.019 0.000 1.133 32 L CA -0.494 54.388 54.840 0.070 0.000 0.812 32 L CB 1.446 43.556 42.059 0.086 0.000 1.125 32 L HN 0.645 nan 8.230 nan 0.000 0.452 33 S N 1.872 117.588 115.700 0.026 0.000 2.704 33 S HA 0.416 4.886 4.470 -0.001 0.000 0.305 33 S C 1.062 175.646 174.600 -0.026 0.000 1.107 33 S CA -0.897 57.298 58.200 -0.008 0.000 0.993 33 S CB 1.381 64.600 63.200 0.031 0.000 1.110 33 S HN 0.638 nan 8.310 nan 0.000 0.534 34 I N -2.573 117.978 120.570 -0.033 0.000 2.530 34 I HA -0.015 4.155 4.170 -0.001 0.000 0.257 34 I C 1.589 177.616 176.117 -0.150 0.000 1.179 34 I CA 1.108 62.352 61.300 -0.093 0.000 1.440 34 I CB -0.390 37.534 38.000 -0.127 0.000 1.087 34 I HN 0.646 nan 8.210 nan 0.000 0.440 35 W N 2.138 123.351 121.300 -0.145 0.000 2.518 35 W HA -0.022 4.637 4.660 -0.001 0.000 0.273 35 W C 1.944 178.283 176.519 -0.301 0.000 1.247 35 W CA 1.113 58.344 57.345 -0.191 0.000 1.288 35 W CB -0.087 29.148 29.460 -0.375 0.000 1.107 35 W HN 0.171 nan 8.180 nan 0.000 0.586 36 D N -1.007 119.290 120.400 -0.172 0.000 2.097 36 D HA -0.175 4.464 4.640 -0.001 0.000 0.197 36 D C 2.118 178.220 176.300 -0.329 0.000 0.984 36 D CA 2.177 56.021 54.000 -0.260 0.000 0.826 36 D CB -0.567 40.216 40.800 -0.029 0.000 0.973 36 D HN -0.078 nan 8.370 nan 0.000 0.460 37 T N 0.132 114.637 114.554 -0.081 0.000 2.684 37 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 37 T C 1.629 176.350 174.700 0.035 0.000 1.036 37 T CA 0.754 62.860 62.100 0.010 0.000 1.148 37 T CB -0.505 68.374 68.868 0.019 0.000 0.863 37 T HN 0.087 nan 8.240 nan 0.000 0.436 38 F N 2.100 121.946 119.950 -0.174 0.000 2.102 38 F HA -0.005 4.521 4.527 -0.001 0.000 0.298 38 F C 2.503 178.286 175.800 -0.029 0.000 1.105 38 F CA 0.974 58.858 58.000 -0.193 0.000 1.239 38 F CB -0.731 37.959 39.000 -0.517 0.000 0.991 38 F HN 0.143 nan 8.300 nan 0.000 0.474 39 A N -1.200 121.712 122.820 0.154 0.000 1.969 39 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 39 A C 1.603 179.261 177.584 0.123 0.000 1.169 39 A CA 1.556 53.715 52.037 0.202 0.000 0.635 39 A CB -1.035 18.159 19.000 0.323 0.000 0.810 39 A HN 0.541 nan 8.150 nan 0.000 0.445 40 H N 0.076 119.177 119.070 0.052 0.000 2.543 40 H HA 0.134 4.689 4.556 -0.001 0.000 0.269 40 H C -0.287 175.027 175.328 -0.024 0.000 1.005 40 H CA 0.542 56.596 56.048 0.011 0.000 1.146 40 H CB -0.472 29.304 29.762 0.024 0.000 1.353 40 H HN 0.255 nan 8.280 nan 0.000 0.595 41 T N 3.105 117.675 114.554 0.027 0.000 2.749 41 T HA 0.268 4.617 4.350 -0.001 0.000 0.287 41 T C -2.417 172.232 174.700 -0.085 0.000 0.970 41 T CA -1.552 60.516 62.100 -0.053 0.000 0.980 41 T CB 1.879 70.664 68.868 -0.139 0.000 0.924 41 T HN -0.021 nan 8.240 nan 0.000 0.456 42 P HA 0.227 nan 4.420 nan 0.000 0.262 42 P C 1.095 178.353 177.300 -0.070 0.000 1.182 42 P CA 0.881 63.952 63.100 -0.047 0.000 0.761 42 P CB 0.295 31.977 31.700 -0.031 0.000 0.795 43 G N 2.532 111.298 108.800 -0.058 0.000 2.199 43 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 43 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 43 G C 1.197 176.050 174.900 -0.078 0.000 0.982 43 G CA 0.042 45.114 45.100 -0.047 0.000 0.632 43 G HN 0.454 nan 8.290 nan 0.000 0.529 44 K N -0.386 119.898 120.400 -0.193 0.000 2.166 44 K HA 0.379 4.698 4.320 -0.001 0.000 0.201 44 K C 1.021 177.568 176.600 -0.088 0.000 1.052 44 K CA 0.963 57.018 56.287 -0.386 0.000 0.969 44 K CB 0.283 32.090 32.500 -1.156 0.000 0.761 44 K HN 0.438 nan 8.250 nan 0.000 0.459 45 V N 2.044 121.979 119.914 0.036 0.000 2.604 45 V HA 0.228 4.347 4.120 -0.001 0.000 0.305 45 V C -0.403 175.813 176.094 0.204 0.000 1.043 45 V CA -1.272 61.164 62.300 0.227 0.000 0.888 45 V CB 1.589 33.633 31.823 0.370 0.000 0.995 45 V HN 0.092 nan 8.190 nan 0.000 0.429 46 F N 4.916 124.927 119.950 0.101 0.000 2.623 46 F HA 0.017 4.543 4.527 -0.001 0.000 0.386 46 F C 1.539 177.388 175.800 0.083 0.000 1.068 46 F CA 1.571 59.617 58.000 0.076 0.000 1.265 46 F CB -0.332 38.703 39.000 0.058 0.000 1.026 46 F HN 0.895 nan 8.300 nan 0.000 0.568 47 N N 3.126 121.372 118.700 -0.755 0.000 2.815 47 N HA -0.243 4.496 4.740 -0.001 0.000 0.247 47 N C 0.955 176.365 175.510 -0.166 0.000 1.030 47 N CA 0.798 53.522 53.050 -0.544 0.000 0.881 47 N CB -1.281 36.885 38.487 -0.534 0.000 1.134 47 N HN 1.489 nan 8.380 nan 0.000 0.582 48 G N -0.107 108.658 108.800 -0.058 0.000 2.143 48 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 48 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 48 G C -0.269 174.699 174.900 0.113 0.000 0.991 48 G CA 0.532 45.649 45.100 0.028 0.000 0.689 48 G HN 0.622 nan 8.290 nan 0.000 0.522 49 D N 0.714 121.220 120.400 0.177 0.000 2.400 49 D HA 0.465 5.104 4.640 -0.001 0.000 0.238 49 D C 0.895 177.420 176.300 0.376 0.000 1.157 49 D CA 0.964 55.147 54.000 0.304 0.000 0.889 49 D CB 0.724 41.747 40.800 0.372 0.000 1.199 49 D HN 0.764 nan 8.370 nan 0.000 0.436 50 N N -2.504 116.310 118.700 0.190 0.000 2.972 50 N HA 0.435 5.174 4.740 -0.001 0.000 0.262 50 N C 0.361 175.425 175.510 -0.742 0.000 1.478 50 N CA -1.015 51.917 53.050 -0.196 0.000 0.841 50 N CB 0.589 39.091 38.487 0.024 0.000 1.512 50 N HN 0.179 nan 8.380 nan 0.000 0.548 51 G N -1.104 107.120 108.800 -0.960 0.000 3.181 51 G HA2 0.020 3.979 3.960 -0.001 0.000 0.219 51 G HA3 0.020 3.979 3.960 -0.001 0.000 0.219 51 G C -0.460 174.068 174.900 -0.620 0.000 1.182 51 G CA -0.264 44.070 45.100 -1.277 0.000 0.791 51 G HN 0.534 nan 8.290 nan 0.000 0.537 52 N N 0.597 119.052 118.700 -0.409 0.000 2.497 52 N HA 0.280 5.019 4.740 -0.001 0.000 0.268 52 N C 1.339 176.772 175.510 -0.128 0.000 1.171 52 N CA 0.102 52.970 53.050 -0.303 0.000 0.948 52 N CB 1.903 40.157 38.487 -0.389 0.000 1.069 52 N HN -0.041 nan 8.380 nan 0.000 0.460 53 V N 0.086 119.991 119.914 -0.014 0.000 0.550 53 V HA -0.439 3.680 4.120 -0.001 0.000 0.092 53 V C 1.486 177.567 176.094 -0.022 0.000 2.065 53 V CA 2.763 65.065 62.300 0.004 0.000 3.496 53 V CB -1.969 29.847 31.823 -0.012 0.000 0.788 53 V HN 1.048 nan 8.190 nan 0.000 0.820 54 A N -1.665 121.109 122.820 -0.078 0.000 5.251 54 A HA -0.461 3.859 4.320 -0.001 0.000 0.334 54 A C 1.294 178.943 177.584 0.107 0.000 1.764 54 A CA 3.311 55.352 52.037 0.005 0.000 0.708 54 A CB -1.866 17.113 19.000 -0.035 0.000 1.420 54 A HN 1.832 nan 8.150 nan 0.000 0.394 55 C N -0.087 119.317 119.300 0.173 0.000 2.754 55 C HA 0.460 4.919 4.460 -0.001 0.000 0.276 55 C C 0.991 176.058 174.990 0.130 0.000 1.264 55 C CA 0.917 60.052 59.018 0.195 0.000 1.700 55 C CB -1.112 26.732 27.740 0.173 0.000 1.885 55 C HN 1.040 nan 8.230 nan 0.000 0.607 56 D N 0.745 121.219 120.400 0.123 0.000 2.737 56 D HA -0.174 4.465 4.640 -0.001 0.000 0.233 56 D C 1.082 177.490 176.300 0.180 0.000 1.155 56 D CA 0.920 55.019 54.000 0.165 0.000 0.667 56 D CB -1.062 39.846 40.800 0.180 0.000 1.060 56 D HN 0.415 nan 8.370 nan 0.000 0.427 57 S N -1.107 114.689 115.700 0.159 0.000 2.555 57 S HA -0.103 4.366 4.470 -0.001 0.000 0.230 57 S C 1.243 175.995 174.600 0.253 0.000 0.978 57 S CA 0.427 58.746 58.200 0.199 0.000 0.934 57 S CB -0.211 63.109 63.200 0.199 0.000 0.766 57 S HN 0.597 nan 8.310 nan 0.000 0.533 58 Y N 1.541 121.810 120.300 -0.051 0.000 2.352 58 Y HA -0.121 4.428 4.550 -0.001 0.000 0.292 58 Y C 1.792 177.599 175.900 -0.155 0.000 1.136 58 Y CA 1.581 59.448 58.100 -0.389 0.000 1.227 58 Y CB -0.100 37.938 38.460 -0.704 0.000 0.991 58 Y HN 0.426 nan 8.280 nan 0.000 0.545 59 H N -2.057 117.150 119.070 0.229 0.000 2.681 59 H HA 0.311 4.867 4.556 -0.001 0.000 0.268 59 H C 1.176 176.539 175.328 0.059 0.000 0.967 59 H CA 0.223 56.370 56.048 0.164 0.000 1.233 59 H CB 0.338 30.174 29.762 0.123 0.000 1.445 59 H HN 0.025 nan 8.280 nan 0.000 0.494 60 R N 1.235 121.841 120.500 0.176 0.000 2.515 60 R HA 0.052 4.391 4.340 -0.001 0.000 0.294 60 R C 0.495 176.769 176.300 -0.043 0.000 1.021 60 R CA -0.103 56.005 56.100 0.013 0.000 1.081 60 R CB -0.087 30.238 30.300 0.041 0.000 1.263 60 R HN 0.492 nan 8.270 nan 0.000 0.557 61 Y N -0.141 120.166 120.300 0.013 0.000 2.274 61 Y HA -0.045 4.505 4.550 -0.001 0.000 0.290 61 Y C 1.348 177.204 175.900 -0.075 0.000 1.145 61 Y CA 0.747 58.826 58.100 -0.035 0.000 1.203 61 Y CB -0.384 38.044 38.460 -0.052 0.000 0.984 61 Y HN 0.006 nan 8.280 nan 0.000 0.533 62 E N 0.766 120.568 120.200 -0.662 0.000 2.077 62 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 62 E C 2.082 178.563 176.600 -0.199 0.000 0.989 62 E CA 1.363 57.526 56.400 -0.395 0.000 0.800 62 E CB -0.175 29.253 29.700 -0.453 0.000 0.746 62 E HN 0.772 nan 8.360 nan 0.000 0.452 63 E N 1.080 121.173 120.200 -0.178 0.000 2.072 63 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 63 E C 1.407 177.953 176.600 -0.089 0.000 0.985 63 E CA 1.320 57.654 56.400 -0.111 0.000 0.801 63 E CB 0.118 29.762 29.700 -0.093 0.000 0.750 63 E HN 0.109 nan 8.360 nan 0.000 0.452 64 D N 0.802 121.151 120.400 -0.085 0.000 2.123 64 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 64 D C 2.080 178.303 176.300 -0.130 0.000 0.992 64 D CA 1.128 55.075 54.000 -0.088 0.000 0.833 64 D CB -0.238 40.517 40.800 -0.074 0.000 0.954 64 D HN 0.350 nan 8.370 nan 0.000 0.455 65 I N 0.550 121.037 120.570 -0.139 0.000 2.315 65 I HA -0.207 3.962 4.170 -0.001 0.000 0.248 65 I C 2.604 178.669 176.117 -0.087 0.000 1.117 65 I CA 0.704 61.913 61.300 -0.151 0.000 1.404 65 I CB -0.171 37.763 38.000 -0.111 0.000 1.071 65 I HN -0.058 nan 8.210 nan 0.000 0.419 66 R N 1.569 122.028 120.500 -0.067 0.000 2.096 66 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 66 R C 2.233 178.529 176.300 -0.006 0.000 1.127 66 R CA 1.396 57.474 56.100 -0.037 0.000 0.968 66 R CB -0.201 30.074 30.300 -0.042 0.000 0.861 66 R HN 0.323 nan 8.270 nan 0.000 0.440 67 L N 0.948 122.167 121.223 -0.007 0.000 2.093 67 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 67 L C 2.744 179.694 176.870 0.134 0.000 1.085 67 L CA 1.466 56.343 54.840 0.062 0.000 0.755 67 L CB -0.363 41.703 42.059 0.011 0.000 0.904 67 L HN 0.393 nan 8.230 nan 0.000 0.435 68 M N -0.993 118.626 119.600 0.032 0.000 2.319 68 M HA -0.093 4.387 4.480 -0.001 0.000 0.265 68 M C 2.118 178.417 176.300 -0.002 0.000 1.068 68 M CA 1.445 56.753 55.300 0.014 0.000 1.118 68 M CB -0.385 32.169 32.600 -0.076 0.000 1.395 68 M HN -0.080 nan 8.290 nan 0.000 0.435 69 K N 2.436 122.832 120.400 -0.005 0.000 2.025 69 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 69 K C 1.658 178.259 176.600 0.002 0.000 1.049 69 K CA 2.407 58.692 56.287 -0.004 0.000 0.933 69 K CB -0.682 31.814 32.500 -0.006 0.000 0.714 69 K HN 0.754 nan 8.250 nan 0.000 0.438 70 E N 0.153 120.373 120.200 0.034 0.000 2.478 70 E HA -0.122 4.227 4.350 -0.001 0.000 0.198 70 E C 1.651 178.247 176.600 -0.007 0.000 1.046 70 E CA 0.547 56.976 56.400 0.048 0.000 0.870 70 E CB -0.243 29.526 29.700 0.116 0.000 0.818 70 E HN 0.253 nan 8.360 nan 0.000 0.527 71 L N 0.771 121.943 121.223 -0.084 0.000 2.341 71 L HA 0.227 4.566 4.340 -0.001 0.000 0.214 71 L C 1.553 178.269 176.870 -0.258 0.000 1.115 71 L CA 1.759 56.415 54.840 -0.307 0.000 0.820 71 L CB -0.080 41.782 42.059 -0.328 0.000 0.944 71 L HN 0.367 nan 8.230 nan 0.000 0.452 72 G N -0.495 108.219 108.800 -0.144 0.000 2.157 72 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.248 72 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.248 72 G C 0.356 175.198 174.900 -0.097 0.000 0.979 72 G CA 0.270 45.293 45.100 -0.129 0.000 0.650 72 G HN 0.272 nan 8.290 nan 0.000 0.529 73 I N 0.233 120.764 120.570 -0.066 0.000 2.892 73 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 73 I C 1.708 177.880 176.117 0.091 0.000 1.205 73 I CA 0.137 61.458 61.300 0.035 0.000 1.409 73 I CB 0.770 38.825 38.000 0.090 0.000 1.367 73 I HN 0.171 nan 8.210 nan 0.000 0.597 74 R N 2.140 122.730 120.500 0.149 0.000 2.307 74 R HA 0.148 4.487 4.340 -0.001 0.000 0.200 74 R C -0.307 176.085 176.300 0.153 0.000 0.893 74 R CA 0.769 56.952 56.100 0.138 0.000 1.042 74 R CB 0.304 30.690 30.300 0.143 0.000 1.059 74 R HN 0.852 nan 8.270 nan 0.000 0.530 75 T N -3.022 111.640 114.554 0.181 0.000 2.883 75 T HA 0.356 4.706 4.350 -0.001 0.000 0.301 75 T C -1.615 173.261 174.700 0.294 0.000 1.158 75 T CA -0.715 61.518 62.100 0.222 0.000 1.007 75 T CB 1.868 70.860 68.868 0.206 0.000 1.186 75 T HN 0.054 nan 8.240 nan 0.000 0.499 76 Y N 1.118 121.525 120.300 0.179 0.000 2.329 76 Y HA 0.642 5.191 4.550 -0.001 0.000 0.328 76 Y C -0.346 175.731 175.900 0.295 0.000 0.992 76 Y CA -1.369 56.844 58.100 0.188 0.000 1.151 76 Y CB 1.601 40.153 38.460 0.153 0.000 1.150 76 Y HN 0.989 nan 8.280 nan 0.000 0.450 77 R N 6.872 127.251 120.500 -0.202 0.000 2.254 77 R HA 0.565 4.904 4.340 -0.001 0.000 0.318 77 R C -1.576 174.454 176.300 -0.450 0.000 1.031 77 R CA -0.244 55.719 56.100 -0.228 0.000 0.905 77 R CB 0.332 30.522 30.300 -0.183 0.000 1.050 77 R HN 0.578 nan 8.270 nan 0.000 0.456 78 F N 0.812 120.493 119.950 -0.448 0.000 2.664 78 F HA 0.662 5.188 4.527 -0.001 0.000 0.317 78 F C -1.016 174.732 175.800 -0.087 0.000 1.108 78 F CA -1.172 56.632 58.000 -0.328 0.000 0.957 78 F CB 1.265 40.077 39.000 -0.314 0.000 1.365 78 F HN 0.447 nan 8.300 nan 0.000 0.475 79 S N 0.460 116.167 115.700 0.012 0.000 2.648 79 S HA 0.861 5.330 4.470 -0.001 0.000 0.305 79 S C -1.434 173.231 174.600 0.109 0.000 1.094 79 S CA -0.697 57.482 58.200 -0.035 0.000 0.983 79 S CB 1.707 64.972 63.200 0.108 0.000 1.101 79 S HN 0.771 nan 8.310 nan 0.000 0.514 80 V N 2.196 122.112 119.914 0.003 0.000 2.394 80 V HA 0.503 4.623 4.120 -0.001 0.000 0.282 80 V C 0.510 176.734 176.094 0.217 0.000 1.031 80 V CA -0.678 61.557 62.300 -0.108 0.000 0.881 80 V CB 1.403 33.089 31.823 -0.228 0.000 0.982 80 V HN 1.002 nan 8.190 nan 0.000 0.451 81 S N 5.441 121.356 115.700 0.357 0.000 2.429 81 S HA 0.016 4.485 4.470 -0.001 0.000 0.292 81 S C 0.805 175.592 174.600 0.311 0.000 1.183 81 S CA -0.395 58.029 58.200 0.373 0.000 1.088 81 S CB -0.159 63.291 63.200 0.418 0.000 1.018 81 S HN 0.805 nan 8.310 nan 0.000 0.511 82 W N 7.635 128.885 121.300 -0.083 0.000 2.318 82 W HA -0.056 4.603 4.660 -0.001 0.000 0.313 82 W C -1.317 175.094 176.519 -0.179 0.000 1.221 82 W CA 1.329 58.358 57.345 -0.527 0.000 1.266 82 W CB -1.705 27.432 29.460 -0.539 0.000 1.150 82 W HN 0.619 nan 8.180 nan 0.000 0.496 83 P HA -0.120 nan 4.420 nan 0.000 0.234 83 P C 1.342 178.725 177.300 0.137 0.000 1.167 83 P CA 1.400 64.553 63.100 0.089 0.000 0.763 83 P CB -0.305 31.412 31.700 0.027 0.000 0.835 84 R N -0.829 119.795 120.500 0.206 0.000 2.173 84 R HA 0.099 4.439 4.340 -0.001 0.000 0.208 84 R C 1.950 178.366 176.300 0.193 0.000 1.035 84 R CA 0.541 56.764 56.100 0.205 0.000 1.004 84 R CB -0.052 30.444 30.300 0.328 0.000 0.917 84 R HN 0.174 nan 8.270 nan 0.000 0.462 85 I N -0.790 119.903 120.570 0.204 0.000 2.628 85 I HA 0.010 4.180 4.170 -0.001 0.000 0.255 85 I C 0.281 176.232 176.117 -0.276 0.000 1.119 85 I CA 1.046 62.363 61.300 0.028 0.000 1.448 85 I CB -0.152 37.960 38.000 0.187 0.000 1.133 85 I HN -0.098 nan 8.210 nan 0.000 0.438 86 F N 1.479 121.579 119.950 0.250 0.000 2.686 86 F HA 0.390 4.917 4.527 -0.001 0.000 0.365 86 F C -1.717 174.122 175.800 0.066 0.000 1.196 86 F CA -2.052 56.061 58.000 0.189 0.000 1.198 86 F CB 0.650 39.830 39.000 0.298 0.000 1.454 86 F HN -0.174 nan 8.300 nan 0.000 0.539 87 P HA -0.220 nan 4.420 nan 0.000 0.219 87 P C 0.685 177.995 177.300 0.017 0.000 1.151 87 P CA 1.684 64.825 63.100 0.068 0.000 0.850 87 P CB 0.250 31.983 31.700 0.055 0.000 0.784 88 N N -3.327 115.399 118.700 0.042 0.000 2.170 88 N HA 0.136 4.875 4.740 -0.001 0.000 0.222 88 N C 0.931 176.395 175.510 -0.076 0.000 1.218 88 N CA 0.750 53.781 53.050 -0.031 0.000 0.889 88 N CB 0.425 38.910 38.487 -0.003 0.000 1.083 88 N HN 0.059 nan 8.380 nan 0.000 0.520 89 G N 2.002 110.788 108.800 -0.024 0.000 2.258 89 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.274 89 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.274 89 G C 0.592 175.469 174.900 -0.037 0.000 1.021 89 G CA 1.086 46.156 45.100 -0.050 0.000 0.798 89 G HN 0.424 nan 8.290 nan 0.000 0.507 90 D N -0.870 119.555 120.400 0.042 0.000 2.323 90 D HA 0.341 4.980 4.640 -0.001 0.000 0.209 90 D C 2.159 178.482 176.300 0.038 0.000 0.973 90 D CA 1.791 55.812 54.000 0.035 0.000 0.874 90 D CB -0.391 40.449 40.800 0.067 0.000 0.930 90 D HN 1.304 nan 8.370 nan 0.000 0.521 91 G N 0.622 109.445 108.800 0.038 0.000 2.213 91 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.226 91 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.226 91 G C 0.250 175.372 174.900 0.369 0.000 0.992 91 G CA 0.150 45.270 45.100 0.034 0.000 0.632 91 G HN 0.464 nan 8.290 nan 0.000 0.511 92 E N 1.522 121.947 120.200 0.374 0.000 1.941 92 E HA 0.475 4.824 4.350 -0.001 0.000 0.275 92 E C 0.767 177.546 176.600 0.299 0.000 1.113 92 E CA -0.544 56.026 56.400 0.285 0.000 0.878 92 E CB 0.495 30.295 29.700 0.167 0.000 1.070 92 E HN 0.237 nan 8.360 nan 0.000 0.399 93 V N 4.336 124.370 119.914 0.199 0.000 2.872 93 V HA -0.042 4.077 4.120 -0.001 0.000 0.307 93 V C 0.728 176.773 176.094 -0.082 0.000 1.072 93 V CA -0.132 62.067 62.300 -0.169 0.000 1.148 93 V CB 0.830 32.576 31.823 -0.127 0.000 0.954 93 V HN 0.683 nan 8.190 nan 0.000 0.490 94 N N 2.622 121.242 118.700 -0.134 0.000 2.626 94 N HA 0.144 4.883 4.740 -0.001 0.000 0.242 94 N C 0.714 176.236 175.510 0.020 0.000 1.005 94 N CA -0.436 52.604 53.050 -0.017 0.000 0.905 94 N CB 1.606 40.099 38.487 0.010 0.000 1.128 94 N HN 0.736 nan 8.380 nan 0.000 0.512 95 Q N 2.486 122.310 119.800 0.040 0.000 2.152 95 Q HA -0.148 4.191 4.340 -0.001 0.000 0.206 95 Q C 0.968 177.038 176.000 0.117 0.000 0.985 95 Q CA 1.836 57.685 55.803 0.076 0.000 0.863 95 Q CB 0.182 28.958 28.738 0.064 0.000 0.904 95 Q HN 0.645 nan 8.270 nan 0.000 0.422 96 E N -1.239 119.024 120.200 0.107 0.000 2.118 96 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 96 E C 1.852 178.567 176.600 0.191 0.000 0.992 96 E CA 0.930 57.410 56.400 0.134 0.000 0.804 96 E CB -0.336 29.430 29.700 0.110 0.000 0.741 96 E HN 0.587 nan 8.360 nan 0.000 0.458 97 G N 1.616 110.529 108.800 0.188 0.000 2.433 97 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 97 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 97 G C 1.628 176.755 174.900 0.379 0.000 1.186 97 G CA 0.435 45.700 45.100 0.275 0.000 0.779 97 G HN 0.081 nan 8.290 nan 0.000 0.543 98 L N 0.578 121.994 121.223 0.321 0.000 2.042 98 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 98 L C 2.528 179.623 176.870 0.375 0.000 1.076 98 L CA 1.263 56.332 54.840 0.381 0.000 0.749 98 L CB -0.395 41.824 42.059 0.268 0.000 0.893 98 L HN 0.130 nan 8.230 nan 0.000 0.432 99 D N -0.999 119.587 120.400 0.308 0.000 2.182 99 D HA -0.242 4.398 4.640 -0.001 0.000 0.201 99 D C 1.843 178.239 176.300 0.159 0.000 0.986 99 D CA 1.175 55.337 54.000 0.270 0.000 0.847 99 D CB -0.186 40.718 40.800 0.173 0.000 0.942 99 D HN 0.344 nan 8.370 nan 0.000 0.467 100 Y N 0.766 121.041 120.300 -0.042 0.000 2.114 100 Y HA -0.295 4.254 4.550 -0.001 0.000 0.284 100 Y C 1.916 177.565 175.900 -0.419 0.000 1.143 100 Y CA 1.482 59.365 58.100 -0.361 0.000 1.135 100 Y CB -0.790 37.380 38.460 -0.483 0.000 0.980 100 Y HN -0.052 nan 8.280 nan 0.000 0.499 101 Y N -0.665 119.522 120.300 -0.189 0.000 2.352 101 Y HA -0.167 4.382 4.550 -0.001 0.000 0.292 101 Y C 2.515 178.394 175.900 -0.035 0.000 1.136 101 Y CA 1.795 59.723 58.100 -0.288 0.000 1.227 101 Y CB -0.880 37.494 38.460 -0.144 0.000 0.991 101 Y HN 0.341 nan 8.280 nan 0.000 0.545 102 H N -0.866 118.381 119.070 0.297 0.000 2.389 102 H HA -0.060 4.495 4.556 -0.001 0.000 0.299 102 H C 2.227 177.553 175.328 -0.002 0.000 1.081 102 H CA 1.189 57.364 56.048 0.211 0.000 1.345 102 H CB 0.143 29.926 29.762 0.036 0.000 1.393 102 H HN 0.156 nan 8.280 nan 0.000 0.520 103 R N -0.102 120.372 120.500 -0.044 0.000 2.075 103 R HA -0.100 4.240 4.340 -0.001 0.000 0.232 103 R C 2.289 178.442 176.300 -0.244 0.000 1.126 103 R CA 1.297 57.309 56.100 -0.146 0.000 0.963 103 R CB -0.328 29.823 30.300 -0.249 0.000 0.858 103 R HN 0.156 nan 8.270 nan 0.000 0.435 104 V N 0.607 120.189 119.914 -0.553 0.000 2.261 104 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 104 V C 2.396 178.343 176.094 -0.246 0.000 1.047 104 V CA 1.631 63.628 62.300 -0.504 0.000 1.015 104 V CB -0.336 31.009 31.823 -0.796 0.000 0.642 104 V HN 0.113 nan 8.190 nan 0.000 0.446 105 V N 0.246 120.061 119.914 -0.166 0.000 2.343 105 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 105 V C 2.285 178.407 176.094 0.046 0.000 1.051 105 V CA 2.202 64.490 62.300 -0.020 0.000 1.036 105 V CB -0.722 31.202 31.823 0.168 0.000 0.654 105 V HN 0.574 nan 8.190 nan 0.000 0.451 106 D N -0.251 120.191 120.400 0.070 0.000 2.117 106 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 106 D C 1.964 178.286 176.300 0.038 0.000 0.987 106 D CA 1.009 55.048 54.000 0.064 0.000 0.829 106 D CB -0.215 40.622 40.800 0.062 0.000 0.961 106 D HN 0.306 nan 8.370 nan 0.000 0.460 107 L N 0.682 121.920 121.223 0.026 0.000 2.093 107 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 107 L C 2.220 179.097 176.870 0.011 0.000 1.085 107 L CA 1.138 55.994 54.840 0.027 0.000 0.755 107 L CB -0.483 41.612 42.059 0.060 0.000 0.904 107 L HN 0.006 nan 8.230 nan 0.000 0.435 108 L N -0.782 120.440 121.223 -0.001 0.000 1.994 108 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 108 L C 2.299 179.191 176.870 0.037 0.000 1.071 108 L CA 1.330 56.177 54.840 0.012 0.000 0.745 108 L CB -0.784 41.289 42.059 0.023 0.000 0.892 108 L HN 0.331 nan 8.230 nan 0.000 0.431 109 N N -0.027 118.699 118.700 0.044 0.000 2.223 109 N HA -0.184 4.556 4.740 -0.001 0.000 0.185 109 N C 1.379 176.913 175.510 0.038 0.000 1.016 109 N CA 1.337 54.416 53.050 0.049 0.000 0.863 109 N CB -0.333 38.186 38.487 0.054 0.000 0.983 109 N HN 0.314 nan 8.380 nan 0.000 0.429 110 D N 0.560 120.978 120.400 0.031 0.000 2.178 110 D HA -0.028 4.611 4.640 -0.001 0.000 0.202 110 D C 0.976 177.289 176.300 0.022 0.000 0.974 110 D CA 0.740 54.755 54.000 0.025 0.000 0.841 110 D CB -0.212 40.600 40.800 0.021 0.000 0.953 110 D HN 0.245 nan 8.370 nan 0.000 0.478 111 N N -0.297 118.416 118.700 0.021 0.000 2.270 111 N HA 0.088 4.827 4.740 -0.001 0.000 0.198 111 N C 0.794 176.322 175.510 0.029 0.000 1.117 111 N CA 0.507 53.568 53.050 0.018 0.000 0.845 111 N CB 1.130 39.621 38.487 0.007 0.000 0.980 111 N HN 0.122 nan 8.380 nan 0.000 0.486 112 G N 1.563 110.386 108.800 0.038 0.000 2.198 112 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 112 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 112 G C -0.068 174.871 174.900 0.066 0.000 1.025 112 G CA -0.068 45.062 45.100 0.050 0.000 0.769 112 G HN 0.336 nan 8.290 nan 0.000 0.507 113 I N 0.594 121.207 120.570 0.072 0.000 2.355 113 I HA 0.263 4.433 4.170 -0.001 0.000 0.288 113 I C 0.375 176.569 176.117 0.129 0.000 0.999 113 I CA -0.711 60.651 61.300 0.102 0.000 1.163 113 I CB 1.331 39.386 38.000 0.092 0.000 1.316 113 I HN 0.094 nan 8.210 nan 0.000 0.454 114 E N 7.848 128.141 120.200 0.155 0.000 2.299 114 E HA 0.160 4.509 4.350 -0.001 0.000 0.272 114 E C -2.313 174.418 176.600 0.218 0.000 1.043 114 E CA -1.623 54.882 56.400 0.175 0.000 0.895 114 E CB 0.334 30.163 29.700 0.215 0.000 1.011 114 E HN 0.259 nan 8.360 nan 0.000 0.432 115 P HA 0.009 nan 4.420 nan 0.000 0.271 115 P C -1.054 176.322 177.300 0.127 0.000 1.216 115 P CA 0.118 63.376 63.100 0.265 0.000 0.776 115 P CB 0.343 32.172 31.700 0.216 0.000 0.881 116 F N 3.372 123.317 119.950 -0.009 0.000 2.552 116 F HA 0.302 4.829 4.527 -0.001 0.000 0.369 116 F C -0.441 175.060 175.800 -0.498 0.000 1.112 116 F CA -0.808 57.061 58.000 -0.218 0.000 1.129 116 F CB 0.452 39.326 39.000 -0.211 0.000 1.360 116 F HN 0.244 nan 8.300 nan 0.000 0.473 117 C N 4.319 123.269 119.300 -0.584 0.000 2.373 117 C HA 0.529 4.988 4.460 -0.001 0.000 0.354 117 C C 0.401 175.145 174.990 -0.411 0.000 1.249 117 C CA 0.027 58.527 59.018 -0.863 0.000 1.784 117 C CB -0.930 26.228 27.740 -0.971 0.000 2.408 117 C HN 0.811 nan 8.230 nan 0.000 0.542 118 T N 8.261 122.580 114.554 -0.393 0.000 2.733 118 T HA 0.228 4.577 4.350 -0.001 0.000 0.294 118 T C 1.319 175.979 174.700 -0.066 0.000 0.956 118 T CA -0.236 61.803 62.100 -0.103 0.000 0.987 118 T CB 0.935 69.804 68.868 0.002 0.000 0.920 118 T HN 0.630 nan 8.240 nan 0.000 0.470 119 L N 2.098 123.338 121.223 0.029 0.000 2.044 119 L HA 0.091 4.431 4.340 -0.001 0.000 0.205 119 L C 0.524 177.612 176.870 0.363 0.000 1.075 119 L CA 1.090 55.976 54.840 0.078 0.000 0.747 119 L CB -0.076 41.951 42.059 -0.053 0.000 0.903 119 L HN 0.590 nan 8.230 nan 0.000 0.435 120 Y N -0.131 120.268 120.300 0.164 0.000 2.388 120 Y HA 0.276 4.825 4.550 -0.001 0.000 0.328 120 Y C -0.133 175.934 175.900 0.278 0.000 0.963 120 Y CA -0.782 57.479 58.100 0.268 0.000 1.240 120 Y CB 0.275 38.722 38.460 -0.021 0.000 1.118 120 Y HN 0.009 nan 8.280 nan 0.000 0.484 121 H N 7.022 125.966 119.070 -0.210 0.000 2.429 121 H HA 0.134 4.689 4.556 -0.001 0.000 0.237 121 H C -0.669 174.476 175.328 -0.306 0.000 1.378 121 H CA -0.256 55.623 56.048 -0.280 0.000 1.170 121 H CB -0.202 29.439 29.762 -0.202 0.000 1.671 121 H HN 0.987 nan 8.280 nan 0.000 0.541 122 W N 0.060 121.033 121.300 -0.545 0.000 1.828 122 W HA -0.230 4.430 4.660 -0.001 0.000 0.253 122 W C -0.026 176.511 176.519 0.029 0.000 1.019 122 W CA 0.788 58.006 57.345 -0.212 0.000 0.447 122 W CB -2.380 27.023 29.460 -0.095 0.000 2.033 122 W HN 0.514 nan 8.180 nan 0.000 1.268 123 D N 0.906 121.389 120.400 0.139 0.000 2.896 123 D HA 0.399 5.038 4.640 -0.001 0.000 0.240 123 D C 0.293 176.741 176.300 0.246 0.000 1.193 123 D CA -0.371 53.779 54.000 0.251 0.000 0.983 123 D CB -0.496 40.445 40.800 0.235 0.000 1.074 123 D HN 0.083 nan 8.370 nan 0.000 0.496 124 L N 0.839 122.268 121.223 0.344 0.000 2.499 124 L HA 0.243 4.582 4.340 -0.001 0.000 0.273 124 L C -2.381 174.377 176.870 -0.186 0.000 1.195 124 L CA -1.278 53.650 54.840 0.147 0.000 0.882 124 L CB 0.286 42.457 42.059 0.186 0.000 1.133 124 L HN -0.019 nan 8.230 nan 0.000 0.483 125 P HA -0.007 nan 4.420 nan 0.000 0.264 125 P C -0.235 176.898 177.300 -0.279 0.000 1.193 125 P CA 0.075 62.939 63.100 -0.393 0.000 0.763 125 P CB 0.709 32.057 31.700 -0.587 0.000 0.810 126 Q N 5.001 124.707 119.800 -0.157 0.000 2.135 126 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 126 Q C 1.898 177.820 176.000 -0.131 0.000 0.981 126 Q CA 2.422 58.155 55.803 -0.117 0.000 0.856 126 Q CB -1.097 27.607 28.738 -0.058 0.000 0.902 126 Q HN 0.502 nan 8.270 nan 0.000 0.425 127 A N 0.137 122.874 122.820 -0.139 0.000 1.917 127 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 127 A C 2.097 179.586 177.584 -0.158 0.000 1.182 127 A CA 1.658 53.620 52.037 -0.124 0.000 0.633 127 A CB -0.806 18.127 19.000 -0.112 0.000 0.819 127 A HN 0.476 nan 8.150 nan 0.000 0.448 128 L N -1.367 119.712 121.223 -0.240 0.000 2.093 128 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 128 L C 2.794 179.529 176.870 -0.226 0.000 1.085 128 L CA 1.507 56.184 54.840 -0.272 0.000 0.755 128 L CB -0.397 41.397 42.059 -0.442 0.000 0.904 128 L HN 0.474 nan 8.230 nan 0.000 0.435 129 Q N 0.339 120.016 119.800 -0.206 0.000 2.167 129 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 129 Q C 1.612 177.548 176.000 -0.107 0.000 0.970 129 Q CA 1.485 57.198 55.803 -0.149 0.000 0.855 129 Q CB -0.093 28.570 28.738 -0.125 0.000 0.911 129 Q HN 0.363 nan 8.270 nan 0.000 0.438 130 D N -0.541 119.799 120.400 -0.099 0.000 2.263 130 D HA -0.106 4.534 4.640 -0.001 0.000 0.208 130 D C 0.784 177.044 176.300 -0.067 0.000 0.971 130 D CA 1.266 55.223 54.000 -0.072 0.000 0.867 130 D CB 0.022 40.784 40.800 -0.063 0.000 0.929 130 D HN 0.422 nan 8.370 nan 0.000 0.492 131 A N -0.880 121.890 122.820 -0.082 0.000 2.348 131 A HA 0.524 4.843 4.320 -0.001 0.000 0.224 131 A C 1.640 179.186 177.584 -0.063 0.000 1.227 131 A CA 0.811 52.807 52.037 -0.069 0.000 0.885 131 A CB 0.576 19.530 19.000 -0.077 0.000 0.933 131 A HN 0.227 nan 8.150 nan 0.000 0.506 132 G N -1.851 106.908 108.800 -0.069 0.000 2.367 132 G HA2 0.224 4.183 3.960 -0.001 0.000 0.181 132 G HA3 0.224 4.183 3.960 -0.001 0.000 0.181 132 G C 1.005 175.875 174.900 -0.049 0.000 1.000 132 G CA 0.154 45.226 45.100 -0.047 0.000 0.693 132 G HN 1.845 nan 8.290 nan 0.000 0.480 133 G N -0.335 108.397 108.800 -0.114 0.000 2.580 133 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.289 133 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.289 133 G C 1.105 175.986 174.900 -0.032 0.000 0.118 133 G CA 1.391 46.379 45.100 -0.186 0.000 1.158 133 G HN 1.667 nan 8.290 nan 0.000 0.544 134 W N -0.799 120.508 121.300 0.012 0.000 1.134 134 W HA -0.316 4.343 4.660 -0.002 0.000 0.226 134 W C 2.104 178.710 176.519 0.144 0.000 0.941 134 W CA 1.087 58.455 57.345 0.038 0.000 0.372 134 W CB -1.563 27.863 29.460 -0.055 0.000 1.939 134 W HN 1.047 nan 8.180 nan 0.000 1.337 135 G N -0.548 108.411 108.800 0.265 0.000 2.551 135 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.216 135 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.216 135 G C 0.361 175.420 174.900 0.266 0.000 1.137 135 G CA 0.823 46.048 45.100 0.208 0.000 0.798 135 G HN 0.133 nan 8.290 nan 0.000 0.536 136 N N 0.332 119.119 118.700 0.144 0.000 2.425 136 N HA 0.198 4.937 4.740 -0.001 0.000 0.268 136 N C 1.252 176.719 175.510 -0.073 0.000 0.991 136 N CA -0.480 52.589 53.050 0.031 0.000 0.931 136 N CB 1.034 39.505 38.487 -0.027 0.000 1.130 136 N HN 0.049 nan 8.380 nan 0.000 0.493 137 R N 2.421 122.792 120.500 -0.215 0.000 2.211 137 R HA -0.088 4.251 4.340 -0.001 0.000 0.240 137 R C 1.377 177.593 176.300 -0.139 0.000 1.144 137 R CA 1.133 57.029 56.100 -0.340 0.000 0.992 137 R CB 0.119 30.244 30.300 -0.291 0.000 0.869 137 R HN 0.551 nan 8.270 nan 0.000 0.462 138 R N -0.403 120.041 120.500 -0.092 0.000 2.159 138 R HA -0.090 4.249 4.340 -0.001 0.000 0.237 138 R C 2.009 178.275 176.300 -0.057 0.000 1.131 138 R CA 1.624 57.688 56.100 -0.061 0.000 0.982 138 R CB -0.285 29.979 30.300 -0.059 0.000 0.868 138 R HN 0.170 nan 8.270 nan 0.000 0.453 139 T N 1.142 115.637 114.554 -0.098 0.000 2.833 139 T HA -0.067 4.282 4.350 -0.001 0.000 0.269 139 T C 1.787 176.478 174.700 -0.016 0.000 1.054 139 T CA 0.947 62.945 62.100 -0.170 0.000 1.135 139 T CB -0.091 68.516 68.868 -0.435 0.000 0.869 139 T HN 0.176 nan 8.240 nan 0.000 0.466 140 I N 1.041 121.664 120.570 0.089 0.000 2.127 140 I HA -0.258 3.911 4.170 -0.001 0.000 0.241 140 I C 2.849 179.093 176.117 0.212 0.000 1.075 140 I CA 1.538 62.985 61.300 0.244 0.000 1.334 140 I CB -0.446 37.634 38.000 0.132 0.000 1.040 140 I HN 0.295 nan 8.210 nan 0.000 0.405 141 Q N 1.088 120.947 119.800 0.099 0.000 2.084 141 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 141 Q C 2.294 178.334 176.000 0.067 0.000 0.978 141 Q CA 1.983 57.825 55.803 0.065 0.000 0.844 141 Q CB -0.104 28.644 28.738 0.017 0.000 0.898 141 Q HN 0.544 nan 8.270 nan 0.000 0.426 142 A N 0.261 123.140 122.820 0.098 0.000 1.902 142 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 142 A C 1.836 179.561 177.584 0.235 0.000 1.181 142 A CA 1.302 53.427 52.037 0.145 0.000 0.623 142 A CB -0.962 18.152 19.000 0.192 0.000 0.818 142 A HN 0.628 nan 8.150 nan 0.000 0.443 143 F N 0.824 120.863 119.950 0.148 0.000 2.134 143 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 143 F C 2.209 177.943 175.800 -0.109 0.000 1.097 143 F CA 1.865 59.810 58.000 -0.091 0.000 1.264 143 F CB -0.349 38.770 39.000 0.197 0.000 1.001 143 F HN 0.021 nan 8.300 nan 0.000 0.479 144 V N 0.649 120.554 119.914 -0.015 0.000 2.392 144 V HA -0.356 3.763 4.120 -0.001 0.000 0.249 144 V C 2.433 178.364 176.094 -0.272 0.000 1.059 144 V CA 2.317 64.526 62.300 -0.151 0.000 1.051 144 V CB -0.961 30.871 31.823 0.014 0.000 0.658 144 V HN 0.509 nan 8.190 nan 0.000 0.455 145 Q N -0.748 118.932 119.800 -0.200 0.000 2.079 145 Q HA -0.222 4.117 4.340 -0.001 0.000 0.200 145 Q C 2.195 178.055 176.000 -0.232 0.000 0.974 145 Q CA 1.932 57.609 55.803 -0.210 0.000 0.840 145 Q CB -0.215 28.378 28.738 -0.243 0.000 0.898 145 Q HN 0.610 nan 8.270 nan 0.000 0.430 146 F N 1.003 120.657 119.950 -0.494 0.000 2.075 146 F HA -0.122 4.404 4.527 -0.001 0.000 0.297 146 F C 1.984 177.432 175.800 -0.586 0.000 1.113 146 F CA 1.602 59.348 58.000 -0.423 0.000 1.218 146 F CB -0.967 37.450 39.000 -0.972 0.000 0.984 146 F HN 0.129 nan 8.300 nan 0.000 0.472 147 A N 0.127 122.178 122.820 -1.281 0.000 1.883 147 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 147 A C 2.307 179.007 177.584 -1.473 0.000 1.186 147 A CA 1.902 52.982 52.037 -1.595 0.000 0.624 147 A CB -1.255 16.892 19.000 -1.422 0.000 0.822 147 A HN 0.596 nan 8.150 nan 0.000 0.444 148 E N -0.954 118.761 120.200 -0.809 0.000 2.085 148 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 148 E C 2.011 178.442 176.600 -0.282 0.000 0.994 148 E CA 1.685 57.832 56.400 -0.422 0.000 0.801 148 E CB -0.176 29.428 29.700 -0.160 0.000 0.743 148 E HN 0.581 nan 8.360 nan 0.000 0.453 149 T N 0.926 115.364 114.554 -0.193 0.000 2.720 149 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 149 T C 1.735 176.422 174.700 -0.021 0.000 1.037 149 T CA 1.470 63.574 62.100 0.007 0.000 1.144 149 T CB -0.072 68.943 68.868 0.245 0.000 0.864 149 T HN 0.180 nan 8.240 nan 0.000 0.444 150 M N 0.332 119.787 119.600 -0.241 0.000 2.175 150 M HA 0.068 4.547 4.480 -0.001 0.000 0.264 150 M C 1.964 178.371 176.300 0.177 0.000 1.063 150 M CA 1.256 56.528 55.300 -0.047 0.000 1.119 150 M CB -1.320 31.062 32.600 -0.364 0.000 1.377 150 M HN 0.228 nan 8.290 nan 0.000 0.415 151 F N 0.804 120.655 119.950 -0.165 0.000 2.134 151 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 151 F C 2.530 178.341 175.800 0.018 0.000 1.097 151 F CA 1.059 58.917 58.000 -0.237 0.000 1.264 151 F CB -1.223 37.557 39.000 -0.367 0.000 1.001 151 F HN 0.215 nan 8.300 nan 0.000 0.479 152 R N -0.028 120.584 120.500 0.188 0.000 2.073 152 R HA -0.086 4.253 4.340 -0.001 0.000 0.229 152 R C 2.009 178.404 176.300 0.160 0.000 1.120 152 R CA 1.101 57.279 56.100 0.130 0.000 0.967 152 R CB -0.414 29.925 30.300 0.064 0.000 0.862 152 R HN 0.201 nan 8.270 nan 0.000 0.436 153 E N 0.249 120.559 120.200 0.183 0.000 2.107 153 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 153 E C 0.964 177.540 176.600 -0.041 0.000 0.982 153 E CA 1.109 57.554 56.400 0.075 0.000 0.809 153 E CB 0.100 29.829 29.700 0.048 0.000 0.756 153 E HN 0.271 nan 8.360 nan 0.000 0.459 154 F N 0.202 120.333 119.950 0.301 0.000 2.684 154 F HA 0.096 4.622 4.527 -0.001 0.000 0.298 154 F C 0.891 176.906 175.800 0.358 0.000 1.120 154 F CA -0.479 57.715 58.000 0.323 0.000 1.332 154 F CB -0.197 38.973 39.000 0.284 0.000 0.986 154 F HN -0.037 nan 8.300 nan 0.000 0.524 155 H N 0.755 120.029 119.070 0.339 0.000 3.034 155 H HA 0.184 4.739 4.556 -0.001 0.000 0.324 155 H C 1.351 176.787 175.328 0.179 0.000 1.015 155 H CA 1.448 57.637 56.048 0.236 0.000 1.429 155 H CB 0.716 30.533 29.762 0.092 0.000 1.429 155 H HN 0.602 nan 8.280 nan 0.000 0.585 156 G N 4.883 113.377 108.800 -0.511 0.000 2.267 156 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 156 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 156 G C 1.258 176.119 174.900 -0.066 0.000 0.998 156 G CA 0.623 45.510 45.100 -0.354 0.000 0.620 156 G HN 0.626 nan 8.290 nan 0.000 0.529 157 K N -0.462 119.977 120.400 0.064 0.000 2.334 157 K HA 0.439 4.758 4.320 -0.001 0.000 0.195 157 K C 0.660 177.298 176.600 0.063 0.000 1.045 157 K CA 0.472 56.826 56.287 0.113 0.000 1.004 157 K CB 0.703 33.346 32.500 0.238 0.000 0.837 157 K HN 0.436 nan 8.250 nan 0.000 0.510 158 I N 1.608 122.187 120.570 0.016 0.000 2.439 158 I HA 0.119 4.289 4.170 -0.001 0.000 0.285 158 I C 0.258 176.222 176.117 -0.255 0.000 1.021 158 I CA -0.454 60.685 61.300 -0.269 0.000 1.091 158 I CB 2.006 39.545 38.000 -0.769 0.000 1.242 158 I HN -0.065 nan 8.210 nan 0.000 0.439 159 Q N 4.063 123.648 119.800 -0.358 0.000 2.247 159 Q HA 0.250 4.589 4.340 -0.001 0.000 0.211 159 Q C -0.292 175.250 176.000 -0.763 0.000 0.861 159 Q CA 0.433 55.988 55.803 -0.414 0.000 0.949 159 Q CB 0.725 29.177 28.738 -0.477 0.000 1.115 159 Q HN 0.549 nan 8.270 nan 0.000 0.507 160 H N -0.949 117.748 119.070 -0.622 0.000 2.744 160 H HA 0.276 4.831 4.556 -0.001 0.000 0.339 160 H C -1.148 173.638 175.328 -0.904 0.000 1.004 160 H CA -0.483 55.030 56.048 -0.892 0.000 1.257 160 H CB 0.553 29.261 29.762 -1.756 0.000 1.552 160 H HN -0.021 nan 8.280 nan 0.000 0.522 161 W N 3.190 124.245 121.300 -0.408 0.000 2.819 161 W HA 0.594 5.254 4.660 -0.001 0.000 0.337 161 W C -0.765 175.647 176.519 -0.177 0.000 1.077 161 W CA -0.639 56.543 57.345 -0.272 0.000 1.226 161 W CB 1.616 30.924 29.460 -0.253 0.000 1.419 161 W HN 0.257 nan 8.180 nan 0.000 0.502 162 L N 2.485 123.804 121.223 0.160 0.000 2.381 162 L HA 0.362 4.701 4.340 -0.001 0.000 0.274 162 L C 1.257 178.219 176.870 0.153 0.000 0.988 162 L CA -0.594 54.337 54.840 0.152 0.000 0.824 162 L CB 2.275 44.424 42.059 0.151 0.000 1.263 162 L HN 0.718 nan 8.230 nan 0.000 0.410 163 T N -0.329 114.338 114.554 0.189 0.000 2.698 163 T HA 0.075 4.424 4.350 -0.001 0.000 0.260 163 T C 0.381 175.003 174.700 -0.130 0.000 1.044 163 T CA 1.013 63.203 62.100 0.151 0.000 1.149 163 T CB -0.060 69.041 68.868 0.388 0.000 0.864 163 T HN 0.141 nan 8.240 nan 0.000 0.419 164 F N 1.555 121.603 119.950 0.164 0.000 2.551 164 F HA 0.471 4.998 4.527 -0.001 0.000 0.316 164 F C 0.013 175.845 175.800 0.053 0.000 1.089 164 F CA -1.493 56.569 58.000 0.103 0.000 0.915 164 F CB 1.682 40.621 39.000 -0.101 0.000 1.186 164 F HN 0.125 nan 8.300 nan 0.000 0.456 165 N N 3.015 121.856 118.700 0.236 0.000 2.437 165 N HA 0.145 4.885 4.740 -0.001 0.000 0.259 165 N C -1.083 174.542 175.510 0.191 0.000 0.983 165 N CA -0.030 53.039 53.050 0.032 0.000 0.937 165 N CB 0.698 38.920 38.487 -0.442 0.000 1.122 165 N HN 0.819 nan 8.380 nan 0.000 0.499 166 E N 1.780 122.055 120.200 0.125 0.000 2.414 166 E HA -0.148 4.201 4.350 -0.001 0.000 0.173 166 E C -2.048 174.543 176.600 -0.015 0.000 1.551 166 E CA -0.242 56.243 56.400 0.142 0.000 0.661 166 E CB -0.619 29.282 29.700 0.336 0.000 1.108 166 E HN 0.593 nan 8.360 nan 0.000 0.365 167 P HA -0.193 nan 4.420 nan 0.000 0.216 167 P C 1.170 178.161 177.300 -0.514 0.000 1.150 167 P CA 1.186 63.828 63.100 -0.764 0.000 0.837 167 P CB -0.005 30.639 31.700 -1.760 0.000 0.786 168 W N -0.216 120.864 121.300 -0.367 0.000 2.338 168 W HA -0.246 4.413 4.660 -0.001 0.000 0.304 168 W C 1.955 178.420 176.519 -0.089 0.000 1.212 168 W CA 1.424 58.801 57.345 0.053 0.000 1.264 168 W CB -0.936 28.437 29.460 -0.145 0.000 1.142 168 W HN -0.058 nan 8.180 nan 0.000 0.512 169 C N -0.009 119.233 119.300 -0.096 0.000 2.476 169 C HA -0.129 4.330 4.460 -0.001 0.000 0.278 169 C C 2.677 177.264 174.990 -0.672 0.000 1.274 169 C CA 1.091 59.847 59.018 -0.437 0.000 1.713 169 C CB -1.432 26.089 27.740 -0.366 0.000 2.039 169 C HN 0.332 nan 8.230 nan 0.000 0.484 170 I N 1.419 121.624 120.570 -0.608 0.000 2.208 170 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 170 I C 2.624 178.433 176.117 -0.515 0.000 1.097 170 I CA 1.800 62.770 61.300 -0.550 0.000 1.363 170 I CB -0.524 37.246 38.000 -0.382 0.000 1.051 170 I HN 0.340 nan 8.210 nan 0.000 0.413 171 A N 0.651 123.137 122.820 -0.557 0.000 1.864 171 A HA 0.006 4.326 4.320 -0.001 0.000 0.213 171 A C 1.947 179.028 177.584 -0.840 0.000 1.266 171 A CA 0.793 52.422 52.037 -0.680 0.000 0.612 171 A CB -0.947 17.623 19.000 -0.718 0.000 0.940 171 A HN 0.211 nan 8.150 nan 0.000 0.463 172 F N -0.469 119.073 119.950 -0.680 0.000 2.128 172 F HA 0.000 4.526 4.527 -0.002 0.000 0.295 172 F C 2.066 177.353 175.800 -0.855 0.000 1.100 172 F CA 1.147 58.658 58.000 -0.815 0.000 1.260 172 F CB -0.686 37.743 39.000 -0.951 0.000 1.009 172 F HN 0.221 nan 8.300 nan 0.000 0.476 173 L N -0.493 120.149 121.223 -0.969 0.000 2.083 173 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 173 L C 2.189 178.748 176.870 -0.517 0.000 1.083 173 L CA 1.773 56.168 54.840 -0.743 0.000 0.752 173 L CB -0.879 40.705 42.059 -0.791 0.000 0.899 173 L HN -0.004 nan 8.230 nan 0.000 0.433 174 S N -0.621 114.761 115.700 -0.531 0.000 2.439 174 S HA 0.061 4.530 4.470 -0.001 0.000 0.224 174 S C 1.502 175.873 174.600 -0.382 0.000 1.029 174 S CA 0.819 58.753 58.200 -0.443 0.000 0.946 174 S CB -0.156 62.773 63.200 -0.451 0.000 0.797 174 S HN 0.547 nan 8.310 nan 0.000 0.504 175 N N -0.226 118.234 118.700 -0.401 0.000 2.227 175 N HA 0.250 4.989 4.740 -0.001 0.000 0.196 175 N C 1.193 176.503 175.510 -0.335 0.000 1.142 175 N CA 0.240 53.084 53.050 -0.344 0.000 0.887 175 N CB 0.476 38.749 38.487 -0.357 0.000 1.022 175 N HN 0.276 nan 8.380 nan 0.000 0.500 176 M N 0.147 119.526 119.600 -0.369 0.000 2.858 176 M HA 0.281 4.760 4.480 -0.001 0.000 0.255 176 M C 1.219 177.348 176.300 -0.285 0.000 1.336 176 M CA 1.136 56.209 55.300 -0.378 0.000 1.220 176 M CB 0.034 32.322 32.600 -0.521 0.000 1.252 176 M HN -0.123 nan 8.290 nan 0.000 0.538 177 L N -0.255 120.824 121.223 -0.240 0.000 2.509 177 L HA 0.326 4.666 4.340 -0.001 0.000 0.222 177 L C 1.200 178.009 176.870 -0.101 0.000 1.123 177 L CA 0.497 55.262 54.840 -0.124 0.000 0.856 177 L CB -0.664 41.355 42.059 -0.067 0.000 0.985 177 L HN 0.642 nan 8.230 nan 0.000 0.456 178 G N 0.301 109.008 108.800 -0.154 0.000 2.233 178 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.270 178 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.270 178 G C 0.769 175.657 174.900 -0.020 0.000 1.011 178 G CA 0.550 45.588 45.100 -0.104 0.000 0.762 178 G HN 0.208 nan 8.290 nan 0.000 0.511 179 V N -0.968 118.910 119.914 -0.061 0.000 2.649 179 V HA 0.114 4.233 4.120 -0.001 0.000 0.248 179 V C 1.350 177.551 176.094 0.179 0.000 1.054 179 V CA 1.681 64.025 62.300 0.073 0.000 1.073 179 V CB -0.246 31.564 31.823 -0.021 0.000 0.699 179 V HN 0.667 nan 8.190 nan 0.000 0.463 180 H N -1.389 117.507 119.070 -0.289 0.000 2.710 180 H HA 0.665 5.220 4.556 -0.001 0.000 0.361 180 H C 0.216 174.746 175.328 -1.330 0.000 1.175 180 H CA -0.670 55.027 56.048 -0.585 0.000 1.206 180 H CB 1.562 31.148 29.762 -0.292 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.297 123.917 122.820 -2.000 0.000 2.531 181 A HA 0.025 4.345 4.320 -0.001 0.000 0.236 181 A C -1.612 175.494 177.584 -0.797 0.000 1.062 181 A CA -0.859 50.145 52.037 -1.722 0.000 0.760 181 A CB -0.159 17.768 19.000 -1.789 0.000 0.995 181 A HN 0.602 nan 8.150 nan 0.000 0.501 182 P HA 0.084 nan 4.420 nan 0.000 0.253 182 P C 0.767 177.865 177.300 -0.336 0.000 1.281 182 P CA 0.916 63.770 63.100 -0.411 0.000 0.792 182 P CB -0.172 31.401 31.700 -0.212 0.000 1.193 183 G N 0.314 108.825 108.800 -0.483 0.000 2.272 183 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.280 183 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.280 183 G C -0.167 174.675 174.900 -0.096 0.000 1.067 183 G CA -0.190 44.793 45.100 -0.194 0.000 0.902 183 G HN 0.311 nan 8.290 nan 0.000 0.500 184 L N -0.345 120.780 121.223 -0.164 0.000 2.387 184 L HA 0.773 5.112 4.340 -0.001 0.000 0.266 184 L C 1.018 177.795 176.870 -0.156 0.000 1.059 184 L CA -0.224 54.534 54.840 -0.137 0.000 0.801 184 L CB 1.807 43.775 42.059 -0.151 0.000 1.223 184 L HN 0.343 nan 8.230 nan 0.000 0.456 185 T N -1.689 112.784 114.554 -0.135 0.000 3.410 185 T HA 0.307 4.656 4.350 -0.001 0.000 0.328 185 T C -0.537 174.067 174.700 -0.159 0.000 1.567 185 T CA -0.683 61.327 62.100 -0.149 0.000 1.626 185 T CB -0.243 68.566 68.868 -0.099 0.000 0.939 185 T HN 0.510 nan 8.240 nan 0.000 0.656 186 N N 2.617 121.195 118.700 -0.203 0.000 2.549 186 N HA 0.220 4.959 4.740 -0.001 0.000 0.290 186 N C 0.557 175.910 175.510 -0.261 0.000 1.122 186 N CA -0.586 52.346 53.050 -0.196 0.000 0.885 186 N CB 2.105 40.498 38.487 -0.157 0.000 1.455 186 N HN 0.385 nan 8.380 nan 0.000 0.521 187 L N 2.444 123.501 121.223 -0.276 0.000 1.990 187 L HA -0.243 4.097 4.340 -0.001 0.000 0.213 187 L C 2.108 178.780 176.870 -0.330 0.000 1.072 187 L CA 1.992 56.625 54.840 -0.346 0.000 0.755 187 L CB -0.039 41.845 42.059 -0.290 0.000 0.889 187 L HN 0.662 nan 8.230 nan 0.000 0.432 188 Q N -0.660 118.995 119.800 -0.241 0.000 2.096 188 Q HA -0.244 4.095 4.340 -0.001 0.000 0.204 188 Q C 2.097 177.959 176.000 -0.228 0.000 0.982 188 Q CA 2.796 58.473 55.803 -0.210 0.000 0.850 188 Q CB -0.591 28.061 28.738 -0.143 0.000 0.901 188 Q HN 0.429 nan 8.270 nan 0.000 0.422 189 T N -0.903 113.519 114.554 -0.220 0.000 2.788 189 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 189 T C 1.580 176.099 174.700 -0.302 0.000 1.044 189 T CA 1.562 63.533 62.100 -0.214 0.000 1.139 189 T CB -0.442 68.319 68.868 -0.178 0.000 0.867 189 T HN 0.447 nan 8.240 nan 0.000 0.454 190 A N 0.884 123.460 122.820 -0.406 0.000 1.902 190 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 190 A C 2.291 179.457 177.584 -0.695 0.000 1.181 190 A CA 1.394 53.054 52.037 -0.627 0.000 0.623 190 A CB -0.696 17.842 19.000 -0.770 0.000 0.818 190 A HN 0.632 nan 8.150 nan 0.000 0.443 191 I N -0.175 120.079 120.570 -0.526 0.000 2.286 191 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 191 I C 1.817 177.813 176.117 -0.202 0.000 1.115 191 I CA 1.380 62.499 61.300 -0.301 0.000 1.392 191 I CB -0.483 37.381 38.000 -0.226 0.000 1.065 191 I HN 0.251 nan 8.210 nan 0.000 0.418 192 D N 0.631 120.865 120.400 -0.278 0.000 2.097 192 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 192 D C 2.369 178.389 176.300 -0.466 0.000 0.989 192 D CA 1.132 54.901 54.000 -0.385 0.000 0.827 192 D CB -0.409 40.212 40.800 -0.297 0.000 0.966 192 D HN 0.100 nan 8.370 nan 0.000 0.456 193 V N 1.019 120.750 119.914 -0.306 0.000 2.287 193 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 193 V C 2.535 178.451 176.094 -0.297 0.000 1.053 193 V CA 2.138 64.296 62.300 -0.237 0.000 1.027 193 V CB -1.076 30.585 31.823 -0.270 0.000 0.646 193 V HN 0.267 nan 8.190 nan 0.000 0.447 194 G N -1.116 107.541 108.800 -0.237 0.000 2.446 194 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.217 194 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.217 194 G C 1.473 176.424 174.900 0.085 0.000 1.168 194 G CA 1.375 46.498 45.100 0.040 0.000 0.771 194 G HN 0.651 nan 8.290 nan 0.000 0.551 195 H N -0.070 118.968 119.070 -0.053 0.000 2.357 195 H HA -0.005 4.550 4.556 -0.001 0.000 0.301 195 H C 2.302 177.649 175.328 0.032 0.000 1.082 195 H CA 1.895 57.941 56.048 -0.003 0.000 1.342 195 H CB -0.378 29.347 29.762 -0.062 0.000 1.389 195 H HN 0.610 nan 8.280 nan 0.000 0.511 196 H N -0.609 118.403 119.070 -0.097 0.000 2.423 196 H HA -0.046 4.509 4.556 -0.001 0.000 0.297 196 H C 2.275 177.441 175.328 -0.270 0.000 1.075 196 H CA 0.742 56.728 56.048 -0.104 0.000 1.342 196 H CB 0.248 30.085 29.762 0.125 0.000 1.395 196 H HN 0.281 nan 8.280 nan 0.000 0.530 197 L N 0.424 121.350 121.223 -0.495 0.000 2.046 197 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 197 L C 2.293 178.732 176.870 -0.718 0.000 1.077 197 L CA 0.940 55.089 54.840 -1.152 0.000 0.747 197 L CB -0.403 40.770 42.059 -1.478 0.000 0.896 197 L HN 0.307 nan 8.230 nan 0.000 0.432 198 L N -0.845 120.142 121.223 -0.394 0.000 2.017 198 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 198 L C 2.557 179.368 176.870 -0.099 0.000 1.073 198 L CA 0.987 55.701 54.840 -0.209 0.000 0.745 198 L CB -0.553 41.407 42.059 -0.166 0.000 0.894 198 L HN 0.071 nan 8.230 nan 0.000 0.432 199 V N 0.021 119.835 119.914 -0.166 0.000 2.343 199 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 199 V C 2.749 178.878 176.094 0.057 0.000 1.051 199 V CA 1.784 64.041 62.300 -0.071 0.000 1.036 199 V CB -0.881 30.883 31.823 -0.099 0.000 0.654 199 V HN 0.485 nan 8.190 nan 0.000 0.451 200 A N -0.558 122.324 122.820 0.103 0.000 1.933 200 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 200 A C 2.256 180.069 177.584 0.381 0.000 1.175 200 A CA 2.037 54.254 52.037 0.299 0.000 0.628 200 A CB -0.871 18.374 19.000 0.408 0.000 0.814 200 A HN 0.748 nan 8.150 nan 0.000 0.444 201 H N -0.177 119.020 119.070 0.211 0.000 2.321 201 H HA -0.101 4.455 4.556 -0.001 0.000 0.300 201 H C 2.250 177.670 175.328 0.152 0.000 1.087 201 H CA 1.999 58.211 56.048 0.272 0.000 1.319 201 H CB -0.644 29.199 29.762 0.134 0.000 1.379 201 H HN 0.359 nan 8.280 nan 0.000 0.501 202 G N 1.365 110.180 108.800 0.025 0.000 2.440 202 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 202 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 202 G C 2.137 177.008 174.900 -0.049 0.000 1.154 202 G CA 0.818 45.883 45.100 -0.058 0.000 0.767 202 G HN 0.386 nan 8.290 nan 0.000 0.552 203 L N 0.693 121.934 121.223 0.030 0.000 2.046 203 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 203 L C 3.208 180.109 176.870 0.052 0.000 1.077 203 L CA 1.180 56.048 54.840 0.047 0.000 0.747 203 L CB -0.392 41.716 42.059 0.081 0.000 0.896 203 L HN 0.183 nan 8.230 nan 0.000 0.432 204 S N -0.444 115.310 115.700 0.090 0.000 2.368 204 S HA -0.150 4.319 4.470 -0.001 0.000 0.225 204 S C 2.032 176.689 174.600 0.095 0.000 1.030 204 S CA 1.222 59.492 58.200 0.117 0.000 0.999 204 S CB -0.236 63.072 63.200 0.180 0.000 0.844 204 S HN 0.166 nan 8.310 nan 0.000 0.459 205 V N 1.903 121.767 119.914 -0.084 0.000 2.407 205 V HA -0.158 3.961 4.120 -0.001 0.000 0.248 205 V C 2.506 178.581 176.094 -0.032 0.000 1.055 205 V CA 1.770 63.982 62.300 -0.148 0.000 1.049 205 V CB -0.626 31.030 31.823 -0.278 0.000 0.662 205 V HN 0.395 nan 8.190 nan 0.000 0.455 206 R N -0.166 120.320 120.500 -0.023 0.000 2.081 206 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 206 R C 2.571 178.876 176.300 0.008 0.000 1.131 206 R CA 1.315 57.412 56.100 -0.005 0.000 0.960 206 R CB -0.138 30.159 30.300 -0.005 0.000 0.856 206 R HN 0.295 nan 8.270 nan 0.000 0.436 207 R N -0.039 120.485 120.500 0.040 0.000 2.096 207 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 207 R C 2.063 178.367 176.300 0.007 0.000 1.127 207 R CA 1.197 57.325 56.100 0.046 0.000 0.968 207 R CB -1.007 29.353 30.300 0.099 0.000 0.861 207 R HN 0.287 nan 8.270 nan 0.000 0.440 208 F N 2.201 122.018 119.950 -0.221 0.000 2.095 208 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 208 F C 2.279 177.862 175.800 -0.361 0.000 1.104 208 F CA 1.626 59.269 58.000 -0.594 0.000 1.232 208 F CB 0.060 38.537 39.000 -0.872 0.000 0.987 208 F HN -0.133 nan 8.300 nan 0.000 0.475 209 R N 0.769 121.224 120.500 -0.075 0.000 2.066 209 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 209 R C 2.121 178.335 176.300 -0.144 0.000 1.131 209 R CA 1.803 57.842 56.100 -0.102 0.000 0.955 209 R CB -1.166 29.125 30.300 -0.016 0.000 0.851 209 R HN 0.461 nan 8.270 nan 0.000 0.432 210 E N 0.816 120.955 120.200 -0.103 0.000 2.077 210 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 210 E C 2.044 178.570 176.600 -0.123 0.000 0.989 210 E CA 0.910 57.257 56.400 -0.089 0.000 0.800 210 E CB -0.171 29.497 29.700 -0.054 0.000 0.746 210 E HN 0.231 nan 8.360 nan 0.000 0.452 211 L N -0.299 120.825 121.223 -0.165 0.000 2.376 211 L HA 0.021 4.360 4.340 -0.001 0.000 0.219 211 L C 1.546 178.270 176.870 -0.243 0.000 1.133 211 L CA 0.553 55.282 54.840 -0.185 0.000 0.816 211 L CB -0.350 41.603 42.059 -0.177 0.000 0.933 211 L HN 0.344 nan 8.230 nan 0.000 0.449 212 G N 0.157 108.780 108.800 -0.296 0.000 2.153 212 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.252 212 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.252 212 G C 0.350 175.053 174.900 -0.328 0.000 0.994 212 G CA 0.356 45.292 45.100 -0.273 0.000 0.698 212 G HN 0.300 nan 8.290 nan 0.000 0.521 213 T N 1.477 115.676 114.554 -0.593 0.000 2.933 213 T HA 0.381 4.731 4.350 -0.001 0.000 0.306 213 T C 1.019 175.398 174.700 -0.534 0.000 1.045 213 T CA 0.791 62.545 62.100 -0.576 0.000 1.143 213 T CB 1.034 69.135 68.868 -1.277 0.000 1.003 213 T HN 0.396 nan 8.240 nan 0.000 0.540 214 S N 1.746 117.343 115.700 -0.171 0.000 2.592 214 S HA 0.640 5.109 4.470 -0.001 0.000 0.271 214 S C 0.952 175.592 174.600 0.066 0.000 1.326 214 S CA 0.172 58.306 58.200 -0.110 0.000 1.024 214 S CB 0.833 63.922 63.200 -0.185 0.000 0.921 214 S HN 1.266 nan 8.310 nan 0.000 0.527 215 G N 1.571 110.418 108.800 0.078 0.000 2.466 215 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.316 215 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.316 215 G C -1.291 173.731 174.900 0.205 0.000 1.270 215 G CA -0.486 44.679 45.100 0.109 0.000 0.982 215 G HN 0.863 nan 8.290 nan 0.000 0.506 216 Q N -1.103 118.739 119.800 0.071 0.000 2.348 216 Q HA 0.854 5.193 4.340 -0.001 0.000 0.271 216 Q C -0.611 175.309 176.000 -0.133 0.000 1.067 216 Q CA -1.153 54.661 55.803 0.019 0.000 0.839 216 Q CB 2.929 31.689 28.738 0.036 0.000 1.354 216 Q HN 1.173 nan 8.270 nan 0.000 0.447 217 I N 0.287 120.688 120.570 -0.281 0.000 2.686 217 I HA 0.800 4.969 4.170 -0.001 0.000 0.295 217 I C -1.004 175.033 176.117 -0.133 0.000 1.114 217 I CA -0.523 60.547 61.300 -0.384 0.000 1.038 217 I CB 2.150 39.532 38.000 -1.031 0.000 1.238 217 I HN 0.936 nan 8.210 nan 0.000 0.420 218 G N 6.246 115.042 108.800 -0.007 0.000 2.753 218 G HA2 0.559 4.518 3.960 -0.001 0.000 0.303 218 G HA3 0.559 4.518 3.960 -0.001 0.000 0.303 218 G C -2.089 172.925 174.900 0.190 0.000 1.242 218 G CA -0.553 44.615 45.100 0.114 0.000 0.810 218 G HN 0.665 nan 8.290 nan 0.000 0.515 219 I N -0.632 120.038 120.570 0.167 0.000 2.865 219 I HA 0.708 4.878 4.170 -0.001 0.000 0.302 219 I C -0.882 175.302 176.117 0.112 0.000 1.140 219 I CA -1.373 60.008 61.300 0.135 0.000 1.021 219 I CB 2.304 40.285 38.000 -0.031 0.000 1.233 219 I HN 0.768 nan 8.210 nan 0.000 0.427 220 A N 7.909 130.790 122.820 0.101 0.000 2.664 220 A HA 0.636 4.955 4.320 -0.001 0.000 0.338 220 A C -2.802 174.825 177.584 0.070 0.000 1.280 220 A CA -1.437 50.653 52.037 0.089 0.000 0.809 220 A CB 0.096 19.140 19.000 0.073 0.000 1.114 220 A HN 0.378 nan 8.150 nan 0.000 0.479 221 P HA 0.187 nan 4.420 nan 0.000 0.282 221 P C -0.939 176.447 177.300 0.142 0.000 1.249 221 P CA -0.406 62.750 63.100 0.093 0.000 0.806 221 P CB 1.188 32.970 31.700 0.135 0.000 0.984 222 N N 1.705 120.514 118.700 0.180 0.000 2.444 222 N HA 0.170 4.910 4.740 -0.001 0.000 0.271 222 N C -0.479 175.178 175.510 0.245 0.000 1.069 222 N CA -0.456 52.710 53.050 0.194 0.000 0.965 222 N CB 0.647 39.275 38.487 0.235 0.000 1.092 222 N HN 0.074 nan 8.380 nan 0.000 0.476 223 V N 0.973 121.001 119.914 0.190 0.000 2.539 223 V HA 0.341 4.461 4.120 -0.001 0.000 0.292 223 V C 0.543 176.674 176.094 0.061 0.000 1.045 223 V CA -0.637 61.778 62.300 0.191 0.000 0.945 223 V CB 1.363 33.322 31.823 0.227 0.000 0.993 223 V HN 0.827 nan 8.190 nan 0.000 0.464 224 S N 3.663 119.314 115.700 -0.081 0.000 2.638 224 S HA 0.706 5.176 4.470 -0.001 0.000 0.298 224 S C -1.473 173.177 174.600 0.083 0.000 1.111 224 S CA -0.591 57.434 58.200 -0.291 0.000 1.027 224 S CB 1.240 63.906 63.200 -0.890 0.000 1.064 224 S HN 0.762 nan 8.310 nan 0.000 0.525 225 W N 2.427 123.618 121.300 -0.181 0.000 3.326 225 W HA 0.577 5.236 4.660 -0.001 0.000 0.333 225 W C -1.572 174.879 176.519 -0.113 0.000 1.108 225 W CA -0.648 56.627 57.345 -0.115 0.000 1.245 225 W CB 1.411 30.887 29.460 0.027 0.000 1.331 225 W HN 0.831 nan 8.180 nan 0.000 0.464 226 A N 4.296 126.668 122.820 -0.747 0.000 2.414 226 A HA 0.815 5.134 4.320 -0.001 0.000 0.306 226 A C -1.929 175.256 177.584 -0.665 0.000 1.054 226 A CA -0.514 51.207 52.037 -0.526 0.000 0.724 226 A CB 2.102 20.873 19.000 -0.381 0.000 1.267 226 A HN 0.283 nan 8.150 nan 0.000 0.418 227 V N 3.513 123.214 119.914 -0.355 0.000 2.680 227 V HA 0.547 4.667 4.120 -0.001 0.000 0.309 227 V C -2.261 173.754 176.094 -0.132 0.000 1.052 227 V CA -1.778 60.373 62.300 -0.248 0.000 0.908 227 V CB 2.263 34.029 31.823 -0.096 0.000 1.001 227 V HN 0.855 nan 8.190 nan 0.000 0.431 228 P HA 0.038 nan 4.420 nan 0.000 0.271 228 P C -0.129 177.183 177.300 0.020 0.000 1.216 228 P CA 0.092 63.168 63.100 -0.041 0.000 0.771 228 P CB 0.887 32.551 31.700 -0.060 0.000 0.864 229 Y N 3.167 123.439 120.300 -0.048 0.000 2.200 229 Y HA -0.113 4.437 4.550 -0.001 0.000 0.290 229 Y C 0.841 176.729 175.900 -0.020 0.000 1.137 229 Y CA 1.570 59.653 58.100 -0.028 0.000 1.163 229 Y CB 0.148 38.595 38.460 -0.021 0.000 0.988 229 Y HN 0.286 nan 8.280 nan 0.000 0.518 230 S N -1.422 114.290 115.700 0.020 0.000 2.766 230 S HA 0.236 4.705 4.470 -0.001 0.000 0.307 230 S C 0.867 175.443 174.600 -0.040 0.000 1.121 230 S CA -0.103 58.069 58.200 -0.046 0.000 0.980 230 S CB 1.412 64.639 63.200 0.045 0.000 1.159 230 S HN 0.318 nan 8.310 nan 0.000 0.546 231 T N -1.424 113.104 114.554 -0.043 0.000 3.144 231 T HA 0.138 4.487 4.350 -0.001 0.000 0.249 231 T C 0.776 175.459 174.700 -0.029 0.000 1.089 231 T CA -0.106 61.970 62.100 -0.040 0.000 0.989 231 T CB -0.563 68.281 68.868 -0.041 0.000 0.992 231 T HN 0.538 nan 8.240 nan 0.000 0.540 232 S N 0.669 116.361 115.700 -0.012 0.000 2.579 232 S HA 0.191 4.660 4.470 -0.001 0.000 0.275 232 S C 1.088 175.670 174.600 -0.030 0.000 1.345 232 S CA -0.433 57.762 58.200 -0.009 0.000 1.031 232 S CB 1.321 64.534 63.200 0.022 0.000 0.892 232 S HN 0.226 nan 8.310 nan 0.000 0.529 233 E N 1.217 121.391 120.200 -0.044 0.000 2.150 233 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 233 E C 2.061 178.604 176.600 -0.095 0.000 0.985 233 E CA 1.800 58.158 56.400 -0.070 0.000 0.814 233 E CB -0.208 29.450 29.700 -0.071 0.000 0.752 233 E HN 0.929 nan 8.360 nan 0.000 0.466 234 E N -0.154 119.991 120.200 -0.092 0.000 2.072 234 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 234 E C 1.246 177.810 176.600 -0.060 0.000 0.985 234 E CA 1.337 57.644 56.400 -0.155 0.000 0.801 234 E CB -0.267 29.318 29.700 -0.192 0.000 0.750 234 E HN 0.129 nan 8.360 nan 0.000 0.452 235 D N 1.422 121.830 120.400 0.013 0.000 2.117 235 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 235 D C 1.809 178.078 176.300 -0.051 0.000 0.987 235 D CA 1.170 55.188 54.000 0.029 0.000 0.829 235 D CB -0.187 40.644 40.800 0.050 0.000 0.961 235 D HN 0.202 nan 8.370 nan 0.000 0.460 236 K N 0.485 120.838 120.400 -0.078 0.000 2.057 236 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 236 K C 1.938 178.443 176.600 -0.157 0.000 1.049 236 K CA 1.280 57.495 56.287 -0.120 0.000 0.931 236 K CB -0.017 32.417 32.500 -0.111 0.000 0.714 236 K HN 0.043 nan 8.250 nan 0.000 0.440 237 A N 0.913 123.639 122.820 -0.157 0.000 1.930 237 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 237 A C 2.291 179.758 177.584 -0.195 0.000 1.175 237 A CA 1.629 53.553 52.037 -0.188 0.000 0.627 237 A CB -0.659 18.227 19.000 -0.190 0.000 0.815 237 A HN 0.462 nan 8.150 nan 0.000 0.443 238 A N -0.931 121.794 122.820 -0.159 0.000 1.902 238 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 238 A C 2.279 179.744 177.584 -0.199 0.000 1.181 238 A CA 1.739 53.683 52.037 -0.155 0.000 0.623 238 A CB -1.238 17.754 19.000 -0.014 0.000 0.818 238 A HN 0.592 nan 8.150 nan 0.000 0.443 239 C N -1.170 118.013 119.300 -0.196 0.000 2.440 239 C HA 0.134 4.593 4.460 -0.001 0.000 0.278 239 C C 3.299 178.123 174.990 -0.277 0.000 1.295 239 C CA 0.566 59.426 59.018 -0.265 0.000 1.738 239 C CB -1.278 26.281 27.740 -0.302 0.000 1.987 239 C HN 0.706 nan 8.230 nan 0.000 0.492 240 A N 0.744 123.435 122.820 -0.214 0.000 1.933 240 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 240 A C 2.251 179.868 177.584 0.056 0.000 1.175 240 A CA 1.350 53.313 52.037 -0.124 0.000 0.628 240 A CB -0.467 18.402 19.000 -0.218 0.000 0.814 240 A HN 0.666 nan 8.150 nan 0.000 0.444 241 R N -1.049 119.428 120.500 -0.038 0.000 2.066 241 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 241 R C 2.310 178.453 176.300 -0.262 0.000 1.131 241 R CA 1.774 57.742 56.100 -0.220 0.000 0.955 241 R CB -0.899 29.062 30.300 -0.566 0.000 0.851 241 R HN 0.503 nan 8.270 nan 0.000 0.432 242 T N 1.629 116.022 114.554 -0.269 0.000 2.684 242 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 242 T C 1.948 176.521 174.700 -0.213 0.000 1.036 242 T CA 1.355 63.300 62.100 -0.259 0.000 1.148 242 T CB -0.167 68.534 68.868 -0.279 0.000 0.863 242 T HN 0.149 nan 8.240 nan 0.000 0.436 243 I N 0.763 121.204 120.570 -0.214 0.000 2.163 243 I HA -0.138 4.032 4.170 -0.001 0.000 0.240 243 I C 2.727 178.865 176.117 0.035 0.000 1.081 243 I CA 0.967 62.168 61.300 -0.166 0.000 1.353 243 I CB -0.348 37.450 38.000 -0.337 0.000 1.054 243 I HN 0.160 nan 8.210 nan 0.000 0.407 244 S N 0.815 116.578 115.700 0.106 0.000 2.382 244 S HA -0.154 4.316 4.470 -0.001 0.000 0.228 244 S C 1.905 176.637 174.600 0.220 0.000 1.027 244 S CA 1.096 59.447 58.200 0.253 0.000 0.991 244 S CB -0.367 63.050 63.200 0.363 0.000 0.823 244 S HN 0.270 nan 8.310 nan 0.000 0.469 245 L N 1.000 122.254 121.223 0.052 0.000 2.191 245 L HA -0.057 4.282 4.340 -0.001 0.000 0.212 245 L C 1.836 178.895 176.870 0.315 0.000 1.103 245 L CA 1.829 56.691 54.840 0.037 0.000 0.769 245 L CB -0.531 41.414 42.059 -0.190 0.000 0.908 245 L HN 0.257 nan 8.230 nan 0.000 0.438 246 H N -1.796 117.336 119.070 0.103 0.000 2.343 246 H HA -0.007 4.548 4.556 -0.001 0.000 0.303 246 H C 2.273 177.854 175.328 0.421 0.000 1.068 246 H CA 1.674 57.804 56.048 0.138 0.000 1.359 246 H CB 0.144 29.792 29.762 -0.189 0.000 1.402 246 H HN 0.525 nan 8.280 nan 0.000 0.515 247 S N -0.899 115.099 115.700 0.497 0.000 2.694 247 S HA -0.023 4.446 4.470 -0.001 0.000 0.225 247 S C 1.637 176.538 174.600 0.502 0.000 1.012 247 S CA 0.237 58.735 58.200 0.496 0.000 0.896 247 S CB 0.025 63.496 63.200 0.451 0.000 0.838 247 S HN 0.200 nan 8.310 nan 0.000 0.604 248 D N 0.806 121.509 120.400 0.504 0.000 2.158 248 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 248 D C 1.324 177.834 176.300 0.350 0.000 0.995 248 D CA 1.083 55.371 54.000 0.480 0.000 0.846 248 D CB -0.387 40.715 40.800 0.503 0.000 0.941 248 D HN 0.525 nan 8.370 nan 0.000 0.456 249 W N -0.001 121.368 121.300 0.115 0.000 2.468 249 W HA -0.118 4.541 4.660 -0.002 0.000 0.262 249 W C 1.517 177.843 176.519 -0.322 0.000 1.241 249 W CA 0.868 58.173 57.345 -0.067 0.000 1.232 249 W CB -0.276 29.094 29.460 -0.150 0.000 1.124 249 W HN -0.066 nan 8.180 nan 0.000 0.597 250 F N -2.324 117.759 119.950 0.222 0.000 2.553 250 F HA 0.141 4.668 4.527 -0.001 0.000 0.282 250 F C 1.913 177.637 175.800 -0.127 0.000 1.089 250 F CA 0.471 58.472 58.000 0.001 0.000 1.411 250 F CB -0.792 38.245 39.000 0.061 0.000 1.125 250 F HN -0.343 nan 8.300 nan 0.000 0.610 251 L N -0.260 121.031 121.223 0.113 0.000 2.179 251 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 251 L C 2.440 179.181 176.870 -0.216 0.000 1.096 251 L CA 1.024 55.797 54.840 -0.112 0.000 0.779 251 L CB -0.488 41.439 42.059 -0.219 0.000 0.922 251 L HN 0.206 nan 8.230 nan 0.000 0.443 252 Q N 0.397 120.185 119.800 -0.020 0.000 2.079 252 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 252 Q C -0.555 175.396 176.000 -0.081 0.000 0.974 252 Q CA 1.548 57.406 55.803 0.091 0.000 0.840 252 Q CB -0.464 28.377 28.738 0.171 0.000 0.898 252 Q HN 0.295 nan 8.270 nan 0.000 0.430 253 P HA -0.144 nan 4.420 nan 0.000 0.216 253 P C 0.911 178.073 177.300 -0.229 0.000 1.153 253 P CA 1.216 64.096 63.100 -0.368 0.000 0.848 253 P CB -0.005 31.283 31.700 -0.687 0.000 0.787 254 I N -2.740 117.685 120.570 -0.243 0.000 2.202 254 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 254 I C 1.991 177.922 176.117 -0.309 0.000 1.091 254 I CA 1.633 62.761 61.300 -0.286 0.000 1.368 254 I CB -0.465 37.288 38.000 -0.412 0.000 1.058 254 I HN -0.052 nan 8.210 nan 0.000 0.410 255 Y N 0.248 120.457 120.300 -0.151 0.000 2.476 255 Y HA 0.004 4.553 4.550 -0.001 0.000 0.283 255 Y C 2.085 177.995 175.900 0.017 0.000 1.109 255 Y CA 0.643 58.700 58.100 -0.072 0.000 1.246 255 Y CB 0.119 38.499 38.460 -0.135 0.000 1.068 255 Y HN 0.183 nan 8.280 nan 0.000 0.552 256 Q N -1.524 118.368 119.800 0.153 0.000 2.164 256 Q HA 0.286 4.625 4.340 -0.001 0.000 0.226 256 Q C 1.026 177.056 176.000 0.050 0.000 0.813 256 Q CA 0.442 56.321 55.803 0.126 0.000 0.978 256 Q CB 1.468 30.311 28.738 0.175 0.000 1.149 256 Q HN 0.395 nan 8.270 nan 0.000 0.489 257 G N 2.110 110.907 108.800 -0.005 0.000 2.149 257 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.235 257 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.235 257 G C 0.003 174.876 174.900 -0.044 0.000 1.018 257 G CA 0.422 45.504 45.100 -0.031 0.000 0.728 257 G HN 0.494 nan 8.290 nan 0.000 0.508 258 S N -1.811 113.837 115.700 -0.086 0.000 2.578 258 S HA 0.643 5.112 4.470 -0.001 0.000 0.272 258 S C -0.777 173.729 174.600 -0.157 0.000 1.145 258 S CA -1.118 57.039 58.200 -0.071 0.000 0.835 258 S CB 1.397 64.613 63.200 0.026 0.000 1.104 258 S HN 0.709 nan 8.310 nan 0.000 0.458 259 Y N 1.272 121.490 120.300 -0.137 0.000 2.304 259 Y HA 0.439 4.989 4.550 -0.001 0.000 0.327 259 Y C -2.247 173.623 175.900 -0.050 0.000 1.209 259 Y CA -1.495 56.448 58.100 -0.261 0.000 1.299 259 Y CB 0.554 38.761 38.460 -0.421 0.000 1.249 259 Y HN 0.442 nan 8.280 nan 0.000 0.519 260 P HA -0.059 nan 4.420 nan 0.000 0.261 260 P C 0.102 177.556 177.300 0.257 0.000 1.203 260 P CA 0.260 63.527 63.100 0.278 0.000 0.767 260 P CB 0.781 32.678 31.700 0.329 0.000 0.785 261 Q N 5.147 125.105 119.800 0.262 0.000 2.045 261 Q HA -0.150 4.189 4.340 -0.001 0.000 0.206 261 Q C 0.467 176.605 176.000 0.230 0.000 0.991 261 Q CA 1.524 57.459 55.803 0.219 0.000 0.851 261 Q CB -0.871 27.978 28.738 0.184 0.000 0.911 261 Q HN 0.523 nan 8.270 nan 0.000 0.418 262 F N -1.095 118.904 119.950 0.081 0.000 2.506 262 F HA 0.315 4.841 4.527 -0.001 0.000 0.351 262 F C 0.925 176.749 175.800 0.040 0.000 1.136 262 F CA -0.123 57.907 58.000 0.049 0.000 1.298 262 F CB 0.349 39.350 39.000 0.003 0.000 1.145 262 F HN 0.223 nan 8.300 nan 0.000 0.593 263 L N 0.579 121.541 121.223 -0.434 0.000 2.129 263 L HA -0.335 4.005 4.340 -0.001 0.000 0.483 263 L C 1.645 178.314 176.870 -0.335 0.000 0.714 263 L CA 0.929 55.335 54.840 -0.723 0.000 3.307 263 L CB -1.685 39.822 42.059 -0.920 0.000 0.592 263 L HN 0.602 nan 8.230 nan 0.000 0.792 264 V N 0.646 120.576 119.914 0.027 0.000 2.295 264 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 264 V C 1.996 178.169 176.094 0.132 0.000 1.049 264 V CA 2.634 65.053 62.300 0.199 0.000 1.024 264 V CB -0.429 31.504 31.823 0.183 0.000 0.648 264 V HN 0.448 nan 8.190 nan 0.000 0.447 265 D N -1.122 119.337 120.400 0.099 0.000 2.117 265 D HA -0.205 4.434 4.640 -0.001 0.000 0.197 265 D C 1.839 178.185 176.300 0.077 0.000 0.987 265 D CA 1.200 55.256 54.000 0.092 0.000 0.829 265 D CB -0.390 40.477 40.800 0.112 0.000 0.961 265 D HN 0.607 nan 8.370 nan 0.000 0.460 266 W N 0.875 122.080 121.300 -0.159 0.000 2.335 266 W HA -0.256 4.404 4.660 -0.000 0.000 0.311 266 W C 1.560 178.012 176.519 -0.112 0.000 1.213 266 W CA 0.998 58.212 57.345 -0.218 0.000 1.274 266 W CB -0.404 28.783 29.460 -0.455 0.000 1.148 266 W HN -0.078 nan 8.180 nan 0.000 0.498 267 F N 0.816 120.847 119.950 0.134 0.000 2.259 267 F HA -0.012 4.514 4.527 -0.002 0.000 0.298 267 F C 2.702 178.484 175.800 -0.030 0.000 1.088 267 F CA 1.378 59.404 58.000 0.043 0.000 1.358 267 F CB -1.629 37.411 39.000 0.066 0.000 1.040 267 F HN -0.111 nan 8.300 nan 0.000 0.505 268 A N -0.066 122.847 122.820 0.156 0.000 1.933 268 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 268 A C 2.186 179.768 177.584 -0.003 0.000 1.175 268 A CA 1.463 53.539 52.037 0.066 0.000 0.628 268 A CB -0.511 18.520 19.000 0.052 0.000 0.814 268 A HN 0.205 nan 8.150 nan 0.000 0.444 269 E N 0.103 120.265 120.200 -0.065 0.000 2.209 269 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 269 E C 1.540 178.065 176.600 -0.124 0.000 0.993 269 E CA 1.139 57.458 56.400 -0.135 0.000 0.819 269 E CB -0.284 29.251 29.700 -0.276 0.000 0.745 269 E HN 0.797 nan 8.360 nan 0.000 0.477 270 Q N -0.815 118.932 119.800 -0.090 0.000 2.246 270 Q HA 0.207 4.547 4.340 -0.001 0.000 0.202 270 Q C 0.607 176.592 176.000 -0.025 0.000 0.883 270 Q CA 0.322 56.094 55.803 -0.051 0.000 0.952 270 Q CB 0.709 29.449 28.738 0.002 0.000 1.078 270 Q HN 0.328 nan 8.270 nan 0.000 0.493 271 G N 0.543 109.331 108.800 -0.020 0.000 2.143 271 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.248 271 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.248 271 G C 0.031 174.919 174.900 -0.019 0.000 0.991 271 G CA 0.185 45.273 45.100 -0.020 0.000 0.689 271 G HN 0.488 nan 8.290 nan 0.000 0.522 272 A N -0.158 122.664 122.820 0.003 0.000 2.337 272 A HA 0.987 5.306 4.320 -0.001 0.000 0.329 272 A C 0.299 177.892 177.584 0.016 0.000 1.146 272 A CA 0.555 52.578 52.037 -0.023 0.000 0.800 272 A CB 1.466 20.415 19.000 -0.086 0.000 1.220 272 A HN 1.793 nan 8.150 nan 0.000 0.472 273 T N -1.168 113.372 114.554 -0.024 0.000 2.909 273 T HA 0.578 4.927 4.350 -0.001 0.000 0.299 273 T C -0.587 174.065 174.700 -0.080 0.000 1.073 273 T CA -0.647 61.441 62.100 -0.021 0.000 0.999 273 T CB 0.981 69.833 68.868 -0.026 0.000 1.098 273 T HN 0.673 nan 8.240 nan 0.000 0.477 274 V N 4.311 124.149 119.914 -0.126 0.000 2.521 274 V HA 0.288 4.407 4.120 -0.001 0.000 0.286 274 V C -1.472 174.449 176.094 -0.288 0.000 1.034 274 V CA -1.367 60.766 62.300 -0.278 0.000 1.045 274 V CB 0.320 31.817 31.823 -0.544 0.000 0.974 274 V HN 0.833 nan 8.190 nan 0.000 0.480 275 P HA 0.220 nan 4.420 nan 0.000 0.226 275 P C -0.125 177.030 177.300 -0.243 0.000 1.783 275 P CA -0.000 62.997 63.100 -0.171 0.000 0.980 275 P CB -0.128 31.546 31.700 -0.043 0.000 1.967 276 I N 1.437 121.824 120.570 -0.305 0.000 2.471 276 I HA 0.076 4.245 4.170 -0.001 0.000 0.286 276 I C 0.989 177.112 176.117 0.009 0.000 1.079 276 I CA 0.076 61.257 61.300 -0.197 0.000 1.398 276 I CB 0.355 38.280 38.000 -0.126 0.000 1.403 276 I HN 0.103 nan 8.210 nan 0.000 0.530 277 Q N 4.790 124.660 119.800 0.117 0.000 2.301 277 Q HA 0.305 4.645 4.340 -0.001 0.000 0.267 277 Q C -0.989 175.063 176.000 0.087 0.000 1.035 277 Q CA -1.130 54.729 55.803 0.092 0.000 0.856 277 Q CB 1.845 30.646 28.738 0.105 0.000 1.337 277 Q HN 0.453 nan 8.270 nan 0.000 0.450 278 D N 0.506 120.941 120.400 0.058 0.000 2.583 278 D HA 0.030 4.669 4.640 -0.001 0.000 0.232 278 D C 1.095 177.428 176.300 0.055 0.000 1.128 278 D CA 1.816 55.845 54.000 0.050 0.000 0.859 278 D CB 0.722 41.544 40.800 0.036 0.000 1.169 278 D HN 0.897 nan 8.370 nan 0.000 0.481 279 G N 3.142 111.973 108.800 0.052 0.000 2.268 279 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.240 279 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.240 279 G C 1.026 175.960 174.900 0.058 0.000 1.010 279 G CA 0.442 45.570 45.100 0.047 0.000 0.618 279 G HN 0.484 nan 8.290 nan 0.000 0.516 280 D N 0.607 121.061 120.400 0.091 0.000 2.103 280 D HA -0.112 4.527 4.640 -0.001 0.000 0.190 280 D C 2.701 179.051 176.300 0.083 0.000 0.997 280 D CA 1.779 55.849 54.000 0.116 0.000 0.833 280 D CB -0.237 40.724 40.800 0.268 0.000 0.961 280 D HN 0.365 nan 8.370 nan 0.000 0.447 281 M N 0.775 120.430 119.600 0.092 0.000 2.202 281 M HA -0.112 4.367 4.480 -0.001 0.000 0.262 281 M C 1.456 177.763 176.300 0.011 0.000 1.063 281 M CA 1.114 56.439 55.300 0.041 0.000 1.097 281 M CB -0.883 31.741 32.600 0.039 0.000 1.382 281 M HN 0.002 nan 8.290 nan 0.000 0.413 282 D N 0.337 120.750 120.400 0.021 0.000 2.144 282 D HA -0.036 4.603 4.640 -0.001 0.000 0.200 282 D C 2.222 178.525 176.300 0.005 0.000 0.978 282 D CA 1.012 55.019 54.000 0.012 0.000 0.833 282 D CB -0.048 40.763 40.800 0.017 0.000 0.961 282 D HN 0.365 nan 8.370 nan 0.000 0.470 283 I N 0.892 121.469 120.570 0.011 0.000 2.142 283 I HA -0.228 3.942 4.170 -0.001 0.000 0.240 283 I C 2.397 178.515 176.117 0.001 0.000 1.078 283 I CA 0.797 62.101 61.300 0.007 0.000 1.343 283 I CB -0.150 37.859 38.000 0.014 0.000 1.046 283 I HN -0.069 nan 8.210 nan 0.000 0.405 284 I N 0.769 121.335 120.570 -0.007 0.000 2.423 284 I HA -0.208 3.962 4.170 -0.001 0.000 0.254 284 I C 2.298 178.399 176.117 -0.027 0.000 1.151 284 I CA 1.388 62.681 61.300 -0.011 0.000 1.421 284 I CB -0.773 37.180 38.000 -0.078 0.000 1.079 284 I HN 0.278 nan 8.210 nan 0.000 0.431 285 G N 0.389 109.165 108.800 -0.039 0.000 2.956 285 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.207 285 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.207 285 G C 0.499 175.372 174.900 -0.046 0.000 1.162 285 G CA -0.188 44.880 45.100 -0.053 0.000 0.796 285 G HN 0.245 nan 8.290 nan 0.000 0.527 286 E N 1.486 121.667 120.200 -0.031 0.000 2.529 286 E HA 0.140 4.490 4.350 -0.001 0.000 0.259 286 E C -2.102 174.466 176.600 -0.052 0.000 0.966 286 E CA -1.461 54.917 56.400 -0.036 0.000 0.937 286 E CB 0.445 30.115 29.700 -0.050 0.000 0.923 286 E HN 0.064 nan 8.360 nan 0.000 0.468 287 P HA 0.110 nan 4.420 nan 0.000 0.268 287 P C -0.780 176.497 177.300 -0.038 0.000 1.204 287 P CA 0.258 63.339 63.100 -0.033 0.000 0.768 287 P CB 0.306 32.010 31.700 0.006 0.000 0.842 288 I N -1.044 119.500 120.570 -0.044 0.000 2.846 288 I HA 0.466 4.635 4.170 -0.001 0.000 0.307 288 I C 0.212 176.364 176.117 0.059 0.000 1.053 288 I CA -0.833 60.459 61.300 -0.012 0.000 1.050 288 I CB 2.290 40.287 38.000 -0.005 0.000 1.239 288 I HN 0.066 nan 8.210 nan 0.000 0.439 289 D N 3.504 123.940 120.400 0.061 0.000 2.249 289 D HA 0.063 4.703 4.640 -0.001 0.000 0.205 289 D C 0.647 177.054 176.300 0.177 0.000 0.962 289 D CA 1.377 55.441 54.000 0.107 0.000 0.860 289 D CB 0.362 41.209 40.800 0.079 0.000 0.955 289 D HN 0.617 nan 8.370 nan 0.000 0.505 290 M N -0.424 119.296 119.600 0.201 0.000 3.493 290 M HA 0.346 4.825 4.480 -0.001 0.000 0.300 290 M C -2.001 174.460 176.300 0.267 0.000 1.288 290 M CA -0.980 54.488 55.300 0.279 0.000 0.867 290 M CB 1.875 34.713 32.600 0.397 0.000 1.735 290 M HN -0.122 nan 8.290 nan 0.000 0.518 291 I N -1.146 119.602 120.570 0.297 0.000 2.994 291 I HA 0.947 5.116 4.170 -0.001 0.000 0.306 291 I C -0.350 175.922 176.117 0.258 0.000 1.195 291 I CA -0.820 60.629 61.300 0.247 0.000 1.001 291 I CB 2.449 40.591 38.000 0.235 0.000 1.244 291 I HN 0.863 nan 8.210 nan 0.000 0.437 292 G N 4.590 113.505 108.800 0.192 0.000 2.388 292 G HA2 0.673 4.632 3.960 -0.001 0.000 0.330 292 G HA3 0.673 4.632 3.960 -0.001 0.000 0.330 292 G C -0.864 174.112 174.900 0.126 0.000 1.142 292 G CA -0.536 44.653 45.100 0.150 0.000 0.908 292 G HN 0.416 nan 8.290 nan 0.000 0.473 293 I N 1.945 122.582 120.570 0.111 0.000 2.406 293 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 293 I C -0.946 175.214 176.117 0.072 0.000 0.999 293 I CA -1.284 60.083 61.300 0.111 0.000 1.124 293 I CB 1.790 39.862 38.000 0.119 0.000 1.289 293 I HN 0.306 nan 8.210 nan 0.000 0.441 294 N N 6.467 125.206 118.700 0.066 0.000 2.446 294 N HA 0.345 5.084 4.740 -0.001 0.000 0.265 294 N C -1.239 174.271 175.510 -0.001 0.000 0.975 294 N CA -0.329 52.705 53.050 -0.027 0.000 0.928 294 N CB 1.957 40.419 38.487 -0.041 0.000 1.160 294 N HN 0.485 nan 8.380 nan 0.000 0.495 295 Y N 1.954 122.114 120.300 -0.232 0.000 2.442 295 Y HA 0.386 4.935 4.550 -0.001 0.000 0.344 295 Y C -0.787 174.969 175.900 -0.240 0.000 0.976 295 Y CA -0.508 57.512 58.100 -0.133 0.000 1.040 295 Y CB 1.059 39.538 38.460 0.031 0.000 1.228 295 Y HN 0.474 nan 8.280 nan 0.000 0.451 296 Y N 1.512 121.452 120.300 -0.601 0.000 2.731 296 Y HA 0.385 4.934 4.550 -0.001 0.000 0.269 296 Y C 0.711 176.387 175.900 -0.374 0.000 1.156 296 Y CA 0.413 58.368 58.100 -0.242 0.000 1.191 296 Y CB 0.827 39.257 38.460 -0.049 0.000 1.382 296 Y HN 0.512 nan 8.280 nan 0.000 0.477 297 S N -0.506 114.847 115.700 -0.579 0.000 2.705 297 S HA 0.711 5.181 4.470 -0.001 0.000 0.280 297 S C -1.546 172.959 174.600 -0.157 0.000 1.174 297 S CA -0.630 57.437 58.200 -0.222 0.000 0.823 297 S CB 1.414 64.598 63.200 -0.026 0.000 1.162 297 S HN 0.104 nan 8.310 nan 0.000 0.487 298 M N 2.101 121.771 119.600 0.116 0.000 2.593 298 M HA 0.642 5.122 4.480 -0.001 0.000 0.290 298 M C -1.356 175.005 176.300 0.102 0.000 1.244 298 M CA -0.387 55.044 55.300 0.218 0.000 0.857 298 M CB 2.051 34.885 32.600 0.390 0.000 1.738 298 M HN 0.874 nan 8.290 nan 0.000 0.461 299 S N 1.407 117.133 115.700 0.043 0.000 2.618 299 S HA 0.806 5.275 4.470 -0.001 0.000 0.277 299 S C -1.529 173.057 174.600 -0.023 0.000 1.138 299 S CA -0.781 57.417 58.200 -0.003 0.000 0.844 299 S CB 1.989 65.152 63.200 -0.063 0.000 1.127 299 S HN 0.497 nan 8.310 nan 0.000 0.474 300 V N 2.533 122.447 119.914 0.001 0.000 2.357 300 V HA 0.568 4.687 4.120 -0.001 0.000 0.284 300 V C -0.898 175.195 176.094 -0.002 0.000 1.018 300 V CA -0.559 61.754 62.300 0.022 0.000 0.841 300 V CB 0.919 32.809 31.823 0.111 0.000 0.991 300 V HN 0.900 nan 8.190 nan 0.000 0.437 301 N N 3.583 122.265 118.700 -0.030 0.000 2.381 301 N HA 0.826 5.565 4.740 -0.001 0.000 0.294 301 N C -0.654 174.855 175.510 -0.002 0.000 1.216 301 N CA -0.985 52.036 53.050 -0.048 0.000 0.803 301 N CB 1.985 40.411 38.487 -0.102 0.000 1.372 301 N HN 0.779 nan 8.380 nan 0.000 0.500 302 R N -0.660 119.831 120.500 -0.016 0.000 2.774 302 R HA 0.507 4.846 4.340 -0.001 0.000 0.272 302 R C -1.338 174.992 176.300 0.050 0.000 1.000 302 R CA -0.794 55.327 56.100 0.036 0.000 0.906 302 R CB 0.765 31.076 30.300 0.018 0.000 1.227 302 R HN 0.364 nan 8.270 nan 0.000 0.468 303 F N 2.446 122.373 119.950 -0.039 0.000 2.529 303 F HA 0.355 4.881 4.527 -0.002 0.000 0.365 303 F C -0.632 175.158 175.800 -0.016 0.000 1.102 303 F CA 0.015 57.996 58.000 -0.032 0.000 1.271 303 F CB 0.750 39.742 39.000 -0.012 0.000 1.120 303 F HN 0.693 nan 8.300 nan 0.000 0.579 304 N N 7.158 125.373 118.700 -0.809 0.000 2.616 304 N HA 0.271 5.010 4.740 -0.001 0.000 0.281 304 N C -2.538 172.564 175.510 -0.680 0.000 1.145 304 N CA -1.669 50.940 53.050 -0.735 0.000 0.919 304 N CB 2.087 40.385 38.487 -0.315 0.000 1.509 304 N HN 0.161 nan 8.380 nan 0.000 0.537 305 P HA -0.077 nan 4.420 nan 0.000 0.218 305 P C 0.100 177.349 177.300 -0.086 0.000 1.146 305 P CA 1.409 64.358 63.100 -0.253 0.000 0.813 305 P CB 0.416 32.032 31.700 -0.140 0.000 0.778 306 E N -1.350 118.781 120.200 -0.116 0.000 2.481 306 E HA 0.218 4.567 4.350 -0.001 0.000 0.198 306 E C 0.549 177.135 176.600 -0.024 0.000 1.027 306 E CA -0.253 56.120 56.400 -0.045 0.000 0.900 306 E CB 0.156 29.827 29.700 -0.048 0.000 0.993 306 E HN 0.078 nan 8.360 nan 0.000 0.482 307 A N 1.906 124.698 122.820 -0.048 0.000 3.004 307 A HA 0.508 4.827 4.320 -0.001 0.000 0.286 307 A C 0.827 178.427 177.584 0.027 0.000 1.632 307 A CA 0.467 52.490 52.037 -0.023 0.000 1.339 307 A CB -0.912 18.048 19.000 -0.067 0.000 1.136 307 A HN 0.214 nan 8.150 nan 0.000 0.577 308 G N 0.580 109.429 108.800 0.082 0.000 2.804 308 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.230 308 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.230 308 G C 0.295 175.337 174.900 0.235 0.000 1.386 308 G CA 0.117 45.320 45.100 0.172 0.000 0.875 308 G HN 1.720 nan 8.290 nan 0.000 0.557 309 F N -1.905 118.127 119.950 0.137 0.000 2.641 309 F HA 0.406 4.932 4.527 -0.001 0.000 0.298 309 F C 1.872 177.909 175.800 0.395 0.000 1.146 309 F CA 0.983 59.117 58.000 0.224 0.000 1.464 309 F CB -0.248 38.865 39.000 0.188 0.000 1.101 309 F HN 0.263 nan 8.300 nan 0.000 0.585 310 L N 0.580 121.627 121.223 -0.293 0.000 2.693 310 L HA 0.236 4.576 4.340 -0.001 0.000 0.235 310 L C 0.682 177.503 176.870 -0.081 0.000 1.127 310 L CA 0.135 54.763 54.840 -0.355 0.000 0.914 310 L CB -1.074 40.577 42.059 -0.681 0.000 1.193 310 L HN 0.271 nan 8.230 nan 0.000 0.502 311 Q N -0.181 119.679 119.800 0.100 0.000 2.439 311 Q HA -0.223 4.116 4.340 -0.001 0.000 0.325 311 Q C 0.157 176.185 176.000 0.046 0.000 1.372 311 Q CA 0.755 56.639 55.803 0.136 0.000 0.909 311 Q CB -1.863 27.134 28.738 0.432 0.000 1.167 311 Q HN 0.295 nan 8.270 nan 0.000 0.418 312 S N 0.144 115.809 115.700 -0.060 0.000 2.774 312 S HA 0.308 4.777 4.470 -0.001 0.000 0.297 312 S C -0.863 173.684 174.600 -0.089 0.000 1.143 312 S CA -0.689 57.461 58.200 -0.084 0.000 1.090 312 S CB 1.349 64.453 63.200 -0.159 0.000 1.019 312 S HN 0.358 nan 8.310 nan 0.000 0.482 313 E N 3.309 123.457 120.200 -0.087 0.000 2.227 313 E HA 0.209 4.558 4.350 -0.001 0.000 0.282 313 E C -0.484 176.064 176.600 -0.087 0.000 1.015 313 E CA -0.351 55.995 56.400 -0.088 0.000 0.823 313 E CB 0.797 30.431 29.700 -0.109 0.000 1.081 313 E HN 0.675 nan 8.360 nan 0.000 0.396 314 E N 4.322 124.477 120.200 -0.074 0.000 2.229 314 E HA 0.182 4.531 4.350 -0.001 0.000 0.283 314 E C -0.797 175.762 176.600 -0.069 0.000 1.030 314 E CA -0.740 55.620 56.400 -0.067 0.000 0.836 314 E CB 0.698 30.367 29.700 -0.052 0.000 1.068 314 E HN 0.405 nan 8.360 nan 0.000 0.401 315 I N 4.044 124.568 120.570 -0.075 0.000 2.365 315 I HA 0.060 4.230 4.170 -0.001 0.000 0.291 315 I C 0.612 176.709 176.117 -0.033 0.000 1.004 315 I CA 0.001 61.241 61.300 -0.101 0.000 1.311 315 I CB 1.068 38.952 38.000 -0.194 0.000 1.401 315 I HN 0.460 nan 8.210 nan 0.000 0.491 316 N N 6.066 124.748 118.700 -0.029 0.000 2.415 316 N HA 0.073 4.813 4.740 -0.001 0.000 0.250 316 N C 0.654 176.179 175.510 0.024 0.000 1.127 316 N CA -0.426 52.630 53.050 0.010 0.000 0.945 316 N CB 0.464 38.957 38.487 0.009 0.000 1.196 316 N HN 0.513 nan 8.380 nan 0.000 0.499 317 M N 2.273 121.905 119.600 0.052 0.000 2.659 317 M HA 0.100 4.579 4.480 -0.001 0.000 0.243 317 M C 1.432 177.773 176.300 0.068 0.000 1.111 317 M CA 0.408 55.754 55.300 0.077 0.000 1.070 317 M CB -0.909 31.749 32.600 0.097 0.000 1.525 317 M HN 0.813 nan 8.290 nan 0.000 0.517 318 G N 1.074 109.908 108.800 0.057 0.000 2.157 318 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.248 318 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.248 318 G C 0.160 175.095 174.900 0.058 0.000 0.979 318 G CA -0.216 44.915 45.100 0.052 0.000 0.650 318 G HN 0.426 nan 8.290 nan 0.000 0.529 319 L N 1.922 123.187 121.223 0.070 0.000 2.439 319 L HA 0.337 4.676 4.340 -0.001 0.000 0.269 319 L C -0.877 176.040 176.870 0.079 0.000 1.179 319 L CA -1.631 53.255 54.840 0.078 0.000 0.828 319 L CB 0.133 42.250 42.059 0.096 0.000 1.106 319 L HN 0.042 nan 8.230 nan 0.000 0.467 320 P HA 0.131 nan 4.420 nan 0.000 0.269 320 P C -0.760 176.597 177.300 0.094 0.000 1.215 320 P CA -0.160 62.983 63.100 0.072 0.000 0.780 320 P CB 1.147 32.886 31.700 0.065 0.000 0.898 321 V N -1.220 118.739 119.914 0.076 0.000 3.046 321 V HA 0.699 4.819 4.120 -0.001 0.000 0.316 321 V C 0.497 176.610 176.094 0.032 0.000 1.104 321 V CA -0.736 61.616 62.300 0.086 0.000 1.006 321 V CB 1.071 32.941 31.823 0.077 0.000 1.058 321 V HN 0.747 nan 8.190 nan 0.000 0.440 322 T N -1.397 113.157 114.554 0.000 0.000 2.732 322 T HA 0.231 4.580 4.350 -0.001 0.000 0.287 322 T C 0.510 175.091 174.700 -0.198 0.000 0.993 322 T CA 0.261 62.286 62.100 -0.124 0.000 0.966 322 T CB 0.307 69.030 68.868 -0.242 0.000 1.047 322 T HN 0.729 nan 8.240 nan 0.000 0.527 323 D N -0.495 119.744 120.400 -0.269 0.000 2.371 323 D HA 0.057 4.697 4.640 -0.001 0.000 0.221 323 D C 1.307 177.418 176.300 -0.315 0.000 0.986 323 D CA 0.375 54.226 54.000 -0.249 0.000 0.899 323 D CB -0.158 40.506 40.800 -0.227 0.000 0.902 323 D HN 0.563 nan 8.370 nan 0.000 0.530 324 I N -1.036 119.246 120.570 -0.480 0.000 3.956 324 I HA 0.127 4.297 4.170 -0.001 0.000 0.333 324 I C 0.968 176.810 176.117 -0.459 0.000 1.302 324 I CA 0.369 61.332 61.300 -0.560 0.000 1.122 324 I CB 0.335 37.767 38.000 -0.947 0.000 1.013 324 I HN 0.085 nan 8.210 nan 0.000 0.405 325 G N 0.319 108.940 108.800 -0.297 0.000 2.144 325 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 325 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 325 G C -0.427 174.593 174.900 0.200 0.000 0.988 325 G CA -0.351 44.726 45.100 -0.039 0.000 0.659 325 G HN 0.229 nan 8.290 nan 0.000 0.522 326 W N 1.400 122.707 121.300 0.013 0.000 2.433 326 W HA 0.557 5.216 4.660 -0.001 0.000 0.315 326 W C -1.886 174.681 176.519 0.079 0.000 1.087 326 W CA -3.453 53.918 57.345 0.043 0.000 1.205 326 W CB 0.496 29.982 29.460 0.044 0.000 1.288 326 W HN 0.021 nan 8.180 nan 0.000 0.504 327 P HA 0.093 nan 4.420 nan 0.000 0.271 327 P C -0.365 177.115 177.300 0.300 0.000 1.218 327 P CA 0.024 63.266 63.100 0.238 0.000 0.780 327 P CB 1.593 33.399 31.700 0.176 0.000 0.901 328 V N -0.122 119.966 119.914 0.290 0.000 2.370 328 V HA 0.555 4.674 4.120 -0.001 0.000 0.279 328 V C -0.210 176.029 176.094 0.243 0.000 1.029 328 V CA -0.400 62.115 62.300 0.358 0.000 0.870 328 V CB 0.871 32.930 31.823 0.393 0.000 0.984 328 V HN 0.682 nan 8.190 nan 0.000 0.451 329 E N 3.586 123.942 120.200 0.260 0.000 2.738 329 E HA 0.245 4.594 4.350 -0.001 0.000 0.347 329 E C 0.801 177.508 176.600 0.177 0.000 1.077 329 E CA 0.428 56.933 56.400 0.175 0.000 0.755 329 E CB 1.338 31.153 29.700 0.192 0.000 1.576 329 E HN 1.009 nan 8.360 nan 0.000 0.379 330 S N 3.622 119.274 115.700 -0.082 0.000 2.442 330 S HA -0.255 4.214 4.470 -0.001 0.000 0.236 330 S C 1.827 176.324 174.600 -0.172 0.000 1.007 330 S CA 1.028 58.990 58.200 -0.395 0.000 0.965 330 S CB -0.353 62.332 63.200 -0.858 0.000 0.773 330 S HN 0.673 nan 8.310 nan 0.000 0.504 331 R N 1.374 121.841 120.500 -0.055 0.000 2.159 331 R HA -0.005 4.334 4.340 -0.001 0.000 0.237 331 R C 2.293 178.581 176.300 -0.020 0.000 1.131 331 R CA 1.438 57.535 56.100 -0.005 0.000 0.982 331 R CB -1.553 28.778 30.300 0.052 0.000 0.868 331 R HN 0.442 nan 8.270 nan 0.000 0.453 332 G N 1.924 110.748 108.800 0.040 0.000 2.442 332 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 332 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 332 G C 1.452 176.023 174.900 -0.549 0.000 1.141 332 G CA 0.636 45.719 45.100 -0.028 0.000 0.763 332 G HN 0.268 nan 8.290 nan 0.000 0.554 333 L N -0.993 119.731 121.223 -0.832 0.000 2.056 333 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 333 L C 2.585 179.220 176.870 -0.392 0.000 1.078 333 L CA 1.544 55.845 54.840 -0.899 0.000 0.749 333 L CB -0.276 41.397 42.059 -0.642 0.000 0.901 333 L HN 0.376 nan 8.230 nan 0.000 0.433 334 Y N 0.859 120.953 120.300 -0.344 0.000 2.200 334 Y HA -0.237 4.312 4.550 -0.001 0.000 0.290 334 Y C 2.552 178.322 175.900 -0.217 0.000 1.137 334 Y CA 1.588 59.573 58.100 -0.192 0.000 1.163 334 Y CB -0.052 38.340 38.460 -0.113 0.000 0.988 334 Y HN 0.187 nan 8.280 nan 0.000 0.518 335 E N -0.378 119.559 120.200 -0.438 0.000 2.051 335 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 335 E C 2.426 178.408 176.600 -1.030 0.000 0.991 335 E CA 1.381 57.342 56.400 -0.732 0.000 0.799 335 E CB -0.922 28.261 29.700 -0.861 0.000 0.748 335 E HN 0.428 nan 8.360 nan 0.000 0.449 336 V N 1.047 120.291 119.914 -1.117 0.000 2.667 336 V HA -0.148 3.972 4.120 -0.001 0.000 0.252 336 V C 2.279 178.202 176.094 -0.285 0.000 1.065 336 V CA 0.874 62.724 62.300 -0.750 0.000 1.083 336 V CB -0.248 31.331 31.823 -0.408 0.000 0.692 336 V HN 0.169 nan 8.190 nan 0.000 0.468 337 L N -0.690 120.350 121.223 -0.305 0.000 2.083 337 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 337 L C 2.420 179.124 176.870 -0.277 0.000 1.083 337 L CA 2.058 56.761 54.840 -0.227 0.000 0.752 337 L CB -0.617 41.301 42.059 -0.236 0.000 0.899 337 L HN 0.425 nan 8.230 nan 0.000 0.433 338 H N -2.346 116.515 119.070 -0.348 0.000 2.395 338 H HA -0.198 4.358 4.556 -0.001 0.000 0.299 338 H C 1.911 177.126 175.328 -0.187 0.000 1.070 338 H CA 1.774 57.640 56.048 -0.304 0.000 1.356 338 H CB -0.001 29.513 29.762 -0.414 0.000 1.401 338 H HN 0.251 nan 8.280 nan 0.000 0.524 339 Y N 1.026 121.224 120.300 -0.170 0.000 2.165 339 Y HA -0.223 4.326 4.550 -0.001 0.000 0.286 339 Y C 1.836 177.686 175.900 -0.083 0.000 1.155 339 Y CA 1.385 59.438 58.100 -0.079 0.000 1.164 339 Y CB -0.442 38.005 38.460 -0.022 0.000 0.978 339 Y HN 0.120 nan 8.280 nan 0.000 0.513 340 L N 0.518 121.737 121.223 -0.006 0.000 2.450 340 L HA -0.212 4.127 4.340 -0.001 0.000 0.224 340 L C 2.014 178.784 176.870 -0.167 0.000 1.149 340 L CA 0.617 55.440 54.840 -0.027 0.000 0.816 340 L CB -0.512 41.618 42.059 0.120 0.000 0.932 340 L HN 0.309 nan 8.230 nan 0.000 0.449 341 Q N 0.809 120.479 119.800 -0.216 0.000 2.437 341 Q HA -0.170 4.170 4.340 -0.001 0.000 0.210 341 Q C 1.958 177.787 176.000 -0.285 0.000 0.972 341 Q CA 0.866 56.539 55.803 -0.216 0.000 0.903 341 Q CB -0.252 28.371 28.738 -0.192 0.000 0.967 341 Q HN 0.658 nan 8.270 nan 0.000 0.486 342 K N -0.798 119.326 120.400 -0.460 0.000 2.360 342 K HA -0.152 4.167 4.320 -0.001 0.000 0.201 342 K C 0.542 176.803 176.600 -0.564 0.000 1.046 342 K CA 1.145 57.098 56.287 -0.558 0.000 0.940 342 K CB -0.202 31.819 32.500 -0.798 0.000 0.748 342 K HN 0.161 nan 8.250 nan 0.000 0.465 343 Y N 1.170 121.320 120.300 -0.249 0.000 2.468 343 Y HA 0.300 4.849 4.550 -0.001 0.000 0.268 343 Y C 1.070 176.772 175.900 -0.330 0.000 1.177 343 Y CA 0.097 57.989 58.100 -0.348 0.000 1.265 343 Y CB 0.539 38.606 38.460 -0.655 0.000 1.103 343 Y HN 0.378 nan 8.280 nan 0.000 0.522 344 G N 0.830 109.549 108.800 -0.134 0.000 2.603 344 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.686 344 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.686 344 G C -0.725 174.117 174.900 -0.096 0.000 1.286 344 G CA -0.901 44.143 45.100 -0.094 0.000 0.871 344 G HN 0.175 nan 8.290 nan 0.000 0.568 345 N N 0.816 119.477 118.700 -0.065 0.000 3.050 345 N HA 0.272 5.011 4.740 -0.001 0.000 0.289 345 N C 1.084 176.628 175.510 0.057 0.000 1.209 345 N CA 0.022 53.025 53.050 -0.078 0.000 1.154 345 N CB -0.888 37.501 38.487 -0.165 0.000 1.444 345 N HN 0.787 nan 8.380 nan 0.000 0.529 346 I N -2.028 118.558 120.570 0.026 0.000 2.823 346 I HA 0.319 4.488 4.170 -0.001 0.000 0.290 346 I C -0.074 176.127 176.117 0.139 0.000 1.091 346 I CA -0.733 60.622 61.300 0.092 0.000 1.365 346 I CB 0.575 38.600 38.000 0.041 0.000 1.427 346 I HN -0.040 nan 8.210 nan 0.000 0.583 347 D N 4.921 125.419 120.400 0.163 0.000 2.401 347 D HA 0.436 5.075 4.640 -0.001 0.000 0.254 347 D C -0.319 176.070 176.300 0.149 0.000 1.192 347 D CA 0.545 54.627 54.000 0.136 0.000 0.885 347 D CB 0.716 41.612 40.800 0.160 0.000 1.147 347 D HN 0.381 nan 8.370 nan 0.000 0.478 348 I N 2.754 123.353 120.570 0.048 0.000 2.498 348 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 348 I C -0.897 175.194 176.117 -0.044 0.000 1.032 348 I CA -0.955 60.397 61.300 0.085 0.000 1.073 348 I CB 1.324 39.365 38.000 0.068 0.000 1.251 348 I HN 0.181 nan 8.210 nan 0.000 0.426 349 Y N 5.430 125.759 120.300 0.048 0.000 2.393 349 Y HA 0.424 4.973 4.550 -0.001 0.000 0.341 349 Y C 0.153 176.029 175.900 -0.039 0.000 0.988 349 Y CA -0.972 57.107 58.100 -0.036 0.000 1.078 349 Y CB 1.749 40.136 38.460 -0.122 0.000 1.203 349 Y HN 0.267 nan 8.280 nan 0.000 0.453 350 I N 3.842 124.471 120.570 0.098 0.000 2.260 350 I HA 0.022 4.191 4.170 -0.001 0.000 0.297 350 I C 1.263 177.333 176.117 -0.078 0.000 1.143 350 I CA 0.067 61.400 61.300 0.055 0.000 1.271 350 I CB -0.243 37.847 38.000 0.150 0.000 1.461 350 I HN 0.792 nan 8.210 nan 0.000 0.530 351 T N 1.534 116.046 114.554 -0.071 0.000 3.023 351 T HA 0.039 4.388 4.350 -0.001 0.000 0.266 351 T C 0.683 175.326 174.700 -0.096 0.000 1.093 351 T CA 0.489 62.499 62.100 -0.150 0.000 1.129 351 T CB 0.545 69.335 68.868 -0.130 0.000 0.899 351 T HN 0.552 nan 8.240 nan 0.000 0.491 352 E N 0.668 120.810 120.200 -0.096 0.000 2.290 352 E HA 0.427 4.777 4.350 -0.001 0.000 0.274 352 E C -1.702 174.764 176.600 -0.224 0.000 0.889 352 E CA -0.713 55.629 56.400 -0.097 0.000 0.760 352 E CB 1.337 30.949 29.700 -0.145 0.000 1.206 352 E HN 0.297 nan 8.360 nan 0.000 0.419 353 N N 2.908 121.538 118.700 -0.117 0.000 2.864 353 N HA 0.396 5.136 4.740 -0.001 0.000 0.247 353 N C -1.372 174.350 175.510 0.354 0.000 1.071 353 N CA -0.071 52.993 53.050 0.023 0.000 1.056 353 N CB 1.701 40.272 38.487 0.141 0.000 1.661 353 N HN 0.681 nan 8.380 nan 0.000 0.570 354 G N 0.949 110.091 108.800 0.571 0.000 2.340 354 G HA2 0.729 4.688 3.960 -0.001 0.000 0.299 354 G HA3 0.729 4.688 3.960 -0.001 0.000 0.299 354 G C -2.116 172.823 174.900 0.065 0.000 1.291 354 G CA -0.011 45.362 45.100 0.456 0.000 0.841 354 G HN 0.697 nan 8.290 nan 0.000 0.500 355 A N -1.546 121.188 122.820 -0.143 0.000 2.515 355 A HA 0.630 4.950 4.320 -0.001 0.000 0.298 355 A C -0.502 176.593 177.584 -0.815 0.000 1.059 355 A CA -0.018 51.687 52.037 -0.553 0.000 0.698 355 A CB 1.341 19.816 19.000 -0.876 0.000 1.289 355 A HN 2.142 nan 8.150 nan 0.000 0.404 356 C N 4.180 122.700 119.300 -1.300 0.000 2.442 356 C HA 0.646 5.105 4.460 -0.001 0.000 0.362 356 C C -0.624 173.971 174.990 -0.657 0.000 1.242 356 C CA -0.252 57.920 59.018 -1.410 0.000 1.741 356 C CB -2.067 24.805 27.740 -1.447 0.000 2.378 356 C HN 0.478 nan 8.230 nan 0.000 0.549 357 I N 7.668 127.972 120.570 -0.445 0.000 2.468 357 I HA 0.285 4.454 4.170 -0.001 0.000 0.284 357 I C 0.149 176.167 176.117 -0.166 0.000 1.038 357 I CA -0.078 61.076 61.300 -0.243 0.000 1.083 357 I CB 1.418 39.319 38.000 -0.164 0.000 1.223 357 I HN 0.627 nan 8.210 nan 0.000 0.443 358 N N 3.478 122.101 118.700 -0.129 0.000 2.362 358 N HA 0.020 4.759 4.740 -0.001 0.000 0.204 358 N C -0.237 175.269 175.510 -0.007 0.000 1.166 358 N CA -0.025 52.989 53.050 -0.060 0.000 0.831 358 N CB 0.151 38.602 38.487 -0.060 0.000 1.008 358 N HN 0.469 nan 8.380 nan 0.000 0.472 359 D N 1.473 121.865 120.400 -0.012 0.000 2.488 359 D HA 0.007 4.646 4.640 -0.001 0.000 0.238 359 D C 0.841 177.163 176.300 0.036 0.000 1.138 359 D CA 0.787 54.789 54.000 0.002 0.000 0.873 359 D CB 1.269 42.064 40.800 -0.008 0.000 1.183 359 D HN 0.080 nan 8.370 nan 0.000 0.458 360 E N 0.317 120.521 120.200 0.006 0.000 2.446 360 E HA 0.330 4.679 4.350 -0.001 0.000 0.251 360 E C -0.293 176.208 176.600 -0.165 0.000 1.087 360 E CA -0.927 55.447 56.400 -0.044 0.000 0.937 360 E CB 1.099 30.792 29.700 -0.012 0.000 1.254 360 E HN 0.046 nan 8.360 nan 0.000 0.479 361 V N 1.444 121.159 119.914 -0.332 0.000 2.470 361 V HA 0.140 4.260 4.120 -0.001 0.000 0.276 361 V C -0.033 175.975 176.094 -0.144 0.000 1.040 361 V CA -0.085 62.047 62.300 -0.280 0.000 1.008 361 V CB 0.688 32.290 31.823 -0.369 0.000 0.990 361 V HN 0.244 nan 8.190 nan 0.000 0.477 362 V N 4.694 124.550 119.914 -0.096 0.000 2.623 362 V HA 0.444 4.563 4.120 -0.001 0.000 0.304 362 V C 0.386 176.451 176.094 -0.049 0.000 1.054 362 V CA -0.735 61.529 62.300 -0.061 0.000 0.882 362 V CB 1.456 33.253 31.823 -0.042 0.000 1.002 362 V HN 0.986 nan 8.190 nan 0.000 0.424 363 N N 3.708 122.382 118.700 -0.043 0.000 2.735 363 N HA -0.192 4.547 4.740 -0.001 0.000 0.248 363 N C 1.017 176.503 175.510 -0.039 0.000 1.083 363 N CA 1.823 54.852 53.050 -0.035 0.000 0.703 363 N CB -1.018 37.452 38.487 -0.027 0.000 1.005 363 N HN 1.925 nan 8.380 nan 0.000 0.550 364 G N -1.281 107.489 108.800 -0.051 0.000 2.184 364 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.264 364 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.264 364 G C -0.020 174.852 174.900 -0.047 0.000 0.975 364 G CA 1.200 46.269 45.100 -0.051 0.000 0.642 364 G HN 1.038 nan 8.290 nan 0.000 0.536 365 K N -1.441 118.932 120.400 -0.045 0.000 2.466 365 K HA 0.802 5.121 4.320 -0.001 0.000 0.260 365 K C -1.056 175.521 176.600 -0.038 0.000 1.011 365 K CA -1.086 55.189 56.287 -0.020 0.000 0.871 365 K CB 2.426 34.932 32.500 0.010 0.000 1.404 365 K HN 0.275 nan 8.250 nan 0.000 0.450 366 V N 2.009 121.920 119.914 -0.006 0.000 2.284 366 V HA 0.138 4.258 4.120 -0.001 0.000 0.274 366 V C -0.562 175.547 176.094 0.026 0.000 1.023 366 V CA -0.513 61.779 62.300 -0.013 0.000 0.808 366 V CB 0.716 32.533 31.823 -0.009 0.000 1.035 366 V HN 0.773 nan 8.190 nan 0.000 0.445 367 Q N 3.716 123.524 119.800 0.013 0.000 3.159 367 Q HA 0.077 4.416 4.340 -0.001 0.000 0.280 367 Q C 0.534 176.542 176.000 0.012 0.000 1.403 367 Q CA -0.099 55.717 55.803 0.021 0.000 0.957 367 Q CB -0.192 28.552 28.738 0.009 0.000 1.729 367 Q HN 0.834 nan 8.270 nan 0.000 0.551 368 D N -0.061 120.350 120.400 0.020 0.000 2.994 368 D HA -0.037 4.602 4.640 -0.001 0.000 0.240 368 D C -0.289 176.001 176.300 -0.016 0.000 1.195 368 D CA -0.172 53.828 54.000 0.000 0.000 0.957 368 D CB 0.386 41.189 40.800 0.005 0.000 1.105 368 D HN 0.259 nan 8.370 nan 0.000 0.477 369 D N 1.114 121.501 120.400 -0.021 0.000 2.158 369 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 369 D C 1.720 177.985 176.300 -0.059 0.000 0.995 369 D CA 0.921 54.893 54.000 -0.047 0.000 0.846 369 D CB 0.100 40.882 40.800 -0.029 0.000 0.941 369 D HN 0.409 nan 8.370 nan 0.000 0.456 370 R N 0.285 120.766 120.500 -0.031 0.000 2.148 370 R HA -0.048 4.291 4.340 -0.001 0.000 0.227 370 R C 2.322 178.629 176.300 0.011 0.000 1.103 370 R CA 0.785 56.880 56.100 -0.007 0.000 0.983 370 R CB -0.086 30.210 30.300 -0.007 0.000 0.874 370 R HN 0.079 nan 8.270 nan 0.000 0.451 371 R N 0.927 121.413 120.500 -0.023 0.000 2.073 371 R HA 0.000 4.339 4.340 -0.001 0.000 0.229 371 R C 1.943 178.224 176.300 -0.033 0.000 1.120 371 R CA 1.108 57.205 56.100 -0.004 0.000 0.967 371 R CB -0.147 30.141 30.300 -0.021 0.000 0.862 371 R HN 0.130 nan 8.270 nan 0.000 0.436 372 I N 0.296 120.759 120.570 -0.179 0.000 2.179 372 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 372 I C 2.472 178.299 176.117 -0.483 0.000 1.088 372 I CA 1.601 62.576 61.300 -0.542 0.000 1.357 372 I CB -0.384 37.233 38.000 -0.638 0.000 1.051 372 I HN 0.314 nan 8.210 nan 0.000 0.409 373 S N 0.080 115.648 115.700 -0.219 0.000 2.370 373 S HA -0.290 4.179 4.470 -0.001 0.000 0.226 373 S C 2.192 176.805 174.600 0.023 0.000 1.033 373 S CA 1.539 59.680 58.200 -0.099 0.000 1.011 373 S CB -0.495 62.691 63.200 -0.023 0.000 0.852 373 S HN 0.494 nan 8.310 nan 0.000 0.457 374 Y N 1.589 121.893 120.300 0.006 0.000 2.145 374 Y HA -0.071 4.479 4.550 -0.001 0.000 0.286 374 Y C 2.267 178.322 175.900 0.259 0.000 1.145 374 Y CA 2.189 60.387 58.100 0.164 0.000 1.148 374 Y CB -0.432 38.109 38.460 0.136 0.000 0.981 374 Y HN 0.285 nan 8.280 nan 0.000 0.507 375 M N -0.194 119.621 119.600 0.359 0.000 2.159 375 M HA -0.253 4.227 4.480 -0.001 0.000 0.263 375 M C 2.380 178.837 176.300 0.263 0.000 1.063 375 M CA 1.969 57.488 55.300 0.365 0.000 1.110 375 M CB -0.461 32.344 32.600 0.341 0.000 1.374 375 M HN 0.394 nan 8.290 nan 0.000 0.411 376 Q N 0.719 120.560 119.800 0.069 0.000 2.050 376 Q HA -0.232 4.108 4.340 -0.001 0.000 0.202 376 Q C 1.981 178.014 176.000 0.055 0.000 0.980 376 Q CA 1.690 57.578 55.803 0.141 0.000 0.840 376 Q CB 0.010 28.754 28.738 0.010 0.000 0.898 376 Q HN 0.548 nan 8.270 nan 0.000 0.424 377 Q N -0.968 118.828 119.800 -0.007 0.000 2.096 377 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 377 Q C 1.827 177.706 176.000 -0.203 0.000 0.982 377 Q CA 1.810 57.537 55.803 -0.127 0.000 0.850 377 Q CB -0.057 28.578 28.738 -0.171 0.000 0.901 377 Q HN 0.571 nan 8.270 nan 0.000 0.422 378 H N -0.296 118.730 119.070 -0.074 0.000 2.436 378 H HA 0.007 4.563 4.556 -0.001 0.000 0.294 378 H C 1.789 177.155 175.328 0.064 0.000 1.048 378 H CA 0.852 56.908 56.048 0.014 0.000 1.353 378 H CB 0.069 29.897 29.762 0.110 0.000 1.414 378 H HN 0.117 nan 8.280 nan 0.000 0.536 379 L N -0.390 120.924 121.223 0.152 0.000 2.201 379 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 379 L C 2.015 178.960 176.870 0.124 0.000 1.105 379 L CA 0.409 55.338 54.840 0.150 0.000 0.775 379 L CB -0.183 41.992 42.059 0.192 0.000 0.913 379 L HN 0.185 nan 8.230 nan 0.000 0.440 380 V N -0.582 119.254 119.914 -0.129 0.000 2.358 380 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 380 V C 2.509 178.467 176.094 -0.227 0.000 1.047 380 V CA 1.452 63.472 62.300 -0.466 0.000 1.035 380 V CB -0.418 31.016 31.823 -0.648 0.000 0.658 380 V HN 0.488 nan 8.190 nan 0.000 0.452 381 Q N -0.488 119.233 119.800 -0.131 0.000 2.167 381 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 381 Q C 2.352 178.389 176.000 0.061 0.000 0.970 381 Q CA 1.273 57.038 55.803 -0.062 0.000 0.855 381 Q CB -0.544 28.152 28.738 -0.069 0.000 0.911 381 Q HN 0.566 nan 8.270 nan 0.000 0.438 382 V N 0.945 120.923 119.914 0.106 0.000 2.307 382 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 382 V C 2.455 178.590 176.094 0.069 0.000 1.045 382 V CA 1.881 64.280 62.300 0.165 0.000 1.024 382 V CB -0.791 31.208 31.823 0.293 0.000 0.651 382 V HN 0.467 nan 8.190 nan 0.000 0.449 383 H N 0.856 119.850 119.070 -0.127 0.000 2.353 383 H HA -0.171 4.385 4.556 -0.001 0.000 0.300 383 H C 2.502 177.762 175.328 -0.115 0.000 1.090 383 H CA 2.205 58.031 56.048 -0.370 0.000 1.327 383 H CB -0.011 29.421 29.762 -0.550 0.000 1.383 383 H HN 0.295 nan 8.280 nan 0.000 0.508 384 R N 0.228 120.784 120.500 0.093 0.000 2.091 384 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 384 R C 2.478 178.893 176.300 0.193 0.000 1.136 384 R CA 1.322 57.490 56.100 0.113 0.000 0.959 384 R CB -0.237 30.005 30.300 -0.096 0.000 0.856 384 R HN 0.354 nan 8.270 nan 0.000 0.437 385 A N 0.936 123.875 122.820 0.198 0.000 1.898 385 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 385 A C 2.139 179.723 177.584 0.000 0.000 1.181 385 A CA 1.224 53.350 52.037 0.149 0.000 0.620 385 A CB -0.441 18.594 19.000 0.058 0.000 0.819 385 A HN 0.334 nan 8.150 nan 0.000 0.442 386 I N -1.160 119.379 120.570 -0.051 0.000 2.208 386 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 386 I C 2.495 178.552 176.117 -0.100 0.000 1.097 386 I CA 1.870 63.111 61.300 -0.098 0.000 1.363 386 I CB -0.467 37.424 38.000 -0.182 0.000 1.051 386 I HN 0.522 nan 8.210 nan 0.000 0.413 387 H N 0.888 119.816 119.070 -0.236 0.000 2.456 387 H HA -0.157 4.398 4.556 -0.001 0.000 0.296 387 H C 1.416 176.712 175.328 -0.052 0.000 1.079 387 H CA 1.401 57.346 56.048 -0.171 0.000 1.322 387 H CB -0.156 29.512 29.762 -0.157 0.000 1.388 387 H HN 0.205 nan 8.280 nan 0.000 0.538 388 D N -0.865 119.509 120.400 -0.043 0.000 2.336 388 D HA 0.101 4.740 4.640 -0.001 0.000 0.229 388 D C 1.310 177.541 176.300 -0.116 0.000 1.061 388 D CA 0.897 54.871 54.000 -0.042 0.000 0.875 388 D CB -0.050 40.849 40.800 0.165 0.000 0.904 388 D HN 0.653 nan 8.370 nan 0.000 0.525 389 G N 0.510 109.222 108.800 -0.147 0.000 2.157 389 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 389 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 389 G C 0.330 175.059 174.900 -0.285 0.000 0.979 389 G CA -0.161 44.835 45.100 -0.172 0.000 0.650 389 G HN 0.322 nan 8.290 nan 0.000 0.529 390 L N 1.221 122.288 121.223 -0.260 0.000 2.380 390 L HA 0.343 4.682 4.340 -0.001 0.000 0.273 390 L C 0.650 177.399 176.870 -0.201 0.000 1.138 390 L CA -0.918 53.731 54.840 -0.319 0.000 0.832 390 L CB 0.529 42.408 42.059 -0.299 0.000 1.124 390 L HN 0.089 nan 8.230 nan 0.000 0.454 391 H N 3.019 122.047 119.070 -0.070 0.000 2.970 391 H HA 0.138 4.693 4.556 -0.001 0.000 0.226 391 H C -0.381 174.908 175.328 -0.066 0.000 1.909 391 H CA -0.190 55.827 56.048 -0.051 0.000 1.388 391 H CB -0.437 29.302 29.762 -0.039 0.000 1.773 391 H HN 0.161 nan 8.280 nan 0.000 0.559 392 V N 3.258 123.213 119.914 0.068 0.000 2.389 392 V HA 0.031 4.150 4.120 -0.001 0.000 0.264 392 V C 1.305 177.426 176.094 0.045 0.000 1.049 392 V CA -0.465 61.863 62.300 0.047 0.000 0.932 392 V CB 1.217 33.118 31.823 0.130 0.000 1.011 392 V HN 0.406 nan 8.190 nan 0.000 0.475 393 K N 3.274 123.490 120.400 -0.308 0.000 2.314 393 K HA 0.280 4.599 4.320 -0.001 0.000 0.198 393 K C 0.810 176.917 176.600 -0.821 0.000 1.045 393 K CA 0.666 56.631 56.287 -0.536 0.000 0.988 393 K CB 0.753 32.660 32.500 -0.988 0.000 0.783 393 K HN 0.798 nan 8.250 nan 0.000 0.484 394 G N -0.274 108.013 108.800 -0.856 0.000 2.550 394 G HA2 0.409 4.369 3.960 -0.001 0.000 0.293 394 G HA3 0.409 4.369 3.960 -0.001 0.000 0.293 394 G C -2.221 172.409 174.900 -0.450 0.000 1.402 394 G CA -0.622 43.796 45.100 -1.138 0.000 0.784 394 G HN 0.019 nan 8.290 nan 0.000 0.482 395 Y N -0.126 119.888 120.300 -0.477 0.000 2.441 395 Y HA 0.741 5.291 4.550 -0.001 0.000 0.334 395 Y C -1.031 174.940 175.900 0.118 0.000 1.061 395 Y CA -1.058 57.042 58.100 -0.001 0.000 1.032 395 Y CB 2.077 40.679 38.460 0.237 0.000 1.266 395 Y HN 0.514 nan 8.280 nan 0.000 0.441 396 M N 6.160 125.573 119.600 -0.312 0.000 2.093 396 M HA 0.581 5.061 4.480 -0.001 0.000 0.297 396 M C -0.415 175.717 176.300 -0.281 0.000 0.938 396 M CA -0.821 54.391 55.300 -0.146 0.000 0.920 396 M CB 1.827 34.340 32.600 -0.145 0.000 1.517 396 M HN 0.819 nan 8.290 nan 0.000 0.427 397 A N 3.852 126.627 122.820 -0.076 0.000 2.522 397 A HA -0.021 4.298 4.320 -0.001 0.000 0.256 397 A C -0.366 177.247 177.584 0.049 0.000 1.086 397 A CA -0.157 51.862 52.037 -0.031 0.000 0.763 397 A CB 0.075 19.004 19.000 -0.118 0.000 1.024 397 A HN 0.984 nan 8.150 nan 0.000 0.502 398 W N 3.911 125.226 121.300 0.025 0.000 2.692 398 W HA 0.292 4.951 4.660 -0.001 0.000 0.339 398 W C -0.168 176.426 176.519 0.125 0.000 1.415 398 W CA 0.941 58.335 57.345 0.083 0.000 1.389 398 W CB -0.030 29.539 29.460 0.181 0.000 1.492 398 W HN 0.940 nan 8.180 nan 0.000 0.545 399 S N 4.284 119.388 115.700 -0.994 0.000 2.911 399 S HA -0.275 4.194 4.470 -0.001 0.000 0.837 399 S C 0.360 174.763 174.600 -0.327 0.000 0.825 399 S CA 0.086 57.732 58.200 -0.924 0.000 1.489 399 S CB -0.791 61.653 63.200 -1.261 0.000 1.063 399 S HN 0.750 nan 8.310 nan 0.000 0.469 400 L N 5.782 126.898 121.223 -0.178 0.000 2.093 400 L HA 0.297 4.636 4.340 -0.001 0.000 0.208 400 L C 0.526 177.373 176.870 -0.040 0.000 1.085 400 L CA 1.997 56.826 54.840 -0.019 0.000 0.755 400 L CB -0.032 42.059 42.059 0.054 0.000 0.904 400 L HN 0.662 nan 8.230 nan 0.000 0.435 401 L N -0.905 120.262 121.223 -0.094 0.000 2.341 401 L HA 0.414 4.753 4.340 -0.001 0.000 0.267 401 L C -0.596 176.246 176.870 -0.047 0.000 1.009 401 L CA -1.186 53.616 54.840 -0.064 0.000 0.819 401 L CB 1.179 43.220 42.059 -0.030 0.000 1.323 401 L HN -0.224 nan 8.230 nan 0.000 0.425 402 D N 1.644 122.033 120.400 -0.017 0.000 2.414 402 D HA 0.246 4.885 4.640 -0.001 0.000 0.242 402 D C -0.528 175.942 176.300 0.283 0.000 1.129 402 D CA 0.441 54.499 54.000 0.096 0.000 0.885 402 D CB 0.930 41.724 40.800 -0.010 0.000 1.198 402 D HN 0.677 nan 8.370 nan 0.000 0.437 403 N N -0.483 118.411 118.700 0.324 0.000 3.439 403 N HA 0.246 4.985 4.740 -0.001 0.000 0.313 403 N C -1.293 174.271 175.510 0.090 0.000 1.598 403 N CA -0.881 52.357 53.050 0.314 0.000 0.830 403 N CB 0.185 38.736 38.487 0.105 0.000 1.849 403 N HN 0.189 nan 8.380 nan 0.000 0.598 404 F N 1.014 120.761 119.950 -0.338 0.000 2.490 404 F HA 0.266 4.793 4.527 -0.001 0.000 0.357 404 F C 0.661 176.020 175.800 -0.735 0.000 1.166 404 F CA -0.372 57.086 58.000 -0.903 0.000 1.116 404 F CB 0.306 38.758 39.000 -0.914 0.000 1.171 404 F HN 0.615 nan 8.300 nan 0.000 0.576 405 E N 7.283 126.958 120.200 -0.874 0.000 2.392 405 E HA 0.151 4.500 4.350 -0.001 0.000 0.307 405 E C -0.087 176.125 176.600 -0.646 0.000 1.505 405 E CA -0.075 55.958 56.400 -0.612 0.000 1.716 405 E CB -0.595 29.017 29.700 -0.147 0.000 1.450 405 E HN 0.706 nan 8.360 nan 0.000 0.484 406 W N 0.918 121.683 121.300 -0.891 0.000 1.933 406 W HA -0.473 4.186 4.660 -0.001 0.000 0.279 406 W C 1.824 178.140 176.519 -0.338 0.000 1.131 406 W CA 0.957 57.878 57.345 -0.707 0.000 1.071 406 W CB -1.641 27.586 29.460 -0.389 0.000 0.881 406 W HN 0.327 nan 8.180 nan 0.000 0.547 407 A N 0.224 123.359 122.820 0.525 0.000 2.178 407 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 407 A C 1.611 179.347 177.584 0.253 0.000 1.157 407 A CA 1.977 54.308 52.037 0.491 0.000 0.689 407 A CB -0.578 18.791 19.000 0.615 0.000 0.787 407 A HN 0.490 nan 8.150 nan 0.000 0.465 408 E N -0.864 119.392 120.200 0.093 0.000 2.447 408 E HA 0.253 4.603 4.350 -0.001 0.000 0.195 408 E C 1.364 177.943 176.600 -0.035 0.000 1.028 408 E CA 0.609 57.024 56.400 0.025 0.000 0.876 408 E CB -0.204 29.489 29.700 -0.013 0.000 0.885 408 E HN 0.664 nan 8.360 nan 0.000 0.500 409 G N 1.165 109.777 108.800 -0.314 0.000 2.598 409 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.244 409 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.244 409 G C 0.208 174.810 174.900 -0.497 0.000 1.302 409 G CA 0.172 45.020 45.100 -0.419 0.000 0.903 409 G HN 0.255 nan 8.290 nan 0.000 0.575 410 Y N 1.027 121.288 120.300 -0.065 0.000 2.529 410 Y HA 0.094 4.644 4.550 -0.001 0.000 0.290 410 Y C 2.531 178.448 175.900 0.029 0.000 1.177 410 Y CA 0.881 58.903 58.100 -0.129 0.000 1.305 410 Y CB -0.228 37.975 38.460 -0.429 0.000 1.047 410 Y HN 0.484 nan 8.280 nan 0.000 0.522 411 N N 0.155 118.941 118.700 0.144 0.000 2.223 411 N HA -0.098 4.641 4.740 -0.001 0.000 0.185 411 N C 0.224 175.748 175.510 0.023 0.000 1.016 411 N CA 1.005 54.120 53.050 0.108 0.000 0.863 411 N CB 0.011 38.523 38.487 0.043 0.000 0.983 411 N HN -0.014 nan 8.380 nan 0.000 0.429 412 M N 1.749 121.344 119.600 -0.008 0.000 2.080 412 M HA 0.237 4.716 4.480 -0.001 0.000 0.350 412 M C -0.580 175.750 176.300 0.049 0.000 1.143 412 M CA -0.070 55.202 55.300 -0.047 0.000 1.064 412 M CB 0.787 33.355 32.600 -0.054 0.000 1.429 412 M HN -0.044 nan 8.290 nan 0.000 0.418 413 R N 1.833 122.321 120.500 -0.021 0.000 2.308 413 R HA 0.352 4.691 4.340 -0.001 0.000 0.305 413 R C -0.124 176.128 176.300 -0.079 0.000 1.053 413 R CA 0.027 56.152 56.100 0.041 0.000 0.957 413 R CB 0.908 31.222 30.300 0.024 0.000 1.022 413 R HN 0.513 nan 8.270 nan 0.000 0.461 414 F N 0.031 119.984 119.950 0.005 0.000 2.746 414 F HA 0.249 4.776 4.527 -0.001 0.000 0.320 414 F C 1.455 177.225 175.800 -0.050 0.000 1.097 414 F CA -0.349 57.661 58.000 0.017 0.000 1.195 414 F CB 0.889 40.009 39.000 0.200 0.000 1.056 414 F HN 0.663 nan 8.300 nan 0.000 0.562 415 G N 0.146 109.000 108.800 0.089 0.000 2.606 415 G HA2 0.238 4.198 3.960 -0.001 0.000 0.252 415 G HA3 0.238 4.198 3.960 -0.001 0.000 0.252 415 G C 0.673 175.586 174.900 0.021 0.000 1.206 415 G CA -0.382 44.719 45.100 0.002 0.000 0.861 415 G HN 0.148 nan 8.290 nan 0.000 0.561 416 M N -0.014 119.603 119.600 0.029 0.000 2.441 416 M HA 0.308 4.788 4.480 -0.001 0.000 0.244 416 M C 0.063 176.414 176.300 0.086 0.000 1.122 416 M CA 0.656 56.006 55.300 0.084 0.000 1.041 416 M CB 0.277 32.948 32.600 0.117 0.000 1.438 416 M HN 0.238 nan 8.290 nan 0.000 0.484 417 I N 0.091 120.678 120.570 0.029 0.000 2.418 417 I HA 0.208 4.377 4.170 -0.001 0.000 0.287 417 I C -0.182 175.916 176.117 -0.030 0.000 1.008 417 I CA -0.843 60.435 61.300 -0.036 0.000 1.104 417 I CB 1.400 39.361 38.000 -0.065 0.000 1.264 417 I HN 0.045 nan 8.210 nan 0.000 0.438 418 H N 6.751 125.754 119.070 -0.112 0.000 2.683 418 H HA 0.392 4.947 4.556 -0.001 0.000 0.339 418 H C -1.462 173.748 175.328 -0.198 0.000 1.081 418 H CA -0.008 55.963 56.048 -0.128 0.000 1.432 418 H CB 1.493 31.191 29.762 -0.107 0.000 1.462 418 H HN 0.275 nan 8.280 nan 0.000 0.557 419 V N 6.113 125.533 119.914 -0.823 0.000 2.444 419 V HA 0.036 4.155 4.120 -0.001 0.000 0.294 419 V C 0.017 175.447 176.094 -1.106 0.000 1.022 419 V CA -0.924 60.923 62.300 -0.756 0.000 0.850 419 V CB 1.588 32.958 31.823 -0.755 0.000 0.992 419 V HN 0.763 nan 8.190 nan 0.000 0.426 420 D N 3.937 124.043 120.400 -0.491 0.000 2.365 420 D HA 0.230 4.869 4.640 -0.001 0.000 0.237 420 D C 0.580 176.661 176.300 -0.366 0.000 1.190 420 D CA -0.274 53.565 54.000 -0.268 0.000 0.867 420 D CB 0.959 41.766 40.800 0.011 0.000 1.050 420 D HN 0.374 nan 8.370 nan 0.000 0.491 421 F N 2.615 122.498 119.950 -0.110 0.000 2.722 421 F HA -0.004 4.523 4.527 -0.001 0.000 0.298 421 F C 2.220 177.951 175.800 -0.115 0.000 1.175 421 F CA 0.243 58.143 58.000 -0.167 0.000 1.462 421 F CB -0.024 38.793 39.000 -0.304 0.000 1.111 421 F HN 0.277 nan 8.300 nan 0.000 0.592 422 R N -0.539 119.989 120.500 0.046 0.000 2.161 422 R HA 0.048 4.388 4.340 -0.001 0.000 0.213 422 R C 1.736 178.039 176.300 0.006 0.000 1.055 422 R CA 1.673 57.790 56.100 0.029 0.000 0.996 422 R CB -1.180 29.135 30.300 0.026 0.000 0.901 422 R HN 0.398 nan 8.270 nan 0.000 0.456 423 T N -3.594 110.951 114.554 -0.015 0.000 2.986 423 T HA 0.097 4.446 4.350 -0.001 0.000 0.264 423 T C 0.583 175.262 174.700 -0.034 0.000 0.964 423 T CA -0.313 61.773 62.100 -0.022 0.000 0.895 423 T CB 0.523 69.376 68.868 -0.024 0.000 1.163 423 T HN -0.086 nan 8.240 nan 0.000 0.517 424 Q N -0.028 119.736 119.800 -0.061 0.000 2.374 424 Q HA -0.120 4.220 4.340 -0.001 0.000 0.218 424 Q C 0.015 175.964 176.000 -0.086 0.000 0.691 424 Q CA 0.486 56.245 55.803 -0.073 0.000 1.340 424 Q CB -2.563 26.164 28.738 -0.018 0.000 1.498 424 Q HN 0.593 nan 8.270 nan 0.000 0.739 425 V N 1.753 121.620 119.914 -0.079 0.000 2.655 425 V HA 0.089 4.208 4.120 -0.001 0.000 0.300 425 V C 0.907 176.959 176.094 -0.071 0.000 1.044 425 V CA 0.384 62.647 62.300 -0.062 0.000 1.095 425 V CB 0.875 32.673 31.823 -0.042 0.000 0.952 425 V HN 0.094 nan 8.190 nan 0.000 0.485 426 R N 2.659 123.118 120.500 -0.068 0.000 2.312 426 R HA 0.600 4.939 4.340 -0.001 0.000 0.311 426 R C -0.331 175.931 176.300 -0.064 0.000 1.004 426 R CA -0.133 55.922 56.100 -0.076 0.000 0.902 426 R CB 1.441 31.685 30.300 -0.093 0.000 1.073 426 R HN 0.767 nan 8.270 nan 0.000 0.457 427 T N 5.697 120.227 114.554 -0.040 0.000 2.963 427 T HA 0.332 4.681 4.350 -0.001 0.000 0.328 427 T C -2.604 172.033 174.700 -0.105 0.000 1.048 427 T CA -1.525 60.538 62.100 -0.062 0.000 1.033 427 T CB 1.664 70.497 68.868 -0.058 0.000 1.010 427 T HN 0.263 nan 8.240 nan 0.000 0.469 428 P HA 0.109 nan 4.420 nan 0.000 0.264 428 P C 0.029 177.219 177.300 -0.182 0.000 1.193 428 P CA -0.056 62.755 63.100 -0.482 0.000 0.763 428 P CB 0.530 31.556 31.700 -1.123 0.000 0.810 429 K N 2.618 122.972 120.400 -0.076 0.000 2.102 429 K HA 0.136 4.456 4.320 -0.001 0.000 0.244 429 K C 1.526 178.220 176.600 0.157 0.000 1.021 429 K CA -0.605 55.718 56.287 0.059 0.000 0.913 429 K CB 0.340 32.883 32.500 0.072 0.000 1.062 429 K HN 0.359 nan 8.250 nan 0.000 0.485 430 Q N 0.527 120.455 119.800 0.213 0.000 2.226 430 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 430 Q C 2.036 178.226 176.000 0.317 0.000 0.975 430 Q CA 1.859 57.854 55.803 0.319 0.000 0.866 430 Q CB -0.341 28.517 28.738 0.200 0.000 0.915 430 Q HN 0.775 nan 8.270 nan 0.000 0.440 431 S N -0.464 115.370 115.700 0.223 0.000 2.419 431 S HA -0.184 4.286 4.470 -0.001 0.000 0.233 431 S C 1.911 176.720 174.600 0.349 0.000 1.016 431 S CA 0.908 59.266 58.200 0.263 0.000 0.974 431 S CB -0.612 62.676 63.200 0.147 0.000 0.786 431 S HN 0.458 nan 8.310 nan 0.000 0.492 432 Y N 1.767 122.100 120.300 0.055 0.000 2.145 432 Y HA -0.115 4.434 4.550 -0.001 0.000 0.286 432 Y C 1.916 177.752 175.900 -0.107 0.000 1.145 432 Y CA 1.352 59.405 58.100 -0.079 0.000 1.148 432 Y CB -0.674 37.583 38.460 -0.339 0.000 0.981 432 Y HN 0.228 nan 8.280 nan 0.000 0.507 433 Y N -1.915 118.632 120.300 0.411 0.000 2.314 433 Y HA -0.174 4.375 4.550 -0.001 0.000 0.293 433 Y C 2.245 178.219 175.900 0.124 0.000 1.129 433 Y CA 1.221 59.459 58.100 0.230 0.000 1.201 433 Y CB -1.211 37.382 38.460 0.221 0.000 0.999 433 Y HN 0.392 nan 8.280 nan 0.000 0.541 434 W N -0.543 120.854 121.300 0.162 0.000 2.379 434 W HA -0.283 4.376 4.660 -0.001 0.000 0.307 434 W C 2.229 178.757 176.519 0.014 0.000 1.200 434 W CA 1.651 59.043 57.345 0.078 0.000 1.297 434 W CB -0.925 28.592 29.460 0.094 0.000 1.140 434 W HN 0.142 nan 8.180 nan 0.000 0.507 435 Y N 1.595 121.852 120.300 -0.071 0.000 2.224 435 Y HA -0.177 4.373 4.550 -0.001 0.000 0.289 435 Y C 2.814 178.388 175.900 -0.543 0.000 1.146 435 Y CA 2.466 60.333 58.100 -0.388 0.000 1.182 435 Y CB -0.937 37.478 38.460 -0.074 0.000 0.983 435 Y HN -0.017 nan 8.280 nan 0.000 0.524 436 R N 0.412 120.657 120.500 -0.426 0.000 2.091 436 R HA -0.212 4.127 4.340 -0.001 0.000 0.238 436 R C 1.801 177.803 176.300 -0.497 0.000 1.136 436 R CA 2.076 57.882 56.100 -0.489 0.000 0.959 436 R CB -0.518 29.582 30.300 -0.334 0.000 0.856 436 R HN 0.537 nan 8.270 nan 0.000 0.437 437 N N -0.554 117.873 118.700 -0.455 0.000 2.142 437 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 437 N C 1.830 176.909 175.510 -0.719 0.000 1.023 437 N CA 1.202 53.958 53.050 -0.491 0.000 0.852 437 N CB 0.067 38.319 38.487 -0.392 0.000 0.998 437 N HN -0.010 nan 8.380 nan 0.000 0.424 438 V N 1.362 120.708 119.914 -0.948 0.000 2.261 438 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 438 V C 2.489 177.890 176.094 -1.154 0.000 1.047 438 V CA 1.819 63.469 62.300 -1.083 0.000 1.015 438 V CB -0.705 30.331 31.823 -1.311 0.000 0.642 438 V HN 0.313 nan 8.190 nan 0.000 0.446 439 V N 0.026 119.110 119.914 -1.384 0.000 2.343 439 V HA -0.084 4.035 4.120 -0.001 0.000 0.247 439 V C 2.409 178.071 176.094 -0.720 0.000 1.051 439 V CA 2.318 63.746 62.300 -1.453 0.000 1.036 439 V CB -1.753 29.305 31.823 -1.275 0.000 0.654 439 V HN 0.430 nan 8.190 nan 0.000 0.451 440 G N 0.403 108.858 108.800 -0.575 0.000 2.418 440 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 440 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 440 G C 1.439 176.162 174.900 -0.295 0.000 1.158 440 G CA 1.042 45.934 45.100 -0.346 0.000 0.771 440 G HN 0.557 nan 8.290 nan 0.000 0.545 441 N N 0.213 118.623 118.700 -0.483 0.000 2.376 441 N HA -0.051 4.689 4.740 -0.001 0.000 0.177 441 N C 1.199 176.629 175.510 -0.133 0.000 1.024 441 N CA 0.645 53.351 53.050 -0.574 0.000 0.893 441 N CB -0.290 37.267 38.487 -1.550 0.000 0.980 441 N HN 0.562 nan 8.380 nan 0.000 0.439 442 N N -1.279 117.332 118.700 -0.148 0.000 2.878 442 N HA -0.184 4.555 4.740 -0.001 0.000 0.247 442 N C -1.120 174.679 175.510 0.482 0.000 1.021 442 N CA 0.687 53.884 53.050 0.244 0.000 0.873 442 N CB -0.925 37.805 38.487 0.405 0.000 1.128 442 N HN 0.389 nan 8.380 nan 0.000 0.571 443 W N 0.322 121.699 121.300 0.128 0.000 3.062 443 W HA 0.722 5.381 4.660 -0.001 0.000 0.336 443 W C -1.622 174.986 176.519 0.147 0.000 1.224 443 W CA -1.066 56.441 57.345 0.269 0.000 1.159 443 W CB 0.362 29.925 29.460 0.173 0.000 1.454 443 W HN -0.070 nan 8.180 nan 0.000 0.569 444 L N 1.948 123.455 121.223 0.474 0.000 2.370 444 L HA 0.670 5.009 4.340 -0.001 0.000 0.266 444 L C -1.037 176.115 176.870 0.469 0.000 1.002 444 L CA -0.855 54.172 54.840 0.312 0.000 0.818 444 L CB 2.171 44.473 42.059 0.404 0.000 1.325 444 L HN 0.700 nan 8.230 nan 0.000 0.418 445 E N 1.547 121.960 120.200 0.354 0.000 2.246 445 E HA 0.524 4.873 4.350 -0.001 0.000 0.266 445 E C -1.494 175.297 176.600 0.320 0.000 0.880 445 E CA -0.601 56.002 56.400 0.339 0.000 0.762 445 E CB 1.499 31.358 29.700 0.264 0.000 1.180 445 E HN 0.751 nan 8.360 nan 0.000 0.416 446 T N 2.211 116.960 114.554 0.325 0.000 2.837 446 T HA 0.625 4.975 4.350 -0.001 0.000 0.285 446 T C 0.004 174.803 174.700 0.165 0.000 0.984 446 T CA -0.852 61.398 62.100 0.250 0.000 1.049 446 T CB 1.215 70.251 68.868 0.280 0.000 0.947 446 T HN 0.409 nan 8.240 nan 0.000 0.472 447 R N 1.037 121.614 120.500 0.129 0.000 2.771 447 R HA 0.520 4.859 4.340 -0.001 0.000 0.274 447 R C -0.011 176.330 176.300 0.068 0.000 0.987 447 R CA -1.079 55.076 56.100 0.091 0.000 0.908 447 R CB 2.722 33.077 30.300 0.092 0.000 1.213 447 R HN 0.663 nan 8.270 nan 0.000 0.468 448 R N 0.000 120.531 120.500 0.051 0.000 2.786 448 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 448 R CA 0.000 56.123 56.100 0.039 0.000 0.921 448 R CB 0.000 30.318 30.300 0.030 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535